Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF19 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:-1.378,-.383,2.2497;-1.3509,-.789,1.3594;-1.3895,-1.1296,2.8563;1.5593,-.322,.6055;-1.4736,.0348,-1.4122;1.3083,2.1148,-1.5262;-1.0331,-1.3233,-.3183;-1.2039,-2.2374,-.5665;1.268,.4027,2.2316;.3192,.1628,2.3006;-.0466,-1.2132,-.3325;1.7104,-.1975,2.8393;-1.5563,.8577,-1.9346;-1.8539,1.5112,-1.2935;1.5761,-.7543,-.2736;1.5272,-.0159,-.9147;1.1631,1.3355,-2.071;.1893,1.2188,-2.0728; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212911/Gau-29384.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212911/" 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 CONF19 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 2 4 4 5 5 6 7 7 9 9 11 13 13 15 16 17 2 3 10 7 9 15 7 13 17 8 11 10 12 15 14 18 16 17 18 0.9789 0.962 1.7835 1.7891 1.8039 0.9798 1.7986 0.9782 0.9619 0.9625 0.9927 0.9811 0.9619 1.6874 0.9627 1.7879 0.9791 1.8155 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 2 2 2 5 5 8 4 4 10 5 5 14 4 4 11 6 6 16 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 10 10 5 8 11 8 11 11 10 12 12 14 18 18 11 16 16 16 18 18 104.5939 97.2647 103.3479 107.5385 119.601 99.0234 121.1137 98.6786 106.1407 96.9686 104.1529 104.347 103.9808 97.3888 102.4876 97.7511 104.7108 97.7128 102.2408 104.3191 96.4133 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 9 7 1 7 15 13 1 9 7 1 7 15 13 2 4 5 10 11 16 18 2 4 5 10 11 16 18 7 15 13 9 15 17 17 7 15 13 9 15 17 17 4 2 16 11 10 5 4 4 2 16 11 10 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.97 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 171.4142 169.9392 173.3318 173.336 171.3996 173.5643 184.6988 179.9858 185.3091 180.9543 187.4149 178.5341 178.2873 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 3 10 10 10 2 2 3 3 2 2 8 8 11 11 2 2 5 5 8 8 10 10 12 12 5 5 14 14 4 4 11 11 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 5 8 11 5 8 11 4 12 4 12 14 18 14 18 14 18 4 16 4 16 4 16 11 16 11 16 6 16 6 16 6 18 6 18 164.6786 18.8618 -94.5438 -90.9546 123.2286 9.8231 -1.5536 -106.973 104.7754 -0.6439 -2.1968 100.8106 143.1125 -113.8801 -103.2035 -0.1961 -6.5494 -111.9604 101.6485 -3.7625 -131.6686 122.9205 1.1589 99.8017 107.1605 -154.1968 -110.9129 -7.6273 -5.3295 97.9561 14.1634 -91.3401 112.7366 7.2331 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 312 210 291.1471886762 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= 2.79D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00187 0.00219 0.00391 0.00430 0.00722 0.00896 0.00950 0.01151 0.01300 0.01521 0.01659 0.02551 0.03162 0.04028 0.04379 0.04489 0.04785 0.04904 0.05245 0.05386 0.05647 0.05749 0.06068 0.06220 0.06458 0.06616 0.06887 0.07152 0.07857 0.08204 0.08609 0.08677 0.09844 0.11254 0.13109 0.45688 0.48986 0.49781 0.50092 0.51395 0.51847 0.52785 0.54818 0.54969 0.55192 0.55294 0.58762 -1.68557610e-05 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 1.85542 1.82376 3.40855 3.40631 3.44944 1.85395 3.40016 1.85571 1.82366 1.82395 1.87121 1.85797 1.82365 3.30213 1.82379 3.40482 1.85366 3.45590 1.85829 1.83669 1.72362 1.93202 1.88363 2.09676 1.74580 2.07850 1.72992 1.85780 1.71717 1.92669 1.83602 1.83520 1.72484 1.92996 1.70924 1.83808 1.71989 1.90889 1.83577 1.70342 2.94603 2.98415 2.97320 3.00136 3.00717 2.98530 3.02567 3.25271 3.15816 3.14228 3.06709 3.31491 3.17611 3.01897 2.64707 0.13974 -1.86562 -1.66112 2.11473 0.10938 0.05745 -1.91437 1.96682 -0.00499 -0.25665 1.70740 2.26389 -2.05525 -2.04686 -0.08282 -0.07693 -1.92742 1.81715 -0.03334 -2.28946 2.14323 0.00601 1.74374 1.90022 -2.64523 -2.01715 -0.06943 -0.11148 1.83624 0.32749 -1.56128 2.05752 0.16875 -0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00006 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 -0.00011 -0.00023 0.00001 -0.00015 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00006 0.00001 -0.00016 0.00000 0.00000 0.00001 0.00015 -0.00011 0.00005 0.00003 0.00003 -0.00001 0.00001 0.00007 0.00012 -0.00000 -0.00002 -0.00001 0.00010 0.00001 -0.00000 0.00010 0.00011 -0.00001 0.00008 -0.00003 -0.00003 0.00009 -0.00005 -0.00003 -0.00010 -0.00010 0.00000 -0.00006 0.00013 0.00002 0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00014 0.00017 0.00012 -0.00009 -0.00024 -0.00005 -0.00019 0.00009 0.00019 0.00003 0.00013 0.00008 0.00018 -0.00003 -0.00004 -0.00015 -0.00016 -0.00013 -0.00014 0.00003 0.00014 0.00009 0.00019 -0.00038 -0.00025 -0.00040 -0.00027 0.00017 0.00013 0.00019 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00004 -0.00011 -0.00023 0.00001 -0.00015 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00006 0.00001 -0.00016 0.00000 0.00000 0.00001 0.00015 -0.00011 0.00005 0.00003 0.00003 -0.00001 0.00001 0.00007 0.00012 -0.00000 -0.00002 -0.00001 0.00010 0.00001 -0.00000 0.00010 0.00011 -0.00001 0.00008 -0.00003 -0.00003 0.00009 -0.00005 -0.00003 -0.00010 -0.00010 0.00000 -0.00006 0.00013 0.00002 0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00014 0.00017 0.00012 -0.00009 -0.00024 -0.00005 -0.00019 0.00009 0.00019 0.00003 0.00013 0.00008 0.00018 -0.00003 -0.00004 -0.00015 -0.00016 -0.00013 -0.00014 0.00003 0.00014 0.00009 0.00019 -0.00038 -0.00025 -0.00040 -0.00027 0.00017 0.00013 0.00019 0.00016 1.85542 1.82376 3.40851 3.40620 3.44921 1.85396 3.40000 1.85573 1.82366 1.82395 1.87121 1.85798 1.82365 3.30212 1.82379 3.40475 1.85367 3.45574 1.85830 1.83669 1.72364 1.93216 1.88352 2.09681 1.74582 2.07854 1.72991 1.85781 1.71724 1.92681 1.83601 1.83518 1.72483 1.93006 1.70925 1.83807 1.71999 1.90900 1.83576 1.70350 2.94600 2.98412 2.97329 3.00131 3.00715 2.98520 3.02557 3.25271 3.15810 3.14241 3.06711 3.31498 3.17607 3.01897 2.64705 0.13975 -1.86566 -1.66098 2.11490 0.10950 0.05736 -1.91460 1.96677 -0.00519 -0.25656 1.70759 2.26392 -2.05512 -2.04678 -0.08264 -0.07696 -1.92747 1.81700 -0.03350 -2.28959 2.14309 0.00604 1.74388 1.90031 -2.64504 -2.01753 -0.06968 -0.11188 1.83597 0.32766 -1.56115 2.05771 0.16890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.001030 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.645413e-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 9 9 11 13 13 15 16 17 2 3 10 7 9 15 7 13 17 8 11 10 12 15 14 18 16 17 18 0.9818 0.9651 1.8037 1.8025 1.8254 0.9811 1.7993 0.982 0.965 0.9652 0.9902 0.9832 0.965 1.7474 0.9651 1.8018 0.9809 1.8288 0.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 2 2 2 5 5 8 4 4 10 5 5 14 4 4 11 6 6 16 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 10 10 5 8 11 8 11 11 10 12 12 14 18 18 11 16 16 16 18 18 105.2343 98.7563 110.6964 107.9242 120.1352 100.0269 119.0896 99.1171 106.4442 98.3865 110.3912 105.196 105.1494 98.826 110.5784 97.9321 105.314 98.5426 109.3711 105.1818 97.5988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 1 7 15 13 1 9 7 1 7 15 2 4 5 10 11 16 18 2 4 5 10 11 16 7 15 13 9 15 17 17 7 15 13 9 15 17 4 2 16 11 10 5 4 4 2 16 11 10 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.795 -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 = 0.0 170.9792 170.3516 171.9651 172.2984 171.0453 173.3578 186.3666 180.9493 180.0395 175.7314 189.9304 181.9775 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 3 10 10 10 2 2 3 3 2 2 8 8 11 11 2 2 5 5 8 8 10 10 12 12 5 5 14 14 4 4 11 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 5 8 11 5 8 11 4 12 4 12 14 18 14 18 14 18 4 16 4 16 4 16 11 16 11 16 6 16 6 16 6 18 6 151.6661 8.0064 -106.8919 -95.1753 121.165 6.2668 3.2914 -109.6851 112.6904 -0.2862 -14.7047 97.8266 129.7115 -117.7573 -117.2765 -4.7452 -4.4076 -110.4333 104.1152 -1.9105 -131.1765 122.7978 0.3442 99.909 108.8748 -151.5605 -115.5741 -3.9779 -6.3873 105.2089 18.7639 -89.4547 117.8871 -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) -0.0141805370 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:-1.378,-.383,2.2497;-1.3509,-.789,1.3594;-1.3895,-1.1296,2.8563;1.5593,-.322,.6055;-1.4736,.0348,-1.4122;1.3083,2.1148,-1.5262;-1.0331,-1.3233,-.3183;-1.2039,-2.2374,-.5665;1.268,.4027,2.2316;.3192,.1628,2.3006;-.0466,-1.2132,-.3325;1.7104,-.1975,2.8393;-1.5563,.8577,-1.9346;-1.8539,1.5112,-1.2935;1.5761,-.7543,-.2736;1.5272,-.0159,-.9147;1.1631,1.3355,-2.071;.1892,1.2188,-2.0728; 0.000000 0.978929 0.000000 0.961998 1.535679 0.000000 3.366744 3.042275 3.796493 0.000000 3.686962 2.894036 4.425297 3.660208 0.000000 5.264339 4.881592 6.083635 3.247389 3.475420 0.000000 2.756394 1.789112 3.200382 2.928559 1.798634 4.331490 0.000000 3.376433 2.414228 3.602417 3.560573 2.439383 5.116039 0.962490 0.000000 2.760263 3.006548 3.130539 1.803915 4.574826 4.129646 3.843924 4.572717 0.000000 1.783530 2.140290 2.213284 2.155486 4.124955 4.408272 3.300820 4.037445 0.981102 0.000000 3.021543 2.177934 3.461028 2.062330 2.181580 3.786342 0.992668 1.563007 3.303629 2.993380 0.000000 3.149626 3.451257 3.236984 2.242296 5.316660 4.956405 4.331747 4.924792 0.961896 1.534763 3.765497 0.000000 4.368040 3.688361 5.189401 4.189408 0.978211 3.154886 2.764576 3.402235 5.053797 4.683688 3.022288 5.880019 0.000000 4.045846 3.547048 4.940667 4.314764 1.529250 3.227751 3.107901 3.873341 4.837489 4.411084 3.407628 5.718712 0.962650 0.000000 3.902756 3.351818 4.327972 0.979756 3.349571 3.142054 2.670872 3.164458 2.776546 3.007817 1.687406 3.165074 3.894791 4.235282 0.000000 4.311435 3.748629 4.895661 1.551056 3.042173 2.227489 2.936000 3.537691 3.184533 3.439322 2.061420 3.762789 3.363248 3.729276 0.979107 0.000000 5.299017 4.754068 6.072141 3.173068 3.012971 0.961916 3.868397 4.542207 4.403820 4.604155 3.313856 5.173077 2.764449 3.120581 2.787215 1.815465 0.000000 4.868921 4.264143 5.683598 3.380036 2.145508 1.534274 3.321824 4.019291 4.511925 4.500922 2.999770 5.333689 1.787871 2.206236 3.008905 2.157715 0.980829 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:-2.2649,-1.2384,-.6002;-1.53,-1.3787,.0311;-3.0617,-1.3742,-.0785;-.643,1.4895,.5236;1.36,-1.5302,.007;2.1002,1.6408,-1.2077;-.0756,-1.3308,1.072;-.1044,-1.7292,1.9477;-1.9926,1.5074,-.6732;-2.1379,.5376,-.7033;-.0199,-.3503,1.2166;-2.7433,1.8456,-.1761;2.0973,-1.4611,-.6321;1.6698,-1.5456,-1.4905;.0734,1.334,1.1736;.9003,1.4066,.6543;2.3945,1.2746,-.3683;2.3523,.3035,-.4992; 1.8530686 1.2028157 0.9220633 -19.12761 -19.12454 -19.12454 -19.12252 -19.12213 -19.11258 -1.02926 -1.02002 -1.01317 -1.00932 -1.00580 -0.99181 -0.54445 -0.53554 -0.52936 -0.52764 -0.52564 -0.52283 -0.43149 -0.41430 -0.40877 -0.40177 -0.39569 -0.38144 -0.32874 -0.32502 -0.32432 -0.32183 -0.31888 -0.31537 0.00913 0.04519 0.05508 0.07038 0.08496 0.10532 0.11138 0.11866 0.12073 0.14782 0.15174 0.15566 0.15998 0.17112 0.17258 0.18253 0.19422 0.19807 0.20740 0.22234 0.23071 0.23755 0.24488 0.25981 0.26622 0.27078 0.27931 0.28656 0.28876 0.29332 0.32236 0.34747 0.41963 0.44604 0.45385 0.46745 0.48565 0.50579 0.53125 0.54691 0.55650 0.56737 0.58878 0.60603 0.61959 0.62620 0.63820 0.66545 0.93144 0.94733 0.95382 0.96844 0.98009 0.98639 0.99119 0.99441 1.00739 1.04116 1.05402 1.06082 1.07471 1.08113 1.09090 1.11186 1.12281 1.12550 1.17915 1.21300 1.25472 1.26131 1.28114 1.29760 1.30189 1.32164 1.33876 1.35189 1.37128 1.40104 1.42629 1.43531 1.45289 1.46496 1.48994 1.52471 1.57745 1.59119 1.61355 1.62532 1.63013 1.65387 1.69501 1.70938 1.73859 1.77083 1.79194 1.83310 2.02359 2.03088 2.03735 2.03922 2.05286 2.27195 2.28253 2.32677 2.33897 2.36792 2.39176 2.47119 2.58036 2.60174 2.60797 2.62506 2.65495 2.70024 2.72430 2.73828 2.76103 2.77229 2.78640 2.84153 3.06466 3.08663 3.08943 3.10351 3.11373 3.11707 3.12687 3.13658 3.14026 3.15578 3.19561 3.21767 3.28225 3.31120 3.32105 3.33151 3.34368 3.37072 3.66696 3.69414 3.70849 3.72532 3.73272 3.77667 3.89761 3.90510 3.91030 3.91280 3.94000 3.95438 5.00204 5.00631 5.01433 5.01911 5.05229 5.06519 5.35457 5.37058 5.41425 5.42933 5.45040 5.47593 5.64546 5.65698 5.66886 5.67917 5.70496 5.74729 49.88594 49.89819 49.90174 49.91311 49.92073 49.97185 1-A. -5.0714 -2.2668 0.6446 5.5923 -42.2375 -45.1115 -38.2821 0.0692 -11.0144 -7.8154 -0.3605 -3.2345 3.5950 0.0692 -11.0144 -7.8154 -96.2420 -3.2918 0.0826 -15.9030 5.2356 12.6400 16.8434 -18.4602 4.1923 -3.4861 -801.4319 -509.8594 -179.1940 -9.9812 -36.0070 2.8509 -32.1235 -33.2547 -32.9658 -235.0728 -175.3954 -108.4831 -15.3197 -33.1714 3.9686 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:-1.358,-.3725,2.279;-1.3487,-.7994,1.3949;-1.5779,-1.0785,2.8992;1.6153,-.3309,.6144;-1.4762,.0439,-1.39;1.3501,2.2219,-1.6937;-1.0377,-1.3207,-.3024;-1.2407,-2.2235,-.5769;1.3379,.3018,2.304;.3901,.0564,2.3951;-.0517,-1.2339,-.3315;1.8038,-.2448,2.9485;-1.554,.8231,-1.9826;-2.0473,1.4785,-1.4741;1.619,-.7241,-.2845;1.5565,.0369,-.9003;1.1668,1.3643,-2.0964;.1878,1.2743,-2.0762; 0.000000 0.981844 0.000000 0.965092 1.547062 0.000000 3.407796 3.100643 3.996925 0.000000 3.694469 2.912538 4.434782 3.703492 0.000000 5.463310 5.094257 6.368753 3.451805 3.581098 0.000000 2.768617 1.802541 3.255826 2.976342 1.799287 4.493081 0.000000 3.405313 2.434678 3.675297 3.627391 2.420263 5.265112 0.965192 0.000000 2.779003 3.042491 3.280403 1.825365 4.650915 4.434929 3.881866 4.617979 0.000000 1.803726 2.180974 2.327071 2.195938 4.220302 4.725456 3.348430 4.085466 0.983198 0.000000 3.043498 2.202542 3.576348 2.118748 2.186905 3.970361 0.990204 1.566271 3.351855 3.048728 0.000000 3.234417 3.558055 3.483295 2.343241 5.446508 5.276418 4.449705 5.060918 0.965032 1.547700 3.896080 0.000000 4.430492 3.752569 5.239127 4.256871 0.982001 3.236400 2.772287 3.369819 5.197050 4.851007 3.035519 6.060604 0.000000 4.241122 3.729271 5.087637 4.588105 1.546323 3.484788 3.198055 3.893565 5.207463 4.788995 3.555972 6.112281 0.965107 0.000000 3.944255 3.410710 4.525579 0.981066 3.375264 3.276760 2.722913 3.242185 2.798445 3.049499 1.747413 3.273464 3.917317 4.439389 0.000000 4.332386 3.795679 5.050159 1.559811 3.072020 2.333773 2.988371 3.610859 3.222590 3.495790 2.127175 3.866947 3.385980 3.923635 0.980915 0.000000 5.341850 4.816456 6.201323 3.228514 3.037787 0.965040 3.909927 4.580076 4.530036 4.742120 3.369036 5.333428 2.776500 3.275858 2.801548 1.828783 0.000000 4.906029 4.325391 5.779917 3.442916 2.180271 1.547695 3.373719 4.064793 4.631845 4.638634 3.064675 5.492371 1.801751 2.323819 3.041670 2.187937 0.983366 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:-2.2496,-1.2897,-.623;-1.5272,-1.4271,.0276;-3.0444,-1.6316,-.1954;-.6879,1.5181,.5129;1.3841,-1.5096,.007;2.2643,1.7205,-1.2643;-.0585,-1.3373,1.0686;-.0542,-1.757,1.9378;-2.1176,1.4862,-.6216;-2.2621,.5139,-.6428;-.0199,-.3609,1.2285;-2.8995,1.8487,-.1874;2.178,-1.4386,-.5665;1.8883,-1.7397,-1.4365;.0584,1.3823,1.135;.8691,1.4626,.5886;2.4039,1.3234,-.3959;2.3728,.3525,-.5487; 1.8305997 1.1664856 0.8851974 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= 3.16D-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 -1.99526031e+00 -8.91819885e-01 2.53615358e-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 -0.000276527 0.003199271 0.000762242 -0.000161850 -0.001361445 -0.003243290 -0.000711582 -0.002235789 0.002823704 0.000246135 0.000867720 0.001873852 0.000405927 -0.003180268 0.001670142 0.001460199 0.003145043 0.001410626 -0.001242697 0.001592947 0.000186940 -0.001125146 -0.002450893 -0.000676940 0.001336179 0.002115412 -0.001578146 -0.002699554 -0.000219912 0.000140027 0.000496447 -0.000589839 0.000018386 0.002399913 -0.001492031 0.002559924 0.000251675 0.000614269 -0.002712593 -0.001706747 0.002707393 0.001229781 0.001535005 -0.001972749 -0.000682729 0.000431931 0.001410176 -0.001728259 0.002078354 -0.001734311 -0.001578644 -0.002717661 -0.000414996 -0.000475023 0.003243290 0.001722926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877304914770 -458.877305426138 -0.000000511368 -458.877305428038 -0.000000001900 -458.877305431574 -0.000000003536 -458.877305431771 -0.000000000197 -458.877305431771 0.000000000000 -458.877305432 6 4.572873653723e+02 -1.660670082457e+03 4.567607426032e+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) PT6626.700S Fri Sep 30 02:50:06 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 -0.723487 0.409456 0.308690 0.403370 0.397431 0.307244 -0.771930 0.336005 -0.739953 0.434791 0.432273 0.311876 -0.696061 0.300627 -0.818896 0.415603 -0.729384 0.422343 0.00000 -19.13049 -19.12481 -19.12441 -19.12289 -19.12238 -19.11248 -1.02724 -1.01714 -1.01232 -1.00703 -1.00419 -0.99140 -0.54529 -0.53749 -0.53062 -0.52733 -0.52512 -0.52138 -0.43028 -0.41272 -0.40806 -0.39782 -0.39235 -0.37860 -0.33027 -0.32521 -0.32479 -0.32143 -0.31901 -0.31519 0.00956 0.04435 0.05454 0.07108 0.08176 0.10564 0.10948 0.11952 0.12204 0.14597 0.15106 0.15459 0.15762 0.16408 0.17170 0.18317 0.19460 0.19708 0.21107 0.22334 0.23102 0.23163 0.24588 0.25341 0.26287 0.27455 0.27657 0.28252 0.28579 0.29032 0.30806 0.33399 0.39637 0.43835 0.44423 0.46561 0.49272 0.50347 0.51535 0.53744 0.54131 0.56988 0.58191 0.60338 0.61050 0.62301 0.62834 0.65581 0.92825 0.94065 0.95432 0.97458 0.98206 0.99040 0.99245 0.99974 1.01450 1.03407 1.04994 1.05939 1.07126 1.08159 1.08957 1.11087 1.11710 1.12486 1.19556 1.22071 1.24134 1.26670 1.27564 1.28081 1.29062 1.32224 1.32643 1.34214 1.35957 1.39487 1.41061 1.41883 1.43455 1.44644 1.47124 1.50604 1.58279 1.59905 1.60718 1.61930 1.62197 1.64658 1.70067 1.71009 1.74039 1.77390 1.79532 1.82703 2.01974 2.02544 2.03093 2.03494 2.04448 2.24836 2.26270 2.30987 2.31665 2.34291 2.37045 2.43426 2.57335 2.57406 2.58350 2.58743 2.60464 2.68950 2.70872 2.71797 2.74108 2.76136 2.76760 2.81033 3.06110 3.08409 3.08654 3.09131 3.09970 3.10740 3.12951 3.13280 3.13982 3.15274 3.18400 3.20425 3.27859 3.30083 3.31350 3.32224 3.33257 3.36187 3.67040 3.69291 3.71195 3.71407 3.72093 3.75718 3.88880 3.89741 3.90280 3.91021 3.92803 3.94175 4.99054 4.99436 5.00382 5.01178 5.04261 5.06197 5.33532 5.35969 5.40233 5.42054 5.42963 5.47287 5.63654 5.64251 5.65606 5.66244 5.69230 5.73298 49.87367 49.88501 49.89306 49.90286 49.91160 49.95296 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 -0.728263 0.402492 0.316315 0.406137 0.407684 0.312015 -0.750638 0.336456 -0.741472 0.427233 0.421004 0.316983 -0.722516 0.312378 -0.819778 0.418555 -0.731631 0.417046 -0.00000 -1.84998015e+00 -1.26142581e+00 5.09531548e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7022 -3.2062 0.1295 5.6927 -39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841 0.0511 -1.8584 1.8074 0.8722 -11.9440 -7.5841 -96.8475 -11.0943 0.4115 -16.4073 1.8897 3.8830 19.6623 -18.4481 -0.6808 -2.7873 -811.1060 -504.2149 -171.7864 3.1805 -44.5355 6.2843 -30.1660 -36.0409 -34.2649 -213.3815 -172.7194 -103.8734 -9.4922 -40.7742 1.5854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8773054 6.257E-9 2.541E-5 -3.7692911,8.3625543,-4.5932632,3.637376,2.6865993,-6.313555 C01 [X(H12O6)] -1.186763 -0.8728196 1.6870084 0.000017035 0.000004976 -0.000009814 0.000025713 -0.000026101 0.000036384 0.000001622 0.000023292 0.000013123 -0.000008772 -0.000027745 -0.000042616 0.000005297 -0.000001122 -0.000066707 -0.000003351 -0.000010480 -0.000013775 0.000012031 0.000046384 0.000036789 -0.000019191 0.000006363 0.000002079 0.000012308 0.000023388 0.000070520 -0.000011686 0.000000330 -0.000027436 -0.000031749 0.000006889 0.000011346 0.000000452 0.000003190 -0.000022413 0.000036474 -0.000008687 0.000036104 -0.000025276 -0.000016967 -0.000018140 0.000045146 0.000022743 0.000019104 -0.000027360 -0.000035135 -0.000005802 0.000004045 0.000016735 -0.000003358 -0.000032739 -0.000028051 -0.000015388 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:-1.358,-.3725,2.279;-1.3487,-.7994,1.3949;-1.5779,-1.0785,2.8992;1.6153,-.3309,.6144;-1.4762,.0439,-1.39;1.3501,2.2219,-1.6937;-1.0377,-1.3207,-.3024;-1.2407,-2.2235,-.5769;1.3379,.3018,2.304;.3901,.0564,2.3951;-.0517,-1.2339,-.3315;1.8038,-.2448,2.9485;-1.554,.8231,-1.9826;-2.0473,1.4785,-1.4741;1.619,-.7241,-.2845;1.5565,.0369,-.9003;1.1668,1.3643,-2.0964;.1878,1.2743,-2.0762; Gaussian 16 GINC-CIBELES19 LAMSABHI Optimization 6Agua-solo CONF19 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:-1.358,-.3725,2.279;-1.3487,-.7994,1.3949;-1.5779,-1.0785,2.8992;1.6153,-.3309,.6144;-1.4762,.0439,-1.39;1.3501,2.2219,-1.6937;-1.0377,-1.3207,-.3024;-1.2407,-2.2235,-.5769;1.3379,.3018,2.304;.3901,.0564,2.3951;-.0517,-1.2339,-.3315;1.8038,-.2448,2.9485;-1.554,.8231,-1.9826;-2.0473,1.4785,-1.4741;1.619,-.7241,-.2845;1.5565,.0369,-.9003;1.1668,1.3643,-2.0964;.1878,1.2743,-2.0762; Optimization 6Agua-solo CONF19 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/CONF19/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 9 9 11 13 13 15 16 17 2 3 10 7 9 15 7 13 17 8 11 10 12 15 14 18 16 17 18 0.9818 0.9651 1.8037 1.8025 1.8254 0.9811 1.7993 0.982 0.965 0.9652 0.9902 0.9832 0.965 1.7474 0.9651 1.8018 0.9809 1.8288 0.9834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 2 2 2 5 5 8 4 4 10 5 5 14 4 4 11 6 6 16 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 10 10 5 8 11 8 11 11 10 12 12 14 18 18 11 16 16 16 18 18 105.2343 98.7563 110.6964 107.9242 120.1352 100.0269 119.0896 99.1171 106.4442 98.3865 110.3912 105.196 105.1494 98.826 110.5784 97.9321 105.314 98.5426 109.3711 105.1818 97.5988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 1 7 15 13 1 9 7 1 7 15 13 2 4 5 10 11 16 18 2 4 5 10 11 16 18 7 15 13 9 15 17 17 7 15 13 9 15 17 17 4 2 16 11 10 5 4 4 2 16 11 10 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9792 170.3516 171.9651 172.2984 171.0453 173.3578 186.3666 180.9493 180.0395 175.7314 189.9304 181.9775 172.9741 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 3 10 10 10 2 2 3 3 2 2 8 8 11 11 2 2 5 5 8 8 10 10 12 12 5 5 14 14 4 4 11 11 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 5 8 11 5 8 11 4 12 4 12 14 18 14 18 14 18 4 16 4 16 4 16 11 16 11 16 6 16 6 16 6 18 6 18 151.6661 8.0064 -106.8919 -95.1753 121.165 6.2668 3.2914 -109.6851 112.6904 -0.2862 -14.7047 97.8266 129.7115 -117.7573 -117.2765 -4.7452 -4.4076 -110.4333 104.1152 -1.9105 -131.1765 122.7978 0.3442 99.909 108.8748 -151.5605 -115.5741 -3.9779 -6.3873 105.2089 18.7639 -89.4547 117.8871 9.6685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00005 0.00024 0.00129 0.00151 0.00182 0.00206 0.00309 0.00419 0.00556 0.00571 0.00642 0.00727 0.00762 0.00831 0.00930 0.01091 0.01096 0.01163 0.01177 0.01244 0.01402 0.01473 0.01541 0.01693 0.01776 0.01856 0.01882 0.01927 0.02025 0.02100 0.04075 0.04660 0.05859 0.05992 0.06588 0.06633 0.39080 0.43846 0.44102 0.44733 0.45505 0.46760 0.46971 0.52668 0.52679 0.52693 0.52698 0.52709 Angle between NR and scaled steps= 4.77 degrees. Angle between quadratic step and forces= 59.85 degrees. 1 2 3 4 0.06451611 0.00230411 0.00000228 0.00000000 0.00163733 0.00025461 0.00025461 0.00025461 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 1.85542 1.82376 3.40855 3.40631 3.44944 1.85395 3.40016 1.85571 1.82366 1.82395 1.87121 1.85797 1.82365 3.30213 1.82379 3.40482 1.85366 3.45590 1.85829 1.83669 1.72362 1.93202 1.88363 2.09676 1.74580 2.07850 1.72992 1.85780 1.71717 1.92669 1.83602 1.83520 1.72484 1.92996 1.70924 1.83808 1.71989 1.90889 1.83577 1.70342 2.94603 2.98415 2.97320 3.00136 3.00717 2.98530 3.02567 3.25271 3.15816 3.14228 3.06709 3.31491 3.17611 3.01897 2.64707 0.13974 -1.86562 -1.66112 2.11473 0.10938 0.05745 -1.91437 1.96682 -0.00499 -0.25665 1.70740 2.26389 -2.05525 -2.04686 -0.08282 -0.07693 -1.92742 1.81715 -0.03334 -2.28946 2.14323 0.00601 1.74374 1.90022 -2.64523 -2.01715 -0.06943 -0.11148 1.83624 0.32749 -1.56128 2.05752 0.16875 -0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00006 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00000 -0.00245 0.00269 0.00584 -0.00046 0.00520 0.00024 -0.00009 0.00023 0.00026 0.00016 0.00003 -0.00137 0.00012 -0.00090 0.00005 -0.00210 -0.00005 0.00054 0.00252 -0.00064 0.08832 -0.02447 -0.01209 -0.04079 -0.01077 -0.00310 -0.00446 -0.00691 -0.00051 0.00251 0.00334 0.00582 0.00133 0.00357 0.00048 0.00613 0.00156 0.00599 -0.00044 -0.00463 -0.00109 0.00431 0.01311 -0.00057 -0.00432 0.00210 0.01313 -0.02463 0.00216 -0.00602 0.01240 -0.00662 0.00215 -0.02222 0.00222 0.00282 -0.02155 0.00289 -0.00014 0.00875 0.00193 0.01082 -0.07863 -0.06749 -0.04887 -0.03773 -0.07836 -0.06722 -0.01649 -0.02110 0.07244 0.06782 0.02023 0.01562 0.00754 0.00865 0.00182 0.00293 0.07042 0.07939 0.07786 0.08683 -0.06062 -0.06681 -0.05770 -0.06390 0.00012 -0.00000 -0.00240 0.00267 0.00586 -0.00044 0.00517 0.00023 -0.00009 0.00023 0.00020 0.00022 0.00003 -0.00144 0.00012 -0.00089 0.00006 -0.00209 -0.00003 0.00050 0.00246 -0.00051 0.08834 -0.02463 -0.01197 -0.04092 -0.01099 -0.00383 -0.00444 -0.00691 -0.00049 0.00261 0.00252 0.00581 0.00133 0.00363 0.00017 0.00633 0.00170 0.00534 -0.00046 -0.00471 -0.00207 0.00428 0.01302 -0.00135 -0.00504 0.00203 0.01314 -0.02461 0.00175 -0.00572 0.01246 -0.00679 0.00257 -0.02231 0.00203 0.00335 -0.02153 0.00281 -0.00006 0.00875 0.00200 0.01081 -0.07872 -0.06755 -0.04921 -0.03804 -0.07796 -0.06679 -0.01638 -0.02101 0.07248 0.06785 0.02013 0.01550 0.00755 0.00834 0.00197 0.00276 0.07056 0.07943 0.07787 0.08673 -0.06062 -0.06669 -0.05779 -0.06387 1.85553 1.82376 3.40615 3.40898 3.45530 1.85350 3.40533 1.85594 1.82357 1.82418 1.87141 1.85820 1.82368 3.30069 1.82391 3.40393 1.85372 3.45381 1.85826 1.83718 1.72608 1.93151 1.97197 2.07212 1.73383 2.03758 1.71893 1.85397 1.71273 1.91978 1.83552 1.83781 1.72736 1.93576 1.71057 1.84171 1.72006 1.91521 1.83747 1.70876 2.94557 2.97944 2.97113 3.00564 3.02019 2.98395 3.02062 3.25474 3.17130 3.11767 3.06884 3.30919 3.18857 3.01218 2.64965 0.11743 -1.86359 -1.65777 2.09320 0.11218 0.05739 -1.90562 1.96882 0.00581 -0.33536 1.63984 2.21468 -2.09329 -2.12482 -0.14961 -0.09330 -1.94843 1.88963 0.03450 -2.26934 2.15872 0.01355 1.75208 1.90219 -2.64247 -1.94658 0.01000 -0.03361 1.92297 0.26687 -1.62797 1.99973 0.10488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.366606 0.064085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163565e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.7503689883 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) -0.0136609719 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981844 0.000000 0.965092 1.547062 0.000000 3.407796 3.100643 3.996925 0.000000 3.694469 2.912538 4.434782 3.703492 0.000000 5.463310 5.094257 6.368753 3.451805 3.581098 0.000000 2.768617 1.802541 3.255826 2.976342 1.799287 4.493081 0.000000 3.405313 2.434678 3.675297 3.627391 2.420263 5.265112 0.965192 0.000000 2.779003 3.042491 3.280403 1.825365 4.650915 4.434929 3.881866 4.617979 0.000000 1.803726 2.180974 2.327071 2.195938 4.220302 4.725456 3.348430 4.085466 0.983198 0.000000 3.043498 2.202542 3.576348 2.118748 2.186905 3.970361 0.990204 1.566271 3.351855 3.048728 0.000000 3.234417 3.558055 3.483295 2.343241 5.446508 5.276418 4.449705 5.060918 0.965032 1.547700 3.896080 0.000000 4.430492 3.752569 5.239127 4.256871 0.982001 3.236400 2.772287 3.369819 5.197050 4.851007 3.035519 6.060604 0.000000 4.241122 3.729271 5.087637 4.588105 1.546323 3.484788 3.198055 3.893565 5.207463 4.788995 3.555972 6.112281 0.965107 0.000000 3.944255 3.410710 4.525579 0.981066 3.375264 3.276760 2.722913 3.242185 2.798445 3.049499 1.747413 3.273464 3.917317 4.439389 0.000000 4.332386 3.795679 5.050159 1.559811 3.072020 2.333773 2.988371 3.610859 3.222590 3.495790 2.127175 3.866947 3.385980 3.923635 0.980915 0.000000 5.341850 4.816456 6.201323 3.228514 3.037787 0.965040 3.909927 4.580076 4.530036 4.742120 3.369036 5.333428 2.776500 3.275858 2.801548 1.828783 0.000000 4.906029 4.325391 5.779917 3.442916 2.180271 1.547695 3.373719 4.064793 4.631845 4.638634 3.064675 5.492371 1.801751 2.323819 3.041670 2.187937 0.983366 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:-2.2496,-1.2897,-.623;-1.5272,-1.4271,.0276;-3.0444,-1.6316,-.1954;-.6879,1.5181,.5129;1.3841,-1.5096,.007;2.2643,1.7205,-1.2643;-.0585,-1.3373,1.0686;-.0542,-1.757,1.9378;-2.1176,1.4862,-.6216;-2.2621,.5139,-.6428;-.0199,-.3609,1.2285;-2.8995,1.8487,-.1874;2.178,-1.4386,-.5665;1.8883,-1.7397,-1.4365;.0584,1.3823,1.135;.8691,1.4626,.5886;2.4039,1.3234,-.3959;2.3728,.3525,-.5487; 1.8305997 1.1664856 0.8851974 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= 3.16D-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 -458.877305431779 -458.877305432 1 4.572873661107e+02 -1.660670101526e+03 4.567607609330e+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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929647. 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= 2.56D+01 1.61D+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= 1.16D+00 2.06D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.13D-02 1.64D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.25D-05 6.14D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.04D-08 2.23D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.34D-11 6.46D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.98D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.609 0.035 66.163 -0.359 -0.439 60.743 59.755 0.143 60.700 -0.544 -0.717 57.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1443.300S Fri Sep 30 02:53:20 2022 -19.13049 -19.12481 -19.12441 -19.12289 -19.12238 -19.11248 -1.02724 -1.01714 -1.01232 -1.00703 -1.00419 -0.99140 -0.54529 -0.53749 -0.53062 -0.52733 -0.52512 -0.52138 -0.43028 -0.41272 -0.40806 -0.39782 -0.39235 -0.37860 -0.33027 -0.32521 -0.32479 -0.32143 -0.31901 -0.31519 0.00956 0.04435 0.05454 0.07108 0.08176 0.10564 0.10948 0.11952 0.12204 0.14597 0.15106 0.15459 0.15762 0.16408 0.17170 0.18317 0.19460 0.19708 0.21107 0.22334 0.23102 0.23163 0.24588 0.25341 0.26287 0.27455 0.27657 0.28252 0.28579 0.29032 0.30806 0.33399 0.39637 0.43835 0.44423 0.46561 0.49272 0.50347 0.51535 0.53744 0.54131 0.56988 0.58191 0.60338 0.61050 0.62301 0.62834 0.65581 0.92825 0.94065 0.95432 0.97458 0.98206 0.99040 0.99245 0.99974 1.01450 1.03407 1.04994 1.05939 1.07126 1.08159 1.08957 1.11087 1.11710 1.12486 1.19556 1.22071 1.24134 1.26670 1.27564 1.28081 1.29062 1.32224 1.32643 1.34214 1.35957 1.39487 1.41061 1.41883 1.43455 1.44644 1.47124 1.50604 1.58279 1.59905 1.60718 1.61930 1.62197 1.64658 1.70067 1.71009 1.74039 1.77390 1.79532 1.82703 2.01974 2.02544 2.03093 2.03494 2.04448 2.24836 2.26270 2.30987 2.31665 2.34291 2.37045 2.43426 2.57334 2.57406 2.58350 2.58743 2.60464 2.68950 2.70872 2.71797 2.74108 2.76136 2.76760 2.81033 3.06110 3.08409 3.08654 3.09131 3.09970 3.10740 3.12951 3.13280 3.13982 3.15274 3.18400 3.20425 3.27859 3.30083 3.31350 3.32224 3.33257 3.36187 3.67040 3.69291 3.71195 3.71407 3.72093 3.75718 3.88880 3.89741 3.90280 3.91021 3.92803 3.94175 4.99054 4.99436 5.00382 5.01178 5.04261 5.06197 5.33532 5.35969 5.40233 5.42054 5.42963 5.47287 5.63654 5.64251 5.65606 5.66244 5.69230 5.73298 49.87367 49.88501 49.89306 49.90286 49.91160 49.95296 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 -0.728263 0.402492 0.316315 0.406137 0.407684 0.312015 -0.750638 0.336456 -0.741472 0.427233 0.421004 0.316983 -0.722516 0.312378 -0.819778 0.418555 -0.731631 0.417046 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.009456 0.006821 0.002744 -0.002454 0.004914 -0.002570 0.00000 -1.84998011e+00 -1.26142579e+00 5.09530933e-02 6.46087828e+01 3.53831086e-02 6.61633414e+01 -3.58547413e-01 -4.38886455e-01 6.07433774e+01 -21.5137 -8.2472 -0.0012 -0.0005 0.0003 4.2808 17.4249 28.4471 51.2661 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 -8.3183 22.6176 51.0019 72.0872 88.7800 189.0658 199.0608 202.3636 210.7803 212.1267 216.3526 223.7476 231.3104 237.8995 243.6414 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5.800212 13.355481 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7022 -3.2062 0.1295 5.6927 -39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841 0.0511 -1.8584 1.8074 0.8722 -11.9440 -7.5841 -96.8475 -11.0943 0.4115 -16.4073 1.8897 3.8830 19.6623 -18.4481 -0.6808 -2.7873 -811.1060 -504.2149 -171.7863 3.1805 -44.5355 6.2843 -30.1660 -36.0409 -34.2649 -213.3815 -172.7194 -103.8734 -9.4922 -40.7742 1.5855 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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:-1.358,-.3725,2.279;-1.3487,-.7994,1.3949;-1.5779,-1.0785,2.8992;1.6153,-.3309,.6144;-1.4762,.0439,-1.39;1.3501,2.2219,-1.6937;-1.0377,-1.3207,-.3024;-1.2407,-2.2235,-.5769;1.3379,.3018,2.304;.3901,.0564,2.3951;-.0517,-1.2339,-.3315;1.8038,-.2448,2.9485;-1.554,.8231,-1.9826;-2.0473,1.4785,-1.4741;1.619,-.7241,-.2845;1.5565,.0369,-.9003;1.1668,1.3643,-2.0964;.1878,1.2743,-2.0762; 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 CONF19 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 30 287.7503689883 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) -0.0136609719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981844 0.000000 0.965092 1.547062 0.000000 3.407796 3.100643 3.996925 0.000000 3.694469 2.912538 4.434782 3.703492 0.000000 5.463310 5.094257 6.368753 3.451805 3.581098 0.000000 2.768617 1.802541 3.255826 2.976342 1.799287 4.493081 0.000000 3.405313 2.434678 3.675297 3.627391 2.420263 5.265112 0.965192 0.000000 2.779003 3.042491 3.280403 1.825365 4.650915 4.434929 3.881866 4.617979 0.000000 1.803726 2.180974 2.327071 2.195938 4.220302 4.725456 3.348430 4.085466 0.983198 0.000000 3.043498 2.202542 3.576348 2.118748 2.186905 3.970361 0.990204 1.566271 3.351855 3.048728 0.000000 3.234417 3.558055 3.483295 2.343241 5.446508 5.276418 4.449705 5.060918 0.965032 1.547700 3.896080 0.000000 4.430492 3.752569 5.239127 4.256871 0.982001 3.236400 2.772287 3.369819 5.197050 4.851007 3.035519 6.060604 0.000000 4.241122 3.729271 5.087637 4.588105 1.546323 3.484788 3.198055 3.893565 5.207463 4.788995 3.555972 6.112281 0.965107 0.000000 3.944255 3.410710 4.525579 0.981066 3.375264 3.276760 2.722913 3.242185 2.798445 3.049499 1.747413 3.273464 3.917317 4.439389 0.000000 4.332386 3.795679 5.050159 1.559811 3.072020 2.333773 2.988371 3.610859 3.222590 3.495790 2.127175 3.866947 3.385980 3.923635 0.980915 0.000000 5.341850 4.816456 6.201323 3.228514 3.037787 0.965040 3.909927 4.580076 4.530036 4.742120 3.369036 5.333428 2.776500 3.275858 2.801548 1.828783 0.000000 4.906029 4.325391 5.779917 3.442916 2.180271 1.547695 3.373719 4.064793 4.631845 4.638634 3.064675 5.492371 1.801751 2.323819 3.041670 2.187937 0.983366 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:-2.2496,-1.2897,-.623;-1.5272,-1.4271,.0276;-3.0444,-1.6316,-.1954;-.6879,1.5181,.5129;1.3841,-1.5096,.007;2.2643,1.7205,-1.2643;-.0585,-1.3373,1.0686;-.0542,-1.757,1.9378;-2.1176,1.4862,-.6216;-2.2621,.5139,-.6428;-.0199,-.3609,1.2285;-2.8995,1.8487,-.1874;2.178,-1.4386,-.5665;1.8883,-1.7397,-1.4365;.0584,1.3823,1.135;.8691,1.4626,.5886;2.4039,1.3234,-.3959;2.3728,.3525,-.5487; 1.8305997 1.1664856 0.8851974 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= 3.16D-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 -458.877305431775 -458.877305432 1 4.572873651192e+02 -1.660670101323e+03 4.567607617222e+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. PT71.300S Fri Sep 30 02:53:31 2022 -19.13049 -19.12481 -19.12441 -19.12289 -19.12238 -19.11248 -1.02724 -1.01714 -1.01232 -1.00703 -1.00419 -0.99140 -0.54529 -0.53749 -0.53062 -0.52733 -0.52512 -0.52138 -0.43028 -0.41272 -0.40806 -0.39782 -0.39235 -0.37860 -0.33027 -0.32521 -0.32479 -0.32143 -0.31901 -0.31519 0.00956 0.04435 0.05454 0.07108 0.08176 0.10564 0.10948 0.11952 0.12204 0.14597 0.15106 0.15459 0.15762 0.16408 0.17170 0.18317 0.19460 0.19708 0.21107 0.22334 0.23102 0.23163 0.24588 0.25341 0.26287 0.27455 0.27657 0.28252 0.28579 0.29032 0.30806 0.33399 0.39637 0.43835 0.44423 0.46561 0.49272 0.50347 0.51535 0.53744 0.54131 0.56988 0.58191 0.60338 0.61050 0.62301 0.62834 0.65581 0.92825 0.94065 0.95432 0.97458 0.98206 0.99040 0.99245 0.99974 1.01450 1.03407 1.04994 1.05939 1.07126 1.08159 1.08957 1.11087 1.11710 1.12486 1.19556 1.22071 1.24134 1.26670 1.27564 1.28081 1.29062 1.32224 1.32643 1.34214 1.35957 1.39487 1.41061 1.41883 1.43455 1.44644 1.47124 1.50604 1.58279 1.59905 1.60718 1.61930 1.62197 1.64658 1.70067 1.71009 1.74039 1.77390 1.79532 1.82703 2.01974 2.02544 2.03093 2.03494 2.04448 2.24836 2.26270 2.30987 2.31665 2.34291 2.37045 2.43426 2.57335 2.57406 2.58350 2.58743 2.60464 2.68950 2.70872 2.71797 2.74108 2.76136 2.76760 2.81033 3.06110 3.08409 3.08654 3.09131 3.09970 3.10740 3.12951 3.13280 3.13982 3.15274 3.18400 3.20425 3.27859 3.30083 3.31350 3.32224 3.33257 3.36187 3.67040 3.69291 3.71195 3.71407 3.72093 3.75718 3.88880 3.89741 3.90280 3.91021 3.92803 3.94175 4.99054 4.99436 5.00382 5.01178 5.04261 5.06197 5.33532 5.35969 5.40233 5.42054 5.42963 5.47287 5.63654 5.64251 5.65606 5.66244 5.69230 5.73298 49.87367 49.88501 49.89306 49.90285 49.91160 49.95296 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 -0.728263 0.402492 0.316315 0.406137 0.407684 0.312015 -0.750638 0.336456 -0.741472 0.427233 0.421003 0.316983 -0.722516 0.312378 -0.819778 0.418555 -0.731631 0.417046 -0.00000 -4.7022 -3.2062 0.1295 5.6927 -39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841 0.0511 -1.8584 1.8074 0.8722 -11.9440 -7.5841 -96.8475 -11.0943 0.4115 -16.4073 1.8897 3.8830 19.6623 -18.4481 -0.6808 -2.7873 -811.1059 -504.2149 -171.7864 3.1805 -44.5355 6.2843 -30.1660 -36.0409 -34.2649 -213.3815 -172.7194 -103.8734 -9.4922 -40.7742 1.5854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF19water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8773054 RMSD=1.489e-09 Dipole=-1.186763,-0.8728197,1.6870084 Quadrupole=-3.7692907,8.3625543,-4.5932636,3.6373763,2.686599,-6.313555 PG=C01 [X(H12O6)] 0 -1.3579754088 -0.3725290284 2.2790086208 0 -1.3487191526 -0.7993754637 1.3948514667 0 -1.5778627371 -1.078545462 2.8991644811 0 1.6153075797 -0.3309468495 0.6143962995 0 -1.4762427565 0.0439475364 -1.3900045514 0 1.3501342414 2.2219293567 -1.6937335752 0 -1.0377113431 -1.3206902319 -0.3023985193 0 -1.2407491234 -2.223462061 -0.5769433766 0 1.3378591969 0.3017947574 2.3039572328 0 0.3901488468 0.0564235695 2.3951476344 0 -0.0517466576 -1.2339028978 -0.3314857938 0 1.8038257782 -0.2448187387 2.9484534893 0 -1.5540337185 0.8231241596 -1.9825909472 0 -2.047333662 1.4784867552 -1.4740761172 0 1.618970583 -0.724056308 -0.2844595388 0 1.5564834066 0.0369018328 -0.9002778854 0 1.1668406062 1.3642765457 -2.0963967694 0 0.1878124402 1.2742520863 -2.0761921653 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:-1.358,-.3725,2.279;-1.3487,-.7994,1.3949;-1.5779,-1.0785,2.8992;1.6153,-.3309,.6144;-1.4762,.0439,-1.39;1.3501,2.2219,-1.6937;-1.0377,-1.3207,-.3024;-1.2407,-2.2235,-.5769;1.3379,.3018,2.304;.3901,.0564,2.3951;-.0517,-1.2339,-.3315;1.8038,-.2448,2.9485;-1.554,.8231,-1.9826;-2.0473,1.4785,-1.4741;1.619,-.7241,-.2845;1.5565,.0369,-.9003;1.1668,1.3643,-2.0964;.1878,1.2743,-2.0762; 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 CONF19 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 30 287.7503689883 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) -0.0136609719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981844 0.000000 0.965092 1.547062 0.000000 3.407796 3.100643 3.996925 0.000000 3.694469 2.912538 4.434782 3.703492 0.000000 5.463310 5.094257 6.368753 3.451805 3.581098 0.000000 2.768617 1.802541 3.255826 2.976342 1.799287 4.493081 0.000000 3.405313 2.434678 3.675297 3.627391 2.420263 5.265112 0.965192 0.000000 2.779003 3.042491 3.280403 1.825365 4.650915 4.434929 3.881866 4.617979 0.000000 1.803726 2.180974 2.327071 2.195938 4.220302 4.725456 3.348430 4.085466 0.983198 0.000000 3.043498 2.202542 3.576348 2.118748 2.186905 3.970361 0.990204 1.566271 3.351855 3.048728 0.000000 3.234417 3.558055 3.483295 2.343241 5.446508 5.276418 4.449705 5.060918 0.965032 1.547700 3.896080 0.000000 4.430492 3.752569 5.239127 4.256871 0.982001 3.236400 2.772287 3.369819 5.197050 4.851007 3.035519 6.060604 0.000000 4.241122 3.729271 5.087637 4.588105 1.546323 3.484788 3.198055 3.893565 5.207463 4.788995 3.555972 6.112281 0.965107 0.000000 3.944255 3.410710 4.525579 0.981066 3.375264 3.276760 2.722913 3.242185 2.798445 3.049499 1.747413 3.273464 3.917317 4.439389 0.000000 4.332386 3.795679 5.050159 1.559811 3.072020 2.333773 2.988371 3.610859 3.222590 3.495790 2.127175 3.866947 3.385980 3.923635 0.980915 0.000000 5.341850 4.816456 6.201323 3.228514 3.037787 0.965040 3.909927 4.580076 4.530036 4.742120 3.369036 5.333428 2.776500 3.275858 2.801548 1.828783 0.000000 4.906029 4.325391 5.779917 3.442916 2.180271 1.547695 3.373719 4.064793 4.631845 4.638634 3.064675 5.492371 1.801751 2.323819 3.041670 2.187937 0.983366 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:-2.2496,-1.2897,-.623;-1.5272,-1.4271,.0276;-3.0444,-1.6316,-.1954;-.6879,1.5181,.5129;1.3841,-1.5096,.007;2.2643,1.7205,-1.2643;-.0585,-1.3373,1.0686;-.0542,-1.757,1.9378;-2.1176,1.4862,-.6216;-2.2621,.5139,-.6428;-.0199,-.3609,1.2285;-2.8995,1.8487,-.1874;2.178,-1.4386,-.5665;1.8883,-1.7397,-1.4365;.0584,1.3823,1.135;.8691,1.4626,.5886;2.4039,1.3234,-.3959;2.3728,.3525,-.5487; 1.8305997 1.1664856 0.8851974 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= 3.16D-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 -458.877305431775 -458.877305432 1 4.572873651192e+02 -1.660670101323e+03 4.567607617222e+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 7.9151 156.64 0.0248 0.000 30 31 0.68816 -458.586431165 2 Singlet-A 7.9899 155.18 0.0133 0.000 28 32 -0.14154 29 31 0.66732 3 Singlet-A 8.0554 153.91 0.1660 0.000 28 31 0.66961 29 32 -0.15597 4 Singlet-A 8.1249 152.60 0.0743 0.000 26 31 -0.26403 26 32 0.16671 27 31 0.61049 29 33 0.10030 5 Singlet-A 8.1439 152.24 0.0689 0.000 26 31 0.60422 27 31 0.26938 27 32 0.14652 6 Singlet-A 8.2394 150.48 0.1358 0.000 25 31 0.67466 26 31 -0.11078 7 Singlet-A 8.9552 138.45 0.0118 0.000 28 32 -0.19851 29 31 -0.15965 29 32 0.11463 29 33 0.12919 30 32 0.60485 8 Singlet-A 8.9812 138.05 0.0156 0.000 26 33 0.10158 27 32 0.10479 28 31 0.17139 28 32 -0.10739 28 33 -0.10478 29 32 0.56058 30 31 -0.10080 30 32 -0.14073 30 33 0.19526 9 Singlet-A 9.0893 136.41 0.0042 0.000 26 32 -0.10025 28 32 0.56709 29 31 0.12130 29 32 0.12202 29 33 -0.14492 30 32 0.27710 10 Singlet-A 9.1168 136.00 0.0359 0.000 26 31 -0.10430 26 32 0.22041 27 31 -0.15684 27 32 0.48678 28 33 -0.10655 28 35 0.10869 29 32 -0.17358 29 33 0.17671 29 35 -0.11910 30 33 0.17905 11 Singlet-A 9.1709 135.19 0.0228 0.000 26 31 0.13832 26 32 0.44617 27 31 -0.12547 27 32 -0.14203 28 32 0.18373 29 32 0.14785 29 33 0.18326 30 33 -0.30036 12 Singlet-A 9.2434 134.13 0.0147 0.000 24 31 0.11111 26 32 0.15313 27 32 -0.29320 28 33 0.15673 29 33 0.15349 30 33 0.54192 13 Singlet-A 9.3472 132.64 0.0076 0.000 25 33 -0.12142 26 32 -0.29878 28 33 -0.22332 29 33 0.51628 14 Singlet-A 9.3894 132.05 0.0211 0.000 24 31 0.16977 25 32 -0.17873 26 32 -0.20816 27 32 0.19462 28 33 0.50836 29 32 0.11912 29 33 0.19432 15 Singlet-A 9.4350 131.41 0.0023 0.000 25 32 -0.35724 25 33 0.22634 25 34 -0.14626 26 32 -0.12838 26 33 0.12103 27 32 -0.14684 27 33 0.40691 28 33 -0.17790 16 Singlet-A 9.4544 131.14 0.0101 0.000 24 31 -0.11661 25 32 0.50256 25 33 0.15810 27 33 0.34667 28 32 0.10718 28 33 0.14697 17 Singlet-A 9.4990 130.52 0.0230 0.000 24 31 0.10648 26 33 0.61451 27 33 -0.12815 27 35 -0.11995 29 32 -0.13413 18 Singlet-A 9.5420 129.93 0.0461 0.000 24 31 -0.14823 25 33 0.47726 25 34 -0.20695 27 33 -0.32860 29 34 0.10061 19 Singlet-A 9.6181 128.91 0.0439 0.000 24 31 0.30197 30 34 0.58764 20 Singlet-A 9.6692 128.23 0.0194 0.000 24 31 0.52804 25 32 0.18575 25 33 0.10654 26 33 -0.10176 28 33 -0.18892 30 34 -0.29671 PT1433.500S Fri Sep 30 02:56:54 2022 -19.13049 -19.12481 -19.12441 -19.12289 -19.12238 -19.11248 -1.02724 -1.01714 -1.01232 -1.00703 -1.00419 -0.99140 -0.54529 -0.53749 -0.53062 -0.52733 -0.52512 -0.52138 -0.43028 -0.41272 -0.40806 -0.39782 -0.39235 -0.37860 -0.33027 -0.32521 -0.32479 -0.32143 -0.31901 -0.31519 0.00956 0.04435 0.05454 0.07108 0.08176 0.10564 0.10948 0.11952 0.12204 0.14597 0.15106 0.15459 0.15762 0.16408 0.17170 0.18317 0.19460 0.19708 0.21107 0.22334 0.23102 0.23163 0.24588 0.25341 0.26287 0.27455 0.27657 0.28252 0.28579 0.29032 0.30806 0.33399 0.39637 0.43835 0.44423 0.46561 0.49272 0.50347 0.51535 0.53744 0.54131 0.56988 0.58191 0.60338 0.61050 0.62301 0.62834 0.65581 0.92825 0.94065 0.95432 0.97458 0.98206 0.99040 0.99245 0.99974 1.01450 1.03407 1.04994 1.05939 1.07126 1.08159 1.08957 1.11087 1.11710 1.12486 1.19556 1.22071 1.24134 1.26670 1.27564 1.28081 1.29062 1.32224 1.32643 1.34214 1.35957 1.39487 1.41061 1.41883 1.43455 1.44644 1.47124 1.50604 1.58279 1.59905 1.60718 1.61930 1.62197 1.64658 1.70067 1.71009 1.74039 1.77390 1.79532 1.82703 2.01974 2.02544 2.03093 2.03494 2.04448 2.24836 2.26270 2.30987 2.31665 2.34291 2.37045 2.43426 2.57335 2.57406 2.58350 2.58743 2.60464 2.68950 2.70872 2.71797 2.74108 2.76136 2.76760 2.81033 3.06110 3.08409 3.08654 3.09131 3.09970 3.10740 3.12951 3.13280 3.13982 3.15274 3.18400 3.20425 3.27859 3.30083 3.31350 3.32224 3.33257 3.36187 3.67040 3.69291 3.71195 3.71407 3.72093 3.75718 3.88880 3.89741 3.90280 3.91021 3.92803 3.94175 4.99054 4.99436 5.00382 5.01178 5.04261 5.06197 5.33532 5.35969 5.40233 5.42054 5.42963 5.47287 5.63654 5.64251 5.65606 5.66244 5.69230 5.73298 49.87367 49.88501 49.89306 49.90285 49.91160 49.95296 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 -0.728263 0.402492 0.316315 0.406137 0.407684 0.312015 -0.750638 0.336456 -0.741472 0.427233 0.421003 0.316983 -0.722516 0.312378 -0.819778 0.418555 -0.731631 0.417046 -0.00000 -4.7022 -3.2062 0.1295 5.6927 -39.6096 -41.5191 -37.8533 0.8722 -11.9440 -7.5841 0.0511 -1.8584 1.8074 0.8722 -11.9440 -7.5841 -96.8475 -11.0943 0.4115 -16.4073 1.8897 3.8830 19.6623 -18.4481 -0.6808 -2.7873 -811.1059 -504.2149 -171.7864 3.1805 -44.5355 6.2843 -30.1660 -36.0409 -34.2649 -213.3815 -172.7194 -103.8734 -9.4922 -40.7742 1.5854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 Electronicspectrum 6Agua-solo CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8773054 RMSD=1.489e-09 PG=C01[X(H12O6)] 0 -1.3579754088 -0.3725290284 2.2790086208 0 -1.3487191526 -0.7993754637 1.3948514667 0 -1.5778627371 -1.078545462 2.8991644811 0 1.6153075797 -0.3309468495 0.6143962995 0 -1.4762427565 0.0439475364 -1.3900045514 0 1.3501342414 2.2219293567 -1.6937335752 0 -1.0377113431 -1.3206902319 -0.3023985193 0 -1.2407491234 -2.223462061 -0.5769433766 0 1.3378591969 0.3017947574 2.3039572328 0 0.3901488468 0.0564235695 2.3951476344 0 -0.0517466576 -1.2339028978 -0.3314857938 0 1.8038257782 -0.2448187387 2.9484534893 0 -1.5540337185 0.8231241596 -1.9825909472 0 -2.047333662 1.4784867552 -1.4740761172 0 1.618970583 -0.724056308 -0.2844595388 0 1.5564834066 0.0369018328 -0.9002778854 0 1.1668406062 1.3642765457 -2.0963967694 0 0.1878124402 1.2742520863 -2.0761921653 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:-1.358,-.3725,2.279;-1.3487,-.7994,1.3949;-1.5779,-1.0785,2.8992;1.6153,-.3309,.6144;-1.4762,.0439,-1.39;1.3501,2.2219,-1.6937;-1.0377,-1.3207,-.3024;-1.2407,-2.2235,-.5769;1.3379,.3018,2.304;.3901,.0564,2.3951;-.0517,-1.2339,-.3315;1.8038,-.2448,2.9485;-1.554,.8231,-1.9826;-2.0473,1.4785,-1.4741;1.619,-.7241,-.2845;1.5565,.0369,-.9003;1.1668,1.3643,-2.0964;.1878,1.2743,-2.0762; 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 CONF19 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 30 287.7503689883 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) -0.0136609719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981844 0.000000 0.965092 1.547062 0.000000 3.407796 3.100643 3.996925 0.000000 3.694469 2.912538 4.434782 3.703492 0.000000 5.463310 5.094257 6.368753 3.451805 3.581098 0.000000 2.768617 1.802541 3.255826 2.976342 1.799287 4.493081 0.000000 3.405313 2.434678 3.675297 3.627391 2.420263 5.265112 0.965192 0.000000 2.779003 3.042491 3.280403 1.825365 4.650915 4.434929 3.881866 4.617979 0.000000 1.803726 2.180974 2.327071 2.195938 4.220302 4.725456 3.348430 4.085466 0.983198 0.000000 3.043498 2.202542 3.576348 2.118748 2.186905 3.970361 0.990204 1.566271 3.351855 3.048728 0.000000 3.234417 3.558055 3.483295 2.343241 5.446508 5.276418 4.449705 5.060918 0.965032 1.547700 3.896080 0.000000 4.430492 3.752569 5.239127 4.256871 0.982001 3.236400 2.772287 3.369819 5.197050 4.851007 3.035519 6.060604 0.000000 4.241122 3.729271 5.087637 4.588105 1.546323 3.484788 3.198055 3.893565 5.207463 4.788995 3.555972 6.112281 0.965107 0.000000 3.944255 3.410710 4.525579 0.981066 3.375264 3.276760 2.722913 3.242185 2.798445 3.049499 1.747413 3.273464 3.917317 4.439389 0.000000 4.332386 3.795679 5.050159 1.559811 3.072020 2.333773 2.988371 3.610859 3.222590 3.495790 2.127175 3.866947 3.385980 3.923635 0.980915 0.000000 5.341850 4.816456 6.201323 3.228514 3.037787 0.965040 3.909927 4.580076 4.530036 4.742120 3.369036 5.333428 2.776500 3.275858 2.801548 1.828783 0.000000 4.906029 4.325391 5.779917 3.442916 2.180271 1.547695 3.373719 4.064793 4.631845 4.638634 3.064675 5.492371 1.801751 2.323819 3.041670 2.187937 0.983366 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:-2.2496,-1.2897,-.623;-1.5272,-1.4271,.0276;-3.0444,-1.6316,-.1954;-.6879,1.5181,.5129;1.3841,-1.5096,.007;2.2643,1.7205,-1.2643;-.0585,-1.3373,1.0686;-.0542,-1.757,1.9378;-2.1176,1.4862,-.6216;-2.2621,.5139,-.6428;-.0199,-.3609,1.2285;-2.8995,1.8487,-.1874;2.178,-1.4386,-.5665;1.8883,-1.7397,-1.4365;.0584,1.3823,1.135;.8691,1.4626,.5886;2.4039,1.3234,-.3959;2.3728,.3525,-.5487; 1.8305997 1.1664856 0.8851974 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= 2.10D-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 -458.881961006866 -458.893936101779 -0.011975094913 -458.893993733300 -0.000057631521 -458.894005414032 -0.000011680731 -458.894011810174 -0.000006396143 -458.894011853213 -0.000000043038 -458.894011859720 -0.000000006507 -458.894011860008 -0.000000000288 -458.894011860 8 4.572462484912e+02 -1.660779975321e+03 4.568950459197e+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. PT431.800S Fri Sep 30 02:57:50 2022 -19.13010 -19.12463 -19.12428 -19.12264 -19.12217 -19.11227 -1.02622 -1.01605 -1.01124 -1.00592 -1.00304 -0.99021 -0.54416 -0.53636 -0.52941 -0.52615 -0.52398 -0.52019 -0.43034 -0.41292 -0.40825 -0.39813 -0.39261 -0.37896 -0.33037 -0.32545 -0.32504 -0.32167 -0.31927 -0.31542 0.00850 0.04288 0.05292 0.06920 0.07989 0.10423 0.10787 0.11867 0.12117 0.14504 0.15004 0.15301 0.15620 0.16245 0.16981 0.18122 0.19247 0.19551 0.20878 0.22149 0.22783 0.22807 0.24358 0.25027 0.25939 0.26961 0.27451 0.27917 0.28395 0.28845 0.30077 0.32347 0.37788 0.42097 0.43242 0.44865 0.45849 0.47665 0.49034 0.49810 0.50234 0.51677 0.52112 0.54763 0.55508 0.56203 0.57262 0.57901 0.58868 0.61565 0.64276 0.66354 0.67046 0.68989 0.71568 0.72251 0.72681 0.75122 0.76123 0.76733 0.79714 0.81348 0.82067 0.83225 0.83673 0.84994 0.85488 0.87292 0.88399 0.90009 0.90428 0.91726 0.93547 0.94075 0.95124 0.96457 0.97266 0.98255 0.99809 1.01491 1.02482 1.02578 1.03965 1.04344 1.06339 1.07767 1.09218 1.09692 1.10914 1.11450 1.12187 1.12544 1.13089 1.18014 1.19330 1.20102 1.21733 1.22389 1.24644 1.25065 1.26671 1.28670 1.30294 1.32265 1.34045 1.36812 1.40842 1.41542 1.42465 1.43070 1.48362 1.48771 1.51259 1.53589 1.55308 1.57015 1.57374 1.58161 1.59919 1.61810 1.63943 1.64907 1.67301 1.69786 1.76616 1.77617 1.80518 1.89934 1.91096 1.94335 2.03430 2.16422 2.16939 2.18379 2.19116 2.22984 2.31735 2.34746 2.67838 2.70012 2.72790 2.73532 2.75548 2.76890 2.78541 2.79495 2.79872 2.85622 2.88282 2.93298 3.03668 3.08870 3.09736 3.13413 3.14494 3.16812 3.20451 3.23007 3.23924 3.25368 3.26725 3.29966 3.30957 3.32150 3.32789 3.39603 3.40689 3.43003 3.43370 3.44193 3.45160 3.46629 3.49402 3.50775 3.52055 3.53000 3.54492 3.55000 3.57413 3.62452 3.73676 3.78681 3.81317 3.82296 3.85088 3.89200 4.00782 4.02094 4.03383 4.05668 4.06876 4.12603 4.13074 4.15727 4.16772 4.18838 4.21187 4.22777 4.30011 4.32230 4.34296 4.35515 4.36137 4.40473 4.63393 4.64334 4.64531 4.64757 4.65796 4.74586 4.82892 4.85042 4.85484 4.86463 4.88332 4.90528 5.01730 5.02236 5.02286 5.03259 5.05558 5.13771 5.14246 5.15064 5.15544 5.19722 5.20121 5.25457 5.26214 5.26920 5.29346 5.29754 5.30533 5.32431 5.33129 5.34230 5.35306 5.36858 5.38337 5.38862 5.40557 5.40964 5.42402 5.44854 5.45493 5.57841 5.58105 5.58354 5.58737 5.59831 5.60769 5.61103 5.64637 5.68254 5.69788 5.72349 5.72977 5.74599 5.77820 5.78197 5.82432 5.86997 5.90848 5.91779 6.92203 6.94137 6.95762 6.97727 6.97890 6.98906 7.00040 7.02950 7.03139 7.06785 7.07535 7.14924 14.35695 14.36195 14.36937 14.37189 14.37971 14.38254 14.38803 14.39143 14.39688 14.40025 14.40829 14.44035 14.44737 14.45280 14.45882 14.46314 14.49121 14.50211 14.66884 14.67145 14.67376 14.68060 14.68528 14.71790 15.04629 15.06342 15.06447 15.06806 15.07202 15.07716 49.99801 50.00441 50.01050 50.01717 50.04823 50.06874 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 -0.771368 0.468084 0.290858 0.457510 0.477982 0.284471 -0.779987 0.296124 -0.775472 0.487027 0.496860 0.288898 -0.770587 0.286079 -0.915093 0.463319 -0.767356 0.482649 -0.00000 -4.4534 -3.0952 0.1437 5.4253 -39.1666 -41.0137 -37.4322 0.8509 -11.3439 -7.2943 0.0375 -1.8095 1.7720 0.8509 -11.3439 -7.2943 -92.5546 -10.1748 0.5910 -15.7452 1.7696 3.8696 18.9127 -17.8778 -0.5715 -2.6534 -804.6435 -502.4346 -169.6695 3.3086 -42.2426 5.8123 -29.9440 -34.5625 -32.7779 -210.1886 -172.1310 -102.0144 -8.0884 -39.2423 1.6571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940119 RMSD=8.905e-09 Dipole=-1.1444477,-0.8396245,1.5941354 Quadrupole=-3.6404177,8.0067121,-4.3662944,3.5005503,2.5492931,-5.9790741 PG=C01 [X(H12O6)] 0 -1.3579754088 -0.3725290284 2.2790086208 0 -1.3487191526 -0.7993754637 1.3948514667 0 -1.5778627371 -1.078545462 2.8991644811 0 1.6153075797 -0.3309468495 0.6143962995 0 -1.4762427565 0.0439475364 -1.3900045514 0 1.3501342414 2.2219293567 -1.6937335752 0 -1.0377113431 -1.3206902319 -0.3023985193 0 -1.2407491234 -2.223462061 -0.5769433766 0 1.3378591969 0.3017947574 2.3039572328 0 0.3901488468 0.0564235695 2.3951476344 0 -0.0517466576 -1.2339028978 -0.3314857938 0 1.8038257782 -0.2448187387 2.9484534893 0 -1.5540337185 0.8231241596 -1.9825909472 0 -2.047333662 1.4784867552 -1.4740761172 0 1.618970583 -0.724056308 -0.2844595388 0 1.5564834066 0.0369018328 -0.9002778854 0 1.1668406062 1.3642765457 -2.0963967694 0 0.1878124402 1.2742520863 -2.0761921653