Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization basicity/ CONF8 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:-.3789,1.1367,-1.1297;-1.0412,.4687,-.6986;.5989,.8097,-.9786;1.0942,-2.1452,.6988;-.5143,-1.8885,2.3612;-.5587,3.4122,.8731;1.9773,.3694,-.7929;2.3701,.2716,-1.6673;-2.017,-.4691,-.0951;-1.5219,-1.0952,.4793;1.9815,-.5454,-.4027;-2.3816,-1.0117,-.8032;-.5407,-2.1655,1.4382;-.9078,-3.0565,1.4569;1.9568,-2.0704,.2456;2.6075,-2.0797,.9545;-.7228,3.4593,-.0759;-1.662,3.6646,-.1471;-.5048,2.0445,-.6955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187991/Gau-412.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187991/" 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/ CONF8 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 R19 1 1 1 2 3 4 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 13 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0348 1.0421 1.0142 1.4819 1.4589 1.7944 0.9772 0.964 0.9643 0.9635 0.9946 0.9833 0.9637 1.7402 1.6573 0.9638 0.9623 0.9641 1.5598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 8 2 2 10 4 4 4 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 5 10 14 10 14 14 11 16 16 18 19 19 109.7265 108.6655 109.5888 107.476 109.3592 105.13 108.0106 107.83 105.1349 111.4897 106.2428 111.438 111.485 104.922 111.3788 105.3653 104.7425 106.6743 104.4141 108.8408 107.4547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 13 9 7 1 1 1 13 9 7 1 2 3 4 10 11 19 2 3 4 10 11 19 9 7 15 13 15 17 9 7 15 13 15 17 4 5 1 3 2 5 4 5 1 3 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2818 175.0018 175.9531 178.9095 181.825 180.1521 179.9002 180.6544 180.8683 179.8738 181.1607 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 2 12 12 12 5 5 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 4 5 14 4 5 14 11 16 11 16 11 16 121.7288 8.1137 -118.6565 127.7283 11.805 -101.5328 -108.2781 138.3842 60.1964 -52.4742 -60.4538 -173.1244 -24.1873 -135.1238 -139.1304 109.9332 -25.2346 95.7889 -146.3821 88.7675 -150.2091 -32.38 -91.837 20.1207 29.0911 141.0488 150.0862 -97.956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 320 216 293.8535985457 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= 4.38D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 26 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00136 0.00250 0.00257 0.00465 0.00789 0.01300 0.01486 0.01588 0.01749 0.01890 0.02067 0.02452 0.02574 0.02737 0.03296 0.03678 0.04101 0.04303 0.05426 0.05726 0.05984 0.06481 0.06954 0.07212 0.07809 0.08541 0.08855 0.09385 0.09643 0.10576 0.10710 0.11417 0.11833 0.12704 0.13761 0.15475 0.16271 0.40820 0.41770 0.44497 0.48960 0.50457 0.51285 0.54550 0.54635 0.54694 0.54873 0.54978 0.55357 0.63699 -6.50229294e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.93928 1.94909 1.91139 2.88644 2.85550 3.41644 1.85242 1.82738 1.82678 1.82545 1.87328 1.85978 1.82548 3.34577 3.23308 1.82738 1.82407 1.82697 3.00304 1.90812 1.90782 1.90618 1.92432 1.90874 1.84776 1.92204 1.92947 1.84682 1.95471 1.79534 1.96963 1.93876 1.83658 1.97263 1.89951 1.83870 1.94248 1.83440 1.93881 1.94065 3.15693 3.14816 3.05622 3.07033 3.09168 3.18699 3.13727 3.14101 3.18460 3.09253 3.15543 3.11904 2.02944 0.00448 -2.16497 2.09325 0.31453 -1.72357 -1.77319 2.47190 0.90996 -1.13837 -1.19050 3.04436 -0.36908 -2.38218 -2.43790 1.83218 -0.50749 1.57089 -2.64211 1.57772 -2.62708 -0.55691 -1.54620 0.54367 0.52684 2.61671 2.64388 -1.54944 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00005 0.00007 -0.00011 -0.00008 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00030 0.00001 0.00001 0.00000 -0.00022 -0.00002 0.00023 -0.00049 0.00028 -0.00008 0.00009 -0.00009 0.00020 0.00013 0.00030 -0.00092 0.00031 0.00021 -0.00003 0.00015 0.00037 -0.00007 0.00012 0.00002 -0.00026 -0.00019 0.00007 -0.00028 0.00014 0.00069 -0.00016 0.00006 0.00011 0.00003 -0.00010 -0.00006 -0.00002 -0.00018 0.00020 -0.00001 0.00008 -0.00013 0.00042 0.00021 0.00085 0.00064 -0.00126 -0.00103 -0.00106 -0.00083 -0.00027 -0.00047 -0.00057 -0.00077 -0.00046 -0.00041 -0.00036 -0.00005 0.00000 0.00006 0.00044 0.00074 0.00029 0.00059 0.00007 0.00037 -0.00003 -0.00005 -0.00001 0.00010 0.00006 -0.00006 0.00001 -0.00000 0.00002 0.00003 -0.00000 0.00003 0.00002 -0.00018 -0.00009 -0.00000 0.00000 0.00001 0.00001 -0.00009 -0.00011 0.00019 0.00004 0.00002 -0.00007 0.00004 0.00006 -0.00014 0.00005 -0.00014 0.00001 0.00008 0.00005 -0.00005 -0.00005 0.00005 -0.00013 0.00005 0.00001 -0.00004 -0.00003 -0.00000 0.00010 0.00010 0.00004 -0.00002 -0.00007 -0.00006 0.00013 0.00002 -0.00003 -0.00003 -0.00025 -0.00019 -0.00032 -0.00025 0.00014 0.00025 0.00006 0.00017 -0.00007 -0.00011 0.00000 -0.00004 -0.00000 0.00003 -0.00002 0.00002 -0.00004 -0.00000 0.00006 -0.00001 0.00003 0.00009 -0.00005 -0.00016 0.00001 -0.00009 -0.00015 -0.00025 -0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00013 0.00021 0.00001 0.00001 0.00001 -0.00020 -0.00012 0.00013 -0.00031 0.00032 -0.00007 0.00002 -0.00005 0.00026 -0.00002 0.00035 -0.00106 0.00032 0.00029 0.00002 0.00010 0.00032 -0.00002 -0.00001 0.00006 -0.00025 -0.00023 0.00004 -0.00029 0.00024 0.00080 -0.00013 0.00005 0.00003 -0.00003 0.00003 -0.00004 -0.00005 -0.00021 -0.00005 -0.00020 -0.00023 -0.00038 0.00056 0.00046 0.00091 0.00081 -0.00133 -0.00114 -0.00105 -0.00087 -0.00027 -0.00043 -0.00059 -0.00075 -0.00050 -0.00041 -0.00029 -0.00006 0.00003 0.00015 0.00039 0.00059 0.00030 0.00050 -0.00008 0.00012 1.93928 1.94910 1.91144 2.88644 2.85548 3.41641 1.85244 1.82738 1.82680 1.82546 1.87323 1.85980 1.82548 3.34564 3.23329 1.82739 1.82408 1.82699 3.00284 1.90800 1.90794 1.90587 1.92464 1.90867 1.84778 1.92199 1.92973 1.84681 1.95506 1.79428 1.96995 1.93906 1.83660 1.97273 1.89983 1.83868 1.94247 1.83447 1.93856 1.94042 3.15697 3.14787 3.05646 3.07112 3.09156 3.18703 3.13731 3.14098 3.18463 3.09249 3.15538 3.11882 2.02939 0.00428 -2.16521 2.09287 0.31509 -1.72311 -1.77228 2.47271 0.90863 -1.13951 -1.19155 3.04350 -0.36935 -2.38262 -2.43849 1.83143 -0.50799 1.57048 -2.64241 1.57766 -2.62705 -0.55676 -1.54582 0.54426 0.52714 2.61721 2.64379 -1.54932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.001707 0.000618 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.178892e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 13 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0262 1.0314 1.0115 1.5274 1.5111 1.8079 0.9803 0.967 0.9667 0.966 0.9913 0.9842 0.966 1.7705 1.7109 0.967 0.9653 0.9668 1.5891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 8 2 2 10 4 4 4 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 5 10 14 10 14 14 11 16 16 18 19 19 109.3274 109.3098 109.2161 110.2557 109.3628 105.8691 110.1248 110.5507 105.8152 111.9964 102.8653 112.8514 111.083 105.2285 113.0235 108.8337 105.3498 111.2959 105.1036 111.0857 111.1911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 13 9 7 1 1 1 13 9 7 2 3 4 10 11 19 2 3 4 10 11 9 7 15 13 15 17 9 7 15 13 15 4 5 1 3 2 5 4 5 1 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.8788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3761 175.1087 175.9167 177.1404 182.6008 179.7525 179.9667 182.464 177.1891 180.793 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 2 12 12 12 5 5 10 10 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 4 5 14 4 5 14 11 16 11 16 11 116.2782 0.2566 -124.0439 119.9345 18.0212 -98.7531 -101.5962 141.6295 52.1366 -65.2237 -68.2104 174.4292 -21.1467 -136.4891 -139.6816 104.976 -29.0769 90.0056 -151.382 90.3967 -150.5208 -31.9084 -88.5908 31.1501 30.1856 149.9265 151.4829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0135822053 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:-.3789,1.1367,-1.1297;-1.0412,.4687,-.6986;.5989,.8097,-.9786;1.0942,-2.1452,.6988;-.5143,-1.8885,2.3612;-.5587,3.4122,.8731;1.9773,.3694,-.7929;2.3701,.2716,-1.6673;-2.017,-.4691,-.0951;-1.5219,-1.0951,.4793;1.9815,-.5454,-.4027;-2.3816,-1.0117,-.8031;-.5407,-2.1655,1.4382;-.9078,-3.0565,1.4569;1.9568,-2.0704,.2456;2.6075,-2.0797,.9545;-.7228,3.4593,-.0759;-1.662,3.6646,-.1471;-.5048,2.0445,-.6955; 0.000000 1.034773 0.000000 1.042075 1.698411 0.000000 4.035389 3.653047 3.433692 0.000000 4.621346 3.898222 4.435508 2.327398 0.000000 3.036730 3.371597 3.397313 5.800576 5.505806 0.000000 2.500778 3.021578 1.458856 3.054220 4.610323 4.297160 0.000000 2.931581 3.551574 1.975063 3.614849 5.405067 4.989469 0.963519 0.000000 2.516464 1.481872 3.042889 3.622085 3.210300 4.257764 4.140644 4.718818 0.000000 2.979350 2.015930 3.201837 2.827543 2.277349 4.625931 4.001009 4.650090 0.983330 0.000000 2.988202 3.201901 2.019738 2.135378 3.958800 4.872623 0.994560 1.554915 4.011056 3.654296 0.000000 2.955221 1.999825 3.497447 3.952487 3.777362 5.069937 4.572523 4.997221 0.963735 1.546150 4.406187 0.000000 4.186319 3.428615 3.998948 1.794440 0.964022 5.606321 4.212391 4.904724 2.721854 1.740158 3.517819 3.121531 0.000000 4.955147 4.134106 4.811381 2.326645 1.528673 6.504398 5.012234 5.619721 3.214634 2.275947 4.255778 3.385424 0.963837 0.000000 4.199089 4.040528 3.411356 0.977230 3.258099 6.064673 2.651730 3.052051 4.297832 3.620355 1.657284 4.587174 2.769223 3.262704 0.000000 4.858791 4.747598 4.014940 1.536132 3.429513 6.339753 3.073874 3.529687 5.008216 4.271717 2.141941 5.396421 3.186319 3.682939 0.962336 0.000000 2.573540 3.071296 3.095440 5.942312 5.880597 0.964250 4.165539 4.717988 4.136096 4.657192 4.843218 4.823944 5.827857 6.696199 6.153079 6.544655 0.000000 3.000344 3.302051 3.735418 6.485796 6.200461 1.523807 4.951751 5.484604 4.149205 4.802816 5.573507 4.776622 6.144996 6.950907 6.792629 7.241494 0.964057 0.000000 1.014162 1.664633 1.680204 4.696218 4.981186 2.081860 2.996066 3.514620 2.994241 3.503150 3.602069 3.588120 4.720015 5.551198 4.886470 5.423857 1.559789 2.065052 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:-1.4097,.1843,-.7819;-.8802,-.703,-.7266;-.7907,.9802,-.519;2.4817,.3127,.2787;2.1578,-1.6173,1.5386;-3.126,-.0789,1.7095;.0566,2.1148,-.1679;.0623,2.7157,-.9211;-.1506,-1.9912,-.6609;.7042,-1.8333,-.2012;.9976,1.807,-.0742;.0897,-2.2404,-1.5603;2.1991,-1.4312,.5936;2.9274,-1.9708,.266;2.5569,1.265,.0728;2.9127,1.6615,.8742;-3.4317,.0564,.805;-3.9084,-.7533,.5891;-2.1926,.1357,-.139; 1.8814568 0.9955483 0.7344332 -19.16505 -19.15326 -19.15220 -19.14114 -19.13688 -19.13146 -1.07344 -1.04617 -1.04001 -1.03342 -1.02297 -1.01335 -0.57305 -0.57236 -0.55440 -0.55202 -0.54930 -0.54426 -0.54014 -0.45062 -0.43946 -0.42384 -0.40586 -0.40312 -0.38448 -0.35048 -0.34718 -0.34147 -0.33794 -0.33098 0.00420 0.02984 0.04591 0.06173 0.08115 0.09869 0.10833 0.11423 0.11868 0.12940 0.13786 0.14315 0.14748 0.15498 0.16514 0.17380 0.17922 0.19035 0.19889 0.20894 0.21316 0.22154 0.22690 0.24421 0.24681 0.26247 0.26786 0.28486 0.29314 0.30300 0.30480 0.31789 0.33360 0.35131 0.37135 0.38293 0.44254 0.47269 0.48689 0.49310 0.50071 0.50103 0.51486 0.54074 0.55031 0.58243 0.59540 0.64429 0.64810 0.66012 0.87945 0.91150 0.91703 0.93885 0.94692 0.95191 0.95822 0.98511 0.99561 1.00710 1.01547 1.02781 1.05069 1.06594 1.08407 1.09703 1.11579 1.12565 1.16598 1.19258 1.22060 1.23632 1.24777 1.27377 1.28295 1.29279 1.31928 1.33124 1.35151 1.37729 1.38555 1.42672 1.43612 1.44907 1.46792 1.48685 1.59036 1.59109 1.59658 1.61627 1.62664 1.64023 1.67480 1.68841 1.72654 1.76446 1.80157 1.88490 1.90113 1.96410 1.96918 1.99975 2.00617 2.02516 2.03864 2.08237 2.12879 2.23400 2.26937 2.27540 2.34280 2.38389 2.40453 2.55179 2.56351 2.56454 2.57621 2.60135 2.65530 2.66261 2.71637 2.72384 2.74516 2.77146 2.81226 2.83030 3.09168 3.09508 3.09783 3.10377 3.12183 3.13673 3.14211 3.15832 3.18196 3.23049 3.28104 3.28321 3.28704 3.29597 3.30160 3.30890 3.33111 3.49679 3.63919 3.64811 3.67073 3.71057 3.76013 3.84932 3.86310 3.88473 3.88911 3.90612 3.90919 3.93107 4.93818 4.96958 4.97355 4.99001 5.03343 5.11372 5.33682 5.34789 5.39678 5.41755 5.43579 5.58382 5.59395 5.64609 5.65700 5.67276 5.78195 5.83612 49.83813 49.86729 49.87637 49.89832 49.91391 49.93136 1-A. 2.3154 -4.7013 2.6917 5.8914 -10.8627 -26.0492 -26.5507 -2.2878 2.4639 -2.2745 10.2915 -4.8950 -5.3965 -2.2878 2.4639 -2.2745 -2.1624 -0.0541 12.3441 29.2188 -58.4559 46.2240 2.4088 -12.0675 -12.2469 8.1029 -767.2794 -463.7816 -88.1617 44.8534 23.9990 -38.2611 -23.5571 -10.8012 1.3261 -175.2783 -136.1844 -62.5951 -8.9303 25.5492 -3.9104 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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; 0.000000 1.026225 0.000000 1.031417 1.678567 0.000000 4.093443 3.683993 3.518819 0.000000 4.652955 3.937329 4.513161 2.348025 0.000000 3.094580 3.428136 3.458628 5.718983 5.340763 0.000000 2.542471 3.043220 1.511068 3.142154 4.735267 4.394698 0.000000 3.014581 3.590198 2.056004 3.718911 5.533754 5.143920 0.965984 0.000000 2.553587 1.527440 3.061786 3.591458 3.218046 4.338791 4.175989 4.751594 0.000000 3.040625 2.082320 3.261729 2.797969 2.302506 4.667366 4.071549 4.713425 0.984153 0.000000 3.021442 3.216431 2.063796 2.229529 4.082199 4.892815 0.991295 1.561881 4.024995 3.702772 0.000000 3.030892 2.074163 3.541868 3.970638 3.824211 5.180065 4.620042 5.040998 0.966003 1.555607 4.444011 0.000000 4.285315 3.523714 4.124233 1.807903 0.967006 5.545546 4.352605 5.048037 2.752366 1.770505 3.649948 3.192520 0.000000 5.090626 4.265933 4.961162 2.358276 1.536702 6.459069 5.161341 5.776443 3.277272 2.325731 4.397952 3.498417 0.967009 0.000000 4.234913 4.039295 3.470237 0.980260 3.288105 5.994624 2.701330 3.125697 4.242678 3.573195 1.710871 4.573734 2.785263 3.294064 0.000000 4.951322 4.808528 4.137201 1.547117 3.507973 6.331541 3.189265 3.643687 5.017105 4.286973 2.249076 5.428624 3.226275 3.702237 0.965256 0.000000 2.599832 3.118166 3.090858 5.870512 5.753173 0.966690 4.181751 4.801008 4.237805 4.717873 4.808949 4.966890 5.803694 6.703890 6.074572 6.517807 0.000000 3.086010 3.467379 3.781777 6.550628 6.235584 1.534998 5.014023 5.589744 4.418422 5.030822 5.621724 5.079540 6.285024 7.133157 6.830139 7.326316 0.966792 0.000000 1.011462 1.662128 1.665414 4.679235 4.923460 2.136633 3.029833 3.604813 3.036898 3.539494 3.599424 3.669864 4.742465 5.607513 4.859207 5.457991 1.589141 2.137940 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:-1.4643,.1378,-.8162;-.876,-.703,-.8099;-.8864,.9605,-.5858;2.4467,.3632,.371;2.1149,-1.6219,1.5802;-3.051,-.2854,1.8068;-.0458,2.1715,-.2538;-.0235,2.7791,-1.0045;-.0203,-1.9682,-.8024;.8186,-1.8068,-.3137;.8928,1.8894,-.1054;.2406,-2.2065,-1.7015;2.2532,-1.4131,.6463;3.0338,-1.9207,.3854;2.4843,1.3191,.1571;2.884,1.7382,.9294;-3.3823,-.055,.9283;-3.998,-.7638,.6974;-2.195,.0399,-.1237; 1.7790798 0.9828103 0.7349943 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= 4.44D-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 9.10965545e-01 -1.84962090e+00 1.05901566e+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 -0.000548643 -0.000010358 -0.000316611 0.001673628 0.002141904 -0.001282788 -0.002298598 0.001134847 -0.000025320 -0.003308741 -0.000397776 0.001195531 0.000416577 0.001466127 0.002878024 0.001515502 0.000101285 0.003032860 0.001309556 0.000512101 0.000845432 0.001937339 0.000455249 -0.002644026 -0.001574593 0.000610352 0.001068778 0.001037103 -0.001441400 0.001344149 0.000230166 -0.000471891 0.000372701 -0.001965869 -0.001296708 -0.001995595 0.000810985 0.001073456 -0.001474263 -0.001338821 -0.003293518 -0.000322343 0.000702454 -0.000558907 -0.002024018 0.002933404 -0.000658444 0.002085375 0.001192170 0.001047529 -0.000550264 -0.003213482 0.001427520 -0.001117031 0.000489863 -0.001841369 -0.001070590 0.003308741 0.001563968 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.317799131518 -459.317799982114 -0.000000850596 -459.317799982818 -0.000000000705 -459.317799992470 -0.000000009652 -459.317799992645 -0.000000000175 -459.317799992650 -0.000000000005 -459.317799993 6 4.576776433662e+02 -1.656972461591e+03 4.491949552407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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) PT5393S Tue Jul 18 19:16:23 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 -0.762506 0.533790 0.535639 0.435287 0.324869 0.331260 -0.753862 0.332028 -0.744658 0.458259 0.464563 0.333191 -0.629840 0.327598 -0.743763 0.325272 -0.626782 0.330230 0.529427 1.00000 -19.17595 -19.15229 -19.15154 -19.14037 -19.13719 -19.13026 -1.08055 -1.04255 -1.03749 -1.02942 -1.02196 -1.01167 -0.57941 -0.57742 -0.55276 -0.55139 -0.54765 -0.54429 -0.53819 -0.44825 -0.43665 -0.42219 -0.40498 -0.40217 -0.38647 -0.35026 -0.34604 -0.34083 -0.33831 -0.33012 0.00346 0.02971 0.04507 0.05950 0.07994 0.09779 0.10820 0.11329 0.11833 0.12766 0.13500 0.14051 0.14804 0.15477 0.16710 0.17189 0.17659 0.18797 0.19468 0.20542 0.21127 0.22062 0.22156 0.24114 0.24554 0.25849 0.26945 0.27973 0.29224 0.29339 0.29718 0.31749 0.32157 0.34206 0.35807 0.36848 0.43732 0.47571 0.48662 0.49629 0.50155 0.50464 0.51266 0.53974 0.54618 0.57500 0.59440 0.64256 0.64297 0.65048 0.88145 0.91781 0.92433 0.94674 0.94979 0.95518 0.96164 0.98449 0.99833 1.01045 1.01232 1.02342 1.04748 1.05754 1.07845 1.09359 1.10619 1.12070 1.16958 1.19558 1.22018 1.23977 1.25891 1.27574 1.28614 1.28887 1.30951 1.31693 1.34943 1.36573 1.37023 1.40449 1.41896 1.44246 1.44837 1.47094 1.57076 1.57597 1.58549 1.60790 1.61931 1.62558 1.66877 1.68033 1.72392 1.75489 1.78520 1.88237 1.89699 1.96382 1.96650 2.00454 2.01274 2.02905 2.05325 2.08095 2.11816 2.23042 2.24929 2.25560 2.31961 2.35326 2.37564 2.53012 2.54076 2.55729 2.56567 2.57562 2.60740 2.63535 2.68767 2.71295 2.72441 2.76057 2.79691 2.80858 3.08897 3.09654 3.10069 3.10657 3.12454 3.13268 3.13853 3.15446 3.16801 3.21803 3.27117 3.27829 3.28024 3.28555 3.29407 3.30190 3.32309 3.51100 3.65525 3.66038 3.66914 3.70302 3.73977 3.83980 3.84870 3.87201 3.87469 3.89657 3.90180 3.91321 4.93743 4.96451 4.97163 4.97992 5.02764 5.09125 5.33747 5.34517 5.38441 5.40636 5.42349 5.58267 5.58838 5.63707 5.64774 5.66787 5.74370 5.77650 49.82919 49.86340 49.87037 49.89037 49.90410 49.91990 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 -0.725448 0.532163 0.528118 0.432171 0.324030 0.334568 -0.751192 0.334038 -0.750793 0.452838 0.454874 0.335834 -0.632320 0.329131 -0.749756 0.327692 -0.640485 0.334841 0.529697 1.00000 7.59930275e-01 -1.81330225e+00 1.01338500e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9316 -4.6090 2.5758 5.6221 -8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827 11.6872 -6.3794 -5.3078 -1.4589 2.4636 -3.6827 -10.3408 3.4937 11.4255 28.7002 -59.5813 46.2591 3.5018 -13.4537 -11.2157 11.1915 -666.2405 -473.4534 -103.3942 49.9206 20.2308 -32.5073 -30.4817 -13.2308 -0.5358 -169.9617 -138.5520 -61.5584 -19.3646 26.5015 -0.7114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3178 6.227E-9 1.453E-5 -5.3128686,6.1937511,-0.8808825,-3.4267337,-0.8226916,-4.7655042 C01 [X(H13O6)] -1.2665769 -0.7463609 1.6526453 -0.000002718 -0.000019084 -0.000005703 0.000025104 0.000019546 0.000004428 -0.000027688 0.000010253 0.000005288 -0.000017063 0.000011532 -0.000010184 0.000010539 -0.000006597 0.000007716 0.000013762 -0.000008837 0.000028267 -0.000023373 -0.000008442 0.000009546 0.000009126 -0.000007460 -0.000018622 -0.000022684 0.000026082 -0.000008787 0.000035960 -0.000029394 0.000010613 0.000008013 0.000010444 -0.000012330 -0.000010150 -0.000018256 0.000015805 -0.000001404 0.000014300 0.000006415 -0.000000369 -0.000004938 -0.000004007 0.000001662 -0.000015329 -0.000018620 0.000013984 0.000011092 -0.000009005 0.000004011 -0.000001960 -0.000009743 -0.000010043 -0.000000323 -0.000007000 -0.000006669 0.000017371 0.000015923 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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization basicity/ CONF8 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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; Optimization basicity/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 6 7 7 9 9 10 11 13 15 17 17 2 3 19 9 7 13 15 13 17 8 11 10 12 13 15 14 16 18 19 1.0262 1.0314 1.0115 1.5274 1.5111 1.8079 0.9803 0.967 0.9667 0.966 0.9913 0.9842 0.966 1.7705 1.7109 0.967 0.9653 0.9668 1.5891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 3 3 8 2 2 10 4 4 4 5 5 10 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 5 10 14 10 14 14 11 16 16 18 19 19 109.3274 109.3098 109.2161 110.2557 109.3628 105.8691 110.1248 110.5507 105.8152 111.9964 102.8653 112.8514 111.083 105.2285 113.0235 108.8337 105.3498 111.2959 105.1036 111.0857 111.1911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 13 9 7 1 1 1 13 9 7 1 2 3 4 10 11 19 2 3 4 10 11 19 9 7 15 13 15 17 9 7 15 13 15 17 4 5 1 3 2 5 4 5 1 3 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.8788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3761 175.1087 175.9167 177.1404 182.6008 179.7525 179.9667 182.464 177.1891 180.793 178.7076 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 2 12 12 12 5 5 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 4 5 14 4 5 14 11 16 11 16 11 16 116.2782 0.2566 -124.0439 119.9345 18.0212 -98.7531 -101.5962 141.6295 52.1366 -65.2237 -68.2104 174.4292 -21.1467 -136.4891 -139.6816 104.976 -29.0769 90.0056 -151.382 90.3967 -150.5208 -31.9084 -88.5908 31.1501 30.1856 149.9265 151.4829 -88.7761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00023 0.00045 0.00138 0.00173 0.00214 0.00392 0.00485 0.00559 0.00610 0.00775 0.00809 0.00888 0.00994 0.01111 0.01188 0.01330 0.01451 0.01465 0.01599 0.01747 0.01831 0.01931 0.02006 0.02143 0.02384 0.02576 0.02807 0.03090 0.03266 0.03383 0.03715 0.05228 0.06270 0.06341 0.06847 0.07330 0.07425 0.08629 0.33817 0.34727 0.39117 0.43100 0.45490 0.46657 0.52065 0.52173 0.52310 0.52411 0.52448 0.52465 0.52661 Angle between quadratic step and forces= 67.79 degrees. 1 2 3 0.00213944 0.00000258 0.00000000 0.00000176 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.93928 1.94909 1.91139 2.88644 2.85550 3.41644 1.85242 1.82738 1.82678 1.82545 1.87328 1.85978 1.82548 3.34577 3.23308 1.82738 1.82407 1.82697 3.00304 1.90812 1.90782 1.90618 1.92432 1.90874 1.84776 1.92204 1.92947 1.84682 1.95471 1.79534 1.96963 1.93876 1.83658 1.97263 1.89951 1.83870 1.94248 1.83440 1.93881 1.94065 3.15693 3.14816 3.05622 3.07033 3.09168 3.18699 3.13727 3.14101 3.18460 3.09253 3.15543 3.11904 2.02944 0.00448 -2.16497 2.09325 0.31453 -1.72357 -1.77319 2.47190 0.90996 -1.13837 -1.19050 3.04436 -0.36908 -2.38218 -2.43790 1.83218 -0.50749 1.57089 -2.64211 1.57772 -2.62708 -0.55691 -1.54620 0.54367 0.52684 2.61671 2.64388 -1.54944 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00015 0.00019 0.00051 0.00036 -0.00028 0.00004 -0.00001 0.00005 0.00003 -0.00002 0.00011 0.00001 -0.00111 0.00005 0.00001 0.00003 0.00002 -0.00091 -0.00047 0.00003 -0.00009 0.00070 -0.00036 -0.00004 0.00004 0.00088 -0.00016 0.00164 -0.00309 0.00020 0.00204 0.00010 -0.00078 0.00003 -0.00006 -0.00196 0.00012 -0.00018 -0.00043 -0.00009 -0.00074 0.00140 0.00149 -0.00013 0.00008 -0.00007 -0.00025 -0.00003 0.00012 0.00026 -0.00023 -0.00049 -0.00054 -0.00095 -0.00100 0.00287 0.00250 0.00327 0.00291 -0.00145 -0.00127 -0.00083 -0.00065 -0.00145 -0.00027 -0.00212 -0.00094 -0.00309 -0.00168 -0.00092 -0.00183 -0.00042 0.00034 0.00084 -0.00132 0.00239 0.00023 -0.00030 -0.00245 -0.00016 -0.00015 0.00019 0.00051 0.00036 -0.00028 0.00004 -0.00001 0.00005 0.00003 -0.00002 0.00011 0.00001 -0.00111 0.00005 0.00001 0.00003 0.00002 -0.00091 -0.00047 0.00003 -0.00009 0.00070 -0.00036 -0.00004 0.00004 0.00088 -0.00016 0.00164 -0.00309 0.00020 0.00205 0.00010 -0.00078 0.00003 -0.00006 -0.00196 0.00012 -0.00018 -0.00043 -0.00009 -0.00074 0.00140 0.00149 -0.00013 0.00008 -0.00007 -0.00025 -0.00003 0.00012 0.00026 -0.00023 -0.00049 -0.00054 -0.00095 -0.00100 0.00287 0.00250 0.00327 0.00291 -0.00145 -0.00127 -0.00083 -0.00065 -0.00145 -0.00027 -0.00212 -0.00094 -0.00308 -0.00168 -0.00092 -0.00183 -0.00043 0.00034 0.00084 -0.00132 0.00239 0.00023 -0.00030 -0.00245 1.93913 1.94895 1.91158 2.88695 2.85587 3.41616 1.85246 1.82737 1.82683 1.82547 1.87326 1.85989 1.82549 3.34466 3.23312 1.82739 1.82409 1.82700 3.00213 1.90765 1.90785 1.90609 1.92503 1.90838 1.84772 1.92208 1.93035 1.84667 1.95635 1.79225 1.96982 1.94081 1.83669 1.97185 1.89954 1.83864 1.94052 1.83452 1.93863 1.94022 3.15684 3.14741 3.05762 3.07181 3.09156 3.18707 3.13720 3.14076 3.18457 3.09265 3.15569 3.11881 2.02895 0.00394 -2.16592 2.09225 0.31740 -1.72106 -1.76992 2.47481 0.90850 -1.13964 -1.19133 3.04372 -0.37053 -2.38245 -2.44002 1.83124 -0.51057 1.56921 -2.64303 1.57589 -2.62751 -0.55657 -1.54537 0.54235 0.52922 2.61694 2.64358 -1.55189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000009 0.005877 0.002140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.519911e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 290.7856182944 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) -0.0132243041 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026225 0.000000 1.031417 1.678567 0.000000 4.093443 3.683993 3.518819 0.000000 4.652955 3.937329 4.513161 2.348025 0.000000 3.094580 3.428136 3.458628 5.718983 5.340763 0.000000 2.542471 3.043220 1.511068 3.142154 4.735267 4.394698 0.000000 3.014581 3.590198 2.056004 3.718911 5.533754 5.143920 0.965984 0.000000 2.553587 1.527440 3.061786 3.591458 3.218046 4.338791 4.175989 4.751594 0.000000 3.040625 2.082320 3.261729 2.797969 2.302506 4.667366 4.071549 4.713425 0.984153 0.000000 3.021442 3.216431 2.063796 2.229529 4.082199 4.892815 0.991295 1.561881 4.024995 3.702772 0.000000 3.030892 2.074163 3.541868 3.970638 3.824211 5.180065 4.620042 5.040998 0.966003 1.555607 4.444011 0.000000 4.285315 3.523714 4.124233 1.807903 0.967006 5.545546 4.352605 5.048037 2.752366 1.770505 3.649948 3.192520 0.000000 5.090626 4.265933 4.961162 2.358276 1.536702 6.459069 5.161341 5.776443 3.277272 2.325731 4.397952 3.498417 0.967009 0.000000 4.234913 4.039295 3.470237 0.980260 3.288105 5.994624 2.701330 3.125697 4.242678 3.573195 1.710871 4.573734 2.785263 3.294064 0.000000 4.951322 4.808528 4.137201 1.547117 3.507973 6.331541 3.189265 3.643687 5.017105 4.286973 2.249076 5.428624 3.226275 3.702237 0.965256 0.000000 2.599832 3.118166 3.090858 5.870512 5.753173 0.966690 4.181751 4.801008 4.237805 4.717873 4.808949 4.966890 5.803694 6.703890 6.074572 6.517807 0.000000 3.086010 3.467379 3.781777 6.550628 6.235584 1.534998 5.014023 5.589744 4.418422 5.030822 5.621724 5.079540 6.285024 7.133157 6.830139 7.326316 0.966792 0.000000 1.011462 1.662128 1.665414 4.679235 4.923460 2.136633 3.029833 3.604813 3.036898 3.539494 3.599424 3.669864 4.742465 5.607513 4.859207 5.457991 1.589141 2.137940 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:-1.4643,.1378,-.8162;-.876,-.703,-.8099;-.8864,.9605,-.5858;2.4467,.3632,.371;2.1149,-1.6219,1.5802;-3.051,-.2854,1.8068;-.0458,2.1715,-.2538;-.0235,2.7791,-1.0045;-.0203,-1.9682,-.8024;.8186,-1.8068,-.3137;.8928,1.8894,-.1054;.2406,-2.2065,-1.7015;2.2532,-1.4131,.6463;3.0338,-1.9207,.3854;2.4843,1.3191,.1571;2.884,1.7382,.9294;-3.3823,-.055,.9283;-3.998,-.7638,.6974;-2.195,.0399,-.1237; 1.7790798 0.9828103 0.7349943 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= 4.44D-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 -459.317799992655 -459.317799993 1 4.576776409887e+02 -1.656972457606e+03 4.491949536333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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=253805415. 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= 2.32D+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= 7.69D-01 1.47D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.55D-03 1.18D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.50D-05 4.21D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.01D-08 1.78D-05. 29 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.12D-11 6.17D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.36D-14 1.75D-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 60.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.456 -0.017 62.302 0.306 0.344 56.999 58.631 0.062 57.690 0.664 0.242 55.079 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1362.100S Tue Jul 18 19:19:15 2023 -19.17595 -19.15229 -19.15154 -19.14037 -19.13719 -19.13026 -1.08055 -1.04255 -1.03749 -1.02942 -1.02196 -1.01167 -0.57941 -0.57742 -0.55276 -0.55139 -0.54765 -0.54429 -0.53819 -0.44825 -0.43665 -0.42219 -0.40498 -0.40217 -0.38647 -0.35026 -0.34604 -0.34083 -0.33831 -0.33012 0.00346 0.02971 0.04507 0.05950 0.07994 0.09779 0.10820 0.11329 0.11833 0.12766 0.13500 0.14051 0.14804 0.15477 0.16710 0.17189 0.17659 0.18797 0.19468 0.20542 0.21127 0.22062 0.22156 0.24114 0.24554 0.25849 0.26945 0.27973 0.29224 0.29339 0.29718 0.31749 0.32157 0.34206 0.35807 0.36848 0.43732 0.47571 0.48662 0.49629 0.50155 0.50464 0.51266 0.53974 0.54618 0.57500 0.59440 0.64256 0.64297 0.65048 0.88145 0.91781 0.92433 0.94674 0.94979 0.95518 0.96164 0.98449 0.99833 1.01045 1.01232 1.02342 1.04748 1.05754 1.07845 1.09359 1.10619 1.12070 1.16958 1.19558 1.22018 1.23977 1.25891 1.27574 1.28614 1.28887 1.30951 1.31693 1.34943 1.36573 1.37023 1.40449 1.41896 1.44246 1.44837 1.47094 1.57076 1.57597 1.58549 1.60790 1.61931 1.62558 1.66877 1.68033 1.72392 1.75489 1.78520 1.88237 1.89699 1.96382 1.96650 2.00454 2.01274 2.02905 2.05325 2.08095 2.11816 2.23042 2.24929 2.25560 2.31961 2.35326 2.37564 2.53012 2.54076 2.55729 2.56567 2.57562 2.60740 2.63535 2.68767 2.71295 2.72441 2.76057 2.79691 2.80858 3.08897 3.09654 3.10069 3.10657 3.12454 3.13268 3.13853 3.15446 3.16801 3.21803 3.27117 3.27829 3.28024 3.28555 3.29407 3.30190 3.32309 3.51100 3.65525 3.66038 3.66914 3.70302 3.73977 3.83980 3.84870 3.87201 3.87469 3.89657 3.90180 3.91321 4.93743 4.96451 4.97163 4.97992 5.02764 5.09125 5.33747 5.34517 5.38441 5.40636 5.42349 5.58267 5.58838 5.63707 5.64774 5.66787 5.74370 5.77650 49.82919 49.86340 49.87037 49.89037 49.90410 49.91990 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 -0.725448 0.532163 0.528118 0.432171 0.324030 0.334568 -0.751192 0.334038 -0.750793 0.452838 0.454874 0.335834 -0.632320 0.329131 -0.749756 0.327692 -0.640485 0.334841 0.529697 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.864530 0.037719 0.037879 0.020841 0.010107 0.028924 1.00000 7.59930127e-01 -1.81330224e+00 1.01338494e+00 6.34559782e+01 -1.72931510e-02 6.23018742e+01 3.06291337e-01 3.43524687e-01 5.69991486e+01 -18.9678 -6.8879 0.0009 0.0012 0.0012 11.6181 25.4057 30.4500 56.2543 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 23.8495 29.3776 55.9997 66.2112 73.0626 107.4620 180.7163 190.6021 205.2413 235.8753 238.3957 258.0199 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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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; 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 output=wfx 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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; 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/ CONF8 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 30 290.7856182944 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) -0.0132243041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026225 0.000000 1.031417 1.678567 0.000000 4.093443 3.683993 3.518819 0.000000 4.652955 3.937329 4.513161 2.348025 0.000000 3.094580 3.428136 3.458628 5.718983 5.340763 0.000000 2.542471 3.043220 1.511068 3.142154 4.735267 4.394698 0.000000 3.014581 3.590198 2.056004 3.718911 5.533754 5.143920 0.965984 0.000000 2.553587 1.527440 3.061786 3.591458 3.218046 4.338791 4.175989 4.751594 0.000000 3.040625 2.082320 3.261729 2.797969 2.302506 4.667366 4.071549 4.713425 0.984153 0.000000 3.021442 3.216431 2.063796 2.229529 4.082199 4.892815 0.991295 1.561881 4.024995 3.702772 0.000000 3.030892 2.074163 3.541868 3.970638 3.824211 5.180065 4.620042 5.040998 0.966003 1.555607 4.444011 0.000000 4.285315 3.523714 4.124233 1.807903 0.967006 5.545546 4.352605 5.048037 2.752366 1.770505 3.649948 3.192520 0.000000 5.090626 4.265933 4.961162 2.358276 1.536702 6.459069 5.161341 5.776443 3.277272 2.325731 4.397952 3.498417 0.967009 0.000000 4.234913 4.039295 3.470237 0.980260 3.288105 5.994624 2.701330 3.125697 4.242678 3.573195 1.710871 4.573734 2.785263 3.294064 0.000000 4.951322 4.808528 4.137201 1.547117 3.507973 6.331541 3.189265 3.643687 5.017105 4.286973 2.249076 5.428624 3.226275 3.702237 0.965256 0.000000 2.599832 3.118166 3.090858 5.870512 5.753173 0.966690 4.181751 4.801008 4.237805 4.717873 4.808949 4.966890 5.803694 6.703890 6.074572 6.517807 0.000000 3.086010 3.467379 3.781777 6.550628 6.235584 1.534998 5.014023 5.589744 4.418422 5.030822 5.621724 5.079540 6.285024 7.133157 6.830139 7.326316 0.966792 0.000000 1.011462 1.662128 1.665414 4.679235 4.923460 2.136633 3.029833 3.604813 3.036898 3.539494 3.599424 3.669864 4.742465 5.607513 4.859207 5.457991 1.589141 2.137940 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:-1.4643,.1378,-.8162;-.876,-.703,-.8099;-.8864,.9605,-.5858;2.4467,.3632,.371;2.1149,-1.6219,1.5802;-3.051,-.2854,1.8068;-.0458,2.1715,-.2538;-.0235,2.7791,-1.0045;-.0203,-1.9682,-.8024;.8186,-1.8068,-.3137;.8928,1.8894,-.1054;.2406,-2.2065,-1.7015;2.2532,-1.4131,.6463;3.0338,-1.9207,.3854;2.4843,1.3191,.1571;2.884,1.7382,.9294;-3.3823,-.055,.9283;-3.998,-.7638,.6974;-2.195,.0399,-.1237; 1.7790798 0.9828103 0.7349943 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= 4.44D-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 -459.317799992666 -459.317799993 1 4.576776442102e+02 -1.656972458373e+03 4.491949511785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT47.900S Tue Jul 18 19:19:21 2023 -19.17595 -19.15229 -19.15154 -19.14037 -19.13719 -19.13026 -1.08055 -1.04255 -1.03749 -1.02942 -1.02196 -1.01167 -0.57941 -0.57742 -0.55276 -0.55139 -0.54765 -0.54429 -0.53819 -0.44825 -0.43665 -0.42219 -0.40498 -0.40217 -0.38647 -0.35026 -0.34604 -0.34083 -0.33831 -0.33012 0.00346 0.02971 0.04507 0.05950 0.07994 0.09779 0.10820 0.11329 0.11833 0.12766 0.13500 0.14051 0.14804 0.15477 0.16710 0.17189 0.17659 0.18797 0.19468 0.20542 0.21127 0.22062 0.22156 0.24114 0.24554 0.25849 0.26945 0.27973 0.29224 0.29339 0.29718 0.31749 0.32157 0.34206 0.35807 0.36848 0.43732 0.47571 0.48662 0.49629 0.50155 0.50464 0.51266 0.53974 0.54618 0.57500 0.59440 0.64256 0.64297 0.65048 0.88145 0.91781 0.92433 0.94674 0.94979 0.95518 0.96164 0.98449 0.99833 1.01045 1.01232 1.02342 1.04748 1.05754 1.07845 1.09359 1.10619 1.12070 1.16958 1.19558 1.22018 1.23977 1.25891 1.27574 1.28614 1.28887 1.30951 1.31693 1.34943 1.36573 1.37023 1.40449 1.41896 1.44246 1.44837 1.47094 1.57076 1.57597 1.58549 1.60790 1.61931 1.62558 1.66877 1.68033 1.72392 1.75489 1.78520 1.88237 1.89699 1.96382 1.96650 2.00454 2.01274 2.02905 2.05325 2.08095 2.11816 2.23042 2.24929 2.25560 2.31961 2.35326 2.37564 2.53012 2.54076 2.55729 2.56567 2.57562 2.60740 2.63535 2.68767 2.71295 2.72441 2.76057 2.79691 2.80858 3.08897 3.09654 3.10069 3.10657 3.12454 3.13268 3.13853 3.15446 3.16801 3.21803 3.27117 3.27829 3.28024 3.28555 3.29407 3.30190 3.32309 3.51100 3.65525 3.66038 3.66914 3.70302 3.73977 3.83980 3.84870 3.87201 3.87469 3.89657 3.90180 3.91321 4.93743 4.96451 4.97163 4.97992 5.02764 5.09125 5.33747 5.34517 5.38441 5.40636 5.42349 5.58267 5.58838 5.63707 5.64774 5.66787 5.74370 5.77650 49.82919 49.86340 49.87037 49.89037 49.90410 49.91990 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 -0.725448 0.532163 0.528118 0.432171 0.324030 0.334568 -0.751192 0.334038 -0.750793 0.452838 0.454874 0.335834 -0.632320 0.329131 -0.749756 0.327692 -0.640485 0.334841 0.529697 1.00000 1.9315 -4.6090 2.5758 5.6221 -8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827 11.6872 -6.3794 -5.3078 -1.4589 2.4636 -3.6827 -10.3408 3.4937 11.4255 28.7002 -59.5813 46.2591 3.5018 -13.4537 -11.2157 11.1915 -666.2405 -473.4534 -103.3942 49.9206 20.2308 -32.5073 -30.4817 -13.2308 -0.5358 -169.9617 -138.5520 -61.5584 -19.3646 26.5015 -0.7114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3178 RMSD=1.069e-09 Dipole=-1.2665769,-0.7463608,1.6526454 Quadrupole=-5.3128685,6.1937512,-0.8808827,-3.4267333,-0.8226917,-4.7655043 PG=C01 [X(H13O6)] 0 -0.4103792878 1.168298322 -1.1695186207 0 -1.0455214928 0.4640195401 -0.7774437168 0 0.5636706784 0.8458344455 -1.0643342093 0 1.0867528019 -2.1060415326 0.7781910128 0 -0.576364756 -1.8025940666 2.4076640553 0 -0.6014277138 3.353014873 1.013813451 0 1.9932295663 0.3785115181 -0.9184023456 0 2.3926713587 0.247457339 -1.7881130749 0 -2.009295598 -0.5685963521 -0.1961370141 0 -1.5273357264 -1.1808957418 0.4049963036 0 2.0053867458 -0.5094725778 -0.4779455205 0 -2.3760989974 -1.1225920431 -0.8973538683 0 -0.5637581667 -2.1698702253 1.5132092187 0 -0.8996288704 -3.0720867775 1.6043317014 0 1.9423981292 -2.0287777553 0.306161698 0 2.6191539874 -2.0981992483 0.9909249087 0 -0.6766689748 3.4464049688 0.0545915192 0 -1.5537798108 3.825086146 -0.0936130259 0 -0.5282485668 2.0399590046 -0.6701489887 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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; 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/ CONF8 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 30 290.7856182944 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) -0.0132243041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026225 0.000000 1.031417 1.678567 0.000000 4.093443 3.683993 3.518819 0.000000 4.652955 3.937329 4.513161 2.348025 0.000000 3.094580 3.428136 3.458628 5.718983 5.340763 0.000000 2.542471 3.043220 1.511068 3.142154 4.735267 4.394698 0.000000 3.014581 3.590198 2.056004 3.718911 5.533754 5.143920 0.965984 0.000000 2.553587 1.527440 3.061786 3.591458 3.218046 4.338791 4.175989 4.751594 0.000000 3.040625 2.082320 3.261729 2.797969 2.302506 4.667366 4.071549 4.713425 0.984153 0.000000 3.021442 3.216431 2.063796 2.229529 4.082199 4.892815 0.991295 1.561881 4.024995 3.702772 0.000000 3.030892 2.074163 3.541868 3.970638 3.824211 5.180065 4.620042 5.040998 0.966003 1.555607 4.444011 0.000000 4.285315 3.523714 4.124233 1.807903 0.967006 5.545546 4.352605 5.048037 2.752366 1.770505 3.649948 3.192520 0.000000 5.090626 4.265933 4.961162 2.358276 1.536702 6.459069 5.161341 5.776443 3.277272 2.325731 4.397952 3.498417 0.967009 0.000000 4.234913 4.039295 3.470237 0.980260 3.288105 5.994624 2.701330 3.125697 4.242678 3.573195 1.710871 4.573734 2.785263 3.294064 0.000000 4.951322 4.808528 4.137201 1.547117 3.507973 6.331541 3.189265 3.643687 5.017105 4.286973 2.249076 5.428624 3.226275 3.702237 0.965256 0.000000 2.599832 3.118166 3.090858 5.870512 5.753173 0.966690 4.181751 4.801008 4.237805 4.717873 4.808949 4.966890 5.803694 6.703890 6.074572 6.517807 0.000000 3.086010 3.467379 3.781777 6.550628 6.235584 1.534998 5.014023 5.589744 4.418422 5.030822 5.621724 5.079540 6.285024 7.133157 6.830139 7.326316 0.966792 0.000000 1.011462 1.662128 1.665414 4.679235 4.923460 2.136633 3.029833 3.604813 3.036898 3.539494 3.599424 3.669864 4.742465 5.607513 4.859207 5.457991 1.589141 2.137940 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:-1.4643,.1378,-.8162;-.876,-.703,-.8099;-.8864,.9605,-.5858;2.4467,.3632,.371;2.1149,-1.6219,1.5802;-3.051,-.2854,1.8068;-.0458,2.1715,-.2538;-.0235,2.7791,-1.0045;-.0203,-1.9682,-.8024;.8186,-1.8068,-.3137;.8928,1.8894,-.1054;.2406,-2.2065,-1.7015;2.2532,-1.4131,.6463;3.0338,-1.9207,.3854;2.4843,1.3191,.1571;2.884,1.7382,.9294;-3.3823,-.055,.9283;-3.998,-.7638,.6974;-2.195,.0399,-.1237; 1.7790798 0.9828103 0.7349943 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= 4.44D-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 -459.317799992666 -459.317799993 1 4.576776442102e+02 -1.656972458373e+03 4.491949511785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT260.100S Tue Jul 18 19:19:58 2023 -19.17595 -19.15229 -19.15154 -19.14037 -19.13719 -19.13026 -1.08055 -1.04255 -1.03749 -1.02942 -1.02196 -1.01167 -0.57941 -0.57742 -0.55276 -0.55139 -0.54765 -0.54429 -0.53819 -0.44825 -0.43665 -0.42219 -0.40498 -0.40217 -0.38647 -0.35026 -0.34604 -0.34083 -0.33831 -0.33012 0.00346 0.02971 0.04507 0.05950 0.07994 0.09779 0.10820 0.11329 0.11833 0.12766 0.13500 0.14051 0.14804 0.15477 0.16710 0.17189 0.17659 0.18797 0.19468 0.20542 0.21127 0.22062 0.22156 0.24114 0.24554 0.25849 0.26945 0.27973 0.29224 0.29339 0.29718 0.31749 0.32157 0.34206 0.35807 0.36848 0.43732 0.47571 0.48662 0.49629 0.50155 0.50464 0.51266 0.53974 0.54618 0.57500 0.59440 0.64256 0.64297 0.65048 0.88145 0.91781 0.92433 0.94674 0.94979 0.95518 0.96164 0.98449 0.99833 1.01045 1.01232 1.02342 1.04748 1.05754 1.07845 1.09359 1.10619 1.12070 1.16958 1.19558 1.22018 1.23977 1.25891 1.27574 1.28614 1.28887 1.30951 1.31693 1.34943 1.36573 1.37023 1.40449 1.41896 1.44246 1.44837 1.47094 1.57076 1.57597 1.58549 1.60790 1.61931 1.62558 1.66877 1.68033 1.72392 1.75489 1.78520 1.88237 1.89699 1.96382 1.96650 2.00454 2.01274 2.02905 2.05325 2.08095 2.11816 2.23042 2.24929 2.25560 2.31961 2.35326 2.37564 2.53012 2.54076 2.55729 2.56567 2.57562 2.60740 2.63535 2.68767 2.71295 2.72441 2.76057 2.79691 2.80858 3.08897 3.09654 3.10069 3.10657 3.12454 3.13268 3.13853 3.15446 3.16801 3.21803 3.27117 3.27829 3.28024 3.28555 3.29407 3.30190 3.32309 3.51100 3.65525 3.66038 3.66914 3.70302 3.73977 3.83980 3.84870 3.87201 3.87469 3.89657 3.90180 3.91321 4.93743 4.96451 4.97163 4.97992 5.02764 5.09125 5.33747 5.34517 5.38441 5.40636 5.42349 5.58267 5.58838 5.63707 5.64774 5.66787 5.74370 5.77650 49.82919 49.86340 49.87037 49.89037 49.90410 49.91990 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 -0.725448 0.532163 0.528118 0.432171 0.324030 0.334568 -0.751192 0.334038 -0.750793 0.452838 0.454874 0.335834 -0.632320 0.329131 -0.749756 0.327692 -0.640485 0.334841 0.529697 1.00000 1.9315 -4.6090 2.5758 5.6221 -8.2187 -26.2852 -25.2136 -1.4589 2.4636 -3.6827 11.6872 -6.3794 -5.3078 -1.4589 2.4636 -3.6827 -10.3408 3.4937 11.4255 28.7002 -59.5813 46.2591 3.5018 -13.4537 -11.2157 11.1915 -666.2405 -473.4534 -103.3942 49.9206 20.2308 -32.5073 -30.4817 -13.2308 -0.5358 -169.9617 -138.5520 -61.5584 -19.3646 26.5015 -0.7114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3178 RMSD=1.069e-09 Dipole=-1.2665769,-0.7463608,1.6526454 Quadrupole=-5.3128685,6.1937512,-0.8808827,-3.4267333,-0.8226917,-4.7655043 PG=C01 [X(H13O6)] 0 -0.4103792878 1.168298322 -1.1695186207 0 -1.0455214928 0.4640195401 -0.7774437168 0 0.5636706784 0.8458344455 -1.0643342093 0 1.0867528019 -2.1060415326 0.7781910128 0 -0.576364756 -1.8025940666 2.4076640553 0 -0.6014277138 3.353014873 1.013813451 0 1.9932295663 0.3785115181 -0.9184023456 0 2.3926713587 0.247457339 -1.7881130749 0 -2.009295598 -0.5685963521 -0.1961370141 0 -1.5273357264 -1.1808957418 0.4049963036 0 2.0053867458 -0.5094725778 -0.4779455205 0 -2.3760989974 -1.1225920431 -0.8973538683 0 -0.5637581667 -2.1698702253 1.5132092187 0 -0.8996288704 -3.0720867775 1.6043317014 0 1.9423981292 -2.0287777553 0.306161698 0 2.6191539874 -2.0981992483 0.9909249087 0 -0.6766689748 3.4464049688 0.0545915192 0 -1.5537798108 3.825086146 -0.0936130259 0 -0.5282485668 2.0399590046 -0.6701489887 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:-.4104,1.1683,-1.1695;-1.0455,.464,-.7774;.5637,.8458,-1.0643;1.0868,-2.106,.7782;-.5764,-1.8026,2.4077;-.6014,3.353,1.0138;1.9932,.3785,-.9184;2.3927,.2475,-1.7881;-2.0093,-.5686,-.1961;-1.5273,-1.1809,.405;2.0054,-.5095,-.4779;-2.3761,-1.1226,-.8974;-.5638,-2.1699,1.5132;-.8996,-3.0721,1.6043;1.9424,-2.0288,.3062;2.6192,-2.0982,.9909;-.6767,3.4464,.0546;-1.5538,3.8251,-.0936;-.5282,2.04,-.6701; 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/ CONF8 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 30 290.7856182944 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) -0.0132243041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026225 0.000000 1.031417 1.678567 0.000000 4.093443 3.683993 3.518819 0.000000 4.652955 3.937329 4.513161 2.348025 0.000000 3.094580 3.428136 3.458628 5.718983 5.340763 0.000000 2.542471 3.043220 1.511068 3.142154 4.735267 4.394698 0.000000 3.014581 3.590198 2.056004 3.718911 5.533754 5.143920 0.965984 0.000000 2.553587 1.527440 3.061786 3.591458 3.218046 4.338791 4.175989 4.751594 0.000000 3.040625 2.082320 3.261729 2.797969 2.302506 4.667366 4.071549 4.713425 0.984153 0.000000 3.021442 3.216431 2.063796 2.229529 4.082199 4.892815 0.991295 1.561881 4.024995 3.702772 0.000000 3.030892 2.074163 3.541868 3.970638 3.824211 5.180065 4.620042 5.040998 0.966003 1.555607 4.444011 0.000000 4.285315 3.523714 4.124233 1.807903 0.967006 5.545546 4.352605 5.048037 2.752366 1.770505 3.649948 3.192520 0.000000 5.090626 4.265933 4.961162 2.358276 1.536702 6.459069 5.161341 5.776443 3.277272 2.325731 4.397952 3.498417 0.967009 0.000000 4.234913 4.039295 3.470237 0.980260 3.288105 5.994624 2.701330 3.125697 4.242678 3.573195 1.710871 4.573734 2.785263 3.294064 0.000000 4.951322 4.808528 4.137201 1.547117 3.507973 6.331541 3.189265 3.643687 5.017105 4.286973 2.249076 5.428624 3.226275 3.702237 0.965256 0.000000 2.599832 3.118166 3.090858 5.870512 5.753173 0.966690 4.181751 4.801008 4.237805 4.717873 4.808949 4.966890 5.803694 6.703890 6.074572 6.517807 0.000000 3.086010 3.467379 3.781777 6.550628 6.235584 1.534998 5.014023 5.589744 4.418422 5.030822 5.621724 5.079540 6.285024 7.133157 6.830139 7.326316 0.966792 0.000000 1.011462 1.662128 1.665414 4.679235 4.923460 2.136633 3.029833 3.604813 3.036898 3.539494 3.599424 3.669864 4.742465 5.607513 4.859207 5.457991 1.589141 2.137940 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:-1.4643,.1378,-.8162;-.876,-.703,-.8099;-.8864,.9605,-.5858;2.4467,.3632,.371;2.1149,-1.6219,1.5802;-3.051,-.2854,1.8068;-.0458,2.1715,-.2538;-.0235,2.7791,-1.0045;-.0203,-1.9682,-.8024;.8186,-1.8068,-.3137;.8928,1.8894,-.1054;.2406,-2.2065,-1.7015;2.2532,-1.4131,.6463;3.0338,-1.9207,.3854;2.4843,1.3191,.1571;2.884,1.7382,.9294;-3.3823,-.055,.9283;-3.998,-.7638,.6974;-2.195,.0399,-.1237; 1.7790798 0.9828103 0.7349943 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= 3.44D-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 -459.322904476082 -459.334343107064 -0.011438630982 -459.334386439028 -0.000043331964 -459.334394996123 -0.000008557095 -459.334399516024 -0.000004519901 -459.334399551853 -0.000000035829 -459.334399571999 -0.000000020146 -459.334399572056 -0.000000000058 -459.334399572095 -0.000000000039 -459.334399572 9 4.576412017606e+02 -1.657029173435e+03 4.492715091114e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415270982 LenY= 1415120772 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. PT470.700S Tue Jul 18 19:20:58 2023 -19.17553 -19.15195 -19.15124 -19.14023 -19.13700 -19.13013 -1.07973 -1.04172 -1.03648 -1.02851 -1.02100 -1.01069 -0.57847 -0.57649 -0.55179 -0.55028 -0.54667 -0.54322 -0.53723 -0.44822 -0.43668 -0.42228 -0.40504 -0.40251 -0.38681 -0.35066 -0.34635 -0.34109 -0.33857 -0.33042 0.00246 0.02881 0.04355 0.05773 0.07832 0.09569 0.10641 0.11224 0.11729 0.12642 0.13384 0.13937 0.14700 0.15350 0.16569 0.16998 0.17502 0.18542 0.19334 0.20283 0.20902 0.21732 0.21925 0.23786 0.24236 0.25603 0.26467 0.27515 0.28605 0.28968 0.29412 0.31193 0.31578 0.33462 0.34356 0.35862 0.42222 0.45141 0.46941 0.48014 0.48170 0.48462 0.48898 0.51268 0.52207 0.52478 0.54855 0.55874 0.57162 0.59018 0.60086 0.61319 0.61982 0.63013 0.63361 0.67073 0.67668 0.68745 0.70659 0.72909 0.74942 0.76338 0.77891 0.78420 0.80208 0.81744 0.82157 0.83396 0.84269 0.84968 0.86093 0.86855 0.87501 0.88536 0.90889 0.93000 0.94547 0.95316 0.97459 0.97582 0.98268 1.00458 1.01543 1.01806 1.02648 1.03064 1.04045 1.05303 1.08994 1.09768 1.10420 1.11918 1.12494 1.13175 1.14603 1.15196 1.17557 1.17801 1.19349 1.20001 1.20830 1.22814 1.23875 1.24780 1.26281 1.27497 1.30230 1.31378 1.32296 1.33868 1.35897 1.41301 1.43125 1.46871 1.47456 1.49169 1.49744 1.51853 1.54389 1.54801 1.55254 1.56426 1.57744 1.58747 1.60255 1.64850 1.67417 1.69704 1.72261 1.73248 1.73901 1.78550 1.82289 1.91146 1.93077 1.96029 1.97919 2.17118 2.19112 2.22753 2.24473 2.28881 2.29130 2.65153 2.67843 2.68748 2.71053 2.73058 2.75057 2.76305 2.76628 2.82521 2.84921 2.89338 2.91954 2.93994 3.08577 3.09318 3.11529 3.12332 3.14221 3.15683 3.17715 3.18612 3.19703 3.20713 3.24610 3.25880 3.28351 3.30031 3.32153 3.33475 3.34519 3.36430 3.37690 3.39548 3.41957 3.42932 3.45228 3.47686 3.48675 3.49990 3.53061 3.53859 3.55805 3.58190 3.65773 3.69479 3.77649 3.79929 3.84396 3.88131 3.97522 3.98859 3.99631 4.00503 4.00769 4.01639 4.03919 4.04639 4.08953 4.14320 4.17996 4.19265 4.22597 4.22963 4.23854 4.31221 4.31533 4.34364 4.36583 4.39843 4.55107 4.55638 4.61101 4.63061 4.64361 4.67804 4.74706 4.75127 4.80720 4.82899 4.85824 4.89258 4.90392 5.05985 5.07119 5.08553 5.11116 5.12442 5.13261 5.13949 5.15178 5.16119 5.17652 5.19384 5.21054 5.21564 5.26012 5.26745 5.27188 5.28959 5.30621 5.34464 5.38460 5.40370 5.42606 5.43535 5.45008 5.45150 5.47990 5.48913 5.53569 5.54609 5.56741 5.57109 5.57655 5.57956 5.59128 5.60519 5.62154 5.65298 5.67107 5.69224 5.70735 5.71746 5.72456 5.76217 5.80737 5.85497 5.90815 5.91373 6.71887 6.75718 6.91435 6.93764 6.95756 6.97103 6.97486 6.98919 6.99145 7.00950 7.02081 7.06067 7.10302 14.37264 14.37680 14.38036 14.38362 14.38672 14.39437 14.40075 14.40491 14.40772 14.40974 14.41554 14.42279 14.42996 14.43642 14.44116 14.45062 14.46175 14.48634 14.63931 14.64572 14.65633 14.66474 14.66665 14.84405 14.87695 15.03511 15.04349 15.05124 15.05162 15.06319 49.93761 49.97217 49.97944 50.01138 50.02748 50.04009 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 -0.879538 0.636475 0.637417 0.494224 0.292025 0.305555 -0.822200 0.306459 -0.814743 0.516321 0.527650 0.306302 -0.596559 0.294744 -0.796397 0.301286 -0.620161 0.306397 0.604743 1.00000 1.7300 -4.4475 2.4633 5.3704 -8.0720 -25.9919 -25.2085 -1.5531 2.3766 -3.5540 11.6855 -6.2344 -5.4510 -1.5531 2.3766 -3.5540 -11.6830 3.7602 11.0114 27.8336 -57.5757 44.6081 3.3298 -13.0993 -11.1347 10.6431 -664.5179 -471.4821 -103.0923 47.4230 19.2446 -31.3955 -29.5712 -12.5727 -0.4407 -169.3611 -139.5343 -61.6437 -18.3270 25.8559 -0.8423 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF8water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3343996 RMSD=5.571e-09 Dipole=-1.2378313,-0.6734173,1.5743214 Quadrupole=-5.2237406,6.2573602,-1.0336196,-3.3170669,-0.8283666,-4.763063 PG=C01 [X(H13O6)] 0 -0.4103792878 1.168298322 -1.1695186207 0 -1.0455214928 0.4640195401 -0.7774437168 0 0.5636706784 0.8458344455 -1.0643342093 0 1.0867528019 -2.1060415326 0.7781910128 0 -0.576364756 -1.8025940666 2.4076640553 0 -0.6014277138 3.353014873 1.013813451 0 1.9932295663 0.3785115181 -0.9184023456 0 2.3926713587 0.247457339 -1.7881130749 0 -2.009295598 -0.5685963521 -0.1961370141 0 -1.5273357264 -1.1808957418 0.4049963036 0 2.0053867458 -0.5094725778 -0.4779455205 0 -2.3760989974 -1.1225920431 -0.8973538683 0 -0.5637581667 -2.1698702253 1.5132092187 0 -0.8996288704 -3.0720867775 1.6043317014 0 1.9423981292 -2.0287777553 0.306161698 0 2.6191539874 -2.0981992483 0.9909249087 0 -0.6766689748 3.4464049688 0.0545915192 0 -1.5537798108 3.825086146 -0.0936130259 0 -0.5282485668 2.0399590046 -0.6701489887