Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization basicity/ CONF186 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3331,-1.1003,-.5543;-2.674,-.4132,.0562;-3.0603,-1.7187,-.6817;2.1879,1.1608,.7044;1.396,-1.8579,.0177;-.942,-1.7216,.3662;-2.9767,.9493,1.1612;-3.6597,.8153,1.8264;1.3221,1.6593,.4662;.585,1.2741,1.1039;-3.2198,1.7655,.7107;1.1034,1.3658,-.4934;2.2067,-1.7112,-.5077;1.913,-1.1123,-1.2061;3.3868,.2432,.9391;3.0546,-.5502,.4498;-.1637,-1.865,.947;-.3792,-2.6339,1.4854;-.3466,.6449,2.0235;-1.2658,.8667,1.7732;-.2588,-.3042,1.783;-1.5921,.4989,-2.6575;-1.9207,-.1121,-1.9653;-1.5605,-.0322,-3.4583;.9289,.8229,-1.9006;1.3469,1.4151,-2.535;-.0152,.7284,-2.1964;3.3701,-.0125,1.8682; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228898/Gau-16509.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228898/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF186 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 17 8 11 20 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9804 0.963 1.78 1.7713 1.7801 1.0271 1.5279 0.9771 1.8156 0.9817 0.9628 0.9634 1.819 1.048 1.0272 1.4524 1.5183 0.9658 1.7273 0.9896 0.9638 0.9631 1.7732 0.9781 0.983 0.98 0.9615 1.6589 0.9633 0.9939 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 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 A36 2 2 2 3 3 6 2 2 2 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 20 11 20 20 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 26 27 27 105.6583 101.2023 100.7202 115.7486 115.3841 115.1314 116.2951 113.6493 90.8087 105.1856 115.3689 115.6668 105.8647 104.9196 108.2801 103.2788 102.1313 97.664 98.1746 107.0869 104.9637 112.1898 118.7852 106.4969 105.6655 96.1891 115.2865 110.0356 101.8969 103.8993 104.7701 102.0458 106.0596 109.9222 114.7715 105.9414 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|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 1 9 9 13 7 17 1 22 1 9 13 1 9 9 13 7 17 1 22 2 4 5 6 10 12 16 20 21 23 27 2 4 5 6 10 12 16 20 21 23 27 7 15 17 17 19 25 15 19 19 22 25 7 15 17 17 19 25 15 19 19 22 25 4 5 4 9 5 1 7 6 2 4 6 4 5 4 9 5 1 7 6 2 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.2479 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 171.6577 172.7084 169.5383 176.1525 182.3078 169.8862 168.6862 170.7966 171.555 177.5265 178.5959 177.5967 175.2106 173.065 176.2662 186.9933 186.756 181.2867 190.842 182.0356 178.8521 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 6 6 6 23 23 23 2 2 2 3 3 3 23 23 23 2 2 3 3 6 6 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 14 14 14 16 16 16 5 5 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 8 11 20 8 11 20 8 11 20 5 18 21 5 18 21 5 18 21 24 27 24 27 24 27 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 25.7211 -99.397 143.6277 -95.9199 138.962 21.9867 147.4382 22.32 -94.6553 -128.2513 95.4477 -20.9905 119.0735 -17.2275 -133.6657 -22.9784 -159.2794 84.2825 -157.8946 92.3537 -44.276 -154.0276 95.6483 -14.1034 80.626 -24.8795 -161.4304 93.0641 -34.744 -140.2495 74.9368 -32.5045 -37.3828 -144.8242 -166.4144 -56.6671 -55.5042 54.243 -91.312 147.6195 157.3708 36.3023 -60.7773 47.4589 43.5568 151.793 28.0634 153.3217 -74.3557 127.4345 -107.3072 25.0154 19.9697 131.5567 -93.8016 17.7853 156.4563 -91.9568 -57.8936 179.6065 -166.9382 70.5619 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|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 321 A 312 A 476 321 618.9522508377 28 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= 312 RedAO= T EigKep= 1.69D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00169 0.00229 0.00278 0.00335 0.00380 0.00428 0.00509 0.00596 0.00836 0.00849 0.01081 0.01507 0.01627 0.01746 0.02172 0.02361 0.02495 0.02748 0.03025 0.03083 0.03260 0.03639 0.03674 0.04093 0.04279 0.04436 0.04691 0.04750 0.05046 0.05113 0.05331 0.05589 0.05659 0.05808 0.06015 0.06081 0.06215 0.06332 0.06482 0.06597 0.06775 0.07032 0.07203 0.07685 0.07818 0.08114 0.08220 0.08538 0.08712 0.09069 0.09908 0.10035 0.10588 0.11332 0.11948 0.12187 0.13824 0.16651 0.35906 0.40372 0.41585 0.44804 0.47463 0.47783 0.48875 0.50058 0.50762 0.51076 0.51224 0.53220 0.54726 0.54776 0.54832 0.54889 0.55079 0.55434 0.56791 -3.80138338e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.85596 1.82482 3.37551 3.37097 3.39426 1.92515 2.98731 1.85095 3.45473 1.85878 1.82653 1.82684 3.41437 1.97351 1.91958 2.79132 2.98757 1.84450 3.34820 1.86879 1.82551 1.82410 3.39715 1.85334 1.85834 1.85771 1.82421 3.21630 1.82484 1.87539 1.85087 1.82533 1.77101 2.07041 2.00009 1.91036 2.05081 1.97978 1.52980 1.84175 2.02068 2.03908 1.85023 1.83361 1.87623 1.81449 1.79235 1.68554 1.67392 1.94114 1.84531 1.95798 2.11022 1.77023 1.85410 1.65016 2.06998 1.94141 1.80935 1.82694 1.83950 1.86906 1.91225 1.99565 2.02090 1.86230 2.94909 2.96367 3.02958 2.88068 3.07479 3.13532 2.93370 3.00364 2.99946 3.03113 3.07831 3.09654 3.06378 3.09229 3.06928 3.08075 3.29044 3.32937 3.15784 3.30615 3.21883 3.13909 0.53119 -1.67404 2.57045 -1.69760 2.38036 0.34166 2.64040 0.43518 -1.60352 -2.07303 1.76753 -0.31803 2.15570 -0.28692 -2.37248 -0.23008 -2.67270 1.52492 -2.71001 1.52699 -0.72901 -2.77520 1.67211 -0.37408 1.56398 -0.34295 -2.65480 1.72145 -0.42563 -2.33256 1.27391 -0.60940 -0.66473 -2.54804 -2.91518 -0.96219 -0.98138 0.97161 -1.59111 2.46829 2.76174 0.53795 -1.16589 0.77741 0.65935 2.60264 0.66585 2.90450 -1.05616 2.38937 -1.65517 0.66736 0.17673 2.16280 -1.79240 0.19367 2.56210 -1.73502 -0.92742 3.09350 -2.90509 1.11583 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00002 -0.00027 -0.00115 -0.00028 0.00012 -0.00043 0.00000 0.00037 0.00008 -0.00000 -0.00001 -0.00047 0.00013 -0.00017 -0.00036 0.00115 0.00008 -0.00159 0.00011 -0.00003 -0.00002 0.00095 0.00001 -0.00010 0.00006 -0.00001 -0.00096 -0.00003 0.00009 -0.00006 -0.00122 0.00006 -0.00503 0.00100 0.00538 -0.00181 0.00021 -0.00036 0.00001 0.00066 0.00122 0.00020 -0.00027 -0.00010 0.00014 0.00094 -0.00017 -0.00002 0.00024 0.00018 -0.00432 0.00112 -0.00034 0.00006 -0.00083 0.00346 -0.00000 0.00085 -0.00007 0.00016 -0.00219 0.00109 0.00054 -0.00007 0.00001 0.00022 -0.00023 0.00006 0.00151 0.00086 0.00045 0.00039 0.00007 -0.00121 -0.00165 -0.00067 0.00021 -0.00094 0.00022 0.00009 0.00023 0.00062 -0.00005 -0.00032 0.00089 0.00037 0.00068 -0.00443 -0.00298 -0.00422 0.00247 0.00392 0.00269 -0.00306 -0.00161 -0.00285 -0.00239 0.00103 -0.00271 0.00145 0.00487 0.00113 -0.00102 0.00240 -0.00135 0.00395 0.00381 0.00442 0.00429 0.00394 0.00380 -0.00297 -0.00385 -0.00510 -0.00597 -0.00320 -0.00408 -0.00182 -0.00204 -0.00159 -0.00182 0.00090 0.00137 0.00089 0.00136 0.00460 0.00396 0.00460 0.00397 0.00086 0.00129 0.00106 0.00149 -0.00225 -0.00592 -0.00025 -0.00218 -0.00585 -0.00017 -0.00091 -0.00097 0.00383 0.00377 0.00364 0.00357 -0.00456 -0.00525 -0.00414 -0.00483 -0.00005 -0.00002 0.00006 0.00121 0.00036 -0.00005 0.00014 -0.00001 -0.00029 -0.00006 0.00001 0.00001 0.00055 -0.00022 0.00016 0.00064 -0.00113 -0.00006 0.00188 -0.00013 0.00003 0.00003 -0.00093 -0.00002 0.00010 -0.00005 0.00001 0.00079 0.00002 -0.00007 -0.00001 0.00142 -0.00043 0.00537 -0.00097 -0.00561 0.00192 -0.00008 0.00035 0.00000 -0.00058 -0.00155 -0.00018 0.00025 0.00008 -0.00016 -0.00133 0.00002 0.00006 -0.00020 -0.00015 0.00410 -0.00089 0.00067 -0.00011 0.00073 -0.00378 0.00022 -0.00096 0.00007 -0.00016 0.00228 -0.00122 -0.00040 0.00024 0.00001 -0.00014 0.00038 -0.00012 -0.00139 -0.00091 -0.00049 -0.00041 -0.00010 0.00130 0.00178 0.00054 0.00002 0.00104 -0.00023 -0.00011 -0.00017 -0.00053 -0.00001 0.00005 -0.00087 -0.00033 -0.00077 0.00432 0.00263 0.00421 -0.00300 -0.00470 -0.00312 0.00279 0.00110 0.00268 0.00251 -0.00097 0.00317 -0.00161 -0.00508 -0.00094 0.00076 -0.00272 0.00143 -0.00419 -0.00396 -0.00498 -0.00476 -0.00419 -0.00397 0.00307 0.00405 0.00532 0.00630 0.00323 0.00421 0.00206 0.00220 0.00181 0.00195 -0.00054 -0.00100 -0.00056 -0.00103 -0.00469 -0.00443 -0.00469 -0.00442 -0.00109 -0.00146 -0.00137 -0.00175 0.00285 0.00646 0.00086 0.00251 0.00612 0.00052 0.00045 0.00071 -0.00408 -0.00381 -0.00370 -0.00343 0.00491 0.00518 0.00453 0.00480 0.00000 0.00001 -0.00021 0.00007 0.00008 0.00007 -0.00028 -0.00000 0.00008 0.00002 0.00000 0.00000 0.00008 -0.00009 -0.00001 0.00028 0.00003 0.00003 0.00029 -0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00000 0.00002 -0.00006 0.00020 -0.00037 0.00035 0.00001 -0.00022 0.00011 0.00013 -0.00001 0.00001 0.00009 -0.00033 0.00002 -0.00002 -0.00002 -0.00002 -0.00039 -0.00016 0.00004 0.00004 0.00004 -0.00022 0.00025 0.00033 -0.00005 -0.00010 -0.00032 0.00021 -0.00011 0.00000 0.00000 0.00009 -0.00014 0.00014 0.00017 0.00003 0.00008 0.00015 -0.00007 0.00012 -0.00005 -0.00003 -0.00002 -0.00002 0.00010 0.00014 -0.00013 0.00023 0.00009 -0.00002 -0.00001 0.00006 0.00008 -0.00006 -0.00028 0.00002 0.00004 -0.00009 -0.00011 -0.00035 -0.00001 -0.00053 -0.00078 -0.00043 -0.00027 -0.00051 -0.00017 0.00012 0.00006 0.00046 -0.00015 -0.00020 0.00020 -0.00027 -0.00032 0.00008 -0.00024 -0.00015 -0.00055 -0.00046 -0.00026 -0.00017 0.00009 0.00020 0.00023 0.00034 0.00003 0.00013 0.00024 0.00015 0.00022 0.00013 0.00036 0.00037 0.00033 0.00034 -0.00010 -0.00046 -0.00009 -0.00046 -0.00023 -0.00017 -0.00032 -0.00026 0.00059 0.00054 0.00062 0.00033 0.00027 0.00035 -0.00046 -0.00025 -0.00025 -0.00004 -0.00006 0.00014 0.00035 -0.00007 0.00039 -0.00003 1.85597 1.82483 3.37530 3.37104 3.39434 1.92522 2.98703 1.85094 3.45481 1.85880 1.82653 1.82684 3.41444 1.97342 1.91957 2.79161 2.98760 1.84453 3.34849 1.86877 1.82551 1.82411 3.39717 1.85334 1.85834 1.85771 1.82422 3.21612 1.82484 1.87542 1.85081 1.82553 1.77064 2.07076 2.00010 1.91013 2.05092 1.97991 1.52979 1.84176 2.02077 2.03875 1.85026 1.83359 1.87621 1.81447 1.79196 1.68539 1.67396 1.94118 1.84535 1.95775 2.11046 1.77056 1.85405 1.65006 2.06966 1.94162 1.80923 1.82694 1.83950 1.86916 1.91212 1.99579 2.02107 1.86233 2.94917 2.96382 3.02951 2.88080 3.07473 3.13528 2.93368 3.00362 2.99956 3.03126 3.07819 3.09677 3.06387 3.09228 3.06927 3.08080 3.29053 3.32931 3.15756 3.30617 3.21887 3.13900 0.53108 -1.67439 2.57044 -1.69813 2.37958 0.34123 2.64013 0.43466 -1.60369 -2.07292 1.76759 -0.31757 2.15555 -0.28712 -2.37229 -0.23034 -2.67302 1.52500 -2.71024 1.52684 -0.72956 -2.77566 1.67185 -0.37425 1.56408 -0.34275 -2.65457 1.72179 -0.42560 -2.33243 1.27415 -0.60925 -0.66451 -2.54790 -2.91481 -0.96182 -0.98105 0.97195 -1.59121 2.46782 2.76165 0.53750 -1.16612 0.77724 0.65903 2.60239 0.66644 2.90504 -1.05554 2.38969 -1.65490 0.66770 0.17627 2.16255 -1.79265 0.19363 2.56203 -1.73487 -0.92707 3.09342 -2.90470 1.11579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001248 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.895438e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 17 8 11 20 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9821 0.9657 1.7862 1.7838 1.7962 1.0187 1.5808 0.9795 1.8282 0.9836 0.9666 0.9667 1.8068 1.0443 1.0158 1.4771 1.581 0.9761 1.7718 0.9889 0.966 0.9653 1.7977 0.9807 0.9834 0.9831 0.9653 1.702 0.9657 0.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 2 2 2 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 20 11 20 20 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.0471 104.5834 101.4715 118.6258 114.5968 109.4553 117.503 113.433 87.6512 105.5246 115.7766 116.8305 106.0106 105.0579 107.4999 103.9629 102.6942 96.5745 95.9083 111.2193 105.7288 112.1838 120.9066 101.4264 106.2321 94.5471 118.601 111.2344 103.668 104.6757 105.3956 107.0894 109.564 114.3424 115.7889 106.7021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 1 9 9 13 7 17 1 22 1 9 13 1 9 9 13 7 17 1 2 4 5 6 10 12 16 20 21 23 27 2 4 5 6 10 12 16 20 21 23 7 15 17 17 19 25 15 19 19 22 25 7 15 17 17 19 25 15 19 19 22 4 5 4 9 5 1 7 6 2 4 6 4 5 4 9 5 1 7 6 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8057 173.5821 165.051 176.1723 179.6404 168.0885 172.0957 171.8565 173.6707 176.3744 177.4185 175.5416 177.1754 175.857 176.5138 188.5284 190.7589 180.9311 189.4285 184.4253 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 3 6 6 6 23 23 23 2 2 2 3 3 3 23 23 23 2 2 3 3 6 6 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 14 14 14 16 16 16 5 5 6 6 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 8 11 20 8 11 20 8 11 20 5 18 21 5 18 21 5 18 21 24 27 24 27 24 27 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 30.4347 -95.9155 147.2759 -97.2655 136.3843 19.5757 151.2839 24.9337 -91.8749 -118.7761 101.272 -18.222 123.5125 -16.4394 -135.9334 -13.1824 -153.1344 87.3717 -155.2719 87.4902 -41.7693 -159.0072 95.8047 -21.4332 89.6096 -19.6496 -152.1087 98.6321 -24.3868 -133.646 72.9894 -34.9161 -38.0863 -145.9918 -167.0273 -55.1292 -56.229 55.6691 -91.1641 141.4224 158.236 30.8225 -66.8006 44.542 37.7778 149.1204 38.1504 166.4154 -60.5134 136.9006 -94.8344 38.2369 10.126 123.9195 -102.6968 11.0967 146.7974 -99.4092 -53.137 177.2443 -166.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262026650 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3331,-1.1003,-.5543;-2.674,-.4132,.0562;-3.0603,-1.7187,-.6817;2.1879,1.1608,.7044;1.396,-1.8579,.0177;-.942,-1.7216,.3662;-2.9767,.9493,1.1612;-3.6597,.8153,1.8264;1.3221,1.6593,.4663;.5851,1.2741,1.1039;-3.2198,1.7655,.7107;1.1034,1.3658,-.4934;2.2067,-1.7112,-.5077;1.913,-1.1123,-1.2061;3.3868,.2432,.9391;3.0546,-.5502,.4498;-.1637,-1.865,.947;-.3792,-2.6339,1.4855;-.3466,.6449,2.0235;-1.2658,.8667,1.7732;-.2588,-.3042,1.783;-1.5921,.4989,-2.6575;-1.9207,-.1121,-1.9653;-1.5605,-.0322,-3.4583;.9289,.8229,-1.9006;1.3469,1.4151,-2.535;-.0152,.7284,-2.1964;3.3701,-.0125,1.8682; 0.000000 0.980354 0.000000 0.962992 1.548567 0.000000 5.209306 5.151267 6.144619 0.000000 3.848081 4.318971 4.513020 3.195494 0.000000 1.780020 2.192623 2.363292 4.268380 2.367794 0.000000 2.749167 1.780123 3.243617 5.189112 5.320581 3.450436 0.000000 3.331211 2.369419 3.615331 5.964276 5.998102 3.994187 0.962750 0.000000 4.692371 4.520230 5.651069 1.027070 3.546524 4.070291 4.412175 5.232671 0.000000 4.111408 3.816544 5.043214 1.655808 3.412826 3.442488 3.577007 4.330140 1.048014 0.000000 3.255670 2.339435 3.755474 5.441463 5.908919 4.179331 0.963430 1.530039 4.549783 3.856567 0.000000 4.230238 4.211322 5.185116 1.628856 3.277096 3.801921 4.422472 5.326456 1.027164 1.681875 4.505522 0.000000 4.580981 5.081704 5.269880 3.117305 0.977135 3.267754 6.060596 6.800377 3.618207 3.760215 6.558877 3.268848 0.000000 4.295893 4.808605 5.037513 2.982019 1.523505 3.315815 5.810633 6.630710 3.290573 3.576993 6.188847 2.702650 0.965791 0.000000 6.062395 6.159786 6.931136 1.527851 3.037543 4.788228 6.406400 7.125100 2.547915 2.989947 6.783572 2.920019 2.702818 2.934484 0.000000 5.508057 5.743728 6.327541 1.934816 2.155856 4.165606 6.255520 6.988653 2.807843 3.139271 6.693226 2.892805 1.727289 2.088358 0.989559 0.000000 2.746870 3.033613 3.326343 3.839848 1.815585 0.981718 3.984874 4.492123 3.854874 3.231040 4.751461 3.757479 2.785428 3.084701 4.129213 3.511900 0.000000 3.214092 3.498581 3.566873 4.647529 2.430587 1.549787 4.437476 4.772252 4.729175 4.043257 5.293743 4.702286 3.392768 3.848912 4.770585 4.147923 0.963060 0.000000 3.692842 3.225862 4.502065 2.903421 3.650192 2.949832 2.784540 3.323293 2.497731 1.452381 3.351767 2.992805 4.298511 4.315526 3.908374 3.933584 2.737145 3.322794 0.000000 3.228864 2.563001 3.991335 3.627231 4.194054 2.963707 1.818993 2.395045 3.005613 2.009840 2.398970 3.316557 4.889338 4.785091 4.767666 4.735469 3.059281 3.622500 0.978093 0.000000 3.224858 2.970952 3.990473 3.048946 2.875560 2.117371 3.056922 3.580620 2.844072 1.914254 3.768401 3.134751 3.647699 3.782167 3.781826 3.580068 1.773174 2.351697 0.983010 1.544312 0.000000 2.744043 3.060477 3.313110 5.101862 4.651897 3.807306 4.086797 4.947700 4.426874 4.414664 3.949483 3.563721 4.892544 4.121673 6.147365 5.687523 4.541022 5.333786 4.845995 4.457853 4.705362 0.000000 1.771317 2.178230 2.351040 5.062442 4.240405 2.997356 3.466461 4.273259 4.423398 4.197693 3.517669 3.673614 4.660183 4.034127 6.060623 5.547844 3.826434 4.543513 4.354421 3.919580 4.104701 0.979972 0.000000 3.189176 3.706342 3.578114 5.727301 4.914953 4.226467 4.930368 5.749145 5.154915 5.208070 4.833837 4.223854 5.071162 4.278315 6.624833 6.069659 4.971625 5.710058 5.655237 5.316327 5.407366 0.961474 1.537919 0.000000 4.018991 4.282297 4.884590 2.912957 3.329426 3.887583 4.964314 5.911484 2.540920 3.057640 4.991954 1.518304 3.161423 2.279413 3.800145 3.453772 4.065448 5.012591 4.130002 4.279642 4.031144 2.652069 2.999798 3.058570 0.000000 4.877836 5.121032 5.716539 3.356472 4.151086 4.847172 5.707259 6.666915 3.011316 3.720548 5.613648 2.056655 3.823981 2.911009 4.195706 3.960792 5.016555 5.961372 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5.500514 3.171231 3.396445 4.458446 2.202155 3.308416 2.399905 4.624946 4.138241 4.079423 5.014709 4.182136 4.133102 4.060418 1.701991 2.201485 2.220130 0.992416 1.571063 0.000000 6.445682 6.487038 7.308915 2.130166 3.378229 5.039818 6.634589 7.261184 3.099392 3.295556 7.077642 3.615763 3.226405 3.605764 0.966018 1.558557 4.211640 4.624905 3.944148 4.888565 3.788184 6.729956 6.554946 7.280266 4.609339 5.139800 5.355031 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 3.98019567e+00 -6.18402126e-01 6.29644459e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002130770 0.000245044 -0.000443735 -0.000354464 0.001808656 0.001556952 -0.002015261 -0.002195015 -0.000870907 -0.002139193 0.001590347 -0.000460075 -0.003081861 -0.000762051 0.002221964 -0.002049557 0.000327928 -0.001274951 0.002650386 -0.000941114 -0.000506155 -0.002506461 -0.000924660 0.002726964 0.000390477 0.000557158 0.000071816 0.001831528 0.001345606 -0.001652477 -0.000446674 0.002641251 -0.001942303 0.000418327 0.000271629 0.001718452 0.002606013 -0.001452759 -0.000587247 -0.001236394 0.003484134 -0.003243143 0.002028690 0.000147291 -0.000268676 -0.000124875 -0.000940233 -0.000555272 0.002412438 0.000399169 0.000095447 -0.000036116 -0.002188706 0.001475978 -0.000420354 -0.000037592 0.002295865 -0.002159761 0.000392410 -0.000333099 0.000230614 -0.001617306 -0.000267902 -0.000738554 0.002749383 0.000710796 -0.001224485 -0.002027776 0.002547295 -0.000168682 -0.001574794 -0.004210696 0.001453793 -0.002480295 0.000482531 0.001280562 0.001390989 -0.001918944 0.000172162 0.000047197 -0.000198221 0.001096932 -0.000255893 0.002829741 0.004210696 0.001635743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.769875751176 -688.769891183533 -0.000015432357 -688.769891272413 -0.000000088880 -688.769891320880 -0.000000048467 -688.769891326782 -0.000000005902 -688.769891326836 -0.000000000054 -688.769891326899 -0.000000000062 -688.769891327 7 6.863566841146e+02 -2.850367123446e+03 8.569922930756e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT15155.800S Tue Aug 1 12:26:28 2023 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.721761 0.424907 0.342937 0.480698 0.367994 0.392629 -0.652406 0.337468 -0.697493 0.524018 0.326504 0.498784 -0.651546 0.314586 -0.713079 0.405914 -0.718175 0.347132 -0.769083 0.427188 0.386579 -0.739397 0.413171 0.324530 -0.798679 0.340301 0.482351 0.323928 1.00000 -19.17561 -19.15107 -19.13911 -19.13833 -19.13546 -19.13485 -19.13154 -19.12923 -19.11776 -1.08103 -1.04205 -1.03176 -1.02834 -1.02460 -1.02214 -1.01358 -1.00816 -1.00067 -0.57531 -0.56936 -0.55367 -0.55068 -0.54702 -0.54602 -0.54057 -0.53660 -0.53366 -0.52682 -0.45303 -0.44443 -0.42600 -0.41973 -0.41372 -0.40425 -0.39520 -0.39380 -0.37929 -0.34534 -0.34288 -0.33876 -0.33543 -0.33500 -0.33103 -0.32770 -0.31889 -0.00097 0.02954 0.04067 0.04690 0.06802 0.07970 0.08196 0.09775 0.09997 0.11366 0.12023 0.12755 0.13070 0.13545 0.14030 0.14390 0.15369 0.16177 0.16688 0.17257 0.17716 0.17873 0.18925 0.19643 0.20510 0.21037 0.21178 0.22204 0.22686 0.23845 0.24159 0.24712 0.24846 0.25300 0.26015 0.26303 0.26716 0.27255 0.27693 0.28226 0.28457 0.29338 0.29891 0.31130 0.31277 0.32913 0.35914 0.37142 0.38540 0.39509 0.42837 0.44432 0.45287 0.46691 0.48504 0.49130 0.51094 0.51833 0.52520 0.53002 0.54627 0.55616 0.55774 0.56719 0.57632 0.59206 0.60762 0.60984 0.61881 0.63067 0.65040 0.65604 0.66541 0.67560 0.93097 0.94444 0.94925 0.95167 0.96637 0.97152 0.98440 0.99131 0.99578 1.00295 1.01545 1.02182 1.02756 1.04363 1.05783 1.06507 1.06949 1.07633 1.08174 1.09210 1.09833 1.10082 1.10646 1.11766 1.12047 1.14910 1.16355 1.19795 1.20809 1.22814 1.24861 1.25674 1.26581 1.27409 1.28157 1.30971 1.31589 1.32138 1.33991 1.35596 1.36256 1.37942 1.38900 1.39451 1.42408 1.43644 1.43985 1.45323 1.47872 1.51452 1.52073 1.53804 1.55151 1.56281 1.57301 1.58982 1.60470 1.60823 1.61518 1.62933 1.64000 1.65099 1.67132 1.70421 1.70724 1.72581 1.74096 1.74509 1.78526 1.82899 1.83738 1.85858 1.87726 1.97022 2.01073 2.01717 2.03229 2.03670 2.04972 2.10143 2.15838 2.20594 2.24876 2.25425 2.27678 2.30082 2.30578 2.34276 2.34804 2.36940 2.39398 2.42355 2.44690 2.55239 2.56078 2.57182 2.58809 2.59682 2.61903 2.64026 2.68460 2.68850 2.69781 2.71483 2.73949 2.74967 2.76103 2.78966 2.79673 2.83605 2.87176 2.90672 3.07510 3.07989 3.08121 3.10189 3.10320 3.11156 3.12319 3.12659 3.13509 3.14081 3.14580 3.15183 3.15685 3.17088 3.18008 3.21418 3.28088 3.28742 3.29172 3.29728 3.30883 3.31915 3.32742 3.33364 3.33593 3.36305 3.49744 3.67286 3.68134 3.68493 3.69941 3.71704 3.72689 3.73019 3.74403 3.86520 3.88622 3.89754 3.90430 3.90925 3.91088 3.92650 3.93438 3.94352 3.95714 4.97027 4.98008 4.99553 5.00661 5.00989 5.03009 5.04934 5.06709 5.16147 5.35602 5.38231 5.39644 5.40986 5.42351 5.45593 5.46401 5.51032 5.60079 5.63682 5.64999 5.65569 5.66248 5.67394 5.69792 5.70387 5.74265 5.76868 49.85146 49.86565 49.88193 49.90157 49.90480 49.91145 49.92188 49.95121 49.96678 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.719619 0.417949 0.343953 0.470275 0.370945 0.393230 -0.658361 0.340620 -0.644926 0.521236 0.327076 0.482362 -0.699209 0.356092 -0.706634 0.389277 -0.727726 0.352016 -0.770812 0.437681 0.376544 -0.743860 0.414315 0.325773 -0.790955 0.347723 0.468584 0.326454 1.00000 3.90498439e+00 -5.33782360e-01 1.98622449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9255 -1.3567 0.5048 10.0305 -29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381 9.7685 -1.5661 -8.2024 -3.4791 4.5774 -7.4381 154.6724 44.3018 18.2585 17.1394 -58.1158 -3.4080 38.7400 -16.8304 -3.0155 41.3593 -1257.1003 -616.7432 -469.3874 -61.0758 -29.9781 0.7105 -36.2929 23.1885 -68.4300 -227.4146 -279.1636 -195.0431 26.4942 27.2090 -23.9127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7698913 2.1E-9 7.494E-6 7.5316154,-6.7760562,-0.7555592,3.7728485,-2.1715407,-4.8931998 C01 [X(H19O9)] -3.9319252 -0.2142872 0.2594661 0.000014291 -0.000016607 0.000009699 -0.000002552 -0.000001935 0.000006748 -0.000002770 -0.000004238 0.000006774 0.000011062 -0.000003799 -0.000008911 -0.000000033 0.000004917 -0.000008490 0.000005982 0.000006477 -0.000006023 -0.000009085 -0.000011843 0.000000705 0.000001948 -0.000006464 0.000006914 -0.000006999 0.000008325 0.000000399 0.000005809 -0.000003846 -0.000007037 0.000002960 -0.000003263 0.000008701 -0.000009550 0.000002089 0.000001482 0.000006646 -0.000001308 0.000000554 -0.000005418 0.000010266 -0.000008302 0.000004745 0.000001848 -0.000004073 -0.000002616 0.000013364 -0.000009278 0.000013286 -0.000013944 0.000006002 0.000006509 0.000006490 0.000007604 -0.000013075 0.000011480 0.000001166 0.000003970 -0.000005802 0.000009147 0.000008360 0.000008610 -0.000002726 0.000000757 -0.000008128 0.000009618 -0.000008825 -0.000003767 0.000003639 -0.000005359 -0.000003884 0.000003407 0.000001506 0.000003888 -0.000012457 -0.000009429 -0.000002338 -0.000003425 -0.000015178 -0.000001657 -0.000002528 0.000003058 0.000015067 -0.000009309 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4281,-1.163,-.4582;-2.7462,-.4334,.1171;-3.1919,-1.7333,-.6129;2.2202,1.1927,.7927;1.297,-1.7281,-.135;-1.0184,-1.8366,.4076;-2.9996,1.0284,1.1296;-3.6844,.9866,1.8105;1.3707,1.6974,.5445;.609,1.283,1.1263;-3.1946,1.8233,.6151;1.1876,1.4463,-.4226;2.074,-1.4913,-.6824;1.7599,-.7441,-1.2263;3.4418,.2056,.9723;3.0583,-.5299,.4339;-.1832,-1.9512,.9144;-.2979,-2.7481,1.4469;-.3855,.5956,1.9751;-1.3005,.8295,1.7108;-.2886,-.3509,1.7265;-1.5141,.3199,-2.6005;-1.8695,-.2645,-1.8944;-1.5207,-.2154,-3.4038;1.0234,.871,-1.8859;1.4329,1.4107,-2.5741;.0916,.6945,-2.1785;3.4902,-.1298,1.877; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization basicity/ CONF186 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4281,-1.163,-.4582;-2.7462,-.4334,.1171;-3.1919,-1.7333,-.6129;2.2202,1.1927,.7927;1.297,-1.7281,-.135;-1.0184,-1.8366,.4076;-2.9996,1.0284,1.1296;-3.6844,.9866,1.8105;1.3707,1.6974,.5445;.609,1.283,1.1263;-3.1946,1.8233,.6151;1.1876,1.4463,-.4226;2.074,-1.4913,-.6824;1.7599,-.7441,-1.2263;3.4418,.2056,.9723;3.0583,-.5299,.4339;-.1832,-1.9512,.9144;-.2979,-2.7481,1.4469;-.3855,.5956,1.9751;-1.3005,.8295,1.7107;-.2886,-.3509,1.7265;-1.5141,.3199,-2.6005;-1.8695,-.2645,-1.8944;-1.5207,-.2154,-3.4038;1.0234,.871,-1.8859;1.4329,1.4107,-2.5741;.0916,.6945,-2.1785;3.4902,-.1298,1.877; Optimization basicity/ CONF186 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF186/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 17 8 11 20 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9821 0.9657 1.7862 1.7838 1.7962 1.0187 1.5808 0.9795 1.8282 0.9836 0.9666 0.9667 1.8068 1.0443 1.0158 1.4771 1.581 0.9761 1.7718 0.9889 0.966 0.9653 1.7977 0.9807 0.9834 0.9831 0.9653 1.702 0.9657 0.9924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 2 2 2 8 8 11 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 20 11 20 20 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 26 27 27 106.0471 104.5834 101.4715 118.6258 114.5968 109.4553 117.503 113.433 87.6512 105.5246 115.7766 116.8305 106.0106 105.0579 107.4999 103.9629 102.6942 96.5745 95.9083 111.2193 105.7288 112.1838 120.9066 101.4264 106.2321 94.5471 118.601 111.2344 103.668 104.6757 105.3956 107.0894 109.564 114.3424 115.7889 106.7021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 1 9 9 13 7 17 1 22 1 9 13 1 9 9 13 7 17 1 22 2 4 5 6 10 12 16 20 21 23 27 2 4 5 6 10 12 16 20 21 23 27 7 15 17 17 19 25 15 19 19 22 25 7 15 17 17 19 25 15 19 19 22 25 4 5 4 9 5 1 7 6 2 4 6 4 5 4 9 5 1 7 6 2 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8057 173.5821 165.051 176.1723 179.6404 168.0885 172.0957 171.8565 173.6707 176.3744 177.4185 175.5416 177.1754 175.857 176.5138 188.5284 190.7589 180.9311 189.4285 184.4253 179.8566 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 6 6 6 23 23 23 2 2 2 3 3 3 23 23 23 2 2 3 3 6 6 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 14 14 14 16 16 16 5 5 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 25 25 8 11 20 8 11 20 8 11 20 5 18 21 5 18 21 5 18 21 24 27 24 27 24 27 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 6 18 21 6 18 21 10 20 10 20 10 20 12 26 12 26 30.4347 -95.9155 147.2759 -97.2655 136.3843 19.5757 151.2839 24.9337 -91.8749 -118.7761 101.272 -18.222 123.5125 -16.4394 -135.9334 -13.1824 -153.1344 87.3717 -155.2719 87.4902 -41.7693 -159.0072 95.8047 -21.4332 89.6096 -19.6496 -152.1087 98.6321 -24.3868 -133.646 72.9894 -34.9161 -38.0863 -145.9918 -167.0273 -55.1292 -56.229 55.6691 -91.1641 141.4224 158.236 30.8225 -66.8006 44.542 37.7778 149.1204 38.1504 166.4154 -60.5134 136.9006 -94.8344 38.2369 10.126 123.9195 -102.6968 11.0967 146.7974 -99.4092 -53.137 177.2443 -166.4492 63.9321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00061 0.00098 0.00119 0.00152 0.00159 0.00175 0.00210 0.00248 0.00273 0.00320 0.00406 0.00432 0.00448 0.00504 0.00598 0.00635 0.00686 0.00742 0.00848 0.00922 0.00972 0.00981 0.01049 0.01116 0.01161 0.01200 0.01224 0.01266 0.01325 0.01394 0.01476 0.01593 0.01607 0.01634 0.01700 0.01805 0.01844 0.01923 0.02057 0.02460 0.02578 0.02667 0.02842 0.03083 0.03223 0.03660 0.03945 0.03979 0.04713 0.04911 0.05615 0.05691 0.05869 0.06554 0.06781 0.07208 0.08787 0.14128 0.30430 0.34946 0.36345 0.39417 0.42254 0.42991 0.43588 0.45573 0.45763 0.46358 0.46644 0.46691 0.52137 0.52379 0.52426 0.52594 0.52622 0.52645 0.52655 Angle between quadratic step and forces= 63.47 degrees. 1 2 0.00106800 0.00000078 0.00000052 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.85596 1.82482 3.37551 3.37097 3.39426 1.92515 2.98731 1.85095 3.45473 1.85878 1.82653 1.82684 3.41437 1.97351 1.91958 2.79132 2.98757 1.84450 3.34820 1.86879 1.82551 1.82410 3.39715 1.85334 1.85834 1.85771 1.82421 3.21630 1.82484 1.87539 1.85087 1.82533 1.77101 2.07041 2.00009 1.91036 2.05081 1.97978 1.52980 1.84175 2.02068 2.03908 1.85023 1.83361 1.87623 1.81449 1.79235 1.68554 1.67392 1.94114 1.84531 1.95798 2.11022 1.77023 1.85410 1.65016 2.06998 1.94141 1.80935 1.82694 1.83950 1.86906 1.91225 1.99565 2.02090 1.86230 2.94909 2.96367 3.02958 2.88068 3.07479 3.13532 2.93370 3.00364 2.99946 3.03113 3.07831 3.09654 3.06378 3.09229 3.06928 3.08075 3.29044 3.32937 3.15784 3.30615 3.21883 3.13909 0.53119 -1.67404 2.57045 -1.69760 2.38036 0.34166 2.64040 0.43518 -1.60352 -2.07303 1.76753 -0.31803 2.15570 -0.28692 -2.37248 -0.23008 -2.67270 1.52492 -2.71001 1.52699 -0.72901 -2.77520 1.67211 -0.37408 1.56398 -0.34295 -2.65480 1.72145 -0.42563 -2.33256 1.27391 -0.60940 -0.66473 -2.54804 -2.91518 -0.96219 -0.98138 0.97161 -1.59111 2.46829 2.76174 0.53795 -1.16589 0.77741 0.65935 2.60264 0.66585 2.90450 -1.05616 2.38937 -1.65517 0.66736 0.17673 2.16280 -1.79240 0.19367 2.56210 -1.73502 -0.92742 3.09350 -2.90509 1.11583 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00034 0.00008 -0.00017 0.00016 -0.00065 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00023 -0.00018 -0.00003 0.00059 0.00021 0.00003 -0.00025 0.00002 -0.00000 -0.00000 0.00047 -0.00001 -0.00002 -0.00000 -0.00000 -0.00043 -0.00001 0.00004 -0.00002 0.00037 -0.00087 0.00079 -0.00032 -0.00014 0.00039 0.00090 -0.00001 0.00002 -0.00010 -0.00121 0.00015 0.00001 -0.00003 0.00005 -0.00092 0.00014 -0.00006 -0.00045 0.00001 -0.00098 0.00096 0.00105 -0.00002 -0.00034 -0.00110 0.00076 -0.00068 -0.00003 0.00001 0.00048 -0.00010 0.00046 -0.00021 0.00004 -0.00017 0.00049 -0.00049 0.00031 -0.00015 -0.00015 -0.00003 0.00004 0.00011 0.00000 -0.00010 0.00003 0.00018 0.00049 0.00001 -0.00011 0.00018 -0.00039 0.00003 0.00003 0.00007 -0.00008 0.00095 -0.00040 0.00086 -0.00021 -0.00156 -0.00030 0.00011 -0.00124 0.00002 -0.00085 -0.00113 0.00022 -0.00158 -0.00186 -0.00051 -0.00168 -0.00195 -0.00060 0.00117 0.00100 0.00048 0.00030 0.00117 0.00100 -0.00029 0.00026 0.00014 0.00069 -0.00115 -0.00061 0.00106 0.00110 0.00093 0.00096 0.00162 0.00148 0.00165 0.00151 -0.00099 -0.00136 -0.00111 -0.00149 -0.00076 -0.00128 -0.00073 -0.00125 0.00137 0.00146 0.00153 0.00127 0.00135 0.00143 -0.00179 -0.00116 -0.00083 -0.00020 -0.00030 0.00033 -0.00015 -0.00070 -0.00035 -0.00089 0.00001 0.00001 -0.00034 0.00008 -0.00017 0.00016 -0.00065 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00023 -0.00018 -0.00003 0.00059 0.00021 0.00003 -0.00025 0.00002 -0.00000 -0.00000 0.00047 -0.00001 -0.00002 -0.00000 -0.00000 -0.00043 -0.00001 0.00004 -0.00002 0.00037 -0.00087 0.00079 -0.00032 -0.00014 0.00039 0.00090 -0.00001 0.00002 -0.00010 -0.00121 0.00015 0.00001 -0.00003 0.00005 -0.00092 0.00014 -0.00006 -0.00045 0.00001 -0.00098 0.00097 0.00105 -0.00002 -0.00034 -0.00110 0.00076 -0.00068 -0.00003 0.00001 0.00048 -0.00010 0.00046 -0.00021 0.00004 -0.00017 0.00049 -0.00049 0.00031 -0.00015 -0.00015 -0.00003 0.00004 0.00011 0.00000 -0.00010 0.00003 0.00018 0.00049 0.00001 -0.00011 0.00018 -0.00039 0.00003 0.00003 0.00007 -0.00008 0.00095 -0.00040 0.00086 -0.00021 -0.00156 -0.00030 0.00011 -0.00124 0.00002 -0.00085 -0.00113 0.00022 -0.00158 -0.00186 -0.00051 -0.00168 -0.00195 -0.00060 0.00117 0.00100 0.00048 0.00030 0.00117 0.00100 -0.00029 0.00025 0.00014 0.00068 -0.00115 -0.00061 0.00106 0.00110 0.00093 0.00096 0.00162 0.00148 0.00165 0.00151 -0.00099 -0.00136 -0.00111 -0.00149 -0.00076 -0.00128 -0.00073 -0.00125 0.00137 0.00146 0.00153 0.00127 0.00135 0.00143 -0.00179 -0.00116 -0.00083 -0.00020 -0.00030 0.00033 -0.00015 -0.00070 -0.00035 -0.00089 1.85597 1.82482 3.37517 3.37105 3.39409 1.92532 2.98666 1.85095 3.45474 1.85880 1.82653 1.82684 3.41460 1.97334 1.91955 2.79191 2.98778 1.84453 3.34794 1.86882 1.82551 1.82410 3.39763 1.85333 1.85832 1.85771 1.82421 3.21587 1.82483 1.87543 1.85085 1.82569 1.77014 2.07120 1.99977 1.91021 2.05120 1.98068 1.52979 1.84177 2.02059 2.03787 1.85038 1.83362 1.87620 1.81454 1.79143 1.68569 1.67386 1.94069 1.84532 1.95700 2.11118 1.77128 1.85408 1.64982 2.06888 1.94217 1.80866 1.82690 1.83951 1.86955 1.91215 1.99611 2.02069 1.86235 2.94891 2.96416 3.02908 2.88099 3.07463 3.13517 2.93367 3.00367 2.99957 3.03113 3.07821 3.09656 3.06396 3.09278 3.06930 3.08063 3.29062 3.32898 3.15788 3.30618 3.21890 3.13901 0.53213 -1.67444 2.57131 -1.69781 2.37880 0.34136 2.64051 0.43394 -1.60350 -2.07388 1.76640 -0.31781 2.15412 -0.28878 -2.37299 -0.23175 -2.67465 1.52432 -2.70884 1.52799 -0.72854 -2.77489 1.67328 -0.37308 1.56369 -0.34270 -2.65465 1.72214 -0.42678 -2.33317 1.27497 -0.60830 -0.66380 -2.54708 -2.91356 -0.96070 -0.97974 0.97312 -1.59211 2.46692 2.76063 0.53647 -1.16665 0.77613 0.65862 2.60139 0.66723 2.90596 -1.05462 2.39064 -1.65382 0.66879 0.17494 2.16164 -1.79323 0.19347 2.56179 -1.73469 -0.92757 3.09280 -2.90543 1.11493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.004154 0.001068 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.433657e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.2628262969 28 28 28 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) -0.0262200535 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982133 0.000000 0.965652 1.556084 0.000000 5.359181 5.269294 6.310900 0.000000 3.781589 4.252943 4.514254 3.200589 0.000000 1.786243 2.244704 2.403310 4.451264 2.380683 0.000000 2.765908 1.796164 3.271166 5.233234 5.259165 3.557388 0.000000 3.368379 2.400807 3.676033 5.995145 5.997381 4.128649 0.966556 0.000000 4.859962 4.655379 5.824719 1.018746 3.493032 4.268107 4.459847 5.259496 0.000000 4.209227 3.901488 5.154541 1.647840 3.336270 3.591223 3.617575 4.357596 1.044339 0.000000 3.264629 2.354102 3.762692 5.454232 5.774910 4.263099 0.966721 1.539144 4.567620 3.875613 0.000000 4.459020 4.393062 5.415305 1.614739 3.189189 4.041423 4.485129 5.378985 1.015798 1.661472 4.519087 0.000000 4.519614 4.999265 5.271863 3.066128 0.979479 3.297058 5.947593 6.746325 3.488231 3.621355 6.358290 3.079332 0.000000 4.278496 4.712438 5.086798 2.835418 1.540603 3.403388 5.598751 6.469795 3.041136 3.311924 5.876228 2.402366 0.976068 0.000000 6.194767 6.279388 7.090654 1.580817 3.092761 4.937914 6.495647 7.217628 2.587996 3.034657 6.840012 2.926832 2.736499 2.926531 0.000000 5.594436 5.813974 6.450483 1.949050 2.204842 4.281140 6.293761 7.046898 2.796666 3.124967 6.683527 2.852810 1.771789 2.118480 0.988923 0.000000 2.746799 3.083569 3.381119 3.959214 1.828164 0.983627 4.105725 4.657450 3.983023 3.336536 4.837894 3.899919 2.802912 3.133021 4.218495 3.571909 0.000000 3.268021 3.622234 3.694272 4.722133 2.467134 1.558871 4.654305 5.054553 4.833388 4.144234 5.475483 4.826402 3.426289 3.923908 4.788994 4.148567 0.965272 0.000000 3.631318 3.175559 4.471880 2.922997 3.561305 2.962003 2.781423 3.326086 2.518947 1.477104 3.353848 2.991149 4.179289 4.080082 3.975585 3.937245 2.766296 3.386299 0.000000 3.153772 2.494944 3.942703 3.656424 4.085953 2.980943 1.806805 2.391160 3.041186 2.047698 2.403296 3.334908 4.743434 4.524260 4.839750 4.741043 3.100805 3.724810 0.980746 0.000000 3.163926 2.938885 3.976576 3.090064 2.806433 2.116508 3.099826 3.650680 2.889002 1.958408 3.795736 3.166606 3.561624 3.615326 3.846276 3.592308 1.797697 2.413470 0.983389 1.554864 0.000000 2.761149 3.077523 3.313835 5.120550 4.263211 3.734333 4.077044 4.960971 4.484504 4.395902 3.927382 3.648412 4.453474 3.706707 6.110519 5.553056 4.391315 5.222395 4.720824 4.346502 4.546988 0.000000 1.783842 2.200805 2.355536 5.105806 3.906938 2.914677 3.477572 4.311066 4.505186 4.202654 3.523153 3.799821 4.304031 3.721442 6.053804 5.456614 3.684819 4.450024 4.232681 3.810235 3.951977 0.983059 0.000000 3.224522 3.734441 3.589690 5.795448 4.572993 4.172213 4.928030 5.771864 5.254365 5.225167 4.807232 4.357006 4.685633 3.972832 6.629748 5.982799 4.842341 5.607033 5.556894 5.224799 5.277926 0.965332 1.549885 0.000000 4.253079 4.463610 5.115836 2.951426 3.145724 4.094008 5.030219 5.986659 2.590517 3.068440 4.995362 1.580955 2.851726 1.893687 3.802756 3.388956 4.154839 5.094268 4.119315 4.282325 4.032913 2.693150 3.107766 3.155400 0.000000 5.099835 5.301710 5.926186 3.464475 3.977364 5.044300 5.788804 6.752054 3.132342 3.793170 5.635094 2.165750 3.522917 2.562551 4.250302 3.931424 5.107238 6.038195 4.966498 5.115521 4.956009 3.142453 3.764816 3.472226 0.965663 0.000000 3.572011 3.820439 4.373486 3.688744 3.390831 3.785153 4.539936 5.500514 3.171231 3.396445 4.458446 2.202155 3.308416 2.399905 4.624946 4.138241 4.079423 5.014709 4.182136 4.133102 4.060418 1.701991 2.201485 2.220130 0.992416 1.571063 0.000000 6.445682 6.487038 7.308915 2.130166 3.378229 5.039818 6.634589 7.261184 3.099392 3.295556 7.077642 3.615763 3.226405 3.605764 0.966018 1.558557 4.211640 4.624905 3.944148 4.888565 3.788184 6.729956 6.554946 7.280266 4.609339 5.139800 5.355031 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4619,.3482,1.1048;2.7267,-.3003,.4163;3.2428,.4867,1.6556;-2.2981,-.7218,-1.1131;-1.2687,.3434,1.7241;1.0021,-.36,1.852;2.8848,-1.4315,-.9698;3.5183,-2.1565,-.8843;-1.44,-.5742,-1.6419;-.7171,-1.1794,-1.1926;3.1057,-.9916,-1.8018;-1.183,.3922,-1.4636;-2.0067,.9283,1.4547;-1.6642,1.3922,.6671;-3.5156,-.7387,-.1049;-3.0835,-.1785,.586;.1337,-.7939,2.0105;.2202,-1.2745,2.8431;.222,-2.0477,-.4538;1.1506,-1.8694,-.7143;.1569,-1.725,.4729;1.6864,2.4397,-.5227;1.9973,1.7533,.1087;1.7594,3.2768,-.0475;-.904,1.8771,-.9981;-1.2695,2.5529,-1.5831;.049,2.1119,-.8516;-3.6254,-1.6107,.296; 0.8888543 0.5602523 0.5012700 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769891326888 -688.769891327 1 6.863566738382e+02 -2.850367121215e+03 8.569923011211e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.71D+01 1.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.17D+00 1.46D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.05D-02 1.22D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.47D-05 4.66D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.72D-08 1.71D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.07D-11 4.76D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.58D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.434 0.746 95.966 -0.151 -1.030 93.414 91.688 0.430 89.936 0.297 -1.979 88.058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4643.200S Tue Aug 1 12:36:10 2023 -19.17561 -19.15107 -19.13911 -19.13833 -19.13546 -19.13485 -19.13154 -19.12923 -19.11776 -1.08103 -1.04205 -1.03176 -1.02834 -1.02460 -1.02214 -1.01358 -1.00816 -1.00067 -0.57531 -0.56936 -0.55367 -0.55068 -0.54702 -0.54602 -0.54057 -0.53660 -0.53366 -0.52682 -0.45303 -0.44443 -0.42600 -0.41973 -0.41372 -0.40425 -0.39520 -0.39380 -0.37929 -0.34534 -0.34288 -0.33876 -0.33543 -0.33500 -0.33103 -0.32770 -0.31889 -0.00097 0.02954 0.04067 0.04690 0.06802 0.07970 0.08196 0.09775 0.09997 0.11366 0.12023 0.12755 0.13070 0.13545 0.14030 0.14390 0.15369 0.16177 0.16688 0.17257 0.17716 0.17873 0.18925 0.19643 0.20510 0.21037 0.21178 0.22204 0.22686 0.23845 0.24159 0.24712 0.24846 0.25300 0.26015 0.26303 0.26716 0.27255 0.27693 0.28226 0.28457 0.29338 0.29891 0.31130 0.31277 0.32913 0.35914 0.37142 0.38540 0.39509 0.42837 0.44432 0.45287 0.46691 0.48504 0.49130 0.51094 0.51833 0.52520 0.53002 0.54627 0.55616 0.55774 0.56719 0.57632 0.59206 0.60762 0.60984 0.61881 0.63067 0.65040 0.65604 0.66541 0.67560 0.93097 0.94444 0.94925 0.95167 0.96637 0.97152 0.98440 0.99131 0.99578 1.00295 1.01545 1.02182 1.02756 1.04363 1.05783 1.06507 1.06949 1.07633 1.08174 1.09210 1.09833 1.10082 1.10646 1.11766 1.12047 1.14910 1.16355 1.19795 1.20809 1.22814 1.24861 1.25674 1.26581 1.27409 1.28157 1.30971 1.31589 1.32138 1.33991 1.35596 1.36256 1.37942 1.38900 1.39451 1.42408 1.43644 1.43985 1.45323 1.47872 1.51452 1.52073 1.53804 1.55151 1.56281 1.57301 1.58982 1.60470 1.60823 1.61518 1.62933 1.64000 1.65099 1.67132 1.70421 1.70724 1.72581 1.74096 1.74509 1.78526 1.82899 1.83738 1.85858 1.87726 1.97022 2.01073 2.01717 2.03229 2.03670 2.04972 2.10143 2.15838 2.20594 2.24876 2.25425 2.27678 2.30082 2.30578 2.34276 2.34804 2.36940 2.39398 2.42355 2.44690 2.55239 2.56078 2.57182 2.58809 2.59682 2.61903 2.64026 2.68460 2.68850 2.69781 2.71483 2.73949 2.74967 2.76103 2.78966 2.79673 2.83605 2.87176 2.90672 3.07510 3.07989 3.08121 3.10189 3.10320 3.11156 3.12319 3.12659 3.13509 3.14081 3.14580 3.15183 3.15685 3.17088 3.18008 3.21418 3.28088 3.28742 3.29172 3.29728 3.30883 3.31915 3.32742 3.33364 3.33593 3.36305 3.49744 3.67286 3.68134 3.68493 3.69941 3.71704 3.72689 3.73019 3.74403 3.86520 3.88622 3.89754 3.90430 3.90925 3.91088 3.92650 3.93438 3.94352 3.95714 4.97027 4.98008 4.99553 5.00661 5.00989 5.03009 5.04934 5.06709 5.16147 5.35602 5.38231 5.39644 5.40986 5.42351 5.45593 5.46401 5.51032 5.60079 5.63682 5.64999 5.65569 5.66248 5.67394 5.69792 5.70387 5.74265 5.76868 49.85146 49.86565 49.88193 49.90157 49.90480 49.91145 49.92188 49.95121 49.96678 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.719619 0.417949 0.343953 0.470275 0.370945 0.393230 -0.658361 0.340620 -0.644926 0.521236 0.327076 0.482362 -0.699209 0.356092 -0.706634 0.389276 -0.727726 0.352016 -0.770811 0.437681 0.376544 -0.743860 0.414315 0.325773 -0.790955 0.347723 0.468583 0.326454 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.042283 0.009334 0.828946 0.027828 0.009096 0.017520 0.043414 -0.003773 0.025351 1.00000 3.90498397e+00 -5.33782572e-01 1.98622368e-01 9.94340184e+01 7.45873240e-01 9.59662975e+01 -1.50973881e-01 -1.03019645e+00 9.34138191e+01 -14.2441 -9.8620 -0.0010 -0.0003 0.0006 7.4496 33.9544 37.2325 43.0830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5070 36.7816 42.9082 50.4724 66.5257 73.3931 83.9660 101.8289 118.2881 169.0790 171.6850 183.9395 192.5311 202.7620 217.8410 221.7985 235.3129 238.2239 246.0027 257.8115 271.0275 273.8505 291.2039 297.1817 306.7073 311.3551 317.2820 339.9371 353.0853 397.9481 445.3265 453.8231 463.6767 501.4535 544.1275 562.8346 617.6940 680.5846 698.3584 709.2654 725.5711 748.3145 761.6992 806.8563 823.0927 904.7172 923.4841 1016.0809 1390.5649 1584.6863 1598.7511 1611.5454 1617.5188 1619.8877 1633.5070 1654.0574 1659.7220 1731.4961 1753.8746 2279.8941 2729.3593 2880.2252 3238.4769 3324.6377 3399.7841 3422.3028 3447.5417 3483.6913 3504.5025 3523.6080 3596.0642 3772.5116 3817.6212 3824.3933 3827.0279 3828.7049 3830.4002 3851.6642 4.9386 5.2504 5.9247 5.1034 4.9451 5.6244 6.0593 6.4818 5.7706 3.5657 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7698913 1.608E-9 7.494E-6 0.2322118 0.254723 -688.5151683 -688.5142241 -688.5880022 7.5316163,-6.7760567,-0.7555597,3.7728484,-2.1715412,-4.893199 C01 [X(H19O9)] -3.9319248 -0.2142871 0.2594664 -0.8270975 0.0990976 -0.0292177 0.0899382 -1.0549945 0.0554362 -0.040813 0.0317146 -1.1180216 0.353136 -0.0909301 -0.0383456 -0.1159678 0.7875068 0.2714798 -0.0543426 0.2584511 0.5941499 0.3082454 -0.0317048 0.0060389 0.0147022 0.4051216 -0.0121911 0.0369365 0.0008394 0.4090424 1.1634328 -0.4948983 0.2054846 -0.4890801 0.7399499 -0.1053082 0.2277753 -0.1258203 0.4007894 0.6789962 0.1109897 -0.2144491 0.1510356 0.4176153 -0.0618956 -0.257826 -0.0553426 0.5733455 0.776888 -0.2013328 0.2595486 -0.2155254 0.4231933 -0.071826 0.2757342 -0.0593412 0.55699 -0.9023253 -0.0165214 -0.0801814 -0.0143184 -0.8558075 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#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4281,-1.163,-.4582;-2.7462,-.4334,.1171;-3.1919,-1.7333,-.6129;2.2202,1.1927,.7927;1.297,-1.7281,-.135;-1.0184,-1.8366,.4076;-2.9996,1.0284,1.1296;-3.6844,.9866,1.8105;1.3707,1.6974,.5445;.609,1.283,1.1263;-3.1946,1.8233,.6151;1.1876,1.4463,-.4226;2.074,-1.4913,-.6824;1.7599,-.7441,-1.2263;3.4418,.2056,.9723;3.0583,-.5299,.4339;-.1832,-1.9512,.9144;-.2979,-2.7481,1.4469;-.3855,.5956,1.9751;-1.3005,.8295,1.7107;-.2886,-.3509,1.7265;-1.5141,.3199,-2.6005;-1.8695,-.2645,-1.8944;-1.5207,-.2154,-3.4038;1.0234,.871,-1.8859;1.4329,1.4107,-2.5741;.0916,.6945,-2.1785;3.4902,-.1298,1.877; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF186 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.2628262969 28 28 28 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) -0.0262200535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982133 0.000000 0.965652 1.556084 0.000000 5.359181 5.269294 6.310900 0.000000 3.781589 4.252943 4.514254 3.200589 0.000000 1.786243 2.244704 2.403310 4.451264 2.380683 0.000000 2.765908 1.796164 3.271166 5.233234 5.259165 3.557388 0.000000 3.368379 2.400807 3.676033 5.995145 5.997381 4.128649 0.966556 0.000000 4.859962 4.655379 5.824719 1.018746 3.493032 4.268107 4.459847 5.259496 0.000000 4.209227 3.901488 5.154541 1.647840 3.336270 3.591223 3.617575 4.357596 1.044339 0.000000 3.264629 2.354102 3.762692 5.454232 5.774910 4.263099 0.966721 1.539144 4.567620 3.875613 0.000000 4.459020 4.393062 5.415305 1.614739 3.189189 4.041423 4.485129 5.378985 1.015798 1.661472 4.519087 0.000000 4.519614 4.999265 5.271863 3.066128 0.979479 3.297058 5.947593 6.746325 3.488231 3.621355 6.358290 3.079332 0.000000 4.278496 4.712438 5.086798 2.835418 1.540603 3.403388 5.598751 6.469795 3.041136 3.311924 5.876228 2.402366 0.976068 0.000000 6.194767 6.279388 7.090654 1.580817 3.092761 4.937914 6.495647 7.217628 2.587996 3.034657 6.840012 2.926832 2.736499 2.926531 0.000000 5.594436 5.813974 6.450483 1.949050 2.204842 4.281140 6.293761 7.046898 2.796666 3.124967 6.683527 2.852810 1.771789 2.118480 0.988923 0.000000 2.746799 3.083569 3.381119 3.959214 1.828164 0.983627 4.105725 4.657450 3.983023 3.336536 4.837894 3.899919 2.802912 3.133021 4.218495 3.571909 0.000000 3.268021 3.622234 3.694272 4.722133 2.467134 1.558871 4.654305 5.054553 4.833388 4.144234 5.475483 4.826402 3.426289 3.923908 4.788994 4.148567 0.965272 0.000000 3.631318 3.175559 4.471880 2.922997 3.561305 2.962003 2.781423 3.326086 2.518947 1.477104 3.353848 2.991149 4.179289 4.080082 3.975585 3.937245 2.766296 3.386299 0.000000 3.153772 2.494944 3.942703 3.656424 4.085953 2.980943 1.806805 2.391160 3.041186 2.047698 2.403296 3.334908 4.743434 4.524260 4.839750 4.741043 3.100805 3.724810 0.980746 0.000000 3.163926 2.938885 3.976576 3.090064 2.806433 2.116508 3.099826 3.650680 2.889002 1.958408 3.795736 3.166606 3.561624 3.615326 3.846276 3.592308 1.797697 2.413470 0.983389 1.554864 0.000000 2.761149 3.077523 3.313835 5.120550 4.263211 3.734333 4.077044 4.960971 4.484504 4.395902 3.927382 3.648412 4.453474 3.706707 6.110519 5.553056 4.391315 5.222395 4.720824 4.346502 4.546988 0.000000 1.783842 2.200805 2.355536 5.105806 3.906938 2.914677 3.477572 4.311066 4.505186 4.202654 3.523153 3.799821 4.304031 3.721442 6.053804 5.456614 3.684819 4.450024 4.232681 3.810235 3.951977 0.983059 0.000000 3.224522 3.734441 3.589690 5.795448 4.572993 4.172213 4.928030 5.771864 5.254365 5.225167 4.807232 4.357006 4.685633 3.972832 6.629748 5.982799 4.842341 5.607033 5.556894 5.224799 5.277926 0.965332 1.549885 0.000000 4.253079 4.463610 5.115836 2.951426 3.145724 4.094008 5.030219 5.986659 2.590517 3.068440 4.995362 1.580955 2.851726 1.893687 3.802756 3.388956 4.154839 5.094268 4.119315 4.282325 4.032913 2.693150 3.107766 3.155400 0.000000 5.099835 5.301710 5.926186 3.464475 3.977364 5.044300 5.788804 6.752054 3.132342 3.793170 5.635094 2.165750 3.522917 2.562551 4.250302 3.931424 5.107238 6.038195 4.966498 5.115521 4.956009 3.142453 3.764816 3.472226 0.965663 0.000000 3.572011 3.820439 4.373486 3.688744 3.390831 3.785153 4.539936 5.500514 3.171231 3.396445 4.458446 2.202155 3.308416 2.399905 4.624946 4.138241 4.079423 5.014709 4.182136 4.133102 4.060418 1.701991 2.201485 2.220130 0.992416 1.571063 0.000000 6.445682 6.487038 7.308915 2.130166 3.378229 5.039818 6.634589 7.261184 3.099392 3.295556 7.077642 3.615763 3.226405 3.605764 0.966018 1.558557 4.211640 4.624905 3.944148 4.888565 3.788184 6.729956 6.554946 7.280266 4.609339 5.139800 5.355031 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4619,.3482,1.1048;2.7267,-.3003,.4163;3.2428,.4867,1.6556;-2.2981,-.7218,-1.1131;-1.2687,.3434,1.7241;1.0021,-.36,1.852;2.8848,-1.4315,-.9698;3.5183,-2.1565,-.8843;-1.44,-.5742,-1.6419;-.7171,-1.1794,-1.1926;3.1057,-.9916,-1.8018;-1.183,.3922,-1.4636;-2.0067,.9283,1.4547;-1.6642,1.3922,.6671;-3.5156,-.7387,-.1049;-3.0835,-.1785,.586;.1337,-.7939,2.0105;.2202,-1.2745,2.8431;.222,-2.0477,-.4538;1.1506,-1.8694,-.7143;.1569,-1.725,.4729;1.6864,2.4397,-.5227;1.9973,1.7533,.1087;1.7594,3.2768,-.0475;-.904,1.8771,-.9981;-1.2695,2.5529,-1.5831;.049,2.1119,-.8516;-3.6254,-1.6107,.296; 0.8888543 0.5602523 0.5012700 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769891326880 -688.769891327 1 6.863566886754e+02 -2.850367125159e+03 8.569922902279e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT87.100S Tue Aug 1 12:36:22 2023 -19.17561 -19.15107 -19.13912 -19.13833 -19.13546 -19.13485 -19.13154 -19.12923 -19.11776 -1.08103 -1.04205 -1.03176 -1.02834 -1.02460 -1.02214 -1.01358 -1.00816 -1.00067 -0.57531 -0.56936 -0.55367 -0.55068 -0.54702 -0.54602 -0.54057 -0.53660 -0.53366 -0.52682 -0.45303 -0.44443 -0.42600 -0.41973 -0.41372 -0.40425 -0.39520 -0.39380 -0.37929 -0.34534 -0.34288 -0.33876 -0.33543 -0.33500 -0.33103 -0.32770 -0.31889 -0.00097 0.02954 0.04067 0.04690 0.06802 0.07970 0.08196 0.09775 0.09997 0.11366 0.12023 0.12755 0.13070 0.13545 0.14030 0.14390 0.15369 0.16177 0.16688 0.17257 0.17716 0.17873 0.18925 0.19643 0.20510 0.21037 0.21178 0.22204 0.22686 0.23845 0.24159 0.24712 0.24846 0.25300 0.26015 0.26303 0.26716 0.27255 0.27693 0.28226 0.28457 0.29338 0.29891 0.31130 0.31277 0.32913 0.35914 0.37142 0.38540 0.39509 0.42837 0.44432 0.45287 0.46691 0.48504 0.49130 0.51094 0.51833 0.52520 0.53002 0.54627 0.55616 0.55774 0.56719 0.57632 0.59206 0.60762 0.60984 0.61881 0.63067 0.65040 0.65604 0.66541 0.67560 0.93097 0.94444 0.94925 0.95167 0.96637 0.97152 0.98440 0.99131 0.99578 1.00295 1.01545 1.02182 1.02756 1.04363 1.05783 1.06507 1.06949 1.07633 1.08174 1.09210 1.09833 1.10082 1.10646 1.11766 1.12047 1.14910 1.16355 1.19795 1.20809 1.22814 1.24861 1.25674 1.26581 1.27409 1.28157 1.30971 1.31589 1.32138 1.33991 1.35596 1.36256 1.37942 1.38900 1.39451 1.42408 1.43644 1.43985 1.45323 1.47872 1.51452 1.52073 1.53804 1.55151 1.56281 1.57301 1.58982 1.60470 1.60823 1.61518 1.62933 1.64000 1.65099 1.67132 1.70421 1.70724 1.72581 1.74096 1.74509 1.78526 1.82899 1.83738 1.85858 1.87726 1.97022 2.01073 2.01717 2.03229 2.03670 2.04972 2.10143 2.15838 2.20594 2.24876 2.25425 2.27678 2.30082 2.30578 2.34276 2.34804 2.36940 2.39398 2.42355 2.44690 2.55239 2.56078 2.57182 2.58809 2.59682 2.61903 2.64026 2.68460 2.68850 2.69781 2.71483 2.73949 2.74967 2.76103 2.78966 2.79673 2.83605 2.87176 2.90672 3.07510 3.07989 3.08121 3.10189 3.10320 3.11156 3.12319 3.12659 3.13509 3.14081 3.14580 3.15183 3.15685 3.17088 3.18008 3.21418 3.28088 3.28742 3.29172 3.29728 3.30883 3.31915 3.32742 3.33364 3.33593 3.36305 3.49744 3.67286 3.68134 3.68493 3.69941 3.71704 3.72689 3.73019 3.74403 3.86520 3.88622 3.89754 3.90430 3.90925 3.91088 3.92650 3.93438 3.94352 3.95714 4.97027 4.98008 4.99553 5.00661 5.00989 5.03009 5.04934 5.06709 5.16147 5.35602 5.38231 5.39644 5.40986 5.42351 5.45593 5.46401 5.51032 5.60079 5.63682 5.64999 5.65569 5.66248 5.67394 5.69792 5.70387 5.74265 5.76868 49.85146 49.86565 49.88193 49.90157 49.90480 49.91145 49.92188 49.95121 49.96678 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.719619 0.417949 0.343953 0.470275 0.370945 0.393230 -0.658361 0.340620 -0.644926 0.521236 0.327076 0.482362 -0.699209 0.356092 -0.706634 0.389277 -0.727726 0.352016 -0.770812 0.437681 0.376544 -0.743860 0.414315 0.325773 -0.790955 0.347723 0.468584 0.326454 1.00000 9.9255 -1.3567 0.5048 10.0305 -29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381 9.7685 -1.5661 -8.2024 -3.4791 4.5774 -7.4381 154.6724 44.3018 18.2585 17.1394 -58.1158 -3.4080 38.7400 -16.8304 -3.0155 41.3593 -1257.1003 -616.7431 -469.3874 -61.0758 -29.9781 0.7105 -36.2929 23.1885 -68.4300 -227.4146 -279.1636 -195.0431 26.4942 27.2090 -23.9127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF186 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7698913 RMSD=2.463e-09 Dipole=-3.9319254,-0.2142873,0.259466 Quadrupole=7.531615,-6.7760555,-0.7555595,3.7728487,-2.1715405,-4.8932001 PG=C01 [X(H19O9)] 0 -2.428130498 -1.1630263742 -0.4582171608 0 -2.7462222755 -0.4333916371 0.1171404032 0 -3.1918745597 -1.7333427238 -0.6128725492 0 2.2201506249 1.1927096731 0.7927086648 0 1.2970147975 -1.7280587021 -0.1350331798 0 -1.0184482217 -1.8366387496 0.4076396879 0 -2.9996452925 1.0284386047 1.1295800825 0 -3.6843748369 0.9865888651 1.8104795722 0 1.37074981 1.6974438284 0.5445030929 0 0.6089634183 1.2829596873 1.1263345851 0 -3.1945896366 1.8233316063 0.6150987573 0 1.187561102 1.4462569646 -0.4225510004 0 2.0739683495 -1.491264094 -0.6824367906 0 1.7599481006 -0.7440960666 -1.2263483486 0 3.4417540923 0.2055915372 0.9723347494 0 3.0583152123 -0.5299372468 0.4338736358 0 -0.1832230979 -1.9512310432 0.9143831028 0 -0.2978827276 -2.7481118105 1.4469094908 0 -0.3854586369 0.5955862307 1.9751439297 0 -1.3004643825 0.8295173064 1.7107501956 0 -0.2885685908 -0.3509148778 1.7265434801 0 -1.5140828 0.3199245511 -2.6004866442 0 -1.8694882537 -0.2645029991 -1.8944158452 0 -1.5207220607 -0.2154124195 -3.4037524328 0 1.0234011149 0.8709827072 -1.8859473788 0 1.4328540437 1.4107401332 -2.5740724553 0 0.0916457201 0.6945486377 -2.178509658 0 3.4901652363 -0.1298117484 1.8769622994 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4281,-1.163,-.4582;-2.7462,-.4334,.1171;-3.1919,-1.7333,-.6129;2.2202,1.1927,.7927;1.297,-1.7281,-.135;-1.0184,-1.8366,.4076;-2.9996,1.0284,1.1296;-3.6844,.9866,1.8105;1.3707,1.6974,.5445;.609,1.283,1.1263;-3.1946,1.8233,.6151;1.1876,1.4463,-.4226;2.074,-1.4913,-.6824;1.7599,-.7441,-1.2263;3.4418,.2056,.9723;3.0583,-.5299,.4339;-.1832,-1.9512,.9144;-.2979,-2.7481,1.4469;-.3855,.5956,1.9751;-1.3005,.8295,1.7107;-.2886,-.3509,1.7265;-1.5141,.3199,-2.6005;-1.8695,-.2645,-1.8944;-1.5207,-.2154,-3.4038;1.0234,.871,-1.8859;1.4329,1.4107,-2.5741;.0916,.6945,-2.1785;3.4902,-.1298,1.877; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF186 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 618.2628262969 28 28 28 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) -0.0262200535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982133 0.000000 0.965652 1.556084 0.000000 5.359181 5.269294 6.310900 0.000000 3.781589 4.252943 4.514254 3.200589 0.000000 1.786243 2.244704 2.403310 4.451264 2.380683 0.000000 2.765908 1.796164 3.271166 5.233234 5.259165 3.557388 0.000000 3.368379 2.400807 3.676033 5.995145 5.997381 4.128649 0.966556 0.000000 4.859962 4.655379 5.824719 1.018746 3.493032 4.268107 4.459847 5.259496 0.000000 4.209227 3.901488 5.154541 1.647840 3.336270 3.591223 3.617575 4.357596 1.044339 0.000000 3.264629 2.354102 3.762692 5.454232 5.774910 4.263099 0.966721 1.539144 4.567620 3.875613 0.000000 4.459020 4.393062 5.415305 1.614739 3.189189 4.041423 4.485129 5.378985 1.015798 1.661472 4.519087 0.000000 4.519614 4.999265 5.271863 3.066128 0.979479 3.297058 5.947593 6.746325 3.488231 3.621355 6.358290 3.079332 0.000000 4.278496 4.712438 5.086798 2.835418 1.540603 3.403388 5.598751 6.469795 3.041136 3.311924 5.876228 2.402366 0.976068 0.000000 6.194767 6.279388 7.090654 1.580817 3.092761 4.937914 6.495647 7.217628 2.587996 3.034657 6.840012 2.926832 2.736499 2.926531 0.000000 5.594436 5.813974 6.450483 1.949050 2.204842 4.281140 6.293761 7.046898 2.796666 3.124967 6.683527 2.852810 1.771789 2.118480 0.988923 0.000000 2.746799 3.083569 3.381119 3.959214 1.828164 0.983627 4.105725 4.657450 3.983023 3.336536 4.837894 3.899919 2.802912 3.133021 4.218495 3.571909 0.000000 3.268021 3.622234 3.694272 4.722133 2.467134 1.558871 4.654305 5.054553 4.833388 4.144234 5.475483 4.826402 3.426289 3.923908 4.788994 4.148567 0.965272 0.000000 3.631318 3.175559 4.471880 2.922997 3.561305 2.962003 2.781423 3.326086 2.518947 1.477104 3.353848 2.991149 4.179289 4.080082 3.975585 3.937245 2.766296 3.386299 0.000000 3.153772 2.494944 3.942703 3.656424 4.085953 2.980943 1.806805 2.391160 3.041186 2.047698 2.403296 3.334908 4.743434 4.524260 4.839750 4.741043 3.100805 3.724810 0.980746 0.000000 3.163926 2.938885 3.976576 3.090064 2.806433 2.116508 3.099826 3.650680 2.889002 1.958408 3.795736 3.166606 3.561624 3.615326 3.846276 3.592308 1.797697 2.413470 0.983389 1.554864 0.000000 2.761149 3.077523 3.313835 5.120550 4.263211 3.734333 4.077044 4.960971 4.484504 4.395902 3.927382 3.648412 4.453474 3.706707 6.110519 5.553056 4.391315 5.222395 4.720824 4.346502 4.546988 0.000000 1.783842 2.200805 2.355536 5.105806 3.906938 2.914677 3.477572 4.311066 4.505186 4.202654 3.523153 3.799821 4.304031 3.721442 6.053804 5.456614 3.684819 4.450024 4.232681 3.810235 3.951977 0.983059 0.000000 3.224522 3.734441 3.589690 5.795448 4.572993 4.172213 4.928030 5.771864 5.254365 5.225167 4.807232 4.357006 4.685633 3.972832 6.629748 5.982799 4.842341 5.607033 5.556894 5.224799 5.277926 0.965332 1.549885 0.000000 4.253079 4.463610 5.115836 2.951426 3.145724 4.094008 5.030219 5.986659 2.590517 3.068440 4.995362 1.580955 2.851726 1.893687 3.802756 3.388956 4.154839 5.094268 4.119315 4.282325 4.032913 2.693150 3.107766 3.155400 0.000000 5.099835 5.301710 5.926186 3.464475 3.977364 5.044300 5.788804 6.752054 3.132342 3.793170 5.635094 2.165750 3.522917 2.562551 4.250302 3.931424 5.107238 6.038195 4.966498 5.115521 4.956009 3.142453 3.764816 3.472226 0.965663 0.000000 3.572011 3.820439 4.373486 3.688744 3.390831 3.785153 4.539936 5.500514 3.171231 3.396445 4.458446 2.202155 3.308416 2.399905 4.624946 4.138241 4.079423 5.014709 4.182136 4.133102 4.060418 1.701991 2.201485 2.220130 0.992416 1.571063 0.000000 6.445682 6.487038 7.308915 2.130166 3.378229 5.039818 6.634589 7.261184 3.099392 3.295556 7.077642 3.615763 3.226405 3.605764 0.966018 1.558557 4.211640 4.624905 3.944148 4.888565 3.788184 6.729956 6.554946 7.280266 4.609339 5.139800 5.355031 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4619,.3482,1.1048;2.7267,-.3003,.4163;3.2428,.4867,1.6556;-2.2981,-.7218,-1.1131;-1.2687,.3434,1.7241;1.0021,-.36,1.852;2.8848,-1.4315,-.9698;3.5183,-2.1565,-.8843;-1.44,-.5742,-1.6419;-.7171,-1.1794,-1.1926;3.1057,-.9916,-1.8018;-1.183,.3922,-1.4636;-2.0067,.9283,1.4547;-1.6642,1.3922,.6671;-3.5156,-.7387,-.1049;-3.0835,-.1785,.586;.1337,-.7939,2.0105;.2202,-1.2745,2.8431;.222,-2.0477,-.4538;1.1506,-1.8694,-.7143;.1569,-1.725,.4729;1.6864,2.4397,-.5227;1.9973,1.7533,.1087;1.7594,3.2768,-.0475;-.904,1.8771,-.9981;-1.2695,2.5529,-1.5831;.049,2.1119,-.8516;-3.6254,-1.6107,.296; 0.8888543 0.5602523 0.5012700 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.769891326880 -688.769891327 1 6.863566886754e+02 -2.850367125159e+03 8.569922902279e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1441S Tue Aug 1 12:39:47 2023 -19.17561 -19.15107 -19.13912 -19.13833 -19.13546 -19.13485 -19.13154 -19.12923 -19.11776 -1.08103 -1.04205 -1.03176 -1.02834 -1.02460 -1.02214 -1.01358 -1.00816 -1.00067 -0.57531 -0.56936 -0.55367 -0.55068 -0.54702 -0.54602 -0.54057 -0.53660 -0.53366 -0.52682 -0.45303 -0.44443 -0.42600 -0.41973 -0.41372 -0.40425 -0.39520 -0.39380 -0.37929 -0.34534 -0.34288 -0.33876 -0.33543 -0.33500 -0.33103 -0.32770 -0.31889 -0.00097 0.02954 0.04067 0.04690 0.06802 0.07970 0.08196 0.09775 0.09997 0.11366 0.12023 0.12755 0.13070 0.13545 0.14030 0.14390 0.15369 0.16177 0.16688 0.17257 0.17716 0.17873 0.18925 0.19643 0.20510 0.21037 0.21178 0.22204 0.22686 0.23845 0.24159 0.24712 0.24846 0.25300 0.26015 0.26303 0.26716 0.27255 0.27693 0.28226 0.28457 0.29338 0.29891 0.31130 0.31277 0.32913 0.35914 0.37142 0.38540 0.39509 0.42837 0.44432 0.45287 0.46691 0.48504 0.49130 0.51094 0.51833 0.52520 0.53002 0.54627 0.55616 0.55774 0.56719 0.57632 0.59206 0.60762 0.60984 0.61881 0.63067 0.65040 0.65604 0.66541 0.67560 0.93097 0.94444 0.94925 0.95167 0.96637 0.97152 0.98440 0.99131 0.99578 1.00295 1.01545 1.02182 1.02756 1.04363 1.05783 1.06507 1.06949 1.07633 1.08174 1.09210 1.09833 1.10082 1.10646 1.11766 1.12047 1.14910 1.16355 1.19795 1.20809 1.22814 1.24861 1.25674 1.26581 1.27409 1.28157 1.30971 1.31589 1.32138 1.33991 1.35596 1.36256 1.37942 1.38900 1.39451 1.42408 1.43644 1.43985 1.45323 1.47872 1.51452 1.52073 1.53804 1.55151 1.56281 1.57301 1.58982 1.60470 1.60823 1.61518 1.62933 1.64000 1.65099 1.67132 1.70421 1.70724 1.72581 1.74096 1.74509 1.78526 1.82899 1.83738 1.85858 1.87726 1.97022 2.01073 2.01717 2.03229 2.03670 2.04972 2.10143 2.15838 2.20594 2.24876 2.25425 2.27678 2.30082 2.30578 2.34276 2.34804 2.36940 2.39398 2.42355 2.44690 2.55239 2.56078 2.57182 2.58809 2.59682 2.61903 2.64026 2.68460 2.68850 2.69781 2.71483 2.73949 2.74967 2.76103 2.78966 2.79673 2.83605 2.87176 2.90672 3.07510 3.07989 3.08121 3.10189 3.10320 3.11156 3.12319 3.12659 3.13509 3.14081 3.14580 3.15183 3.15685 3.17088 3.18008 3.21418 3.28088 3.28742 3.29172 3.29728 3.30883 3.31915 3.32742 3.33364 3.33593 3.36305 3.49744 3.67286 3.68134 3.68493 3.69941 3.71704 3.72689 3.73019 3.74403 3.86520 3.88622 3.89754 3.90430 3.90925 3.91088 3.92650 3.93438 3.94352 3.95714 4.97027 4.98008 4.99553 5.00661 5.00989 5.03009 5.04934 5.06709 5.16147 5.35602 5.38231 5.39644 5.40986 5.42351 5.45593 5.46401 5.51032 5.60079 5.63682 5.64999 5.65569 5.66248 5.67394 5.69792 5.70387 5.74265 5.76868 49.85146 49.86565 49.88193 49.90157 49.90480 49.91145 49.92188 49.95121 49.96678 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.719619 0.417949 0.343953 0.470275 0.370945 0.393230 -0.658361 0.340620 -0.644926 0.521236 0.327076 0.482362 -0.699209 0.356092 -0.706634 0.389277 -0.727726 0.352016 -0.770812 0.437681 0.376544 -0.743860 0.414315 0.325773 -0.790955 0.347723 0.468584 0.326454 1.00000 9.9255 -1.3567 0.5048 10.0305 -29.4144 -40.7489 -47.3852 -3.4791 4.5774 -7.4381 9.7685 -1.5661 -8.2024 -3.4791 4.5774 -7.4381 154.6724 44.3018 18.2585 17.1394 -58.1158 -3.4080 38.7400 -16.8304 -3.0155 41.3593 -1257.1003 -616.7431 -469.3874 -61.0758 -29.9781 0.7105 -36.2929 23.1885 -68.4300 -227.4146 -279.1636 -195.0431 26.4942 27.2090 -23.9127 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF186 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7698913 RMSD=2.463e-09 Dipole=-3.9319254,-0.2142873,0.259466 Quadrupole=7.531615,-6.7760555,-0.7555595,3.7728487,-2.1715405,-4.8932001 PG=C01 [X(H19O9)] 0 -2.428130498 -1.1630263742 -0.4582171608 0 -2.7462222755 -0.4333916371 0.1171404032 0 -3.1918745597 -1.7333427238 -0.6128725492 0 2.2201506249 1.1927096731 0.7927086648 0 1.2970147975 -1.7280587021 -0.1350331798 0 -1.0184482217 -1.8366387496 0.4076396879 0 -2.9996452925 1.0284386047 1.1295800825 0 -3.6843748369 0.9865888651 1.8104795722 0 1.37074981 1.6974438284 0.5445030929 0 0.6089634183 1.2829596873 1.1263345851 0 -3.1945896366 1.8233316063 0.6150987573 0 1.187561102 1.4462569646 -0.4225510004 0 2.0739683495 -1.491264094 -0.6824367906 0 1.7599481006 -0.7440960666 -1.2263483486 0 3.4417540923 0.2055915372 0.9723347494 0 3.0583152123 -0.5299372468 0.4338736358 0 -0.1832230979 -1.9512310432 0.9143831028 0 -0.2978827276 -2.7481118105 1.4469094908 0 -0.3854586369 0.5955862307 1.9751439297 0 -1.3004643825 0.8295173064 1.7107501956 0 -0.2885685908 -0.3509148778 1.7265434801 0 -1.5140828 0.3199245511 -2.6004866442 0 -1.8694882537 -0.2645029991 -1.8944158452 0 -1.5207220607 -0.2154124195 -3.4037524328 0 1.0234011149 0.8709827072 -1.8859473788 0 1.4328540437 1.4107401332 -2.5740724553 0 0.0916457201 0.6945486377 -2.178509658 0 3.4901652363 -0.1298117484 1.8769622994 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4281,-1.163,-.4582;-2.7462,-.4334,.1171;-3.1919,-1.7333,-.6129;2.2202,1.1927,.7927;1.297,-1.7281,-.135;-1.0184,-1.8366,.4076;-2.9996,1.0284,1.1296;-3.6844,.9866,1.8105;1.3707,1.6974,.5445;.609,1.283,1.1263;-3.1946,1.8233,.6151;1.1876,1.4463,-.4226;2.074,-1.4913,-.6824;1.7599,-.7441,-1.2263;3.4418,.2056,.9723;3.0583,-.5299,.4339;-.1832,-1.9512,.9144;-.2979,-2.7481,1.4469;-.3855,.5956,1.9751;-1.3005,.8295,1.7107;-.2886,-.3509,1.7265;-1.5141,.3199,-2.6005;-1.8695,-.2645,-1.8944;-1.5207,-.2154,-3.4038;1.0234,.871,-1.8859;1.4329,1.4107,-2.5741;.0916,.6945,-2.1785;3.4902,-.1298,1.877; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF186 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 618.2628262969 28 28 28 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) -0.0262200535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982133 0.000000 0.965652 1.556084 0.000000 5.359181 5.269294 6.310900 0.000000 3.781589 4.252943 4.514254 3.200589 0.000000 1.786243 2.244704 2.403310 4.451264 2.380683 0.000000 2.765908 1.796164 3.271166 5.233234 5.259165 3.557388 0.000000 3.368379 2.400807 3.676033 5.995145 5.997381 4.128649 0.966556 0.000000 4.859962 4.655379 5.824719 1.018746 3.493032 4.268107 4.459847 5.259496 0.000000 4.209227 3.901488 5.154541 1.647840 3.336270 3.591223 3.617575 4.357596 1.044339 0.000000 3.264629 2.354102 3.762692 5.454232 5.774910 4.263099 0.966721 1.539144 4.567620 3.875613 0.000000 4.459020 4.393062 5.415305 1.614739 3.189189 4.041423 4.485129 5.378985 1.015798 1.661472 4.519087 0.000000 4.519614 4.999265 5.271863 3.066128 0.979479 3.297058 5.947593 6.746325 3.488231 3.621355 6.358290 3.079332 0.000000 4.278496 4.712438 5.086798 2.835418 1.540603 3.403388 5.598751 6.469795 3.041136 3.311924 5.876228 2.402366 0.976068 0.000000 6.194767 6.279388 7.090654 1.580817 3.092761 4.937914 6.495647 7.217628 2.587996 3.034657 6.840012 2.926832 2.736499 2.926531 0.000000 5.594436 5.813974 6.450483 1.949050 2.204842 4.281140 6.293761 7.046898 2.796666 3.124967 6.683527 2.852810 1.771789 2.118480 0.988923 0.000000 2.746799 3.083569 3.381119 3.959214 1.828164 0.983627 4.105725 4.657450 3.983023 3.336536 4.837894 3.899919 2.802912 3.133021 4.218495 3.571909 0.000000 3.268021 3.622234 3.694272 4.722133 2.467134 1.558871 4.654305 5.054553 4.833388 4.144234 5.475483 4.826402 3.426289 3.923908 4.788994 4.148567 0.965272 0.000000 3.631318 3.175559 4.471880 2.922997 3.561305 2.962003 2.781423 3.326086 2.518947 1.477104 3.353848 2.991149 4.179289 4.080082 3.975585 3.937245 2.766296 3.386299 0.000000 3.153772 2.494944 3.942703 3.656424 4.085953 2.980943 1.806805 2.391160 3.041186 2.047698 2.403296 3.334908 4.743434 4.524260 4.839750 4.741043 3.100805 3.724810 0.980746 0.000000 3.163926 2.938885 3.976576 3.090064 2.806433 2.116508 3.099826 3.650680 2.889002 1.958408 3.795736 3.166606 3.561624 3.615326 3.846276 3.592308 1.797697 2.413470 0.983389 1.554864 0.000000 2.761149 3.077523 3.313835 5.120550 4.263211 3.734333 4.077044 4.960971 4.484504 4.395902 3.927382 3.648412 4.453474 3.706707 6.110519 5.553056 4.391315 5.222395 4.720824 4.346502 4.546988 0.000000 1.783842 2.200805 2.355536 5.105806 3.906938 2.914677 3.477572 4.311066 4.505186 4.202654 3.523153 3.799821 4.304031 3.721442 6.053804 5.456614 3.684819 4.450024 4.232681 3.810235 3.951977 0.983059 0.000000 3.224522 3.734441 3.589690 5.795448 4.572993 4.172213 4.928030 5.771864 5.254365 5.225167 4.807232 4.357006 4.685633 3.972832 6.629748 5.982799 4.842341 5.607033 5.556894 5.224799 5.277926 0.965332 1.549885 0.000000 4.253079 4.463610 5.115836 2.951426 3.145724 4.094008 5.030219 5.986659 2.590517 3.068440 4.995362 1.580955 2.851726 1.893687 3.802756 3.388956 4.154839 5.094268 4.119315 4.282325 4.032913 2.693150 3.107766 3.155400 0.000000 5.099835 5.301710 5.926186 3.464475 3.977364 5.044300 5.788804 6.752054 3.132342 3.793170 5.635094 2.165750 3.522917 2.562551 4.250302 3.931424 5.107238 6.038195 4.966498 5.115521 4.956009 3.142453 3.764816 3.472226 0.965663 0.000000 3.572011 3.820439 4.373486 3.688744 3.390831 3.785153 4.539936 5.500514 3.171231 3.396445 4.458446 2.202155 3.308416 2.399905 4.624946 4.138241 4.079423 5.014709 4.182136 4.133102 4.060418 1.701991 2.201485 2.220130 0.992416 1.571063 0.000000 6.445682 6.487038 7.308915 2.130166 3.378229 5.039818 6.634589 7.261184 3.099392 3.295556 7.077642 3.615763 3.226405 3.605764 0.966018 1.558557 4.211640 4.624905 3.944148 4.888565 3.788184 6.729956 6.554946 7.280266 4.609339 5.139800 5.355031 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4619,.3482,1.1048;2.7267,-.3003,.4163;3.2428,.4867,1.6556;-2.2981,-.7218,-1.1131;-1.2687,.3434,1.7241;1.0021,-.36,1.852;2.8848,-1.4315,-.9698;3.5183,-2.1565,-.8843;-1.44,-.5742,-1.6419;-.7171,-1.1794,-1.1926;3.1057,-.9916,-1.8018;-1.183,.3922,-1.4636;-2.0067,.9283,1.4547;-1.6642,1.3922,.6671;-3.5156,-.7387,-.1049;-3.0835,-.1785,.586;.1337,-.7939,2.0105;.2202,-1.2745,2.8431;.222,-2.0477,-.4538;1.1506,-1.8694,-.7143;.1569,-1.725,.4729;1.6864,2.4397,-.5227;1.9973,1.7533,.1087;1.7594,3.2768,-.0475;-.904,1.8771,-.9981;-1.2695,2.5529,-1.5831;.049,2.1119,-.8516;-3.6254,-1.6107,.296; 0.8888543 0.5602523 0.5012700 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= 522 RedAO= T EigKep= 9.67D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777299652656 -688.794013391275 -0.016713738619 -688.794075565541 -0.000062174265 -688.794087257139 -0.000011691599 -688.794093103573 -0.000005846434 -688.794093154213 -0.000000050640 -688.794093174936 -0.000000020723 -688.794093175053 -0.000000000118 -688.794093175104 -0.000000000050 -688.794093175 9 6.862975071832e+02 -2.850498834659e+03 8.571589793723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1447.100S Tue Aug 1 12:42:48 2023 -19.17521 -19.15077 -19.13883 -19.13812 -19.13518 -19.13464 -19.13152 -19.12907 -19.11777 -1.08008 -1.04130 -1.03098 -1.02755 -1.02348 -1.02130 -1.01265 -1.00724 -0.99968 -0.57439 -0.56832 -0.55277 -0.54978 -0.54612 -0.54512 -0.53937 -0.53567 -0.53273 -0.52588 -0.45296 -0.44445 -0.42611 -0.41979 -0.41380 -0.40450 -0.39539 -0.39381 -0.37945 -0.34567 -0.34319 -0.33902 -0.33571 -0.33521 -0.33125 -0.32791 -0.31920 -0.00215 0.02832 0.03897 0.04502 0.06628 0.07835 0.08012 0.09617 0.09851 0.11256 0.11945 0.12606 0.12959 0.13350 0.13893 0.14230 0.15193 0.15979 0.16517 0.17088 0.17464 0.17633 0.18662 0.19324 0.20264 0.20798 0.20953 0.21820 0.22359 0.23176 0.23626 0.24270 0.24576 0.24995 0.25680 0.26020 0.26578 0.26855 0.27182 0.27911 0.28245 0.28949 0.29623 0.30334 0.30821 0.31816 0.35248 0.36223 0.36589 0.37598 0.41069 0.43112 0.43742 0.45323 0.46486 0.47367 0.48308 0.49202 0.49402 0.50398 0.50773 0.51934 0.52619 0.53112 0.53925 0.54847 0.55174 0.55666 0.56205 0.57499 0.57668 0.58602 0.59953 0.60430 0.61782 0.62354 0.62949 0.64178 0.65932 0.66863 0.69794 0.70660 0.71311 0.71978 0.72613 0.73776 0.75834 0.76799 0.77799 0.78554 0.79470 0.81002 0.81873 0.82565 0.82952 0.83234 0.84425 0.85667 0.86270 0.87310 0.88005 0.88488 0.89347 0.90389 0.91302 0.91657 0.92438 0.92889 0.93958 0.94882 0.95507 0.95860 0.97406 0.97573 0.98051 0.99269 0.99688 1.01192 1.01894 1.02399 1.02705 1.03547 1.04223 1.04982 1.05216 1.06604 1.07442 1.07741 1.09028 1.09574 1.10724 1.11126 1.12557 1.12927 1.13894 1.14263 1.15126 1.16637 1.17079 1.17920 1.19116 1.19909 1.20155 1.20933 1.22084 1.23691 1.25074 1.26157 1.27343 1.28062 1.29081 1.30118 1.31676 1.33401 1.34226 1.35530 1.35788 1.36225 1.38259 1.38582 1.39815 1.41706 1.43252 1.44128 1.46142 1.46617 1.47853 1.49008 1.51771 1.52422 1.53665 1.54192 1.55248 1.56443 1.56771 1.57049 1.58113 1.60116 1.60759 1.63008 1.63260 1.64413 1.65883 1.67963 1.69738 1.72134 1.74756 1.75895 1.77340 1.78715 1.83113 1.83293 1.87039 1.89360 1.93905 1.96339 1.98774 2.01085 2.03558 2.06211 2.08348 2.11803 2.16475 2.21019 2.21982 2.23748 2.24033 2.26733 2.27946 2.30866 2.36386 2.40055 2.71305 2.71538 2.72521 2.73073 2.73788 2.76590 2.77342 2.78588 2.79550 2.81308 2.83533 2.85828 2.86400 2.88842 2.91701 2.91940 2.93834 2.97537 3.00746 3.10084 3.11839 3.12925 3.13726 3.16494 3.17971 3.19921 3.20471 3.21255 3.22832 3.23990 3.25017 3.26976 3.28268 3.29698 3.30875 3.32695 3.33000 3.33851 3.35165 3.36792 3.39350 3.39698 3.40328 3.41028 3.42398 3.42872 3.43794 3.45367 3.46132 3.47009 3.47773 3.48646 3.49159 3.49545 3.51219 3.52983 3.55457 3.55629 3.56574 3.57406 3.57818 3.59648 3.63023 3.64275 3.70745 3.79739 3.81682 3.83167 3.86034 3.87301 3.94056 3.95865 3.97430 3.98067 4.00974 4.01962 4.02407 4.03668 4.04737 4.05473 4.07477 4.08976 4.10990 4.13370 4.14700 4.16937 4.17874 4.19303 4.20519 4.22179 4.24842 4.25111 4.27012 4.33144 4.33967 4.35683 4.35865 4.37307 4.38633 4.39347 4.42347 4.43486 4.56276 4.62250 4.63379 4.64298 4.64740 4.65479 4.67458 4.73420 4.75282 4.76246 4.81479 4.83910 4.84619 4.86193 4.87014 4.87220 4.87683 4.90257 4.92794 5.01818 5.03330 5.06496 5.09107 5.12046 5.12376 5.14513 5.15297 5.16898 5.18561 5.19538 5.21300 5.22026 5.22532 5.24296 5.26212 5.27014 5.27751 5.28087 5.29100 5.29651 5.31158 5.31929 5.32932 5.34565 5.35629 5.38107 5.38756 5.40581 5.41420 5.41696 5.42410 5.42856 5.43446 5.44149 5.45228 5.46101 5.47710 5.47945 5.51609 5.53318 5.53950 5.55298 5.55868 5.56564 5.57042 5.57749 5.58170 5.58845 5.59001 5.60056 5.60401 5.61457 5.61939 5.63828 5.68665 5.70614 5.71502 5.72243 5.73501 5.74279 5.75929 5.77410 5.79336 5.81789 5.85368 5.87049 5.90625 5.92278 5.95232 5.96899 6.72363 6.78735 6.93247 6.94369 6.95570 6.96194 6.97671 6.98027 6.98400 7.00343 7.00489 7.00990 7.01900 7.02866 7.05580 7.08320 7.10185 7.11794 7.16662 14.36483 14.37116 14.37807 14.38094 14.38684 14.38848 14.39039 14.40137 14.40443 14.40667 14.40969 14.41255 14.42011 14.42681 14.43514 14.43748 14.44038 14.45271 14.46105 14.46836 14.47292 14.47484 14.47746 14.49790 14.50808 14.50980 14.52556 14.65039 14.66111 14.66938 14.67075 14.68025 14.68454 14.68817 14.70859 14.84359 14.90618 15.04001 15.04425 15.05235 15.05573 15.05808 15.05942 15.06549 15.08613 49.98296 49.99049 50.00409 50.01624 50.03691 50.05037 50.05255 50.06539 50.09310 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.755068 0.478495 0.299605 0.556602 0.423590 0.456696 -0.601804 0.294224 -0.828909 0.676241 0.291627 0.581248 -0.820684 0.395808 -0.792503 0.487848 -0.749096 0.304757 -0.924010 0.482887 0.442875 -0.809462 0.491200 0.304519 -0.804113 0.301338 0.526306 0.289782 1.00000 9.5487 -1.3706 0.3367 9.6524 -28.9169 -40.4421 -46.8149 -3.4823 4.5161 -7.2360 9.8077 -1.7174 -8.0903 -3.4823 4.5161 -7.2360 148.3062 42.8058 17.5527 16.5457 -56.8438 -4.1123 37.3459 -16.3788 -3.5845 40.1265 -1245.8632 -613.6291 -465.6381 -61.5737 -26.7294 0.2848 -35.8078 22.5416 -67.1112 -227.4413 -276.3597 -193.5955 27.2584 26.0402 -23.0632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF186 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7940932 RMSD=4.210e-09 Dipole=-3.7850746,-0.1458349,0.270914 Quadrupole=7.5613534,-6.673408,-0.8879455,3.7164632,-2.1605452,-4.7624022 PG=C01 [X(H19O9)] 0 -2.428130498 -1.1630263742 -0.4582171608 0 -2.7462222755 -0.4333916371 0.1171404032 0 -3.1918745597 -1.7333427238 -0.6128725492 0 2.2201506249 1.1927096731 0.7927086648 0 1.2970147975 -1.7280587021 -0.1350331798 0 -1.0184482217 -1.8366387496 0.4076396879 0 -2.9996452925 1.0284386047 1.1295800825 0 -3.6843748369 0.9865888651 1.8104795722 0 1.37074981 1.6974438284 0.5445030929 0 0.6089634183 1.2829596873 1.1263345851 0 -3.1945896366 1.8233316063 0.6150987573 0 1.187561102 1.4462569646 -0.4225510004 0 2.0739683495 -1.491264094 -0.6824367906 0 1.7599481006 -0.7440960666 -1.2263483486 0 3.4417540923 0.2055915372 0.9723347494 0 3.0583152123 -0.5299372468 0.4338736358 0 -0.1832230979 -1.9512310432 0.9143831028 0 -0.2978827276 -2.7481118105 1.4469094908 0 -0.3854586369 0.5955862307 1.9751439297 0 -1.3004643825 0.8295173064 1.7107501956 0 -0.2885685908 -0.3509148778 1.7265434801 0 -1.5140828 0.3199245511 -2.6004866442 0 -1.8694882537 -0.2645029991 -1.8944158452 0 -1.5207220607 -0.2154124195 -3.4037524328 0 1.0234011149 0.8709827072 -1.8859473788 0 1.4328540437 1.4107401332 -2.5740724553 0 0.0916457201 0.6945486377 -2.178509658 0 3.4901652363 -0.1298117484 1.8769622994