Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF133 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0055,-1.6154,.6425;-2.6924,-2.2758,.7676;-1.8077,-1.5761,-.334;.7495,1.2072,1.3172;.8243,.4005,-3.5243;-.4733,-2.0137,1.4688;2.7763,-.0711,-1.1888;2.5886,-.0633,-.2336;.0168,1.8869,1.1811;-.8918,1.483,1.4776;3.4489,-.7364,-1.3452;-.0314,2.1795,.187;.618,.3309,-2.5879;1.4715,.1089,-2.1219;1.8216,.0415,1.4401;2.4159,.1869,2.1833;.4218,-2.0692,1.8591;.7413,-2.9632,1.7227;-2.1173,.7938,1.8488;-2.2335,-.08,1.4152;-2.9536,1.2644,1.8297;-1.3473,-1.5202,-1.882;-.6608,-.8898,-2.171;-2.005,-1.5538,-2.5794;-.1722,2.5102,-1.2227;.2361,3.3262,-1.5226;.1032,1.7858,-1.8306;1.3297,-.8185,1.6207; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228763/Gau-567.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228763/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF133 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 15 10 12 19 25 14 23 27 16 28 18 28 20 21 23 24 26 27 0.961 0.9971 1.7858 1.7339 1.616 1.0087 1.5885 0.9614 0.9781 0.9734 0.9589 1.6142 1.8441 1.0376 1.0374 1.4542 1.4548 0.9974 1.8164 1.7191 0.9626 1.0071 0.959 1.5638 0.9824 0.9598 0.9759 0.9591 0.9605 0.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 23 4 4 4 8 8 16 6 6 18 10 10 20 3 3 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 23 27 23 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 107.2397 113.5623 117.1662 106.9575 115.3156 95.974 107.5067 114.2303 123.3689 109.5855 110.6744 110.0631 106.7102 115.0425 115.5973 110.2185 103.8199 104.8822 104.6077 111.4402 108.11 116.9096 108.5033 106.9844 107.5175 115.1555 122.0336 114.1131 119.7946 108.9254 120.4287 119.9966 106.8359 117.0331 113.8159 108.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 7 9 9 7 1 13 13 15 1 9 1 7 9 9 7 1 13 13 15 3 4 6 8 10 12 14 20 23 27 28 3 4 6 8 10 12 14 20 23 27 28 22 15 17 15 19 25 13 19 22 25 17 22 15 17 15 19 25 13 19 22 25 17 4 1 4 3 6 1 1 5 4 1 5 4 1 4 3 6 1 1 5 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.985 169.6231 168.3255 174.6633 175.7866 176.5351 171.8726 175.9285 170.456 177.1659 176.1439 177.492 182.7709 187.589 181.3711 179.0599 170.9824 192.4374 179.463 172.5705 185.9146 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 14 14 27 27 5 5 14 14 23 23 4 4 8 8 16 16 1 1 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 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 23 27 5 23 27 4 16 28 4 16 28 8 16 28 8 16 28 20 21 20 21 26 27 26 27 3 24 3 24 3 24 12 26 12 26 12 26 6 18 6 18 6 18 46.8658 -175.2273 -72.3259 65.5809 170.1485 -51.9446 177.3474 -45.4567 -51.255 85.9409 58.1733 -164.6308 179.672 42.0558 -58.8094 163.5744 44.888 -92.7283 174.9016 -55.9955 53.4293 -50.6424 78.4605 -172.1147 -179.4257 57.0751 -66.3587 -40.4555 -163.9546 72.6115 124.8631 -107.1425 10.3801 5.3818 133.3762 -109.1012 -50.6652 177.9856 69.5213 -61.8279 -99.501 28.9208 140.5901 -90.9881 -174.9683 -34.072 63.7593 -155.3444 -46.6867 94.2097 -164.0486 -33.7788 -47.1569 83.1129 66.8141 -162.9161 28.3325 161.1406 -83.0457 49.7625 147.7632 -79.4287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 613.8088635980 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= 2.46D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00057 0.00083 0.00217 0.00257 0.00268 0.00305 0.00378 0.00401 0.00500 0.00541 0.00705 0.00793 0.00850 0.00948 0.01112 0.01435 0.01756 0.01917 0.02057 0.02244 0.02292 0.02494 0.02754 0.03674 0.04058 0.04382 0.04559 0.04736 0.04930 0.05133 0.05311 0.05646 0.05674 0.05841 0.06086 0.06278 0.06543 0.06703 0.06949 0.07360 0.07814 0.08071 0.08359 0.08642 0.08893 0.09456 0.09817 0.10643 0.11279 0.11932 0.12115 0.12206 0.12491 0.12652 0.12894 0.13591 0.14524 0.14759 0.37522 0.39969 0.43594 0.44790 0.46630 0.46826 0.48473 0.49090 0.50318 0.51162 0.51511 0.55000 0.55179 0.55321 0.55502 0.55624 0.55690 0.55706 0.56662 -9.48234555e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82159 1.87614 3.42081 3.32180 3.15729 1.90452 3.03599 1.82177 1.85019 1.84163 1.81735 3.18243 3.52883 1.94529 1.94622 2.80907 2.81097 1.87284 3.47575 3.31453 1.82344 1.89078 1.81742 3.06118 1.85821 1.81767 1.84679 1.81761 1.81905 1.86008 1.86821 2.01472 2.07785 1.90894 1.92353 1.66182 1.88446 2.11907 2.24646 1.91352 1.94524 1.94659 1.86328 2.01546 2.08043 1.96881 1.80759 1.71969 1.80068 1.98781 1.88935 2.07453 1.82597 1.87310 1.88537 2.10042 2.21142 2.05589 2.19012 1.91426 2.21049 2.17400 1.87250 2.12586 2.04317 1.89962 3.03150 3.04446 2.93128 2.89829 3.03177 3.08599 3.04444 2.93248 3.04245 2.91097 3.02906 3.13239 3.11480 3.15231 3.28607 3.12184 3.13146 2.95998 3.36345 3.09147 2.99931 3.24991 0.53064 -3.02401 -1.60925 1.11928 2.71861 -0.83604 -3.11985 -0.44348 -0.89646 1.77991 1.03452 -2.57231 -2.87445 0.56272 -0.66402 2.77315 1.10478 -1.74124 3.06656 -0.90762 0.87286 -0.34773 1.96128 -2.54143 2.79180 0.58003 -1.55027 -0.61962 -2.83139 1.32150 2.15074 -1.84206 0.23736 0.02491 2.31529 -1.88847 -0.96190 2.72586 1.17082 -1.42461 -1.87320 0.55076 2.28444 -1.57478 2.92316 -0.50860 0.74913 -2.68262 -1.12983 1.72160 -2.88729 -0.41086 -0.80916 1.66726 1.18895 -2.61781 0.40631 3.03054 -1.46804 1.15619 2.55711 -1.10185 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00006 0.00062 0.00001 0.00001 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00061 -0.00000 0.00004 -0.00007 -0.00009 -0.00000 -0.00000 0.00055 -0.00000 0.00001 -0.00000 -0.00010 -0.00006 -0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00010 -0.00002 0.00006 -0.00006 -0.00003 0.00005 0.00016 -0.00003 0.00001 0.00007 -0.00018 -0.00006 -0.00019 -0.00007 -0.00009 -0.00006 0.00050 0.00002 0.00006 -0.00004 0.00014 -0.00026 0.00003 0.00001 0.00019 0.00017 0.00044 0.00022 0.00004 -0.00024 -0.00019 0.00012 0.00003 -0.00017 0.00003 0.00008 0.00004 -0.00002 0.00001 0.00000 -0.00009 0.00004 -0.00020 -0.00002 -0.00015 -0.00003 -0.00011 0.00005 -0.00005 0.00018 0.00012 -0.00022 0.00021 0.00007 0.00033 -0.00007 -0.00010 -0.00077 0.00017 -0.00087 0.00007 -0.00079 0.00015 -0.00029 0.00110 -0.00042 0.00097 -0.00039 0.00100 -0.00073 0.00058 -0.00064 0.00067 -0.00066 0.00065 -0.00010 -0.00058 -0.00001 0.00072 0.00024 0.00081 -0.00046 -0.00062 -0.00057 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0.00016 -0.00011 0.00014 0.00003 0.00019 -0.00000 -0.00018 -0.00017 -0.00018 -0.00016 -0.00017 -0.00015 0.00028 0.00034 0.00013 0.00019 0.00016 0.00022 0.00001 0.00004 0.00005 0.00008 0.00017 0.00020 -0.00026 -0.00033 -0.00016 -0.00008 -0.00015 0.00001 0.00021 0.00016 0.00013 0.00016 0.00011 0.00008 0.00015 0.00018 0.00018 -0.00022 -0.00018 -0.00019 -0.00028 -0.00039 -0.00001 -0.00011 0.00029 0.00024 0.00006 0.00001 -0.00004 -0.00012 0.00007 -0.00001 0.00001 -0.00007 -0.00025 -0.00020 -0.00028 -0.00023 -0.00026 -0.00021 0.00008 0.00015 0.00004 0.00012 -0.00005 0.00003 0.00000 0.00000 -0.00010 0.00072 0.00005 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00053 -0.00001 0.00006 -0.00011 -0.00018 -0.00001 0.00007 0.00050 -0.00001 0.00002 -0.00001 -0.00018 -0.00008 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00010 0.00017 -0.00007 0.00008 -0.00010 0.00004 0.00010 0.00018 -0.00005 0.00002 0.00018 0.00006 -0.00010 -0.00024 -0.00012 -0.00012 -0.00007 0.00068 0.00006 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1.87283 3.47582 3.31503 1.82343 1.89080 1.81741 3.06100 1.85813 1.81766 1.84677 1.81759 1.81904 1.86003 1.86810 2.01489 2.07778 1.90902 1.92344 1.66186 1.88456 2.11924 2.24641 1.91354 1.94542 1.94665 1.86318 2.01522 2.08031 1.96869 1.80752 1.72036 1.80073 1.98781 1.88923 2.07473 1.82571 1.87317 1.88541 2.10062 2.21155 2.05631 2.19028 1.91442 2.21023 2.17376 1.87272 2.12587 2.04295 1.89972 3.03171 3.04451 2.93115 2.89816 3.03170 3.08591 3.04446 2.93218 3.04234 2.91074 3.02913 3.13228 3.11472 3.15224 3.28605 3.12193 3.13141 2.96008 3.36366 3.09182 2.99944 3.24980 0.52968 -3.02401 -1.61030 1.11919 2.71765 -0.83604 -3.11985 -0.44204 -0.89674 1.78107 1.03429 -2.57109 -2.87517 0.56334 -0.66461 2.77390 1.10429 -1.74039 3.06620 -0.90852 0.87268 -0.34709 1.96137 -2.54061 2.79154 0.57957 -1.55071 -0.61915 -2.83112 1.32178 2.15040 -1.84212 0.23733 0.02436 2.31502 -1.88871 -0.96173 2.72439 1.17124 -1.42583 -1.87281 0.55103 2.28466 -1.57469 2.92325 -0.50958 0.74975 -2.68308 -1.12944 1.72092 -2.88716 -0.41084 -0.80924 1.66708 1.18889 -2.61797 0.40651 3.03181 -1.46780 1.15750 2.55728 -1.10061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001655 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.885211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 15 10 12 19 25 14 23 27 16 28 18 28 20 21 23 24 26 27 0.9639 0.9928 1.8102 1.7578 1.6708 1.0078 1.6066 0.964 0.9791 0.9745 0.9617 1.6841 1.8674 1.0294 1.0299 1.4865 1.4875 0.9911 1.8393 1.754 0.9649 1.0006 0.9617 1.6199 0.9833 0.9619 0.9773 0.9618 0.9626 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 23 4 4 4 8 8 16 6 6 18 10 10 20 3 3 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 23 27 23 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 107.0404 115.4349 119.0522 109.3742 110.2103 95.2153 107.9718 121.4137 128.7129 109.6367 111.4541 111.5312 106.7578 115.4772 119.2 112.8045 103.5672 98.5307 103.1711 113.893 108.2516 118.862 104.6205 107.3208 108.0235 120.3452 126.7049 117.7939 125.4847 109.6793 126.6516 124.561 107.2866 121.803 117.065 108.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 7 9 9 7 1 13 13 15 1 9 1 7 9 9 7 1 13 13 3 4 6 8 10 12 14 20 23 27 28 3 4 6 8 10 12 14 20 23 27 22 15 17 15 19 25 13 19 22 25 17 22 15 17 15 19 25 13 19 22 25 4 1 4 3 6 1 1 5 4 1 5 4 1 4 3 6 1 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4346 167.9497 166.0597 173.7075 176.8143 174.4335 168.0188 174.3195 166.7863 173.5522 179.4727 178.465 180.6139 188.2781 178.8684 179.4195 169.5945 192.7116 177.128 171.848 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 14 14 27 27 5 5 14 14 23 23 4 4 8 8 16 1 1 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 13 13 13 13 13 13 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 23 27 5 23 27 4 16 28 4 16 28 8 16 28 8 16 28 20 21 20 21 26 27 26 27 3 24 3 24 3 24 12 26 12 26 12 26 6 18 6 18 6 30.4033 -173.2632 -92.2034 64.1301 155.7649 -47.9016 -178.754 -25.4098 -51.3631 101.981 59.2735 -147.3824 -164.694 32.2413 -38.0456 158.8897 63.2991 -99.7656 175.7008 -52.0027 50.011 -19.9234 112.3731 -145.6133 159.9581 33.2335 -88.8236 -35.5018 -162.2265 75.7164 123.2286 -105.5423 13.5998 1.4271 132.6563 -108.2016 -55.1126 156.1804 67.0831 -81.6239 -107.3266 31.5564 130.8887 -90.2283 167.4845 -29.1404 42.9221 -153.7029 -64.7347 98.6403 -165.4294 -23.5406 -46.3616 95.5272 68.1217 -149.9895 23.2801 173.637 -84.1123 66.2446 146.5117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0242202388 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:-2.0055,-1.6154,.6425;-2.6924,-2.2758,.7676;-1.8077,-1.5761,-.334;.7495,1.2072,1.3172;.8243,.4005,-3.5243;-.4733,-2.0137,1.4688;2.7763,-.0711,-1.1888;2.5886,-.0633,-.2336;.0168,1.8869,1.1811;-.8918,1.483,1.4777;3.4489,-.7364,-1.3452;-.0314,2.1795,.187;.618,.3309,-2.5879;1.4715,.1089,-2.1219;1.8216,.0415,1.4401;2.4159,.1869,2.1833;.4218,-2.0692,1.8591;.7413,-2.9631,1.7227;-2.1173,.7938,1.8488;-2.2335,-.0801,1.4152;-2.9536,1.2644,1.8298;-1.3473,-1.5202,-1.882;-.6608,-.8898,-2.171;-2.005,-1.5538,-2.5794;-.1722,2.5102,-1.2227;.2361,3.3262,-1.5226;.1032,1.7858,-1.8306;1.3297,-.8185,1.6207; 0.000000 0.961038 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3.63545 3.70072 3.72318 3.75437 3.76055 3.76308 3.77569 3.78597 3.78978 3.79811 3.80014 4.80954 4.82089 4.82936 4.84355 4.84548 4.88382 4.90168 4.91351 4.97169 5.17806 5.21387 5.23358 5.24251 5.27010 5.31399 5.35963 5.37006 5.52893 5.53279 5.53990 5.55183 5.56025 5.56690 5.56921 5.57937 5.66216 5.73482 49.71957 49.74037 49.75079 49.76868 49.77156 49.77244 49.78729 49.79300 49.80718 1-A. 1.1232 1.9270 -1.0897 2.4824 -28.7994 -34.1637 -35.1282 -4.0350 -0.1867 4.9903 3.8977 -1.4666 -2.4311 -4.0350 -0.1867 4.9903 19.9229 23.9867 -10.6978 3.5184 50.7685 5.5676 0.7630 -17.7103 -18.4454 0.8406 -906.4759 -486.9703 -548.0788 -26.6567 -6.8009 -0.3104 37.5960 -7.8345 45.1125 -265.6240 -140.6422 -276.8095 -4.0277 0.8016 -38.8797 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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2.775221 3.357064 3.223896 3.372325 5.974729 0.979079 4.215596 3.549507 4.047983 3.810200 4.697031 4.587364 5.119082 4.681004 2.613130 3.108798 0.000000 3.305770 3.692586 3.733314 4.272761 6.442262 1.570420 4.615427 4.020731 4.991277 4.770621 4.938320 5.498796 5.658001 5.169468 3.308736 3.691867 0.961737 0.000000 2.713266 3.358628 3.169176 2.952979 6.285259 3.274903 5.774548 5.203502 2.512130 1.486498 6.653003 3.061801 5.361274 5.472908 4.022923 4.581974 3.783416 4.672419 0.000000 1.757819 2.380077 2.298133 3.331396 6.026198 2.635390 5.656150 5.151507 3.071137 2.130671 6.509248 3.490439 5.121813 5.261277 4.134193 4.793817 3.337421 4.146875 0.983321 0.000000 3.307746 3.770293 3.775294 3.780986 6.978487 4.104322 6.683690 6.133053 3.196088 2.189715 7.577947 3.679954 6.087334 6.290359 4.939107 5.444521 4.661867 5.515665 0.961871 1.590327 0.000000 2.659778 3.137130 1.670764 4.662123 3.367179 3.625098 4.521001 4.668791 4.610696 4.332756 5.265874 4.234890 2.812696 3.321563 5.027711 5.982467 4.320710 4.783264 4.279579 3.607941 4.867147 0.000000 3.310961 3.938446 2.386614 4.337715 2.416155 3.925025 3.756757 4.034383 4.332972 4.276255 4.509594 3.817187 1.839290 2.403794 4.677303 5.641429 4.447454 4.946348 4.553159 4.035194 5.215810 0.977280 0.000000 3.324567 3.611318 2.353686 5.521303 3.606481 4.496298 5.297517 5.535735 5.371911 5.063490 6.015035 4.908232 3.263247 3.937323 5.969672 6.927434 5.238148 5.659605 4.921679 4.248470 5.382249 0.961837 1.561680 0.000000 5.028769 5.910341 4.556166 3.034562 3.359367 5.347394 3.917050 3.945982 2.516427 3.025585 4.825274 1.487502 2.715337 3.056084 4.216107 4.952337 5.574736 6.414881 4.145841 4.405114 4.658692 4.028784 3.425398 4.495589 0.000000 5.984289 6.859234 5.505936 3.690044 3.727419 6.280490 4.409851 4.506575 3.146667 3.756782 5.245515 2.156027 3.275411 3.607913 4.870623 5.513829 6.458912 7.298108 4.936247 5.284247 5.368099 4.890523 4.236958 5.274930 0.962599 0.000000 4.904599 5.768003 4.288906 3.360922 2.378156 5.190213 3.355155 3.587313 3.082960 3.555244 4.238222 2.124601 1.753971 2.207755 4.235917 5.055068 5.422492 6.175771 4.570760 4.633444 5.173981 3.480089 2.723326 3.930867 0.984312 1.583482 0.000000 3.711655 4.519613 3.951941 2.142218 5.468028 2.277113 3.199971 2.330545 3.048279 3.205265 3.729068 3.610177 4.588835 3.996029 1.000558 1.583375 1.619909 2.326235 3.796498 3.710408 4.736502 4.680773 4.493912 5.641440 4.691153 5.459708 4.631975 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= 2.83D-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 4.41905359e-01 7.58129077e-01 -4.28732402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001795383 0.001681497 0.001979239 -0.002359600 -0.002147064 0.000436083 -0.000624546 -0.000758845 -0.000276614 -0.000572611 0.000899208 -0.000103065 0.000451890 0.000020468 -0.003097534 -0.002578406 -0.000612584 -0.000810935 -0.001388927 0.001240766 -0.000679637 0.000023558 -0.000098392 0.003456161 0.000175550 0.000451094 0.000183803 0.001603983 0.000690866 -0.000348328 0.003169716 -0.002011346 -0.000693916 -0.000018155 -0.000643183 0.002079216 -0.002012201 -0.000399393 0.001854115 0.000478334 0.000187261 -0.001183863 0.000425552 0.000555557 -0.001738949 0.002080322 0.000346633 0.002004505 0.000416480 0.001599195 0.000420534 0.000922617 -0.003610222 0.000265190 0.000769383 0.000256089 0.000799569 -0.000841430 -0.001939734 -0.000762288 -0.002992381 0.001157371 0.000906267 0.000295904 -0.000304274 0.002015668 0.002111775 0.001789274 -0.001707289 -0.002217193 -0.000718676 -0.002938394 -0.000710120 -0.000067395 0.000707336 0.000493976 0.002854716 -0.001644484 0.000276920 -0.000803408 -0.001796121 0.000824228 0.000384520 0.000673730 0.003610222 0.001465809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.663047061054 -688.663049436681 -0.000002375627 -688.663049449262 -0.000000012581 -688.663049461639 -0.000000012377 -688.663049463376 -0.000000001736 -688.663049463390 -0.000000000014 -688.663049463 6 6.864507057058e+02 -2.831287188042e+03 8.485020405991e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11116.800S Tue Aug 1 12:16:02 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 -0.762156 0.309375 0.462021 0.442676 0.308001 0.396688 -0.662892 0.382682 -0.643444 0.497575 0.309825 0.492266 -0.745519 0.440532 -0.786512 0.312344 -0.675506 0.306392 -0.674181 0.409124 0.318476 -0.683986 0.406280 0.297153 -0.669496 0.309969 0.413436 0.488878 1.00000 -19.31262 -19.28331 -19.27323 -19.27230 -19.27110 -19.27098 -19.25849 -19.25810 -19.25406 -1.21923 -1.17269 -1.16872 -1.16685 -1.15623 -1.15321 -1.14361 -1.14314 -1.13685 -0.72610 -0.72229 -0.69783 -0.69451 -0.69284 -0.68318 -0.68226 -0.67477 -0.67340 -0.66948 -0.58923 -0.57617 -0.56350 -0.55722 -0.53839 -0.52541 -0.52053 -0.52008 -0.50670 -0.48332 -0.47561 -0.47304 -0.46800 -0.46671 -0.45439 -0.45182 -0.44802 -0.13299 -0.10164 -0.09812 -0.08398 -0.06891 -0.06295 -0.05690 -0.04811 -0.02564 -0.01564 -0.00548 -0.00297 -0.00146 0.00898 0.01383 0.01554 0.01957 0.03102 0.03500 0.04520 0.04739 0.05720 0.06372 0.07182 0.08235 0.08443 0.08969 0.09276 0.09548 0.10523 0.11205 0.12009 0.12431 0.13202 0.13624 0.14425 0.15025 0.15343 0.15943 0.16222 0.17161 0.17702 0.18191 0.18265 0.19737 0.20073 0.20717 0.21748 0.22536 0.23594 0.26436 0.26877 0.32580 0.32905 0.33352 0.37347 0.38449 0.38901 0.39383 0.40008 0.40520 0.42104 0.42416 0.43918 0.44846 0.45461 0.46687 0.47066 0.48411 0.49100 0.49155 0.51060 0.52176 0.53091 0.77200 0.79131 0.79985 0.82564 0.84586 0.85149 0.86638 0.87057 0.87652 0.88913 0.89342 0.90363 0.90940 0.91848 0.92278 0.92677 0.93640 0.93923 0.94499 0.95618 0.96257 0.96489 0.97711 0.97866 0.98894 1.00389 1.01832 1.06943 1.10241 1.12262 1.13079 1.13943 1.14879 1.14986 1.15953 1.17120 1.17278 1.17631 1.20766 1.21467 1.22988 1.24160 1.26086 1.27195 1.29051 1.30276 1.31982 1.32483 1.34471 1.36213 1.37340 1.38603 1.39121 1.41345 1.42402 1.43163 1.45102 1.46118 1.47222 1.48207 1.50011 1.51735 1.52997 1.55029 1.57313 1.58507 1.60489 1.62658 1.67303 1.70667 1.73448 1.78249 1.78993 1.87894 1.88645 1.88855 1.89814 1.90102 1.90899 1.91668 1.92520 1.98699 2.10046 2.12900 2.14382 2.15141 2.16957 2.17996 2.19518 2.23476 2.24343 2.26382 2.26932 2.31906 2.33174 2.34040 2.35237 2.36607 2.44089 2.44656 2.45664 2.52588 2.53578 2.55159 2.56008 2.57860 2.59760 2.62489 2.64595 2.66025 2.69233 2.71238 2.94355 2.95091 2.95696 2.96611 2.97796 2.98429 2.98705 2.99330 2.99396 3.01440 3.01796 3.02065 3.02637 3.02867 3.03696 3.06871 3.11742 3.14135 3.15234 3.16168 3.16698 3.18478 3.18808 3.18989 3.20407 3.21503 3.52096 3.56724 3.57396 3.58606 3.58948 3.59732 3.60885 3.61737 3.63361 3.69499 3.70847 3.74982 3.75530 3.75733 3.77514 3.78308 3.78612 3.79478 3.80151 4.81199 4.81828 4.82856 4.83297 4.83921 4.88189 4.90052 4.90506 4.94129 5.18505 5.23463 5.24582 5.25291 5.27533 5.31393 5.34823 5.36618 5.52193 5.52524 5.53067 5.53862 5.54460 5.55658 5.56459 5.56826 5.63616 5.70782 49.71691 49.74527 49.75176 49.76621 49.77428 49.77614 49.78473 49.79091 49.80534 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 -0.745102 0.312295 0.464214 0.453637 0.311201 0.391882 -0.697330 0.383409 -0.654265 0.507321 0.325399 0.514399 -0.726323 0.432957 -0.767516 0.316768 -0.699529 0.317154 -0.697040 0.401068 0.333598 -0.707820 0.408491 0.302275 -0.680422 0.317477 0.401141 0.480660 1.00000 3.18257221e-01 2.81429842e-01 -4.81136711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8089 0.7153 -1.2229 1.6314 -22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265 7.3178 1.2873 -8.6051 -3.0356 0.8141 3.1265 19.1000 -9.3126 5.3562 5.7075 43.9226 -12.2379 -4.7855 -2.1440 -32.0398 0.6295 -839.8115 -506.9350 -617.9235 -41.8262 -21.7523 -7.3025 -50.3435 35.3799 85.4039 -243.2821 -120.6808 -217.0892 42.7720 -18.9920 -13.0214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6630495 8.071E-9 1.384E-5 4.7340012,-4.4088869,-0.3251142,2.1933538,-1.5978977,-4.2713605 C01 [X(H19O9)] 0.1021608 -0.3382325 -0.535859 0.000028694 -0.000021662 0.000011739 -0.000009840 0.000004788 -0.000013368 -0.000011995 -0.000000146 0.000004206 -0.000006656 -0.000001667 0.000018769 0.000002351 -0.000003483 -0.000001485 -0.000000007 -0.000002522 0.000000243 0.000000447 -0.000007080 0.000019302 -0.000003301 -0.000002402 -0.000009653 -0.000017597 -0.000022943 -0.000026920 -0.000000296 0.000005975 0.000022017 -0.000005735 0.000003312 -0.000007148 0.000010129 0.000016351 -0.000018021 -0.000007775 0.000002002 0.000018311 0.000004101 0.000003663 -0.000008473 0.000030292 -0.000002682 0.000009157 -0.000010202 0.000009036 -0.000002819 -0.000002363 0.000005559 -0.000007593 0.000002837 0.000005982 0.000003236 -0.000014022 -0.000027925 -0.000018535 0.000002227 0.000031971 0.000011730 0.000015378 0.000012146 0.000005289 0.000019081 0.000015468 -0.000049735 -0.000005778 -0.000018424 0.000014053 -0.000011363 -0.000006905 0.000024087 0.000006590 0.000006407 -0.000014473 -0.000003136 -0.000000946 0.000013765 0.000004383 0.000005210 0.000013901 -0.000016445 -0.000009085 -0.000011583 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:-2.0432,-1.7156,.6581;-2.7198,-2.3949,.7578;-1.9069,-1.5814,-.3161;.753,1.2373,1.3051;.918,.2755,-3.639;-.4531,-2.081,1.4422;2.7737,-.16,-1.1121;2.6291,-.1038,-.1499;-.0001,1.8799,1.1165;-.893,1.4636,1.415;3.637,-.557,-1.2597;-.0233,2.1522,.1236;.6858,.2829,-2.7034;1.5071,.0428,-2.2033;1.8608,.0977,1.5401;2.4364,.2623,2.2968;.4452,-2.0794,1.8316;.7372,-2.9924,1.9099;-2.1014,.7184,1.8556;-2.2642,-.1666,1.4593;-2.9379,1.1153,2.1165;-1.5441,-1.2368,-1.9102;-.7606,-.754,-2.2389;-2.1721,-1.2908,-2.6367;-.1102,2.4823,-1.3242;.1529,3.3433,-1.6649;.1766,1.7877,-1.96;1.3887,-.7684,1.7077; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF133 gas 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:-2.0432,-1.7156,.6581;-2.7198,-2.3949,.7578;-1.9069,-1.5814,-.3161;.753,1.2373,1.3051;.918,.2755,-3.639;-.4531,-2.081,1.4422;2.7737,-.16,-1.1121;2.6291,-.1038,-.1499;-.0001,1.8799,1.1165;-.893,1.4636,1.415;3.637,-.557,-1.2597;-.0233,2.1522,.1236;.6858,.2829,-2.7034;1.5071,.0428,-2.2033;1.8608,.0977,1.5401;2.4364,.2623,2.2968;.4452,-2.0794,1.8316;.7372,-2.9924,1.9099;-2.1014,.7184,1.8556;-2.2642,-.1666,1.4593;-2.9379,1.1153,2.1165;-1.5441,-1.2368,-1.9102;-.7606,-.754,-2.2389;-2.1721,-1.2908,-2.6367;-.1102,2.4823,-1.3242;.1529,3.3433,-1.6649;.1766,1.7877,-1.96;1.3887,-.7684,1.7077; Optimization basicity/ CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/gas/CONF133/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 8 9 9 10 12 13 13 13 15 15 17 17 19 19 22 22 25 25 2 3 6 20 22 9 15 13 17 8 11 14 15 10 12 19 25 14 23 27 16 28 18 28 20 21 23 24 26 27 0.9639 0.9928 1.8102 1.7578 1.6708 1.0078 1.6066 0.964 0.9791 0.9745 0.9617 1.6841 1.8674 1.0294 1.0299 1.4865 1.4875 0.9911 1.8393 1.754 0.9649 1.0006 0.9617 1.6199 0.9833 0.9619 0.9773 0.9618 0.9626 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 8 8 11 4 4 10 5 5 5 14 14 23 4 4 4 8 8 16 6 6 18 10 10 20 3 3 23 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 23 27 23 27 27 8 16 28 16 28 28 18 28 28 20 21 21 23 24 24 26 27 27 107.0404 115.4349 119.0522 109.3742 110.2103 95.2153 107.9718 121.4137 128.7129 109.6367 111.4541 111.5312 106.7578 115.4772 119.2 112.8045 103.5672 98.5307 103.1711 113.893 108.2516 118.862 104.6205 107.3208 108.0235 120.3452 126.7049 117.7939 125.4847 109.6793 126.6516 124.561 107.2866 121.803 117.065 108.8402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 1 7 9 9 7 1 13 13 15 1 9 1 7 9 9 7 1 13 13 15 3 4 6 8 10 12 14 20 23 27 28 3 4 6 8 10 12 14 20 23 27 28 22 15 17 15 19 25 13 19 22 25 17 22 15 17 15 19 25 13 19 22 25 17 4 1 4 3 6 1 1 5 4 1 5 4 1 4 3 6 1 1 5 4 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4346 167.9497 166.0597 173.7075 176.8143 174.4335 168.0188 174.3195 166.7863 173.5522 179.4727 178.465 180.6139 188.2781 178.8684 179.4195 169.5945 192.7116 177.128 171.848 186.2059 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 8 11 11 11 11 11 11 14 14 14 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 14 14 27 27 5 5 14 14 23 23 4 4 8 8 16 16 1 1 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 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 23 27 5 23 27 4 16 28 4 16 28 8 16 28 8 16 28 20 21 20 21 26 27 26 27 3 24 3 24 3 24 12 26 12 26 12 26 6 18 6 18 6 18 30.4033 -173.2632 -92.2034 64.1301 155.7649 -47.9016 -178.754 -25.4098 -51.3631 101.981 59.2735 -147.3824 -164.694 32.2413 -38.0456 158.8897 63.2991 -99.7656 175.7008 -52.0027 50.011 -19.9234 112.3731 -145.6133 159.9581 33.2335 -88.8236 -35.5018 -162.2265 75.7164 123.2286 -105.5423 13.5998 1.4271 132.6563 -108.2016 -55.1126 156.1804 67.0831 -81.6239 -107.3266 31.5564 130.8887 -90.2283 167.4845 -29.1404 42.9221 -153.7029 -64.7347 98.6403 -165.4294 -23.5406 -46.3616 95.5272 68.1217 -149.9895 23.2801 173.637 -84.1123 66.2446 146.5117 -63.1314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00011 0.00033 0.00050 0.00061 0.00065 0.00090 0.00135 0.00190 0.00236 0.00323 0.00381 0.00488 0.00540 0.00576 0.00699 0.00737 0.00864 0.00901 0.00926 0.00970 0.01034 0.01094 0.01141 0.01218 0.01237 0.01286 0.01297 0.01391 0.01423 0.01560 0.01597 0.01647 0.01723 0.01730 0.01789 0.01853 0.02060 0.02115 0.02198 0.02267 0.02436 0.02530 0.02621 0.02798 0.03140 0.03279 0.03512 0.04163 0.04737 0.04837 0.04936 0.05690 0.06124 0.07774 0.07900 0.08205 0.08712 0.08755 0.32653 0.33777 0.37227 0.39989 0.42566 0.42823 0.44391 0.45237 0.46816 0.47727 0.48261 0.53003 0.53310 0.53349 0.53869 0.54118 0.54152 0.54173 0.54198 Angle between quadratic step and forces= 79.35 degrees. 1 2 3 0.00190718 0.00000516 0.00000000 0.00000595 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82159 1.87614 3.42081 3.32180 3.15729 1.90452 3.03599 1.82177 1.85019 1.84163 1.81735 3.18243 3.52883 1.94529 1.94622 2.80907 2.81097 1.87284 3.47575 3.31453 1.82344 1.89078 1.81742 3.06118 1.85821 1.81767 1.84679 1.81761 1.81905 1.86008 1.86821 2.01472 2.07785 1.90894 1.92353 1.66182 1.88446 2.11907 2.24646 1.91352 1.94524 1.94659 1.86328 2.01546 2.08043 1.96881 1.80759 1.71969 1.80068 1.98781 1.88935 2.07453 1.82597 1.87310 1.88537 2.10042 2.21142 2.05589 2.19012 1.91426 2.21049 2.17400 1.87250 2.12586 2.04317 1.89962 3.03150 3.04446 2.93128 2.89829 3.03177 3.08599 3.04444 2.93248 3.04245 2.91097 3.02906 3.13239 3.11480 3.15231 3.28607 3.12184 3.13146 2.95998 3.36345 3.09147 2.99931 3.24991 0.53064 -3.02401 -1.60925 1.11928 2.71861 -0.83604 -3.11985 -0.44348 -0.89646 1.77991 1.03452 -2.57231 -2.87445 0.56272 -0.66402 2.77315 1.10478 -1.74124 3.06656 -0.90762 0.87286 -0.34773 1.96128 -2.54143 2.79180 0.58003 -1.55027 -0.61962 -2.83139 1.32150 2.15074 -1.84206 0.23736 0.02491 2.31529 -1.88847 -0.96190 2.72586 1.17082 -1.42461 -1.87320 0.55076 2.28444 -1.57478 2.92316 -0.50860 0.74913 -2.68262 -1.12983 1.72160 -2.88729 -0.41086 -0.80916 1.66726 1.18895 -2.61781 0.40631 3.03054 -1.46804 1.15619 2.55711 -1.10185 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00070 0.00145 0.00019 0.00002 -0.00014 0.00001 0.00002 -0.00003 -0.00002 -0.00019 -0.00027 -0.00022 0.00019 0.00026 -0.00074 -0.00000 0.00035 -0.00005 -0.00002 0.00008 -0.00001 -0.00060 -0.00015 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00023 0.00067 0.00022 0.00045 -0.00118 0.00009 0.00016 0.00055 0.00015 0.00007 0.00042 0.00078 -0.00010 -0.00113 0.00014 -0.00043 0.00002 0.00162 0.00013 -0.00027 -0.00039 0.00108 -0.00082 0.00011 0.00009 0.00049 -0.00028 0.00110 0.00093 0.00042 -0.00061 -0.00125 0.00016 -0.00013 -0.00067 0.00023 0.00058 0.00020 -0.00022 -0.00072 -0.00034 0.00030 0.00001 -0.00124 -0.00008 -0.00102 0.00015 0.00022 -0.00008 -0.00016 0.00008 -0.00016 0.00019 0.00019 0.00034 -0.00003 0.00051 -0.00041 -0.00132 -0.00063 -0.00191 -0.00123 -0.00072 -0.00003 0.00088 0.00569 -0.00051 0.00430 -0.00025 0.00456 0.00071 0.00971 0.00169 0.01068 0.00170 0.01069 -0.00021 -0.00227 -0.00050 0.00368 0.00161 0.00338 -0.00077 -0.00128 -0.00145 0.00210 0.00159 0.00142 -0.00074 0.00052 0.00024 -0.00209 -0.00083 -0.00111 0.00034 -0.00533 0.00134 -0.00433 0.00272 0.00177 0.00171 0.00075 -0.00211 -0.00997 -0.00065 -0.00851 -0.00133 -0.00919 -0.00157 -0.00223 -0.00132 -0.00198 -0.00142 -0.00208 -0.00006 0.00083 0.00014 0.00103 -0.00054 0.00035 0.00001 0.00001 -0.00070 0.00145 0.00019 0.00002 -0.00014 0.00001 0.00002 -0.00003 -0.00002 -0.00019 -0.00027 -0.00022 0.00019 0.00026 -0.00074 -0.00000 0.00035 -0.00005 -0.00002 0.00008 -0.00001 -0.00060 -0.00015 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00023 0.00067 0.00022 0.00045 -0.00118 0.00009 0.00016 0.00055 0.00014 0.00007 0.00042 0.00078 -0.00010 -0.00113 0.00014 -0.00043 0.00003 0.00162 0.00013 -0.00027 -0.00039 0.00108 -0.00082 0.00011 0.00009 0.00049 -0.00028 0.00109 0.00093 0.00042 -0.00062 -0.00126 0.00015 -0.00013 -0.00067 0.00023 0.00058 0.00020 -0.00022 -0.00072 -0.00034 0.00030 0.00001 -0.00124 -0.00007 -0.00102 0.00015 0.00022 -0.00008 -0.00016 0.00008 -0.00016 0.00019 0.00019 0.00034 -0.00003 0.00051 -0.00041 -0.00132 -0.00063 -0.00191 -0.00123 -0.00072 -0.00003 0.00088 0.00569 -0.00051 0.00430 -0.00025 0.00456 0.00072 0.00970 0.00169 0.01068 0.00170 0.01068 -0.00021 -0.00227 -0.00050 0.00367 0.00161 0.00338 -0.00077 -0.00128 -0.00145 0.00210 0.00159 0.00142 -0.00074 0.00052 0.00024 -0.00209 -0.00083 -0.00111 0.00034 -0.00534 0.00134 -0.00433 0.00272 0.00177 0.00171 0.00075 -0.00210 -0.00997 -0.00065 -0.00851 -0.00133 -0.00919 -0.00157 -0.00223 -0.00132 -0.00198 -0.00142 -0.00208 -0.00006 0.00083 0.00014 0.00103 -0.00054 0.00035 1.82159 1.87616 3.42011 3.32325 3.15748 1.90454 3.03585 1.82179 1.85022 1.84160 1.81733 3.18224 3.52855 1.94507 1.94641 2.80934 2.81023 1.87284 3.47611 3.31448 1.82342 1.89086 1.81741 3.06058 1.85805 1.81763 1.84675 1.81759 1.81903 1.86007 1.86798 2.01539 2.07807 1.90939 1.92235 1.66191 1.88462 2.11961 2.24661 1.91359 1.94566 1.94737 1.86318 2.01433 2.08057 1.96838 1.80761 1.72130 1.80080 1.98753 1.88895 2.07562 1.82515 1.87322 1.88545 2.10091 2.21113 2.05698 2.19105 1.91468 2.20987 2.17274 1.87266 2.12573 2.04250 1.89985 3.03208 3.04466 2.93105 2.89757 3.03143 3.08629 3.04445 2.93124 3.04238 2.90996 3.02920 3.13261 3.11472 3.15215 3.28616 3.12168 3.13165 2.96017 3.36379 3.09143 2.99982 3.24950 0.52932 -3.02464 -1.61117 1.11805 2.71789 -0.83607 -3.11897 -0.43780 -0.89697 1.78420 1.03427 -2.56774 -2.87374 0.57242 -0.66233 2.78383 1.10647 -1.73055 3.06635 -0.90989 0.87236 -0.34405 1.96289 -2.53805 2.79103 0.57875 -1.55171 -0.61752 -2.82980 1.32292 2.15000 -1.84154 0.23760 0.02281 2.31446 -1.88958 -0.96156 2.72053 1.17216 -1.42894 -1.87048 0.55253 2.28614 -1.57403 2.92105 -0.51857 0.74848 -2.69114 -1.13116 1.71240 -2.88886 -0.41309 -0.81048 1.66528 1.18753 -2.61989 0.40625 3.03137 -1.46790 1.15722 2.55657 -1.10150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.012778 0.001907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070185e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 607.6948978420 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) -0.0235055684 0.000000 0.963941 0.000000 0.992813 1.573454 0.000000 4.117832 5.054927 4.201019 0.000000 5.585565 6.300533 4.740280 5.039483 0.000000 1.810213 2.388494 2.335583 3.533321 5.766428 0.000000 5.362418 6.218452 4.956009 3.446445 3.165224 4.541613 0.000000 5.008107 5.889278 4.773533 2.726788 3.904550 3.992977 0.974548 0.000000 4.160737 5.079283 4.203477 1.007830 5.102192 4.000007 4.101421 3.528732 0.000000 3.464516 4.319362 3.646501 1.665137 5.498604 3.571908 4.739901 4.160675 1.029403 0.000000 6.106203 6.917924 5.716266 4.256219 3.707737 5.133419 0.961699 1.566195 4.981378 5.635474 0.000000 4.396093 5.324443 4.204952 1.683948 4.308715 4.454624 3.833503 3.492778 1.029893 1.702508 4.759319 0.000000 4.768781 5.545159 3.987145 4.121059 0.964040 4.906218 2.662228 3.232022 4.196752 4.565964 3.391051 3.462475 0.000000 4.887105 5.707589 4.225505 3.782078 1.569245 4.652094 1.684071 2.344500 4.082639 4.568513 2.405573 3.493696 0.991064 0.000000 4.393914 5.273139 4.523298 1.606577 5.267210 3.179602 2.816668 1.867375 2.611264 3.076480 3.379749 3.126860 4.407010 3.760432 0.000000 5.163694 6.001242 5.393597 2.183562 6.126969 3.817084 3.451442 2.481472 3.153788 3.647693 3.842103 3.787445 5.297808 4.600284 0.964925 0.000000 2.775221 3.357064 3.223896 3.372325 5.974729 0.979079 4.215596 3.549507 4.047983 3.810200 4.697031 4.587364 5.119082 4.681004 2.613130 3.108798 0.000000 3.305770 3.692586 3.733314 4.272761 6.442262 1.570420 4.615427 4.020731 4.991277 4.770621 4.938320 5.498796 5.658001 5.169468 3.308736 3.691867 0.961737 0.000000 2.713266 3.358628 3.169176 2.952979 6.285259 3.274903 5.774548 5.203502 2.512130 1.486498 6.653003 3.061801 5.361274 5.472908 4.022923 4.581974 3.783416 4.672419 0.000000 1.757819 2.380077 2.298133 3.331396 6.026198 2.635390 5.656150 5.151507 3.071137 2.130671 6.509248 3.490439 5.121813 5.261277 4.134193 4.793817 3.337421 4.146875 0.983321 0.000000 3.307746 3.770293 3.775294 3.780986 6.978487 4.104322 6.683690 6.133053 3.196088 2.189715 7.577947 3.679954 6.087334 6.290359 4.939107 5.444521 4.661867 5.515665 0.961871 1.590327 0.000000 2.659778 3.137130 1.670764 4.662123 3.367179 3.625098 4.521001 4.668791 4.610696 4.332756 5.265874 4.234890 2.812696 3.321563 5.027711 5.982467 4.320710 4.783264 4.279579 3.607941 4.867147 0.000000 3.310961 3.938446 2.386614 4.337715 2.416155 3.925025 3.756757 4.034383 4.332972 4.276255 4.509594 3.817187 1.839290 2.403794 4.677303 5.641429 4.447454 4.946348 4.553159 4.035194 5.215810 0.977280 0.000000 3.324567 3.611318 2.353686 5.521303 3.606481 4.496298 5.297517 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1.619909 2.326235 3.796498 3.710408 4.736502 4.680773 4.493912 5.641440 4.691153 5.459708 4.631975 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:-2.331,1.1987,-.8655;-3.0532,1.681,-1.2839;-1.5002,1.7157,-1.0332;-.0538,-1.4825,1.2751;3.2383,1.6148,-.9531;-2.1028,-.5052,-1.4325;2.3417,-1.4106,-1.2016;1.5862,-1.9217,-.8586;-.1172,-.8134,2.0262;-1.0101,-.3051,1.9623;2.8036,-1.9581,-1.8432;.6858,-.1686,2.025;2.4323,1.1898,-.6383;2.4625,.2508,-.9538;-.0031,-2.4308,-.0207;-.1492,-3.3648,.1727;-1.8573,-1.4424,-1.5742;-2.0856,-1.6763,-2.4786;-2.313,.3671,1.7171;-2.4553,.7848,.8384;-2.8407,.8212,2.3809;-.0121,2.4493,-1.2298;.8636,2.0411,-1.0825;.1232,3.3991,-1.2986;1.8004,.8153,1.9758;2.5224,.7961,2.6122;2.1647,1.0353,1.0883;-.7247,-2.1404,-.65; 0.7157148 0.5856088 0.5499892 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= 2.83D-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 -688.663049463419 -688.663049463 1 6.864507023421e+02 -2.831287172523e+03 8.485020284434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.53D+01 1.15D+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= 1.04D+00 1.27D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.69D-03 1.01D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.39D-05 6.24D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.15D-08 1.44D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.24D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.26D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.185 -0.334 75.985 0.077 0.721 72.984 89.530 -0.555 88.570 -0.045 0.483 85.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4108.800S Tue Aug 1 12:24:38 2023 -19.31262 -19.28331 -19.27323 -19.27230 -19.27110 -19.27098 -19.25849 -19.25810 -19.25406 -1.21923 -1.17269 -1.16872 -1.16685 -1.15623 -1.15321 -1.14361 -1.14314 -1.13685 -0.72610 -0.72229 -0.69783 -0.69451 -0.69284 -0.68318 -0.68226 -0.67477 -0.67340 -0.66948 -0.58923 -0.57617 -0.56350 -0.55722 -0.53839 -0.52541 -0.52053 -0.52008 -0.50670 -0.48332 -0.47561 -0.47304 -0.46800 -0.46671 -0.45439 -0.45182 -0.44802 -0.13299 -0.10164 -0.09812 -0.08398 -0.06891 -0.06295 -0.05690 -0.04811 -0.02564 -0.01564 -0.00548 -0.00297 -0.00146 0.00898 0.01383 0.01554 0.01957 0.03102 0.03500 0.04520 0.04739 0.05720 0.06372 0.07182 0.08235 0.08443 0.08969 0.09276 0.09548 0.10523 0.11205 0.12009 0.12431 0.13202 0.13624 0.14425 0.15025 0.15343 0.15943 0.16222 0.17161 0.17702 0.18191 0.18265 0.19737 0.20073 0.20717 0.21748 0.22536 0.23594 0.26436 0.26877 0.32580 0.32905 0.33352 0.37347 0.38449 0.38901 0.39383 0.40008 0.40520 0.42104 0.42416 0.43918 0.44846 0.45461 0.46687 0.47066 0.48411 0.49100 0.49155 0.51060 0.52176 0.53091 0.77200 0.79131 0.79985 0.82564 0.84586 0.85149 0.86638 0.87057 0.87652 0.88913 0.89342 0.90363 0.90940 0.91848 0.92278 0.92677 0.93640 0.93923 0.94499 0.95618 0.96257 0.96489 0.97711 0.97866 0.98894 1.00389 1.01832 1.06943 1.10241 1.12262 1.13079 1.13943 1.14879 1.14986 1.15953 1.17120 1.17278 1.17631 1.20766 1.21467 1.22988 1.24160 1.26086 1.27195 1.29051 1.30276 1.31982 1.32483 1.34471 1.36213 1.37340 1.38603 1.39121 1.41345 1.42402 1.43163 1.45102 1.46118 1.47222 1.48207 1.50011 1.51735 1.52997 1.55029 1.57313 1.58507 1.60489 1.62658 1.67303 1.70667 1.73448 1.78249 1.78993 1.87894 1.88645 1.88855 1.89814 1.90102 1.90899 1.91668 1.92520 1.98699 2.10046 2.12900 2.14382 2.15141 2.16957 2.17996 2.19518 2.23476 2.24343 2.26382 2.26932 2.31906 2.33174 2.34040 2.35237 2.36607 2.44089 2.44656 2.45664 2.52588 2.53578 2.55159 2.56008 2.57860 2.59760 2.62489 2.64595 2.66025 2.69233 2.71238 2.94355 2.95091 2.95696 2.96611 2.97796 2.98429 2.98705 2.99330 2.99396 3.01440 3.01797 3.02065 3.02637 3.02867 3.03696 3.06871 3.11742 3.14135 3.15234 3.16168 3.16698 3.18478 3.18808 3.18989 3.20407 3.21503 3.52096 3.56724 3.57396 3.58606 3.58948 3.59732 3.60885 3.61737 3.63361 3.69499 3.70847 3.74982 3.75530 3.75733 3.77514 3.78308 3.78612 3.79478 3.80151 4.81199 4.81828 4.82856 4.83297 4.83921 4.88189 4.90052 4.90506 4.94129 5.18505 5.23463 5.24582 5.25291 5.27533 5.31393 5.34823 5.36618 5.52193 5.52524 5.53067 5.53862 5.54460 5.55658 5.56459 5.56826 5.63616 5.70782 49.71691 49.74527 49.75176 49.76621 49.77428 49.77614 49.78473 49.79091 49.80534 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 -0.745102 0.312295 0.464214 0.453637 0.311201 0.391882 -0.697330 0.383409 -0.654265 0.507321 0.325399 0.514399 -0.726322 0.432957 -0.767516 0.316768 -0.699529 0.317154 -0.697039 0.401068 0.333598 -0.707820 0.408491 0.302275 -0.680422 0.317477 0.401141 0.480660 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 0.031407 0.011479 0.821092 0.017836 0.029912 0.009507 0.037626 0.002946 0.038196 1.00000 3.18257299e-01 2.81429565e-01 -4.81136471e-01 7.91846941e+01 -3.33749013e-01 7.59850674e+01 7.65085413e-02 7.21383152e-01 7.29842880e+01 -3.4161 -2.5581 -0.0003 0.0010 0.0011 2.7045 27.2587 31.8206 45.6652 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 27.2577 31.8199 45.6652 46.8792 60.4750 68.7118 77.4416 84.2200 103.9634 107.2225 114.9066 117.2912 165.2018 171.7157 190.5318 193.8429 200.4819 229.7979 235.9106 261.4588 270.4100 304.1213 323.4942 337.9945 365.9457 374.3909 397.4135 409.1003 425.3209 451.6597 479.1574 511.4678 531.5058 533.2919 563.9179 585.3054 606.6828 644.4081 675.4536 700.6727 752.0770 784.9211 810.3758 916.9928 932.3813 956.4362 1047.8082 1069.0992 1331.6609 1624.4831 1645.4576 1650.2469 1657.5849 1672.1872 1676.9737 1687.2589 1690.1935 1729.9845 1765.1135 2574.7404 2709.5942 3015.2353 3170.6262 3278.7767 3318.4915 3444.7923 3453.7955 3550.1883 3581.2470 3624.1054 3840.1129 3852.0330 3853.2389 3873.4163 3883.5397 3883.9464 3886.1057 3888.3927 3.5470 4.6039 5.5521 5.2286 5.2610 3.8377 4.2008 5.2588 2.2492 1.3295 2.3299 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-0.000014479 -0.000003131 -0.000000929 0.000013759 0.000004382 0.000005208 0.000013900 -0.000016442 -0.000009084 -0.000011581 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:-2.0432,-1.7156,.6581;-2.7198,-2.3949,.7578;-1.9069,-1.5814,-.3161;.753,1.2373,1.3051;.918,.2755,-3.639;-.4531,-2.081,1.4422;2.7737,-.16,-1.1121;2.6291,-.1038,-.1499;-.0001,1.8799,1.1165;-.893,1.4636,1.415;3.637,-.557,-1.2597;-.0233,2.1522,.1236;.6858,.2829,-2.7034;1.5071,.0428,-2.2033;1.8608,.0977,1.5401;2.4364,.2623,2.2968;.4452,-2.0794,1.8316;.7372,-2.9924,1.9099;-2.1014,.7184,1.8556;-2.2642,-.1666,1.4593;-2.9379,1.1153,2.1165;-1.5441,-1.2368,-1.9102;-.7606,-.754,-2.2389;-2.1721,-1.2908,-2.6367;-.1102,2.4823,-1.3242;.1529,3.3433,-1.6649;.1766,1.7877,-1.96;1.3887,-.7684,1.7077; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-2.0432,-1.7156,.6581;-2.7198,-2.3949,.7578;-1.9069,-1.5814,-.3161;.753,1.2373,1.3051;.918,.2755,-3.639;-.4531,-2.081,1.4422;2.7737,-.16,-1.1121;2.6291,-.1038,-.1499;-.0001,1.8799,1.1165;-.893,1.4636,1.415;3.637,-.557,-1.2597;-.0233,2.1522,.1236;.6858,.2829,-2.7034;1.5071,.0428,-2.2033;1.8608,.0977,1.5401;2.4364,.2623,2.2968;.4452,-2.0794,1.8316;.7372,-2.9924,1.9099;-2.1014,.7184,1.8556;-2.2642,-.1666,1.4593;-2.9379,1.1153,2.1165;-1.5441,-1.2368,-1.9102;-.7606,-.754,-2.2389;-2.1721,-1.2908,-2.6367;-.1102,2.4823,-1.3242;.1529,3.3433,-1.6649;.1766,1.7877,-1.96;1.3887,-.7684,1.7077; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 45 607.6948978420 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) -0.0235055684 0.000000 0.963941 0.000000 0.992813 1.573454 0.000000 4.117832 5.054927 4.201019 0.000000 5.585565 6.300533 4.740280 5.039483 0.000000 1.810213 2.388494 2.335583 3.533321 5.766428 0.000000 5.362418 6.218452 4.956009 3.446445 3.165224 4.541613 0.000000 5.008107 5.889278 4.773533 2.726788 3.904550 3.992977 0.974548 0.000000 4.160737 5.079283 4.203477 1.007830 5.102192 4.000007 4.101421 3.528732 0.000000 3.464516 4.319362 3.646501 1.665137 5.498604 3.571908 4.739901 4.160675 1.029403 0.000000 6.106203 6.917924 5.716266 4.256219 3.707737 5.133419 0.961699 1.566195 4.981378 5.635474 0.000000 4.396093 5.324443 4.204952 1.683948 4.308715 4.454624 3.833503 3.492778 1.029893 1.702508 4.759319 0.000000 4.768781 5.545159 3.987145 4.121059 0.964040 4.906218 2.662228 3.232022 4.196752 4.565964 3.391051 3.462475 0.000000 4.887105 5.707589 4.225505 3.782078 1.569245 4.652094 1.684071 2.344500 4.082639 4.568513 2.405573 3.493696 0.991064 0.000000 4.393914 5.273139 4.523298 1.606577 5.267210 3.179602 2.816668 1.867375 2.611264 3.076480 3.379749 3.126860 4.407010 3.760432 0.000000 5.163694 6.001242 5.393597 2.183562 6.126969 3.817084 3.451442 2.481472 3.153788 3.647693 3.842103 3.787445 5.297808 4.600284 0.964925 0.000000 2.775221 3.357064 3.223896 3.372325 5.974729 0.979079 4.215596 3.549507 4.047983 3.810200 4.697031 4.587364 5.119082 4.681004 2.613130 3.108798 0.000000 3.305770 3.692586 3.733314 4.272761 6.442262 1.570420 4.615427 4.020731 4.991277 4.770621 4.938320 5.498796 5.658001 5.169468 3.308736 3.691867 0.961737 0.000000 2.713266 3.358628 3.169176 2.952979 6.285259 3.274903 5.774548 5.203502 2.512130 1.486498 6.653003 3.061801 5.361274 5.472908 4.022923 4.581974 3.783416 4.672419 0.000000 1.757819 2.380077 2.298133 3.331396 6.026198 2.635390 5.656150 5.151507 3.071137 2.130671 6.509248 3.490439 5.121813 5.261277 4.134193 4.793817 3.337421 4.146875 0.983321 0.000000 3.307746 3.770293 3.775294 3.780986 6.978487 4.104322 6.683690 6.133053 3.196088 2.189715 7.577947 3.679954 6.087334 6.290359 4.939107 5.444521 4.661867 5.515665 0.961871 1.590327 0.000000 2.659778 3.137130 1.670764 4.662123 3.367179 3.625098 4.521001 4.668791 4.610696 4.332756 5.265874 4.234890 2.812696 3.321563 5.027711 5.982467 4.320710 4.783264 4.279579 3.607941 4.867147 0.000000 3.310961 3.938446 2.386614 4.337715 2.416155 3.925025 3.756757 4.034383 4.332972 4.276255 4.509594 3.817187 1.839290 2.403794 4.677303 5.641429 4.447454 4.946348 4.553159 4.035194 5.215810 0.977280 0.000000 3.324567 3.611318 2.353686 5.521303 3.606481 4.496298 5.297517 5.535735 5.371911 5.063490 6.015035 4.908232 3.263247 3.937323 5.969672 6.927434 5.238148 5.659605 4.921679 4.248470 5.382249 0.961837 1.561680 0.000000 5.028769 5.910341 4.556166 3.034562 3.359367 5.347394 3.917050 3.945982 2.516427 3.025585 4.825274 1.487502 2.715337 3.056084 4.216107 4.952337 5.574736 6.414881 4.145841 4.405114 4.658692 4.028784 3.425398 4.495589 0.000000 5.984289 6.859234 5.505936 3.690044 3.727419 6.280490 4.409851 4.506575 3.146667 3.756782 5.245515 2.156027 3.275411 3.607913 4.870623 5.513829 6.458912 7.298108 4.936247 5.284247 5.368099 4.890523 4.236958 5.274930 0.962599 0.000000 4.904599 5.768003 4.288906 3.360922 2.378156 5.190213 3.355155 3.587313 3.082960 3.555244 4.238222 2.124601 1.753971 2.207755 4.235917 5.055068 5.422492 6.175771 4.570760 4.633444 5.173981 3.480089 2.723326 3.930867 0.984312 1.583482 0.000000 3.711655 4.519613 3.951941 2.142218 5.468028 2.277113 3.199971 2.330545 3.048279 3.205265 3.729068 3.610177 4.588835 3.996029 1.000558 1.583375 1.619909 2.326235 3.796498 3.710408 4.736502 4.680773 4.493912 5.641440 4.691153 5.459708 4.631975 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:-2.331,1.1987,-.8655;-3.0532,1.681,-1.2839;-1.5002,1.7157,-1.0332;-.0538,-1.4825,1.2751;3.2383,1.6148,-.9531;-2.1028,-.5052,-1.4325;2.3417,-1.4106,-1.2016;1.5862,-1.9217,-.8586;-.1172,-.8134,2.0262;-1.0101,-.3051,1.9623;2.8036,-1.9581,-1.8432;.6858,-.1686,2.025;2.4323,1.1898,-.6383;2.4625,.2508,-.9538;-.0031,-2.4308,-.0207;-.1492,-3.3648,.1727;-1.8573,-1.4424,-1.5742;-2.0856,-1.6763,-2.4786;-2.313,.3671,1.7171;-2.4553,.7848,.8384;-2.8407,.8212,2.3809;-.0121,2.4493,-1.2298;.8636,2.0411,-1.0825;.1232,3.3991,-1.2986;1.8004,.8153,1.9758;2.5224,.7961,2.6122;2.1647,1.0353,1.0883;-.7247,-2.1404,-.65; 0.7157148 0.5856088 0.5499892 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= 2.83D-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 -688.663049463431 -688.663049463 1 6.864507075419e+02 -2.831287172822e+03 8.485020235429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT52.400S Tue Aug 1 12:24:44 2023 -19.31262 -19.28331 -19.27323 -19.27230 -19.27110 -19.27098 -19.25849 -19.25810 -19.25406 -1.21923 -1.17269 -1.16872 -1.16685 -1.15623 -1.15321 -1.14361 -1.14314 -1.13685 -0.72610 -0.72229 -0.69783 -0.69451 -0.69284 -0.68318 -0.68226 -0.67477 -0.67340 -0.66948 -0.58923 -0.57617 -0.56350 -0.55722 -0.53839 -0.52541 -0.52053 -0.52008 -0.50670 -0.48332 -0.47561 -0.47304 -0.46800 -0.46671 -0.45439 -0.45182 -0.44802 -0.13299 -0.10164 -0.09812 -0.08398 -0.06891 -0.06295 -0.05690 -0.04811 -0.02564 -0.01564 -0.00548 -0.00297 -0.00146 0.00898 0.01383 0.01554 0.01957 0.03102 0.03500 0.04520 0.04739 0.05720 0.06372 0.07182 0.08235 0.08443 0.08969 0.09276 0.09548 0.10523 0.11205 0.12009 0.12431 0.13202 0.13624 0.14425 0.15025 0.15343 0.15943 0.16222 0.17161 0.17702 0.18191 0.18265 0.19737 0.20073 0.20717 0.21748 0.22536 0.23594 0.26436 0.26877 0.32580 0.32905 0.33352 0.37347 0.38449 0.38901 0.39383 0.40008 0.40520 0.42104 0.42416 0.43918 0.44846 0.45461 0.46687 0.47066 0.48411 0.49100 0.49155 0.51060 0.52176 0.53091 0.77200 0.79131 0.79985 0.82564 0.84586 0.85149 0.86638 0.87057 0.87652 0.88913 0.89342 0.90363 0.90940 0.91848 0.92278 0.92677 0.93640 0.93923 0.94499 0.95618 0.96257 0.96489 0.97711 0.97866 0.98894 1.00389 1.01832 1.06943 1.10241 1.12262 1.13079 1.13943 1.14879 1.14986 1.15953 1.17120 1.17278 1.17631 1.20766 1.21467 1.22988 1.24160 1.26086 1.27195 1.29051 1.30276 1.31982 1.32483 1.34471 1.36213 1.37340 1.38603 1.39121 1.41345 1.42402 1.43163 1.45102 1.46118 1.47222 1.48207 1.50011 1.51735 1.52997 1.55029 1.57313 1.58507 1.60489 1.62658 1.67303 1.70667 1.73448 1.78249 1.78993 1.87894 1.88645 1.88855 1.89814 1.90102 1.90899 1.91668 1.92520 1.98699 2.10046 2.12900 2.14382 2.15141 2.16957 2.17996 2.19518 2.23476 2.24343 2.26382 2.26932 2.31906 2.33174 2.34040 2.35237 2.36607 2.44089 2.44656 2.45664 2.52588 2.53578 2.55159 2.56008 2.57860 2.59760 2.62489 2.64595 2.66025 2.69233 2.71238 2.94355 2.95091 2.95696 2.96611 2.97796 2.98429 2.98705 2.99330 2.99396 3.01440 3.01796 3.02065 3.02637 3.02867 3.03696 3.06871 3.11742 3.14135 3.15234 3.16168 3.16698 3.18478 3.18808 3.18989 3.20407 3.21503 3.52096 3.56724 3.57396 3.58606 3.58948 3.59732 3.60885 3.61737 3.63361 3.69499 3.70847 3.74982 3.75530 3.75733 3.77514 3.78308 3.78612 3.79478 3.80151 4.81199 4.81828 4.82856 4.83297 4.83921 4.88189 4.90052 4.90506 4.94129 5.18505 5.23463 5.24582 5.25291 5.27533 5.31393 5.34823 5.36618 5.52193 5.52524 5.53067 5.53862 5.54460 5.55658 5.56459 5.56826 5.63616 5.70782 49.71691 49.74527 49.75176 49.76621 49.77428 49.77614 49.78473 49.79091 49.80534 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 -0.745102 0.312295 0.464214 0.453637 0.311201 0.391882 -0.697330 0.383409 -0.654265 0.507321 0.325399 0.514399 -0.726323 0.432957 -0.767516 0.316768 -0.699529 0.317154 -0.697040 0.401068 0.333598 -0.707820 0.408491 0.302275 -0.680422 0.317477 0.401141 0.480660 1.00000 0.8089 0.7153 -1.2229 1.6314 -22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265 7.3177 1.2873 -8.6051 -3.0356 0.8141 3.1265 19.1000 -9.3126 5.3562 5.7075 43.9226 -12.2379 -4.7855 -2.1440 -32.0398 0.6295 -839.8115 -506.9351 -617.9234 -41.8262 -21.7523 -7.3025 -50.3435 35.3799 85.4039 -243.2821 -120.6808 -217.0892 42.7720 -18.9920 -13.0214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF133 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6630495 RMSD=1.661e-09 Dipole=0.1021608,-0.3382327,-0.535859 Quadrupole=4.7340018,-4.4088862,-0.3251156,2.1933536,-1.5978977,-4.2713598 PG=C01 [X(H19O9)] 0 -2.0432007429 -1.7155582738 0.6581250815 0 -2.7197759692 -2.3948876911 0.757826843 0 -1.9069379686 -1.5814190775 -0.3161009713 0 0.7529973284 1.2372808856 1.3050822308 0 0.9179886271 0.275521341 -3.6390241265 0 -0.4530539547 -2.0810011981 1.4421896702 0 2.7736531302 -0.1599685819 -1.1120697735 0 2.6291026254 -0.1038053022 -0.1499395547 0 -0.0001249398 1.8799155389 1.1165361146 0 -0.8930199599 1.4636030202 1.4150197367 0 3.6370451966 -0.5569741396 -1.2597399423 0 -0.0232609944 2.1522218803 0.123563813 0 0.6858267545 0.2829215107 -2.7033859082 0 1.5070669991 0.042772212 -2.2032855894 0 1.8607574547 0.0976600775 1.5400739244 0 2.4363825486 0.2622699734 2.2968037068 0 0.445237978 -2.0794354908 1.8316314463 0 0.7372263778 -2.992427677 1.909901155 0 -2.1014328406 0.718443549 1.8556454451 0 -2.2641884016 -0.1666394636 1.4593385515 0 -2.9378744254 1.115308756 2.1165265807 0 -1.5440989458 -1.2367771985 -1.9101592312 0 -0.7605551691 -0.7540009108 -2.2388885421 0 -2.1721049917 -1.2907861596 -2.6366731868 0 -0.1101907096 2.4823234585 -1.3242411281 0 0.1529300523 3.3433068888 -1.664933869 0 0.1766195804 1.787733775 -1.9599726971 0 1.3886550594 -0.7684354384 1.7077464701 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-2.0432,-1.7156,.6581;-2.7198,-2.3949,.7578;-1.9069,-1.5814,-.3161;.753,1.2373,1.3051;.918,.2755,-3.639;-.4531,-2.081,1.4422;2.7737,-.16,-1.1121;2.6291,-.1038,-.1499;-.0001,1.8799,1.1165;-.893,1.4636,1.415;3.637,-.557,-1.2597;-.0233,2.1522,.1236;.6858,.2829,-2.7034;1.5071,.0428,-2.2033;1.8608,.0977,1.5401;2.4364,.2623,2.2968;.4452,-2.0794,1.8316;.7372,-2.9924,1.9099;-2.1014,.7184,1.8556;-2.2642,-.1666,1.4593;-2.9379,1.1153,2.1165;-1.5441,-1.2368,-1.9102;-.7606,-.754,-2.2389;-2.1721,-1.2908,-2.6367;-.1102,2.4823,-1.3242;.1529,3.3433,-1.6649;.1766,1.7877,-1.96;1.3887,-.7684,1.7077; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 45 607.6948978420 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) -0.0235055684 0.000000 0.963941 0.000000 0.992813 1.573454 0.000000 4.117832 5.054927 4.201019 0.000000 5.585565 6.300533 4.740280 5.039483 0.000000 1.810213 2.388494 2.335583 3.533321 5.766428 0.000000 5.362418 6.218452 4.956009 3.446445 3.165224 4.541613 0.000000 5.008107 5.889278 4.773533 2.726788 3.904550 3.992977 0.974548 0.000000 4.160737 5.079283 4.203477 1.007830 5.102192 4.000007 4.101421 3.528732 0.000000 3.464516 4.319362 3.646501 1.665137 5.498604 3.571908 4.739901 4.160675 1.029403 0.000000 6.106203 6.917924 5.716266 4.256219 3.707737 5.133419 0.961699 1.566195 4.981378 5.635474 0.000000 4.396093 5.324443 4.204952 1.683948 4.308715 4.454624 3.833503 3.492778 1.029893 1.702508 4.759319 0.000000 4.768781 5.545159 3.987145 4.121059 0.964040 4.906218 2.662228 3.232022 4.196752 4.565964 3.391051 3.462475 0.000000 4.887105 5.707589 4.225505 3.782078 1.569245 4.652094 1.684071 2.344500 4.082639 4.568513 2.405573 3.493696 0.991064 0.000000 4.393914 5.273139 4.523298 1.606577 5.267210 3.179602 2.816668 1.867375 2.611264 3.076480 3.379749 3.126860 4.407010 3.760432 0.000000 5.163694 6.001242 5.393597 2.183562 6.126969 3.817084 3.451442 2.481472 3.153788 3.647693 3.842103 3.787445 5.297808 4.600284 0.964925 0.000000 2.775221 3.357064 3.223896 3.372325 5.974729 0.979079 4.215596 3.549507 4.047983 3.810200 4.697031 4.587364 5.119082 4.681004 2.613130 3.108798 0.000000 3.305770 3.692586 3.733314 4.272761 6.442262 1.570420 4.615427 4.020731 4.991277 4.770621 4.938320 5.498796 5.658001 5.169468 3.308736 3.691867 0.961737 0.000000 2.713266 3.358628 3.169176 2.952979 6.285259 3.274903 5.774548 5.203502 2.512130 1.486498 6.653003 3.061801 5.361274 5.472908 4.022923 4.581974 3.783416 4.672419 0.000000 1.757819 2.380077 2.298133 3.331396 6.026198 2.635390 5.656150 5.151507 3.071137 2.130671 6.509248 3.490439 5.121813 5.261277 4.134193 4.793817 3.337421 4.146875 0.983321 0.000000 3.307746 3.770293 3.775294 3.780986 6.978487 4.104322 6.683690 6.133053 3.196088 2.189715 7.577947 3.679954 6.087334 6.290359 4.939107 5.444521 4.661867 5.515665 0.961871 1.590327 0.000000 2.659778 3.137130 1.670764 4.662123 3.367179 3.625098 4.521001 4.668791 4.610696 4.332756 5.265874 4.234890 2.812696 3.321563 5.027711 5.982467 4.320710 4.783264 4.279579 3.607941 4.867147 0.000000 3.310961 3.938446 2.386614 4.337715 2.416155 3.925025 3.756757 4.034383 4.332972 4.276255 4.509594 3.817187 1.839290 2.403794 4.677303 5.641429 4.447454 4.946348 4.553159 4.035194 5.215810 0.977280 0.000000 3.324567 3.611318 2.353686 5.521303 3.606481 4.496298 5.297517 5.535735 5.371911 5.063490 6.015035 4.908232 3.263247 3.937323 5.969672 6.927434 5.238148 5.659605 4.921679 4.248470 5.382249 0.961837 1.561680 0.000000 5.028769 5.910341 4.556166 3.034562 3.359367 5.347394 3.917050 3.945982 2.516427 3.025585 4.825274 1.487502 2.715337 3.056084 4.216107 4.952337 5.574736 6.414881 4.145841 4.405114 4.658692 4.028784 3.425398 4.495589 0.000000 5.984289 6.859234 5.505936 3.690044 3.727419 6.280490 4.409851 4.506575 3.146667 3.756782 5.245515 2.156027 3.275411 3.607913 4.870623 5.513829 6.458912 7.298108 4.936247 5.284247 5.368099 4.890523 4.236958 5.274930 0.962599 0.000000 4.904599 5.768003 4.288906 3.360922 2.378156 5.190213 3.355155 3.587313 3.082960 3.555244 4.238222 2.124601 1.753971 2.207755 4.235917 5.055068 5.422492 6.175771 4.570760 4.633444 5.173981 3.480089 2.723326 3.930867 0.984312 1.583482 0.000000 3.711655 4.519613 3.951941 2.142218 5.468028 2.277113 3.199971 2.330545 3.048279 3.205265 3.729068 3.610177 4.588835 3.996029 1.000558 1.583375 1.619909 2.326235 3.796498 3.710408 4.736502 4.680773 4.493912 5.641440 4.691153 5.459708 4.631975 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:-2.331,1.1987,-.8655;-3.0532,1.681,-1.2839;-1.5002,1.7157,-1.0332;-.0538,-1.4825,1.2751;3.2383,1.6148,-.9531;-2.1028,-.5052,-1.4325;2.3417,-1.4106,-1.2016;1.5862,-1.9217,-.8586;-.1172,-.8134,2.0262;-1.0101,-.3051,1.9623;2.8036,-1.9581,-1.8432;.6858,-.1686,2.025;2.4323,1.1898,-.6383;2.4625,.2508,-.9538;-.0031,-2.4308,-.0207;-.1492,-3.3648,.1727;-1.8573,-1.4424,-1.5742;-2.0856,-1.6763,-2.4786;-2.313,.3671,1.7171;-2.4553,.7848,.8384;-2.8407,.8212,2.3809;-.0121,2.4493,-1.2298;.8636,2.0411,-1.0825;.1232,3.3991,-1.2986;1.8004,.8153,1.9758;2.5224,.7961,2.6122;2.1647,1.0353,1.0883;-.7247,-2.1404,-.65; 0.7157148 0.5856088 0.5499892 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= 2.83D-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 -688.663049463431 -688.663049463 1 6.864507075419e+02 -2.831287172822e+03 8.485020235429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1193.300S Tue Aug 1 12:27:34 2023 -19.31262 -19.28331 -19.27323 -19.27230 -19.27110 -19.27098 -19.25849 -19.25810 -19.25406 -1.21923 -1.17269 -1.16872 -1.16685 -1.15623 -1.15321 -1.14361 -1.14314 -1.13685 -0.72610 -0.72229 -0.69783 -0.69451 -0.69284 -0.68318 -0.68226 -0.67477 -0.67340 -0.66948 -0.58923 -0.57617 -0.56350 -0.55722 -0.53839 -0.52541 -0.52053 -0.52008 -0.50670 -0.48332 -0.47561 -0.47304 -0.46800 -0.46671 -0.45439 -0.45182 -0.44802 -0.13299 -0.10164 -0.09812 -0.08398 -0.06891 -0.06295 -0.05690 -0.04811 -0.02564 -0.01564 -0.00548 -0.00297 -0.00146 0.00898 0.01383 0.01554 0.01957 0.03102 0.03500 0.04520 0.04739 0.05720 0.06372 0.07182 0.08235 0.08443 0.08969 0.09276 0.09548 0.10523 0.11205 0.12009 0.12431 0.13202 0.13624 0.14425 0.15025 0.15343 0.15943 0.16222 0.17161 0.17702 0.18191 0.18265 0.19737 0.20073 0.20717 0.21748 0.22536 0.23594 0.26436 0.26877 0.32580 0.32905 0.33352 0.37347 0.38449 0.38901 0.39383 0.40008 0.40520 0.42104 0.42416 0.43918 0.44846 0.45461 0.46687 0.47066 0.48411 0.49100 0.49155 0.51060 0.52176 0.53091 0.77200 0.79131 0.79985 0.82564 0.84586 0.85149 0.86638 0.87057 0.87652 0.88913 0.89342 0.90363 0.90940 0.91848 0.92278 0.92677 0.93640 0.93923 0.94499 0.95618 0.96257 0.96489 0.97711 0.97866 0.98894 1.00389 1.01832 1.06943 1.10241 1.12262 1.13079 1.13943 1.14879 1.14986 1.15953 1.17120 1.17278 1.17631 1.20766 1.21467 1.22988 1.24160 1.26086 1.27195 1.29051 1.30276 1.31982 1.32483 1.34471 1.36213 1.37340 1.38603 1.39121 1.41345 1.42402 1.43163 1.45102 1.46118 1.47222 1.48207 1.50011 1.51735 1.52997 1.55029 1.57313 1.58507 1.60489 1.62658 1.67303 1.70667 1.73448 1.78249 1.78993 1.87894 1.88645 1.88855 1.89814 1.90102 1.90899 1.91668 1.92520 1.98699 2.10046 2.12900 2.14382 2.15141 2.16957 2.17996 2.19518 2.23476 2.24343 2.26382 2.26932 2.31906 2.33174 2.34040 2.35237 2.36607 2.44089 2.44656 2.45664 2.52588 2.53578 2.55159 2.56008 2.57860 2.59760 2.62489 2.64595 2.66025 2.69233 2.71238 2.94355 2.95091 2.95696 2.96611 2.97796 2.98429 2.98705 2.99330 2.99396 3.01440 3.01796 3.02065 3.02637 3.02867 3.03696 3.06871 3.11742 3.14135 3.15234 3.16168 3.16698 3.18478 3.18808 3.18989 3.20407 3.21503 3.52096 3.56724 3.57396 3.58606 3.58948 3.59732 3.60885 3.61737 3.63361 3.69499 3.70847 3.74982 3.75530 3.75733 3.77514 3.78308 3.78612 3.79478 3.80151 4.81199 4.81828 4.82856 4.83297 4.83921 4.88189 4.90052 4.90506 4.94129 5.18505 5.23463 5.24582 5.25291 5.27533 5.31393 5.34823 5.36618 5.52193 5.52524 5.53067 5.53862 5.54460 5.55658 5.56459 5.56826 5.63616 5.70782 49.71691 49.74527 49.75176 49.76621 49.77428 49.77614 49.78473 49.79091 49.80534 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 -0.745102 0.312295 0.464214 0.453637 0.311201 0.391882 -0.697330 0.383409 -0.654265 0.507321 0.325399 0.514399 -0.726323 0.432957 -0.767516 0.316768 -0.699529 0.317154 -0.697040 0.401068 0.333598 -0.707820 0.408491 0.302275 -0.680422 0.317477 0.401141 0.480660 1.00000 0.8089 0.7153 -1.2229 1.6314 -22.2289 -28.2593 -38.1517 -3.0356 0.8141 3.1265 7.3177 1.2873 -8.6051 -3.0356 0.8141 3.1265 19.1000 -9.3126 5.3562 5.7075 43.9226 -12.2379 -4.7855 -2.1440 -32.0398 0.6295 -839.8115 -506.9351 -617.9234 -41.8262 -21.7523 -7.3025 -50.3435 35.3799 85.4039 -243.2821 -120.6808 -217.0892 42.7720 -18.9920 -13.0214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF133 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6630495 RMSD=1.661e-09 Dipole=0.1021608,-0.3382327,-0.535859 Quadrupole=4.7340018,-4.4088862,-0.3251156,2.1933536,-1.5978977,-4.2713598 PG=C01 [X(H19O9)] 0 -2.0432007429 -1.7155582738 0.6581250815 0 -2.7197759692 -2.3948876911 0.757826843 0 -1.9069379686 -1.5814190775 -0.3161009713 0 0.7529973284 1.2372808856 1.3050822308 0 0.9179886271 0.275521341 -3.6390241265 0 -0.4530539547 -2.0810011981 1.4421896702 0 2.7736531302 -0.1599685819 -1.1120697735 0 2.6291026254 -0.1038053022 -0.1499395547 0 -0.0001249398 1.8799155389 1.1165361146 0 -0.8930199599 1.4636030202 1.4150197367 0 3.6370451966 -0.5569741396 -1.2597399423 0 -0.0232609944 2.1522218803 0.123563813 0 0.6858267545 0.2829215107 -2.7033859082 0 1.5070669991 0.042772212 -2.2032855894 0 1.8607574547 0.0976600775 1.5400739244 0 2.4363825486 0.2622699734 2.2968037068 0 0.445237978 -2.0794354908 1.8316314463 0 0.7372263778 -2.992427677 1.909901155 0 -2.1014328406 0.718443549 1.8556454451 0 -2.2641884016 -0.1666394636 1.4593385515 0 -2.9378744254 1.115308756 2.1165265807 0 -1.5440989458 -1.2367771985 -1.9101592312 0 -0.7605551691 -0.7540009108 -2.2388885421 0 -2.1721049917 -1.2907861596 -2.6366731868 0 -0.1101907096 2.4823234585 -1.3242411281 0 0.1529300523 3.3433068888 -1.664933869 0 0.1766195804 1.787733775 -1.9599726971 0 1.3886550594 -0.7684354384 1.7077464701 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:-2.0432,-1.7156,.6581;-2.7198,-2.3949,.7578;-1.9069,-1.5814,-.3161;.753,1.2373,1.3051;.918,.2755,-3.639;-.4531,-2.081,1.4422;2.7737,-.16,-1.1121;2.6291,-.1038,-.1499;-.0001,1.8799,1.1165;-.893,1.4636,1.415;3.637,-.557,-1.2597;-.0233,2.1522,.1236;.6858,.2829,-2.7034;1.5071,.0428,-2.2033;1.8608,.0977,1.5401;2.4364,.2623,2.2968;.4452,-2.0794,1.8316;.7372,-2.9924,1.9099;-2.1014,.7184,1.8556;-2.2642,-.1666,1.4593;-2.9379,1.1153,2.1165;-1.5441,-1.2368,-1.9102;-.7606,-.754,-2.2389;-2.1721,-1.2908,-2.6367;-.1102,2.4823,-1.3242;.1529,3.3433,-1.6649;.1766,1.7877,-1.96;1.3887,-.7684,1.7077; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF133 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 45 607.6948978420 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) -0.0235055684 0.000000 0.963941 0.000000 0.992813 1.573454 0.000000 4.117832 5.054927 4.201019 0.000000 5.585565 6.300533 4.740280 5.039483 0.000000 1.810213 2.388494 2.335583 3.533321 5.766428 0.000000 5.362418 6.218452 4.956009 3.446445 3.165224 4.541613 0.000000 5.008107 5.889278 4.773533 2.726788 3.904550 3.992977 0.974548 0.000000 4.160737 5.079283 4.203477 1.007830 5.102192 4.000007 4.101421 3.528732 0.000000 3.464516 4.319362 3.646501 1.665137 5.498604 3.571908 4.739901 4.160675 1.029403 0.000000 6.106203 6.917924 5.716266 4.256219 3.707737 5.133419 0.961699 1.566195 4.981378 5.635474 0.000000 4.396093 5.324443 4.204952 1.683948 4.308715 4.454624 3.833503 3.492778 1.029893 1.702508 4.759319 0.000000 4.768781 5.545159 3.987145 4.121059 0.964040 4.906218 2.662228 3.232022 4.196752 4.565964 3.391051 3.462475 0.000000 4.887105 5.707589 4.225505 3.782078 1.569245 4.652094 1.684071 2.344500 4.082639 4.568513 2.405573 3.493696 0.991064 0.000000 4.393914 5.273139 4.523298 1.606577 5.267210 3.179602 2.816668 1.867375 2.611264 3.076480 3.379749 3.126860 4.407010 3.760432 0.000000 5.163694 6.001242 5.393597 2.183562 6.126969 3.817084 3.451442 2.481472 3.153788 3.647693 3.842103 3.787445 5.297808 4.600284 0.964925 0.000000 2.775221 3.357064 3.223896 3.372325 5.974729 0.979079 4.215596 3.549507 4.047983 3.810200 4.697031 4.587364 5.119082 4.681004 2.613130 3.108798 0.000000 3.305770 3.692586 3.733314 4.272761 6.442262 1.570420 4.615427 4.020731 4.991277 4.770621 4.938320 5.498796 5.658001 5.169468 3.308736 3.691867 0.961737 0.000000 2.713266 3.358628 3.169176 2.952979 6.285259 3.274903 5.774548 5.203502 2.512130 1.486498 6.653003 3.061801 5.361274 5.472908 4.022923 4.581974 3.783416 4.672419 0.000000 1.757819 2.380077 2.298133 3.331396 6.026198 2.635390 5.656150 5.151507 3.071137 2.130671 6.509248 3.490439 5.121813 5.261277 4.134193 4.793817 3.337421 4.146875 0.983321 0.000000 3.307746 3.770293 3.775294 3.780986 6.978487 4.104322 6.683690 6.133053 3.196088 2.189715 7.577947 3.679954 6.087334 6.290359 4.939107 5.444521 4.661867 5.515665 0.961871 1.590327 0.000000 2.659778 3.137130 1.670764 4.662123 3.367179 3.625098 4.521001 4.668791 4.610696 4.332756 5.265874 4.234890 2.812696 3.321563 5.027711 5.982467 4.320710 4.783264 4.279579 3.607941 4.867147 0.000000 3.310961 3.938446 2.386614 4.337715 2.416155 3.925025 3.756757 4.034383 4.332972 4.276255 4.509594 3.817187 1.839290 2.403794 4.677303 5.641429 4.447454 4.946348 4.553159 4.035194 5.215810 0.977280 0.000000 3.324567 3.611318 2.353686 5.521303 3.606481 4.496298 5.297517 5.535735 5.371911 5.063490 6.015035 4.908232 3.263247 3.937323 5.969672 6.927434 5.238148 5.659605 4.921679 4.248470 5.382249 0.961837 1.561680 0.000000 5.028769 5.910341 4.556166 3.034562 3.359367 5.347394 3.917050 3.945982 2.516427 3.025585 4.825274 1.487502 2.715337 3.056084 4.216107 4.952337 5.574736 6.414881 4.145841 4.405114 4.658692 4.028784 3.425398 4.495589 0.000000 5.984289 6.859234 5.505936 3.690044 3.727419 6.280490 4.409851 4.506575 3.146667 3.756782 5.245515 2.156027 3.275411 3.607913 4.870623 5.513829 6.458912 7.298108 4.936247 5.284247 5.368099 4.890523 4.236958 5.274930 0.962599 0.000000 4.904599 5.768003 4.288906 3.360922 2.378156 5.190213 3.355155 3.587313 3.082960 3.555244 4.238222 2.124601 1.753971 2.207755 4.235917 5.055068 5.422492 6.175771 4.570760 4.633444 5.173981 3.480089 2.723326 3.930867 0.984312 1.583482 0.000000 3.711655 4.519613 3.951941 2.142218 5.468028 2.277113 3.199971 2.330545 3.048279 3.205265 3.729068 3.610177 4.588835 3.996029 1.000558 1.583375 1.619909 2.326235 3.796498 3.710408 4.736502 4.680773 4.493912 5.641440 4.691153 5.459708 4.631975 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:-2.331,1.1987,-.8655;-3.0532,1.681,-1.2839;-1.5002,1.7157,-1.0332;-.0538,-1.4825,1.2751;3.2383,1.6148,-.9531;-2.1028,-.5052,-1.4325;2.3417,-1.4106,-1.2016;1.5862,-1.9217,-.8586;-.1172,-.8134,2.0262;-1.0101,-.3051,1.9623;2.8036,-1.9581,-1.8432;.6858,-.1686,2.025;2.4323,1.1898,-.6383;2.4625,.2508,-.9538;-.0031,-2.4308,-.0207;-.1492,-3.3648,.1727;-1.8573,-1.4424,-1.5742;-2.0856,-1.6763,-2.4786;-2.313,.3671,1.7171;-2.4553,.7848,.8384;-2.8407,.8212,2.3809;-.0121,2.4493,-1.2298;.8636,2.0411,-1.0825;.1232,3.3991,-1.2986;1.8004,.8153,1.9758;2.5224,.7961,2.6122;2.1647,1.0353,1.0883;-.7247,-2.1404,-.65; 0.7157148 0.5856088 0.5499892 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= 1.90D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.671231647608 -688.689177361540 -0.017945713932 -688.689245975499 -0.000068613959 -688.689280363557 -0.000034388058 -688.689290829622 -0.000010466066 -688.689290915955 -0.000000086332 -688.689290977459 -0.000000061505 -688.689290977739 -0.000000000280 -688.689290977890 -0.000000000151 -688.689290978 9 6.863828317059e+02 -2.831292773424e+03 8.485492584664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1234.700S Tue Aug 1 12:30:09 2023 -19.31303 -19.28293 -19.27348 -19.27163 -19.27151 -19.27065 -19.25851 -19.25784 -19.25401 -1.21883 -1.17176 -1.16774 -1.16608 -1.15529 -1.15255 -1.14256 -1.14199 -1.13571 -0.72556 -0.72180 -0.69676 -0.69346 -0.69214 -0.68216 -0.68117 -0.67369 -0.67229 -0.66835 -0.58939 -0.57599 -0.56332 -0.55727 -0.53866 -0.52603 -0.52107 -0.52009 -0.50679 -0.48332 -0.47598 -0.47347 -0.46854 -0.46777 -0.45535 -0.45252 -0.44885 -0.13401 -0.10271 -0.09925 -0.08552 -0.07031 -0.06410 -0.05776 -0.04864 -0.02673 -0.01706 -0.00636 -0.00366 -0.00242 0.00857 0.01284 0.01477 0.01829 0.02998 0.03421 0.04278 0.04529 0.05501 0.05923 0.06859 0.07895 0.08206 0.08575 0.08807 0.08964 0.10148 0.10950 0.11642 0.12063 0.12800 0.13384 0.13957 0.14745 0.14969 0.15519 0.15769 0.16703 0.17278 0.17684 0.17933 0.18850 0.19487 0.19853 0.20979 0.21449 0.22875 0.25338 0.25857 0.31241 0.32006 0.32235 0.34277 0.36025 0.36215 0.36496 0.36996 0.37817 0.38326 0.39253 0.40059 0.40590 0.40821 0.42279 0.43017 0.43863 0.44273 0.45233 0.45514 0.46208 0.47212 0.47912 0.48480 0.49429 0.50867 0.51115 0.52575 0.53823 0.54338 0.54631 0.56043 0.56323 0.59221 0.60844 0.64026 0.65018 0.65325 0.67325 0.67783 0.69017 0.69183 0.70058 0.70758 0.71280 0.71841 0.72496 0.73721 0.74418 0.75297 0.75580 0.76740 0.77100 0.77992 0.78648 0.78884 0.79401 0.80313 0.80758 0.82004 0.82184 0.83434 0.83924 0.84443 0.86190 0.86379 0.86730 0.88152 0.89205 0.89618 0.90333 0.90670 0.91770 0.92852 0.95424 0.95716 0.96008 0.96904 0.97458 0.98494 0.99598 1.00145 1.00486 1.01873 1.02295 1.03005 1.03367 1.04300 1.04903 1.05420 1.06016 1.06771 1.08713 1.09274 1.09993 1.11699 1.12455 1.12713 1.14358 1.14859 1.15575 1.16197 1.17080 1.17297 1.19370 1.20073 1.20398 1.21536 1.22060 1.23563 1.24941 1.26348 1.27508 1.28215 1.32425 1.33122 1.33494 1.36237 1.37939 1.38143 1.39479 1.39719 1.41314 1.41589 1.42852 1.44890 1.45757 1.46654 1.49478 1.50281 1.51370 1.53251 1.54188 1.55869 1.57380 1.58630 1.59899 1.61805 1.62762 1.63812 1.64801 1.66058 1.69549 1.73187 1.75783 1.78543 1.80740 1.86518 1.88516 1.98101 2.00479 2.02361 2.04809 2.06898 2.10350 2.12294 2.14640 2.17465 2.19020 2.21808 2.59702 2.60706 2.61477 2.61631 2.62023 2.63681 2.64680 2.65829 2.68312 2.69818 2.70810 2.72599 2.73321 2.74725 2.77610 2.79577 2.85064 2.85974 2.86268 2.94587 2.96618 2.98545 2.99160 3.00561 3.02013 3.02858 3.04996 3.06312 3.08635 3.10354 3.11179 3.12748 3.14246 3.14683 3.16685 3.17442 3.18121 3.18483 3.19928 3.20838 3.22728 3.23451 3.23879 3.25207 3.25770 3.26519 3.27103 3.28497 3.28864 3.30038 3.30618 3.32157 3.33048 3.35127 3.35393 3.37200 3.38263 3.39776 3.40276 3.42371 3.44620 3.45203 3.47194 3.47550 3.62943 3.64908 3.66391 3.67407 3.69320 3.71735 3.74377 3.75823 3.78371 3.83505 3.84324 3.85097 3.85582 3.86923 3.87923 3.88568 3.89277 3.93033 3.95602 3.96407 3.97666 3.99838 4.00196 4.01334 4.04546 4.06634 4.08219 4.09353 4.15970 4.16928 4.19437 4.21005 4.22400 4.23454 4.24369 4.28161 4.29381 4.29655 4.48632 4.50617 4.51337 4.51555 4.52374 4.53198 4.53386 4.54345 4.56204 4.68516 4.69570 4.70554 4.72549 4.74283 4.75945 4.76500 4.78393 4.79020 4.79673 4.90257 4.90560 4.91132 4.93275 4.95882 4.98331 4.98982 4.99160 5.03113 5.05370 5.06288 5.06852 5.08001 5.08913 5.09586 5.10089 5.10886 5.11277 5.12630 5.13703 5.14773 5.16595 5.16865 5.17811 5.18587 5.21450 5.21566 5.23941 5.24508 5.26828 5.27006 5.29953 5.30973 5.32046 5.32494 5.32999 5.33170 5.33493 5.33945 5.34637 5.36002 5.37519 5.38983 5.41937 5.42480 5.43239 5.44228 5.44603 5.45422 5.45487 5.45922 5.46618 5.47462 5.49355 5.53015 5.56430 5.56864 5.58494 5.60103 5.63204 5.64027 5.66575 5.67369 5.68099 5.68526 5.69083 5.70901 5.72238 5.75663 5.77447 5.80315 6.55213 6.62385 6.75969 6.80167 6.80648 6.84578 6.85123 6.86218 6.87069 6.88069 6.88421 6.89282 6.90660 6.90913 6.92231 6.95027 6.97114 6.98260 6.99466 14.21381 14.21656 14.22107 14.22348 14.22491 14.22868 14.23533 14.23847 14.25081 14.25419 14.26074 14.26168 14.26622 14.27193 14.27473 14.30316 14.30570 14.31210 14.31704 14.32573 14.33076 14.33761 14.36052 14.38601 14.40246 14.40526 14.40948 14.52606 14.53045 14.53423 14.54718 14.56424 14.56612 14.57184 14.57404 14.69643 14.74289 14.87389 14.90075 14.90493 14.91252 14.91584 14.95147 14.96195 14.97282 49.83077 49.86461 49.86552 49.88781 49.89168 49.91358 49.92551 49.92991 49.94416 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 -0.735723 0.267907 0.494540 0.530717 0.267634 0.399116 -0.627499 0.379936 -0.781381 0.559090 0.253801 0.582760 -0.717464 0.463072 -0.791265 0.279421 -0.640683 0.248200 -0.633153 0.404825 0.254976 -0.644455 0.404221 0.239571 -0.651393 0.254135 0.417622 0.521471 1.00000 0.7250 0.6368 -1.0247 1.4075 -22.3959 -28.4488 -37.8602 -2.7873 0.7606 2.8976 7.1724 1.1195 -8.2919 -2.7873 0.7606 2.8976 18.2443 -9.5940 7.0831 5.3252 42.5818 -11.8422 -4.8192 -2.1316 -31.0555 0.8322 -840.8732 -510.7491 -613.7649 -40.3757 -22.6601 -6.1221 -50.3717 34.6322 83.1612 -243.9213 -122.7658 -216.4584 41.6492 -17.6070 -12.2829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF133 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.689291 RMSD=4.187e-09 Dipole=0.0852044,-0.2770943,-0.4718269 Quadrupole=4.4183351,-4.2447261,-0.173609,2.1500567,-1.6081072,-4.1022011 PG=C01 [X(H19O9)] 0 -2.0432007429 -1.7155582738 0.6581250815 0 -2.7197759692 -2.3948876911 0.757826843 0 -1.9069379686 -1.5814190775 -0.3161009713 0 0.7529973284 1.2372808856 1.3050822308 0 0.9179886271 0.275521341 -3.6390241265 0 -0.4530539547 -2.0810011981 1.4421896702 0 2.7736531302 -0.1599685819 -1.1120697735 0 2.6291026254 -0.1038053022 -0.1499395547 0 -0.0001249398 1.8799155389 1.1165361146 0 -0.8930199599 1.4636030202 1.4150197367 0 3.6370451966 -0.5569741396 -1.2597399423 0 -0.0232609944 2.1522218803 0.123563813 0 0.6858267545 0.2829215107 -2.7033859082 0 1.5070669991 0.042772212 -2.2032855894 0 1.8607574547 0.0976600775 1.5400739244 0 2.4363825486 0.2622699734 2.2968037068 0 0.445237978 -2.0794354908 1.8316314463 0 0.7372263778 -2.992427677 1.909901155 0 -2.1014328406 0.718443549 1.8556454451 0 -2.2641884016 -0.1666394636 1.4593385515 0 -2.9378744254 1.115308756 2.1165265807 0 -1.5440989458 -1.2367771985 -1.9101592312 0 -0.7605551691 -0.7540009108 -2.2388885421 0 -2.1721049917 -1.2907861596 -2.6366731868 0 -0.1101907096 2.4823234585 -1.3242411281 0 0.1529300523 3.3433068888 -1.664933869 0 0.1766195804 1.787733775 -1.9599726971 0 1.3886550594 -0.7684354384 1.7077464701