Gaussian 16 GINC-BELVIS18 LAMSABHI Optimization basicity/ CONF84 water EM64L-G16RevC.01 2-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 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 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:-2.5499,.5601,1.3766;-2.1904,1.1824,.7115;-3.0215,-.11,.8458;1.3148,-.8212,-.601;5.5062,-.2484,.3539;-3.658,-2.3044,-.0882;-1.2813,2.0633,-.6074;-.3535,2.1739,-.2862;.4806,-1.3432,-.3602;-.2989,-.9961,-.9517;-1.547,2.908,-.9903;.2344,-1.117,.6103;4.7931,-.9001,.3252;5.166,-1.6529,-.1522;2.5844,.073,-.9021;2.7636,.1845,-1.8448;-3.6765,-1.3787,-.3645;-4.5575,-1.2383,-.7357;-1.4397,-.435,-1.7476;-2.2538,-.8061,-1.3471;-1.43,.5073,-1.4652;1.2576,2.1777,.366;1.1815,1.9064,1.2986;1.766,1.4595,-.0647;-.2317,-.6961,2.0124;-.426,-1.4674,2.5604;-1.1042,-.2503,1.8537;3.4151,-.2776,-.4951; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229497/Gau-29200.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229497/" 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/ CONF84 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 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 15 17 17 19 19 22 22 25 25 2 3 27 7 17 9 15 13 17 8 11 21 22 10 12 19 25 14 28 16 24 28 18 20 20 21 23 24 26 27 0.9792 0.9763 1.7246 1.8281 1.8717 1.0131 1.5818 0.9664 0.9663 0.988 0.9648 1.783 1.7381 1.0382 1.0265 1.5 1.5364 0.9663 1.7203 0.966 1.8148 0.9892 0.9663 1.8214 0.9803 0.9837 0.9743 0.9796 0.9659 0.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 8 8 11 4 4 10 5 5 14 4 4 4 16 16 24 3 3 3 6 6 18 10 10 20 8 8 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 8 11 21 11 21 21 10 12 12 14 28 28 16 24 28 24 28 28 6 18 20 18 20 20 20 21 21 23 24 24 26 27 27 104.134 100.3043 103.4644 106.6484 124.8432 83.4048 106.8275 109.4186 123.3759 108.0921 107.9769 106.5545 104.7904 111.1746 110.8225 113.5742 88.9714 113.2872 116.4732 106.6551 117.3601 117.2435 117.9693 82.0884 105.4613 116.1352 117.3356 105.8521 101.4508 104.6884 106.6313 108.3251 104.9064 111.1003 104.1087 105.8113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 9 7 9 9 17 7 15 1 13 1 1 9 7 9 9 17 7 15 1 13 2 3 4 8 10 12 20 21 24 27 28 2 3 4 8 10 12 20 21 24 27 28 7 17 15 22 19 25 19 19 22 25 15 7 17 15 22 19 25 19 19 22 25 15 9 4 7 9 1 5 2 3 3 8 26 9 4 7 9 1 5 2 3 3 8 26 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.1881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0303 177.0482 174.023 177.098 183.1141 171.9569 172.3051 175.8425 174.0407 175.7869 179.7381 183.6117 177.0983 183.6114 178.4842 175.7729 176.3536 190.3786 181.6791 184.1982 178.7695 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 3 3 3 27 27 27 2 2 2 27 27 27 2 2 3 3 2 2 8 8 11 11 2 2 11 11 21 21 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 4 16 16 28 28 3 3 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 8 11 21 8 11 21 6 18 20 6 18 20 12 26 12 26 10 20 10 20 10 20 23 24 23 24 23 24 16 24 28 16 24 28 20 21 20 21 26 27 26 27 4 16 24 4 16 24 8 23 8 23 8 23 10 21 10 21 10 21 -133.8137 99.4345 -26.1002 -29.1842 -155.9361 78.5293 145.7424 -83.2892 31.9447 43.3344 174.3028 -70.4632 -53.4268 -170.0797 53.1431 -63.5097 -79.9169 27.4421 24.6904 132.0494 153.0299 -99.6111 -11.5944 99.5926 124.4095 -124.4035 -98.5211 12.6659 -47.5512 70.5053 -170.6406 -161.2795 -43.223 75.6311 -167.0922 -58.5282 -52.1357 56.4283 -132.3623 114.7208 112.9092 -0.0078 -164.2989 69.2696 -64.6715 78.5198 -47.9117 178.1472 -46.4987 66.0498 68.7204 -178.7311 -161.8394 -49.2909 70.8578 -33.6617 -44.2937 -148.8132 -173.0561 82.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 599.3952995900 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= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 38 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00126 0.00211 0.00296 0.00348 0.00455 0.00556 0.00681 0.00781 0.00851 0.01017 0.01258 0.01376 0.01504 0.01704 0.01871 0.02121 0.02460 0.02997 0.03173 0.03350 0.03413 0.03643 0.03737 0.03853 0.04070 0.04229 0.04607 0.04645 0.04850 0.04910 0.05197 0.05493 0.05686 0.05828 0.05975 0.06093 0.06255 0.06557 0.06651 0.06706 0.06970 0.07019 0.07192 0.07257 0.07422 0.07782 0.08306 0.08450 0.09226 0.09391 0.09709 0.10557 0.11001 0.11041 0.12428 0.15533 0.15891 0.17598 0.39270 0.40618 0.43312 0.46043 0.47115 0.48701 0.49122 0.49624 0.50078 0.50889 0.51320 0.51657 0.54130 0.54142 0.54144 0.54149 0.54245 0.54433 0.54759 -1.38736741e-07 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 1.84876 1.84531 3.25910 3.50592 3.52516 1.91657 2.99381 1.82588 1.82633 1.86507 1.82295 3.38200 3.34815 1.97227 1.92110 2.80818 2.97847 1.82587 3.25907 1.82503 3.53298 1.86804 1.82596 3.42243 1.85394 1.85858 1.84151 1.84536 1.82408 1.87548 1.82001 1.68912 1.84084 1.80139 2.20834 1.44021 1.86517 1.88966 2.20002 1.87103 1.86936 1.85187 1.82996 1.94433 1.95589 1.99154 1.46835 1.99085 2.11472 1.86299 2.01587 2.08424 2.04226 1.42475 1.84083 2.02372 2.03599 1.84561 1.77887 1.83088 1.68303 1.83254 1.81015 2.05137 1.85024 1.87553 2.89477 3.03541 3.04985 2.97793 3.08861 3.16992 3.00544 3.02255 2.94739 2.92456 3.04713 3.17501 3.22574 3.08421 3.27213 3.10401 2.99854 3.05705 3.34440 3.03187 3.21565 3.11811 -2.23516 1.89178 -0.36925 -0.39310 -2.54934 1.47281 2.53350 -1.44977 0.54794 0.79535 3.09526 -1.19022 -1.13806 2.91491 0.70264 -1.52757 -1.43920 0.43409 0.32600 2.19929 2.57165 -1.83825 0.25905 2.08934 2.62083 -1.83207 -1.20543 0.62486 -0.73400 1.37142 -2.91589 -2.68503 -0.57960 1.41627 -2.99968 -1.09910 -1.02318 0.87740 -1.95946 2.22040 2.36712 0.26379 -2.75931 1.28640 -1.13854 1.45595 -0.78152 3.07672 -1.09687 0.61484 0.86380 2.57551 -3.05123 -1.33952 1.25241 -0.58011 -0.79585 -2.62838 -3.02841 1.42225 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00014 0.00020 -0.00031 0.00003 -0.00013 -0.00001 -0.00001 0.00003 0.00001 -0.00029 0.00015 0.00006 0.00017 -0.00021 -0.00071 -0.00000 0.00017 -0.00001 -0.00009 -0.00003 0.00001 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00011 -0.00060 0.00088 -0.00009 -0.00011 -0.00003 -0.00015 -0.00018 0.00006 0.00000 0.00003 -0.00010 -0.00006 0.00024 -0.00018 0.00004 0.00005 0.00008 -0.00025 0.00143 -0.00103 0.00031 -0.00000 0.00041 -0.00113 -0.00027 0.00026 0.00007 0.00017 -0.00012 0.00002 -0.00051 -0.00004 0.00006 0.00031 -0.00071 0.00014 0.00020 0.00000 -0.00021 -0.00014 0.00000 0.00010 -0.00008 -0.00021 0.00010 -0.00021 -0.00005 -0.00023 -0.00010 0.00010 -0.00032 0.00022 0.00033 0.00005 -0.00031 -0.00021 0.00002 -0.00016 -0.00006 0.00017 -0.00001 0.00009 0.00071 -0.00053 0.00015 0.00077 -0.00046 0.00025 0.00090 0.00027 0.00091 0.00027 0.00003 -0.00037 -0.00060 -0.00083 -0.00107 -0.00013 -0.00004 0.00050 0.00058 0.00005 0.00014 0.00029 0.00031 -0.00003 0.00030 0.00032 -0.00002 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0.00006 0.00009 0.00013 0.00021 0.00004 0.00018 0.00020 0.00004 0.00018 0.00011 0.00004 0.00014 0.00008 -0.00005 -0.00012 -0.00010 -0.00018 -0.00003 -0.00011 -0.00021 -0.00031 -0.00018 -0.00027 -0.00007 -0.00017 0.00013 0.00009 0.00018 0.00002 -0.00001 0.00008 -0.00003 -0.00011 0.00008 -0.00000 -0.00002 -0.00001 -0.00019 -0.00019 -0.00023 -0.00004 -0.00006 -0.00020 -0.00001 -0.00003 0.00016 -0.00004 0.00002 -0.00018 -0.00001 -0.00021 -0.00027 -0.00014 -0.00008 0.00006 -0.00028 -0.00015 -0.00002 0.00002 -0.00022 0.00033 -0.00058 0.00006 -0.00039 -0.00001 -0.00000 0.00000 0.00001 -0.00022 0.00034 0.00005 0.00013 -0.00018 -0.00059 -0.00000 -0.00002 -0.00000 -0.00012 -0.00000 0.00001 -0.00008 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00004 -0.00002 0.00017 -0.00063 0.00094 -0.00024 -0.00014 0.00006 -0.00009 -0.00006 0.00009 0.00006 0.00002 -0.00007 -0.00008 0.00008 -0.00014 0.00015 0.00003 0.00005 -0.00018 0.00127 -0.00102 0.00026 0.00002 0.00045 -0.00099 -0.00032 0.00012 0.00006 -0.00004 -0.00013 -0.00002 -0.00038 -0.00007 0.00004 0.00038 -0.00050 0.00008 0.00026 -0.00001 -0.00013 -0.00016 0.00015 0.00022 0.00002 -0.00009 0.00008 -0.00005 -0.00007 -0.00033 -0.00007 0.00017 0.00002 0.00019 0.00054 0.00014 -0.00022 -0.00022 0.00005 -0.00009 -0.00000 0.00026 0.00012 0.00030 0.00074 -0.00035 0.00036 0.00080 -0.00029 0.00036 0.00094 0.00042 0.00099 0.00022 -0.00009 -0.00047 -0.00078 -0.00087 -0.00118 -0.00034 -0.00035 0.00032 0.00032 -0.00002 -0.00002 0.00042 0.00040 0.00016 0.00032 0.00031 0.00006 -0.00010 -0.00009 -0.00001 -0.00000 -0.00040 -0.00016 -0.00043 -0.00019 -0.00099 -0.00135 -0.00121 -0.00094 -0.00130 -0.00116 0.00000 -0.00000 0.00007 0.00007 -0.00015 -0.00015 0.00016 0.00013 -0.00137 -0.00140 -0.00093 -0.00096 1.84874 1.84533 3.25888 3.50625 3.52458 1.91664 2.99342 1.82588 1.82633 1.86507 1.82296 3.38178 3.34850 1.97232 1.92123 2.80800 2.97788 1.82587 3.25904 1.82502 3.53286 1.86804 1.82597 3.42235 1.85395 1.85859 1.84150 1.84537 1.82409 1.87550 1.82005 1.68910 1.84101 1.80077 2.20928 1.43997 1.86503 1.88972 2.19992 1.87097 1.86945 1.85192 1.82998 1.94426 1.95582 1.99162 1.46821 1.99100 2.11475 1.86305 2.01570 2.08551 2.04125 1.42500 1.84085 2.02417 2.03500 1.84529 1.77899 1.83094 1.68299 1.83241 1.81014 2.05099 1.85016 1.87557 2.89515 3.03491 3.04993 2.97819 3.08860 3.16980 3.00528 3.02270 2.94761 2.92458 3.04704 3.17509 3.22569 3.08415 3.27180 3.10395 2.99871 3.05707 3.34459 3.03240 3.21579 3.11789 -2.23537 1.89183 -0.36933 -0.39310 -2.54908 1.47294 2.53380 -1.44902 0.54759 0.79571 3.09607 -1.19051 -1.13770 2.91585 0.70305 -1.52658 -1.43897 0.43400 0.32554 2.19851 2.57079 -1.83943 0.25871 2.08899 2.62115 -1.83175 -1.20545 0.62483 -0.73358 1.37183 -2.91573 -2.68470 -0.57930 1.41633 -2.99978 -1.09919 -1.02319 0.87740 -1.95986 2.22024 2.36669 0.26360 -2.76030 1.28505 -1.13975 1.45501 -0.78282 3.07556 -1.09687 0.61484 0.86387 2.57558 -3.05138 -1.33967 1.25257 -0.57998 -0.79722 -2.62978 -3.02934 1.42129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001677 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.914867e-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 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 15 17 17 19 19 22 22 25 25 2 3 27 7 17 9 15 13 17 8 11 21 22 10 12 19 25 14 28 16 24 28 18 20 20 21 23 24 26 27 0.9783 0.9765 1.7246 1.8553 1.8654 1.0142 1.5843 0.9662 0.9665 0.987 0.9647 1.7897 1.7718 1.0437 1.0166 1.486 1.5761 0.9662 1.7246 0.9658 1.8696 0.9885 0.9663 1.8111 0.9811 0.9835 0.9745 0.9765 0.9653 0.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 8 8 11 4 4 10 5 5 14 4 4 4 16 16 24 3 3 3 6 6 18 10 10 20 8 8 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 8 11 21 11 21 21 10 12 12 14 28 28 16 24 28 24 28 28 6 18 20 18 20 20 20 21 21 23 24 24 26 27 27 104.2788 96.7792 105.4724 103.2123 126.5286 82.5177 106.8664 108.2696 126.0516 107.202 107.1063 106.1041 104.8487 111.402 112.0643 114.1069 84.13 114.0674 121.1647 106.7417 115.501 119.4181 117.0131 81.6319 105.4716 115.9506 116.6539 105.7459 101.9218 104.9015 96.4305 104.997 103.7142 117.5349 106.0108 107.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 9 7 9 9 17 7 15 1 13 1 1 9 7 9 9 17 7 15 1 2 3 4 8 10 12 20 21 24 27 28 2 3 4 8 10 12 20 21 24 27 7 17 15 22 19 25 19 19 22 25 15 7 17 15 22 19 25 19 19 22 25 9 4 7 9 1 5 2 3 3 8 26 9 4 7 9 1 5 2 3 3 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9162 174.7433 170.6231 176.9641 181.6233 172.1991 173.1792 168.8732 167.5652 174.5878 181.9148 184.8215 176.7125 187.4791 177.8468 171.8034 175.1561 191.6201 173.7131 184.243 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 3 3 3 27 27 27 2 2 2 27 27 27 2 2 3 3 2 2 8 8 11 11 2 2 11 11 21 21 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 4 16 16 28 28 3 3 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 8 11 21 8 11 21 6 18 20 6 18 20 12 26 12 26 10 20 10 20 10 20 23 24 23 24 23 24 16 24 28 16 24 28 20 21 20 21 26 27 26 27 4 16 24 4 16 24 8 23 8 23 8 23 10 21 10 21 10 -128.065 108.3911 -21.1562 -22.5229 -146.0667 84.386 145.1591 -83.0655 31.3944 45.5701 177.3455 -68.1946 -65.2061 167.0122 40.2581 -87.5235 -82.4598 24.8713 18.6787 126.0098 147.3447 -105.3241 14.8426 119.7103 150.1627 -104.9696 -69.0661 35.8016 -42.055 78.5768 -167.0679 -153.8406 -33.2088 81.1465 -171.869 -62.9738 -58.6239 50.2713 -112.269 127.2195 135.6258 15.1143 -158.097 73.7055 -65.2334 83.4197 -44.7778 176.2833 -62.8459 35.228 49.492 147.5659 -174.8228 -76.7489 71.758 -33.2381 -45.5989 -150.595 -173.5149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252137436 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:-2.5499,.5601,1.3766;-2.1904,1.1824,.7115;-3.0215,-.11,.8458;1.3148,-.8212,-.601;5.5062,-.2484,.3539;-3.658,-2.3044,-.0882;-1.2813,2.0633,-.6074;-.3535,2.1739,-.2862;.4806,-1.3432,-.3602;-.2989,-.9961,-.9517;-1.5469,2.908,-.9903;.2344,-1.117,.6103;4.7931,-.9001,.3252;5.166,-1.6529,-.1522;2.5844,.073,-.9021;2.7636,.1845,-1.8448;-3.6765,-1.3787,-.3645;-4.5575,-1.2383,-.7357;-1.4397,-.435,-1.7476;-2.2538,-.8061,-1.347;-1.43,.5073,-1.4653;1.2576,2.1777,.366;1.1815,1.9064,1.2986;1.766,1.4595,-.0647;-.2317,-.6961,2.0124;-.426,-1.4674,2.5604;-1.1042,-.2503,1.8537;3.4151,-.2776,-.4951; 0.000000 0.979232 0.000000 0.976318 1.542402 0.000000 4.555687 4.245413 4.626256 0.000000 8.160859 7.836653 8.542976 4.336779 0.000000 3.402753 3.866676 2.468366 5.214603 9.402424 0.000000 2.793745 1.828054 3.140525 3.880696 7.234511 4.999503 0.000000 3.192757 2.313635 3.689985 3.442819 6.372885 5.569098 0.988028 0.000000 3.977769 3.829050 3.903812 1.013114 5.192813 4.257476 3.843100 3.615457 0.000000 3.593030 3.330213 3.380661 1.660600 5.996886 3.706931 3.231667 3.239635 1.038223 0.000000 3.481522 2.507563 3.828026 4.716779 7.843272 5.695600 0.964782 1.568091 4.751922 4.098960 0.000000 3.339430 3.343239 3.416163 1.649861 5.349043 4.128993 3.727490 3.461181 1.026502 1.654971 4.683577 0.000000 7.560208 7.297657 7.871668 3.600372 0.966428 8.576992 6.822734 6.025870 4.389082 5.250535 7.511897 4.572789 0.000000 8.171257 7.931106 8.391177 3.965491 1.531191 8.848298 7.455560 6.717743 4.700265 5.561989 8.158964 5.018935 0.966311 0.000000 5.638318 5.160778 5.874919 1.581805 3.196531 6.729238 4.357964 3.663965 2.593324 3.075513 5.011314 3.037465 2.707692 3.194675 0.000000 6.225074 5.663302 6.386960 2.158114 3.541664 7.107602 4.628446 4.012914 3.122496 3.401507 5.169991 3.757445 3.162900 3.465899 0.965990 0.000000 2.838929 3.150472 1.871726 5.027952 9.279887 0.966254 4.200390 4.865183 4.157284 3.449623 4.827282 4.039052 8.511155 8.849360 6.449494 6.790478 0.000000 3.424420 3.682017 2.476599 5.888671 10.170829 1.537909 4.652977 5.433145 5.053184 4.271003 5.130291 4.978846 9.416714 9.749869 7.263220 7.540126 0.966284 0.000000 3.461692 3.037545 3.055034 3.008582 7.259307 3.342088 2.750718 3.181509 2.537230 1.499993 3.429349 2.971160 6.584954 6.903995 4.143278 4.249883 2.794109 3.374878 0.000000 3.061427 2.862827 2.425343 3.645817 7.963813 2.408636 3.118694 3.690161 2.956235 2.003555 3.797576 3.181044 7.243248 7.563000 4.937540 5.138468 1.821381 2.422292 0.980282 0.000000 3.054992 2.402531 2.873084 3.169539 7.210536 3.842683 1.782999 2.307957 2.880277 1.950274 2.450012 3.117152 6.626769 7.063905 4.076947 4.223155 3.132981 3.655197 0.983722 1.554893 0.000000 4.258519 3.605411 4.875907 3.151431 4.892498 6.667771 2.721528 1.738147 3.678035 3.772570 3.199786 3.458582 4.687650 5.497075 2.792549 3.335948 6.125969 6.833636 4.309209 4.916089 3.656118 0.000000 3.967602 3.498413 4.683599 3.326524 4.923252 6.563162 3.118166 2.222542 3.715222 3.959827 3.699612 3.242179 4.676252 5.536226 3.189474 3.917781 6.095765 6.853032 4.651091 5.114567 4.051747 0.974263 0.000000 4.638171 4.041309 5.119754 2.385933 4.133004 6.602068 3.153534 2.247565 3.097542 3.328745 3.732322 3.072434 3.857908 4.610370 1.814838 2.406196 6.145410 6.907584 4.086301 4.789167 3.616985 0.979633 1.549161 0.000000 2.712214 3.009621 3.080202 3.039284 5.989513 4.328880 3.947022 3.679087 2.560412 2.980092 4.871938 1.536368 5.304424 5.893761 4.125109 4.962396 4.240616 5.153592 3.958013 3.922679 3.870215 3.631415 3.046189 3.598824 0.000000 3.165883 3.681470 3.394001 3.666397 6.445558 4.261673 4.819953 4.622550 3.060651 3.545932 5.745288 2.088509 5.705870 6.217977 4.839887 5.684024 4.373689 5.290278 4.544578 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3.87397 3.88918 3.90817 3.90905 3.92040 3.93295 3.94500 3.94699 4.96184 4.97313 4.97735 4.98869 5.00848 5.01485 5.02299 5.04148 5.15755 5.36981 5.38099 5.39150 5.39603 5.41856 5.44635 5.45523 5.48859 5.58920 5.60154 5.64962 5.65513 5.65962 5.66863 5.67832 5.74465 5.75753 5.76588 49.84398 49.85646 49.86947 49.89188 49.90580 49.91606 49.92534 49.93029 49.97890 1-A. 2.5923 -4.6121 -2.9355 6.0506 16.9949 -45.2326 -58.2468 5.4183 -3.2548 -7.2622 45.8230 -16.4044 -29.4186 5.4183 -3.2548 -7.2622 147.3238 -19.6886 5.0039 -40.4101 -95.3933 -75.4004 22.3107 -4.7273 -3.1130 21.8107 -135.2493 -548.7114 -489.3656 64.8561 19.3304 -33.3113 -54.8827 -41.5122 -52.4009 -296.6027 -471.6280 -149.6712 36.0636 10.2909 26.6328 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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3.085238 2.986556 3.058045 4.148097 2.081368 6.271341 6.940844 4.659657 5.382745 3.662870 4.488517 3.638988 3.497608 3.389805 3.193276 2.357993 3.636178 0.992461 1.578472 0.000000 6.429752 6.034759 6.624187 2.182745 2.263634 7.362721 5.244291 4.500304 3.145976 3.807045 5.843163 3.486367 1.724625 2.271522 0.988524 1.568401 7.171575 8.017058 4.973176 5.736646 4.984680 3.387368 3.566036 2.462481 4.442744 4.948858 5.190298 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= 320 320 320 320 320 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= 1.51D-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 1.01990464e+00 -1.81455269e+00 -1.15492059e+00 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 -0.000151655 -0.000006917 -0.000001232 0.000026083 0.000051781 0.000036370 0.000100167 -0.000028284 -0.000059352 0.000056011 -0.000071513 0.000036116 0.000000550 -0.000012962 -0.000012729 0.000017759 0.000004664 0.000022805 -0.000139274 -0.000002458 -0.000154372 0.000090925 -0.000048640 0.000021597 -0.000070422 -0.000046192 0.000062516 0.000036882 0.000039754 -0.000054387 0.000103914 0.000045888 0.000034138 -0.000016544 0.000019019 -0.000021682 0.000012731 0.000030616 0.000011330 -0.000016477 -0.000014144 0.000027532 0.000045815 -0.000054804 -0.000045532 -0.000062798 0.000002726 0.000004006 0.000017022 0.000001806 -0.000039522 -0.000014640 -0.000020898 0.000026528 -0.000011868 0.000039580 -0.000037481 0.000011078 -0.000042872 0.000005472 -0.000043025 -0.000012406 0.000087683 -0.000722149 -0.001835150 0.007846442 0.000631271 0.001935653 -0.007943898 0.000046258 -0.000112996 0.000137975 -0.000020263 0.000065768 -0.000100993 0.000068888 0.000033715 0.000099853 -0.000028309 -0.000006218 0.000038406 0.000032069 0.000045483 -0.000027590 0.007943898 0.001258062 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768567490437 -688.768568339899 -0.000000849462 -688.768568337896 0.000000002003 -688.768568350826 -0.000000012931 -688.768568350934 -0.000000000107 -688.768568350972 -0.000000000038 -688.768568351 6 6.863464910092e+02 -2.827345823858e+03 8.457209767998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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) PT36548.300S Wed Aug 2 09:30:44 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 -0.738088 0.377975 0.384007 0.529205 0.333514 0.327055 -0.767739 0.407024 -0.672290 0.507694 0.356079 0.476281 -0.656172 0.332269 -0.818194 0.340376 -0.665332 0.340394 -0.749052 0.412909 0.387829 -0.673316 0.300042 0.413080 -0.751617 0.341972 0.435523 0.488571 1.00000 -19.17716 -19.14804 -19.14333 -19.14184 -19.14007 -19.13199 -19.13142 -19.12119 -19.12032 -1.08241 -1.03774 -1.03596 -1.02962 -1.02486 -1.02302 -1.01250 -1.00768 -1.00051 -0.57824 -0.57151 -0.55283 -0.54995 -0.54932 -0.54524 -0.54408 -0.53692 -0.52790 -0.52706 -0.45853 -0.45416 -0.42413 -0.41448 -0.40872 -0.40158 -0.39878 -0.38887 -0.37535 -0.34721 -0.34297 -0.33932 -0.33790 -0.33538 -0.33181 -0.32330 -0.32239 0.00279 0.02157 0.04155 0.05004 0.06185 0.07974 0.08801 0.09856 0.10324 0.10588 0.11301 0.12367 0.12975 0.13339 0.14304 0.14770 0.15253 0.15370 0.16781 0.17088 0.17507 0.18362 0.19639 0.20034 0.20699 0.20807 0.21341 0.21437 0.21520 0.22512 0.23123 0.23511 0.24664 0.25174 0.25632 0.25851 0.26758 0.27075 0.27458 0.27761 0.28272 0.28709 0.29483 0.29936 0.31071 0.31801 0.32472 0.34281 0.37844 0.38617 0.42919 0.44242 0.44855 0.48759 0.49148 0.49463 0.50221 0.50627 0.51820 0.52291 0.53408 0.54408 0.55041 0.55560 0.57236 0.58312 0.59770 0.60982 0.62635 0.63686 0.64803 0.66329 0.68635 0.69176 0.88755 0.91495 0.92090 0.93626 0.95680 0.96256 0.96855 0.97481 0.99450 1.00683 1.01585 1.01953 1.02571 1.03619 1.04584 1.05126 1.05476 1.06000 1.06290 1.06932 1.08445 1.09465 1.10143 1.10666 1.11790 1.12045 1.15463 1.19045 1.21430 1.24371 1.25615 1.26066 1.27011 1.27230 1.28603 1.29433 1.30714 1.31653 1.32289 1.33798 1.37161 1.37732 1.39700 1.41237 1.41985 1.43637 1.45877 1.46951 1.49740 1.50413 1.53636 1.55688 1.56128 1.57186 1.58198 1.58554 1.58601 1.60928 1.62224 1.62745 1.66488 1.69103 1.69833 1.70834 1.72039 1.72381 1.73857 1.74630 1.79444 1.80841 1.83222 1.85802 1.88687 1.96919 1.97243 2.02449 2.03608 2.06662 2.08538 2.09969 2.13720 2.14953 2.17316 2.20516 2.25420 2.27883 2.32677 2.34267 2.36635 2.37046 2.40921 2.43896 2.44868 2.52496 2.53382 2.55487 2.56105 2.56764 2.58109 2.60040 2.66918 2.70113 2.72274 2.72778 2.73993 2.76480 2.77257 2.78636 2.80645 2.87836 2.87968 2.92264 3.07470 3.08078 3.09222 3.09804 3.10783 3.11432 3.11802 3.12581 3.13820 3.14853 3.15537 3.15946 3.16648 3.18755 3.20060 3.20798 3.27977 3.28815 3.29400 3.30527 3.30812 3.31451 3.31625 3.33052 3.34163 3.37230 3.49135 3.66507 3.67041 3.68488 3.69675 3.70994 3.72386 3.74456 3.76361 3.86717 3.87228 3.87807 3.88932 3.91097 3.91448 3.93113 3.93594 3.94597 3.95624 4.95958 4.97246 4.98917 4.99192 5.00937 5.01399 5.03483 5.03922 5.15861 5.37096 5.38350 5.39465 5.39722 5.42480 5.43858 5.49197 5.49834 5.59014 5.60060 5.64418 5.65407 5.66135 5.67661 5.69874 5.73236 5.75542 5.77024 49.84385 49.85452 49.87072 49.90083 49.90796 49.91796 49.92564 49.94477 49.98981 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 -0.724195 0.357769 0.396818 0.514729 0.332914 0.330000 -0.746093 0.377631 -0.632975 0.499717 0.365844 0.455795 -0.656183 0.333106 -0.814808 0.342149 -0.670327 0.338851 -0.738282 0.415697 0.377818 -0.682347 0.336654 0.381726 -0.757810 0.369840 0.411718 0.484244 1.00000 1.04326763e+00 -2.32855382e+00 -4.32441393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6517 -5.9186 -1.0992 6.5780 14.3968 -55.8837 -46.7047 4.1033 -5.8102 -8.8607 43.7940 -26.4865 -17.3075 4.1033 -5.8102 -8.8607 165.1736 -33.5716 16.1955 -22.9665 -119.7249 -43.0485 2.5990 11.5270 -7.8408 30.9667 -150.2495 -599.8301 -328.7730 103.9080 -36.2836 2.9856 -65.3095 -35.5230 -40.8631 -288.5672 -466.9861 -153.9790 -41.4348 3.6170 -12.0875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7685684 4.114E-9 1.114E-5 32.6973841,-13.7566475,-18.9407366,3.672414,-2.9593362,-6.8782021 C01 [X(H19O9)] 1.0029444 -1.9641908 -1.3541169 0.000007143 -0.000005373 0.000004199 0.000017908 -0.000010412 0.000012677 -0.000017221 -0.000002122 -0.000004706 0.000028087 0.000013718 -0.000025613 0.000001388 -0.000012683 -0.000011629 -0.000011632 0.000006356 -0.000001837 -0.000007520 0.000009385 0.000000593 -0.000016219 0.000005440 0.000018882 -0.000014316 0.000010889 -0.000000454 -0.000010645 -0.000004694 0.000000275 0.000021462 0.000008471 0.000007690 -0.000006882 -0.000003348 0.000001312 -0.000008172 -0.000001788 -0.000012315 -0.000006814 -0.000010370 -0.000017103 -0.000022664 -0.000011698 0.000018320 -0.000008872 0.000000855 -0.000007054 0.000017741 -0.000003243 0.000012843 -0.000002752 0.000026297 0.000006509 -0.000009012 0.000019940 -0.000009522 -0.000001919 0.000006504 0.000005244 -0.000004635 0.000001818 0.000009532 0.000024479 0.000003677 0.000003722 0.000002629 -0.000003756 -0.000003251 0.000003016 -0.000011675 0.000003261 0.000007059 -0.000009570 0.000001736 0.000000747 -0.000009884 -0.000003219 -0.000001467 -0.000001326 -0.000002780 0.000019082 -0.000011408 -0.000007312 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:-2.6472,.5814,1.321;-2.2784,1.206,.6645;-3.0494,-.1259,.781;1.3171,-.8466,-.5851;5.5239,-.2206,.2747;-3.6316,-2.344,-.1813;-1.2451,2.0743,-.6083;-.3517,2.1062,-.1901;.4705,-1.3292,-.3042;-.2983,-.9893,-.9229;-1.4099,2.9476,-.9833;.2407,-1.009,.6329;4.8457,-.9044,.1964;5.2651,-1.6122,-.3102;2.5772,.0443,-.9434;2.7092,.1781,-1.8907;-3.6531,-1.4103,-.4297;-4.5244,-1.268,-.8224;-1.4032,-.4312,-1.745;-2.2288,-.8081,-1.3725;-1.4075,.512,-1.4662;1.1515,1.8455,.7108;.7983,1.1717,1.3198;1.7231,1.3344,.1062;-.1935,-.3291,1.9869;-.1475,-.8635,2.7894;-1.1397,-.0559,1.865;3.4305,-.3008,-.5829; Gaussian 16 GINC-BELVIS18 LAMSABHI Optimization basicity/ CONF84 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:-2.6472,.5814,1.321;-2.2784,1.206,.6645;-3.0494,-.1259,.7811;1.3171,-.8466,-.5851;5.5239,-.2206,.2747;-3.6316,-2.344,-.1813;-1.2451,2.0743,-.6083;-.3517,2.1062,-.1901;.4705,-1.3292,-.3042;-.2983,-.9893,-.9229;-1.4099,2.9476,-.9833;.2407,-1.009,.6329;4.8457,-.9044,.1964;5.2651,-1.6122,-.3102;2.5772,.0443,-.9434;2.7092,.1781,-1.8907;-3.6531,-1.4103,-.4297;-4.5244,-1.268,-.8224;-1.4032,-.4312,-1.745;-2.2288,-.8081,-1.3725;-1.4075,.512,-1.4662;1.1515,1.8455,.7108;.7983,1.1717,1.3198;1.7231,1.3343,.1062;-.1935,-.3291,1.9869;-.1475,-.8635,2.7894;-1.1397,-.0559,1.865;3.4305,-.3008,-.5829; Optimization basicity/ CONF84 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/CONF84/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 2 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 15 15 15 17 17 19 19 22 22 25 25 2 3 27 7 17 9 15 13 17 8 11 21 22 10 12 19 25 14 28 16 24 28 18 20 20 21 23 24 26 27 0.9783 0.9765 1.7246 1.8553 1.8654 1.0142 1.5843 0.9662 0.9665 0.987 0.9647 1.7897 1.7718 1.0437 1.0166 1.486 1.5761 0.9662 1.7246 0.9658 1.8696 0.9885 0.9663 1.8111 0.9811 0.9835 0.9745 0.9765 0.9653 0.9925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 8 8 11 4 4 10 5 5 14 4 4 4 16 16 24 3 3 3 6 6 18 10 10 20 8 8 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 8 11 21 11 21 21 10 12 12 14 28 28 16 24 28 24 28 28 6 18 20 18 20 20 20 21 21 23 24 24 26 27 27 104.2788 96.7792 105.4724 103.2123 126.5286 82.5177 106.8664 108.2696 126.0516 107.202 107.1063 106.1041 104.8487 111.402 112.0643 114.1069 84.13 114.0674 121.1647 106.7417 115.501 119.4181 117.0131 81.6319 105.4716 115.9506 116.6539 105.7459 101.9218 104.9015 96.4305 104.997 103.7142 117.5349 106.0108 107.4598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 7 9 9 17 7 15 1 13 1 1 9 7 9 9 17 7 15 1 13 2 3 4 8 10 12 20 21 24 27 28 2 3 4 8 10 12 20 21 24 27 28 7 17 15 22 19 25 19 19 22 25 15 7 17 15 22 19 25 19 19 22 25 15 9 4 7 9 1 5 2 3 3 8 26 9 4 7 9 1 5 2 3 3 8 26 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9162 174.7433 170.6231 176.9641 181.6233 172.1991 173.1792 168.8732 167.5652 174.5878 181.9148 184.8215 176.7125 187.4791 177.8468 171.8034 175.1561 191.6201 173.7131 184.243 178.6546 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 3 3 3 27 27 27 2 2 2 27 27 27 2 2 3 3 2 2 8 8 11 11 2 2 11 11 21 21 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 4 16 16 28 28 3 3 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 8 11 21 8 11 21 6 18 20 6 18 20 12 26 12 26 10 20 10 20 10 20 23 24 23 24 23 24 16 24 28 16 24 28 20 21 20 21 26 27 26 27 4 16 24 4 16 24 8 23 8 23 8 23 10 21 10 21 10 21 -128.065 108.3911 -21.1562 -22.5229 -146.0667 84.386 145.1591 -83.0655 31.3944 45.5701 177.3455 -68.1946 -65.2061 167.0122 40.2581 -87.5235 -82.4598 24.8713 18.6787 126.0098 147.3447 -105.3241 14.8426 119.7103 150.1627 -104.9696 -69.0661 35.8016 -42.055 78.5768 -167.0679 -153.8406 -33.2088 81.1465 -171.869 -62.9738 -58.6239 50.2713 -112.269 127.2195 135.6258 15.1143 -158.097 73.7055 -65.2334 83.4197 -44.7778 176.2833 -62.8459 35.228 49.492 147.5659 -174.8228 -76.7489 71.758 -33.2381 -45.5989 -150.595 -173.5149 81.489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00067 0.00080 0.00123 0.00160 0.00167 0.00198 0.00234 0.00247 0.00293 0.00371 0.00449 0.00533 0.00539 0.00607 0.00675 0.00718 0.00737 0.00795 0.00814 0.00893 0.00905 0.00995 0.01053 0.01083 0.01101 0.01144 0.01193 0.01230 0.01317 0.01338 0.01455 0.01487 0.01621 0.01689 0.01729 0.01811 0.01948 0.01957 0.02051 0.02250 0.02402 0.02497 0.02557 0.02753 0.02977 0.03155 0.03559 0.04354 0.05055 0.05136 0.05334 0.05637 0.05885 0.06019 0.06173 0.06771 0.08065 0.12475 0.29850 0.34981 0.36641 0.40975 0.41521 0.43828 0.44020 0.44845 0.45936 0.47168 0.47312 0.47548 0.52275 0.52283 0.52545 0.52548 0.52559 0.52699 0.52861 Angle between quadratic step and forces= 59.86 degrees. 1 2 3 0.00122660 0.00000187 0.00000000 0.00000210 0.00000070 0.00000070 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 1.84876 1.84531 3.25910 3.50592 3.52516 1.91657 2.99381 1.82588 1.82633 1.86507 1.82295 3.38200 3.34815 1.97227 1.92110 2.80818 2.97847 1.82587 3.25907 1.82503 3.53298 1.86804 1.82596 3.42243 1.85394 1.85858 1.84151 1.84536 1.82408 1.87548 1.82001 1.68912 1.84084 1.80139 2.20834 1.44021 1.86517 1.88966 2.20002 1.87103 1.86936 1.85187 1.82996 1.94433 1.95589 1.99154 1.46835 1.99085 2.11472 1.86299 2.01587 2.08424 2.04226 1.42475 1.84083 2.02372 2.03599 1.84561 1.77887 1.83088 1.68303 1.83254 1.81015 2.05137 1.85024 1.87553 2.89477 3.03541 3.04985 2.97793 3.08861 3.16992 3.00544 3.02255 2.94739 2.92456 3.04713 3.17501 3.22574 3.08421 3.27213 3.10401 2.99854 3.05705 3.34440 3.03187 3.21565 3.11811 -2.23516 1.89178 -0.36925 -0.39310 -2.54934 1.47281 2.53350 -1.44977 0.54794 0.79535 3.09526 -1.19022 -1.13806 2.91491 0.70264 -1.52757 -1.43920 0.43409 0.32600 2.19929 2.57165 -1.83825 0.25905 2.08934 2.62083 -1.83207 -1.20543 0.62486 -0.73400 1.37142 -2.91589 -2.68503 -0.57960 1.41627 -2.99968 -1.09910 -1.02318 0.87740 -1.95946 2.22040 2.36712 0.26379 -2.75931 1.28640 -1.13854 1.45595 -0.78152 3.07672 -1.09687 0.61484 0.86380 2.57551 -3.05123 -1.33952 1.25241 -0.58011 -0.79585 -2.62838 -3.02841 1.42225 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00008 -0.00062 0.00114 -0.00162 0.00027 -0.00143 -0.00000 -0.00002 -0.00007 0.00001 0.00010 0.00103 -0.00024 0.00005 0.00075 -0.00023 0.00000 -0.00104 0.00001 -0.00040 0.00011 -0.00000 0.00029 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00010 0.00007 0.00028 -0.00056 0.00350 -0.00089 -0.00025 0.00013 -0.00190 0.00021 0.00013 0.00011 0.00003 0.00016 -0.00011 -0.00046 0.00017 0.00075 -0.00094 0.00004 0.00054 0.00190 -0.00357 -0.00001 0.00005 0.00246 -0.00075 -0.00033 -0.00049 0.00005 -0.00049 -0.00017 -0.00009 -0.00040 -0.00052 -0.00006 0.00010 0.00021 0.00022 0.00064 -0.00012 -0.00005 -0.00024 0.00082 0.00011 0.00022 0.00014 0.00037 0.00017 -0.00033 -0.00066 -0.00020 0.00028 0.00043 -0.00020 0.00062 -0.00010 -0.00019 0.00006 -0.00155 0.00018 0.00035 -0.00125 0.00048 0.00316 0.00113 0.00019 0.00297 0.00093 -0.00001 0.00021 0.00118 0.00039 0.00136 -0.00014 -0.00051 -0.00086 -0.00123 -0.00342 -0.00378 -0.00070 -0.00086 0.00325 0.00309 0.00020 0.00004 0.00163 0.00062 0.00132 0.00133 0.00031 0.00101 -0.00016 -0.00040 0.00006 -0.00018 -0.00073 0.00006 -0.00113 -0.00035 -0.00131 -0.00138 -0.00049 -0.00136 -0.00143 -0.00054 0.00064 0.00013 0.00016 -0.00035 -0.00032 -0.00083 -0.00039 0.00022 -0.00256 -0.00195 -0.00454 -0.00393 -0.00009 0.00008 -0.00062 0.00114 -0.00162 0.00027 -0.00143 -0.00000 -0.00002 -0.00007 0.00001 0.00010 0.00103 -0.00024 0.00005 0.00075 -0.00023 0.00000 -0.00104 0.00001 -0.00040 0.00011 -0.00000 0.00029 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00010 0.00007 0.00028 -0.00056 0.00350 -0.00089 -0.00026 0.00013 -0.00189 0.00021 0.00013 0.00011 0.00003 0.00016 -0.00011 -0.00046 0.00017 0.00075 -0.00094 0.00004 0.00054 0.00190 -0.00357 -0.00001 0.00005 0.00245 -0.00075 -0.00033 -0.00049 0.00005 -0.00049 -0.00017 -0.00009 -0.00040 -0.00052 -0.00006 0.00010 0.00021 0.00022 0.00064 -0.00012 -0.00005 -0.00024 0.00082 0.00011 0.00022 0.00014 0.00037 0.00017 -0.00033 -0.00066 -0.00020 0.00028 0.00043 -0.00020 0.00062 -0.00010 -0.00019 0.00006 -0.00155 0.00018 0.00035 -0.00126 0.00048 0.00317 0.00112 0.00019 0.00297 0.00093 -0.00001 0.00021 0.00118 0.00039 0.00136 -0.00014 -0.00051 -0.00087 -0.00123 -0.00341 -0.00378 -0.00070 -0.00086 0.00325 0.00309 0.00020 0.00004 0.00163 0.00062 0.00132 0.00133 0.00031 0.00101 -0.00016 -0.00040 0.00006 -0.00018 -0.00073 0.00006 -0.00113 -0.00035 -0.00131 -0.00138 -0.00049 -0.00136 -0.00143 -0.00054 0.00064 0.00013 0.00016 -0.00035 -0.00032 -0.00083 -0.00039 0.00022 -0.00256 -0.00195 -0.00454 -0.00393 1.84867 1.84539 3.25848 3.50706 3.52354 1.91684 2.99238 1.82588 1.82631 1.86501 1.82296 3.38210 3.34918 1.97203 1.92115 2.80894 2.97824 1.82588 3.25803 1.82504 3.53258 1.86815 1.82596 3.42271 1.85390 1.85858 1.84148 1.84537 1.82408 1.87553 1.82011 1.68918 1.84113 1.80084 2.21184 1.43931 1.86491 1.88979 2.19812 1.87124 1.86948 1.85198 1.82998 1.94449 1.95578 1.99108 1.46851 1.99160 2.11379 1.86303 2.01641 2.08613 2.03869 1.42474 1.84087 2.02618 2.03525 1.84529 1.77838 1.83092 1.68254 1.83237 1.81007 2.05097 1.84972 1.87547 2.89487 3.03562 3.05006 2.97857 3.08848 3.16987 3.00520 3.02337 2.94751 2.92479 3.04727 3.17539 3.22591 3.08389 3.27147 3.10381 2.99882 3.05748 3.34420 3.03249 3.21555 3.11792 -2.23510 1.89023 -0.36907 -0.39274 -2.55060 1.47329 2.53667 -1.44864 0.54813 0.79832 3.09619 -1.19023 -1.13785 2.91609 0.70303 -1.52622 -1.43933 0.43358 0.32514 2.19805 2.56824 -1.84204 0.25835 2.08847 2.62408 -1.82898 -1.20523 0.62490 -0.73237 1.37204 -2.91456 -2.68370 -0.57929 1.41729 -2.99984 -1.09950 -1.02312 0.87722 -1.96019 2.22046 2.36598 0.26345 -2.76063 1.28502 -1.13903 1.45459 -0.78295 3.07618 -1.09623 0.61498 0.86395 2.57516 -3.05155 -1.34035 1.25203 -0.57989 -0.79841 -2.63033 -3.03295 1.41832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.005797 0.001226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.155293e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 606.5245840132 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) -0.0263691003 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978324 0.000000 0.976497 1.543344 0.000000 4.624752 4.324656 4.631638 0.000000 8.276765 7.941232 8.588728 4.339130 0.000000 3.432731 3.892158 2.486953 5.186059 9.409562 0.000000 2.813750 1.855252 3.166504 3.885462 7.201734 5.039747 0.000000 3.142919 2.291952 3.633576 3.414647 6.336585 5.528290 0.986953 0.000000 4.001435 3.862894 3.874912 1.014207 5.205877 4.227527 3.823488 3.534211 0.000000 3.608276 3.355628 3.349244 1.656492 5.993558 3.673734 3.221931 3.181482 1.043678 0.000000 3.527052 2.550115 3.904816 4.689532 7.726461 5.794892 0.964666 1.567525 4.721062 4.091343 0.000000 3.367891 3.354556 3.409728 1.633602 5.353713 4.176079 3.640702 3.276061 1.016603 1.646619 4.581679 0.000000 7.721135 7.444855 7.954880 3.614560 0.966215 8.606981 6.827690 6.018766 4.424232 5.265039 7.440606 4.626856 0.000000 8.371193 8.111513 8.516454 4.030895 1.531542 8.927663 7.487389 6.737121 4.802960 5.631548 8.111787 5.147607 0.966210 0.000000 5.719290 5.245175 5.887353 1.584256 3.199494 6.695831 4.340819 3.660198 2.594867 3.055677 4.932362 3.008886 2.710188 3.220190 0.000000 6.258495 5.697549 6.355459 2.166196 3.573511 7.034857 4.569038 3.997301 3.130618 3.368154 5.045890 3.724412 3.176801 3.497926 0.965762 0.000000 2.836063 3.151462 1.865436 5.004454 9.280509 0.966454 4.239375 4.829263 4.126233 3.416877 4.932507 4.056014 8.536802 8.921225 6.418398 6.718336 0.000000 3.396747 3.657277 2.459852 5.861482 10.162099 1.538153 4.687239 5.403327 5.022027 4.236475 5.243777 4.989050 9.432322 9.808891 7.222825 7.453684 0.966259 0.000000 3.460239 3.041735 3.030514 2.986326 7.218602 3.327168 2.755749 3.156179 2.528445 1.486027 3.463612 2.948000 6.560638 6.922403 4.088081 4.159871 2.783987 3.360541 0.000000 3.059528 2.865055 2.403431 3.632524 7.947520 2.397055 3.140020 3.662607 2.949409 1.990484 3.863643 3.187550 7.247058 7.611425 4.899870 5.062159 1.811069 2.404931 0.981065 0.000000 3.051274 2.404198 2.855324 3.169466 7.184093 3.841168 1.789676 2.298796 2.875213 1.944073 2.483061 3.071814 6.623638 7.097293 4.045955 4.151970 3.132431 3.646629 0.983518 1.557580 0.000000 4.049758 3.489330 4.640989 2.992403 4.855617 6.420747 2.745186 1.771767 3.401899 3.578714 3.262764 2.997339 4.633976 5.469920 2.830790 3.460418 5.914782 6.652823 4.212000 4.775833 3.614695 0.000000 3.495728 3.145919 4.096179 2.823325 5.036037 5.851263 2.950887 2.115541 2.999847 3.301804 3.651658 2.353323 4.685424 5.509871 3.091455 3.865938 5.435229 6.234717 4.099835 4.509041 3.614175 0.974483 0.000000 4.598076 4.042314 5.036295 2.323648 4.110035 6.502753 3.141337 2.233424 2.971869 3.247217 3.688565 2.822474 3.843270 4.626157 1.869573 2.509334 6.059962 6.831198 4.039528 4.732270 3.598490 0.976524 1.534414 0.000000 2.700600 2.907271 3.106712 3.027401 5.969234 4.536713 3.690190 3.270329 2.586575 2.985639 4.586849 1.576138 5.378684 6.059612 4.050019 4.870168 4.356347 5.246953 3.924455 3.957025 3.755711 2.857677 1.918603 3.158711 0.000000 3.239234 3.652254 3.605380 3.678726 6.237121 4.812097 4.623874 4.211696 3.188961 3.717546 5.509298 2.196039 5.626491 6.282039 4.709755 5.581127 4.790715 5.689133 4.724952 4.653717 4.646518 3.653321 2.682607 3.940740 0.965263 0.000000 1.724639 2.080827 2.196925 3.558707 6.852750 3.953744 3.265850 3.085238 2.986556 3.058045 4.148097 2.081368 6.271341 6.940844 4.659657 5.382745 3.662870 4.488517 3.638988 3.497608 3.389805 3.193276 2.357993 3.636178 0.992461 1.578472 0.000000 6.429752 6.034759 6.624187 2.182745 2.263634 7.362721 5.244291 4.500304 3.145976 3.807045 5.843163 3.486367 1.724625 2.271522 0.988524 1.568401 7.171575 8.017058 4.973176 5.736646 4.984680 3.387368 3.566036 2.462481 4.442744 4.948858 5.190298 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:-2.6587,1.0205,.9735;-2.2998,1.3268,.1164;-3.046,.1467,.7739;1.337,-.9923,-.1976;5.5289,.0081,.3076;-3.584,-2.2811,.811;-1.2792,1.6139,-1.406;-.3878,1.8311,-1.0424;.4987,-1.3321,.2611;-.2745,-1.2905,-.4387;-1.4593,2.2529,-2.1059;.2603,-.6593,.985;4.8638,-.6596,.5206;5.2978,-1.5053,.3475;2.5812,-.3045,-.8967;2.7134,-.5695,-1.816;-3.6222,-1.5325,.201;-4.4949,-1.58,-.2111;-1.3873,-1.1397,-1.4119;-2.2068,-1.3452,-.9133;-1.41,-.1656,-1.5453;1.1175,1.9911,-.1216;.7752,1.6207,.7122;1.7002,1.2871,-.4657;-.1903,.5089,1.9422;-.1366,.3525,2.8932;-1.1411,.6907,1.7236;3.4398,-.4554,-.4306; 1.1559907 0.4152354 0.3936863 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= 1.51D-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 -688.768568350981 -688.768568351 1 6.863464841256e+02 -2.827345810935e+03 8.457209707605e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1210576694. 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= 3774873600 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= 3.78D+01 1.40D+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= 1.23D+00 1.74D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.01D-02 8.89D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.39D-05 4.48D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.53D-08 1.85D-05. 53 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.89D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.79D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 476 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.369 1.134 92.048 1.293 -0.514 94.492 93.452 1.046 86.474 0.998 -1.478 89.057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8895.500S Wed Aug 2 09:40:03 2023 -19.17716 -19.14804 -19.14333 -19.14184 -19.14007 -19.13199 -19.13142 -19.12119 -19.12032 -1.08241 -1.03774 -1.03596 -1.02962 -1.02486 -1.02302 -1.01250 -1.00768 -1.00051 -0.57824 -0.57151 -0.55283 -0.54995 -0.54932 -0.54524 -0.54408 -0.53692 -0.52790 -0.52706 -0.45853 -0.45416 -0.42413 -0.41448 -0.40872 -0.40158 -0.39878 -0.38887 -0.37535 -0.34721 -0.34297 -0.33932 -0.33789 -0.33538 -0.33181 -0.32330 -0.32239 0.00279 0.02157 0.04155 0.05004 0.06185 0.07974 0.08801 0.09856 0.10324 0.10588 0.11301 0.12367 0.12975 0.13339 0.14304 0.14770 0.15253 0.15370 0.16781 0.17088 0.17507 0.18362 0.19639 0.20034 0.20699 0.20807 0.21341 0.21437 0.21520 0.22512 0.23123 0.23511 0.24664 0.25174 0.25632 0.25851 0.26758 0.27075 0.27458 0.27761 0.28272 0.28709 0.29483 0.29936 0.31071 0.31801 0.32472 0.34281 0.37844 0.38617 0.42919 0.44242 0.44855 0.48759 0.49148 0.49463 0.50221 0.50627 0.51820 0.52291 0.53408 0.54408 0.55041 0.55560 0.57236 0.58312 0.59770 0.60982 0.62635 0.63686 0.64803 0.66329 0.68635 0.69176 0.88755 0.91495 0.92090 0.93626 0.95680 0.96256 0.96855 0.97481 0.99450 1.00683 1.01585 1.01953 1.02571 1.03619 1.04584 1.05126 1.05476 1.06000 1.06290 1.06932 1.08445 1.09465 1.10143 1.10666 1.11790 1.12045 1.15463 1.19045 1.21430 1.24371 1.25615 1.26066 1.27011 1.27230 1.28603 1.29433 1.30714 1.31653 1.32289 1.33798 1.37161 1.37732 1.39700 1.41237 1.41985 1.43637 1.45877 1.46951 1.49740 1.50413 1.53636 1.55688 1.56128 1.57186 1.58198 1.58554 1.58601 1.60928 1.62224 1.62745 1.66488 1.69103 1.69833 1.70834 1.72039 1.72381 1.73857 1.74630 1.79444 1.80841 1.83222 1.85802 1.88687 1.96919 1.97243 2.02449 2.03608 2.06662 2.08538 2.09969 2.13720 2.14953 2.17316 2.20516 2.25420 2.27883 2.32677 2.34267 2.36635 2.37046 2.40921 2.43896 2.44868 2.52496 2.53382 2.55487 2.56105 2.56764 2.58109 2.60040 2.66918 2.70113 2.72274 2.72778 2.73993 2.76480 2.77257 2.78636 2.80645 2.87836 2.87968 2.92264 3.07470 3.08078 3.09222 3.09804 3.10783 3.11432 3.11802 3.12581 3.13820 3.14853 3.15537 3.15946 3.16648 3.18755 3.20060 3.20798 3.27977 3.28815 3.29400 3.30527 3.30812 3.31451 3.31625 3.33052 3.34163 3.37230 3.49135 3.66507 3.67041 3.68488 3.69675 3.70994 3.72386 3.74456 3.76361 3.86717 3.87228 3.87807 3.88932 3.91097 3.91448 3.93113 3.93594 3.94597 3.95624 4.95958 4.97246 4.98917 4.99192 5.00937 5.01399 5.03483 5.03922 5.15861 5.37096 5.38350 5.39465 5.39722 5.42480 5.43858 5.49197 5.49834 5.59014 5.60060 5.64418 5.65407 5.66135 5.67661 5.69874 5.73236 5.75542 5.77024 49.84385 49.85452 49.87072 49.90083 49.90796 49.91796 49.92564 49.94477 49.98981 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 -0.724195 0.357769 0.396818 0.514729 0.332914 0.330000 -0.746093 0.377631 -0.632975 0.499717 0.365844 0.455795 -0.656183 0.333106 -0.814808 0.342149 -0.670327 0.338851 -0.738282 0.415697 0.377818 -0.682347 0.336654 0.381726 -0.757810 0.369840 0.411718 0.484244 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 0.030392 -0.002618 0.837266 0.009838 0.011585 -0.001476 0.055233 0.036032 0.023748 1.00000 1.04326747e+00 -2.32855352e+00 -4.32441124e-01 1.01369478e+02 1.13357225e+00 9.20479206e+01 1.29329533e+00 -5.13919913e-01 9.44920365e+01 -20.1870 -2.4600 -0.0012 -0.0010 0.0008 12.5583 26.2790 34.8275 48.9481 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 26.1543 34.5412 48.0080 51.4183 68.2006 79.3851 94.6518 106.9772 116.5788 127.9303 153.7745 162.4215 165.9708 180.5155 206.8424 211.2828 217.0452 224.1141 226.7169 238.2795 244.1018 256.4546 278.6015 286.9658 290.3434 297.1700 314.5674 332.9305 340.0116 365.0098 421.8727 482.0816 500.5271 516.3104 535.3417 575.7775 602.2504 638.8976 678.4381 717.8896 733.8533 774.1076 813.4918 822.5933 837.7232 868.9952 960.2147 1016.5523 1371.0583 1587.5845 1590.7228 1600.1966 1609.7694 1618.1362 1636.5467 1649.0968 1659.1040 1746.7718 1756.3652 2309.4743 2764.3598 2897.1322 3246.0781 3325.4044 3339.1428 3444.3633 3490.1172 3541.2072 3581.8561 3590.8351 3636.9197 3776.7062 3777.5008 3824.1446 3829.5962 3836.9288 3855.1595 3856.5179 5.1106 5.0531 5.2251 4.5598 5.7569 6.3505 5.8199 6.2371 4.1603 1.1069 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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 -688.7685684 1.175E-9 1.114E-5 0.2323564 0.2553287 -688.5132396 -688.5122955 -688.5875053 32.6973828,-13.7566472,-18.9407357,3.6724136,-2.9593375,-6.8782015 C01 [X(H19O9)] 1.0029443 -1.9641907 -1.3541165 -1.2127174 0.0021087 -0.0502458 -0.0087928 -1.0626983 0.0493292 -0.0746574 0.0630275 -0.8377527 0.531943 0.1259906 -0.1754345 0.1355452 0.5758628 -0.2077368 -0.1533499 -0.1639015 0.5178933 0.4970884 0.1275059 0.1063813 0.1374815 0.6392472 0.2063725 0.0855901 0.1580775 0.4720802 1.2311338 0.4119682 -0.2719326 0.4392729 0.6188045 -0.124003 -0.2990521 -0.134291 0.4265024 0.3113831 -0.0350359 0.0191577 0.0006225 0.3982591 -0.0089206 0.0422652 -0.0002484 0.4316725 0.3613191 -0.0707929 -0.0107557 -0.0354964 0.3498404 0.0066945 -0.0201714 -0.008436 0.4274457 -1.1064381 0.0415513 -0.0780978 0.0049464 -0.9234221 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0.000001742 0.000000747 -0.000009883 -0.000003220 -0.000001480 -0.000001319 -0.000002778 0.000019070 -0.000011403 -0.000007318 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:-2.6472,.5814,1.321;-2.2784,1.206,.6645;-3.0494,-.1259,.781;1.3171,-.8466,-.5851;5.5239,-.2206,.2747;-3.6316,-2.344,-.1813;-1.2451,2.0743,-.6083;-.3517,2.1062,-.1901;.4705,-1.3292,-.3042;-.2983,-.9893,-.9229;-1.4099,2.9476,-.9833;.2407,-1.009,.6329;4.8457,-.9044,.1964;5.2651,-1.6122,-.3102;2.5772,.0443,-.9434;2.7092,.1781,-1.8907;-3.6531,-1.4103,-.4297;-4.5244,-1.268,-.8224;-1.4032,-.4312,-1.745;-2.2288,-.8081,-1.3725;-1.4075,.512,-1.4662;1.1515,1.8455,.7108;.7983,1.1717,1.3198;1.7231,1.3344,.1062;-.1935,-.3291,1.9869;-.1475,-.8635,2.7894;-1.1397,-.0559,1.865;3.4305,-.3008,-.5829; Gaussian 16 2-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 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:-2.6472,.5814,1.321;-2.2784,1.206,.6645;-3.0494,-.1259,.7811;1.3171,-.8466,-.5851;5.5239,-.2206,.2747;-3.6316,-2.344,-.1813;-1.2451,2.0743,-.6083;-.3517,2.1062,-.1901;.4705,-1.3292,-.3042;-.2983,-.9893,-.9229;-1.4099,2.9476,-.9833;.2407,-1.009,.6329;4.8457,-.9044,.1964;5.2651,-1.6122,-.3102;2.5772,.0443,-.9434;2.7092,.1781,-1.8907;-3.6531,-1.4103,-.4297;-4.5244,-1.268,-.8224;-1.4032,-.4312,-1.745;-2.2288,-.8081,-1.3725;-1.4075,.512,-1.4662;1.1515,1.8455,.7108;.7983,1.1717,1.3198;1.7231,1.3343,.1062;-.1935,-.3291,1.9869;-.1475,-.8635,2.7894;-1.1397,-.0559,1.865;3.4305,-.3008,-.5829; 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/ CONF84 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 45 606.5245840132 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) -0.0263691003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978324 0.000000 0.976497 1.543344 0.000000 4.624752 4.324656 4.631638 0.000000 8.276765 7.941232 8.588728 4.339130 0.000000 3.432731 3.892158 2.486953 5.186059 9.409562 0.000000 2.813750 1.855252 3.166504 3.885462 7.201734 5.039747 0.000000 3.142919 2.291952 3.633576 3.414647 6.336585 5.528290 0.986953 0.000000 4.001435 3.862894 3.874912 1.014207 5.205877 4.227527 3.823488 3.534211 0.000000 3.608276 3.355628 3.349244 1.656492 5.993558 3.673734 3.221931 3.181482 1.043678 0.000000 3.527052 2.550115 3.904816 4.689532 7.726461 5.794892 0.964666 1.567525 4.721062 4.091343 0.000000 3.367891 3.354556 3.409728 1.633602 5.353713 4.176079 3.640702 3.276061 1.016603 1.646619 4.581679 0.000000 7.721135 7.444855 7.954880 3.614560 0.966215 8.606981 6.827690 6.018766 4.424232 5.265039 7.440606 4.626856 0.000000 8.371193 8.111513 8.516454 4.030895 1.531542 8.927663 7.487389 6.737121 4.802960 5.631548 8.111787 5.147607 0.966210 0.000000 5.719290 5.245175 5.887353 1.584256 3.199494 6.695831 4.340819 3.660198 2.594867 3.055677 4.932362 3.008886 2.710188 3.220190 0.000000 6.258495 5.697549 6.355459 2.166196 3.573511 7.034857 4.569038 3.997301 3.130618 3.368154 5.045890 3.724412 3.176801 3.497926 0.965762 0.000000 2.836063 3.151462 1.865436 5.004454 9.280509 0.966454 4.239375 4.829263 4.126233 3.416877 4.932507 4.056014 8.536802 8.921225 6.418398 6.718336 0.000000 3.396747 3.657277 2.459852 5.861482 10.162099 1.538153 4.687239 5.403327 5.022027 4.236475 5.243777 4.989050 9.432322 9.808891 7.222825 7.453684 0.966259 0.000000 3.460239 3.041735 3.030514 2.986326 7.218602 3.327168 2.755749 3.156179 2.528445 1.486027 3.463612 2.948000 6.560638 6.922403 4.088081 4.159871 2.783987 3.360541 0.000000 3.059528 2.865055 2.403431 3.632524 7.947520 2.397055 3.140020 3.662607 2.949409 1.990484 3.863643 3.187550 7.247058 7.611425 4.899870 5.062159 1.811069 2.404931 0.981065 0.000000 3.051274 2.404198 2.855324 3.169466 7.184093 3.841168 1.789676 2.298796 2.875213 1.944073 2.483061 3.071814 6.623638 7.097293 4.045955 4.151970 3.132431 3.646629 0.983518 1.557580 0.000000 4.049758 3.489330 4.640989 2.992403 4.855617 6.420747 2.745186 1.771767 3.401899 3.578714 3.262764 2.997339 4.633976 5.469920 2.830790 3.460418 5.914782 6.652823 4.212000 4.775833 3.614695 0.000000 3.495728 3.145919 4.096179 2.823325 5.036037 5.851263 2.950887 2.115541 2.999847 3.301804 3.651658 2.353323 4.685424 5.509871 3.091455 3.865938 5.435229 6.234717 4.099835 4.509041 3.614175 0.974483 0.000000 4.598076 4.042314 5.036295 2.323648 4.110035 6.502753 3.141337 2.233424 2.971869 3.247217 3.688565 2.822474 3.843270 4.626157 1.869573 2.509334 6.059962 6.831198 4.039528 4.732270 3.598490 0.976524 1.534414 0.000000 2.700600 2.907271 3.106712 3.027401 5.969234 4.536713 3.690190 3.270329 2.586575 2.985639 4.586849 1.576138 5.378684 6.059612 4.050019 4.870168 4.356347 5.246953 3.924455 3.957025 3.755711 2.857677 1.918603 3.158711 0.000000 3.239234 3.652254 3.605380 3.678726 6.237121 4.812097 4.623874 4.211696 3.188961 3.717546 5.509298 2.196039 5.626491 6.282039 4.709755 5.581127 4.790715 5.689133 4.724952 4.653717 4.646518 3.653321 2.682607 3.940740 0.965263 0.000000 1.724639 2.080827 2.196925 3.558707 6.852750 3.953744 3.265850 3.085238 2.986556 3.058045 4.148097 2.081368 6.271341 6.940844 4.659657 5.382745 3.662870 4.488517 3.638988 3.497608 3.389805 3.193276 2.357993 3.636178 0.992461 1.578472 0.000000 6.429752 6.034759 6.624187 2.182745 2.263634 7.362721 5.244291 4.500304 3.145976 3.807045 5.843163 3.486367 1.724625 2.271522 0.988524 1.568401 7.171575 8.017058 4.973176 5.736646 4.984680 3.387368 3.566036 2.462481 4.442744 4.948858 5.190298 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:-2.6587,1.0205,.9735;-2.2998,1.3268,.1164;-3.046,.1467,.7739;1.337,-.9923,-.1976;5.5289,.0081,.3076;-3.584,-2.2811,.811;-1.2792,1.6139,-1.406;-.3878,1.8311,-1.0424;.4987,-1.3321,.2611;-.2745,-1.2905,-.4387;-1.4593,2.2529,-2.1059;.2603,-.6593,.985;4.8638,-.6596,.5206;5.2978,-1.5053,.3475;2.5812,-.3045,-.8967;2.7134,-.5695,-1.816;-3.6222,-1.5325,.201;-4.4949,-1.58,-.2111;-1.3873,-1.1397,-1.4119;-2.2068,-1.3452,-.9133;-1.41,-.1656,-1.5453;1.1175,1.9911,-.1216;.7752,1.6207,.7122;1.7002,1.2871,-.4657;-.1903,.5089,1.9422;-.1366,.3525,2.8932;-1.1411,.6907,1.7236;3.4398,-.4554,-.4306; 1.1559907 0.4152354 0.3936863 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= 1.51D-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 -688.768568350977 -688.768568351 1 6.863464942034e+02 -2.827345813900e+03 8.457209636475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. PT194S Wed Aug 2 09:40:17 2023 -19.17716 -19.14804 -19.14333 -19.14184 -19.14007 -19.13199 -19.13142 -19.12119 -19.12032 -1.08241 -1.03774 -1.03596 -1.02962 -1.02486 -1.02302 -1.01250 -1.00768 -1.00051 -0.57824 -0.57151 -0.55283 -0.54995 -0.54932 -0.54524 -0.54408 -0.53692 -0.52790 -0.52706 -0.45853 -0.45416 -0.42413 -0.41448 -0.40872 -0.40158 -0.39878 -0.38887 -0.37535 -0.34721 -0.34297 -0.33932 -0.33790 -0.33538 -0.33181 -0.32330 -0.32239 0.00279 0.02157 0.04155 0.05004 0.06185 0.07974 0.08801 0.09856 0.10324 0.10588 0.11301 0.12367 0.12975 0.13339 0.14304 0.14770 0.15253 0.15370 0.16781 0.17088 0.17507 0.18362 0.19639 0.20034 0.20699 0.20807 0.21341 0.21437 0.21520 0.22512 0.23123 0.23511 0.24664 0.25174 0.25632 0.25851 0.26758 0.27075 0.27458 0.27761 0.28272 0.28709 0.29483 0.29936 0.31071 0.31801 0.32472 0.34281 0.37844 0.38617 0.42919 0.44242 0.44855 0.48759 0.49148 0.49463 0.50221 0.50627 0.51820 0.52291 0.53408 0.54408 0.55041 0.55560 0.57236 0.58312 0.59770 0.60982 0.62635 0.63686 0.64803 0.66329 0.68635 0.69176 0.88755 0.91495 0.92090 0.93626 0.95680 0.96256 0.96855 0.97481 0.99450 1.00683 1.01585 1.01953 1.02571 1.03619 1.04584 1.05126 1.05476 1.06000 1.06290 1.06932 1.08445 1.09465 1.10143 1.10666 1.11790 1.12045 1.15463 1.19045 1.21430 1.24371 1.25615 1.26066 1.27011 1.27230 1.28603 1.29433 1.30714 1.31653 1.32289 1.33798 1.37161 1.37732 1.39700 1.41237 1.41985 1.43637 1.45877 1.46951 1.49740 1.50413 1.53636 1.55688 1.56128 1.57186 1.58198 1.58554 1.58601 1.60928 1.62224 1.62745 1.66488 1.69103 1.69833 1.70834 1.72039 1.72381 1.73857 1.74630 1.79444 1.80841 1.83222 1.85802 1.88687 1.96919 1.97243 2.02449 2.03608 2.06662 2.08538 2.09969 2.13720 2.14953 2.17316 2.20516 2.25420 2.27883 2.32677 2.34267 2.36635 2.37046 2.40921 2.43896 2.44868 2.52496 2.53382 2.55487 2.56105 2.56764 2.58109 2.60040 2.66918 2.70113 2.72274 2.72778 2.73993 2.76480 2.77257 2.78636 2.80645 2.87836 2.87968 2.92264 3.07470 3.08078 3.09222 3.09804 3.10783 3.11432 3.11802 3.12581 3.13820 3.14853 3.15537 3.15946 3.16648 3.18755 3.20060 3.20798 3.27977 3.28815 3.29400 3.30527 3.30812 3.31451 3.31625 3.33052 3.34163 3.37230 3.49135 3.66507 3.67041 3.68488 3.69675 3.70994 3.72386 3.74456 3.76361 3.86717 3.87228 3.87807 3.88932 3.91097 3.91448 3.93113 3.93594 3.94597 3.95624 4.95958 4.97246 4.98917 4.99192 5.00937 5.01399 5.03483 5.03922 5.15861 5.37096 5.38350 5.39465 5.39722 5.42480 5.43858 5.49197 5.49834 5.59014 5.60060 5.64418 5.65407 5.66135 5.67661 5.69874 5.73236 5.75542 5.77024 49.84385 49.85452 49.87072 49.90083 49.90796 49.91796 49.92564 49.94477 49.98981 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 -0.724195 0.357769 0.396819 0.514729 0.332914 0.330000 -0.746093 0.377631 -0.632975 0.499717 0.365844 0.455795 -0.656183 0.333106 -0.814808 0.342149 -0.670327 0.338851 -0.738282 0.415697 0.377818 -0.682347 0.336654 0.381726 -0.757810 0.369840 0.411718 0.484244 1.00000 2.6517 -5.9186 -1.0992 6.5780 14.3968 -55.8837 -46.7047 4.1033 -5.8102 -8.8607 43.7940 -26.4865 -17.3075 4.1033 -5.8102 -8.8607 165.1736 -33.5716 16.1955 -22.9665 -119.7249 -43.0485 2.5990 11.5270 -7.8408 30.9667 -150.2493 -599.8300 -328.7730 103.9080 -36.2837 2.9856 -65.3095 -35.5230 -40.8631 -288.5672 -466.9861 -153.9790 -41.4348 3.6170 -12.0875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/ CONF84 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7685684 RMSD=1.723e-09 Dipole=1.0029445,-1.9641909,-1.354117 Quadrupole=32.6973852,-13.7566481,-18.9407371,3.6724139,-2.9593359,-6.8782024 PG=C01 [X(H19O9)] 0 -2.6472123069 0.5813519866 1.3210159952 0 -2.2784216896 1.2059731684 0.6645411021 0 -3.0493786422 -0.1259282581 0.7810497001 0 1.3171140674 -0.8466129866 -0.5851226139 0 5.5238860165 -0.2206196198 0.2746761824 0 -3.6316143969 -2.344009467 -0.181266518 0 -1.2450723223 2.0742565782 -0.6083431496 0 -0.3516896804 2.1061599675 -0.1901008194 0 0.4704619337 -1.3291987314 -0.3042172867 0 -0.2982823568 -0.989316488 -0.9229057597 0 -1.409928242 2.9476469648 -0.9832993504 0 0.2406719156 -1.0090239203 0.6328876308 0 4.8457035547 -0.9043676328 0.196391518 0 5.2650722845 -1.6122213133 -0.3102003226 0 2.5771975201 0.0442995367 -0.943358522 0 2.7092178307 0.1781061695 -1.8906507016 0 -3.6530659455 -1.4102730979 -0.4296815654 0 -4.5243876357 -1.2679720197 -0.8223707335 0 -1.4032159264 -0.4311625562 -1.745013846 0 -2.2288366088 -0.8081002602 -1.3725129686 0 -1.4074803524 0.5119954767 -1.466192155 0 1.151486567 1.8455129762 0.710833131 0 0.7983149963 1.1716545196 1.3197681816 0 1.7230870698 1.3343503286 0.1061975946 0 -0.1934697777 -0.3291075647 1.9869356331 0 -0.1474707828 -0.863512987 2.7894490039 0 -1.1397468931 -0.0558642922 1.864968136 0 3.4305118033 -0.3007914776 -0.5828764964 Gaussian 16 2-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:-2.6472,.5814,1.321;-2.2784,1.206,.6645;-3.0494,-.1259,.7811;1.3171,-.8466,-.5851;5.5239,-.2206,.2747;-3.6316,-2.344,-.1813;-1.2451,2.0743,-.6083;-.3517,2.1062,-.1901;.4705,-1.3292,-.3042;-.2983,-.9893,-.9229;-1.4099,2.9476,-.9833;.2407,-1.009,.6329;4.8457,-.9044,.1964;5.2651,-1.6122,-.3102;2.5772,.0443,-.9434;2.7092,.1781,-1.8907;-3.6531,-1.4103,-.4297;-4.5244,-1.268,-.8224;-1.4032,-.4312,-1.745;-2.2288,-.8081,-1.3725;-1.4075,.512,-1.4662;1.1515,1.8455,.7108;.7983,1.1717,1.3198;1.7231,1.3343,.1062;-.1935,-.3291,1.9869;-.1475,-.8635,2.7894;-1.1397,-.0559,1.865;3.4305,-.3008,-.5829; 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/ CONF84 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 45 606.5245840132 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) -0.0263691003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978324 0.000000 0.976497 1.543344 0.000000 4.624752 4.324656 4.631638 0.000000 8.276765 7.941232 8.588728 4.339130 0.000000 3.432731 3.892158 2.486953 5.186059 9.409562 0.000000 2.813750 1.855252 3.166504 3.885462 7.201734 5.039747 0.000000 3.142919 2.291952 3.633576 3.414647 6.336585 5.528290 0.986953 0.000000 4.001435 3.862894 3.874912 1.014207 5.205877 4.227527 3.823488 3.534211 0.000000 3.608276 3.355628 3.349244 1.656492 5.993558 3.673734 3.221931 3.181482 1.043678 0.000000 3.527052 2.550115 3.904816 4.689532 7.726461 5.794892 0.964666 1.567525 4.721062 4.091343 0.000000 3.367891 3.354556 3.409728 1.633602 5.353713 4.176079 3.640702 3.276061 1.016603 1.646619 4.581679 0.000000 7.721135 7.444855 7.954880 3.614560 0.966215 8.606981 6.827690 6.018766 4.424232 5.265039 7.440606 4.626856 0.000000 8.371193 8.111513 8.516454 4.030895 1.531542 8.927663 7.487389 6.737121 4.802960 5.631548 8.111787 5.147607 0.966210 0.000000 5.719290 5.245175 5.887353 1.584256 3.199494 6.695831 4.340819 3.660198 2.594867 3.055677 4.932362 3.008886 2.710188 3.220190 0.000000 6.258495 5.697549 6.355459 2.166196 3.573511 7.034857 4.569038 3.997301 3.130618 3.368154 5.045890 3.724412 3.176801 3.497926 0.965762 0.000000 2.836063 3.151462 1.865436 5.004454 9.280509 0.966454 4.239375 4.829263 4.126233 3.416877 4.932507 4.056014 8.536802 8.921225 6.418398 6.718336 0.000000 3.396747 3.657277 2.459852 5.861482 10.162099 1.538153 4.687239 5.403327 5.022027 4.236475 5.243777 4.989050 9.432322 9.808891 7.222825 7.453684 0.966259 0.000000 3.460239 3.041735 3.030514 2.986326 7.218602 3.327168 2.755749 3.156179 2.528445 1.486027 3.463612 2.948000 6.560638 6.922403 4.088081 4.159871 2.783987 3.360541 0.000000 3.059528 2.865055 2.403431 3.632524 7.947520 2.397055 3.140020 3.662607 2.949409 1.990484 3.863643 3.187550 7.247058 7.611425 4.899870 5.062159 1.811069 2.404931 0.981065 0.000000 3.051274 2.404198 2.855324 3.169466 7.184093 3.841168 1.789676 2.298796 2.875213 1.944073 2.483061 3.071814 6.623638 7.097293 4.045955 4.151970 3.132431 3.646629 0.983518 1.557580 0.000000 4.049758 3.489330 4.640989 2.992403 4.855617 6.420747 2.745186 1.771767 3.401899 3.578714 3.262764 2.997339 4.633976 5.469920 2.830790 3.460418 5.914782 6.652823 4.212000 4.775833 3.614695 0.000000 3.495728 3.145919 4.096179 2.823325 5.036037 5.851263 2.950887 2.115541 2.999847 3.301804 3.651658 2.353323 4.685424 5.509871 3.091455 3.865938 5.435229 6.234717 4.099835 4.509041 3.614175 0.974483 0.000000 4.598076 4.042314 5.036295 2.323648 4.110035 6.502753 3.141337 2.233424 2.971869 3.247217 3.688565 2.822474 3.843270 4.626157 1.869573 2.509334 6.059962 6.831198 4.039528 4.732270 3.598490 0.976524 1.534414 0.000000 2.700600 2.907271 3.106712 3.027401 5.969234 4.536713 3.690190 3.270329 2.586575 2.985639 4.586849 1.576138 5.378684 6.059612 4.050019 4.870168 4.356347 5.246953 3.924455 3.957025 3.755711 2.857677 1.918603 3.158711 0.000000 3.239234 3.652254 3.605380 3.678726 6.237121 4.812097 4.623874 4.211696 3.188961 3.717546 5.509298 2.196039 5.626491 6.282039 4.709755 5.581127 4.790715 5.689133 4.724952 4.653717 4.646518 3.653321 2.682607 3.940740 0.965263 0.000000 1.724639 2.080827 2.196925 3.558707 6.852750 3.953744 3.265850 3.085238 2.986556 3.058045 4.148097 2.081368 6.271341 6.940844 4.659657 5.382745 3.662870 4.488517 3.638988 3.497608 3.389805 3.193276 2.357993 3.636178 0.992461 1.578472 0.000000 6.429752 6.034759 6.624187 2.182745 2.263634 7.362721 5.244291 4.500304 3.145976 3.807045 5.843163 3.486367 1.724625 2.271522 0.988524 1.568401 7.171575 8.017058 4.973176 5.736646 4.984680 3.387368 3.566036 2.462481 4.442744 4.948858 5.190298 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:-2.6587,1.0205,.9735;-2.2998,1.3268,.1164;-3.046,.1467,.7739;1.337,-.9923,-.1976;5.5289,.0081,.3076;-3.584,-2.2811,.811;-1.2792,1.6139,-1.406;-.3878,1.8311,-1.0424;.4987,-1.3321,.2611;-.2745,-1.2905,-.4387;-1.4593,2.2529,-2.1059;.2603,-.6593,.985;4.8638,-.6596,.5206;5.2978,-1.5053,.3475;2.5812,-.3045,-.8967;2.7134,-.5695,-1.816;-3.6222,-1.5325,.201;-4.4949,-1.58,-.2111;-1.3873,-1.1397,-1.4119;-2.2068,-1.3452,-.9133;-1.41,-.1656,-1.5453;1.1175,1.9911,-.1216;.7752,1.6207,.7122;1.7002,1.2871,-.4657;-.1903,.5089,1.9422;-.1366,.3525,2.8932;-1.1411,.6907,1.7236;3.4398,-.4554,-.4306; 1.1559907 0.4152354 0.3936863 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= 1.51D-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 -688.768568350977 -688.768568351 1 6.863464942034e+02 -2.827345813900e+03 8.457209636475e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774658336 LenY= 3774554854 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. PT4417.900S Wed Aug 2 09:45:12 2023 -19.17716 -19.14804 -19.14333 -19.14184 -19.14007 -19.13199 -19.13142 -19.12119 -19.12032 -1.08241 -1.03774 -1.03596 -1.02962 -1.02486 -1.02302 -1.01250 -1.00768 -1.00051 -0.57824 -0.57151 -0.55283 -0.54995 -0.54932 -0.54524 -0.54408 -0.53692 -0.52790 -0.52706 -0.45853 -0.45416 -0.42413 -0.41448 -0.40872 -0.40158 -0.39878 -0.38887 -0.37535 -0.34721 -0.34297 -0.33932 -0.33790 -0.33538 -0.33181 -0.32330 -0.32239 0.00279 0.02157 0.04155 0.05004 0.06185 0.07974 0.08801 0.09856 0.10324 0.10588 0.11301 0.12367 0.12975 0.13339 0.14304 0.14770 0.15253 0.15370 0.16781 0.17088 0.17507 0.18362 0.19639 0.20034 0.20699 0.20807 0.21341 0.21437 0.21520 0.22512 0.23123 0.23511 0.24664 0.25174 0.25632 0.25851 0.26758 0.27075 0.27458 0.27761 0.28272 0.28709 0.29483 0.29936 0.31071 0.31801 0.32472 0.34281 0.37844 0.38617 0.42919 0.44242 0.44855 0.48759 0.49148 0.49463 0.50221 0.50627 0.51820 0.52291 0.53408 0.54408 0.55041 0.55560 0.57236 0.58312 0.59770 0.60982 0.62635 0.63686 0.64803 0.66329 0.68635 0.69176 0.88755 0.91495 0.92090 0.93626 0.95680 0.96256 0.96855 0.97481 0.99450 1.00683 1.01585 1.01953 1.02571 1.03619 1.04584 1.05126 1.05476 1.06000 1.06290 1.06932 1.08445 1.09465 1.10143 1.10666 1.11790 1.12045 1.15463 1.19045 1.21430 1.24371 1.25615 1.26066 1.27011 1.27230 1.28603 1.29433 1.30714 1.31653 1.32289 1.33798 1.37161 1.37732 1.39700 1.41237 1.41985 1.43637 1.45877 1.46951 1.49740 1.50413 1.53636 1.55688 1.56128 1.57186 1.58198 1.58554 1.58601 1.60928 1.62224 1.62745 1.66488 1.69103 1.69833 1.70834 1.72039 1.72381 1.73857 1.74630 1.79444 1.80841 1.83222 1.85802 1.88687 1.96919 1.97243 2.02449 2.03608 2.06662 2.08538 2.09969 2.13720 2.14953 2.17316 2.20516 2.25420 2.27883 2.32677 2.34267 2.36635 2.37046 2.40921 2.43896 2.44868 2.52496 2.53382 2.55487 2.56105 2.56764 2.58109 2.60040 2.66918 2.70113 2.72274 2.72778 2.73993 2.76480 2.77257 2.78636 2.80645 2.87836 2.87968 2.92264 3.07470 3.08078 3.09222 3.09804 3.10783 3.11432 3.11802 3.12581 3.13820 3.14853 3.15537 3.15946 3.16648 3.18755 3.20060 3.20798 3.27977 3.28815 3.29400 3.30527 3.30812 3.31451 3.31625 3.33052 3.34163 3.37230 3.49135 3.66507 3.67041 3.68488 3.69675 3.70994 3.72386 3.74456 3.76361 3.86717 3.87228 3.87807 3.88932 3.91097 3.91448 3.93113 3.93594 3.94597 3.95624 4.95958 4.97246 4.98917 4.99192 5.00937 5.01399 5.03483 5.03922 5.15861 5.37096 5.38350 5.39465 5.39722 5.42480 5.43858 5.49197 5.49834 5.59014 5.60060 5.64418 5.65407 5.66135 5.67661 5.69874 5.73236 5.75542 5.77024 49.84385 49.85452 49.87072 49.90083 49.90796 49.91796 49.92564 49.94477 49.98981 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 -0.724195 0.357769 0.396819 0.514729 0.332914 0.330000 -0.746093 0.377631 -0.632975 0.499717 0.365844 0.455795 -0.656183 0.333106 -0.814808 0.342149 -0.670327 0.338851 -0.738282 0.415697 0.377818 -0.682347 0.336654 0.381726 -0.757810 0.369840 0.411718 0.484244 1.00000 2.6517 -5.9186 -1.0992 6.5780 14.3968 -55.8837 -46.7047 4.1033 -5.8102 -8.8607 43.7940 -26.4865 -17.3075 4.1033 -5.8102 -8.8607 165.1736 -33.5716 16.1955 -22.9665 -119.7249 -43.0485 2.5990 11.5270 -7.8408 30.9667 -150.2493 -599.8300 -328.7730 103.9080 -36.2837 2.9856 -65.3095 -35.5230 -40.8631 -288.5672 -466.9861 -153.9790 -41.4348 3.6170 -12.0875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/ CONF84 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7685684 RMSD=1.723e-09 Dipole=1.0029445,-1.9641909,-1.354117 Quadrupole=32.6973852,-13.7566481,-18.9407371,3.6724139,-2.9593359,-6.8782024 PG=C01 [X(H19O9)] 0 -2.6472123069 0.5813519866 1.3210159952 0 -2.2784216896 1.2059731684 0.6645411021 0 -3.0493786422 -0.1259282581 0.7810497001 0 1.3171140674 -0.8466129866 -0.5851226139 0 5.5238860165 -0.2206196198 0.2746761824 0 -3.6316143969 -2.344009467 -0.181266518 0 -1.2450723223 2.0742565782 -0.6083431496 0 -0.3516896804 2.1061599675 -0.1901008194 0 0.4704619337 -1.3291987314 -0.3042172867 0 -0.2982823568 -0.989316488 -0.9229057597 0 -1.409928242 2.9476469648 -0.9832993504 0 0.2406719156 -1.0090239203 0.6328876308 0 4.8457035547 -0.9043676328 0.196391518 0 5.2650722845 -1.6122213133 -0.3102003226 0 2.5771975201 0.0442995367 -0.943358522 0 2.7092178307 0.1781061695 -1.8906507016 0 -3.6530659455 -1.4102730979 -0.4296815654 0 -4.5243876357 -1.2679720197 -0.8223707335 0 -1.4032159264 -0.4311625562 -1.745013846 0 -2.2288366088 -0.8081002602 -1.3725129686 0 -1.4074803524 0.5119954767 -1.466192155 0 1.151486567 1.8455129762 0.710833131 0 0.7983149963 1.1716545196 1.3197681816 0 1.7230870698 1.3343503286 0.1061975946 0 -0.1934697777 -0.3291075647 1.9869356331 0 -0.1474707828 -0.863512987 2.7894490039 0 -1.1397468931 -0.0558642922 1.864968136 0 3.4305118033 -0.3007914776 -0.5828764964 Gaussian 16 2-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:-2.6472,.5814,1.321;-2.2784,1.206,.6645;-3.0494,-.1259,.7811;1.3171,-.8466,-.5851;5.5239,-.2206,.2747;-3.6316,-2.344,-.1813;-1.2451,2.0743,-.6083;-.3517,2.1062,-.1901;.4705,-1.3292,-.3042;-.2983,-.9893,-.9229;-1.4099,2.9476,-.9833;.2407,-1.009,.6329;4.8457,-.9044,.1964;5.2651,-1.6122,-.3102;2.5772,.0443,-.9434;2.7092,.1781,-1.8907;-3.6531,-1.4103,-.4297;-4.5244,-1.268,-.8224;-1.4032,-.4312,-1.745;-2.2288,-.8081,-1.3725;-1.4075,.512,-1.4662;1.1515,1.8455,.7108;.7983,1.1717,1.3198;1.7231,1.3343,.1062;-.1935,-.3291,1.9869;-.1475,-.8635,2.7894;-1.1397,-.0559,1.865;3.4305,-.3008,-.5829; 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/ CONF84 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 45 606.5245840132 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) -0.0263691003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978324 0.000000 0.976497 1.543344 0.000000 4.624752 4.324656 4.631638 0.000000 8.276765 7.941232 8.588728 4.339130 0.000000 3.432731 3.892158 2.486953 5.186059 9.409562 0.000000 2.813750 1.855252 3.166504 3.885462 7.201734 5.039747 0.000000 3.142919 2.291952 3.633576 3.414647 6.336585 5.528290 0.986953 0.000000 4.001435 3.862894 3.874912 1.014207 5.205877 4.227527 3.823488 3.534211 0.000000 3.608276 3.355628 3.349244 1.656492 5.993558 3.673734 3.221931 3.181482 1.043678 0.000000 3.527052 2.550115 3.904816 4.689532 7.726461 5.794892 0.964666 1.567525 4.721062 4.091343 0.000000 3.367891 3.354556 3.409728 1.633602 5.353713 4.176079 3.640702 3.276061 1.016603 1.646619 4.581679 0.000000 7.721135 7.444855 7.954880 3.614560 0.966215 8.606981 6.827690 6.018766 4.424232 5.265039 7.440606 4.626856 0.000000 8.371193 8.111513 8.516454 4.030895 1.531542 8.927663 7.487389 6.737121 4.802960 5.631548 8.111787 5.147607 0.966210 0.000000 5.719290 5.245175 5.887353 1.584256 3.199494 6.695831 4.340819 3.660198 2.594867 3.055677 4.932362 3.008886 2.710188 3.220190 0.000000 6.258495 5.697549 6.355459 2.166196 3.573511 7.034857 4.569038 3.997301 3.130618 3.368154 5.045890 3.724412 3.176801 3.497926 0.965762 0.000000 2.836063 3.151462 1.865436 5.004454 9.280509 0.966454 4.239375 4.829263 4.126233 3.416877 4.932507 4.056014 8.536802 8.921225 6.418398 6.718336 0.000000 3.396747 3.657277 2.459852 5.861482 10.162099 1.538153 4.687239 5.403327 5.022027 4.236475 5.243777 4.989050 9.432322 9.808891 7.222825 7.453684 0.966259 0.000000 3.460239 3.041735 3.030514 2.986326 7.218602 3.327168 2.755749 3.156179 2.528445 1.486027 3.463612 2.948000 6.560638 6.922403 4.088081 4.159871 2.783987 3.360541 0.000000 3.059528 2.865055 2.403431 3.632524 7.947520 2.397055 3.140020 3.662607 2.949409 1.990484 3.863643 3.187550 7.247058 7.611425 4.899870 5.062159 1.811069 2.404931 0.981065 0.000000 3.051274 2.404198 2.855324 3.169466 7.184093 3.841168 1.789676 2.298796 2.875213 1.944073 2.483061 3.071814 6.623638 7.097293 4.045955 4.151970 3.132431 3.646629 0.983518 1.557580 0.000000 4.049758 3.489330 4.640989 2.992403 4.855617 6.420747 2.745186 1.771767 3.401899 3.578714 3.262764 2.997339 4.633976 5.469920 2.830790 3.460418 5.914782 6.652823 4.212000 4.775833 3.614695 0.000000 3.495728 3.145919 4.096179 2.823325 5.036037 5.851263 2.950887 2.115541 2.999847 3.301804 3.651658 2.353323 4.685424 5.509871 3.091455 3.865938 5.435229 6.234717 4.099835 4.509041 3.614175 0.974483 0.000000 4.598076 4.042314 5.036295 2.323648 4.110035 6.502753 3.141337 2.233424 2.971869 3.247217 3.688565 2.822474 3.843270 4.626157 1.869573 2.509334 6.059962 6.831198 4.039528 4.732270 3.598490 0.976524 1.534414 0.000000 2.700600 2.907271 3.106712 3.027401 5.969234 4.536713 3.690190 3.270329 2.586575 2.985639 4.586849 1.576138 5.378684 6.059612 4.050019 4.870168 4.356347 5.246953 3.924455 3.957025 3.755711 2.857677 1.918603 3.158711 0.000000 3.239234 3.652254 3.605380 3.678726 6.237121 4.812097 4.623874 4.211696 3.188961 3.717546 5.509298 2.196039 5.626491 6.282039 4.709755 5.581127 4.790715 5.689133 4.724952 4.653717 4.646518 3.653321 2.682607 3.940740 0.965263 0.000000 1.724639 2.080827 2.196925 3.558707 6.852750 3.953744 3.265850 3.085238 2.986556 3.058045 4.148097 2.081368 6.271341 6.940844 4.659657 5.382745 3.662870 4.488517 3.638988 3.497608 3.389805 3.193276 2.357993 3.636178 0.992461 1.578472 0.000000 6.429752 6.034759 6.624187 2.182745 2.263634 7.362721 5.244291 4.500304 3.145976 3.807045 5.843163 3.486367 1.724625 2.271522 0.988524 1.568401 7.171575 8.017058 4.973176 5.736646 4.984680 3.387368 3.566036 2.462481 4.442744 4.948858 5.190298 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:-2.6587,1.0205,.9735;-2.2998,1.3268,.1164;-3.046,.1467,.7739;1.337,-.9923,-.1976;5.5289,.0081,.3076;-3.584,-2.2811,.811;-1.2792,1.6139,-1.406;-.3878,1.8311,-1.0424;.4987,-1.3321,.2611;-.2745,-1.2905,-.4387;-1.4593,2.2529,-2.1059;.2603,-.6593,.985;4.8638,-.6596,.5206;5.2978,-1.5053,.3475;2.5812,-.3045,-.8967;2.7134,-.5695,-1.816;-3.6222,-1.5325,.201;-4.4949,-1.58,-.2111;-1.3873,-1.1397,-1.4119;-2.2068,-1.3452,-.9133;-1.41,-.1656,-1.5453;1.1175,1.9911,-.1216;.7752,1.6207,.7122;1.7002,1.2871,-.4657;-.1903,.5089,1.9422;-.1366,.3525,2.8932;-1.1411,.6907,1.7236;3.4398,-.4554,-.4306; 1.1559907 0.4152354 0.3936863 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= 8.70D-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= 566 566 566 566 566 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775951086184 -688.792532203692 -0.016581117508 -688.792592736572 -0.000060532880 -688.792603471765 -0.000010735193 -688.792609189484 -0.000005717719 -688.792609242114 -0.000000052631 -688.792609265682 -0.000000023568 -688.792609265751 -0.000000000069 -688.792609265853 -0.000000000103 -688.792609266 9 6.862899151030e+02 -2.827470218491e+03 8.458779064241e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774195000 LenY= 3773862648 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. PT2644.100S Wed Aug 2 09:47:59 2023 -19.17676 -19.14773 -19.14303 -19.14157 -19.13974 -19.13171 -19.13134 -19.12124 -19.12028 -1.08148 -1.03695 -1.03513 -1.02877 -1.02402 -1.02213 -1.01157 -1.00673 -0.99957 -0.57723 -0.57059 -0.55185 -0.54913 -0.54840 -0.54425 -0.54298 -0.53596 -0.52695 -0.52611 -0.45847 -0.45420 -0.42407 -0.41448 -0.40882 -0.40168 -0.39898 -0.38895 -0.37555 -0.34755 -0.34335 -0.33958 -0.33819 -0.33563 -0.33211 -0.32363 -0.32271 0.00172 0.02049 0.04005 0.04780 0.06053 0.07842 0.08653 0.09704 0.10181 0.10461 0.11129 0.12265 0.12848 0.13216 0.14192 0.14644 0.15092 0.15207 0.16558 0.16924 0.17288 0.18057 0.19429 0.19654 0.20388 0.20555 0.21064 0.21130 0.21246 0.22083 0.22490 0.23217 0.24426 0.24866 0.25208 0.25419 0.26276 0.26810 0.27171 0.27479 0.28031 0.28397 0.29243 0.29530 0.30390 0.30760 0.31453 0.33280 0.36182 0.36958 0.41528 0.42661 0.43494 0.46853 0.47005 0.47264 0.48035 0.48149 0.49827 0.50035 0.50252 0.51307 0.52039 0.52511 0.53667 0.54088 0.54180 0.55669 0.57278 0.57792 0.58181 0.59324 0.59942 0.60627 0.61882 0.62514 0.63279 0.65450 0.66384 0.68206 0.69186 0.69588 0.71189 0.71522 0.71768 0.72876 0.73649 0.75345 0.76278 0.77230 0.79182 0.79874 0.81114 0.81615 0.83157 0.83808 0.84825 0.85335 0.86343 0.86535 0.87303 0.87930 0.88930 0.89589 0.90307 0.90397 0.91916 0.92374 0.93335 0.93950 0.95016 0.95614 0.97261 0.97474 0.98087 0.98525 1.00668 1.01468 1.01924 1.02531 1.02938 1.03535 1.05246 1.05777 1.05984 1.06305 1.06739 1.07244 1.07786 1.08054 1.10061 1.11149 1.11428 1.11919 1.13114 1.14002 1.14623 1.15114 1.16547 1.17737 1.19796 1.19946 1.20138 1.20728 1.22197 1.22732 1.24254 1.25134 1.25574 1.26945 1.28769 1.29920 1.30733 1.32216 1.33299 1.34807 1.35269 1.35998 1.36821 1.39159 1.39677 1.40822 1.41636 1.41816 1.43788 1.44383 1.46054 1.48893 1.51157 1.51344 1.52343 1.53140 1.54419 1.54829 1.55462 1.55841 1.56609 1.57810 1.60800 1.62953 1.63363 1.64180 1.66547 1.69303 1.70872 1.72108 1.74041 1.76257 1.77958 1.80114 1.83166 1.84763 1.86103 1.88533 1.91075 1.91980 1.98948 2.00146 2.03927 2.06176 2.08237 2.09190 2.10003 2.12733 2.19175 2.25309 2.26591 2.30784 2.32164 2.33779 2.35303 2.37782 2.68198 2.69109 2.70997 2.71420 2.72516 2.74634 2.76008 2.79031 2.80895 2.81647 2.82624 2.84657 2.86962 2.88403 2.89822 2.92669 2.94478 3.03319 3.05739 3.08433 3.11057 3.12199 3.14437 3.15820 3.16733 3.18466 3.19937 3.22444 3.23437 3.26027 3.27270 3.30782 3.31522 3.31926 3.32210 3.33901 3.34075 3.35646 3.36413 3.37106 3.38013 3.38990 3.40361 3.40504 3.42028 3.42216 3.44559 3.45017 3.45372 3.46746 3.47641 3.48914 3.49762 3.49977 3.51073 3.53055 3.54251 3.55280 3.55441 3.57318 3.60098 3.60289 3.61974 3.63358 3.66816 3.71748 3.83939 3.84440 3.85812 3.88667 3.91695 3.96420 3.96677 3.97129 3.97886 4.00081 4.01625 4.02108 4.02784 4.03807 4.07585 4.11958 4.14118 4.15503 4.16571 4.17948 4.19063 4.19648 4.22278 4.22943 4.23331 4.25245 4.26377 4.27677 4.32217 4.33620 4.34434 4.37002 4.38190 4.40577 4.41096 4.43622 4.55345 4.56282 4.63186 4.64098 4.64499 4.66176 4.68964 4.75216 4.75537 4.76267 4.79439 4.81037 4.81269 4.87178 4.88322 4.89149 4.90052 4.90799 4.92325 5.04274 5.05370 5.06736 5.08911 5.11186 5.12067 5.13224 5.15824 5.16921 5.17848 5.18759 5.20377 5.20498 5.20929 5.21960 5.22279 5.24894 5.27236 5.28533 5.29202 5.31104 5.31341 5.33073 5.33774 5.35334 5.36260 5.36986 5.38976 5.39100 5.40211 5.40990 5.42095 5.42822 5.43865 5.44708 5.45110 5.45753 5.47576 5.48363 5.50134 5.51851 5.52783 5.53902 5.54733 5.56019 5.57311 5.57440 5.57783 5.58504 5.58871 5.59860 5.60726 5.61204 5.62302 5.63181 5.67520 5.69143 5.70739 5.72003 5.72282 5.74871 5.75578 5.77159 5.78849 5.82909 5.84103 5.84978 5.88429 5.90732 5.94777 5.98362 6.73626 6.78440 6.92441 6.93445 6.94216 6.96495 6.97446 6.97926 6.98664 6.98718 7.00211 7.00640 7.02145 7.06107 7.07344 7.07910 7.10353 7.11561 7.15738 14.36403 14.36541 14.37062 14.37412 14.38348 14.38968 14.39129 14.39271 14.40401 14.40984 14.41157 14.41746 14.41904 14.42709 14.43089 14.43332 14.43664 14.45174 14.45393 14.46517 14.47033 14.47519 14.48906 14.49339 14.50383 14.51420 14.51915 14.63663 14.66057 14.67508 14.68088 14.68417 14.69335 14.69596 14.70614 14.85283 14.89898 15.04225 15.04581 15.05267 15.06277 15.06375 15.06624 15.08310 15.09028 49.95679 49.97888 49.99749 50.02911 50.03481 50.05209 50.06018 50.06838 50.09081 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 -0.815358 0.390627 0.427139 0.608368 0.309063 0.287689 -0.731184 0.431045 -0.811985 0.646165 0.322675 0.535556 -0.630596 0.308346 -0.821820 0.290289 -0.590458 0.289700 -0.859164 0.451672 0.405719 -0.757870 0.343549 0.413026 -0.757731 0.324550 0.465160 0.525828 1.00000 2.6109 -5.8003 -1.0112 6.4407 13.4711 -55.0573 -46.2394 4.0469 -5.5639 -8.6133 42.7463 -25.7821 -16.9642 4.0469 -5.5639 -8.6133 159.6442 -32.4802 15.9875 -22.4355 -116.7353 -41.1354 2.3363 11.2769 -7.7357 29.9317 -195.1679 -593.0870 -326.6638 103.8623 -33.7106 3.1538 -64.4397 -34.6087 -39.2528 -288.5666 -463.9298 -152.4459 -40.3355 3.2915 -12.5654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 LAMSABHI 02-Aug-2023 0 Single Point basicity/ CONF84 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7926093 RMSD=4.021e-09 Dipole=0.9875619,-1.9357066,-1.3033941 Quadrupole=31.9154766,-13.4122836,-18.5031929,3.5804639,-2.8020301,-6.6583763 PG=C01 [X(H19O9)] 0 -2.6472123069 0.5813519866 1.3210159952 0 -2.2784216896 1.2059731684 0.6645411021 0 -3.0493786422 -0.1259282581 0.7810497001 0 1.3171140674 -0.8466129866 -0.5851226139 0 5.5238860165 -0.2206196198 0.2746761824 0 -3.6316143969 -2.344009467 -0.181266518 0 -1.2450723223 2.0742565782 -0.6083431496 0 -0.3516896804 2.1061599675 -0.1901008194 0 0.4704619337 -1.3291987314 -0.3042172867 0 -0.2982823568 -0.989316488 -0.9229057597 0 -1.409928242 2.9476469648 -0.9832993504 0 0.2406719156 -1.0090239203 0.6328876308 0 4.8457035547 -0.9043676328 0.196391518 0 5.2650722845 -1.6122213133 -0.3102003226 0 2.5771975201 0.0442995367 -0.943358522 0 2.7092178307 0.1781061695 -1.8906507016 0 -3.6530659455 -1.4102730979 -0.4296815654 0 -4.5243876357 -1.2679720197 -0.8223707335 0 -1.4032159264 -0.4311625562 -1.745013846 0 -2.2288366088 -0.8081002602 -1.3725129686 0 -1.4074803524 0.5119954767 -1.466192155 0 1.151486567 1.8455129762 0.710833131 0 0.7983149963 1.1716545196 1.3197681816 0 1.7230870698 1.3343503286 0.1061975946 0 -0.1934697777 -0.3291075647 1.9869356331 0 -0.1474707828 -0.863512987 2.7894490039 0 -1.1397468931 -0.0558642922 1.864968136 0 3.4305118033 -0.3007914776 -0.5828764964