Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 6Agua-solo CONF22 water 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 scrf=(smd,Solvent=Water) 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:-.4561,.696,1.6963;-1.1703,.1562,1.2766;-.798,.9912,2.5455;-.0923,1.808,.2802;.0771,-.8359,-1.5933;2.4827,.2116,.9361;-2.2536,-.7097,.2819;-1.7448,-.5737,-.5537;1.3476,-1.9012,-.9717;2.1006,-1.7678,-1.555;-3.0204,-.1349,.1944;1.5909,-1.427,-.1455;-.6461,-.2232,-1.8486;-.3524,.6455,-1.5147;.0839,2.2108,-.5905;-.6878,2.7596,-.7589;1.9678,-.5138,1.3031;1.1065,-.1043,1.5286; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212883/Gau-7429.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212883/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #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 6Agua-solo CONF22 water 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 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 4 18 7 15 9 13 17 8 11 13 10 12 17 14 15 16 18 0.9887 0.9619 1.8368 1.7637 1.7067 0.9754 1.7707 0.9817 0.9623 0.9877 0.9624 1.7341 0.9618 0.9831 1.7534 0.9759 1.8694 0.9619 0.98 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 2 3 3 4 2 2 8 5 5 10 5 5 8 4 4 14 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 4 18 4 18 18 8 11 11 10 12 12 8 14 14 14 16 16 12 18 18 106.59 98.4166 110.5997 124.4223 122.5561 91.4873 95.5186 104.8137 104.5538 105.3889 100.5096 104.4207 98.4147 104.1798 96.6051 93.0604 104.2928 101.7651 101.1024 104.0639 102.6374 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 A34 A35 1 1 9 7 9 13 1 1 1 9 7 9 13 1 2 4 5 8 12 14 18 2 4 5 8 12 14 18 7 15 13 13 17 15 17 7 15 13 13 17 15 17 9 5 1 1 7 2 5 9 5 1 1 7 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.7291 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 166.9774 174.6047 170.5024 177.8644 169.9962 173.1446 187.8106 178.4717 180.9692 178.5474 182.1082 180.6336 175.8255 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 4 4 18 18 2 2 3 3 18 18 2 2 3 3 4 4 2 2 11 11 10 10 12 12 5 5 10 10 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 8 11 14 16 14 16 14 16 6 12 6 12 6 12 5 14 5 14 8 14 8 14 6 18 6 18 4 16 4 16 162.0719 56.469 32.8625 -72.7404 -59.5005 -165.1034 -33.4609 67.2005 -149.428 -48.7666 77.2067 177.8681 128.1487 24.8027 -103.1957 153.4584 29.5877 -73.7582 72.3261 -32.4923 177.6693 72.8509 -174.8159 -76.7607 -66.7466 31.3086 -76.2192 30.7709 32.3102 139.3003 -68.5572 -173.1078 30.1647 -74.3859 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 312 210 297.3092394356 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= 2.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00093 0.00162 0.00273 0.00307 0.00504 0.00636 0.00803 0.00960 0.01146 0.01258 0.01336 0.01513 0.01767 0.02343 0.02920 0.03648 0.03922 0.04326 0.04462 0.04815 0.05433 0.05629 0.05854 0.05921 0.06131 0.06626 0.06680 0.06987 0.07302 0.07884 0.08136 0.08298 0.08812 0.09329 0.12156 0.46074 0.47765 0.48428 0.49229 0.49759 0.51197 0.52108 0.54940 0.55035 0.55105 0.55170 0.58548 -1.35328424e-07 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 A34 A35 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 1.86484 1.82359 3.42906 3.37786 3.33553 1.85291 3.40892 1.85618 1.82387 1.86575 1.82372 3.35270 1.82356 1.86067 3.36484 1.85033 3.51626 1.82364 1.85621 1.86033 1.76561 1.86238 2.15862 2.09503 1.68123 1.65942 1.94287 1.83875 1.92252 1.77154 1.83484 1.76052 1.81901 1.71074 1.63684 1.83360 1.93083 1.90821 1.83495 1.85602 2.92905 2.90469 3.03911 2.97280 3.05863 2.96858 3.03847 3.25765 3.14108 3.16078 3.09438 3.13004 3.09389 3.17401 2.79009 0.92315 0.50466 -1.36227 -1.19638 -3.06331 -0.56000 1.36531 -2.63162 -0.70630 1.31601 -3.04186 2.78765 0.77687 -1.38528 2.88712 0.98745 -1.02334 1.32882 -0.51061 -2.99493 1.44883 -2.94574 -1.19955 -1.01660 0.72960 -1.80025 0.17095 0.20374 2.17494 -1.31495 3.11116 0.45890 -1.39817 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00026 -0.00008 0.00032 -0.00002 0.00033 -0.00004 -0.00000 -0.00001 0.00000 0.00009 -0.00000 -0.00004 0.00030 -0.00001 -0.00004 0.00000 0.00001 -0.00004 -0.00028 0.00016 0.00005 0.00003 0.00007 -0.00034 -0.00016 -0.00001 -0.00001 -0.00010 0.00005 0.00035 0.00006 -0.00010 -0.00001 0.00004 0.00045 0.00003 0.00005 0.00013 0.00016 -0.00014 -0.00012 0.00016 -0.00007 0.00012 0.00001 -0.00029 0.00002 -0.00003 -0.00008 0.00001 0.00014 0.00002 0.00012 0.00025 0.00021 0.00035 0.00014 0.00027 -0.00025 0.00019 0.00004 0.00049 -0.00012 0.00033 -0.00010 -0.00023 -0.00001 -0.00014 0.00015 0.00002 0.00001 -0.00010 -0.00026 -0.00036 0.00008 0.00006 0.00007 0.00004 -0.00023 -0.00009 -0.00028 -0.00014 -0.00015 -0.00026 0.00022 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00027 -0.00008 0.00032 -0.00002 0.00033 -0.00004 -0.00000 -0.00001 0.00000 0.00009 -0.00000 -0.00004 0.00030 -0.00001 -0.00004 0.00000 0.00001 -0.00004 -0.00028 0.00016 0.00005 0.00003 0.00007 -0.00034 -0.00016 -0.00000 -0.00001 -0.00010 0.00005 0.00035 0.00006 -0.00010 -0.00001 0.00004 0.00045 0.00003 0.00005 0.00013 0.00016 -0.00014 -0.00012 0.00016 -0.00007 0.00012 0.00002 -0.00029 0.00002 -0.00003 -0.00008 0.00001 0.00014 0.00002 0.00012 0.00025 0.00021 0.00035 0.00014 0.00027 -0.00025 0.00019 0.00004 0.00049 -0.00012 0.00033 -0.00010 -0.00023 -0.00001 -0.00014 0.00015 0.00002 0.00001 -0.00010 -0.00026 -0.00036 0.00008 0.00006 0.00007 0.00004 -0.00023 -0.00009 -0.00028 -0.00014 -0.00015 -0.00026 0.00022 0.00010 1.86483 1.82360 3.42932 3.37778 3.33585 1.85289 3.40926 1.85614 1.82387 1.86574 1.82372 3.35279 1.82356 1.86063 3.36514 1.85032 3.51623 1.82364 1.85622 1.86029 1.76532 1.86254 2.15866 2.09506 1.68130 1.65908 1.94271 1.83875 1.92251 1.77145 1.83488 1.76087 1.81907 1.71064 1.63683 1.83364 1.93128 1.90824 1.83500 1.85616 2.92922 2.90455 3.03899 2.97296 3.05856 2.96870 3.03849 3.25736 3.14109 3.16074 3.09430 3.13006 3.09404 3.17403 2.79021 0.92341 0.50488 -1.36192 -1.19623 -3.06303 -0.56026 1.36551 -2.63158 -0.70582 1.31589 -3.04153 2.78755 0.77664 -1.38529 2.88698 0.98759 -1.02332 1.32883 -0.51071 -2.99518 1.44847 -2.94566 -1.19949 -1.01653 0.72964 -1.80047 0.17086 0.20347 2.17480 -1.31510 3.11090 0.45912 -1.39807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.000709 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006380e-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 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 4 18 7 15 9 13 17 8 11 13 10 12 17 14 15 16 18 0.9868 0.965 1.8146 1.7875 1.7651 0.9805 1.8039 0.9822 0.9652 0.9873 0.9651 1.7742 0.965 0.9846 1.7806 0.9792 1.8607 0.965 0.9823 -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 2 3 3 4 2 2 8 5 5 10 5 5 8 4 4 14 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 4 18 4 18 18 8 11 11 10 12 12 8 14 14 14 16 16 12 18 18 106.5893 101.1619 106.7065 123.6797 120.0365 96.3274 95.0777 111.3184 105.3528 110.1523 101.5018 105.1284 100.8704 104.2216 98.0181 93.784 105.0574 110.6284 109.3322 105.1349 106.3422 -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 A33 A34 1 1 9 7 9 13 1 1 1 9 7 9 13 2 4 5 8 12 14 18 2 4 5 8 12 14 7 15 13 13 17 15 17 7 15 13 13 17 15 9 5 1 1 7 2 5 9 5 1 1 7 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8224 -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 = 0.0 166.4265 174.1283 170.329 175.2468 170.0872 174.0916 186.6497 179.9704 181.0991 177.2949 179.3383 177.2671 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 4 4 18 18 2 2 3 3 18 18 2 2 3 3 4 4 2 2 11 11 10 10 12 12 5 5 10 10 5 5 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 8 11 14 16 14 16 14 16 6 12 6 12 6 12 5 14 5 14 8 14 8 14 6 18 6 18 4 16 4 159.8601 52.8928 28.9151 -78.0521 -68.5473 -175.5146 -32.0858 78.2268 -150.7808 -40.4683 75.4018 -174.2856 159.7207 44.5112 -79.3708 165.4197 56.5765 -58.633 76.1357 -29.2558 -171.5967 83.0117 -168.7786 -68.729 -58.2468 41.8028 -103.1467 9.7949 11.6735 124.6151 -75.3409 178.2565 26.2933 -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) -0.0147499552 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 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:-.4561,.696,1.6963;-1.1703,.1562,1.2766;-.798,.9912,2.5455;-.0923,1.808,.2802;.0771,-.836,-1.5933;2.4827,.2116,.9361;-2.2536,-.7098,.2819;-1.7448,-.5737,-.5537;1.3476,-1.9012,-.9717;2.1006,-1.7678,-1.555;-3.0204,-.1349,.1944;1.5909,-1.427,-.1455;-.6461,-.2232,-1.8486;-.3524,.6455,-1.5147;.0839,2.2108,-.5905;-.6879,2.7596,-.7588;1.9678,-.5138,1.3031;1.1065,-.1043,1.5286; 0.000000 0.988715 0.000000 0.961882 1.563921 0.000000 1.836814 2.209771 2.509304 0.000000 3.667772 3.282789 4.608031 3.244856 0.000000 3.073923 3.669201 3.736428 3.099872 3.644454 0.000000 2.684711 1.706740 3.183694 3.318110 2.994031 4.869195 0.000000 2.887043 2.052489 3.598608 3.016302 2.113964 4.550540 0.987684 0.000000 4.137288 3.953172 5.033925 4.171179 1.770701 3.064645 3.994948 3.391166 0.000000 4.814390 4.734839 5.729622 4.578570 2.228085 3.204666 4.842790 4.149173 0.961815 0.000000 3.085741 2.163109 3.425622 3.515076 3.644443 5.563663 0.962377 1.542530 4.853807 5.652597 0.000000 3.477060 3.486147 4.335486 3.671483 2.176472 2.156461 3.934116 3.467219 0.983149 1.537093 4.801000 0.000000 3.667096 3.191565 4.561414 2.994059 0.981668 4.211065 2.712919 1.734059 2.749480 3.164849 3.133587 3.058432 0.000000 3.213070 2.949568 4.099213 2.154245 1.544493 3.772624 2.945998 2.085352 3.109813 3.441388 3.263180 3.153855 0.975920 0.000000 2.795577 3.046367 3.478449 0.975420 3.207518 3.475772 3.841142 3.331454 4.318626 4.563584 3.969281 3.962638 2.835507 1.869390 0.000000 3.215531 3.339705 3.749432 1.529689 3.769541 4.406517 3.946010 3.502832 5.090343 5.376500 3.837662 4.805916 3.175921 2.270054 0.961893 0.000000 2.737499 3.208953 3.385062 3.268215 3.473866 0.962268 4.347614 4.151469 2.735725 3.123950 5.124030 1.753439 4.104947 3.829863 3.815493 4.692501 0.000000 1.763672 2.305458 2.421065 2.579262 3.367668 1.531236 3.634714 3.561739 3.088417 3.642002 4.337366 2.187887 3.806784 3.457266 3.300887 4.080978 0.980003 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:.8943,1.555,-.644;1.1703,.712,-1.0808;1.401,2.2587,-1.0603;1.0909,1.0286,1.1047;-.6162,-1.6306,.3674;-1.8838,1.7744,.6532;1.5379,-.8806,-1.572;1.1259,-1.3191,-.7888;-2.2131,-1.1438,-.2229;-2.8131,-1.2895,.5145;2.4853,-.9698,-1.4286;-2.1013,-.1677,-.2585;.3032,-1.8242,.6517;.5514,-1.0549,1.1984;1.0994,.5615,1.961;2.0311,.3927,2.1302;-1.8193,1.5627,-.2833;-.86,1.6209,-.475; 1.5793411 1.3796996 1.1845019 -19.12851 -19.12427 -19.12397 -19.12315 -19.12136 -19.11150 -1.02966 -1.01838 -1.01369 -1.01306 -1.00142 -0.99229 -0.54627 -0.53183 -0.53145 -0.52856 -0.52626 -0.52235 -0.43124 -0.42266 -0.40291 -0.40153 -0.39472 -0.37891 -0.33015 -0.32513 -0.32378 -0.32264 -0.31869 -0.31368 0.00895 0.04804 0.05859 0.06281 0.08768 0.10523 0.11435 0.12161 0.12519 0.14742 0.15216 0.15540 0.16344 0.17067 0.17901 0.18536 0.19142 0.20025 0.21234 0.22096 0.23507 0.24527 0.25018 0.25593 0.26046 0.26786 0.27965 0.29037 0.29516 0.29716 0.33607 0.35373 0.42318 0.43325 0.44372 0.47051 0.49762 0.51644 0.52974 0.53739 0.54855 0.55851 0.57614 0.59680 0.61523 0.62693 0.65405 0.66262 0.91751 0.93394 0.94590 0.96794 0.97642 1.00005 1.01518 1.02489 1.04192 1.05617 1.06467 1.06907 1.07574 1.08445 1.08882 1.09977 1.11505 1.12356 1.20661 1.22774 1.23572 1.25200 1.28755 1.29373 1.31307 1.32904 1.35696 1.36764 1.39687 1.40624 1.42187 1.43931 1.45615 1.48027 1.49934 1.51141 1.56940 1.60685 1.62051 1.64102 1.65028 1.65994 1.67249 1.73669 1.74133 1.76855 1.80593 1.82286 2.02410 2.02858 2.03761 2.03932 2.06485 2.24083 2.28427 2.31389 2.34024 2.36102 2.40602 2.44854 2.54675 2.60041 2.62088 2.64272 2.65130 2.70271 2.71828 2.73877 2.75670 2.76544 2.79910 2.83780 3.06490 3.07823 3.08790 3.10183 3.11726 3.12686 3.13604 3.13760 3.16248 3.17091 3.18534 3.21897 3.29133 3.31015 3.32378 3.32982 3.34584 3.36367 3.68351 3.69953 3.71168 3.72327 3.74227 3.76369 3.90045 3.91269 3.91612 3.92818 3.93489 3.95208 4.99522 5.00926 5.01419 5.01648 5.04419 5.05786 5.35601 5.38498 5.41625 5.42221 5.46652 5.47838 5.64269 5.66518 5.67390 5.68492 5.69279 5.75437 49.86751 49.89280 49.89826 49.91732 49.93292 49.97632 1-A. 4.3956 4.1698 2.1393 6.4254 -26.4215 -46.2060 -47.6413 5.0913 -8.6624 -2.6246 13.6681 -6.1164 -7.5517 5.0913 -8.6624 -2.6246 37.1354 33.3837 1.2868 11.3910 -4.6449 24.2237 5.2434 7.8762 -3.4403 -4.8509 -449.1103 -494.7952 -388.7279 21.9442 -64.7362 42.8215 1.3618 10.0029 -29.5123 -165.3548 -116.3691 -143.4763 -3.7728 -41.3427 8.0663 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:-.4366,.8385,1.646;-1.1704,.2654,1.319;-.7208,1.1903,2.4985;-.1195,1.8698,.1871;.0446,-.8116,-1.6563;2.6003,-.1136,1.38;-2.2394,-.7846,.3861;-1.7838,-.6294,-.4759;1.4451,-1.8125,-1.1169;2.2213,-1.6158,-1.6554;-3.1159,-.3931,.286;1.6384,-1.4203,-.2346;-.7321,-.243,-1.8515;-.4542,.6508,-1.5641;.0583,2.2226,-.7103;-.6025,2.9131,-.8437;1.8409,-.7093,1.3852;1.0615,-.1299,1.5321; 0.000000 0.986828 0.000000 0.965004 1.564878 0.000000 1.814578 2.227063 2.483152 0.000000 3.722925 3.389567 4.675082 3.258079 0.000000 3.193786 3.790229 3.739074 3.571334 4.029669 0.000000 2.733462 1.765084 3.266298 3.402838 3.064200 4.986093 0.000000 2.910732 2.097328 3.645376 3.074973 2.183986 4.788649 0.987314 0.000000 4.266429 4.134302 5.174834 4.208025 1.803924 3.233435 4.109952 3.498092 0.000000 4.897769 4.887792 5.812535 4.585174 2.320514 3.407970 4.975683 4.290166 0.964987 0.000000 3.247271 2.299009 3.624763 3.756145 3.733163 5.826617 0.965070 1.552640 4.978485 5.809457 0.000000 3.597941 3.625653 4.455491 3.754080 2.220803 2.289077 3.978373 3.520742 0.984624 1.548106 4.891782 0.000000 3.672856 3.240837 4.580111 2.999161 0.982246 4.643792 2.751804 1.774175 2.782716 3.262831 3.205280 3.101622 0.000000 3.215677 2.995674 4.106962 2.159751 1.547936 4.310723 3.008468 2.142677 3.142508 3.507776 3.405470 3.230529 0.979152 0.000000 2.777258 3.075522 3.459669 0.980516 3.178364 4.035990 3.940207 3.403332 4.286113 4.506181 4.232062 3.999286 2.829581 1.860726 0.000000 3.245041 3.465569 3.761989 1.544126 3.866875 4.936017 4.226648 3.752325 5.157387 5.398540 4.303951 4.916458 3.315606 2.378827 0.965028 0.000000 2.766050 3.165877 3.377898 3.454073 3.533874 0.965151 4.201582 4.075425 2.762997 3.195629 5.087041 1.780597 4.161089 3.976954 4.020599 4.905152 0.000000 1.787489 2.276643 2.419336 2.683794 3.415427 1.546417 3.554990 3.518173 3.161577 3.703223 4.367173 2.262658 3.831327 3.534636 3.401382 4.203993 0.982263 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0105,1.6125,-.3199;1.2421,.886,-.9463;1.5279,2.382,-.5871;1.2053,.7743,1.2776;-.6576,-1.6741,.2053;-2.0268,2.1012,.5379;1.4104,-.6451,-1.8082;1.0458,-1.1981,-1.076;-2.3175,-1.05,-.1257;-2.8861,-1.1951,.6404;2.3369,-.9036,-1.8866;-2.1608,-.0782,-.1491;.281,-1.9241,.3508;.6002,-1.2826,1.0181;1.1765,.1605,2.0417;2.0977,.0443,2.3048;-1.7548,1.6512,-.2714;-.7741,1.705,-.2776; 1.5287895 1.3276731 1.1654585 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= 3.21D-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 1.72937569e+00 1.64052438e+00 8.41659108e-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 0.002183250 0.000377189 -0.001266672 -0.000731765 -0.000400280 0.000065751 -0.000675746 0.001029495 0.002736410 -0.000163467 -0.001828849 0.003733130 0.001288462 -0.001317012 0.000045965 0.002773513 0.002360332 -0.000697855 -0.000000062 -0.001971951 0.000845005 0.000599461 -0.000329781 -0.001216115 -0.002115137 -0.001850463 -0.000647742 0.002677135 -0.000415062 -0.002614486 -0.003315768 0.001139855 0.000050825 0.000381651 0.000559657 0.002315878 -0.001623895 -0.000826135 -0.001810093 0.000716181 0.002691012 0.000401024 0.002366574 -0.000784729 -0.002227762 -0.002301833 0.002825252 -0.001094994 0.000511435 -0.002725690 0.000801586 -0.002569991 0.001467159 0.000580147 0.003733130 0.001696570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877743072726 -458.877745691416 -0.000002618690 -458.877745700511 -0.000000009095 -458.877745719491 -0.000000018980 -458.877745720417 -0.000000000927 -458.877745720432 -0.000000000015 -458.877745720444 -0.000000000012 -458.877745720 7 4.572895953935e+02 -1.672491082668e+03 4.627477485062e+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) PT12297.700S Fri Sep 30 02:51:11 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 -0.771948 0.420355 0.346849 0.392853 0.414108 0.298251 -0.727833 0.405913 -0.769624 0.320662 0.313410 0.436924 -0.783017 0.376904 -0.695447 0.309828 -0.694896 0.406709 -0.00000 -19.13173 -19.12426 -19.12369 -19.12334 -19.12186 -19.11160 -1.02781 -1.01564 -1.01217 -1.01046 -1.00116 -0.99146 -0.54765 -0.53273 -0.53213 -0.52831 -0.52507 -0.52017 -0.42911 -0.42188 -0.40100 -0.39820 -0.39318 -0.37718 -0.33175 -0.32475 -0.32335 -0.32291 -0.31854 -0.31370 0.00903 0.04785 0.05770 0.06078 0.08683 0.10519 0.11499 0.12202 0.12256 0.14416 0.15092 0.15371 0.16070 0.16933 0.17490 0.18155 0.19004 0.19879 0.21508 0.22213 0.22847 0.24388 0.25215 0.25856 0.26288 0.26773 0.27658 0.28512 0.28744 0.29060 0.32813 0.35322 0.40416 0.40965 0.43212 0.46069 0.50045 0.51409 0.51942 0.52423 0.54488 0.56208 0.57366 0.59783 0.60703 0.62055 0.64488 0.65271 0.92324 0.93225 0.95706 0.98472 0.98746 0.99788 1.01100 1.02753 1.03630 1.04259 1.05294 1.06808 1.07572 1.07992 1.08549 1.09292 1.11180 1.11898 1.22711 1.23013 1.24789 1.25071 1.27482 1.29178 1.29994 1.32616 1.33467 1.35470 1.37651 1.38092 1.39656 1.42548 1.44235 1.45363 1.48165 1.51458 1.56522 1.60813 1.61653 1.62840 1.63856 1.65348 1.67486 1.73170 1.75622 1.76333 1.79792 1.83179 2.02166 2.02393 2.03252 2.03531 2.05454 2.23849 2.27731 2.29183 2.30613 2.33828 2.36756 2.42180 2.55339 2.56721 2.58489 2.59826 2.60035 2.68752 2.70706 2.71263 2.73654 2.74717 2.77420 2.82223 3.06062 3.08316 3.08410 3.09431 3.11135 3.11842 3.12747 3.13056 3.15124 3.15941 3.17117 3.20657 3.28631 3.30137 3.31154 3.32544 3.33401 3.36081 3.68390 3.68863 3.71089 3.71611 3.72953 3.74783 3.89278 3.90291 3.90811 3.91910 3.92500 3.93861 4.98774 5.00186 5.00524 5.01526 5.03495 5.04662 5.34315 5.37459 5.40005 5.40535 5.45727 5.46822 5.63673 5.64912 5.66150 5.67387 5.68378 5.73510 49.86323 49.87944 49.88894 49.90735 49.92654 49.95718 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 -0.735256 0.403029 0.344792 0.397155 0.411939 0.312443 -0.735427 0.403568 -0.756208 0.320814 0.320103 0.427565 -0.781943 0.381750 -0.719618 0.319285 -0.728279 0.414288 -0.00000 1.71749759e+00 1.90262919e+00 1.07330316e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3654 4.8360 2.7281 7.0630 -24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359 13.2831 -4.3046 -8.9785 2.6007 -9.3003 0.2359 31.8705 45.6664 5.3786 9.4895 1.8262 24.4067 11.1711 1.2137 2.1187 -2.3808 -455.1345 -478.5179 -411.2735 2.1039 -72.5439 32.9477 13.7085 8.4101 -13.7110 -145.3891 -101.3337 -138.4956 3.4169 -42.5238 -2.5235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8777457 1.475E-9 1.159E-5 8.9268052,-5.9312333,-2.9955719,-5.1308959,-4.4666296,4.4213769 C01 [X(H12O6)] -0.2319653 2.4188876 1.347943 0.000003297 0.000005987 0.000038986 0.000002300 -0.000019858 -0.000013009 -0.000016311 -0.000007073 0.000002756 0.000003077 0.000007736 -0.000017986 -0.000008127 0.000006284 -0.000005386 0.000001017 0.000004142 0.000010797 0.000005012 -0.000002427 0.000005974 -0.000008082 -0.000005236 0.000013656 0.000021182 -0.000008362 0.000021887 -0.000004598 0.000015748 -0.000013356 -0.000005350 -0.000012868 -0.000019071 -0.000005306 -0.000003741 -0.000002899 0.000018709 0.000007875 -0.000006842 0.000000396 0.000014896 -0.000006765 0.000010755 -0.000005680 0.000014897 -0.000015404 -0.000001305 -0.000002599 0.000007223 0.000003037 -0.000012288 -0.000009789 0.000000843 -0.000008751 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:-.4366,.8385,1.646;-1.1704,.2654,1.319;-.7208,1.1903,2.4985;-.1195,1.8698,.1871;.0446,-.8116,-1.6563;2.6003,-.1136,1.38;-2.2394,-.7846,.3861;-1.7838,-.6294,-.4759;1.4451,-1.8125,-1.1169;2.2213,-1.6158,-1.6554;-3.1159,-.3931,.286;1.6384,-1.4203,-.2346;-.7321,-.243,-1.8515;-.4542,.6508,-1.5641;.0583,2.2226,-.7103;-.6025,2.9131,-.8437;1.8409,-.7093,1.3852;1.0615,-.1299,1.5321; Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 6Agua-solo CONF22 water 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:-.4366,.8385,1.646;-1.1704,.2654,1.319;-.7208,1.1903,2.4985;-.1195,1.8698,.1871;.0446,-.8116,-1.6563;2.6003,-.1136,1.38;-2.2394,-.7846,.3861;-1.7838,-.6294,-.4759;1.4451,-1.8125,-1.1169;2.2213,-1.6158,-1.6554;-3.1159,-.3931,.286;1.6384,-1.4203,-.2346;-.7321,-.243,-1.8515;-.4542,.6508,-1.5641;.0583,2.2226,-.7103;-.6025,2.9131,-.8437;1.8409,-.7093,1.3852;1.0615,-.1299,1.5321; Optimization 6Agua-solo CONF22 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 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/water/CONF22/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 1 2 4 5 5 6 7 7 8 9 9 12 13 14 15 17 2 3 4 18 7 15 9 13 17 8 11 13 10 12 17 14 15 16 18 0.9868 0.965 1.8146 1.7875 1.7651 0.9805 1.8039 0.9822 0.9652 0.9873 0.9651 1.7742 0.965 0.9846 1.7806 0.9792 1.8607 0.965 0.9823 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 2 3 3 4 2 2 8 5 5 10 5 5 8 4 4 14 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 4 18 4 18 18 8 11 11 10 12 12 8 14 14 14 16 16 12 18 18 106.5893 101.1619 106.7065 123.6797 120.0365 96.3274 95.0777 111.3184 105.3528 110.1523 101.5018 105.1284 100.8704 104.2216 98.0181 93.784 105.0574 110.6284 109.3322 105.1349 106.3422 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 A34 A35 1 1 9 7 9 13 1 1 1 9 7 9 13 1 2 4 5 8 12 14 18 2 4 5 8 12 14 18 7 15 13 13 17 15 17 7 15 13 13 17 15 17 9 5 1 1 7 2 5 9 5 1 1 7 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.8224 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 166.4265 174.1283 170.329 175.2468 170.0872 174.0916 186.6497 179.9704 181.0991 177.2949 179.3383 177.2671 181.8574 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 4 4 18 18 2 2 3 3 18 18 2 2 3 3 4 4 2 2 11 11 10 10 12 12 5 5 10 10 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 8 11 14 16 14 16 14 16 6 12 6 12 6 12 5 14 5 14 8 14 8 14 6 18 6 18 4 16 4 16 159.8601 52.8928 28.9151 -78.0521 -68.5473 -175.5146 -32.0858 78.2268 -150.7808 -40.4683 75.4018 -174.2856 159.7207 44.5112 -79.3708 165.4197 56.5765 -58.633 76.1357 -29.2558 -171.5967 83.0117 -168.7786 -68.729 -58.2468 41.8028 -103.1467 9.7949 11.6735 124.6151 -75.3409 178.2565 26.2933 -80.1093 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. 0.00004 0.00073 0.00108 0.00129 0.00166 0.00205 0.00308 0.00377 0.00469 0.00499 0.00609 0.00700 0.00854 0.00931 0.00943 0.01102 0.01140 0.01240 0.01264 0.01294 0.01400 0.01430 0.01547 0.01640 0.01667 0.01788 0.01847 0.01912 0.02012 0.02252 0.04406 0.05220 0.05548 0.06118 0.06302 0.06845 0.41985 0.42453 0.43862 0.44472 0.45302 0.46183 0.46700 0.52633 0.52681 0.52691 0.52720 0.52787 Angle between quadratic step and forces= 80.73 degrees. 1 2 3 0.01744238 0.00019559 0.00000001 0.00013974 0.00003638 0.00003638 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 A34 A35 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 1.86484 1.82359 3.42906 3.37786 3.33553 1.85291 3.40892 1.85618 1.82387 1.86575 1.82372 3.35270 1.82356 1.86067 3.36484 1.85033 3.51626 1.82364 1.85621 1.86033 1.76561 1.86238 2.15862 2.09503 1.68123 1.65942 1.94287 1.83875 1.92252 1.77154 1.83484 1.76052 1.81901 1.71074 1.63684 1.83360 1.93083 1.90821 1.83495 1.85602 2.92905 2.90469 3.03911 2.97280 3.05863 2.96858 3.03847 3.25765 3.14108 3.16078 3.09438 3.13004 3.09389 3.17401 2.79009 0.92315 0.50466 -1.36227 -1.19638 -3.06331 -0.56000 1.36531 -2.63162 -0.70630 1.31601 -3.04186 2.78765 0.77687 -1.38528 2.88712 0.98745 -1.02334 1.32882 -0.51061 -2.99493 1.44883 -2.94574 -1.19955 -1.01660 0.72960 -1.80025 0.17095 0.20374 2.17494 -1.31495 3.11116 0.45890 -1.39817 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00004 0.00272 -0.00147 0.00129 -0.00023 0.00108 -0.00007 -0.00003 -0.00008 0.00002 0.00084 -0.00001 -0.00001 0.00004 0.00002 -0.00054 0.00001 0.00002 0.00038 0.00135 0.00993 0.00465 0.00596 -0.02152 0.00099 0.00134 -0.00017 -0.00218 -0.00406 0.00030 -0.00139 -0.00006 0.00001 0.00162 -0.00001 -0.00062 -0.00071 -0.00003 0.00159 0.00151 -0.00085 -0.00192 0.00077 -0.00070 0.00065 0.00238 0.00221 0.00037 -0.00163 0.00000 0.00075 0.00054 -0.00292 0.00284 0.00254 -0.00291 -0.00320 0.01818 0.01789 0.00453 0.00431 0.00009 -0.00013 0.01117 0.01094 -0.03192 -0.03118 -0.01806 -0.01732 -0.02879 -0.02805 0.00215 0.00235 0.00408 0.00428 -0.01910 -0.01974 -0.02154 -0.02219 0.03287 0.03280 0.02877 0.02871 -0.00210 -0.00280 -0.00345 -0.00415 -0.00014 -0.00004 0.00271 -0.00148 0.00129 -0.00024 0.00109 -0.00006 -0.00003 -0.00007 0.00002 0.00085 -0.00001 -0.00001 0.00005 0.00002 -0.00054 0.00001 0.00001 0.00032 0.00142 0.00986 0.00462 0.00594 -0.02153 0.00097 0.00136 -0.00016 -0.00216 -0.00413 0.00032 -0.00142 -0.00008 0.00003 0.00159 -0.00000 -0.00059 -0.00066 -0.00001 0.00146 0.00146 -0.00088 -0.00200 0.00075 -0.00081 0.00066 0.00225 0.00223 0.00038 -0.00163 -0.00003 0.00075 0.00048 -0.00291 0.00283 0.00253 -0.00292 -0.00322 0.01821 0.01791 0.00453 0.00432 0.00007 -0.00014 0.01112 0.01092 -0.03200 -0.03126 -0.01806 -0.01732 -0.02874 -0.02800 0.00212 0.00234 0.00406 0.00429 -0.01909 -0.01974 -0.02153 -0.02218 0.03287 0.03278 0.02878 0.02869 -0.00209 -0.00278 -0.00346 -0.00416 1.86469 1.82355 3.43177 3.37638 3.33681 1.85267 3.41001 1.85611 1.82384 1.86568 1.82374 3.35355 1.82355 1.86066 3.36489 1.85035 3.51572 1.82365 1.85622 1.86065 1.76703 1.87224 2.16324 2.10097 1.65970 1.66038 1.94423 1.83859 1.92036 1.76741 1.83516 1.75910 1.81894 1.71077 1.63843 1.83359 1.93024 1.90755 1.83494 1.85748 2.93051 2.90380 3.03711 2.97355 3.05783 2.96924 3.04072 3.25988 3.14146 3.15915 3.09435 3.13080 3.09438 3.17110 2.79292 0.92569 0.50174 -1.36549 -1.17817 -3.04540 -0.55548 1.36963 -2.63155 -0.70644 1.32713 -3.03094 2.75565 0.74560 -1.40334 2.86980 0.95871 -1.05133 1.33094 -0.50827 -2.99087 1.45311 -2.96483 -1.21929 -1.03813 0.70742 -1.76738 0.20373 0.23252 2.20363 -1.31703 3.10838 0.45544 -1.40233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.078794 0.017450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.667578e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.5821387461 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) -0.0140935865 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986828 0.000000 0.965004 1.564878 0.000000 1.814578 2.227063 2.483152 0.000000 3.722925 3.389567 4.675082 3.258079 0.000000 3.193786 3.790229 3.739074 3.571334 4.029669 0.000000 2.733462 1.765084 3.266298 3.402838 3.064200 4.986093 0.000000 2.910732 2.097328 3.645376 3.074973 2.183986 4.788649 0.987314 0.000000 4.266429 4.134302 5.174834 4.208025 1.803924 3.233435 4.109952 3.498092 0.000000 4.897769 4.887792 5.812535 4.585174 2.320514 3.407970 4.975683 4.290166 0.964987 0.000000 3.247271 2.299009 3.624763 3.756145 3.733163 5.826617 0.965070 1.552640 4.978485 5.809457 0.000000 3.597941 3.625653 4.455491 3.754080 2.220803 2.289077 3.978373 3.520742 0.984624 1.548106 4.891782 0.000000 3.672856 3.240837 4.580111 2.999161 0.982246 4.643792 2.751804 1.774175 2.782716 3.262831 3.205280 3.101622 0.000000 3.215677 2.995674 4.106962 2.159751 1.547936 4.310723 3.008468 2.142677 3.142508 3.507776 3.405470 3.230529 0.979152 0.000000 2.777258 3.075522 3.459669 0.980516 3.178364 4.035990 3.940207 3.403332 4.286113 4.506181 4.232062 3.999286 2.829581 1.860726 0.000000 3.245041 3.465569 3.761989 1.544126 3.866875 4.936017 4.226648 3.752325 5.157387 5.398540 4.303951 4.916458 3.315606 2.378827 0.965028 0.000000 2.766050 3.165877 3.377898 3.454073 3.533874 0.965151 4.201582 4.075425 2.762997 3.195629 5.087041 1.780597 4.161089 3.976954 4.020599 4.905152 0.000000 1.787489 2.276643 2.419336 2.683794 3.415427 1.546417 3.554990 3.518173 3.161577 3.703223 4.367173 2.262658 3.831327 3.534636 3.401382 4.203993 0.982263 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0105,1.6125,-.3199;1.2421,.886,-.9463;1.5279,2.382,-.5871;1.2053,.7743,1.2776;-.6576,-1.6741,.2053;-2.0268,2.1012,.5379;1.4104,-.6451,-1.8082;1.0458,-1.1981,-1.076;-2.3175,-1.05,-.1257;-2.8861,-1.1951,.6404;2.3369,-.9036,-1.8866;-2.1608,-.0782,-.1491;.281,-1.9241,.3508;.6002,-1.2826,1.0181;1.1765,.1605,2.0417;2.0977,.0443,2.3048;-1.7548,1.6512,-.2714;-.7741,1.705,-.2776; 1.5287895 1.3276731 1.1654585 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= 3.21D-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 -458.877745720445 -458.877745720 1 4.572895956674e+02 -1.672491082765e+03 4.627477483293e+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 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 2.51D+01 1.25D+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= 1.00D+00 1.33D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D-02 1.53D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.65D-05 6.84D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.55D-08 3.21D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.52D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.71D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.053 0.969 65.235 -0.737 -0.153 62.852 61.073 0.986 60.116 -1.248 -0.134 58.374 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1484.900S Fri Sep 30 02:54:36 2022 -19.13173 -19.12426 -19.12369 -19.12334 -19.12186 -19.11160 -1.02781 -1.01564 -1.01217 -1.01046 -1.00116 -0.99146 -0.54765 -0.53273 -0.53213 -0.52831 -0.52507 -0.52017 -0.42911 -0.42188 -0.40100 -0.39820 -0.39318 -0.37718 -0.33175 -0.32475 -0.32335 -0.32291 -0.31854 -0.31370 0.00903 0.04785 0.05770 0.06078 0.08683 0.10519 0.11499 0.12202 0.12256 0.14416 0.15092 0.15371 0.16070 0.16933 0.17490 0.18155 0.19004 0.19879 0.21508 0.22213 0.22847 0.24388 0.25215 0.25856 0.26288 0.26773 0.27658 0.28512 0.28744 0.29060 0.32813 0.35322 0.40416 0.40965 0.43212 0.46069 0.50045 0.51409 0.51942 0.52423 0.54488 0.56208 0.57366 0.59783 0.60703 0.62055 0.64488 0.65271 0.92324 0.93225 0.95706 0.98472 0.98746 0.99788 1.01100 1.02753 1.03630 1.04259 1.05294 1.06808 1.07572 1.07992 1.08549 1.09292 1.11180 1.11898 1.22711 1.23013 1.24789 1.25071 1.27482 1.29178 1.29994 1.32616 1.33467 1.35470 1.37651 1.38092 1.39656 1.42548 1.44235 1.45363 1.48165 1.51458 1.56522 1.60813 1.61653 1.62840 1.63856 1.65348 1.67486 1.73170 1.75622 1.76333 1.79792 1.83179 2.02166 2.02393 2.03252 2.03531 2.05454 2.23849 2.27731 2.29183 2.30613 2.33828 2.36756 2.42180 2.55339 2.56721 2.58489 2.59826 2.60035 2.68752 2.70706 2.71263 2.73654 2.74717 2.77420 2.82223 3.06062 3.08316 3.08410 3.09431 3.11135 3.11842 3.12747 3.13056 3.15124 3.15941 3.17117 3.20657 3.28631 3.30137 3.31154 3.32544 3.33401 3.36081 3.68390 3.68863 3.71089 3.71611 3.72953 3.74783 3.89278 3.90291 3.90811 3.91910 3.92500 3.93861 4.98774 5.00186 5.00524 5.01526 5.03495 5.04662 5.34315 5.37459 5.40005 5.40535 5.45727 5.46822 5.63673 5.64912 5.66150 5.67387 5.68378 5.73510 49.86323 49.87944 49.88894 49.90735 49.92654 49.95718 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 -0.735256 0.403029 0.344792 0.397155 0.411939 0.312443 -0.735427 0.403568 -0.756208 0.320814 0.320103 0.427565 -0.781943 0.381750 -0.719617 0.319285 -0.728279 0.414288 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.012565 -0.011756 -0.007829 0.011746 -0.003177 -0.001549 0.00000 1.71749751e+00 1.90262922e+00 1.07330312e+00 6.50528594e+01 9.68834269e-01 6.52346768e+01 -7.36881287e-01 -1.53389535e-01 6.28522445e+01 -18.1421 -7.2403 0.0003 0.0005 0.0014 5.5618 22.4748 44.5129 46.9738 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 7.3101 44.4225 46.4326 63.8795 87.0033 183.1986 191.6628 199.2284 201.9548 217.7004 224.8321 232.5133 238.5404 246.8388 257.7263 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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 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 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:-.4366,.8385,1.646;-1.1704,.2654,1.319;-.7208,1.1903,2.4985;-.1195,1.8698,.1871;.0446,-.8116,-1.6563;2.6003,-.1136,1.38;-2.2394,-.7846,.3861;-1.7838,-.6294,-.4759;1.4451,-1.8125,-1.1169;2.2213,-1.6158,-1.6554;-3.1159,-.3931,.286;1.6384,-1.4203,-.2346;-.7321,-.243,-1.8515;-.4542,.6508,-1.5641;.0583,2.2226,-.7103;-.6025,2.9131,-.8437;1.8409,-.7093,1.3852;1.0615,-.1299,1.5321; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF22 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 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 30 293.5821387461 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) -0.0140935865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986828 0.000000 0.965004 1.564878 0.000000 1.814578 2.227063 2.483152 0.000000 3.722925 3.389567 4.675082 3.258079 0.000000 3.193786 3.790229 3.739074 3.571334 4.029669 0.000000 2.733462 1.765084 3.266298 3.402838 3.064200 4.986093 0.000000 2.910732 2.097328 3.645376 3.074973 2.183986 4.788649 0.987314 0.000000 4.266429 4.134302 5.174834 4.208025 1.803924 3.233435 4.109952 3.498092 0.000000 4.897769 4.887792 5.812535 4.585174 2.320514 3.407970 4.975683 4.290166 0.964987 0.000000 3.247271 2.299009 3.624763 3.756145 3.733163 5.826617 0.965070 1.552640 4.978485 5.809457 0.000000 3.597941 3.625653 4.455491 3.754080 2.220803 2.289077 3.978373 3.520742 0.984624 1.548106 4.891782 0.000000 3.672856 3.240837 4.580111 2.999161 0.982246 4.643792 2.751804 1.774175 2.782716 3.262831 3.205280 3.101622 0.000000 3.215677 2.995674 4.106962 2.159751 1.547936 4.310723 3.008468 2.142677 3.142508 3.507776 3.405470 3.230529 0.979152 0.000000 2.777258 3.075522 3.459669 0.980516 3.178364 4.035990 3.940207 3.403332 4.286113 4.506181 4.232062 3.999286 2.829581 1.860726 0.000000 3.245041 3.465569 3.761989 1.544126 3.866875 4.936017 4.226648 3.752325 5.157387 5.398540 4.303951 4.916458 3.315606 2.378827 0.965028 0.000000 2.766050 3.165877 3.377898 3.454073 3.533874 0.965151 4.201582 4.075425 2.762997 3.195629 5.087041 1.780597 4.161089 3.976954 4.020599 4.905152 0.000000 1.787489 2.276643 2.419336 2.683794 3.415427 1.546417 3.554990 3.518173 3.161577 3.703223 4.367173 2.262658 3.831327 3.534636 3.401382 4.203993 0.982263 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0105,1.6125,-.3199;1.2421,.886,-.9463;1.5279,2.382,-.5871;1.2053,.7743,1.2776;-.6576,-1.6741,.2053;-2.0268,2.1012,.5379;1.4104,-.6451,-1.8082;1.0458,-1.1981,-1.076;-2.3175,-1.05,-.1257;-2.8861,-1.1951,.6404;2.3369,-.9036,-1.8866;-2.1608,-.0782,-.1491;.281,-1.9241,.3508;.6002,-1.2826,1.0181;1.1765,.1605,2.0417;2.0977,.0443,2.3048;-1.7548,1.6512,-.2714;-.7741,1.705,-.2776; 1.5287895 1.3276731 1.1654585 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= 3.21D-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 -458.877745720446 -458.877745720 1 4.572895953179e+02 -1.672491082688e+03 4.627477486013e+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. PT50S Fri Sep 30 02:54:43 2022 -19.13173 -19.12426 -19.12369 -19.12334 -19.12186 -19.11160 -1.02781 -1.01564 -1.01217 -1.01046 -1.00116 -0.99146 -0.54765 -0.53273 -0.53213 -0.52831 -0.52507 -0.52017 -0.42911 -0.42188 -0.40100 -0.39820 -0.39318 -0.37718 -0.33175 -0.32475 -0.32335 -0.32291 -0.31854 -0.31370 0.00903 0.04785 0.05770 0.06078 0.08683 0.10519 0.11499 0.12202 0.12256 0.14416 0.15092 0.15371 0.16070 0.16933 0.17490 0.18155 0.19004 0.19879 0.21508 0.22213 0.22847 0.24388 0.25215 0.25856 0.26288 0.26773 0.27658 0.28512 0.28744 0.29060 0.32813 0.35322 0.40416 0.40965 0.43212 0.46069 0.50045 0.51409 0.51942 0.52423 0.54488 0.56208 0.57366 0.59783 0.60703 0.62055 0.64488 0.65271 0.92324 0.93225 0.95706 0.98472 0.98746 0.99788 1.01100 1.02753 1.03630 1.04259 1.05294 1.06808 1.07572 1.07992 1.08549 1.09292 1.11180 1.11898 1.22711 1.23013 1.24789 1.25071 1.27482 1.29178 1.29994 1.32616 1.33467 1.35470 1.37651 1.38092 1.39656 1.42548 1.44235 1.45363 1.48165 1.51458 1.56522 1.60813 1.61653 1.62840 1.63856 1.65348 1.67486 1.73170 1.75622 1.76333 1.79792 1.83179 2.02166 2.02393 2.03252 2.03531 2.05454 2.23849 2.27731 2.29183 2.30613 2.33828 2.36756 2.42180 2.55339 2.56721 2.58489 2.59826 2.60035 2.68752 2.70706 2.71263 2.73654 2.74717 2.77420 2.82223 3.06062 3.08316 3.08410 3.09431 3.11135 3.11842 3.12747 3.13056 3.15124 3.15941 3.17117 3.20657 3.28631 3.30137 3.31154 3.32544 3.33401 3.36081 3.68390 3.68863 3.71089 3.71611 3.72953 3.74783 3.89278 3.90291 3.90811 3.91910 3.92500 3.93861 4.98774 5.00186 5.00524 5.01526 5.03495 5.04662 5.34315 5.37459 5.40005 5.40535 5.45727 5.46822 5.63673 5.64912 5.66150 5.67387 5.68378 5.73510 49.86323 49.87944 49.88894 49.90735 49.92654 49.95718 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 -0.735256 0.403029 0.344792 0.397155 0.411939 0.312443 -0.735427 0.403568 -0.756208 0.320814 0.320103 0.427565 -0.781943 0.381750 -0.719618 0.319285 -0.728279 0.414288 -0.00000 4.3654 4.8360 2.7281 7.0630 -24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359 13.2831 -4.3046 -8.9785 2.6007 -9.3003 0.2359 31.8705 45.6664 5.3786 9.4895 1.8262 24.4067 11.1711 1.2137 2.1187 -2.3808 -455.1344 -478.5179 -411.2735 2.1039 -72.5439 32.9477 13.7085 8.4101 -13.7110 -145.3891 -101.3337 -138.4956 3.4169 -42.5238 -2.5235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8777457 RMSD=9.179e-10 Dipole=-0.2319653,2.4188876,1.3479429 Quadrupole=8.9268051,-5.9312333,-2.9955718,-5.1308957,-4.4666293,4.4213772 PG=C01 [X(H12O6)] 0 -0.4366313841 0.8384995573 1.6460159935 0 -1.1704314634 0.2654063481 1.3190118929 0 -0.7207582536 1.1902980106 2.4985082012 0 -0.1195025069 1.8697816949 0.1870508869 0 0.0446324904 -0.8116402075 -1.6563463841 0 2.6003052259 -0.1136213375 1.3800229567 0 -2.2394353559 -0.7845671077 0.3861090586 0 -1.7838167023 -0.6294107186 -0.4759385611 0 1.4451393031 -1.8124909348 -1.1168826731 0 2.2213400202 -1.6158344471 -1.6554347218 0 -3.1158517899 -0.3931202149 0.2859938671 0 1.6384379515 -1.420344676 -0.2346463387 0 -0.7321152375 -0.2429871886 -1.8515466598 0 -0.4541867331 0.6508173797 -1.5641311923 0 0.0583430007 2.2226385051 -0.7103205024 0 -0.6025411631 2.9130816679 -0.8437371933 0 1.8409337184 -0.7093097147 1.3852148794 0 1.0614742135 -0.1299151254 1.5321371661 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 scrf=(smd,Solvent=Water) 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:-.4366,.8385,1.646;-1.1704,.2654,1.319;-.7208,1.1903,2.4985;-.1195,1.8698,.1871;.0446,-.8116,-1.6563;2.6003,-.1136,1.38;-2.2394,-.7846,.3861;-1.7838,-.6294,-.4759;1.4451,-1.8125,-1.1169;2.2213,-1.6158,-1.6554;-3.1159,-.3931,.286;1.6384,-1.4203,-.2346;-.7321,-.243,-1.8515;-.4542,.6508,-1.5641;.0583,2.2226,-.7103;-.6025,2.9131,-.8437;1.8409,-.7093,1.3852;1.0615,-.1299,1.5321; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF22 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 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 30 293.5821387461 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) -0.0140935865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986828 0.000000 0.965004 1.564878 0.000000 1.814578 2.227063 2.483152 0.000000 3.722925 3.389567 4.675082 3.258079 0.000000 3.193786 3.790229 3.739074 3.571334 4.029669 0.000000 2.733462 1.765084 3.266298 3.402838 3.064200 4.986093 0.000000 2.910732 2.097328 3.645376 3.074973 2.183986 4.788649 0.987314 0.000000 4.266429 4.134302 5.174834 4.208025 1.803924 3.233435 4.109952 3.498092 0.000000 4.897769 4.887792 5.812535 4.585174 2.320514 3.407970 4.975683 4.290166 0.964987 0.000000 3.247271 2.299009 3.624763 3.756145 3.733163 5.826617 0.965070 1.552640 4.978485 5.809457 0.000000 3.597941 3.625653 4.455491 3.754080 2.220803 2.289077 3.978373 3.520742 0.984624 1.548106 4.891782 0.000000 3.672856 3.240837 4.580111 2.999161 0.982246 4.643792 2.751804 1.774175 2.782716 3.262831 3.205280 3.101622 0.000000 3.215677 2.995674 4.106962 2.159751 1.547936 4.310723 3.008468 2.142677 3.142508 3.507776 3.405470 3.230529 0.979152 0.000000 2.777258 3.075522 3.459669 0.980516 3.178364 4.035990 3.940207 3.403332 4.286113 4.506181 4.232062 3.999286 2.829581 1.860726 0.000000 3.245041 3.465569 3.761989 1.544126 3.866875 4.936017 4.226648 3.752325 5.157387 5.398540 4.303951 4.916458 3.315606 2.378827 0.965028 0.000000 2.766050 3.165877 3.377898 3.454073 3.533874 0.965151 4.201582 4.075425 2.762997 3.195629 5.087041 1.780597 4.161089 3.976954 4.020599 4.905152 0.000000 1.787489 2.276643 2.419336 2.683794 3.415427 1.546417 3.554990 3.518173 3.161577 3.703223 4.367173 2.262658 3.831327 3.534636 3.401382 4.203993 0.982263 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0105,1.6125,-.3199;1.2421,.886,-.9463;1.5279,2.382,-.5871;1.2053,.7743,1.2776;-.6576,-1.6741,.2053;-2.0268,2.1012,.5379;1.4104,-.6451,-1.8082;1.0458,-1.1981,-1.076;-2.3175,-1.05,-.1257;-2.8861,-1.1951,.6404;2.3369,-.9036,-1.8866;-2.1608,-.0782,-.1491;.281,-1.9241,.3508;.6002,-1.2826,1.0181;1.1765,.1605,2.0417;2.0977,.0443,2.3048;-1.7548,1.6512,-.2714;-.7741,1.705,-.2776; 1.5287895 1.3276731 1.1654585 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= 3.21D-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 -458.877745720446 -458.877745720 1 4.572895953179e+02 -1.672491082688e+03 4.627477486013e+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 7.8699 157.54 0.0548 0.000 30 31 0.68625 -458.588532406 2 Singlet-A 7.9677 155.61 0.0354 0.000 29 31 0.65997 29 32 0.16760 3 Singlet-A 8.0463 154.09 0.0016 0.000 26 31 0.12007 26 32 0.11069 27 31 -0.35171 28 31 0.55782 29 31 -0.10747 4 Singlet-A 8.0713 153.61 0.0886 0.000 26 31 -0.16395 27 31 0.53361 28 31 0.38632 28 34 0.10000 5 Singlet-A 8.1277 152.55 0.1266 0.000 26 31 0.63887 27 31 0.21645 6 Singlet-A 8.2713 149.90 0.1354 0.000 25 31 0.67790 7 Singlet-A 8.9979 137.79 0.0242 0.000 29 31 -0.18958 29 32 0.60722 29 33 0.12688 30 32 0.18171 8 Singlet-A 9.0139 137.55 0.0023 0.000 27 34 -0.10764 29 32 -0.17292 30 32 0.64586 9 Singlet-A 9.1325 135.76 0.0445 0.000 26 34 0.10110 27 31 0.15624 27 32 0.43725 27 34 -0.12144 28 32 0.13083 28 34 -0.25177 30 33 0.16992 30 34 -0.30822 10 Singlet-A 9.1839 135.00 0.0360 0.000 26 32 0.52947 26 33 -0.10593 27 32 -0.15112 27 34 0.10301 28 32 0.13578 29 32 0.13295 29 33 -0.24489 29 35 0.12444 11 Singlet-A 9.1855 134.98 0.0023 0.000 26 31 -0.10237 27 33 0.10643 27 34 -0.25136 28 32 0.48156 30 32 -0.15943 30 33 -0.29335 12 Singlet-A 9.2463 134.09 0.0555 0.000 26 32 -0.11802 27 32 -0.18341 28 32 0.24039 30 33 0.57949 13 Singlet-A 9.3529 132.56 0.0019 0.000 25 32 0.21212 27 32 0.22325 28 32 0.22559 28 33 0.19904 29 33 0.15089 30 34 0.47488 14 Singlet-A 9.3812 132.16 0.0030 0.000 25 32 0.21285 26 32 0.19258 27 32 -0.25171 28 33 0.13215 29 33 0.41589 30 34 -0.29917 15 Singlet-A 9.4252 131.55 0.0167 0.000 25 32 0.39496 25 33 0.14560 25 34 0.12289 25 35 0.10420 26 32 -0.22610 26 33 -0.11625 28 33 0.14762 28 34 0.11614 29 33 -0.34555 30 34 -0.15326 16 Singlet-A 9.4629 131.02 0.0042 0.000 24 31 0.35846 25 32 0.10688 26 33 0.30585 27 34 -0.22248 28 32 -0.20042 28 33 0.12041 28 34 -0.23038 29 33 -0.21453 17 Singlet-A 9.5107 130.36 0.0255 0.000 24 31 0.15545 26 33 0.33686 27 32 0.19634 27 33 0.15263 27 34 0.26252 28 32 0.14579 28 33 0.16547 28 34 0.31344 30 34 -0.18677 18 Singlet-A 9.5313 130.08 0.0597 0.000 24 31 0.21934 25 32 0.33341 27 33 0.37200 28 33 -0.37151 19 Singlet-A 9.5929 129.25 0.0018 0.000 25 33 -0.28242 26 32 -0.16153 26 34 0.18021 27 32 -0.12324 27 33 -0.31418 27 34 0.31953 28 32 0.16664 28 33 -0.22481 28 34 -0.14655 20 Singlet-A 9.6089 129.03 0.0332 0.000 24 31 0.25912 25 32 -0.12595 25 34 -0.11524 26 32 -0.10861 26 33 -0.31044 27 32 -0.14784 27 33 0.21714 27 34 0.20924 28 33 0.31965 28 34 -0.21207 PT1442.600S Fri Sep 30 02:58:02 2022 -19.13173 -19.12426 -19.12369 -19.12334 -19.12186 -19.11160 -1.02781 -1.01564 -1.01217 -1.01046 -1.00116 -0.99146 -0.54765 -0.53273 -0.53213 -0.52831 -0.52507 -0.52017 -0.42911 -0.42188 -0.40100 -0.39820 -0.39318 -0.37718 -0.33175 -0.32475 -0.32335 -0.32291 -0.31854 -0.31370 0.00903 0.04785 0.05770 0.06078 0.08683 0.10519 0.11499 0.12202 0.12256 0.14416 0.15092 0.15371 0.16070 0.16933 0.17490 0.18155 0.19004 0.19879 0.21508 0.22213 0.22847 0.24388 0.25215 0.25856 0.26288 0.26773 0.27658 0.28512 0.28744 0.29060 0.32813 0.35322 0.40416 0.40965 0.43212 0.46069 0.50045 0.51409 0.51942 0.52423 0.54488 0.56208 0.57366 0.59783 0.60703 0.62055 0.64488 0.65271 0.92324 0.93225 0.95706 0.98472 0.98746 0.99788 1.01100 1.02753 1.03630 1.04259 1.05294 1.06808 1.07572 1.07992 1.08549 1.09292 1.11180 1.11898 1.22711 1.23013 1.24789 1.25071 1.27482 1.29178 1.29994 1.32616 1.33467 1.35470 1.37651 1.38092 1.39656 1.42548 1.44235 1.45363 1.48165 1.51458 1.56522 1.60813 1.61653 1.62840 1.63856 1.65348 1.67486 1.73170 1.75622 1.76333 1.79792 1.83179 2.02166 2.02393 2.03252 2.03531 2.05454 2.23849 2.27731 2.29183 2.30613 2.33828 2.36756 2.42180 2.55339 2.56721 2.58489 2.59826 2.60035 2.68752 2.70706 2.71263 2.73654 2.74717 2.77420 2.82223 3.06062 3.08316 3.08410 3.09431 3.11135 3.11842 3.12747 3.13056 3.15124 3.15941 3.17117 3.20657 3.28631 3.30137 3.31154 3.32544 3.33401 3.36081 3.68390 3.68863 3.71089 3.71611 3.72953 3.74783 3.89278 3.90291 3.90811 3.91910 3.92500 3.93861 4.98774 5.00186 5.00524 5.01526 5.03495 5.04662 5.34315 5.37459 5.40005 5.40535 5.45727 5.46822 5.63673 5.64912 5.66150 5.67387 5.68378 5.73510 49.86323 49.87944 49.88894 49.90735 49.92654 49.95718 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 -0.735256 0.403029 0.344792 0.397155 0.411939 0.312443 -0.735427 0.403568 -0.756208 0.320814 0.320103 0.427565 -0.781943 0.381750 -0.719618 0.319285 -0.728279 0.414288 -0.00000 4.3654 4.8360 2.7281 7.0630 -24.4987 -42.0863 -46.7603 2.6007 -9.3003 0.2359 13.2831 -4.3046 -8.9785 2.6007 -9.3003 0.2359 31.8705 45.6664 5.3786 9.4895 1.8262 24.4067 11.1711 1.2137 2.1187 -2.3808 -455.1344 -478.5179 -411.2735 2.1039 -72.5439 32.9477 13.7085 8.4101 -13.7110 -145.3891 -101.3337 -138.4956 3.4169 -42.5238 -2.5235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8777457 RMSD=9.179e-10 PG=C01 [X(H12O6)] 0 -0.4366313841 0.8384995573 1.6460159935 0 -1.1704314634 0.2654063481 1.3190118929 0 -0.7207582536 1.1902980106 2.4985082012 0 -0.1195025069 1.8697816949 0.1870508869 0 0.0446324904 -0.8116402075 -1.6563463841 0 2.6003052259 -0.1136213375 1.3800229567 0 -2.2394353559 -0.7845671077 0.3861090586 0 -1.7838167023 -0.6294107186 -0.4759385611 0 1.4451393031 -1.8124909348 -1.1168826731 0 2.2213400202 -1.6158344471 -1.6554347218 0 -3.1158517899 -0.3931202149 0.2859938671 0 1.6384379515 -1.420344676 -0.2346463387 0 -0.7321152375 -0.2429871886 -1.8515466598 0 -0.4541867331 0.6508173797 -1.5641311923 0 0.0583430007 2.2226385051 -0.7103205024 0 -0.6025411631 2.9130816679 -0.8437371933 0 1.8409337184 -0.7093097147 1.3852148794 0 1.0614742135 -0.1299151254 1.5321371661 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 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 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:-.4366,.8385,1.646;-1.1704,.2654,1.319;-.7208,1.1903,2.4985;-.1195,1.8698,.1871;.0446,-.8116,-1.6563;2.6003,-.1136,1.38;-2.2394,-.7846,.3861;-1.7838,-.6294,-.4759;1.4451,-1.8125,-1.1169;2.2213,-1.6158,-1.6554;-3.1159,-.3931,.286;1.6384,-1.4203,-.2346;-.7321,-.243,-1.8515;-.4542,.6508,-1.5641;.0583,2.2226,-.7103;-.6025,2.9131,-.8437;1.8409,-.7093,1.3852;1.0615,-.1299,1.5321; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #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 6Agua-solo CONF22 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 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 30 293.5821387461 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) -0.0140935865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986828 0.000000 0.965004 1.564878 0.000000 1.814578 2.227063 2.483152 0.000000 3.722925 3.389567 4.675082 3.258079 0.000000 3.193786 3.790229 3.739074 3.571334 4.029669 0.000000 2.733462 1.765084 3.266298 3.402838 3.064200 4.986093 0.000000 2.910732 2.097328 3.645376 3.074973 2.183986 4.788649 0.987314 0.000000 4.266429 4.134302 5.174834 4.208025 1.803924 3.233435 4.109952 3.498092 0.000000 4.897769 4.887792 5.812535 4.585174 2.320514 3.407970 4.975683 4.290166 0.964987 0.000000 3.247271 2.299009 3.624763 3.756145 3.733163 5.826617 0.965070 1.552640 4.978485 5.809457 0.000000 3.597941 3.625653 4.455491 3.754080 2.220803 2.289077 3.978373 3.520742 0.984624 1.548106 4.891782 0.000000 3.672856 3.240837 4.580111 2.999161 0.982246 4.643792 2.751804 1.774175 2.782716 3.262831 3.205280 3.101622 0.000000 3.215677 2.995674 4.106962 2.159751 1.547936 4.310723 3.008468 2.142677 3.142508 3.507776 3.405470 3.230529 0.979152 0.000000 2.777258 3.075522 3.459669 0.980516 3.178364 4.035990 3.940207 3.403332 4.286113 4.506181 4.232062 3.999286 2.829581 1.860726 0.000000 3.245041 3.465569 3.761989 1.544126 3.866875 4.936017 4.226648 3.752325 5.157387 5.398540 4.303951 4.916458 3.315606 2.378827 0.965028 0.000000 2.766050 3.165877 3.377898 3.454073 3.533874 0.965151 4.201582 4.075425 2.762997 3.195629 5.087041 1.780597 4.161089 3.976954 4.020599 4.905152 0.000000 1.787489 2.276643 2.419336 2.683794 3.415427 1.546417 3.554990 3.518173 3.161577 3.703223 4.367173 2.262658 3.831327 3.534636 3.401382 4.203993 0.982263 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.0105,1.6125,-.3199;1.2421,.886,-.9463;1.5279,2.382,-.5871;1.2053,.7743,1.2776;-.6576,-1.6741,.2053;-2.0268,2.1012,.5379;1.4104,-.6451,-1.8082;1.0458,-1.1981,-1.076;-2.3175,-1.05,-.1257;-2.8861,-1.1951,.6404;2.3369,-.9036,-1.8866;-2.1608,-.0782,-.1491;.281,-1.9241,.3508;.6002,-1.2826,1.0181;1.1765,.1605,2.0417;2.0977,.0443,2.3048;-1.7548,1.6512,-.2714;-.7741,1.705,-.2776; 1.5287895 1.3276731 1.1654585 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= 2.03D-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 -458.882487852145 -458.894179464103 -0.011691611958 -458.894234967416 -0.000055503313 -458.894245974753 -0.000011007337 -458.894252108411 -0.000006133658 -458.894252148008 -0.000000039597 -458.894252159828 -0.000000011820 -458.894252160035 -0.000000000207 -458.894252160 8 4.572491896948e+02 -1.672589853885e+03 4.628704189825e+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. PT472.800S Fri Sep 30 02:59:06 2022 -19.13140 -19.12412 -19.12349 -19.12307 -19.12166 -19.11138 -1.02685 -1.01461 -1.01110 -1.00929 -1.00010 -0.99028 -0.54656 -0.53163 -0.53094 -0.52721 -0.52389 -0.51902 -0.42914 -0.42205 -0.40124 -0.39846 -0.39342 -0.37751 -0.33197 -0.32502 -0.32358 -0.32311 -0.31884 -0.31390 0.00790 0.04598 0.05604 0.05920 0.08509 0.10375 0.11319 0.12138 0.12199 0.14312 0.14982 0.15252 0.15912 0.16806 0.17299 0.17930 0.18738 0.19593 0.21163 0.21938 0.22410 0.23990 0.24761 0.25431 0.25937 0.26309 0.27497 0.28269 0.28387 0.28704 0.31599 0.34217 0.38475 0.39294 0.41389 0.44646 0.48312 0.49088 0.49539 0.49817 0.52052 0.52520 0.53413 0.54741 0.55894 0.56274 0.57859 0.59958 0.61465 0.62431 0.62934 0.64895 0.66951 0.67274 0.68795 0.70220 0.74169 0.75112 0.76982 0.78278 0.78683 0.81289 0.82801 0.83965 0.84871 0.86216 0.86626 0.87523 0.88832 0.89455 0.92454 0.93004 0.93820 0.94186 0.95154 0.96270 0.97281 0.99561 1.00323 1.00782 1.02525 1.03981 1.04411 1.05095 1.07618 1.08274 1.08569 1.09711 1.10232 1.11777 1.12439 1.13912 1.15647 1.17366 1.18879 1.21104 1.22509 1.23195 1.25028 1.27529 1.27900 1.29677 1.29955 1.32278 1.36314 1.36845 1.39225 1.39936 1.41901 1.44402 1.46478 1.49231 1.51019 1.53733 1.54738 1.55402 1.58134 1.58752 1.59825 1.60984 1.62249 1.62615 1.69374 1.71245 1.75612 1.80039 1.84147 1.87183 1.88381 2.00118 2.02140 2.13406 2.18632 2.19214 2.20672 2.23829 2.27653 2.33856 2.67082 2.69737 2.71926 2.73911 2.74156 2.76036 2.78356 2.79800 2.83246 2.86962 2.89039 2.95151 3.08693 3.09694 3.12995 3.13892 3.15756 3.17739 3.19638 3.23859 3.25562 3.26608 3.27784 3.29205 3.31038 3.33548 3.34111 3.35978 3.38934 3.40951 3.42289 3.45208 3.46645 3.47052 3.48540 3.49940 3.51100 3.51905 3.54370 3.56230 3.58059 3.62374 3.76663 3.81714 3.82485 3.84916 3.86509 3.91579 4.01479 4.01959 4.03228 4.04302 4.05832 4.11598 4.12778 4.15734 4.17147 4.19484 4.20687 4.25348 4.31518 4.33044 4.34000 4.34696 4.35435 4.41846 4.63044 4.64084 4.64186 4.65041 4.65511 4.75388 4.83415 4.84240 4.85831 4.86850 4.87787 4.89866 5.01353 5.02560 5.03661 5.04387 5.05404 5.12923 5.14181 5.15116 5.17563 5.19996 5.20361 5.25278 5.26967 5.27652 5.28500 5.30142 5.31264 5.32498 5.34009 5.34573 5.36885 5.37630 5.38428 5.40641 5.42261 5.43030 5.44973 5.45165 5.46179 5.56358 5.57802 5.58216 5.58873 5.59707 5.59878 5.61282 5.63305 5.67553 5.68415 5.70456 5.73259 5.74403 5.78475 5.78668 5.82309 5.87306 5.89337 5.92446 6.91505 6.93400 6.96195 6.96900 6.99495 7.00033 7.01134 7.01928 7.03156 7.06815 7.08755 7.14905 14.35067 14.36100 14.37556 14.37804 14.38185 14.38542 14.39214 14.39812 14.40287 14.40644 14.41429 14.43595 14.44976 14.45363 14.46495 14.47058 14.48568 14.49098 14.66412 14.66914 14.67074 14.68263 14.68632 14.70495 15.05403 15.06183 15.06731 15.06909 15.07262 15.08301 49.99983 50.00083 50.01310 50.01915 50.05750 50.06198 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 -0.727717 0.451590 0.300253 0.452925 0.457297 0.291806 -0.792254 0.488018 -0.792532 0.294638 0.290504 0.492228 -0.860409 0.419406 -0.755631 0.289427 -0.775213 0.475664 -0.00000 4.1623 4.6659 2.5497 6.7525 -24.7433 -41.5789 -45.9920 2.5446 -8.9428 0.1890 12.6948 -4.1408 -8.5540 2.5446 -8.9428 0.1890 30.6410 43.7948 5.1267 9.0772 1.6529 23.3289 10.8399 1.1266 1.9274 -2.5803 -456.4893 -473.7297 -404.1738 1.8482 -70.3312 32.6790 13.0065 8.1847 -13.6069 -144.1115 -101.1429 -138.2800 2.9215 -41.0646 -2.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8942522 RMSD=8.655e-09 Dipole=-0.2234224,2.2983056,1.3136261 Quadrupole=8.5317621,-5.6910643,-2.8406977,-4.8995815,-4.3332593,4.2307123 PG=C01 [X(H12O6)] 0 -0.4366313841 0.8384995573 1.6460159935 0 -1.1704314634 0.2654063481 1.3190118929 0 -0.7207582536 1.1902980106 2.4985082012 0 -0.1195025069 1.8697816949 0.1870508869 0 0.0446324904 -0.8116402075 -1.6563463841 0 2.6003052259 -0.1136213375 1.3800229567 0 -2.2394353559 -0.7845671077 0.3861090586 0 -1.7838167023 -0.6294107186 -0.4759385611 0 1.4451393031 -1.8124909348 -1.1168826731 0 2.2213400202 -1.6158344471 -1.6554347218 0 -3.1158517899 -0.3931202149 0.2859938671 0 1.6384379515 -1.420344676 -0.2346463387 0 -0.7321152375 -0.2429871886 -1.8515466598 0 -0.4541867331 0.6508173797 -1.5641311923 0 0.0583430007 2.2226385051 -0.7103205024 0 -0.6025411631 2.9130816679 -0.8437371933 0 1.8409337184 -0.7093097147 1.3852148794 0 1.0614742135 -0.1299151254 1.5321371661