Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF26 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9036,-1.397,1.7491;-1.309,-.6354,1.2488;-1.5202,-2.1253,1.6604;.9432,1.6918,-.1034;.0219,-.0165,-1.9474;2.0764,-1.6366,1.5242;-1.8496,.5857,.3091;-1.7101,.3138,-.6164;1.6147,.2068,-.9907;2.4308,.1451,-1.4899;-1.2206,1.3185,.4296;1.6206,-.5435,-.3303;-.8976,-.031,-2.264;-.9932,.7606,-2.7961;.3968,2.3165,.403;.7765,2.3376,1.2822;1.4953,-1.7102,.7654;.5701,-1.6671,1.1345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212869/Gau-24955.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212869/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF26 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 4 5 5 6 7 7 8 9 9 11 12 13 15 17 2 3 18 7 9 15 9 13 17 8 11 13 10 12 15 17 14 16 18 0.9973 0.9584 1.6194 1.6329 1.8556 0.9722 1.8714 0.9727 0.9585 0.9747 0.9732 1.8691 0.9586 0.9995 1.9008 1.6055 0.9586 0.958 0.9971 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 A22 A23 2 2 3 2 2 8 7 4 4 4 5 5 10 7 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 13 5 10 12 10 12 12 15 8 14 14 11 16 16 12 18 18 105.8042 107.8736 115.0643 106.8876 106.1313 103.6009 161.9401 91.8294 127.4851 106.6722 116.7879 104.6666 106.9018 160.6595 96.964 105.2238 107.0764 98.518 105.6337 109.6284 115.9256 105.4387 107.0738 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 9 9 9 1 1 9 9 9 1 2 4 5 12 18 2 4 5 12 18 7 15 13 17 17 7 15 13 17 17 9 1 1 7 4 9 1 1 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2246 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 166.6423 170.9836 174.8477 173.4147 177.9253 186.5215 169.9862 180.1361 177.1155 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 D29 D30 D31 D32 D33 D34 3 3 18 18 2 2 3 3 4 4 10 10 12 12 5 5 10 10 12 12 2 11 2 8 7 7 4 4 5 5 10 10 7 7 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 9 9 9 9 9 9 11 11 7 7 7 7 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 8 8 11 11 13 13 17 17 17 17 17 17 15 15 8 11 8 11 6 12 6 12 8 14 8 14 8 14 11 16 11 16 11 16 13 13 15 15 5 14 6 18 6 18 6 18 4 16 -72.1684 178.7455 50.1013 -58.9848 123.6686 1.7047 -118.2366 119.7995 -43.2578 64.0594 -176.7146 -69.3974 63.3679 170.6851 38.6816 148.9505 164.7256 -85.0054 -66.0611 44.2078 -80.1471 31.7036 63.2551 -49.1469 17.6719 -90.6445 -67.3412 49.0569 -162.592 -46.1938 72.4338 -171.168 7.1841 -102.8585 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 296.7159593901 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00163 0.00222 0.00459 0.00482 0.00692 0.00960 0.01052 0.01416 0.01690 0.01754 0.02057 0.02239 0.02824 0.03054 0.03456 0.04183 0.04632 0.04854 0.05101 0.05345 0.05773 0.05895 0.06641 0.07080 0.07554 0.07868 0.08601 0.08909 0.09739 0.10073 0.10195 0.10328 0.12686 0.13401 0.16780 0.43875 0.45108 0.47680 0.49404 0.49974 0.50957 0.51289 0.55403 0.55779 0.55792 0.55884 0.56162 -9.69653636e-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 D29 D30 D31 D32 D33 D34 1.88026 1.81614 3.16944 3.17307 3.50976 1.84378 3.54578 1.84399 1.81662 1.84486 1.84157 3.53521 1.81763 1.88215 3.60551 3.14504 1.81704 1.81607 1.87611 1.85920 1.89263 2.13624 1.88185 1.91374 1.80060 2.79842 1.54916 2.21808 1.87129 2.06256 1.86436 1.86147 2.75021 1.75274 1.85113 2.05745 1.78467 1.85832 2.18488 2.11522 1.84809 1.91219 3.00976 2.92580 2.92611 3.03048 3.00356 3.13106 3.33267 3.01299 3.13606 3.10491 -1.35150 3.00935 0.95509 -0.96725 2.21876 -0.04678 -1.89464 2.12301 -0.75865 1.34723 -3.06347 -0.95759 1.10224 -3.07507 0.78334 3.06196 2.93329 -1.07128 -1.06400 1.21461 -1.25470 0.76942 1.37387 -0.62738 0.05422 -1.94520 -1.23728 0.89900 -2.84982 -0.71354 1.20311 -2.94379 -0.26030 -2.36417 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00000 -0.00057 -0.00029 -0.00014 0.00000 -0.00034 0.00002 -0.00001 0.00002 0.00001 -0.00049 -0.00001 -0.00004 -0.00003 0.00012 0.00000 0.00000 0.00007 -0.00003 -0.00009 0.00028 -0.00009 0.00006 0.00008 0.00038 -0.00016 0.00016 -0.00008 -0.00025 0.00017 0.00014 -0.00061 0.00008 0.00001 -0.00057 0.00011 -0.00001 0.00027 0.00035 0.00004 0.00023 0.00015 0.00019 -0.00009 -0.00025 -0.00001 -0.00005 -0.00011 -0.00013 -0.00003 0.00012 -0.00053 -0.00064 -0.00025 -0.00036 0.00058 -0.00006 0.00064 -0.00001 -0.00012 -0.00078 -0.00005 -0.00071 -0.00025 -0.00091 0.00013 0.00060 -0.00030 0.00017 -0.00002 0.00044 -0.00048 -0.00041 0.00004 0.00007 0.00081 0.00100 -0.00068 -0.00017 -0.00048 0.00004 -0.00037 0.00014 0.00010 -0.00018 0.00003 0.00000 -0.00011 -0.00013 0.00004 0.00000 -0.00009 -0.00000 0.00001 -0.00000 0.00001 0.00015 0.00000 0.00001 -0.00014 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00030 0.00003 0.00010 -0.00012 -0.00004 -0.00002 0.00001 -0.00018 0.00008 -0.00006 0.00020 0.00001 0.00003 0.00024 0.00003 -0.00009 0.00011 0.00001 -0.00007 -0.00025 -0.00004 -0.00007 0.00020 -0.00017 -0.00045 -0.00005 0.00020 -0.00002 0.00012 -0.00001 0.00002 -0.00018 -0.00001 0.00000 -0.00016 -0.00015 -0.00028 0.00010 -0.00050 -0.00012 -0.00019 -0.00022 0.00002 -0.00001 -0.00011 -0.00014 0.00036 0.00031 0.00020 0.00016 0.00016 0.00012 -0.00011 -0.00022 0.00046 0.00041 0.00009 -0.00006 0.00034 -0.00001 0.00026 -0.00009 0.00017 -0.00017 -0.00051 -0.00058 0.00008 0.00001 -0.00069 -0.00042 -0.00010 0.00001 -0.00043 0.00002 0.00000 0.00002 0.00002 -0.00034 -0.00000 -0.00003 -0.00017 0.00012 0.00000 0.00000 0.00010 -0.00004 -0.00039 0.00031 0.00001 -0.00006 0.00005 0.00035 -0.00015 -0.00002 0.00000 -0.00031 0.00037 0.00015 -0.00059 0.00031 0.00004 -0.00066 0.00023 -0.00000 0.00021 0.00010 -0.00000 0.00016 0.00035 0.00002 -0.00054 -0.00030 0.00019 -0.00007 0.00002 -0.00014 -0.00001 -0.00006 -0.00055 -0.00064 -0.00041 -0.00051 0.00031 0.00004 0.00014 -0.00013 -0.00031 -0.00100 -0.00003 -0.00073 -0.00036 -0.00106 0.00049 0.00091 -0.00010 0.00033 0.00014 0.00056 -0.00059 -0.00063 0.00050 0.00049 0.00090 0.00094 -0.00034 -0.00017 -0.00022 -0.00005 -0.00020 -0.00003 -0.00041 -0.00076 1.88034 1.81615 3.16876 3.17265 3.50966 1.84378 3.54534 1.84401 1.81662 1.84488 1.84158 3.53488 1.81763 1.88212 3.60535 3.14516 1.81705 1.81607 1.87620 1.85916 1.89224 2.13655 1.88186 1.91368 1.80065 2.79877 1.54902 2.21806 1.87129 2.06225 1.86473 1.86161 2.74963 1.75305 1.85117 2.05679 1.78489 1.85832 2.18509 2.11532 1.84809 1.91235 3.01012 2.92582 2.92557 3.03018 3.00375 3.13099 3.33269 3.01285 3.13606 3.10485 -1.35205 3.00871 0.95468 -0.96775 2.21907 -0.04674 -1.89450 2.12288 -0.75896 1.34623 -3.06350 -0.95831 1.10187 -3.07613 0.78383 3.06287 2.93319 -1.07096 -1.06386 1.21518 -1.25529 0.76879 1.37437 -0.62690 0.05512 -1.94426 -1.23763 0.89882 -2.85004 -0.71359 1.20292 -2.94382 -0.26071 -2.36493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001705 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.845513e-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 4 4 5 5 6 7 7 8 9 9 11 12 13 15 17 2 3 18 7 9 15 9 13 17 8 11 13 10 12 15 17 14 16 18 0.995 0.9611 1.6772 1.6791 1.8573 0.9757 1.8763 0.9758 0.9613 0.9763 0.9745 1.8708 0.9619 0.996 1.908 1.6643 0.9615 0.961 0.9928 -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 A22 A23 2 2 3 2 2 8 7 4 4 4 5 5 10 7 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 13 5 10 12 10 12 12 15 8 14 14 11 16 16 12 18 18 106.5241 108.4398 122.3974 107.822 109.6493 103.167 160.3376 88.7605 127.0868 107.217 118.1761 106.8199 106.6542 157.5755 100.4246 106.0621 117.8831 102.2538 106.4741 125.1845 121.1931 105.888 109.5603 -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 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 9 9 9 1 1 9 9 9 2 4 5 12 18 2 4 5 12 7 15 13 17 17 7 15 13 17 9 1 1 7 4 9 1 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.4467 -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 = 0.0 167.6362 167.6536 173.634 172.0911 179.3966 190.948 172.6316 179.6831 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 D29 D30 D31 D32 D33 3 3 18 18 2 2 3 3 4 4 10 10 12 12 5 5 10 10 12 12 2 11 2 8 7 7 4 4 5 5 10 10 7 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 9 9 9 9 9 9 11 7 7 7 7 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 8 8 11 11 13 13 17 17 17 17 17 17 15 8 11 8 11 6 12 6 12 8 14 8 14 8 14 11 16 11 16 11 16 13 13 15 15 5 14 6 18 6 18 6 18 4 -77.4354 172.423 54.7225 -55.4191 127.1257 -2.68 -108.5549 121.6394 -43.4676 77.1904 -175.5236 -54.8656 63.1534 -176.1885 44.8822 175.4373 168.0649 -61.38 -60.9628 69.5923 -71.889 44.0846 78.7172 -35.9464 3.1065 -111.4516 -70.8911 51.5087 -163.2828 -40.883 68.9334 -168.6668 -14.9138 -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|-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) -0.0143200932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9036,-1.397,1.7491;-1.309,-.6354,1.2488;-1.5202,-2.1253,1.6604;.9432,1.6918,-.1034;.0219,-.0165,-1.9474;2.0764,-1.6366,1.5242;-1.8496,.5857,.3091;-1.7101,.3138,-.6164;1.6147,.2068,-.9907;2.4308,.1451,-1.4899;-1.2206,1.3185,.4296;1.6206,-.5435,-.3303;-.8976,-.031,-2.264;-.9932,.7606,-2.7961;.3968,2.3165,.403;.7765,2.3376,1.2822;1.4953,-1.7102,.7654;.5701,-1.6671,1.1345; 0.000000 0.997338 0.000000 0.958387 1.560075 0.000000 4.047579 3.509506 4.873339 0.000000 4.052927 3.517125 4.454356 2.677147 0.000000 2.998072 3.541102 3.632234 3.874468 4.347118 0.000000 2.626730 1.632925 3.046990 3.032016 2.992810 4.672130 0.000000 3.028705 2.130976 3.342063 3.033421 2.209167 4.766972 0.974653 0.000000 4.052236 3.777969 4.721750 1.855648 1.871355 3.152169 3.719475 3.347498 0.000000 4.897699 4.700650 5.539839 2.554906 2.457234 3.519238 4.663935 4.235359 0.958642 0.000000 3.035712 2.120532 3.669393 2.259548 2.996081 4.560857 0.973210 1.530751 3.360439 4.288885 0.000000 3.379960 3.329396 4.041040 2.346634 2.334130 2.200475 3.704883 3.451112 0.999512 1.573265 3.480975 0.000000 4.239198 3.588096 4.491601 3.320366 0.972678 5.076750 2.811996 1.869081 2.826612 3.421811 3.030067 3.216077 0.000000 5.032124 4.290716 5.335429 3.444908 1.534511 5.816721 3.225899 2.337661 3.219826 3.715997 3.281570 3.822626 0.958611 0.000000 4.158519 3.512700 4.998584 0.972232 3.332825 4.439065 2.837410 3.080411 2.806520 3.526337 1.900756 3.196068 3.781458 3.819354 0.000000 4.121605 3.631653 5.033391 1.537829 4.067130 4.188369 3.303388 3.726052 3.226336 3.902374 2.398729 3.407839 4.581366 4.717198 0.957968 0.000000 2.611642 3.041938 3.172855 3.554311 3.521180 0.958545 4.082660 4.034964 2.602518 3.066547 4.081968 1.605497 4.209913 4.998211 4.189563 4.143459 0.000000 1.619408 2.146758 2.203626 3.599109 3.538736 1.556219 3.407542 3.491262 3.019791 3.692385 3.552105 2.124096 4.047289 4.877199 4.053917 4.012706 0.997077 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0717,-1.2456,-.0035;1.1271,-1.5587,.062;2.4603,-1.7382,-.728;-1.1779,.758,1.3414;-1.2976,.5772,-1.327;2.4899,1.6803,.4994;-.4656,-1.9166,.1035;-.8721,-1.4895,-.6727;-.6052,1.7954,-.0866;-.788,2.7232,-.244;-.8344,-1.4219,.8561;.3859,1.6805,-.1453;-1.622,-.2054,-1.8049;-2.5689,-.217,-1.6556;-1.3642,.0317,1.9603;-.7375,.1363,2.6772;1.9558,1.3539,-.2265;2.0501,.3617,-.2003; 1.5819152 1.3594636 1.1735341 -19.14568 -19.13327 -19.13106 -19.12928 -19.12384 -19.11040 -1.04307 -1.02669 -1.02340 -1.02174 -1.00939 -0.99502 -0.56623 -0.54889 -0.54587 -0.54195 -0.53739 -0.52094 -0.44990 -0.43124 -0.40670 -0.39884 -0.39407 -0.37030 -0.34539 -0.33195 -0.32751 -0.32455 -0.32211 -0.30726 -0.00777 0.03168 0.03782 0.04091 0.05892 0.10007 0.11274 0.11705 0.12081 0.13023 0.13841 0.15016 0.15540 0.16619 0.16704 0.18051 0.19037 0.20454 0.21350 0.21576 0.22899 0.23091 0.24058 0.25052 0.26358 0.26742 0.27115 0.28563 0.28989 0.30660 0.31657 0.33913 0.38019 0.38559 0.42038 0.44046 0.47647 0.48733 0.50138 0.51566 0.53999 0.55165 0.57665 0.59006 0.59884 0.61302 0.62323 0.64155 0.89646 0.92565 0.94340 0.94707 0.97967 0.99137 1.00848 1.01657 1.02063 1.02712 1.03858 1.05158 1.06178 1.07314 1.07985 1.08878 1.09219 1.12070 1.19925 1.21080 1.23469 1.24669 1.27543 1.29361 1.31678 1.32343 1.33687 1.34722 1.37426 1.37562 1.41021 1.42221 1.44491 1.46750 1.51638 1.53430 1.56225 1.59315 1.60563 1.62108 1.64439 1.68536 1.69375 1.72025 1.73768 1.75476 1.81574 1.83561 2.00563 2.01736 2.02374 2.02473 2.04264 2.21053 2.25833 2.28475 2.30442 2.31009 2.34513 2.42504 2.51042 2.52040 2.53546 2.55475 2.57116 2.64804 2.67362 2.69362 2.74381 2.75756 2.75982 2.80964 3.06160 3.08235 3.09117 3.10319 3.12030 3.13135 3.14088 3.14859 3.17246 3.17869 3.19010 3.20909 3.29898 3.30332 3.31705 3.31722 3.32778 3.37558 3.63828 3.66930 3.71117 3.71622 3.73800 3.77833 3.88509 3.89069 3.90631 3.91178 3.91536 3.93884 4.96444 4.98326 4.99396 5.00557 5.01260 5.03899 5.34337 5.35457 5.37473 5.39762 5.45057 5.47899 5.64518 5.67317 5.67585 5.69191 5.70093 5.70847 49.86620 49.87559 49.88346 49.90977 49.92965 49.95942 1-A. 0.5919 3.3160 0.9295 3.4943 -36.6259 -37.7353 -41.5555 -2.9851 3.8983 4.4303 2.0130 0.9036 -2.9166 -2.9851 3.8983 4.4303 -3.0793 36.4091 25.4215 3.4470 1.6480 -17.1966 11.1059 0.1717 -3.8502 13.4922 -508.8623 -426.3371 -325.9189 5.5159 47.7299 -35.2696 11.2628 -1.7778 3.8705 -152.6682 -164.2477 -128.9984 35.7357 2.9199 -4.0999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9714,-1.5489,1.7201;-1.3701,-.7579,1.2669;-1.632,-2.2459,1.6849;.9665,1.7044,-.1038;.0397,.0865,-1.9321;2.09,-1.7799,1.5672;-1.856,.5844,.3828;-1.7367,.3778,-.5639;1.6546,.2223,-.9865;2.4771,.1728,-1.4828;-1.2314,1.3177,.5304;1.67,-.5292,-.333;-.8971,.0443,-2.2021;-1.0019,.6953,-2.9019;.3674,2.3397,.3316;.8657,2.7341,1.0524;1.5188,-1.7437,.7948;.5893,-1.76,1.1432; 0.000000 0.994989 0.000000 0.961061 1.567670 0.000000 4.203044 3.660761 5.055380 0.000000 4.127342 3.596372 4.617067 2.611398 0.000000 3.073881 3.620344 3.752974 4.024303 4.464561 0.000000 2.668646 1.679116 3.123485 3.075337 3.033212 4.750131 0.000000 3.084530 2.185392 3.457148 3.046093 2.261087 4.882727 0.976260 0.000000 4.166281 3.897045 4.902044 1.857284 1.876344 3.274035 3.785571 3.421088 0.000000 5.011372 4.819452 5.724416 2.555226 2.479955 3.642124 4.735523 4.317659 0.961850 0.000000 3.114476 2.206711 3.767294 2.320014 3.032440 4.658501 0.974514 1.528460 3.439490 4.372222 0.000000 3.497321 3.442916 4.233449 2.352992 2.365206 2.313269 3.766300 3.532921 0.995990 1.570434 3.546052 0.000000 4.233964 3.591723 4.570902 3.260589 0.975799 5.143680 2.809361 1.870754 2.832039 3.452358 3.033093 3.226785 0.000000 5.138019 4.430067 5.485051 3.566751 1.547882 5.971495 3.395670 2.471187 3.308996 3.793404 3.495781 3.903520 0.961538 0.000000 4.340622 3.672683 5.182374 0.975686 3.210724 4.633010 2.833274 3.012999 2.806718 3.526703 1.907956 3.220060 3.645149 3.877380 0.000000 4.707926 4.151986 5.607110 1.551557 4.074317 4.705291 3.532412 3.864909 3.330006 3.947616 2.583974 3.635292 4.575425 4.825071 0.961020 0.000000 2.663643 3.088755 3.312448 3.605893 3.601907 0.961312 4.120608 4.116500 2.656420 3.127114 4.123823 1.664284 4.244385 5.095912 4.267851 4.532534 0.000000 1.677197 2.204246 2.337496 3.701306 3.628948 1.559582 3.471890 3.590944 3.098357 3.767656 3.628044 2.204958 4.081119 4.992295 4.185146 4.503526 0.992792 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2186,-1.1515,.0755;1.299,-1.5274,.1311;2.7008,-1.7002,-.5491;-1.3469,.7524,1.228;-1.2961,.4617,-1.3666;2.465,1.87,.5835;-.3238,-1.9548,.1877;-.7543,-1.6004,-.6137;-.7186,1.7925,-.1766;-.9492,2.706,-.3702;-.7652,-1.4708,.9092;.2761,1.7476,-.1547;-1.4837,-.3778,-1.8274;-2.4347,-.3971,-1.9684;-1.5964,-.0004,1.7964;-1.4207,.2714,2.7013;1.9195,1.4888,-.1102;2.102,.513,-.094; 1.5805334 1.3300736 1.1139947 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 2.32886590e-01 1.30460280e+00 3.65681656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001482731 0.000162197 0.000748066 -0.001692158 0.000141461 -0.000049084 -0.002787187 -0.002599291 0.000902299 0.002968210 -0.002306569 -0.001734850 0.003860644 0.000341560 0.000419414 0.002353303 -0.000891436 0.002733208 -0.001480174 -0.000489612 0.001651952 -0.000357552 -0.000447787 -0.002618892 -0.003554975 0.002108687 -0.000569646 0.002853259 -0.000020044 -0.001694195 0.001062181 0.002954580 -0.000353634 0.001249829 -0.000762592 -0.000342660 -0.002975380 -0.001713773 0.002535453 -0.000497119 0.002356825 -0.003325523 -0.004768209 0.000722350 -0.001251045 0.002262068 0.001290802 0.003392023 0.000009597 -0.000436793 -0.001545908 0.000010932 -0.000410564 0.001103023 0.004768209 0.001935620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842818641487 -458.842819170969 -0.000000529482 -458.842819173637 -0.000000002668 -458.842819176361 -0.000000002724 -458.842819176619 -0.000000000258 -458.842819176628 -0.000000000009 -458.842819177 6 4.573811157389e+02 -1.672266670738e+03 4.627361346107e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT4384.300S Fri Sep 30 02:26:49 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.715368 0.439560 0.271230 0.370175 0.366858 0.263142 -0.691605 0.366435 -0.768412 0.298350 0.355862 0.440813 -0.630028 0.259378 -0.621178 0.255774 -0.684267 0.423282 -0.00000 -19.14735 -19.13027 -19.12817 -19.12650 -19.11802 -19.10259 -1.03977 -1.02049 -1.01706 -1.01608 -1.00388 -0.98706 -0.56412 -0.54595 -0.54295 -0.53899 -0.52964 -0.51139 -0.44485 -0.42701 -0.40201 -0.39565 -0.38630 -0.36114 -0.34517 -0.32797 -0.32423 -0.31851 -0.31808 -0.29994 -0.00421 0.03378 0.04020 0.04159 0.06051 0.10128 0.11496 0.11750 0.12437 0.12896 0.13883 0.14651 0.15847 0.16523 0.17298 0.18183 0.19307 0.20704 0.21529 0.21791 0.23038 0.23441 0.24737 0.25405 0.26820 0.27201 0.27656 0.28189 0.29429 0.30626 0.30852 0.33230 0.34774 0.39362 0.41024 0.43281 0.48765 0.49413 0.50149 0.51756 0.54021 0.56130 0.57630 0.57838 0.60089 0.60734 0.62193 0.63976 0.91135 0.93704 0.94274 0.95856 0.99095 1.00192 1.01269 1.02019 1.02468 1.02841 1.04736 1.05028 1.06476 1.07108 1.07641 1.08474 1.09235 1.11533 1.19275 1.23252 1.24673 1.25182 1.28218 1.30347 1.32084 1.32284 1.33422 1.34419 1.36723 1.37521 1.41325 1.42445 1.44116 1.45301 1.49502 1.51432 1.56031 1.57839 1.60188 1.61320 1.64483 1.67488 1.69429 1.72267 1.75281 1.76183 1.81678 1.84176 2.00711 2.01807 2.02450 2.02612 2.03764 2.20806 2.25045 2.28301 2.29679 2.31362 2.32633 2.39979 2.45753 2.47845 2.49875 2.50887 2.51581 2.64465 2.64959 2.68784 2.72975 2.74847 2.75193 2.78517 3.06832 3.08024 3.09844 3.10504 3.11888 3.12410 3.14015 3.14974 3.16120 3.18108 3.19189 3.20998 3.28727 3.30092 3.31026 3.31775 3.32775 3.37614 3.66865 3.68012 3.70238 3.71276 3.72817 3.75974 3.88567 3.88885 3.90199 3.90731 3.91308 3.93722 4.96695 4.97830 4.97914 4.99843 5.00260 5.03217 5.35719 5.36598 5.37629 5.39384 5.44710 5.46782 5.63860 5.64629 5.65771 5.67719 5.68527 5.69092 49.86042 49.87178 49.87954 49.90455 49.92383 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.709315 0.425424 0.272706 0.362494 0.361130 0.267275 -0.663762 0.354250 -0.738062 0.296405 0.342313 0.428626 -0.629476 0.259901 -0.636257 0.271255 -0.686493 0.421587 -0.00000 -9.37185103e-02 1.46665469e+00 3.44837800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2382 3.7279 0.8765 3.8369 -34.7953 -36.9535 -37.9369 -3.8436 2.8033 4.9832 1.7666 -0.3916 -1.3750 -3.8436 2.8033 4.9832 4.3448 37.0805 28.4573 3.5083 1.0017 -17.6365 -7.2249 4.5929 -3.4528 11.2411 -549.2180 -444.5577 -276.4047 -2.0416 47.5240 -36.5289 11.7089 -18.9171 10.1261 -146.9959 -134.8079 -128.3840 41.1263 7.6242 -4.4874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8428192 6.626E-9 1.26E-5 1.2180408,-2.6819315,1.4638906,3.7608314,1.0718631,-2.6383453 C01 [X(H12O6)] 1.4991044 0.1141608 -0.1357412 -0.000001618 -0.000033317 0.000015024 0.000014034 0.000025499 -0.000015237 -0.000006803 0.000003689 0.000005272 0.000012970 0.000011005 -0.000004255 0.000013645 0.000005840 -0.000021761 0.000002256 0.000006545 0.000002041 -0.000018415 -0.000003335 -0.000013282 0.000001367 -0.000002273 0.000004395 -0.000031368 -0.000018139 0.000005274 0.000003594 0.000004205 -0.000002666 0.000009560 -0.000003785 0.000021968 0.000018586 -0.000000027 0.000010007 0.000012550 -0.000005060 0.000006539 -0.000009609 0.000007944 0.000006798 -0.000009745 -0.000009557 -0.000011924 0.000000237 0.000001456 0.000002661 0.000008640 -0.000013427 -0.000010579 -0.000019881 0.000022735 -0.000000275 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9714,-1.5489,1.7201;-1.3701,-.7579,1.2669;-1.632,-2.2459,1.6849;.9664,1.7044,-.1038;.0397,.0865,-1.9321;2.09,-1.7799,1.5672;-1.856,.5844,.3828;-1.7367,.3778,-.5639;1.6546,.2223,-.9865;2.4771,.1728,-1.4828;-1.2314,1.3177,.5304;1.67,-.5292,-.333;-.8971,.0443,-2.2021;-1.0019,.6953,-2.9019;.3674,2.3397,.3316;.8657,2.7341,1.0524;1.5188,-1.7437,.7948;.5893,-1.76,1.1432; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF26 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9714,-1.5489,1.7201;-1.3701,-.7579,1.2669;-1.632,-2.2459,1.6849;.9665,1.7044,-.1038;.0397,.0865,-1.9321;2.09,-1.7799,1.5672;-1.856,.5844,.3828;-1.7367,.3778,-.5639;1.6546,.2223,-.9865;2.4771,.1728,-1.4828;-1.2314,1.3177,.5304;1.67,-.5292,-.333;-.8971,.0443,-2.2021;-1.0019,.6953,-2.9019;.3674,2.3397,.3316;.8657,2.7341,1.0524;1.5188,-1.7437,.7948;.5893,-1.76,1.1432; Optimization 6Agua-solo CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF26/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 4 4 5 5 6 7 7 8 9 9 11 12 13 15 17 2 3 18 7 9 15 9 13 17 8 11 13 10 12 15 17 14 16 18 0.995 0.9611 1.6772 1.6791 1.8573 0.9757 1.8763 0.9758 0.9613 0.9763 0.9745 1.8708 0.9619 0.996 1.908 1.6643 0.9615 0.961 0.9928 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 A22 A23 2 2 3 2 2 8 7 4 4 4 5 5 10 7 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 8 9 9 9 9 9 9 11 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 13 5 10 12 10 12 12 15 8 14 14 11 16 16 12 18 18 106.5241 108.4398 122.3974 107.822 109.6493 103.167 160.3376 88.7605 127.0868 107.217 118.1761 106.8199 106.6542 157.5755 100.4246 106.0621 117.8831 102.2538 106.4741 125.1845 121.1931 105.888 109.5603 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 9 9 9 1 1 9 9 9 1 2 4 5 12 18 2 4 5 12 18 7 15 13 17 17 7 15 13 17 17 9 1 1 7 4 9 1 1 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4467 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 167.6362 167.6536 173.634 172.0911 179.3966 190.948 172.6316 179.6831 177.8982 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 D29 D30 D31 D32 D33 D34 3 3 18 18 2 2 3 3 4 4 10 10 12 12 5 5 10 10 12 12 2 11 2 8 7 7 4 4 5 5 10 10 7 7 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 9 9 9 9 9 9 11 11 7 7 7 7 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 8 8 11 11 13 13 17 17 17 17 17 17 15 15 8 11 8 11 6 12 6 12 8 14 8 14 8 14 11 16 11 16 11 16 13 13 15 15 5 14 6 18 6 18 6 18 4 16 -77.4354 172.423 54.7225 -55.4191 127.1257 -2.68 -108.5549 121.6394 -43.4676 77.1904 -175.5236 -54.8656 63.1534 -176.1885 44.8822 175.4373 168.0649 -61.38 -60.9628 69.5923 -71.889 44.0846 78.7172 -35.9464 3.1065 -111.4516 -70.8911 51.5087 -163.2828 -40.883 68.9334 -168.6668 -14.9138 -135.457 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|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. 0.00026 0.00035 0.00063 0.00134 0.00149 0.00206 0.00288 0.00369 0.00431 0.00575 0.00585 0.00693 0.00869 0.01009 0.01053 0.01151 0.01172 0.01237 0.01358 0.01368 0.01570 0.01700 0.01953 0.02030 0.02125 0.02181 0.02416 0.02554 0.02732 0.02932 0.04857 0.05025 0.06579 0.06971 0.08023 0.08233 0.40843 0.41488 0.43285 0.45000 0.45851 0.47308 0.48585 0.54056 0.54158 0.54215 0.54308 0.54331 Angle between quadratic step and forces= 75.47 degrees. 1 2 3 0.00326375 0.00000996 0.00000000 0.00001085 0.00000170 0.00000170 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 D29 D30 D31 D32 D33 D34 1.88026 1.81614 3.16944 3.17307 3.50976 1.84378 3.54578 1.84399 1.81662 1.84486 1.84157 3.53521 1.81763 1.88215 3.60551 3.14504 1.81704 1.81607 1.87611 1.85920 1.89263 2.13624 1.88185 1.91374 1.80060 2.79842 1.54916 2.21808 1.87129 2.06256 1.86436 1.86147 2.75021 1.75274 1.85113 2.05745 1.78467 1.85832 2.18488 2.11522 1.84809 1.91219 3.00976 2.92580 2.92611 3.03048 3.00356 3.13106 3.33267 3.01299 3.13606 3.10491 -1.35150 3.00935 0.95509 -0.96725 2.21876 -0.04678 -1.89464 2.12301 -0.75865 1.34723 -3.06347 -0.95759 1.10224 -3.07507 0.78334 3.06196 2.93329 -1.07128 -1.06400 1.21461 -1.25470 0.76942 1.37387 -0.62738 0.05422 -1.94520 -1.23728 0.89900 -2.84982 -0.71354 1.20311 -2.94379 -0.26030 -2.36417 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00111 -0.00044 0.00011 -0.00064 -0.00242 -0.00237 -0.00136 -0.00132 -0.00094 0.00034 -0.00069 0.00058 -0.00408 -0.00980 -0.00287 -0.00859 -0.00427 -0.00998 0.00395 0.00605 0.00179 0.00389 0.00258 0.00468 -0.00838 -0.00851 0.00678 0.00619 0.01049 0.01260 0.00071 0.00006 0.00177 0.00112 0.00099 0.00035 -0.00750 -0.00923 0.00007 -0.00001 -0.00006 -0.00051 -0.00002 0.00000 -0.00032 0.00000 0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00005 0.00069 -0.00015 0.00003 0.00000 0.00003 0.00009 -0.00119 0.00135 0.00073 -0.00028 -0.00026 0.00097 -0.00159 0.00014 0.00024 -0.00032 0.00180 -0.00002 -0.00122 0.00027 -0.00013 -0.00481 0.00087 0.00009 0.00116 -0.00108 -0.00018 0.00042 0.00019 -0.00065 -0.00088 0.00040 0.00031 0.00021 0.00111 -0.00044 0.00011 -0.00064 -0.00242 -0.00237 -0.00137 -0.00132 -0.00094 0.00034 -0.00069 0.00058 -0.00408 -0.00980 -0.00287 -0.00859 -0.00426 -0.00998 0.00395 0.00605 0.00179 0.00389 0.00258 0.00468 -0.00838 -0.00852 0.00678 0.00619 0.01049 0.01260 0.00071 0.00006 0.00177 0.00112 0.00099 0.00035 -0.00750 -0.00923 1.88032 1.81613 3.16938 3.17256 3.50974 1.84378 3.54546 1.84400 1.81663 1.84492 1.84155 3.53518 1.81764 1.88219 3.60621 3.14489 1.81707 1.81607 1.87614 1.85929 1.89144 2.13758 1.88258 1.91346 1.80034 2.79939 1.54758 2.21822 1.87153 2.06225 1.86616 1.86145 2.74899 1.75301 1.85101 2.05264 1.78554 1.85841 2.18604 2.11414 1.84792 1.91261 3.00995 2.92516 2.92523 3.03088 3.00386 3.13128 3.33378 3.01255 3.13617 3.10427 -1.35392 3.00698 0.95372 -0.96856 2.21782 -0.04644 -1.89533 2.12359 -0.76273 1.33743 -3.06633 -0.96617 1.09797 -3.08505 0.78729 3.06801 2.93507 -1.06740 -1.06142 1.21929 -1.26308 0.76090 1.38065 -0.62120 0.06471 -1.93260 -1.23658 0.89906 -2.84805 -0.71242 1.20411 -2.94344 -0.26780 -2.37340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.018579 0.003264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.469145e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.3203630219 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0137618101 0.000000 0.994989 0.000000 0.961061 1.567670 0.000000 4.203044 3.660761 5.055380 0.000000 4.127342 3.596372 4.617067 2.611398 0.000000 3.073881 3.620344 3.752974 4.024303 4.464561 0.000000 2.668646 1.679116 3.123485 3.075337 3.033212 4.750131 0.000000 3.084530 2.185392 3.457148 3.046093 2.261087 4.882727 0.976260 0.000000 4.166281 3.897045 4.902044 1.857284 1.876344 3.274035 3.785571 3.421088 0.000000 5.011372 4.819452 5.724416 2.555226 2.479955 3.642124 4.735523 4.317659 0.961850 0.000000 3.114476 2.206711 3.767294 2.320014 3.032440 4.658501 0.974514 1.528460 3.439490 4.372222 0.000000 3.497321 3.442916 4.233449 2.352992 2.365206 2.313269 3.766300 3.532921 0.995990 1.570434 3.546052 0.000000 4.233964 3.591723 4.570902 3.260589 0.975799 5.143680 2.809361 1.870754 2.832039 3.452358 3.033093 3.226785 0.000000 5.138019 4.430067 5.485051 3.566751 1.547882 5.971495 3.395670 2.471187 3.308996 3.793404 3.495781 3.903520 0.961538 0.000000 4.340622 3.672683 5.182374 0.975686 3.210724 4.633010 2.833274 3.012999 2.806718 3.526703 1.907956 3.220060 3.645149 3.877380 0.000000 4.707926 4.151986 5.607110 1.551557 4.074317 4.705291 3.532412 3.864909 3.330006 3.947616 2.583974 3.635292 4.575425 4.825071 0.961020 0.000000 2.663643 3.088755 3.312448 3.605893 3.601907 0.961312 4.120608 4.116500 2.656420 3.127114 4.123823 1.664284 4.244385 5.095912 4.267851 4.532534 0.000000 1.677197 2.204246 2.337496 3.701306 3.628948 1.559582 3.471890 3.590944 3.098357 3.767656 3.628044 2.204958 4.081119 4.992295 4.185146 4.503526 0.992792 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2186,-1.1515,.0755;1.299,-1.5274,.1311;2.7008,-1.7002,-.5491;-1.3469,.7524,1.228;-1.2961,.4617,-1.3666;2.465,1.87,.5835;-.3238,-1.9548,.1877;-.7543,-1.6004,-.6137;-.7186,1.7925,-.1766;-.9492,2.706,-.3702;-.7652,-1.4708,.9092;.2761,1.7476,-.1547;-1.4837,-.3778,-1.8274;-2.4347,-.3971,-1.9684;-1.5964,-.0004,1.7964;-1.4207,.2714,2.7013;1.9195,1.4888,-.1102;2.102,.513,-.094; 1.5805334 1.3300736 1.1139947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842819176632 -458.842819177 1 4.573811165748e+02 -1.672266681831e+03 4.627361448682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5477 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929640. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.58D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D+00 2.33D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.21D-02 1.45D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.47D-05 7.18D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.11D-08 2.30D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.54D-11 7.83D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.14D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.820 -0.665 53.607 0.474 0.440 49.634 61.882 -0.663 61.709 0.876 1.258 58.981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1302.100S Fri Sep 30 02:29:44 2022 -19.14735 -19.13027 -19.12817 -19.12650 -19.11802 -19.10259 -1.03977 -1.02049 -1.01706 -1.01608 -1.00388 -0.98706 -0.56412 -0.54595 -0.54295 -0.53899 -0.52964 -0.51139 -0.44485 -0.42701 -0.40201 -0.39565 -0.38630 -0.36114 -0.34517 -0.32797 -0.32423 -0.31851 -0.31808 -0.29994 -0.00421 0.03378 0.04020 0.04159 0.06051 0.10128 0.11496 0.11750 0.12437 0.12896 0.13883 0.14651 0.15847 0.16523 0.17298 0.18183 0.19307 0.20704 0.21529 0.21791 0.23038 0.23441 0.24737 0.25405 0.26820 0.27201 0.27656 0.28189 0.29429 0.30626 0.30852 0.33230 0.34774 0.39362 0.41024 0.43281 0.48765 0.49413 0.50149 0.51756 0.54021 0.56130 0.57630 0.57838 0.60089 0.60734 0.62193 0.63976 0.91135 0.93704 0.94274 0.95856 0.99095 1.00192 1.01269 1.02019 1.02468 1.02841 1.04736 1.05028 1.06476 1.07108 1.07641 1.08474 1.09235 1.11533 1.19275 1.23252 1.24673 1.25182 1.28218 1.30347 1.32084 1.32284 1.33422 1.34419 1.36723 1.37521 1.41325 1.42445 1.44116 1.45301 1.49502 1.51432 1.56031 1.57839 1.60188 1.61320 1.64483 1.67488 1.69429 1.72267 1.75281 1.76183 1.81678 1.84176 2.00711 2.01807 2.02450 2.02612 2.03764 2.20806 2.25045 2.28301 2.29679 2.31362 2.32633 2.39979 2.45753 2.47845 2.49875 2.50887 2.51581 2.64465 2.64959 2.68784 2.72975 2.74847 2.75193 2.78517 3.06832 3.08024 3.09844 3.10504 3.11888 3.12410 3.14015 3.14974 3.16120 3.18108 3.19189 3.20998 3.28727 3.30092 3.31026 3.31775 3.32775 3.37614 3.66865 3.68012 3.70238 3.71276 3.72817 3.75974 3.88567 3.88885 3.90199 3.90731 3.91308 3.93722 4.96695 4.97830 4.97914 4.99843 5.00260 5.03217 5.35719 5.36598 5.37629 5.39384 5.44710 5.46782 5.63860 5.64629 5.65771 5.67719 5.68527 5.69092 49.86042 49.87178 49.87954 49.90455 49.92383 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.709315 0.425424 0.272706 0.362494 0.361130 0.267275 -0.663762 0.354250 -0.738062 0.296405 0.342313 0.428626 -0.629476 0.259901 -0.636257 0.271255 -0.686493 0.421587 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.011185 0.032801 -0.013030 -0.008446 -0.002508 0.002369 -0.00000 -9.37186477e-02 1.46665490e+00 3.44837660e-01 5.48199690e+01 -6.64502123e-01 5.36074291e+01 4.73544688e-01 4.39717576e-01 4.96337316e+01 -4.3705 -4.1102 -2.3045 -0.0010 -0.0008 -0.0005 44.0297 46.2772 51.9542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0288 46.2757 51.9510 74.5634 92.4118 179.2344 193.4247 199.1145 209.7532 220.2804 229.0944 240.7011 260.8721 293.2078 303.6624 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9714,-1.5489,1.7201;-1.3701,-.7579,1.2669;-1.632,-2.2459,1.6849;.9665,1.7044,-.1038;.0397,.0865,-1.9321;2.09,-1.7799,1.5672;-1.856,.5844,.3828;-1.7367,.3778,-.5639;1.6546,.2223,-.9865;2.4771,.1728,-1.4828;-1.2314,1.3177,.5304;1.67,-.5292,-.333;-.8971,.0443,-2.2021;-1.0019,.6953,-2.9019;.3674,2.3397,.3316;.8657,2.7341,1.0524;1.5188,-1.7437,.7948;.5893,-1.76,1.1432; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.3203630219 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0137618101 0.000000 0.994989 0.000000 0.961061 1.567670 0.000000 4.203044 3.660761 5.055380 0.000000 4.127342 3.596372 4.617067 2.611398 0.000000 3.073881 3.620344 3.752974 4.024303 4.464561 0.000000 2.668646 1.679116 3.123485 3.075337 3.033212 4.750131 0.000000 3.084530 2.185392 3.457148 3.046093 2.261087 4.882727 0.976260 0.000000 4.166281 3.897045 4.902044 1.857284 1.876344 3.274035 3.785571 3.421088 0.000000 5.011372 4.819452 5.724416 2.555226 2.479955 3.642124 4.735523 4.317659 0.961850 0.000000 3.114476 2.206711 3.767294 2.320014 3.032440 4.658501 0.974514 1.528460 3.439490 4.372222 0.000000 3.497321 3.442916 4.233449 2.352992 2.365206 2.313269 3.766300 3.532921 0.995990 1.570434 3.546052 0.000000 4.233964 3.591723 4.570902 3.260589 0.975799 5.143680 2.809361 1.870754 2.832039 3.452358 3.033093 3.226785 0.000000 5.138019 4.430067 5.485051 3.566751 1.547882 5.971495 3.395670 2.471187 3.308996 3.793404 3.495781 3.903520 0.961538 0.000000 4.340622 3.672683 5.182374 0.975686 3.210724 4.633010 2.833274 3.012999 2.806718 3.526703 1.907956 3.220060 3.645149 3.877380 0.000000 4.707926 4.151986 5.607110 1.551557 4.074317 4.705291 3.532412 3.864909 3.330006 3.947616 2.583974 3.635292 4.575425 4.825071 0.961020 0.000000 2.663643 3.088755 3.312448 3.605893 3.601907 0.961312 4.120608 4.116500 2.656420 3.127114 4.123823 1.664284 4.244385 5.095912 4.267851 4.532534 0.000000 1.677197 2.204246 2.337496 3.701306 3.628948 1.559582 3.471890 3.590944 3.098357 3.767656 3.628044 2.204958 4.081119 4.992295 4.185146 4.503526 0.992792 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2186,-1.1515,.0755;1.299,-1.5274,.1311;2.7008,-1.7002,-.5491;-1.3469,.7524,1.228;-1.2961,.4617,-1.3666;2.465,1.87,.5835;-.3238,-1.9548,.1877;-.7543,-1.6004,-.6137;-.7186,1.7925,-.1766;-.9492,2.706,-.3702;-.7652,-1.4708,.9092;.2761,1.7476,-.1547;-1.4837,-.3778,-1.8274;-2.4347,-.3971,-1.9684;-1.5964,-.0004,1.7964;-1.4207,.2714,2.7013;1.9195,1.4888,-.1102;2.102,.513,-.094; 1.5805334 1.3300736 1.1139947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842819176638 -458.842819177 1 4.573811153714e+02 -1.672266681449e+03 4.627361456893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT25.600S Fri Sep 30 02:29:47 2022 -19.14735 -19.13027 -19.12817 -19.12650 -19.11802 -19.10259 -1.03977 -1.02049 -1.01706 -1.01608 -1.00388 -0.98706 -0.56412 -0.54595 -0.54295 -0.53899 -0.52964 -0.51139 -0.44485 -0.42701 -0.40201 -0.39565 -0.38630 -0.36114 -0.34517 -0.32797 -0.32423 -0.31851 -0.31808 -0.29994 -0.00421 0.03378 0.04020 0.04159 0.06051 0.10128 0.11496 0.11750 0.12437 0.12896 0.13883 0.14651 0.15847 0.16523 0.17298 0.18183 0.19307 0.20704 0.21529 0.21791 0.23038 0.23441 0.24737 0.25405 0.26820 0.27201 0.27656 0.28189 0.29429 0.30626 0.30852 0.33230 0.34774 0.39362 0.41024 0.43281 0.48765 0.49413 0.50149 0.51756 0.54021 0.56130 0.57630 0.57838 0.60089 0.60734 0.62193 0.63976 0.91135 0.93704 0.94274 0.95856 0.99095 1.00192 1.01269 1.02019 1.02468 1.02841 1.04736 1.05028 1.06476 1.07108 1.07641 1.08474 1.09235 1.11533 1.19275 1.23252 1.24673 1.25182 1.28218 1.30347 1.32084 1.32284 1.33422 1.34419 1.36723 1.37521 1.41325 1.42445 1.44116 1.45301 1.49502 1.51432 1.56031 1.57839 1.60188 1.61320 1.64483 1.67488 1.69429 1.72267 1.75281 1.76183 1.81678 1.84176 2.00711 2.01807 2.02450 2.02612 2.03764 2.20806 2.25045 2.28301 2.29679 2.31362 2.32633 2.39979 2.45753 2.47845 2.49875 2.50887 2.51581 2.64465 2.64959 2.68784 2.72975 2.74847 2.75193 2.78517 3.06832 3.08024 3.09844 3.10504 3.11888 3.12410 3.14015 3.14974 3.16120 3.18108 3.19189 3.20998 3.28727 3.30092 3.31026 3.31775 3.32775 3.37614 3.66865 3.68012 3.70238 3.71276 3.72817 3.75974 3.88567 3.88885 3.90199 3.90731 3.91308 3.93722 4.96695 4.97830 4.97914 4.99843 5.00260 5.03217 5.35719 5.36598 5.37629 5.39384 5.44710 5.46782 5.63860 5.64629 5.65771 5.67719 5.68527 5.69092 49.86042 49.87178 49.87954 49.90455 49.92383 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.709315 0.425424 0.272706 0.362494 0.361130 0.267275 -0.663762 0.354250 -0.738062 0.296405 0.342313 0.428626 -0.629476 0.259901 -0.636257 0.271255 -0.686493 0.421587 -0.00000 -0.2382 3.7279 0.8765 3.8369 -34.7953 -36.9535 -37.9370 -3.8436 2.8033 4.9832 1.7666 -0.3916 -1.3750 -3.8436 2.8033 4.9832 4.3448 37.0805 28.4573 3.5083 1.0017 -17.6365 -7.2249 4.5929 -3.4528 11.2411 -549.2180 -444.5577 -276.4047 -2.0416 47.5240 -36.5289 11.7089 -18.9171 10.1261 -146.9959 -134.8079 -128.3840 41.1263 7.6242 -4.4874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428192 RMSD=1.142e-09 Dipole=1.4991044,0.1141607,-0.1357412 Quadrupole=1.2180407,-2.6819321,1.4638914,3.7608317,1.0718631,-2.6383455 PG=C01 [X(H12O6)] 0 -0.9713538362 -1.5488653263 1.7200500117 0 -1.370075347 -0.7578921306 1.2668540112 0 -1.6320413711 -2.2459241572 1.6848533355 0 0.9664496271 1.7044308924 -0.1038350717 0 0.0396858276 0.0864612666 -1.9321357764 0 2.0900216563 -1.7798587695 1.5671900748 0 -1.8560276484 0.5843657324 0.382758626 0 -1.7367128362 0.3778093005 -0.5639106913 0 1.6546101212 0.2222503028 -0.9864897099 0 2.4770582613 0.1728367174 -1.4827689369 0 -1.2314201442 1.3176766798 0.5304018458 0 1.6699767333 -0.529201707 -0.3329759413 0 -0.8970902943 0.0442650176 -2.2020509258 0 -1.0018974966 0.6952906795 -2.901862359 0 0.3674116196 2.3396829274 0.3315634844 0 0.8657490694 2.73411236 1.0524277856 0 1.5188238564 -1.7437212988 0.7948251778 0 0.5893078816 -1.7600047255 1.1432085481 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9714,-1.5489,1.7201;-1.3701,-.7579,1.2669;-1.632,-2.2459,1.6849;.9665,1.7044,-.1038;.0397,.0865,-1.9321;2.09,-1.7799,1.5672;-1.856,.5844,.3828;-1.7367,.3778,-.5639;1.6546,.2223,-.9865;2.4771,.1728,-1.4828;-1.2314,1.3177,.5304;1.67,-.5292,-.333;-.8971,.0443,-2.2021;-1.0019,.6953,-2.9019;.3674,2.3397,.3316;.8657,2.7341,1.0524;1.5188,-1.7437,.7948;.5893,-1.76,1.1432; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.3203630219 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0137618101 0.000000 0.994989 0.000000 0.961061 1.567670 0.000000 4.203044 3.660761 5.055380 0.000000 4.127342 3.596372 4.617067 2.611398 0.000000 3.073881 3.620344 3.752974 4.024303 4.464561 0.000000 2.668646 1.679116 3.123485 3.075337 3.033212 4.750131 0.000000 3.084530 2.185392 3.457148 3.046093 2.261087 4.882727 0.976260 0.000000 4.166281 3.897045 4.902044 1.857284 1.876344 3.274035 3.785571 3.421088 0.000000 5.011372 4.819452 5.724416 2.555226 2.479955 3.642124 4.735523 4.317659 0.961850 0.000000 3.114476 2.206711 3.767294 2.320014 3.032440 4.658501 0.974514 1.528460 3.439490 4.372222 0.000000 3.497321 3.442916 4.233449 2.352992 2.365206 2.313269 3.766300 3.532921 0.995990 1.570434 3.546052 0.000000 4.233964 3.591723 4.570902 3.260589 0.975799 5.143680 2.809361 1.870754 2.832039 3.452358 3.033093 3.226785 0.000000 5.138019 4.430067 5.485051 3.566751 1.547882 5.971495 3.395670 2.471187 3.308996 3.793404 3.495781 3.903520 0.961538 0.000000 4.340622 3.672683 5.182374 0.975686 3.210724 4.633010 2.833274 3.012999 2.806718 3.526703 1.907956 3.220060 3.645149 3.877380 0.000000 4.707926 4.151986 5.607110 1.551557 4.074317 4.705291 3.532412 3.864909 3.330006 3.947616 2.583974 3.635292 4.575425 4.825071 0.961020 0.000000 2.663643 3.088755 3.312448 3.605893 3.601907 0.961312 4.120608 4.116500 2.656420 3.127114 4.123823 1.664284 4.244385 5.095912 4.267851 4.532534 0.000000 1.677197 2.204246 2.337496 3.701306 3.628948 1.559582 3.471890 3.590944 3.098357 3.767656 3.628044 2.204958 4.081119 4.992295 4.185146 4.503526 0.992792 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2186,-1.1515,.0755;1.299,-1.5274,.1311;2.7008,-1.7002,-.5491;-1.3469,.7524,1.228;-1.2961,.4617,-1.3666;2.465,1.87,.5835;-.3238,-1.9548,.1877;-.7543,-1.6004,-.6137;-.7186,1.7925,-.1766;-.9492,2.706,-.3702;-.7652,-1.4708,.9092;.2761,1.7476,-.1547;-1.4837,-.3778,-1.8274;-2.4347,-.3971,-1.9684;-1.5964,-.0004,1.7964;-1.4207,.2714,2.7013;1.9195,1.4888,-.1102;2.102,.513,-.094; 1.5805334 1.3300736 1.1139947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842819176638 -458.842819177 1 4.573811153714e+02 -1.672266681449e+03 4.627361456893e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2699 170.54 0.0185 0.000 30 31 0.69424 -458.575655675 2 Singlet-A 7.6281 162.54 0.0279 0.000 28 31 0.57894 28 32 -0.11042 28 34 0.10721 29 31 -0.34000 3 Singlet-A 7.7033 160.95 0.0693 0.000 27 31 0.44830 27 34 -0.12248 28 31 0.27411 29 31 0.40956 4 Singlet-A 7.7726 159.51 0.0451 0.000 27 31 0.49064 28 31 -0.19424 29 31 -0.41047 29 32 -0.13978 5 Singlet-A 7.8152 158.64 0.0253 0.000 26 31 0.67012 26 32 0.14364 6 Singlet-A 8.1600 151.94 0.0856 0.000 25 31 0.66961 25 33 0.11832 26 32 -0.12000 7 Singlet-A 8.2882 149.59 0.0166 0.000 28 31 -0.11032 29 31 -0.10768 29 32 0.12733 30 32 0.60962 30 33 -0.16831 30 35 -0.14158 8 Singlet-A 8.4317 147.05 0.0051 0.000 28 32 -0.16550 29 33 0.10685 30 32 0.25019 30 33 0.51513 30 34 -0.26229 9 Singlet-A 8.4599 146.55 0.0049 0.000 27 31 -0.14234 27 33 -0.10908 27 34 -0.17051 28 34 -0.11667 30 33 0.28782 30 34 0.56890 10 Singlet-A 8.5580 144.88 0.0149 0.000 24 31 -0.16100 27 34 0.14781 28 31 0.15748 28 32 0.35413 28 33 0.22721 28 34 -0.28081 28 35 -0.11787 29 32 -0.14547 29 33 -0.12564 29 34 0.18803 30 33 0.16419 30 34 -0.13550 11 Singlet-A 8.5698 144.68 0.0451 0.000 28 32 0.14112 28 33 -0.13066 29 31 -0.13284 29 32 0.46937 29 33 -0.21677 29 34 0.10295 29 35 -0.18963 30 32 -0.16109 30 33 0.23915 12 Singlet-A 8.7199 142.19 0.0046 0.000 24 31 -0.29519 26 31 -0.13407 26 32 0.42203 26 35 0.15741 27 32 0.18135 27 33 0.13595 27 34 0.20726 28 34 0.17423 30 34 0.14095 13 Singlet-A 8.7537 141.64 0.0068 0.000 26 32 -0.37742 26 35 -0.12671 27 31 0.13681 27 33 0.20160 27 34 0.38802 28 34 0.17019 30 34 0.19823 14 Singlet-A 8.8399 140.26 0.0107 0.000 24 31 0.47218 26 32 0.23362 27 34 0.16676 28 33 0.30010 29 32 0.17608 30 35 0.12126 15 Singlet-A 8.9306 138.83 0.0093 0.000 24 31 -0.13781 27 34 -0.10561 28 32 0.25878 28 35 0.10239 29 32 0.29627 29 33 0.43841 29 34 -0.12916 29 35 0.19889 30 35 0.18885 16 Singlet-A 8.9592 138.39 0.0175 0.000 24 31 0.31534 28 32 0.43388 28 33 -0.29032 28 34 0.17061 29 32 -0.23341 29 33 0.10577 30 35 -0.11679 17 Singlet-A 9.0719 136.67 0.0052 0.000 27 32 0.58314 27 34 -0.14771 28 32 0.10237 28 33 0.20803 30 35 -0.22728 18 Singlet-A 9.1060 136.16 0.0066 0.000 27 33 0.11397 27 34 -0.18319 28 32 0.12629 28 33 0.12384 28 34 0.22266 29 32 -0.10632 29 33 -0.27139 29 34 -0.20798 30 35 0.46992 19 Singlet-A 9.1345 135.73 0.0023 0.000 27 32 -0.23015 27 33 -0.25744 28 33 0.30002 28 34 0.29930 29 34 -0.27407 30 35 -0.28858 20 Singlet-A 9.1485 135.52 0.0025 0.000 25 33 0.15117 26 33 0.61207 27 32 -0.10712 27 33 0.14873 PT1354S Fri Sep 30 02:32:56 2022 -19.14735 -19.13027 -19.12817 -19.12650 -19.11802 -19.10259 -1.03977 -1.02049 -1.01706 -1.01608 -1.00388 -0.98706 -0.56412 -0.54595 -0.54295 -0.53899 -0.52964 -0.51139 -0.44485 -0.42701 -0.40201 -0.39565 -0.38630 -0.36114 -0.34517 -0.32797 -0.32423 -0.31851 -0.31808 -0.29994 -0.00421 0.03378 0.04020 0.04159 0.06051 0.10128 0.11496 0.11750 0.12437 0.12896 0.13883 0.14651 0.15847 0.16523 0.17298 0.18183 0.19307 0.20704 0.21529 0.21791 0.23038 0.23441 0.24737 0.25405 0.26820 0.27201 0.27656 0.28189 0.29429 0.30626 0.30852 0.33230 0.34774 0.39362 0.41024 0.43281 0.48765 0.49413 0.50149 0.51756 0.54021 0.56130 0.57630 0.57838 0.60089 0.60734 0.62193 0.63976 0.91135 0.93704 0.94274 0.95856 0.99095 1.00192 1.01269 1.02019 1.02468 1.02841 1.04736 1.05028 1.06476 1.07108 1.07641 1.08474 1.09235 1.11533 1.19275 1.23252 1.24673 1.25182 1.28218 1.30347 1.32084 1.32284 1.33422 1.34419 1.36723 1.37521 1.41325 1.42445 1.44116 1.45301 1.49502 1.51432 1.56031 1.57839 1.60188 1.61320 1.64483 1.67488 1.69429 1.72267 1.75281 1.76183 1.81678 1.84176 2.00711 2.01807 2.02450 2.02612 2.03764 2.20806 2.25045 2.28301 2.29679 2.31362 2.32633 2.39979 2.45753 2.47845 2.49875 2.50887 2.51581 2.64465 2.64959 2.68784 2.72975 2.74847 2.75193 2.78517 3.06832 3.08024 3.09844 3.10504 3.11888 3.12410 3.14015 3.14974 3.16120 3.18108 3.19189 3.20998 3.28727 3.30092 3.31026 3.31775 3.32775 3.37614 3.66865 3.68012 3.70238 3.71276 3.72817 3.75974 3.88567 3.88885 3.90199 3.90731 3.91308 3.93722 4.96695 4.97830 4.97914 4.99843 5.00260 5.03217 5.35719 5.36598 5.37629 5.39384 5.44710 5.46782 5.63860 5.64629 5.65771 5.67719 5.68527 5.69092 49.86042 49.87178 49.87954 49.90455 49.92383 49.95146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.709315 0.425424 0.272706 0.362494 0.361130 0.267275 -0.663762 0.354250 -0.738062 0.296405 0.342313 0.428626 -0.629476 0.259901 -0.636257 0.271255 -0.686493 0.421587 -0.00000 -0.2382 3.7279 0.8765 3.8369 -34.7953 -36.9535 -37.9370 -3.8436 2.8033 4.9832 1.7666 -0.3916 -1.3750 -3.8436 2.8033 4.9832 4.3448 37.0805 28.4573 3.5083 1.0017 -17.6365 -7.2249 4.5929 -3.4528 11.2411 -549.2180 -444.5577 -276.4047 -2.0416 47.5240 -36.5289 11.7089 -18.9171 10.1261 -146.9959 -134.8079 -128.3840 41.1263 7.6242 -4.4874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428192 RMSD=1.142e-09 PG=C01 [X(H12O6)] 0 -0.9713538362 -1.5488653263 1.7200500117 0 -1.370075347 -0.7578921306 1.2668540112 0 -1.6320413711 -2.2459241572 1.6848533355 0 0.9664496271 1.7044308924 -0.1038350717 0 0.0396858276 0.0864612666 -1.9321357764 0 2.0900216563 -1.7798587695 1.5671900748 0 -1.8560276484 0.5843657324 0.382758626 0 -1.7367128362 0.3778093005 -0.5639106913 0 1.6546101212 0.2222503028 -0.9864897099 0 2.4770582613 0.1728367174 -1.4827689369 0 -1.2314201442 1.3176766798 0.5304018458 0 1.6699767333 -0.529201707 -0.3329759413 0 -0.8970902943 0.0442650176 -2.2020509258 0 -1.0018974966 0.6952906795 -2.901862359 0 0.3674116196 2.3396829274 0.3315634844 0 0.8657490694 2.73411236 1.0524277856 0 1.5188238564 -1.7437212988 0.7948251778 0 0.5893078816 -1.7600047255 1.1432085481 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9714,-1.5489,1.7201;-1.3701,-.7579,1.2669;-1.632,-2.2459,1.6849;.9665,1.7044,-.1038;.0397,.0865,-1.9321;2.09,-1.7799,1.5672;-1.856,.5844,.3828;-1.7367,.3778,-.5639;1.6546,.2223,-.9865;2.4771,.1728,-1.4828;-1.2314,1.3177,.5304;1.67,-.5292,-.333;-.8971,.0443,-2.2021;-1.0019,.6953,-2.9019;.3674,2.3397,.3316;.8657,2.7341,1.0524;1.5188,-1.7437,.7948;.5893,-1.76,1.1432; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 293.3203630219 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0137618101 0.000000 0.994989 0.000000 0.961061 1.567670 0.000000 4.203044 3.660761 5.055380 0.000000 4.127342 3.596372 4.617067 2.611398 0.000000 3.073881 3.620344 3.752974 4.024303 4.464561 0.000000 2.668646 1.679116 3.123485 3.075337 3.033212 4.750131 0.000000 3.084530 2.185392 3.457148 3.046093 2.261087 4.882727 0.976260 0.000000 4.166281 3.897045 4.902044 1.857284 1.876344 3.274035 3.785571 3.421088 0.000000 5.011372 4.819452 5.724416 2.555226 2.479955 3.642124 4.735523 4.317659 0.961850 0.000000 3.114476 2.206711 3.767294 2.320014 3.032440 4.658501 0.974514 1.528460 3.439490 4.372222 0.000000 3.497321 3.442916 4.233449 2.352992 2.365206 2.313269 3.766300 3.532921 0.995990 1.570434 3.546052 0.000000 4.233964 3.591723 4.570902 3.260589 0.975799 5.143680 2.809361 1.870754 2.832039 3.452358 3.033093 3.226785 0.000000 5.138019 4.430067 5.485051 3.566751 1.547882 5.971495 3.395670 2.471187 3.308996 3.793404 3.495781 3.903520 0.961538 0.000000 4.340622 3.672683 5.182374 0.975686 3.210724 4.633010 2.833274 3.012999 2.806718 3.526703 1.907956 3.220060 3.645149 3.877380 0.000000 4.707926 4.151986 5.607110 1.551557 4.074317 4.705291 3.532412 3.864909 3.330006 3.947616 2.583974 3.635292 4.575425 4.825071 0.961020 0.000000 2.663643 3.088755 3.312448 3.605893 3.601907 0.961312 4.120608 4.116500 2.656420 3.127114 4.123823 1.664284 4.244385 5.095912 4.267851 4.532534 0.000000 1.677197 2.204246 2.337496 3.701306 3.628948 1.559582 3.471890 3.590944 3.098357 3.767656 3.628044 2.204958 4.081119 4.992295 4.185146 4.503526 0.992792 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2186,-1.1515,.0755;1.299,-1.5274,.1311;2.7008,-1.7002,-.5491;-1.3469,.7524,1.228;-1.2961,.4617,-1.3666;2.465,1.87,.5835;-.3238,-1.9548,.1877;-.7543,-1.6004,-.6137;-.7186,1.7925,-.1766;-.9492,2.706,-.3702;-.7652,-1.4708,.9092;.2761,1.7476,-.1547;-1.4837,-.3778,-1.8274;-2.4347,-.3971,-1.9684;-1.5964,-.0004,1.7964;-1.4207,.2714,2.7013;1.9195,1.4888,-.1102;2.102,.513,-.094; 1.5805334 1.3300736 1.1139947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.71D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847740331413 -458.861832467465 -0.014092136052 -458.861924966478 -0.000092499013 -458.861979794463 -0.000054827985 -458.861994156542 -0.000014362079 -458.861994280227 -0.000000123685 -458.861994336916 -0.000000056689 -458.861994339227 -0.000000002310 -458.861994339263 -0.000000000036 -458.861994339 9 4.573278645722e+02 -1.672322152157e+03 4.628256920339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT463.200S Fri Sep 30 02:33:57 2022 -19.14509 -19.12917 -19.12702 -19.12600 -19.11746 -19.10266 -1.03695 -1.01828 -1.01472 -1.01378 -1.00193 -0.98562 -0.56111 -0.54353 -0.54055 -0.53679 -0.52777 -0.51026 -0.44346 -0.42674 -0.40182 -0.39551 -0.38616 -0.36158 -0.34365 -0.32739 -0.32378 -0.31858 -0.31799 -0.30052 -0.00444 0.03292 0.03966 0.04099 0.05964 0.10018 0.11415 0.11753 0.12402 0.12869 0.13828 0.14601 0.15737 0.16431 0.17226 0.17989 0.19085 0.20549 0.21279 0.21389 0.22617 0.23179 0.24445 0.24839 0.26149 0.27034 0.27062 0.28026 0.28741 0.30035 0.30521 0.32532 0.34135 0.38317 0.39914 0.41676 0.46751 0.47357 0.47801 0.49360 0.49433 0.51923 0.53947 0.54866 0.55088 0.56631 0.57576 0.58842 0.59888 0.61619 0.62144 0.63907 0.66808 0.68075 0.68636 0.72217 0.73344 0.74609 0.77367 0.79278 0.79670 0.80439 0.82599 0.84018 0.85203 0.85354 0.86199 0.87360 0.87845 0.89412 0.90973 0.91202 0.92982 0.93513 0.95089 0.95830 0.96826 0.98481 1.00369 1.00766 1.03148 1.04861 1.05237 1.06756 1.06965 1.08312 1.09213 1.10116 1.10959 1.11484 1.12825 1.14380 1.16441 1.17499 1.18252 1.19653 1.20831 1.22458 1.23430 1.24776 1.28306 1.29987 1.30603 1.32589 1.32811 1.33894 1.35076 1.37153 1.40666 1.41963 1.43753 1.46519 1.48494 1.51629 1.53362 1.53700 1.55909 1.56251 1.57760 1.58705 1.59612 1.63587 1.67178 1.71267 1.74182 1.79557 1.82264 1.84626 1.84745 1.95426 2.01048 2.04056 2.07321 2.12637 2.20417 2.22858 2.23336 2.27094 2.67854 2.69291 2.70702 2.71168 2.73117 2.74051 2.77031 2.77714 2.88211 2.88396 2.89498 2.92190 3.08298 3.09180 3.11040 3.14891 3.16129 3.17113 3.19946 3.21724 3.25802 3.29049 3.29306 3.30861 3.32484 3.34779 3.35956 3.36459 3.39562 3.40521 3.41178 3.42573 3.44463 3.45693 3.46705 3.48368 3.49441 3.51108 3.52598 3.54470 3.55712 3.61321 3.75825 3.77729 3.80004 3.84048 3.85447 3.95278 3.99085 3.99848 4.01365 4.02006 4.03213 4.11774 4.13525 4.15042 4.17093 4.19812 4.21034 4.26640 4.30475 4.30713 4.33088 4.34254 4.35541 4.37710 4.62094 4.63754 4.63833 4.64705 4.65338 4.70860 4.79156 4.82552 4.84055 4.84892 4.87137 4.89002 5.06079 5.07965 5.09458 5.10193 5.11581 5.12260 5.13378 5.14644 5.16643 5.17414 5.19676 5.23619 5.25060 5.25683 5.26873 5.28710 5.29888 5.30728 5.31409 5.35547 5.37323 5.38529 5.39329 5.42464 5.43599 5.46568 5.47370 5.48575 5.50137 5.51461 5.51808 5.55949 5.58346 5.59042 5.59401 5.59551 5.61544 5.63896 5.64596 5.67843 5.72488 5.74682 5.77761 5.78488 5.79079 5.80861 5.84687 5.90372 6.91306 6.93379 6.96084 6.96932 6.97913 6.99330 7.01378 7.02584 7.05926 7.06925 7.07667 7.13404 14.34728 14.35749 14.36318 14.37493 14.37805 14.38780 14.39738 14.40874 14.42236 14.42542 14.43384 14.43719 14.44084 14.44895 14.45348 14.46928 14.48165 14.49329 14.64885 14.65526 14.66847 14.67018 14.67350 14.69057 15.03490 15.05309 15.06025 15.07490 15.07859 15.10703 49.98290 49.98687 50.00664 50.03296 50.04277 50.06376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.733872 0.490718 0.231893 0.391290 0.390092 0.228432 -0.690821 0.361906 -0.730347 0.251651 0.342009 0.493385 -0.621192 0.224239 -0.629276 0.231144 -0.711470 0.480217 -0.00000 -0.2105 3.4830 0.7938 3.5785 -34.6346 -36.6106 -37.6267 -3.5374 2.6598 4.7133 1.6561 -0.3199 -1.3361 -3.5374 2.6598 4.7133 4.3523 35.4983 27.1950 3.4786 0.7130 -16.6730 -7.0242 3.7496 -3.5460 10.8144 -547.5237 -440.9210 -274.0391 -1.6252 45.9117 -34.9071 10.5775 -18.5496 10.3328 -146.9197 -134.1328 -127.8841 39.5701 7.3332 -3.1131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8619943 RMSD=6.927e-09 Dipole=1.3984309,0.0968537,-0.1311819 Quadrupole=1.1931592,-2.5456765,1.3525173,3.4932276,1.0450879,-2.4950123 PG=C01 [X(H12O6)] 0 -0.9713538362 -1.5488653263 1.7200500117 0 -1.370075347 -0.7578921306 1.2668540112 0 -1.6320413711 -2.2459241572 1.6848533355 0 0.9664496271 1.7044308924 -0.1038350717 0 0.0396858276 0.0864612666 -1.9321357764 0 2.0900216563 -1.7798587695 1.5671900748 0 -1.8560276484 0.5843657324 0.382758626 0 -1.7367128362 0.3778093005 -0.5639106913 0 1.6546101212 0.2222503028 -0.9864897099 0 2.4770582613 0.1728367174 -1.4827689369 0 -1.2314201442 1.3176766798 0.5304018458 0 1.6699767333 -0.529201707 -0.3329759413 0 -0.8970902943 0.0442650176 -2.2020509258 0 -1.0018974966 0.6952906795 -2.901862359 0 0.3674116196 2.3396829274 0.3315634844 0 0.8657490694 2.73411236 1.0524277856 0 1.5188238564 -1.7437212988 0.7948251778 0 0.5893078816 -1.7600047255 1.1432085481