Gaussian 16 GINC-CIBELES2-004 LAMSABHI Optimization basicity/ CONF172 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6755,-5.1832,1.1182;-2.0071,-5.7958,.4533;-1.1702,-5.7379,1.7213;-.0518,-2.2257,.5677;.9288,-3.9021,.0625;-1.9239,2.8302,-.6243;1.0553,2.81,1.07;1.001,3.1463,1.97;-.1233,-1.3171,1.0523;-1.0358,-.8912,.8404;.1346,2.7082,.7655;.6145,-.6841,.6932;.0514,-3.5464,-.117;-.5753,-4.1673,.3306;1.9332,3.753,-1.4656;2.8728,3.5612,-1.5453;-1.3301,2.1457,-.2985;-.7589,1.9032,-1.0611;-2.3378,-.2083,.5079;-2.8013,-.0581,1.3393;-2.0583,.6881,.2023;.5877,1.4729,-2.1165;1.1082,2.3043,-2.037;.4629,1.3163,-3.0577;1.6594,.2341,.1804;1.5582,1.0823,.6587;1.383,.4623,-.7272;1.7358,3.6071,-.5241; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228885/Gau-28491.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228885/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF172 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9629 0.9627 1.692 1.0322 1.4912 0.9636 0.9629 0.9624 0.9751 1.8459 1.9077 1.0291 1.0363 1.5074 1.8957 1.4825 0.9893 0.9623 1.7623 0.973 0.9832 1.7046 1.7642 0.9636 0.9874 0.9841 0.9622 1.8932 0.979 0.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 10 10 20 18 18 18 23 23 24 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 15 104.2863 106.5228 107.2329 105.9757 123.4269 130.9651 95.1587 96.8653 96.1841 109.212 109.0081 107.8803 159.3585 107.7238 107.7154 105.1189 105.4482 104.3698 95.4783 117.0921 105.7275 116.3486 93.4142 114.7669 105.3796 107.2102 103.5935 105.1692 98.586 121.7223 90.6788 106.5688 99.759 133.2671 107.1443 105.4821 102.8635 161.4326 157.8748 160.6597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 1 17 17 15 9 9 9 1 17 17 15 4 10 12 14 18 21 23 4 10 12 14 18 21 23 13 19 25 13 22 19 22 13 19 25 13 22 19 22 24 1 6 19 1 12 6 24 1 6 19 1 12 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.6585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.5875 179.3941 178.0769 178.4601 171.1511 171.0079 179.9142 180.9086 179.7997 179.5086 194.5505 180.1866 191.6749 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 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 16 16 28 28 28 16 23 6 6 11 11 18 18 6 6 6 11 11 11 21 21 21 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 18 24 27 18 24 27 7 7 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 25 25 25 7 7 22 22 147.5261 -97.9349 -100.9109 13.6281 177.2747 -69.9395 59.4016 172.1874 -165.0177 -38.0632 58.818 156.3165 43.3178 -54.181 -168.9396 -50.7979 45.1797 121.7743 -127.6363 -120.2829 -9.6935 179.7964 70.8148 61.3476 -47.6339 -126.68 -17.0752 91.5952 150.9242 -82.3374 60.134 45.7669 172.5054 -45.0233 -108.1617 -0.6559 177.6533 -71.3543 -39.1433 71.8492 60.4139 171.4063 71.6434 -44.5835 171.0825 -45.4437 -161.6707 53.9953 -159.6741 84.0989 -60.2351 -38.6254 60.2064 -175.7887 -95.8911 15.0242 96.5025 -15.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 579.2890863173 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= 2.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 37 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00082 0.00171 0.00200 0.00211 0.00431 0.00543 0.00755 0.00780 0.00843 0.01093 0.01185 0.01352 0.01454 0.01819 0.01988 0.02110 0.02186 0.02309 0.02417 0.02702 0.02986 0.03102 0.03470 0.03610 0.03887 0.04241 0.04300 0.04372 0.04502 0.05126 0.05158 0.05360 0.05425 0.05894 0.05976 0.06435 0.06656 0.06825 0.07273 0.07497 0.08045 0.08206 0.08341 0.08545 0.08809 0.09127 0.10284 0.10476 0.10698 0.11393 0.11803 0.11983 0.15017 0.15417 0.16112 0.16306 0.17414 0.18808 0.36932 0.40533 0.42044 0.45710 0.46940 0.47517 0.48460 0.48810 0.49240 0.49542 0.51310 0.54735 0.54767 0.54843 0.54901 0.54959 0.54983 0.55024 0.56041 -2.19749255e-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 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 1.82580 1.82583 3.30560 1.93239 2.91718 1.82524 1.82449 1.82327 1.85332 3.48642 3.47428 1.93032 1.95328 2.93307 3.46997 2.85089 1.86452 1.82422 3.39432 1.85134 1.85797 3.29791 3.39722 1.82549 1.86508 1.86073 1.82322 3.48821 1.85234 1.85213 1.82769 1.93012 1.93940 1.86150 2.27098 2.20932 1.68629 1.75941 1.56541 1.90288 1.90986 1.86769 2.77732 1.93919 1.91871 1.84590 1.91481 1.83403 1.65408 2.07451 1.85131 2.03866 1.67104 1.84693 1.94704 1.93416 1.82415 1.84468 1.77259 2.21731 1.55451 1.86526 1.68692 2.26021 1.86557 1.86321 1.79801 2.80094 2.80173 2.86967 3.14780 3.19849 3.11342 3.06590 3.13776 3.01186 2.94804 3.16552 3.18996 3.12320 3.15802 3.42091 3.14924 3.39163 2.41164 -1.76815 -1.83362 0.26978 3.01994 -1.22477 0.98368 3.02216 -2.97041 -0.60756 0.97987 2.73927 0.67343 -1.08663 -2.74468 -0.64441 1.04294 2.29255 -2.01941 -1.94417 0.02705 2.99343 1.08437 0.93507 -0.97398 -2.27535 -0.32217 1.67363 2.59360 -1.32342 1.04014 0.74955 3.11571 -0.80391 -2.14138 -0.18834 3.00514 -1.25683 -0.90934 1.11187 0.86387 2.88508 1.35617 -0.78155 3.03091 -0.73290 -2.87062 0.94185 -2.57166 1.57380 -0.89692 -0.83778 0.93429 2.99986 -1.67576 0.28419 1.86600 -0.09568 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00025 0.00044 -0.00193 -0.00001 0.00002 0.00001 0.00003 0.00037 -0.00021 0.00016 -0.00067 -0.00037 -0.00016 0.00240 -0.00005 -0.00002 0.00056 -0.00006 -0.00014 0.00012 0.00296 -0.00001 -0.00001 -0.00006 -0.00000 0.00294 -0.00006 -0.00026 -0.00002 0.00236 -0.00121 0.00003 -0.00198 0.00302 -0.00173 0.00071 -0.00056 -0.00029 0.00003 -0.00003 -0.00209 0.00053 0.00046 0.00020 -0.00125 -0.00005 0.00066 -0.00247 0.00008 -0.00319 0.00155 0.00266 0.00256 -0.00082 -0.00170 0.00015 -0.00055 -0.00279 -0.00228 -0.00018 -0.00099 0.00614 0.00046 -0.00082 0.00042 0.00320 -0.00145 0.00066 -0.00038 -0.00029 -0.00012 -0.00000 0.00020 0.00002 0.00116 0.00049 0.00022 0.00022 -0.00007 0.00018 0.00052 -0.00042 -0.00178 -0.00079 -0.00104 -0.00005 0.00281 0.00378 0.00320 0.00416 0.00940 0.00622 0.00539 0.00700 0.00987 0.00925 -0.00602 -0.00329 -0.00516 0.00393 0.00287 0.00377 0.00270 -0.00546 -0.00577 -0.00499 -0.00531 -0.00887 -0.00861 -0.00468 -0.00353 -0.00749 -0.00117 -0.00373 -0.00769 -0.00137 0.00554 0.00443 -0.00053 -0.00210 -0.00409 -0.00566 -0.00030 -0.00188 0.00226 0.00521 0.00095 0.00414 0.00708 0.00283 0.00053 0.00347 -0.00079 0.00087 0.00004 0.00236 -0.00832 -0.00887 0.00151 0.00113 0.00000 -0.00000 -0.00043 -0.00047 0.00196 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00021 -0.00016 0.00068 0.00039 0.00017 -0.00247 0.00005 0.00002 -0.00063 0.00006 0.00012 -0.00025 -0.00267 0.00001 0.00002 0.00007 0.00001 -0.00319 0.00004 0.00029 0.00001 -0.00224 0.00129 -0.00005 0.00207 -0.00321 0.00171 -0.00072 0.00071 0.00035 0.00009 0.00005 0.00218 -0.00049 -0.00038 -0.00018 0.00175 0.00008 -0.00073 0.00252 -0.00007 0.00311 -0.00154 -0.00271 -0.00249 0.00083 0.00173 -0.00009 0.00062 0.00298 0.00241 0.00016 0.00103 -0.00652 -0.00041 0.00093 -0.00050 -0.00343 0.00163 -0.00064 0.00036 0.00033 0.00014 -0.00001 -0.00035 -0.00001 -0.00132 -0.00052 -0.00028 -0.00029 -0.00002 0.00006 -0.00037 0.00029 0.00166 0.00075 0.00105 0.00013 -0.00325 -0.00411 -0.00375 -0.00461 -0.00989 -0.00661 -0.00565 -0.00700 -0.00989 -0.00927 0.00614 0.00326 0.00513 -0.00435 -0.00321 -0.00400 -0.00286 0.00577 0.00610 0.00514 0.00548 0.00910 0.00887 0.00502 0.00380 0.00800 0.00130 0.00395 0.00814 0.00145 -0.00616 -0.00454 0.00057 0.00222 0.00412 0.00577 0.00038 0.00202 -0.00232 -0.00552 -0.00097 -0.00421 -0.00741 -0.00286 -0.00051 -0.00371 0.00085 -0.00055 0.00036 -0.00214 0.00842 0.00909 -0.00194 -0.00163 0.00000 0.00000 -0.00018 -0.00002 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00037 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00007 0.00001 -0.00000 -0.00007 0.00001 -0.00003 -0.00013 0.00029 -0.00000 0.00001 0.00001 0.00000 -0.00025 -0.00002 0.00003 -0.00001 0.00012 0.00008 -0.00001 0.00009 -0.00019 -0.00003 -0.00000 0.00015 0.00006 0.00011 0.00002 0.00009 0.00004 0.00008 0.00002 0.00050 0.00003 -0.00007 0.00004 0.00001 -0.00007 0.00002 -0.00004 0.00007 0.00001 0.00003 0.00005 0.00007 0.00020 0.00013 -0.00001 0.00004 -0.00038 0.00004 0.00012 -0.00007 -0.00022 0.00018 0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00015 0.00001 -0.00016 -0.00003 -0.00006 -0.00007 -0.00009 0.00024 0.00016 -0.00013 -0.00012 -0.00005 0.00001 0.00008 -0.00043 -0.00033 -0.00055 -0.00045 -0.00049 -0.00040 -0.00025 -0.00000 -0.00001 -0.00003 0.00012 -0.00003 -0.00003 -0.00042 -0.00034 -0.00023 -0.00015 0.00031 0.00033 0.00015 0.00017 0.00023 0.00026 0.00034 0.00027 0.00051 0.00013 0.00022 0.00046 0.00008 -0.00062 -0.00011 0.00004 0.00012 0.00003 0.00011 0.00007 0.00014 -0.00006 -0.00032 -0.00002 -0.00008 -0.00034 -0.00004 0.00002 -0.00024 0.00006 0.00033 0.00041 0.00021 0.00011 0.00022 -0.00043 -0.00049 1.82580 1.82583 3.30542 1.93237 2.91721 1.82524 1.82449 1.82327 1.85332 3.48678 3.47427 1.93031 1.95329 2.93309 3.46998 2.85083 1.86453 1.82422 3.39424 1.85134 1.85795 3.29777 3.39751 1.82549 1.86508 1.86073 1.82322 3.48796 1.85232 1.85216 1.82768 1.93024 1.93947 1.86148 2.27108 2.20912 1.68626 1.75941 1.56557 1.90294 1.90998 1.86771 2.77741 1.93923 1.91879 1.84592 1.91531 1.83406 1.65401 2.07456 1.85132 2.03858 1.67106 1.84689 1.94711 1.93417 1.82418 1.84474 1.77266 2.21750 1.55464 1.86525 1.68695 2.25983 1.86561 1.86333 1.79794 2.80072 2.80191 2.86970 3.14778 3.19853 3.11344 3.06589 3.13761 3.01187 2.94789 3.16549 3.18990 3.12313 3.15792 3.42115 3.14939 3.39150 2.41152 -1.76820 -1.83362 0.26985 3.01950 -1.22510 0.98313 3.02171 -2.97090 -0.60796 0.97961 2.73927 0.67342 -1.08665 -2.74456 -0.64444 1.04291 2.29213 -2.01976 -1.94440 0.02690 2.99374 1.08470 0.93522 -0.97382 -2.27513 -0.32190 1.67397 2.59387 -1.32291 1.04027 0.74976 3.11617 -0.80384 -2.14200 -0.18844 3.00518 -1.25672 -0.90931 1.11198 0.86394 2.88523 1.35611 -0.78187 3.03089 -0.73297 -2.87095 0.94181 -2.57165 1.57356 -0.89686 -0.83745 0.93470 3.00007 -1.67565 0.28441 1.86557 -0.09617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001630 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093894e-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 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9662 0.9662 1.7493 1.0226 1.5437 0.9659 0.9655 0.9648 0.9807 1.8449 1.8385 1.0215 1.0336 1.5521 1.8362 1.5086 0.9867 0.9653 1.7962 0.9797 0.9832 1.7452 1.7977 0.966 0.987 0.9847 0.9648 1.8459 0.9802 0.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 10 10 20 18 18 18 23 23 24 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 15 104.7191 110.5875 111.1192 106.6559 130.1178 126.5847 96.6172 100.8068 89.6917 109.0269 109.427 107.0106 159.1287 111.1073 109.9342 105.7622 109.7103 105.0821 94.7719 118.8608 106.0722 116.8064 95.7434 105.8213 111.5569 110.8193 104.5161 105.6927 101.562 127.0423 89.067 106.8715 96.6532 129.5007 106.8893 106.7541 103.0186 160.482 160.527 164.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 1 17 17 15 9 9 9 1 17 17 4 10 12 14 18 21 23 4 10 12 14 18 21 13 19 25 13 22 19 22 13 19 25 13 22 19 24 1 6 19 1 12 6 24 1 6 19 1 12 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.2598 178.3859 175.6633 179.7804 172.5668 168.9105 181.3709 182.7715 178.9462 180.941 196.0035 180.438 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 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 16 16 28 28 28 16 23 6 6 11 11 18 18 6 6 6 11 11 11 21 21 21 18 23 24 12 27 12 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 26 26 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 18 24 27 18 24 27 7 7 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 25 25 25 7 7 22 138.1767 -101.3074 -105.0588 15.457 173.0297 -70.1742 56.3608 173.1568 -170.192 -34.8106 56.1422 156.9487 38.5848 -62.2591 -157.2587 -36.9221 59.7559 131.3533 -115.7038 -111.3929 1.55 171.5109 62.13 53.5757 -55.8052 -130.368 -18.4588 95.8919 148.6022 -75.8264 59.5955 42.9459 178.5173 -46.0609 -122.6921 -10.7909 172.1816 -72.0112 -52.1016 63.7056 49.496 165.3032 77.7027 -44.7795 173.6584 -41.9919 -164.4742 53.9637 -147.3454 90.1723 -51.3897 -48.0013 53.5307 171.8793 -96.0139 16.283 106.9141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240127913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6755,-5.1832,1.1182;-2.0071,-5.7958,.4533;-1.1702,-5.7379,1.7213;-.0518,-2.2257,.5677;.9288,-3.9021,.0625;-1.9239,2.8302,-.6243;1.0553,2.81,1.07;1.001,3.1463,1.97;-.1233,-1.3171,1.0523;-1.0358,-.8912,.8404;.1346,2.7082,.7655;.6145,-.6841,.6932;.0514,-3.5464,-.117;-.5753,-4.1673,.3306;1.9332,3.753,-1.4656;2.8728,3.5612,-1.5453;-1.3301,2.1457,-.2985;-.7589,1.9032,-1.0611;-2.3378,-.2083,.5079;-2.8014,-.0581,1.3393;-2.0583,.6881,.2023;.5877,1.4729,-2.1165;1.1082,2.3043,-2.037;.4629,1.3163,-3.0577;1.6594,.2341,.1804;1.5582,1.0823,.6587;1.383,.4623,-.7272;1.7358,3.6071,-.5241; 0.000000 0.962904 0.000000 0.962676 1.520335 0.000000 3.418540 4.072031 3.862274 0.000000 3.088391 3.515383 3.244604 2.006743 0.000000 8.204428 8.693376 8.915281 5.521552 7.343876 0.000000 8.447003 9.155212 8.856894 5.180401 6.788481 3.427333 0.000000 8.790394 9.555623 9.149109 5.650999 7.302356 3.922424 0.962388 0.000000 4.166604 4.895469 4.592071 1.032197 2.961166 4.822162 4.292169 4.693480 0.000000 4.348367 5.014800 4.928005 1.680328 3.678324 4.096627 4.257244 4.661114 1.029078 0.000000 8.104039 8.775038 8.599592 4.941377 6.694822 2.486715 0.975088 1.547110 4.043750 3.785594 0.000000 5.066223 5.749674 5.457376 1.684078 3.294210 4.530908 3.541950 4.056148 1.036295 1.669659 3.426847 0.000000 2.680944 3.102016 3.110404 1.491202 0.963575 6.694729 6.543735 7.074596 2.523358 3.024672 6.317058 3.027513 0.000000 1.692020 2.171825 2.180550 2.024892 1.550630 7.189943 7.203407 7.659137 2.974708 3.347404 6.925737 3.698611 0.989297 0.000000 9.977772 10.506552 10.481693 6.619684 7.870524 4.054161 2.844154 3.611223 6.022916 5.975017 3.050310 5.107628 7.657756 8.500063 0.000000 10.210125 10.740603 10.653178 6.819571 7.878145 4.938666 3.272145 4.004142 6.286644 6.386835 3.683040 5.304105 7.779322 8.668249 0.962297 0.000000 7.472566 8.005618 8.139800 4.636108 6.465946 0.962931 2.829185 3.403149 3.907952 3.256687 1.895734 3.573870 5.860130 6.389013 3.820340 4.606812 0.000000 7.470430 7.945169 8.142351 4.494553 6.149155 1.551522 2.941918 3.718873 3.903960 3.391267 2.186900 3.414335 5.589799 6.230717 3.291282 4.021473 0.983217 0.000000 5.055780 5.597493 5.780338 3.049483 4.951058 3.268899 4.575972 4.953676 2.535746 1.507361 3.832117 2.996101 4.152314 4.337245 6.150494 6.750948 2.684583 3.068133 0.000000 5.251969 5.859716 5.921738 3.585218 5.506367 3.601093 4.813794 5.012392 2.973148 2.014998 4.074496 3.532298 4.735725 4.781045 6.693886 7.322292 3.115028 3.712179 0.963611 0.000000 5.954651 6.488909 6.662574 3.556685 5.478336 2.299978 3.866559 4.304328 2.913397 1.986664 3.034296 3.044305 4.741711 5.078477 5.301713 5.968662 1.704596 2.182052 0.987442 1.549694 0.000000 7.738830 8.134508 8.355516 4.614505 5.809880 3.221302 3.487128 4.435190 4.281452 4.119144 3.168115 3.542248 5.429409 6.257211 2.726343 3.147847 2.726903 1.764185 4.274665 5.076618 3.604776 0.000000 8.588807 9.028718 9.164777 5.352676 6.554333 3.386103 3.148267 4.095925 4.916790 4.804860 2.994113 4.077753 6.247675 7.093762 1.762325 2.221543 2.998857 2.144588 4.966383 5.680214 4.201634 0.984126 0.000000 8.015867 8.307146 8.675648 5.094500 6.097845 3.729531 4.429391 5.377392 4.916294 4.723674 4.081841 4.253601 5.697538 6.528983 3.261002 3.624195 3.393503 2.413177 4.783468 5.645972 4.168754 0.962239 1.560286 0.000000 6.430282 7.062335 6.785720 3.021394 4.201886 4.497388 2.791333 3.481015 2.518792 2.994237 2.964495 1.482534 4.118972 4.938518 3.894510 3.939530 3.580553 3.189804 4.034892 4.618043 3.745376 2.821086 3.083180 3.617656 0.000000 7.065723 7.749871 7.422140 3.680087 5.059190 4.101969 1.845859 2.508099 2.956229 3.264359 2.163715 2.002985 4.929131 5.676064 3.433150 3.568033 3.223269 3.000062 4.106970 4.557336 3.666476 2.965821 2.993740 3.881466 0.978969 0.000000 6.680702 7.214516 7.138366 3.310699 4.458421 4.068550 2.974752 3.824306 2.932861 3.184253 2.971662 1.980472 4.267856 5.136826 3.417197 3.534430 3.221632 2.602981 3.977415 4.695749 3.571836 1.893154 2.276872 2.647088 0.975744 1.528326 0.000000 9.571011 10.167514 10.040720 6.197521 7.575172 3.742618 1.907726 2.640631 5.494462 5.456902 2.243865 4.599313 7.360364 8.155573 0.973023 1.528904 3.403940 3.068405 5.676003 6.123067 4.841908 2.899788 2.092840 3.645175 3.446600 2.793793 3.171069 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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3.88959 3.90349 3.90769 3.92049 3.92642 3.94718 3.94947 3.97428 4.95844 4.97106 4.97889 4.98540 5.00118 5.01675 5.02617 5.07709 5.14170 5.35597 5.37461 5.37957 5.38955 5.43088 5.45287 5.47229 5.48781 5.59384 5.63437 5.64729 5.66098 5.66242 5.67511 5.68256 5.68340 5.79744 5.81395 49.84307 49.86949 49.87502 49.88601 49.90505 49.91439 49.92369 49.93570 49.97427 1-A. -3.1192 0.4156 0.8208 3.2520 10.5437 -40.4130 -46.6623 14.6184 -0.8796 4.5697 36.0542 -14.9025 -21.1517 14.6184 -0.8796 4.5697 -375.4467 24.1367 -4.3776 18.4334 -87.2853 15.0383 29.4564 5.7173 3.3715 9.8823 -994.4715 -425.8696 -230.6443 327.5240 148.8199 39.1537 20.7149 10.4961 40.2894 -437.1310 -450.4295 -146.2133 -34.7368 -48.1236 14.5809 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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2.756249 1.797734 4.487563 5.249224 3.775267 0.000000 8.625459 9.028325 9.274337 5.324719 6.432389 3.488254 3.181467 4.114520 4.960828 4.913291 3.049263 4.092909 6.172275 7.054987 1.796196 2.308198 3.060903 2.216070 5.128836 5.791394 4.343753 0.984654 0.000000 8.024929 8.283145 8.720177 5.070218 5.857589 3.846947 4.461387 5.412134 4.988744 4.915173 4.132404 4.283261 5.567893 6.448343 3.318577 3.722297 3.483259 2.500478 5.099368 5.927525 4.433098 0.964805 1.565829 0.000000 6.578669 7.212517 7.044931 3.052431 4.338396 4.486920 2.788125 3.548517 2.541917 2.989599 2.976999 1.508627 4.210667 5.038390 3.713072 3.784483 3.561330 3.172219 4.017184 4.573076 3.708460 2.789127 3.000149 3.548449 0.000000 7.198768 7.860826 7.684595 3.694120 5.207261 4.100900 1.844933 2.574620 2.968330 3.216171 2.186921 2.023864 5.003592 5.763058 3.266401 3.427570 3.206331 2.995386 4.007287 4.412219 3.572257 2.961669 2.949096 3.854957 0.980217 0.000000 6.784574 7.311466 7.335153 3.326783 4.494017 4.027428 2.967312 3.863831 2.975313 3.232859 2.961221 2.022133 4.301026 5.185868 3.283325 3.459659 3.172190 2.555593 4.023845 4.710601 3.575502 1.845882 2.190431 2.569780 0.980105 1.534363 0.000000 9.532164 10.090531 10.109554 6.057680 7.475389 3.834080 1.838509 2.534853 5.387492 5.358598 2.240111 4.476667 7.238893 8.057733 0.979686 1.543961 3.409058 3.093990 5.576166 5.943210 4.769531 2.896202 2.116336 3.670872 3.246297 2.597573 3.015868 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= 318 318 318 318 318 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= 2.56D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 -1.22717558e+00 1.63528308e-01 3.22932738e-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 -0.001194473 0.002305244 0.000137515 -0.002168116 -0.001996182 -0.002641530 0.001851063 -0.001903613 0.003202382 -0.000320570 0.002231372 0.001077395 0.002893644 -0.001046694 -0.000449257 -0.001934478 0.001973167 -0.000514017 0.002174567 -0.000701050 -0.001898905 0.000272500 0.001299068 0.002662844 0.000049952 -0.000364525 0.000454999 0.002324682 -0.001185438 0.000292228 -0.003565238 -0.000629527 -0.001387080 -0.001620080 -0.001113070 0.001010685 -0.000572347 -0.000217635 -0.001715164 -0.000436198 -0.000463160 0.000153471 -0.001421106 0.001113261 -0.001733462 0.003607809 0.000077691 -0.000974322 0.001211473 -0.000122586 0.001689764 0.001692236 -0.000626730 -0.001181366 -0.001616828 -0.000949239 -0.000736332 -0.002233337 -0.000116992 0.002038077 0.000556433 0.001718247 -0.000654181 -0.000395702 -0.001511726 0.001909632 0.000791481 0.001052144 -0.000163191 -0.000349747 -0.000796423 -0.002536655 0.002178017 0.000010683 -0.000278873 0.000259895 0.001884090 0.000958440 -0.000776184 0.001087114 -0.002548332 -0.001259350 -0.001007494 0.003825236 0.003825236 0.001574181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.763690104485 -688.763711226751 -0.000021122266 -688.763711338523 -0.000000111773 -688.763711421724 -0.000000083201 -688.763711431666 -0.000000009942 -688.763711431718 -0.000000000052 -688.763711431828 -0.000000000110 -688.763711432 7 6.863410509881e+02 -2.769277952125e+03 8.171643571067e+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) PT16593.800S Tue Aug 1 12:29:19 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 -0.640973 0.329466 0.326620 0.526826 0.331630 0.341319 -0.707760 0.357462 -0.746479 0.510669 0.360948 0.520350 -0.765313 0.476025 -0.669518 0.312268 -0.720005 0.406865 -0.738483 0.330075 0.441272 -0.756363 0.401761 0.363576 -0.672876 0.368920 0.345111 0.366608 1.00000 -19.17181 -19.14210 -19.13751 -19.13683 -19.13671 -19.13528 -19.13449 -19.13222 -19.12821 -1.07675 -1.03693 -1.03309 -1.02848 -1.02097 -1.02005 -1.01702 -1.01449 -1.00561 -0.57553 -0.57094 -0.55835 -0.54686 -0.54532 -0.54462 -0.54212 -0.53899 -0.53040 -0.52838 -0.44830 -0.44266 -0.42781 -0.41294 -0.40990 -0.40595 -0.39884 -0.38962 -0.37826 -0.34599 -0.33952 -0.33756 -0.33666 -0.33422 -0.33179 -0.33014 -0.32696 0.00211 0.02030 0.04218 0.05066 0.05650 0.07046 0.07784 0.09487 0.10056 0.10528 0.11728 0.12236 0.12543 0.13263 0.13852 0.14064 0.14913 0.15364 0.16416 0.16822 0.17394 0.17888 0.18658 0.19041 0.19490 0.19855 0.20748 0.21002 0.21525 0.21769 0.22319 0.23004 0.23797 0.24594 0.25215 0.26016 0.26128 0.26638 0.26783 0.27367 0.28444 0.29108 0.29485 0.30078 0.30914 0.31809 0.32822 0.34284 0.35191 0.37114 0.40517 0.41205 0.44506 0.45910 0.46900 0.48736 0.49507 0.50430 0.51499 0.51914 0.53143 0.54588 0.55549 0.56505 0.57251 0.58356 0.59751 0.60316 0.60694 0.62037 0.64102 0.65286 0.66068 0.66900 0.90377 0.91137 0.92886 0.94093 0.94590 0.95487 0.96998 0.97752 0.98051 0.99035 1.00427 1.00924 1.02112 1.02643 1.02763 1.03897 1.04379 1.05986 1.06289 1.07308 1.07916 1.08688 1.09791 1.10760 1.11580 1.11997 1.14094 1.19018 1.20488 1.21967 1.23249 1.24721 1.26513 1.27266 1.27883 1.29517 1.30518 1.30885 1.32873 1.33394 1.33813 1.35995 1.36944 1.37699 1.39557 1.41234 1.42236 1.43914 1.44211 1.45626 1.50414 1.51936 1.53438 1.55853 1.56830 1.58056 1.59104 1.60348 1.61090 1.62095 1.63121 1.64178 1.68481 1.69070 1.71188 1.72200 1.72844 1.77169 1.79838 1.83921 1.84688 1.88208 1.91842 1.96729 2.01100 2.01663 2.01825 2.02973 2.04591 2.06528 2.08426 2.11984 2.18265 2.19383 2.23067 2.26828 2.29237 2.30922 2.32467 2.35240 2.36010 2.41216 2.45480 2.51603 2.52303 2.53086 2.55635 2.56337 2.58688 2.59836 2.62625 2.66931 2.68614 2.70221 2.72641 2.73466 2.74992 2.76721 2.79372 2.81817 2.84324 2.87678 3.06613 3.07855 3.08965 3.09763 3.10215 3.11445 3.12119 3.12950 3.13616 3.14810 3.15114 3.15560 3.16819 3.17741 3.18932 3.21150 3.27520 3.28610 3.28992 3.29620 3.30599 3.30759 3.30846 3.31820 3.33018 3.40559 3.49400 3.65546 3.66707 3.68548 3.70090 3.70815 3.71282 3.72062 3.74517 3.85153 3.86515 3.87812 3.89416 3.89873 3.91703 3.92371 3.93429 3.94527 3.97195 4.95958 4.96318 4.97184 4.98278 4.99790 5.01440 5.02183 5.05900 5.12665 5.35857 5.36638 5.37420 5.38606 5.42047 5.44832 5.46103 5.48451 5.58892 5.62128 5.63971 5.65109 5.65456 5.66654 5.67513 5.68412 5.74603 5.76961 49.83660 49.86390 49.86763 49.88468 49.89967 49.91462 49.92007 49.92617 49.97650 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 -0.647335 0.329804 0.327749 0.522528 0.334533 0.345726 -0.717812 0.366267 -0.708192 0.501045 0.360202 0.520864 -0.762615 0.462025 -0.693403 0.312707 -0.703925 0.389412 -0.739822 0.332421 0.436336 -0.747475 0.393052 0.369139 -0.682161 0.360851 0.354440 0.383641 1.00000 -1.27518607e+00 2.19424843e-01 -2.40070641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2412 0.5577 -0.0610 3.2894 9.1270 -36.5023 -48.0444 15.4462 1.1021 4.9773 34.2669 -11.3624 -22.9045 15.4462 1.1021 4.9773 -388.5398 20.6236 -14.6821 20.9044 -75.5116 12.0014 26.5593 7.2931 1.0085 9.6343 -881.1379 -423.9597 -276.3382 330.4292 222.7021 41.1980 26.5514 0.9144 44.3593 -438.6650 -444.2440 -121.4789 -48.0569 -38.0685 20.2019 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7637114 2.771E-9 7.075E-6 -15.6129229,28.9617412,-13.3488183,1.728464,-4.0705928,-1.2331433 C01 [X(H19O9)] -0.5606244 -1.1204489 0.3242185 0.000005363 0.000002504 -0.000016558 0.000003747 -0.000005288 -0.000010994 0.000001507 -0.000002627 -0.000009793 -0.000006339 0.000000956 0.000003754 0.000005400 0.000000840 0.000000313 -0.000001153 -0.000003158 -0.000006143 -0.000004435 0.000004078 0.000001287 -0.000012160 0.000000996 0.000005140 0.000008801 -0.000005062 -0.000013709 -0.000010721 0.000002127 -0.000006832 -0.000005701 -0.000004038 -0.000001341 -0.000002869 0.000003025 0.000010668 0.000005044 0.000003548 0.000003628 0.000003286 -0.000006890 -0.000003281 0.000002659 -0.000004094 0.000009156 0.000001521 0.000010548 0.000016750 0.000001108 -0.000005870 -0.000002928 0.000002734 0.000002744 0.000005553 -0.000000576 -0.000002492 -0.000005763 -0.000008666 -0.000007297 -0.000012670 -0.000001345 -0.000000318 -0.000011932 0.000001717 -0.000001812 -0.000001409 0.000004903 0.000004603 0.000008050 0.000017470 0.000001559 0.000004362 -0.000012931 -0.000001299 0.000004909 -0.000006206 -0.000004766 0.000015119 0.000010931 0.000014706 0.000001524 -0.000003088 0.000002775 0.000013140 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:-1.6825,-5.2491,1.0746;-2.2262,-5.7241,.4327;-1.2087,-5.9409,1.5547;.0216,-2.1919,.6151;.8847,-3.906,-.2255;-2.0167,2.7068,-.8012;.8597,2.8787,1.0087;.7549,3.3365,1.8515;.0079,-1.3212,1.1512;-.9123,-.8876,1.0588;-.0429,2.7319,.6544;.695,-.6606,.7515;.005,-3.5089,-.19;-.5702,-4.1717,.261;2.0189,3.681,-1.4043;2.9722,3.5301,-1.3858;-1.3761,2.0866,-.4309;-.7839,1.8315,-1.1732;-2.2627,-.1516,.8496;-2.6414,.1184,1.6963;-2.0192,.6855,.387;.6495,1.4247,-2.179;1.1909,2.2424,-2.0908;.6546,1.185,-3.1135;1.6676,.3418,.1811;1.5078,1.1899,.6458;1.3726,.5324,-.734;1.7173,3.5183,-.4865; Gaussian 16 GINC-CIBELES2-004 LAMSABHI Optimization basicity/ CONF172 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6825,-5.2491,1.0746;-2.2262,-5.7241,.4327;-1.2087,-5.9409,1.5547;.0216,-2.1919,.6151;.8847,-3.906,-.2255;-2.0167,2.7068,-.8012;.8597,2.8787,1.0087;.7549,3.3365,1.8515;.0079,-1.3212,1.1512;-.9123,-.8876,1.0588;-.0429,2.7319,.6544;.695,-.6606,.7515;.005,-3.5089,-.19;-.5702,-4.1717,.261;2.0189,3.681,-1.4043;2.9722,3.5301,-1.3859;-1.3761,2.0866,-.4309;-.7839,1.8315,-1.1731;-2.2627,-.1516,.8496;-2.6414,.1184,1.6963;-2.0192,.6855,.387;.6495,1.4247,-2.179;1.1909,2.2424,-2.0908;.6546,1.185,-3.1135;1.6676,.3418,.1811;1.5078,1.1899,.6458;1.3726,.5324,-.734;1.7173,3.5183,-.4865; Optimization basicity/ CONF172 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF172/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 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9662 0.9662 1.7493 1.0226 1.5437 0.9659 0.9655 0.9648 0.9807 1.8449 1.8385 1.0215 1.0336 1.5521 1.8362 1.5086 0.9867 0.9653 1.7962 0.9797 0.9832 1.7452 1.7977 0.966 0.987 0.9847 0.9648 1.8459 0.9802 0.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 A38 A39 A40 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 10 10 20 18 18 18 23 23 24 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 15 104.7191 110.5875 111.1192 106.6559 130.1178 126.5847 96.6172 100.8068 89.6917 109.0269 109.427 107.0106 159.1287 111.1073 109.9342 105.7622 109.7103 105.0821 94.7719 118.8608 106.0722 116.8064 95.7434 105.8213 111.5569 110.8193 104.5161 105.6927 101.562 127.0423 89.067 106.8715 96.6532 129.5007 106.8893 106.7541 103.0186 160.482 160.527 164.4203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 1 17 17 15 9 9 9 1 17 17 15 4 10 12 14 18 21 23 4 10 12 14 18 21 23 13 19 25 13 22 19 22 13 19 25 13 22 19 22 24 1 6 19 1 12 6 24 1 6 19 1 12 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.3557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2598 178.3859 175.6633 179.7804 172.5668 168.9105 181.3709 182.7715 178.9462 180.941 196.0035 180.438 194.3263 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 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 16 16 28 28 28 16 23 6 6 11 11 18 18 6 6 6 11 11 11 21 21 21 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 18 24 27 18 24 27 7 7 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 25 25 25 7 7 22 22 138.1767 -101.3074 -105.0588 15.457 173.0297 -70.1742 56.3608 173.1568 -170.192 -34.8106 56.1422 156.9487 38.5848 -62.2591 -157.2587 -36.9221 59.7559 131.3533 -115.7038 -111.3929 1.55 171.5109 62.13 53.5757 -55.8052 -130.368 -18.4588 95.8919 148.6022 -75.8264 59.5955 42.9459 178.5173 -46.0609 -122.6921 -10.7909 172.1816 -72.0112 -52.1016 63.7056 49.496 165.3032 77.7027 -44.7795 173.6584 -41.9919 -164.4742 53.9637 -147.3454 90.1723 -51.3897 -48.0013 53.5307 171.8793 -96.0139 16.283 106.9141 -5.4823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00038 0.00041 0.00049 0.00058 0.00078 0.00092 0.00129 0.00197 0.00210 0.00226 0.00279 0.00346 0.00462 0.00496 0.00579 0.00656 0.00665 0.00682 0.00734 0.00800 0.00814 0.00831 0.01007 0.01021 0.01146 0.01257 0.01272 0.01343 0.01390 0.01434 0.01494 0.01533 0.01546 0.01638 0.01669 0.01708 0.01817 0.01877 0.01936 0.01981 0.02109 0.02168 0.02441 0.03128 0.03236 0.03391 0.03621 0.03813 0.04496 0.04736 0.05351 0.05573 0.05659 0.06167 0.06703 0.06990 0.07885 0.08500 0.32635 0.34416 0.36604 0.40358 0.41577 0.42733 0.43550 0.44320 0.44357 0.45416 0.46564 0.52312 0.52438 0.52497 0.52583 0.52613 0.52618 0.52819 0.52828 Angle between quadratic step and forces= 66.70 degrees. 1 2 3 0.00119822 0.00000130 0.00000000 0.00000253 0.00000044 0.00000044 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 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 1.82580 1.82583 3.30560 1.93239 2.91718 1.82524 1.82449 1.82327 1.85332 3.48642 3.47428 1.93032 1.95328 2.93307 3.46997 2.85089 1.86452 1.82422 3.39432 1.85134 1.85797 3.29791 3.39722 1.82549 1.86508 1.86073 1.82322 3.48821 1.85234 1.85213 1.82769 1.93012 1.93940 1.86150 2.27098 2.20932 1.68629 1.75941 1.56541 1.90288 1.90986 1.86769 2.77732 1.93919 1.91871 1.84590 1.91481 1.83403 1.65408 2.07451 1.85131 2.03866 1.67104 1.84693 1.94704 1.93416 1.82415 1.84468 1.77259 2.21731 1.55451 1.86526 1.68692 2.26021 1.86557 1.86321 1.79801 2.80094 2.80173 2.86967 3.14780 3.19849 3.11342 3.06590 3.13776 3.01186 2.94804 3.16552 3.18996 3.12320 3.15802 3.42091 3.14924 3.39163 2.41164 -1.76815 -1.83362 0.26978 3.01994 -1.22477 0.98368 3.02216 -2.97041 -0.60756 0.97987 2.73927 0.67343 -1.08663 -2.74468 -0.64441 1.04294 2.29255 -2.01941 -1.94417 0.02705 2.99343 1.08437 0.93507 -0.97398 -2.27535 -0.32217 1.67363 2.59360 -1.32342 1.04014 0.74955 3.11571 -0.80391 -2.14138 -0.18834 3.00514 -1.25683 -0.90934 1.11187 0.86387 2.88508 1.35617 -0.78155 3.03091 -0.73290 -2.87062 0.94185 -2.57166 1.57380 -0.89692 -0.83778 0.93429 2.99986 -1.67576 0.28419 1.86600 -0.09568 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00091 -0.00025 0.00004 0.00001 -0.00022 -0.00008 -0.00013 0.00001 -0.00000 -0.00039 0.00002 -0.00007 -0.00021 0.00076 -0.00000 0.00002 0.00002 -0.00000 -0.00151 -0.00006 0.00009 0.00000 0.00052 -0.00006 -0.00005 0.00052 -0.00065 -0.00066 -0.00051 0.00105 0.00001 0.00017 0.00005 0.00042 0.00014 0.00034 0.00002 0.00106 0.00008 0.00026 -0.00037 -0.00005 -0.00050 0.00008 0.00119 -0.00032 0.00012 -0.00028 0.00005 -0.00016 0.00200 -0.00058 0.00004 0.00028 -0.00169 0.00029 0.00035 0.00001 -0.00130 0.00158 -0.00010 -0.00003 0.00002 0.00010 -0.00003 0.00033 -0.00019 -0.00040 -0.00002 0.00004 -0.00003 -0.00004 0.00033 0.00015 -0.00017 -0.00026 0.00010 0.00006 0.00041 -0.00019 0.00014 -0.00034 -0.00001 -0.00085 -0.00065 0.00024 0.00213 0.00257 0.00298 0.00230 0.00130 0.00082 -0.00034 -0.00038 -0.00013 -0.00016 0.00086 0.00057 0.00071 0.00042 0.00009 -0.00003 -0.00006 0.00107 0.00344 0.00163 0.00079 0.00316 0.00135 -0.00299 -0.00177 -0.00005 -0.00002 0.00025 0.00027 0.00071 0.00073 -0.00077 -0.00218 -0.00056 -0.00030 -0.00171 -0.00009 -0.00152 -0.00293 -0.00131 0.00182 0.00160 0.00096 -0.00227 -0.00177 -0.00167 -0.00212 0.00000 0.00000 -0.00032 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00091 -0.00025 0.00004 0.00001 -0.00021 -0.00008 -0.00013 0.00001 -0.00000 -0.00039 0.00002 -0.00007 -0.00021 0.00076 -0.00000 0.00002 0.00002 -0.00000 -0.00151 -0.00006 0.00009 0.00000 0.00052 -0.00006 -0.00005 0.00052 -0.00065 -0.00066 -0.00051 0.00105 0.00001 0.00017 0.00005 0.00042 0.00014 0.00034 0.00002 0.00106 0.00008 0.00026 -0.00037 -0.00005 -0.00050 0.00008 0.00119 -0.00032 0.00012 -0.00028 0.00005 -0.00016 0.00200 -0.00058 0.00004 0.00028 -0.00169 0.00028 0.00034 0.00001 -0.00130 0.00158 -0.00010 -0.00003 0.00002 0.00010 -0.00003 0.00033 -0.00019 -0.00040 -0.00002 0.00004 -0.00003 -0.00004 0.00033 0.00015 -0.00017 -0.00026 0.00010 0.00006 0.00041 -0.00019 0.00014 -0.00034 -0.00001 -0.00085 -0.00065 0.00024 0.00212 0.00257 0.00297 0.00229 0.00130 0.00082 -0.00034 -0.00038 -0.00013 -0.00016 0.00086 0.00057 0.00071 0.00042 0.00009 -0.00003 -0.00006 0.00107 0.00344 0.00163 0.00079 0.00316 0.00135 -0.00299 -0.00177 -0.00005 -0.00002 0.00025 0.00027 0.00071 0.00073 -0.00077 -0.00218 -0.00056 -0.00030 -0.00171 -0.00009 -0.00152 -0.00293 -0.00131 0.00182 0.00160 0.00096 -0.00227 -0.00177 -0.00167 -0.00212 1.82580 1.82583 3.30528 1.93236 2.91718 1.82524 1.82449 1.82327 1.85333 3.48733 3.47403 1.93036 1.95329 2.93286 3.46989 2.85076 1.86454 1.82421 3.39393 1.85136 1.85790 3.29769 3.39799 1.82549 1.86509 1.86075 1.82322 3.48670 1.85228 1.85222 1.82769 1.93064 1.93934 1.86145 2.27150 2.20867 1.68563 1.75890 1.56647 1.90288 1.91003 1.86774 2.77774 1.93932 1.91905 1.84592 1.91587 1.83411 1.65434 2.07414 1.85126 2.03815 1.67112 1.84812 1.94672 1.93428 1.82387 1.84474 1.77243 2.21931 1.55393 1.86530 1.68720 2.25853 1.86586 1.86355 1.79803 2.79964 2.80331 2.86957 3.14778 3.19851 3.11352 3.06587 3.13809 3.01167 2.94764 3.16550 3.19001 3.12317 3.15797 3.42123 3.14939 3.39146 2.41138 -1.76805 -1.83357 0.27019 3.01975 -1.22464 0.98334 3.02214 -2.97126 -0.60821 0.98011 2.74140 0.67600 -1.08365 -2.74239 -0.64311 1.04376 2.29221 -2.01979 -1.94430 0.02689 2.99429 1.08494 0.93578 -0.97357 -2.27526 -0.32220 1.67357 2.59467 -1.31998 1.04177 0.75034 3.11887 -0.80256 -2.14437 -0.19011 3.00508 -1.25686 -0.90910 1.11215 0.86457 2.88582 1.35540 -0.78373 3.03035 -0.73320 -2.87232 0.94176 -2.57318 1.57088 -0.89823 -0.83596 0.93588 3.00082 -1.67803 0.28242 1.86433 -0.09780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.005342 0.001198 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.921542e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 577.0201297221 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) -0.0238099257 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966170 0.000000 0.966187 1.530154 0.000000 3.530033 4.190773 4.055959 0.000000 3.175645 3.662900 3.419377 2.095192 0.000000 8.180882 8.523358 8.999198 5.491658 7.244246 0.000000 8.516310 9.157708 9.075268 5.154448 6.896077 3.402842 0.000000 8.958591 9.643417 9.487510 5.712244 7.535568 3.887830 0.964831 0.000000 4.276823 4.989327 4.794134 1.022577 3.057002 4.912883 4.287794 4.768946 0.000000 4.428964 5.050780 5.086156 1.664378 3.740237 4.195131 4.162649 4.609902 1.021481 0.000000 8.158480 8.736180 8.796945 4.924391 6.759907 2.452613 0.980733 1.560502 4.083791 3.744372 0.000000 5.177967 5.854510 5.670148 1.678442 3.394609 4.593905 3.552407 4.146106 1.033633 1.652146 3.473162 0.000000 2.734028 3.205181 3.229750 1.543706 0.965876 6.564757 6.555067 7.182609 2.566100 3.044996 6.297852 3.078264 0.000000 1.749250 2.276388 2.282830 2.096453 1.556975 7.108744 7.232661 7.788350 3.041678 3.396835 6.934849 3.764224 0.986662 0.000000 9.979507 10.481002 10.571280 6.523647 7.761298 4.195077 2.794613 3.509497 5.966287 5.960736 3.064249 5.024829 7.564693 8.434483 0.000000 10.236834 10.768962 10.762172 6.741730 7.810163 5.090038 3.258949 3.928677 6.225643 6.370338 3.726951 5.226376 7.731841 8.635815 0.965335 0.000000 7.494866 7.904214 8.271101 4.620996 6.408187 0.965477 2.774696 3.363473 4.004028 3.358623 1.836228 3.637980 5.768470 6.347782 3.874938 4.680036 0.000000 7.482930 7.857892 8.248080 4.475994 6.049868 1.557054 2.925549 3.712375 3.996176 3.520146 2.167891 3.478795 5.487131 6.175778 3.365948 4.127768 0.983196 0.000000 5.135321 5.588231 5.926516 3.071782 5.015743 3.310018 4.354049 4.719832 2.571939 1.552115 3.644231 3.002850 4.182653 4.401347 6.172569 6.779081 2.726812 3.195469 0.000000 5.487745 5.991994 6.227902 3.687483 5.685256 3.650719 4.511077 4.681354 3.064028 2.099535 3.829919 3.554017 4.870139 4.975345 6.635022 7.256107 3.162286 3.823438 0.966009 0.000000 5.983784 6.413181 6.777114 3.535006 5.467151 2.344678 3.672113 4.107033 2.952988 2.037419 2.857400 3.051512 4.692894 5.070266 5.337327 6.012296 1.745177 2.296347 0.986956 1.556601 0.000000 7.782272 8.136145 8.464338 4.613201 5.682243 3.263572 3.509985 4.462217 4.363767 4.274265 3.196288 3.597018 5.358375 6.225823 2.750661 3.233631 2.756249 1.797734 4.487563 5.249224 3.775267 0.000000 8.625459 9.028325 9.274337 5.324719 6.432389 3.488254 3.181467 4.114520 4.960828 4.913291 3.049263 4.092909 6.172275 7.054987 1.796196 2.308198 3.060903 2.216070 5.128836 5.791394 4.343753 0.984654 0.000000 8.024929 8.283145 8.720177 5.070218 5.857589 3.846947 4.461387 5.412134 4.988744 4.915173 4.132404 4.283261 5.567893 6.448343 3.318577 3.722297 3.483259 2.500478 5.099368 5.927525 4.433098 0.964805 1.565829 0.000000 6.578669 7.212517 7.044931 3.052431 4.338396 4.486920 2.788125 3.548517 2.541917 2.989599 2.976999 1.508627 4.210667 5.038390 3.713072 3.784483 3.561330 3.172219 4.017184 4.573076 3.708460 2.789127 3.000149 3.548449 0.000000 7.198768 7.860826 7.684595 3.694120 5.207261 4.100900 1.844933 2.574620 2.968330 3.216171 2.186921 2.023864 5.003592 5.763058 3.266401 3.427570 3.206331 2.995386 4.007287 4.412219 3.572257 2.961669 2.949096 3.854957 0.980217 0.000000 6.784574 7.311466 7.335153 3.326783 4.494017 4.027428 2.967312 3.863831 2.975313 3.232859 2.961221 2.022133 4.301026 5.185868 3.283325 3.459659 3.172190 2.555593 4.023845 4.710601 3.575502 1.845882 2.190431 2.569780 0.980105 1.534363 0.000000 9.532164 10.090531 10.109554 6.057680 7.475389 3.834080 1.838509 2.534853 5.387492 5.358598 2.240111 4.476667 7.238893 8.057733 0.979686 1.543961 3.409058 3.093990 5.576166 5.943210 4.769531 2.896202 2.116336 3.670872 3.246297 2.597573 3.015868 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:-5.6257,.0268,-.0752;-6.0978,.0573,-.9176;-6.2346,-.4142,.5316;-2.1816,-.5441,.4476;-3.3727,-2.2098,.0047;2.1098,2.284,-1.4876;2.7309,.6616,1.4384;2.9613,1.2549,2.1636;-1.4769,-.0114,.9627;-1.3152,.8766,.4843;2.4062,1.2265,.7054;-.5813,-.5273,.9535;-3.2593,-1.316,-.3434;-4.1351,-.8741,-.2378;4.2973,-1.0319,-.1391;4.4248,-1.8805,.303;1.6376,1.6818,-.8989;1.7164,.7888,-1.3027;-.9697,2.1837,-.278;-.9945,2.9447,.3165;-.023,2.077,-.5357;1.9465,-.9746,-1.5662;2.8499,-1.1127,-1.1997;1.9104,-1.4461,-2.4071;.7503,-1.2363,.9398;1.4063,-.6175,1.3238;1.0278,-1.2981,.0018;3.8749,-.456,.5316; 1.2937456 0.3203451 0.2990772 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= 2.56D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.763711431832 -688.763711432 1 6.863410592337e+02 -2.769277953669e+03 8.171643504051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8604 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818913. 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= 3.68D+01 1.47D+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= 1.11D+00 1.38D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.12D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.74D-05 4.16D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.34D-08 1.65D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.87D-11 4.76D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.06D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.602 -1.659 95.067 1.293 0.745 90.266 90.128 -1.222 89.374 1.036 1.012 85.895 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4019.900S Tue Aug 1 12:37:44 2023 -19.17181 -19.14210 -19.13751 -19.13683 -19.13671 -19.13528 -19.13449 -19.13222 -19.12821 -1.07675 -1.03693 -1.03309 -1.02848 -1.02097 -1.02005 -1.01702 -1.01449 -1.00561 -0.57553 -0.57094 -0.55835 -0.54686 -0.54532 -0.54462 -0.54213 -0.53899 -0.53040 -0.52838 -0.44830 -0.44266 -0.42781 -0.41294 -0.40990 -0.40595 -0.39884 -0.38962 -0.37826 -0.34599 -0.33952 -0.33756 -0.33666 -0.33422 -0.33179 -0.33014 -0.32696 0.00211 0.02030 0.04218 0.05066 0.05650 0.07046 0.07784 0.09487 0.10056 0.10528 0.11728 0.12236 0.12543 0.13263 0.13852 0.14064 0.14913 0.15364 0.16416 0.16822 0.17394 0.17888 0.18658 0.19041 0.19490 0.19855 0.20748 0.21002 0.21525 0.21769 0.22319 0.23004 0.23797 0.24594 0.25215 0.26016 0.26128 0.26638 0.26783 0.27367 0.28444 0.29108 0.29485 0.30078 0.30914 0.31809 0.32822 0.34284 0.35191 0.37114 0.40517 0.41205 0.44506 0.45910 0.46900 0.48736 0.49507 0.50430 0.51499 0.51914 0.53143 0.54588 0.55549 0.56505 0.57251 0.58356 0.59751 0.60316 0.60694 0.62037 0.64102 0.65286 0.66068 0.66900 0.90377 0.91137 0.92886 0.94093 0.94590 0.95487 0.96998 0.97752 0.98051 0.99035 1.00427 1.00924 1.02112 1.02643 1.02763 1.03897 1.04379 1.05986 1.06289 1.07308 1.07916 1.08688 1.09791 1.10760 1.11580 1.11997 1.14094 1.19018 1.20488 1.21967 1.23249 1.24721 1.26513 1.27266 1.27883 1.29517 1.30518 1.30885 1.32873 1.33394 1.33813 1.35995 1.36944 1.37699 1.39557 1.41234 1.42236 1.43914 1.44211 1.45626 1.50414 1.51936 1.53438 1.55853 1.56830 1.58056 1.59104 1.60348 1.61090 1.62095 1.63121 1.64178 1.68481 1.69070 1.71188 1.72200 1.72844 1.77169 1.79838 1.83921 1.84688 1.88208 1.91842 1.96729 2.01100 2.01663 2.01825 2.02973 2.04591 2.06528 2.08426 2.11984 2.18265 2.19383 2.23067 2.26828 2.29237 2.30922 2.32467 2.35240 2.36010 2.41216 2.45480 2.51603 2.52303 2.53086 2.55635 2.56337 2.58688 2.59836 2.62625 2.66931 2.68614 2.70221 2.72641 2.73466 2.74992 2.76721 2.79372 2.81817 2.84324 2.87678 3.06613 3.07855 3.08965 3.09763 3.10215 3.11445 3.12119 3.12950 3.13616 3.14810 3.15114 3.15560 3.16819 3.17741 3.18932 3.21150 3.27520 3.28610 3.28992 3.29620 3.30599 3.30759 3.30846 3.31820 3.33018 3.40559 3.49400 3.65546 3.66707 3.68548 3.70090 3.70815 3.71282 3.72062 3.74517 3.85153 3.86515 3.87812 3.89416 3.89873 3.91703 3.92371 3.93429 3.94527 3.97195 4.95958 4.96318 4.97184 4.98278 4.99790 5.01440 5.02183 5.05900 5.12665 5.35857 5.36638 5.37420 5.38606 5.42047 5.44832 5.46103 5.48451 5.58892 5.62128 5.63971 5.65109 5.65456 5.66654 5.67513 5.68412 5.74603 5.76961 49.83660 49.86390 49.86763 49.88468 49.89967 49.91462 49.92007 49.92617 49.97650 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 -0.647336 0.329804 0.327749 0.522529 0.334533 0.345726 -0.717811 0.366267 -0.708193 0.501045 0.360202 0.520865 -0.762615 0.462026 -0.693403 0.312707 -0.703925 0.389412 -0.739822 0.332421 0.436336 -0.747475 0.393052 0.369139 -0.682162 0.360851 0.354440 0.383641 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 0.010218 0.008657 0.836245 0.033943 0.002945 0.031212 0.028935 0.014716 0.033129 1.00000 -1.27518582e+00 2.19424775e-01 -2.40073398e-02 9.86020990e+01 -1.65882043e+00 9.50672359e+01 1.29309042e+00 7.44874502e-01 9.02661057e+01 -10.4334 -6.9828 0.0003 0.0010 0.0011 9.9601 15.5672 25.9605 28.4598 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 14.3802 25.1159 28.0186 40.3054 43.9234 60.0975 75.3076 82.3698 102.0589 110.7049 149.6337 171.4413 190.7000 192.1134 198.1226 209.5829 217.6378 223.5014 233.3578 242.0841 264.4520 274.6646 283.4366 295.2212 297.5501 309.5880 322.4842 332.4997 352.1089 360.4383 371.8953 414.4635 437.5869 465.5878 514.0675 533.9881 544.4820 641.9953 657.9570 703.2507 714.9474 739.6362 778.9332 794.8176 809.3122 872.2864 969.3648 1015.7433 1319.7012 1590.9472 1595.2670 1599.4309 1612.7000 1616.1202 1628.6744 1630.3052 1666.9818 1720.3049 1744.5809 2449.0573 2627.9543 2789.2753 3356.2941 3368.4716 3389.2935 3442.0902 3487.1265 3504.8999 3524.3839 3545.2972 3777.6825 3819.5866 3821.4947 3828.1358 3828.6104 3836.0928 3836.9652 3856.3143 5.4795 4.9211 5.0789 5.2123 5.4285 6.0491 5.8121 5.5937 6.7175 5.8178 2.6567 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7637114 2.107E-9 7.073E-6 0.2312278 0.2546978 -688.5090136 -688.5080694 -688.5865476 -15.6129253,28.9617461,-13.3488208,1.7284656,-4.0705929,-1.2331431 C01 [X(H19O9)] -0.5606244 -1.1204487 0.3242182 -0.9138314 -0.1251687 0.1349577 -0.108322 -0.7032721 0.1006485 0.1362462 0.1177449 -0.8311758 0.4214871 -0.0101426 -0.027581 -0.0449396 0.3133183 -0.0376274 -0.023022 -0.0084994 0.4039423 0.4151338 -0.0077257 -0.0203364 0.020139 0.3005916 0.0277614 -0.0243631 -0.0087682 0.4260899 0.3361911 -0.0398042 -0.0034396 -0.0302427 1.4335197 0.4724547 0.0007435 0.5270807 0.6374738 0.368171 0.0117648 -0.0017988 0.057976 0.3281298 0.0139796 -0.0238626 0.0313851 0.4318838 0.3990807 0.0132933 0.0075194 0.0212048 0.3912608 0.0279821 -0.0389536 0.064959 0.323937 -0.9306 -0.0826697 -0.0989506 -0.063171 -1.0237746 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0.000004943 -0.000006239 -0.000004682 0.000015168 0.000010885 0.000014719 0.000001438 -0.000003089 0.000002770 0.000013145 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:-1.6825,-5.2491,1.0746;-2.2262,-5.7241,.4327;-1.2087,-5.9409,1.5547;.0216,-2.1919,.6151;.8847,-3.906,-.2255;-2.0167,2.7068,-.8012;.8597,2.8787,1.0087;.7549,3.3365,1.8515;.0079,-1.3212,1.1512;-.9123,-.8876,1.0588;-.0429,2.7319,.6544;.695,-.6606,.7515;.005,-3.5089,-.19;-.5702,-4.1717,.261;2.0189,3.681,-1.4043;2.9722,3.5301,-1.3858;-1.3761,2.0866,-.4309;-.7839,1.8315,-1.1732;-2.2627,-.1516,.8496;-2.6414,.1184,1.6963;-2.0192,.6855,.387;.6495,1.4247,-2.179;1.1909,2.2424,-2.0908;.6546,1.185,-3.1135;1.6676,.3418,.1811;1.5078,1.1899,.6458;1.3726,.5324,-.734;1.7173,3.5183,-.4865; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 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:-1.6825,-5.2491,1.0746;-2.2262,-5.7241,.4327;-1.2087,-5.9409,1.5547;.0216,-2.1919,.6151;.8847,-3.906,-.2255;-2.0167,2.7068,-.8012;.8597,2.8787,1.0087;.7549,3.3365,1.8515;.0079,-1.3212,1.1512;-.9123,-.8876,1.0588;-.0429,2.7319,.6544;.695,-.6606,.7515;.005,-3.5089,-.19;-.5702,-4.1717,.261;2.0189,3.681,-1.4043;2.9722,3.5301,-1.3859;-1.3761,2.0866,-.4309;-.7839,1.8315,-1.1731;-2.2627,-.1516,.8496;-2.6414,.1184,1.6963;-2.0192,.6855,.387;.6495,1.4247,-2.179;1.1909,2.2424,-2.0908;.6546,1.185,-3.1135;1.6676,.3418,.1811;1.5078,1.1899,.6458;1.3726,.5324,-.734;1.7173,3.5183,-.4865; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF172 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 577.0201297221 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) -0.0238099257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966170 0.000000 0.966187 1.530154 0.000000 3.530033 4.190773 4.055959 0.000000 3.175645 3.662900 3.419377 2.095192 0.000000 8.180882 8.523358 8.999198 5.491658 7.244246 0.000000 8.516310 9.157708 9.075268 5.154448 6.896077 3.402842 0.000000 8.958591 9.643417 9.487510 5.712244 7.535568 3.887830 0.964831 0.000000 4.276823 4.989327 4.794134 1.022577 3.057002 4.912883 4.287794 4.768946 0.000000 4.428964 5.050780 5.086156 1.664378 3.740237 4.195131 4.162649 4.609902 1.021481 0.000000 8.158480 8.736180 8.796945 4.924391 6.759907 2.452613 0.980733 1.560502 4.083791 3.744372 0.000000 5.177967 5.854510 5.670148 1.678442 3.394609 4.593905 3.552407 4.146106 1.033633 1.652146 3.473162 0.000000 2.734028 3.205181 3.229750 1.543706 0.965876 6.564757 6.555067 7.182609 2.566100 3.044996 6.297852 3.078264 0.000000 1.749250 2.276388 2.282830 2.096453 1.556975 7.108744 7.232661 7.788350 3.041678 3.396835 6.934849 3.764224 0.986662 0.000000 9.979507 10.481002 10.571280 6.523647 7.761298 4.195077 2.794613 3.509497 5.966287 5.960736 3.064249 5.024829 7.564693 8.434483 0.000000 10.236834 10.768962 10.762172 6.741730 7.810163 5.090038 3.258949 3.928677 6.225643 6.370338 3.726951 5.226376 7.731841 8.635815 0.965335 0.000000 7.494866 7.904214 8.271101 4.620996 6.408187 0.965477 2.774696 3.363473 4.004028 3.358623 1.836228 3.637980 5.768470 6.347782 3.874938 4.680036 0.000000 7.482930 7.857892 8.248080 4.475994 6.049868 1.557054 2.925549 3.712375 3.996176 3.520146 2.167891 3.478795 5.487131 6.175778 3.365948 4.127768 0.983196 0.000000 5.135321 5.588231 5.926516 3.071782 5.015743 3.310018 4.354049 4.719832 2.571939 1.552115 3.644231 3.002850 4.182653 4.401347 6.172569 6.779081 2.726812 3.195469 0.000000 5.487745 5.991994 6.227902 3.687483 5.685256 3.650719 4.511077 4.681354 3.064028 2.099535 3.829919 3.554017 4.870139 4.975345 6.635022 7.256107 3.162286 3.823438 0.966009 0.000000 5.983784 6.413181 6.777114 3.535006 5.467151 2.344678 3.672113 4.107033 2.952988 2.037419 2.857400 3.051512 4.692894 5.070266 5.337327 6.012296 1.745177 2.296347 0.986956 1.556601 0.000000 7.782272 8.136145 8.464338 4.613201 5.682243 3.263572 3.509985 4.462217 4.363767 4.274265 3.196288 3.597018 5.358375 6.225823 2.750661 3.233631 2.756249 1.797734 4.487563 5.249224 3.775267 0.000000 8.625459 9.028325 9.274337 5.324719 6.432389 3.488254 3.181467 4.114520 4.960828 4.913291 3.049263 4.092909 6.172275 7.054987 1.796196 2.308198 3.060903 2.216070 5.128836 5.791394 4.343753 0.984654 0.000000 8.024929 8.283145 8.720177 5.070218 5.857589 3.846947 4.461387 5.412134 4.988744 4.915173 4.132404 4.283261 5.567893 6.448343 3.318577 3.722297 3.483259 2.500478 5.099368 5.927525 4.433098 0.964805 1.565829 0.000000 6.578669 7.212517 7.044931 3.052431 4.338396 4.486920 2.788125 3.548517 2.541917 2.989599 2.976999 1.508627 4.210667 5.038390 3.713072 3.784483 3.561330 3.172219 4.017184 4.573076 3.708460 2.789127 3.000149 3.548449 0.000000 7.198768 7.860826 7.684595 3.694120 5.207261 4.100900 1.844933 2.574620 2.968330 3.216171 2.186921 2.023864 5.003592 5.763058 3.266401 3.427570 3.206331 2.995386 4.007287 4.412219 3.572257 2.961669 2.949096 3.854957 0.980217 0.000000 6.784574 7.311466 7.335153 3.326783 4.494017 4.027428 2.967312 3.863831 2.975313 3.232859 2.961221 2.022133 4.301026 5.185868 3.283325 3.459659 3.172190 2.555593 4.023845 4.710601 3.575502 1.845882 2.190431 2.569780 0.980105 1.534363 0.000000 9.532164 10.090531 10.109554 6.057680 7.475389 3.834080 1.838509 2.534853 5.387492 5.358598 2.240111 4.476667 7.238893 8.057733 0.979686 1.543961 3.409058 3.093990 5.576166 5.943210 4.769531 2.896202 2.116336 3.670872 3.246297 2.597573 3.015868 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:-5.6257,.0268,-.0752;-6.0978,.0573,-.9176;-6.2346,-.4142,.5316;-2.1816,-.5441,.4476;-3.3727,-2.2098,.0047;2.1098,2.284,-1.4876;2.7309,.6616,1.4384;2.9613,1.2549,2.1636;-1.4769,-.0114,.9627;-1.3152,.8766,.4843;2.4062,1.2265,.7054;-.5813,-.5273,.9535;-3.2593,-1.316,-.3434;-4.1351,-.8741,-.2378;4.2973,-1.0319,-.1391;4.4248,-1.8805,.303;1.6376,1.6818,-.8989;1.7164,.7888,-1.3027;-.9697,2.1837,-.278;-.9945,2.9447,.3165;-.023,2.077,-.5357;1.9465,-.9746,-1.5662;2.8499,-1.1127,-1.1997;1.9104,-1.4461,-2.4071;.7503,-1.2363,.9398;1.4063,-.6175,1.3238;1.0278,-1.2981,.0018;3.8749,-.456,.5316; 1.2937456 0.3203451 0.2990772 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= 2.56D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.763711431841 -688.763711432 1 6.863410476814e+02 -2.769277950390e+03 8.171643586778e+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. PT78.600S Tue Aug 1 12:37:55 2023 -19.17181 -19.14210 -19.13751 -19.13683 -19.13671 -19.13528 -19.13449 -19.13221 -19.12821 -1.07675 -1.03693 -1.03309 -1.02848 -1.02097 -1.02005 -1.01702 -1.01449 -1.00561 -0.57553 -0.57094 -0.55835 -0.54686 -0.54532 -0.54462 -0.54212 -0.53899 -0.53040 -0.52838 -0.44830 -0.44266 -0.42781 -0.41294 -0.40990 -0.40595 -0.39884 -0.38962 -0.37826 -0.34599 -0.33952 -0.33756 -0.33666 -0.33422 -0.33179 -0.33014 -0.32696 0.00211 0.02030 0.04218 0.05066 0.05650 0.07046 0.07784 0.09487 0.10056 0.10528 0.11728 0.12236 0.12543 0.13263 0.13852 0.14064 0.14913 0.15364 0.16416 0.16822 0.17394 0.17888 0.18658 0.19041 0.19490 0.19855 0.20748 0.21002 0.21525 0.21769 0.22319 0.23004 0.23797 0.24594 0.25215 0.26016 0.26128 0.26638 0.26783 0.27367 0.28444 0.29108 0.29485 0.30078 0.30914 0.31809 0.32822 0.34284 0.35191 0.37114 0.40517 0.41205 0.44506 0.45910 0.46900 0.48736 0.49507 0.50430 0.51499 0.51914 0.53143 0.54588 0.55549 0.56505 0.57251 0.58356 0.59751 0.60316 0.60694 0.62037 0.64102 0.65286 0.66068 0.66900 0.90377 0.91137 0.92886 0.94093 0.94590 0.95487 0.96998 0.97752 0.98051 0.99035 1.00427 1.00924 1.02112 1.02643 1.02763 1.03897 1.04379 1.05986 1.06289 1.07308 1.07916 1.08688 1.09791 1.10760 1.11580 1.11997 1.14094 1.19018 1.20488 1.21967 1.23249 1.24721 1.26513 1.27266 1.27883 1.29517 1.30518 1.30885 1.32873 1.33394 1.33813 1.35995 1.36944 1.37699 1.39557 1.41234 1.42236 1.43914 1.44211 1.45626 1.50414 1.51936 1.53438 1.55853 1.56830 1.58056 1.59104 1.60348 1.61090 1.62095 1.63121 1.64178 1.68481 1.69070 1.71188 1.72200 1.72844 1.77169 1.79838 1.83921 1.84688 1.88208 1.91842 1.96729 2.01100 2.01663 2.01825 2.02973 2.04591 2.06528 2.08426 2.11984 2.18265 2.19383 2.23067 2.26828 2.29237 2.30922 2.32467 2.35240 2.36010 2.41216 2.45480 2.51603 2.52303 2.53086 2.55635 2.56337 2.58688 2.59836 2.62625 2.66931 2.68614 2.70221 2.72641 2.73466 2.74992 2.76721 2.79372 2.81817 2.84324 2.87678 3.06613 3.07855 3.08965 3.09763 3.10215 3.11445 3.12119 3.12950 3.13616 3.14810 3.15114 3.15560 3.16819 3.17741 3.18932 3.21150 3.27520 3.28610 3.28992 3.29620 3.30599 3.30759 3.30846 3.31820 3.33018 3.40559 3.49400 3.65546 3.66707 3.68548 3.70090 3.70815 3.71283 3.72062 3.74517 3.85153 3.86515 3.87812 3.89416 3.89873 3.91703 3.92371 3.93429 3.94527 3.97195 4.95958 4.96318 4.97184 4.98278 4.99790 5.01440 5.02183 5.05900 5.12665 5.35857 5.36638 5.37420 5.38606 5.42047 5.44832 5.46103 5.48451 5.58892 5.62128 5.63971 5.65109 5.65456 5.66654 5.67513 5.68412 5.74603 5.76961 49.83660 49.86390 49.86763 49.88468 49.89967 49.91462 49.92007 49.92617 49.97650 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 -0.647335 0.329804 0.327749 0.522528 0.334533 0.345726 -0.717812 0.366267 -0.708192 0.501045 0.360202 0.520864 -0.762615 0.462025 -0.693403 0.312707 -0.703925 0.389412 -0.739822 0.332421 0.436336 -0.747475 0.393052 0.369139 -0.682161 0.360851 0.354440 0.383641 1.00000 -3.2412 0.5577 -0.0610 3.2894 9.1270 -36.5023 -48.0445 15.4462 1.1021 4.9773 34.2669 -11.3624 -22.9045 15.4462 1.1021 4.9773 -388.5397 20.6237 -14.6820 20.9044 -75.5116 12.0014 26.5593 7.2931 1.0085 9.6343 -881.1383 -423.9598 -276.3382 330.4292 222.7020 41.1980 26.5514 0.9144 44.3593 -438.6650 -444.2440 -121.4789 -48.0569 -38.0685 20.2019 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-004 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF172 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7637114 RMSD=3.178e-09 Dipole=-0.5606243,-1.1204489,0.3242187 Quadrupole=-15.6129214,28.9617382,-13.3488168,1.7284629,-4.0705929,-1.2331438 PG=C01 [X(H19O9)] 0 -1.6824606677 -5.249078958 1.0746213383 0 -2.2262172509 -5.724149262 0.4326551273 0 -1.2086550956 -5.9408551021 1.5546962734 0 0.021577342 -2.1919124314 0.6151418806 0 0.8847165999 -3.9059909634 -0.2255456326 0 -2.0167243112 2.7068287117 -0.80117996 0 0.8597264932 2.8786809701 1.0087451519 0 0.7548806347 3.3364967261 1.8515449797 0 0.0079211227 -1.321235341 1.1512372133 0 -0.9123212167 -0.8876164132 1.058760949 0 -0.0428934739 2.7319000485 0.6543873393 0 0.6950483635 -0.660571706 0.7515174282 0 0.0049578603 -3.5089032401 -0.1900203681 0 -0.5702353854 -4.1716693075 0.2609748928 0 2.0188681189 3.6809770493 -1.4042558236 0 2.9721566306 3.530065886 -1.3858495946 0 -1.3760994394 2.0866203739 -0.4309283336 0 -0.7839119189 1.8314845861 -1.1731504295 0 -2.262730143 -0.1516123351 0.8495812022 0 -2.6413729775 0.1183554242 1.696293029 0 -2.0191545953 0.6855254143 0.3870303889 0 0.6494867765 1.4247233328 -2.1790130009 0 1.1909389081 2.2423980581 -2.0907994165 0 0.6545926736 1.1849690946 -3.1135401025 0 1.6675897118 0.3417694261 0.1810522752 0 1.5078375779 1.189893762 0.6458002383 0 1.3726241436 0.532438059 -0.7339597954 0 1.7172575808 3.5183099827 -0.4864571008 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6825,-5.2491,1.0746;-2.2262,-5.7241,.4327;-1.2087,-5.9409,1.5547;.0216,-2.1919,.6151;.8847,-3.906,-.2255;-2.0167,2.7068,-.8012;.8597,2.8787,1.0087;.7549,3.3365,1.8515;.0079,-1.3212,1.1512;-.9123,-.8876,1.0588;-.0429,2.7319,.6544;.695,-.6606,.7515;.005,-3.5089,-.19;-.5702,-4.1717,.261;2.0189,3.681,-1.4043;2.9722,3.5301,-1.3859;-1.3761,2.0866,-.4309;-.7839,1.8315,-1.1731;-2.2627,-.1516,.8496;-2.6414,.1184,1.6963;-2.0192,.6855,.387;.6495,1.4247,-2.179;1.1909,2.2424,-2.0908;.6546,1.185,-3.1135;1.6676,.3418,.1811;1.5078,1.1899,.6458;1.3726,.5324,-.734;1.7173,3.5183,-.4865; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF172 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 577.0201297221 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) -0.0238099257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966170 0.000000 0.966187 1.530154 0.000000 3.530033 4.190773 4.055959 0.000000 3.175645 3.662900 3.419377 2.095192 0.000000 8.180882 8.523358 8.999198 5.491658 7.244246 0.000000 8.516310 9.157708 9.075268 5.154448 6.896077 3.402842 0.000000 8.958591 9.643417 9.487510 5.712244 7.535568 3.887830 0.964831 0.000000 4.276823 4.989327 4.794134 1.022577 3.057002 4.912883 4.287794 4.768946 0.000000 4.428964 5.050780 5.086156 1.664378 3.740237 4.195131 4.162649 4.609902 1.021481 0.000000 8.158480 8.736180 8.796945 4.924391 6.759907 2.452613 0.980733 1.560502 4.083791 3.744372 0.000000 5.177967 5.854510 5.670148 1.678442 3.394609 4.593905 3.552407 4.146106 1.033633 1.652146 3.473162 0.000000 2.734028 3.205181 3.229750 1.543706 0.965876 6.564757 6.555067 7.182609 2.566100 3.044996 6.297852 3.078264 0.000000 1.749250 2.276388 2.282830 2.096453 1.556975 7.108744 7.232661 7.788350 3.041678 3.396835 6.934849 3.764224 0.986662 0.000000 9.979507 10.481002 10.571280 6.523647 7.761298 4.195077 2.794613 3.509497 5.966287 5.960736 3.064249 5.024829 7.564693 8.434483 0.000000 10.236834 10.768962 10.762172 6.741730 7.810163 5.090038 3.258949 3.928677 6.225643 6.370338 3.726951 5.226376 7.731841 8.635815 0.965335 0.000000 7.494866 7.904214 8.271101 4.620996 6.408187 0.965477 2.774696 3.363473 4.004028 3.358623 1.836228 3.637980 5.768470 6.347782 3.874938 4.680036 0.000000 7.482930 7.857892 8.248080 4.475994 6.049868 1.557054 2.925549 3.712375 3.996176 3.520146 2.167891 3.478795 5.487131 6.175778 3.365948 4.127768 0.983196 0.000000 5.135321 5.588231 5.926516 3.071782 5.015743 3.310018 4.354049 4.719832 2.571939 1.552115 3.644231 3.002850 4.182653 4.401347 6.172569 6.779081 2.726812 3.195469 0.000000 5.487745 5.991994 6.227902 3.687483 5.685256 3.650719 4.511077 4.681354 3.064028 2.099535 3.829919 3.554017 4.870139 4.975345 6.635022 7.256107 3.162286 3.823438 0.966009 0.000000 5.983784 6.413181 6.777114 3.535006 5.467151 2.344678 3.672113 4.107033 2.952988 2.037419 2.857400 3.051512 4.692894 5.070266 5.337327 6.012296 1.745177 2.296347 0.986956 1.556601 0.000000 7.782272 8.136145 8.464338 4.613201 5.682243 3.263572 3.509985 4.462217 4.363767 4.274265 3.196288 3.597018 5.358375 6.225823 2.750661 3.233631 2.756249 1.797734 4.487563 5.249224 3.775267 0.000000 8.625459 9.028325 9.274337 5.324719 6.432389 3.488254 3.181467 4.114520 4.960828 4.913291 3.049263 4.092909 6.172275 7.054987 1.796196 2.308198 3.060903 2.216070 5.128836 5.791394 4.343753 0.984654 0.000000 8.024929 8.283145 8.720177 5.070218 5.857589 3.846947 4.461387 5.412134 4.988744 4.915173 4.132404 4.283261 5.567893 6.448343 3.318577 3.722297 3.483259 2.500478 5.099368 5.927525 4.433098 0.964805 1.565829 0.000000 6.578669 7.212517 7.044931 3.052431 4.338396 4.486920 2.788125 3.548517 2.541917 2.989599 2.976999 1.508627 4.210667 5.038390 3.713072 3.784483 3.561330 3.172219 4.017184 4.573076 3.708460 2.789127 3.000149 3.548449 0.000000 7.198768 7.860826 7.684595 3.694120 5.207261 4.100900 1.844933 2.574620 2.968330 3.216171 2.186921 2.023864 5.003592 5.763058 3.266401 3.427570 3.206331 2.995386 4.007287 4.412219 3.572257 2.961669 2.949096 3.854957 0.980217 0.000000 6.784574 7.311466 7.335153 3.326783 4.494017 4.027428 2.967312 3.863831 2.975313 3.232859 2.961221 2.022133 4.301026 5.185868 3.283325 3.459659 3.172190 2.555593 4.023845 4.710601 3.575502 1.845882 2.190431 2.569780 0.980105 1.534363 0.000000 9.532164 10.090531 10.109554 6.057680 7.475389 3.834080 1.838509 2.534853 5.387492 5.358598 2.240111 4.476667 7.238893 8.057733 0.979686 1.543961 3.409058 3.093990 5.576166 5.943210 4.769531 2.896202 2.116336 3.670872 3.246297 2.597573 3.015868 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:-5.6257,.0268,-.0752;-6.0978,.0573,-.9176;-6.2346,-.4142,.5316;-2.1816,-.5441,.4476;-3.3727,-2.2098,.0047;2.1098,2.284,-1.4876;2.7309,.6616,1.4384;2.9613,1.2549,2.1636;-1.4769,-.0114,.9627;-1.3152,.8766,.4843;2.4062,1.2265,.7054;-.5813,-.5273,.9535;-3.2593,-1.316,-.3434;-4.1351,-.8741,-.2378;4.2973,-1.0319,-.1391;4.4248,-1.8805,.303;1.6376,1.6818,-.8989;1.7164,.7888,-1.3027;-.9697,2.1837,-.278;-.9945,2.9447,.3165;-.023,2.077,-.5357;1.9465,-.9746,-1.5662;2.8499,-1.1127,-1.1997;1.9104,-1.4461,-2.4071;.7503,-1.2363,.9398;1.4063,-.6175,1.3238;1.0278,-1.2981,.0018;3.8749,-.456,.5316; 1.2937456 0.3203451 0.2990772 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= 2.56D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.763711431841 -688.763711432 1 6.863410476814e+02 -2.769277950390e+03 8.171643586778e+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. PT1387.700S Tue Aug 1 12:41:12 2023 -19.17181 -19.14210 -19.13751 -19.13683 -19.13671 -19.13528 -19.13449 -19.13221 -19.12821 -1.07675 -1.03693 -1.03309 -1.02848 -1.02097 -1.02005 -1.01702 -1.01449 -1.00561 -0.57553 -0.57094 -0.55835 -0.54686 -0.54532 -0.54462 -0.54212 -0.53899 -0.53040 -0.52838 -0.44830 -0.44266 -0.42781 -0.41294 -0.40990 -0.40595 -0.39884 -0.38962 -0.37826 -0.34599 -0.33952 -0.33756 -0.33666 -0.33422 -0.33179 -0.33014 -0.32696 0.00211 0.02030 0.04218 0.05066 0.05650 0.07046 0.07784 0.09487 0.10056 0.10528 0.11728 0.12236 0.12543 0.13263 0.13852 0.14064 0.14913 0.15364 0.16416 0.16822 0.17394 0.17888 0.18658 0.19041 0.19490 0.19855 0.20748 0.21002 0.21525 0.21769 0.22319 0.23004 0.23797 0.24594 0.25215 0.26016 0.26128 0.26638 0.26783 0.27367 0.28444 0.29108 0.29485 0.30078 0.30914 0.31809 0.32822 0.34284 0.35191 0.37114 0.40517 0.41205 0.44506 0.45910 0.46900 0.48736 0.49507 0.50430 0.51499 0.51914 0.53143 0.54588 0.55549 0.56505 0.57251 0.58356 0.59751 0.60316 0.60694 0.62037 0.64102 0.65286 0.66068 0.66900 0.90377 0.91137 0.92886 0.94093 0.94590 0.95487 0.96998 0.97752 0.98051 0.99035 1.00427 1.00924 1.02112 1.02643 1.02763 1.03897 1.04379 1.05986 1.06289 1.07308 1.07916 1.08688 1.09791 1.10760 1.11580 1.11997 1.14094 1.19018 1.20488 1.21967 1.23249 1.24721 1.26513 1.27266 1.27883 1.29517 1.30518 1.30885 1.32873 1.33394 1.33813 1.35995 1.36944 1.37699 1.39557 1.41234 1.42236 1.43914 1.44211 1.45626 1.50414 1.51936 1.53438 1.55853 1.56830 1.58056 1.59104 1.60348 1.61090 1.62095 1.63121 1.64178 1.68481 1.69070 1.71188 1.72200 1.72844 1.77169 1.79838 1.83921 1.84688 1.88208 1.91842 1.96729 2.01100 2.01663 2.01825 2.02973 2.04591 2.06528 2.08426 2.11984 2.18265 2.19383 2.23067 2.26828 2.29237 2.30922 2.32467 2.35240 2.36010 2.41216 2.45480 2.51603 2.52303 2.53086 2.55635 2.56337 2.58688 2.59836 2.62625 2.66931 2.68614 2.70221 2.72641 2.73466 2.74992 2.76721 2.79372 2.81817 2.84324 2.87678 3.06613 3.07855 3.08965 3.09763 3.10215 3.11445 3.12119 3.12950 3.13616 3.14810 3.15114 3.15560 3.16819 3.17741 3.18932 3.21150 3.27520 3.28610 3.28992 3.29620 3.30599 3.30759 3.30846 3.31820 3.33018 3.40559 3.49400 3.65546 3.66707 3.68548 3.70090 3.70815 3.71283 3.72062 3.74517 3.85153 3.86515 3.87812 3.89416 3.89873 3.91703 3.92371 3.93429 3.94527 3.97195 4.95958 4.96318 4.97184 4.98278 4.99790 5.01440 5.02183 5.05900 5.12665 5.35857 5.36638 5.37420 5.38606 5.42047 5.44832 5.46103 5.48451 5.58892 5.62128 5.63971 5.65109 5.65456 5.66654 5.67513 5.68412 5.74603 5.76961 49.83660 49.86390 49.86763 49.88468 49.89967 49.91462 49.92007 49.92617 49.97650 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 -0.647335 0.329804 0.327749 0.522528 0.334533 0.345726 -0.717812 0.366267 -0.708192 0.501045 0.360202 0.520864 -0.762615 0.462025 -0.693403 0.312707 -0.703925 0.389412 -0.739822 0.332421 0.436336 -0.747475 0.393052 0.369139 -0.682161 0.360851 0.354440 0.383641 1.00000 -3.2412 0.5577 -0.0610 3.2894 9.1270 -36.5023 -48.0445 15.4462 1.1021 4.9773 34.2669 -11.3624 -22.9045 15.4462 1.1021 4.9773 -388.5397 20.6237 -14.6820 20.9044 -75.5116 12.0014 26.5593 7.2931 1.0085 9.6343 -881.1383 -423.9598 -276.3382 330.4292 222.7020 41.1980 26.5514 0.9144 44.3593 -438.6650 -444.2440 -121.4789 -48.0569 -38.0685 20.2019 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-004 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF172 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7637114 RMSD=3.178e-09 Dipole=-0.5606243,-1.1204489,0.3242187 Quadrupole=-15.6129214,28.9617382,-13.3488168,1.7284629,-4.0705929,-1.2331438 PG=C01 [X(H19O9)] 0 -1.6824606677 -5.249078958 1.0746213383 0 -2.2262172509 -5.724149262 0.4326551273 0 -1.2086550956 -5.9408551021 1.5546962734 0 0.021577342 -2.1919124314 0.6151418806 0 0.8847165999 -3.9059909634 -0.2255456326 0 -2.0167243112 2.7068287117 -0.80117996 0 0.8597264932 2.8786809701 1.0087451519 0 0.7548806347 3.3364967261 1.8515449797 0 0.0079211227 -1.321235341 1.1512372133 0 -0.9123212167 -0.8876164132 1.058760949 0 -0.0428934739 2.7319000485 0.6543873393 0 0.6950483635 -0.660571706 0.7515174282 0 0.0049578603 -3.5089032401 -0.1900203681 0 -0.5702353854 -4.1716693075 0.2609748928 0 2.0188681189 3.6809770493 -1.4042558236 0 2.9721566306 3.530065886 -1.3858495946 0 -1.3760994394 2.0866203739 -0.4309283336 0 -0.7839119189 1.8314845861 -1.1731504295 0 -2.262730143 -0.1516123351 0.8495812022 0 -2.6413729775 0.1183554242 1.696293029 0 -2.0191545953 0.6855254143 0.3870303889 0 0.6494867765 1.4247233328 -2.1790130009 0 1.1909389081 2.2423980581 -2.0907994165 0 0.6545926736 1.1849690946 -3.1135401025 0 1.6675897118 0.3417694261 0.1810522752 0 1.5078375779 1.189893762 0.6458002383 0 1.3726241436 0.532438059 -0.7339597954 0 1.7172575808 3.5183099827 -0.4864571008 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6825,-5.2491,1.0746;-2.2262,-5.7241,.4327;-1.2087,-5.9409,1.5547;.0216,-2.1919,.6151;.8847,-3.906,-.2255;-2.0167,2.7068,-.8012;.8597,2.8787,1.0087;.7549,3.3365,1.8515;.0079,-1.3212,1.1512;-.9123,-.8876,1.0588;-.0429,2.7319,.6544;.695,-.6606,.7515;.005,-3.5089,-.19;-.5702,-4.1717,.261;2.0189,3.681,-1.4043;2.9722,3.5301,-1.3859;-1.3761,2.0866,-.4309;-.7839,1.8315,-1.1731;-2.2627,-.1516,.8496;-2.6414,.1184,1.6963;-2.0192,.6855,.387;.6495,1.4247,-2.179;1.1909,2.2424,-2.0908;.6546,1.185,-3.1135;1.6676,.3418,.1811;1.5078,1.1899,.6458;1.3726,.5324,-.734;1.7173,3.5183,-.4865; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF172 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 577.0201297221 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) -0.0238099257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966170 0.000000 0.966187 1.530154 0.000000 3.530033 4.190773 4.055959 0.000000 3.175645 3.662900 3.419377 2.095192 0.000000 8.180882 8.523358 8.999198 5.491658 7.244246 0.000000 8.516310 9.157708 9.075268 5.154448 6.896077 3.402842 0.000000 8.958591 9.643417 9.487510 5.712244 7.535568 3.887830 0.964831 0.000000 4.276823 4.989327 4.794134 1.022577 3.057002 4.912883 4.287794 4.768946 0.000000 4.428964 5.050780 5.086156 1.664378 3.740237 4.195131 4.162649 4.609902 1.021481 0.000000 8.158480 8.736180 8.796945 4.924391 6.759907 2.452613 0.980733 1.560502 4.083791 3.744372 0.000000 5.177967 5.854510 5.670148 1.678442 3.394609 4.593905 3.552407 4.146106 1.033633 1.652146 3.473162 0.000000 2.734028 3.205181 3.229750 1.543706 0.965876 6.564757 6.555067 7.182609 2.566100 3.044996 6.297852 3.078264 0.000000 1.749250 2.276388 2.282830 2.096453 1.556975 7.108744 7.232661 7.788350 3.041678 3.396835 6.934849 3.764224 0.986662 0.000000 9.979507 10.481002 10.571280 6.523647 7.761298 4.195077 2.794613 3.509497 5.966287 5.960736 3.064249 5.024829 7.564693 8.434483 0.000000 10.236834 10.768962 10.762172 6.741730 7.810163 5.090038 3.258949 3.928677 6.225643 6.370338 3.726951 5.226376 7.731841 8.635815 0.965335 0.000000 7.494866 7.904214 8.271101 4.620996 6.408187 0.965477 2.774696 3.363473 4.004028 3.358623 1.836228 3.637980 5.768470 6.347782 3.874938 4.680036 0.000000 7.482930 7.857892 8.248080 4.475994 6.049868 1.557054 2.925549 3.712375 3.996176 3.520146 2.167891 3.478795 5.487131 6.175778 3.365948 4.127768 0.983196 0.000000 5.135321 5.588231 5.926516 3.071782 5.015743 3.310018 4.354049 4.719832 2.571939 1.552115 3.644231 3.002850 4.182653 4.401347 6.172569 6.779081 2.726812 3.195469 0.000000 5.487745 5.991994 6.227902 3.687483 5.685256 3.650719 4.511077 4.681354 3.064028 2.099535 3.829919 3.554017 4.870139 4.975345 6.635022 7.256107 3.162286 3.823438 0.966009 0.000000 5.983784 6.413181 6.777114 3.535006 5.467151 2.344678 3.672113 4.107033 2.952988 2.037419 2.857400 3.051512 4.692894 5.070266 5.337327 6.012296 1.745177 2.296347 0.986956 1.556601 0.000000 7.782272 8.136145 8.464338 4.613201 5.682243 3.263572 3.509985 4.462217 4.363767 4.274265 3.196288 3.597018 5.358375 6.225823 2.750661 3.233631 2.756249 1.797734 4.487563 5.249224 3.775267 0.000000 8.625459 9.028325 9.274337 5.324719 6.432389 3.488254 3.181467 4.114520 4.960828 4.913291 3.049263 4.092909 6.172275 7.054987 1.796196 2.308198 3.060903 2.216070 5.128836 5.791394 4.343753 0.984654 0.000000 8.024929 8.283145 8.720177 5.070218 5.857589 3.846947 4.461387 5.412134 4.988744 4.915173 4.132404 4.283261 5.567893 6.448343 3.318577 3.722297 3.483259 2.500478 5.099368 5.927525 4.433098 0.964805 1.565829 0.000000 6.578669 7.212517 7.044931 3.052431 4.338396 4.486920 2.788125 3.548517 2.541917 2.989599 2.976999 1.508627 4.210667 5.038390 3.713072 3.784483 3.561330 3.172219 4.017184 4.573076 3.708460 2.789127 3.000149 3.548449 0.000000 7.198768 7.860826 7.684595 3.694120 5.207261 4.100900 1.844933 2.574620 2.968330 3.216171 2.186921 2.023864 5.003592 5.763058 3.266401 3.427570 3.206331 2.995386 4.007287 4.412219 3.572257 2.961669 2.949096 3.854957 0.980217 0.000000 6.784574 7.311466 7.335153 3.326783 4.494017 4.027428 2.967312 3.863831 2.975313 3.232859 2.961221 2.022133 4.301026 5.185868 3.283325 3.459659 3.172190 2.555593 4.023845 4.710601 3.575502 1.845882 2.190431 2.569780 0.980105 1.534363 0.000000 9.532164 10.090531 10.109554 6.057680 7.475389 3.834080 1.838509 2.534853 5.387492 5.358598 2.240111 4.476667 7.238893 8.057733 0.979686 1.543961 3.409058 3.093990 5.576166 5.943210 4.769531 2.896202 2.116336 3.670872 3.246297 2.597573 3.015868 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:-5.6257,.0268,-.0752;-6.0978,.0573,-.9176;-6.2346,-.4142,.5316;-2.1816,-.5441,.4476;-3.3727,-2.2098,.0047;2.1098,2.284,-1.4876;2.7309,.6616,1.4384;2.9613,1.2549,2.1636;-1.4769,-.0114,.9627;-1.3152,.8766,.4843;2.4062,1.2265,.7054;-.5813,-.5273,.9535;-3.2593,-1.316,-.3434;-4.1351,-.8741,-.2378;4.2973,-1.0319,-.1391;4.4248,-1.8805,.303;1.6376,1.6818,-.8989;1.7164,.7888,-1.3027;-.9697,2.1837,-.278;-.9945,2.9447,.3165;-.023,2.077,-.5357;1.9465,-.9746,-1.5662;2.8499,-1.1127,-1.1997;1.9104,-1.4461,-2.4071;.7503,-1.2363,.9398;1.4063,-.6175,1.3238;1.0278,-1.2981,.0018;3.8749,-.456,.5316; 1.2937456 0.3203451 0.2990772 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= 1.45D-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= 554 552 552 552 554 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771151088396 -688.788109754661 -0.016958666265 -688.788175710783 -0.000065956122 -688.788188140809 -0.000012430026 -688.788194812857 -0.000006672047 -688.788194868064 -0.000000055207 -688.788194891503 -0.000000023439 -688.788194891641 -0.000000000138 -688.788194891701 -0.000000000060 -688.788194892 9 6.862831654738e+02 -2.769360049141e+03 8.172798561772e+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. PT1148.600S Tue Aug 1 12:43:36 2023 -19.17144 -19.14180 -19.13729 -19.13663 -19.13661 -19.13510 -19.13422 -19.13219 -19.12807 -1.07590 -1.03610 -1.03212 -1.02761 -1.02013 -1.01908 -1.01605 -1.01353 -1.00466 -0.57452 -0.57003 -0.55740 -0.54590 -0.54433 -0.54358 -0.54103 -0.53800 -0.52950 -0.52734 -0.44832 -0.44270 -0.42791 -0.41315 -0.41006 -0.40605 -0.39901 -0.38999 -0.37848 -0.34638 -0.33982 -0.33793 -0.33702 -0.33449 -0.33202 -0.33041 -0.32724 0.00090 0.01929 0.04051 0.04865 0.05507 0.06873 0.07628 0.09316 0.09907 0.10416 0.11524 0.12141 0.12420 0.13122 0.13751 0.13952 0.14778 0.15272 0.16234 0.16691 0.17178 0.17658 0.18407 0.18827 0.19281 0.19570 0.20528 0.20682 0.21126 0.21506 0.22067 0.22652 0.23498 0.24270 0.24937 0.25559 0.25831 0.26443 0.26552 0.27078 0.27757 0.28650 0.29058 0.29857 0.30303 0.31166 0.32158 0.33225 0.34371 0.35816 0.39340 0.40004 0.42906 0.43992 0.44842 0.47123 0.47943 0.48198 0.49178 0.49603 0.49959 0.50776 0.51146 0.52515 0.52977 0.53566 0.54501 0.55094 0.55839 0.56892 0.57778 0.58572 0.59093 0.60547 0.60768 0.61714 0.62594 0.63163 0.63881 0.65716 0.66617 0.67901 0.69875 0.70814 0.71643 0.72857 0.73815 0.75192 0.75712 0.77738 0.78259 0.78537 0.79908 0.80399 0.82110 0.82733 0.82923 0.83057 0.83995 0.84605 0.85381 0.86113 0.86369 0.88215 0.88631 0.89279 0.90426 0.91180 0.91886 0.92794 0.93074 0.93883 0.94726 0.95761 0.97049 0.97738 0.98445 0.99189 0.99512 1.00503 1.01401 1.02108 1.02504 1.03458 1.04455 1.05262 1.05654 1.06215 1.07013 1.07906 1.08449 1.09709 1.10857 1.11931 1.12399 1.13037 1.14187 1.14820 1.15224 1.16458 1.17074 1.18331 1.19043 1.19804 1.21345 1.21845 1.22712 1.23113 1.24232 1.26192 1.26979 1.28446 1.28667 1.29644 1.31866 1.32844 1.33133 1.34165 1.34463 1.35792 1.36838 1.37707 1.38418 1.40295 1.40905 1.43990 1.44991 1.46023 1.48899 1.49155 1.50469 1.52736 1.53088 1.53698 1.54820 1.55401 1.55953 1.56716 1.57887 1.58494 1.59160 1.61540 1.61837 1.65209 1.66184 1.67665 1.68489 1.70061 1.73621 1.75022 1.76664 1.78925 1.82316 1.84859 1.86614 1.90197 1.91306 1.92037 1.99841 2.02452 2.03350 2.09572 2.12528 2.17872 2.19225 2.20745 2.21072 2.24791 2.25020 2.32444 2.34614 2.40553 2.66687 2.67822 2.68269 2.69277 2.71557 2.73776 2.75243 2.75937 2.78146 2.79391 2.80205 2.83084 2.83256 2.87278 2.88402 2.93922 2.97264 3.00318 3.03553 3.08978 3.10484 3.11160 3.11883 3.14197 3.15309 3.16314 3.17463 3.20366 3.21705 3.23050 3.24569 3.25228 3.28097 3.28452 3.29619 3.30282 3.31350 3.31784 3.32474 3.33781 3.36058 3.36113 3.37403 3.38564 3.41834 3.42232 3.42579 3.44680 3.45668 3.45971 3.47362 3.47651 3.48066 3.48933 3.50113 3.50301 3.53015 3.53723 3.56127 3.56715 3.57404 3.58754 3.60912 3.64262 3.66218 3.78064 3.79549 3.81274 3.82350 3.84781 3.89272 3.95487 3.97438 3.99029 4.00349 4.00898 4.01450 4.02157 4.03180 4.04349 4.04743 4.06619 4.11006 4.11938 4.14959 4.15609 4.16764 4.17820 4.19094 4.20100 4.22144 4.22392 4.24560 4.29987 4.31738 4.33030 4.33723 4.35875 4.38449 4.42146 4.43448 4.47314 4.55683 4.61994 4.62692 4.63457 4.63579 4.64386 4.65402 4.67918 4.75720 4.76126 4.80899 4.81803 4.83342 4.84146 4.85954 4.86861 4.87030 4.91011 4.92558 5.02345 5.04107 5.06802 5.08010 5.10258 5.11622 5.12972 5.13902 5.14458 5.15209 5.16962 5.18101 5.19144 5.19151 5.21468 5.22812 5.23534 5.24878 5.25797 5.26150 5.27088 5.28248 5.29635 5.30673 5.31168 5.32617 5.33400 5.34355 5.35648 5.37918 5.39074 5.39936 5.41667 5.42526 5.42859 5.43864 5.44119 5.45981 5.46184 5.48825 5.49837 5.51685 5.53413 5.54473 5.55934 5.57550 5.57875 5.58014 5.58209 5.58663 5.59482 5.60284 5.61849 5.65447 5.65926 5.66559 5.69005 5.69676 5.71475 5.71864 5.72782 5.76333 5.77922 5.78957 5.79821 5.80297 5.82141 5.82762 5.86707 5.92979 5.96956 6.74104 6.75688 6.90898 6.93540 6.95473 6.96248 6.97072 6.97396 6.98947 6.99324 6.99650 7.01202 7.03125 7.04263 7.04803 7.06328 7.08528 7.10025 7.16404 14.34948 14.35414 14.36509 14.37123 14.37902 14.38019 14.38451 14.39040 14.39674 14.40067 14.40242 14.40734 14.40833 14.42085 14.42268 14.43290 14.44331 14.44598 14.44950 14.45844 14.46571 14.47645 14.48751 14.49906 14.50656 14.51479 14.51740 14.63733 14.66020 14.66201 14.66613 14.67608 14.68046 14.68894 14.69738 14.85120 14.87505 15.04252 15.04476 15.05715 15.06441 15.06476 15.06800 15.07162 15.07670 49.94985 49.98023 50.00177 50.01055 50.03071 50.03811 50.04386 50.05984 50.06503 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 -0.619876 0.306891 0.304341 0.622384 0.305911 0.301069 -0.686119 0.321082 -0.912308 0.617593 0.396531 0.668403 -0.820112 0.518694 -0.729055 0.283356 -0.715134 0.416837 -0.832577 0.303947 0.519067 -0.710974 0.429424 0.320045 -0.778273 0.366255 0.373948 0.428653 1.00000 -3.2449 0.5865 -0.0702 3.2983 8.4048 -36.5096 -47.6172 14.7606 0.9503 4.8218 33.6455 -11.2689 -22.3766 14.7606 0.9503 4.8218 -376.3663 20.2503 -14.0069 20.3101 -72.2532 11.1989 25.9064 6.9569 0.9960 9.6556 -928.5173 -424.3334 -274.7802 314.4753 209.9487 39.8938 25.3039 1.7338 43.8938 -440.6737 -442.1323 -121.0684 -47.1064 -37.6535 19.7937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-004 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF172 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7881949 RMSD=4.171e-09 Dipole=-0.5722385,-1.1180993,0.325954 Quadrupole=-15.2149153,28.2205715,-13.0056562,1.8832866,-4.0089207,-1.4108338 PG=C01 [X(H19O9)] 0 -1.6824606677 -5.249078958 1.0746213383 0 -2.2262172509 -5.724149262 0.4326551273 0 -1.2086550956 -5.9408551021 1.5546962734 0 0.021577342 -2.1919124314 0.6151418806 0 0.8847165999 -3.9059909634 -0.2255456326 0 -2.0167243112 2.7068287117 -0.80117996 0 0.8597264932 2.8786809701 1.0087451519 0 0.7548806347 3.3364967261 1.8515449797 0 0.0079211227 -1.321235341 1.1512372133 0 -0.9123212167 -0.8876164132 1.058760949 0 -0.0428934739 2.7319000485 0.6543873393 0 0.6950483635 -0.660571706 0.7515174282 0 0.0049578603 -3.5089032401 -0.1900203681 0 -0.5702353854 -4.1716693075 0.2609748928 0 2.0188681189 3.6809770493 -1.4042558236 0 2.9721566306 3.530065886 -1.3858495946 0 -1.3760994394 2.0866203739 -0.4309283336 0 -0.7839119189 1.8314845861 -1.1731504295 0 -2.262730143 -0.1516123351 0.8495812022 0 -2.6413729775 0.1183554242 1.696293029 0 -2.0191545953 0.6855254143 0.3870303889 0 0.6494867765 1.4247233328 -2.1790130009 0 1.1909389081 2.2423980581 -2.0907994165 0 0.6545926736 1.1849690946 -3.1135401025 0 1.6675897118 0.3417694261 0.1810522752 0 1.5078375779 1.189893762 0.6458002383 0 1.3726241436 0.532438059 -0.7339597954 0 1.7172575808 3.5183099827 -0.4864571008