Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization basicity/ CONF70 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3674,1.5626,-4.2941;.1324,2.3563,-4.4999;-1.1245,1.5698,-4.8846;1.5427,1.3365,-.0092;-1.688,-1.3392,1.9959;.6031,-2.0208,-.1004;.1004,-1.1755,2.8084;.672,-1.5589,2.1147;.6905,1.8826,-.024;.241,1.7881,.879;.3579,-1.5707,3.6449;.0362,1.5126,-.7943;-2.3144,-1.2592,1.2605;-2.7076,-.3865,1.3452;2.7136,.3327,.1039;2.4182,-.5931,.1858;1.387,-2.0506,.4986;1.7655,-2.9309,.428;-.4485,1.4357,2.2246;-.1631,.5729,2.5859;-.387,2.0842,2.9301;-.8942,-1.6809,-.8819;-1.516,-1.5368,-.1123;-1.2902,-2.3641,-1.4304;-.808,.9691,-1.7126;-.6585,1.1942,-2.6593;-.8571,-.0007,-1.6168;3.4732,.3589,-.4812; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228754/Gau-22101.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228754/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF70 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 7 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9602 0.9603 1.7009 1.0122 1.5464 1.9711 0.9693 0.987 1.7228 0.9773 0.9603 1.782 1.8342 1.0131 1.0763 1.5525 1.3607 0.961 1.6122 0.9753 0.9591 1.8126 0.9608 0.9779 0.9602 0.9999 0.9615 1.8343 0.9844 0.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 2 2 3 7 5 5 5 8 8 11 7 4 4 10 5 5 14 4 4 16 15 6 6 6 8 8 16 10 10 20 7 6 6 6 23 23 24 12 12 26 22 1 1 1 5 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 26 26 13 8 11 20 11 20 20 17 10 12 12 14 23 23 16 28 28 17 8 16 18 16 18 18 20 21 21 19 23 24 27 24 27 27 26 27 27 25 105.8084 118.3016 117.2407 153.1515 101.8588 124.6225 84.0233 107.4587 112.5063 123.5154 163.4527 108.0743 109.6808 109.64 105.8125 108.169 115.723 113.1405 122.5052 108.4825 161.8334 102.5348 108.8322 107.2139 99.1056 117.6406 119.9922 113.0078 117.0637 107.8026 162.7154 102.6966 118.4678 110.174 106.5794 100.8863 115.5057 117.6081 111.2158 109.2329 161.9519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 17 9 9 13 1 9 17 9 9 13 1 4 6 10 12 23 26 4 6 10 12 23 26 15 22 19 25 22 25 15 22 19 25 22 25 5 4 6 5 4 28 5 4 6 5 4 28 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6359 172.212 176.1198 173.2243 178.8332 179.426 190.9668 180.4271 181.0461 174.149 180.6247 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 13 13 13 7 7 4 4 12 12 4 4 10 10 5 5 5 14 14 14 8 8 8 16 16 16 18 18 18 5 11 20 5 8 11 7 7 7 4 28 15 15 15 10 21 6 23 24 12 26 1 1 1 1 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 15 15 16 16 16 19 19 22 22 22 25 25 25 25 25 25 15 15 15 15 7 7 7 13 13 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 20 20 20 17 17 17 16 16 17 17 17 20 20 27 27 27 27 27 12 27 12 27 16 28 16 28 8 11 20 14 23 20 21 20 21 26 27 26 27 6 24 27 6 24 27 23 24 27 23 24 27 23 24 27 17 17 17 19 19 19 6 16 18 17 17 6 8 18 7 7 25 25 25 22 22 -21.8936 -149.1988 -151.0079 81.687 65.1069 -162.617 -51.5814 80.6947 -45.1811 -166.3464 66.6139 -92.1621 32.4283 -24.7151 101.4812 92.2165 -141.5872 -79.5835 47.2448 163.1906 -69.9811 2.8622 127.4035 -109.5201 119.3835 -116.0752 7.0012 -9.228 -125.5805 95.3792 -110.2223 133.4252 -5.6151 114.3539 -1.9986 -141.0389 34.8337 167.2595 -53.5525 -34.216 66.17 -162.2304 -24.1732 87.5753 -141.4735 -19.8768 -159.2554 60.386 -46.2863 -175.7057 -66.7536 162.2874 -63.2271 44.7783 159.2161 35.1826 166.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 606.4405341958 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= 2.15D-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 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00034 0.00059 0.00128 0.00258 0.00309 0.00410 0.00450 0.00645 0.00681 0.00732 0.00913 0.01094 0.01137 0.01262 0.01474 0.01733 0.01888 0.01998 0.02254 0.02409 0.02618 0.02987 0.03167 0.03363 0.04003 0.04703 0.04852 0.05082 0.05261 0.05637 0.05747 0.05902 0.06218 0.06618 0.06974 0.06992 0.07134 0.07220 0.07620 0.08322 0.08409 0.08515 0.09421 0.09704 0.09960 0.10820 0.11335 0.12020 0.13010 0.13300 0.14065 0.14341 0.15337 0.16030 0.16388 0.18188 0.18614 0.19923 0.34761 0.41862 0.43411 0.45842 0.47909 0.49099 0.49819 0.50196 0.50592 0.52048 0.52902 0.55197 0.55264 0.55339 0.55415 0.55420 0.55643 0.55762 0.63092 -1.68689759e-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 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 1.81991 1.82031 3.28459 1.90380 2.97947 3.59793 1.84007 1.86686 3.33318 1.85400 1.82179 3.43855 3.48471 1.91276 1.99401 2.95380 2.66777 1.81813 3.15361 1.84645 1.81759 3.46434 1.82237 1.84883 1.81876 1.87812 1.82189 3.48292 1.85265 1.84362 1.85830 2.21194 2.14807 2.72111 1.76299 2.08207 1.64814 1.86586 1.97404 2.10177 2.85709 1.88383 1.90699 1.92731 1.88262 1.97107 2.22284 2.00872 2.23721 1.90649 2.78017 1.82166 1.94364 1.86093 1.73672 2.03370 2.05470 2.01467 2.14652 1.89457 2.84689 1.77182 2.06771 1.86110 1.86774 1.81697 2.04257 2.19565 2.06870 1.93120 2.83051 2.95335 3.00661 3.00615 3.07148 2.94649 3.17848 3.14791 3.35926 3.13085 3.17742 2.98362 3.14364 0.99919 -1.71583 -1.71627 1.85190 1.22298 -2.50459 -0.81397 1.74165 -0.30034 -2.33663 1.69955 -2.63381 -0.08629 -0.64484 1.73034 1.39281 -2.51520 -1.86318 0.79617 2.37736 -1.24648 0.36015 2.51217 -1.52524 2.71606 -1.41510 0.83067 -0.30058 -2.32619 1.56313 -2.08671 2.17086 -0.22301 1.83865 -0.18696 -2.58083 0.61076 2.80044 -1.12944 -0.94222 0.87233 3.10826 -0.36851 1.64036 -2.41499 -0.37664 -3.03675 1.14278 -0.77044 -2.98412 -0.67935 3.11324 -0.84218 1.02278 3.07934 0.45296 -3.10048 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00026 0.00014 -0.00000 0.00002 -0.00005 0.00002 0.00001 0.00022 -0.00007 0.00002 -0.00002 -0.00012 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00013 -0.00001 -0.00002 0.00000 -0.00015 0.00010 -0.00002 -0.00004 -0.00002 0.00006 -0.00003 -0.00002 0.00004 -0.00012 -0.00008 0.00004 -0.00000 0.00002 0.00008 0.00016 -0.00004 -0.00009 -0.00001 -0.00002 0.00011 0.00008 -0.00006 -0.00008 -0.00003 0.00001 0.00010 0.00008 -0.00000 -0.00000 -0.00003 0.00004 -0.00013 0.00001 0.00005 0.00007 0.00015 0.00010 0.00009 0.00004 -0.00002 0.00017 -0.00002 -0.00002 -0.00005 -0.00017 0.00018 0.00002 -0.00003 0.00001 -0.00001 -0.00013 0.00054 -0.00024 0.00073 -0.00005 0.00030 0.00009 0.00032 0.00010 0.00004 0.00011 0.00003 -0.00054 -0.00016 -0.00006 0.00019 -0.00006 0.00019 -0.00084 0.00008 -0.00076 0.00015 0.00001 0.00003 0.00016 0.00042 0.00044 0.00057 -0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00000 -0.00001 0.00026 0.00020 0.00021 -0.00032 -0.00034 -0.00036 -0.00015 -0.00006 -0.00014 -0.00043 -0.00015 0.00010 -0.00001 0.00009 0.00037 0.00012 0.00074 0.00068 0.00076 -0.00074 0.00005 -0.00000 -0.00000 -0.00003 -0.00002 0.00008 -0.00010 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00007 -0.00000 0.00000 -0.00001 -0.00000 0.00007 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00004 -0.00005 -0.00001 0.00002 0.00000 -0.00004 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00001 -0.00001 0.00007 -0.00001 -0.00003 0.00002 -0.00000 -0.00003 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00011 -0.00004 0.00004 -0.00006 0.00003 -0.00008 0.00000 0.00032 0.00020 0.00014 0.00001 0.00003 -0.00019 0.00003 -0.00019 0.00014 0.00014 0.00016 -0.00017 -0.00018 -0.00007 -0.00024 -0.00004 -0.00022 -0.00002 0.00002 -0.00000 0.00004 0.00002 0.00004 0.00005 0.00002 0.00003 0.00004 0.00003 -0.00003 0.00004 0.00002 -0.00003 0.00003 0.00001 -0.00004 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-0.00013 -0.00005 -0.00010 -0.00002 -0.00086 0.00010 -0.00077 0.00019 0.00004 0.00007 0.00020 0.00044 0.00047 0.00060 0.00002 -0.00000 0.00005 0.00003 -0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00027 0.00018 0.00018 -0.00020 -0.00017 -0.00021 -0.00014 -0.00009 -0.00013 -0.00052 -0.00007 0.00019 0.00009 0.00016 0.00030 0.00020 0.00070 0.00069 0.00078 -0.00076 0.00008 1.81991 1.82031 3.28460 1.90384 2.97929 3.59796 1.84007 1.86687 3.33312 1.85401 1.82179 3.43876 3.48460 1.91277 1.99397 2.95370 2.66785 1.81813 3.15359 1.84647 1.81759 3.46430 1.82237 1.84882 1.81877 1.87811 1.82189 3.48298 1.85264 1.84360 1.85829 2.21179 2.14824 2.72111 1.76297 2.08201 1.64824 1.86584 1.97402 2.10179 2.85697 1.88373 1.90706 1.92731 1.88263 1.97116 2.22300 2.00864 2.23707 1.90647 2.78016 1.82177 1.94368 1.86086 1.73665 2.03367 2.05473 2.01475 2.14654 1.89455 2.84688 1.77185 2.06774 1.86094 1.86777 1.81701 2.04261 2.19580 2.06882 1.93129 2.83055 2.95335 3.00684 3.00614 3.07146 2.94643 3.17842 3.14805 3.35932 3.13076 3.17746 2.98352 3.14351 1.00005 -1.71587 -1.71540 1.85186 1.22331 -2.50470 -0.81362 1.74156 -0.30016 -2.33638 1.69973 -2.63453 -0.08664 -0.64497 1.73029 1.39270 -2.51522 -1.86403 0.79627 2.37659 -1.24629 0.36018 2.51224 -1.52503 2.71649 -1.41463 0.83128 -0.30055 -2.32620 1.56318 -2.08669 2.17086 -0.22295 1.83864 -0.18701 -2.58081 0.61103 2.80062 -1.12927 -0.94242 0.87216 3.10805 -0.36865 1.64026 -2.41512 -0.37715 -3.03682 1.14298 -0.77035 -2.98396 -0.67905 3.11344 -0.84148 1.02347 3.08012 0.45220 -3.10040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001582 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.169680e-09 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 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 7 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9631 0.9633 1.7381 1.0074 1.5767 1.9039 0.9737 0.9879 1.7638 0.9811 0.964 1.8196 1.844 1.0122 1.0552 1.5631 1.4117 0.9621 1.6688 0.9771 0.9618 1.8333 0.9644 0.9784 0.9624 0.9939 0.9641 1.8431 0.9804 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 2 2 3 7 5 5 5 8 8 11 7 4 4 10 5 5 14 4 4 16 15 6 6 6 8 8 16 10 10 20 7 6 6 6 23 23 24 12 12 26 22 1 1 1 5 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 26 26 13 8 11 20 11 20 20 17 10 12 12 14 23 23 16 28 28 17 8 16 18 16 18 18 20 21 21 19 23 24 27 24 27 27 26 27 27 25 106.4728 126.735 123.0752 155.9084 101.0116 119.2936 94.4318 106.9062 113.104 120.4223 163.6994 107.9353 109.2627 110.4268 107.8661 112.9343 127.3593 115.0914 128.1828 109.2337 159.2918 104.3734 111.3626 106.6233 99.5067 116.5224 117.7258 115.4319 122.9868 108.5507 163.115 101.518 118.4711 106.6329 107.0138 104.1045 117.0306 125.8016 118.5277 110.6493 162.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 17 9 9 13 1 9 17 9 9 13 4 6 10 12 23 26 4 6 10 12 23 15 22 19 25 22 25 15 22 19 25 22 5 4 6 5 4 28 5 4 6 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.2148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.2663 172.2398 175.9826 168.8216 182.1137 180.362 192.4712 179.3843 182.0526 170.9487 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 2 2 3 3 10 10 12 12 13 13 13 7 7 4 4 12 12 4 4 10 10 5 5 5 14 14 14 8 8 8 16 16 16 18 18 18 5 11 20 5 8 11 7 7 7 4 28 15 15 15 10 21 6 23 24 12 1 1 1 1 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 15 15 16 16 16 19 19 22 22 22 25 25 25 25 25 15 15 15 15 7 7 7 13 13 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 20 20 20 17 17 17 16 16 17 17 17 20 20 27 27 27 27 12 27 12 27 16 28 16 28 8 11 20 14 23 20 21 20 21 26 27 26 27 6 24 27 6 24 27 23 24 27 23 24 27 23 24 27 17 17 17 19 19 19 6 16 18 17 17 6 8 18 7 7 25 25 25 22 57.2496 -98.3098 -98.3348 106.1059 70.0713 -143.5027 -46.6369 99.789 -17.208 -133.8793 97.3769 -150.9064 -4.9442 -36.9464 99.1414 79.8019 -144.1102 -106.7521 45.6172 136.2127 -71.4179 20.6348 143.937 -87.3897 155.6185 -81.0793 47.594 -17.2218 -133.281 89.5607 -119.5598 124.381 -12.7773 105.347 -10.7123 -147.8705 34.9942 160.4534 -64.7123 -53.9855 49.9808 178.0901 -21.1139 93.9854 -138.3688 -21.5798 -173.9929 65.4765 -44.1427 -170.9776 -38.9241 178.3753 -48.2534 58.6007 176.4333 25.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0244415616 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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3.70833 3.72881 3.75208 3.76226 3.76403 3.77181 3.77916 3.78907 3.81040 3.81247 4.81308 4.82733 4.83795 4.84888 4.85905 4.87126 4.89640 4.93329 4.96365 5.19061 5.20839 5.22811 5.25180 5.28909 5.31444 5.33499 5.35342 5.48308 5.50205 5.51530 5.53255 5.53575 5.55203 5.56249 5.61139 5.64423 5.79160 49.71372 49.73082 49.75116 49.76642 49.77166 49.78000 49.79489 49.80083 49.81111 1-A. 0.7927 0.5789 2.1463 2.3601 -2.9276 -45.9286 -36.7301 -5.0354 -0.8453 -1.2154 25.6012 -17.3998 -8.2013 -5.0354 -0.8453 -1.2154 121.9086 5.9230 20.2670 28.9575 -0.5320 -22.5440 -39.1683 10.5719 19.8174 8.4000 -260.4183 -708.3602 -397.9291 -122.1816 -126.3106 -23.2720 16.4054 7.9590 -19.4508 -354.6136 -341.9818 -144.1239 -9.6741 42.4259 -17.9139 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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1.903942 3.112306 0.000000 7.340421 7.938673 7.953397 3.710658 2.302416 2.298007 0.981092 0.000000 4.670392 5.109723 5.255278 1.007446 4.629580 3.989591 4.200491 4.033993 0.000000 5.334837 5.883814 5.821925 1.633249 4.055566 4.082288 3.550839 3.597262 1.012187 0.000000 8.581047 9.245533 9.101592 4.854998 2.520027 3.800797 0.964047 1.562699 5.048562 4.363179 0.000000 3.736670 4.257767 4.339972 1.682190 4.411346 3.675207 4.396816 4.181950 1.055187 1.698075 5.323306 0.000000 6.426105 7.251492 6.764083 5.122892 0.973721 3.260247 2.820987 3.039074 4.897186 4.450683 3.461988 4.470252 0.000000 6.531534 7.417306 6.736635 5.630067 1.564807 4.165833 3.424660 3.821741 5.249042 4.729313 4.018301 4.800828 0.962113 0.000000 6.212695 6.445835 7.019883 1.576667 5.139282 3.218064 4.079354 3.440732 2.573221 2.974927 4.690963 3.057101 5.564564 6.261338 0.000000 6.352760 6.644724 7.172321 2.178808 4.605042 2.378274 3.599002 2.806768 3.066154 3.344364 4.190288 3.329838 5.008713 5.795558 0.977102 0.000000 6.668623 7.114350 7.426997 3.468528 3.446292 0.987900 2.799261 1.844029 4.048279 4.070878 3.347762 3.988757 3.771251 4.685252 2.768868 1.833252 0.000000 7.374059 7.774386 8.157346 4.333787 4.036105 1.565570 3.394147 2.432820 4.976735 5.021643 3.742369 4.908603 4.326887 5.278370 3.412376 2.436348 0.964354 0.000000 6.526943 7.189002 6.905210 2.992991 3.387717 4.487509 2.770399 3.229506 2.569601 1.563081 3.430343 3.072470 3.999070 4.147252 3.943567 4.101109 4.379466 5.277336 0.000000 6.973511 7.646848 7.407402 3.259687 2.733378 3.985462 1.819604 2.382127 3.079226 2.171141 2.452933 3.499914 3.498494 3.780355 3.860277 3.809136 3.786194 4.616878 0.978359 0.000000 7.270861 7.917320 7.596230 3.647178 4.106929 5.388448 3.351255 3.919249 3.226817 2.237776 3.816636 3.859224 4.775392 4.830277 4.561491 4.813156 5.196277 6.059263 0.962448 1.575638 0.000000 4.814957 5.441178 5.427021 4.173607 3.082650 1.763841 3.924805 3.446368 4.200288 4.329145 4.740342 3.491208 2.643899 3.356467 4.389822 3.775496 2.731540 3.249695 4.783335 4.477448 5.740015 0.000000 5.281451 6.013994 5.769482 4.481630 2.235957 2.190650 3.448170 3.189273 4.382226 4.287307 4.241087 3.739532 1.668819 2.378908 4.822016 4.217942 3.026573 3.580650 4.428231 4.057187 5.351683 0.993856 0.000000 4.985009 5.568114 5.575074 5.038257 3.751822 2.379487 4.736159 4.232929 5.082276 5.268451 5.485845 4.307442 3.164001 3.819715 5.165073 4.505744 3.358006 3.660863 5.733627 5.412997 6.687846 0.964102 1.574158 0.000000 2.718082 3.391464 3.335138 2.936210 4.408721 3.606985 4.916368 4.657830 2.465047 2.955116 5.878286 1.411725 4.158516 4.443540 4.016092 4.037267 4.233666 5.067395 4.048246 4.346518 4.906599 2.787895 3.130948 3.412147 0.000000 1.738130 2.439456 2.403420 3.651942 5.286437 4.396592 5.891377 5.620796 3.160887 3.757099 6.853649 2.138544 4.935675 5.143771 4.732189 4.812135 5.073406 5.852987 4.914757 5.285217 5.724706 3.414021 3.832682 3.839490 0.980379 0.000000 3.190824 3.859359 3.831342 3.291393 3.918605 2.892949 4.582648 4.236867 3.030816 3.405912 5.526921 2.064047 3.568157 3.977702 4.061677 3.847419 3.662142 4.419874 4.298631 4.383579 5.226170 1.843082 2.297273 2.437528 0.975599 1.608577 0.000000 6.620450 6.722771 7.472679 2.299104 6.058618 3.873181 4.952285 4.262515 3.298548 3.812867 5.492479 3.775447 6.466006 7.187715 0.961826 1.580828 3.386522 3.845598 4.838803 4.780152 5.391239 5.093635 5.625194 5.783909 4.684970 5.287540 4.750836 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:4.715,-.3574,-.1774;5.3333,.1287,.3783;5.2235,-.6918,-.9241;.2385,2.193,.1823;-1.9546,-1.8953,-.9809;-.8711,-.7995,1.8063;-2.8963,-.3102,-.5057;-2.599,-.1862,.421;.6643,1.911,-.6861;-.0766,1.6816,-1.3365;-3.8602,-.3204,-.4919;1.2783,1.0699,-.5158;-1.2707,-2.5829,-.8935;-1.0769,-2.92,-1.7735;-.5957,2.3926,1.5052;-.975,1.5752,1.8831;-1.5957,-.1477,1.9677;-2.041,-.4249,2.7769;-1.2958,1.2007,-2.1882;-2.0029,.7443,-1.6893;-1.7037,1.7419,-2.8716;.3269,-1.8793,1.0922;-.183,-2.2663,.3319;.6517,-2.6183,1.6193;2.0094,-.1086,-.2518;2.9862,-.1803,-.2104;1.5901,-.8063,.286;-.4481,3.0292,2.2109; 0.7750816 0.4892169 0.4345387 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 2.19D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 3.11877955e-01 2.27746920e-01 8.44419186e-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 0.000179759 -0.001508893 0.002976773 0.002567014 0.002815073 -0.001537918 -0.002871901 -0.000341802 -0.003025073 -0.001375980 0.001137009 0.000011596 0.002052764 0.000121788 0.003279164 -0.001026371 -0.001137606 -0.001780540 -0.003210005 0.002149600 -0.001893152 0.002465051 -0.001804085 -0.001398375 -0.000041405 0.000754477 0.000805802 0.001034552 0.000450380 -0.001829730 0.000849677 -0.001332746 0.003034851 0.001301548 0.000859848 0.001537233 0.000390501 -0.000961679 -0.001662706 -0.002543795 0.002624894 0.000859622 -0.000804114 0.001653751 0.000909210 -0.000272951 -0.003303406 0.000285706 0.000130864 0.003726432 0.002034957 0.001499127 -0.002947147 -0.000281843 -0.000748805 0.000320351 -0.001502946 0.000035429 -0.002209616 0.001898562 -0.000523530 0.002250440 0.002693209 0.001031841 0.002304711 -0.000382462 -0.000980499 -0.000963710 -0.000056263 -0.000895774 -0.002211059 -0.002068275 -0.001026560 0.000086021 -0.000790577 -0.000449306 -0.000207689 -0.000650735 -0.000275037 -0.002372692 -0.000178120 0.003507904 0.000047355 -0.001287969 0.003726432 0.001718644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662153124233 -688.662153372453 -0.000000248220 -688.662153370710 0.000000001743 -688.662153376868 -0.000000006158 -688.662153377014 -0.000000000146 -688.662153377015 -0.000000000001 -688.662153377 6 6.864538679850e+02 -2.806699538716e+03 8.363742695031e+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) PT14245.200S Tue Aug 1 12:22:38 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 -0.589197 0.296321 0.300972 0.466093 0.337766 0.364688 -0.715847 0.370076 -0.650198 0.455120 0.333204 0.497046 -0.575110 0.282098 -0.652084 0.368303 -0.677922 0.327018 -0.687569 0.395534 0.326787 -0.749973 0.449275 0.319679 -0.738930 0.474566 0.361403 0.310880 1.00000 -19.29637 -19.28111 -19.27772 -19.27076 -19.26614 -19.26501 -19.26328 -19.25539 -19.24906 -1.20420 -1.17570 -1.16527 -1.16000 -1.15371 -1.15198 -1.14966 -1.14005 -1.13298 -0.70767 -0.70683 -0.69981 -0.68853 -0.68548 -0.68177 -0.68071 -0.67436 -0.67239 -0.66746 -0.58127 -0.57426 -0.55848 -0.54675 -0.54065 -0.53032 -0.51629 -0.51080 -0.49690 -0.48187 -0.47372 -0.46882 -0.46231 -0.46155 -0.45492 -0.45077 -0.45059 -0.13218 -0.09780 -0.09230 -0.08672 -0.07575 -0.06187 -0.05342 -0.03077 -0.01703 -0.00977 -0.00663 -0.00367 0.00317 0.01061 0.01312 0.02010 0.02055 0.02894 0.03348 0.04247 0.05083 0.05920 0.06279 0.06731 0.07886 0.08320 0.09055 0.10088 0.10605 0.10930 0.11018 0.11752 0.11921 0.12469 0.12778 0.13009 0.13579 0.14673 0.15212 0.15884 0.16928 0.17177 0.18281 0.18733 0.19840 0.20165 0.21141 0.22635 0.23519 0.24222 0.27353 0.29139 0.30650 0.32115 0.33506 0.36864 0.38055 0.38391 0.39078 0.39219 0.40354 0.41880 0.42681 0.42961 0.44558 0.45573 0.45648 0.47143 0.47512 0.48416 0.50508 0.52622 0.54351 0.57333 0.77668 0.79351 0.80600 0.80893 0.83366 0.85106 0.86082 0.86762 0.87308 0.88121 0.88292 0.88739 0.89398 0.90674 0.90973 0.91765 0.92523 0.92816 0.94032 0.94286 0.95000 0.96578 0.97060 0.97851 0.99024 1.00212 1.01522 1.08530 1.10385 1.12561 1.12777 1.13128 1.13530 1.15050 1.16085 1.16892 1.18085 1.18780 1.19222 1.21457 1.22754 1.24410 1.24994 1.25398 1.28223 1.28638 1.31431 1.32281 1.32857 1.34567 1.36598 1.37321 1.40916 1.41968 1.42349 1.43452 1.45657 1.46156 1.47746 1.48768 1.51960 1.52570 1.53509 1.57607 1.58608 1.60851 1.61862 1.64014 1.65217 1.67527 1.73230 1.78248 1.83758 1.85076 1.88295 1.88861 1.89607 1.90135 1.90280 1.90722 1.95739 2.04181 2.11175 2.12570 2.13611 2.14011 2.14641 2.16322 2.18105 2.20821 2.23310 2.23909 2.24406 2.26960 2.33512 2.33794 2.34695 2.39527 2.41753 2.43167 2.44101 2.49023 2.51034 2.52846 2.53648 2.60039 2.61338 2.63273 2.64241 2.65847 2.69008 2.74580 2.94038 2.94233 2.95617 2.96489 2.98242 2.98875 2.99628 3.00270 3.00427 3.00894 3.01471 3.01826 3.02985 3.03803 3.06539 3.06776 3.13813 3.15353 3.15704 3.16945 3.17662 3.18305 3.18724 3.19359 3.20494 3.22338 3.53779 3.56222 3.56402 3.57092 3.57498 3.58782 3.59960 3.60239 3.63907 3.69824 3.72833 3.74171 3.75997 3.76626 3.77218 3.77579 3.78348 3.80048 3.81441 4.80894 4.82377 4.83015 4.84435 4.86090 4.88002 4.89672 4.93133 4.93790 5.18893 5.20358 5.22588 5.24767 5.27729 5.31354 5.33576 5.34908 5.48908 5.50437 5.50817 5.52982 5.53638 5.53821 5.55933 5.62085 5.62339 5.76108 49.71617 49.73151 49.74482 49.76427 49.76935 49.77675 49.79016 49.79728 49.81741 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 -0.618152 0.307792 0.303672 0.458887 0.364496 0.361776 -0.675699 0.352523 -0.630514 0.463906 0.317679 0.518356 -0.647189 0.304849 -0.677533 0.373139 -0.671811 0.320082 -0.677489 0.391566 0.323782 -0.728626 0.430413 0.319288 -0.815572 0.516252 0.384575 0.329550 1.00000 -1.43276797e-02 -1.85636068e-01 6.97752995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0364 -0.4718 1.7735 1.8356 -0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315 23.9268 -16.2284 -7.6984 -3.2324 0.5162 1.7315 143.8048 -0.5218 16.2594 1.8147 -6.3211 -19.9823 -31.9521 7.7319 9.7725 11.0911 -129.0402 -757.5342 -416.2564 -8.6013 -56.5127 -45.4054 62.3438 -10.8353 -7.0384 -446.6252 -265.2351 -96.4343 20.6217 36.4860 -29.9514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6621534 3.874E-9 5.859E-6 -7.3690847,-6.8526563,14.221741,-4.8798732,3.3923393,-8.2395132 C01 [X(H19O9)] 0.2946447 -0.592004 -0.2902431 -0.000012309 0.000002217 0.000005320 -0.000000187 -0.000001925 0.000004257 0.000006202 -0.000001740 -0.000007873 -0.000002086 0.000003600 0.000007271 -0.000001050 0.000007058 0.000003828 0.000011401 0.000000653 -0.000003747 -0.000006724 0.000000400 -0.000004912 0.000009693 -0.000008926 0.000006866 -0.000005431 -0.000009007 -0.000017843 0.000004500 0.000001390 0.000002097 -0.000000931 0.000000041 -0.000003053 0.000002836 0.000007995 0.000010311 0.000001918 -0.000003956 -0.000004606 0.000002397 -0.000001249 0.000002454 0.000008506 -0.000004348 0.000007128 -0.000007756 0.000006049 -0.000004335 -0.000004630 0.000002461 0.000005143 -0.000005005 -0.000000091 -0.000002452 -0.000007813 -0.000009159 -0.000004137 0.000005742 0.000012835 0.000004038 0.000003343 -0.000000020 -0.000002521 -0.000004376 -0.000008659 0.000007514 -0.000001818 0.000005115 -0.000006357 0.000003086 0.000003919 0.000000367 -0.000001138 -0.000003799 -0.000012902 0.000007006 -0.000001541 0.000002428 -0.000002048 -0.000001890 0.000007462 -0.000003329 0.000002578 -0.000001747 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:-.995,1.7819,-4.2723;-.3582,1.9552,-4.9737;-1.7875,2.2831,-4.493;1.8002,1.3233,.0461;-1.7731,-1.2999,1.8425;.6624,-2.0705,-.0596;-.129,-1.0173,2.7602;.5044,-1.4475,2.1467;.9833,1.9061,-.0435;.5016,1.9066,.8467;.0028,-1.4193,3.6264;.359,1.5166,-.7998;-2.3405,-1.5105,1.0797;-3.1755,-1.0469,1.1961;2.8929,.2188,.3144;2.5515,-.6943,.3804;1.3631,-2.0665,.6368;1.7154,-2.9632,.6788;-.2343,1.6958,2.2095;-.1779,.7929,2.5821;-.189,2.3289,2.933;-.777,-1.7762,-1.0357;-1.48,-1.7064,-.3366;-1.0607,-2.4595,-1.6538;-.4822,.9018,-1.7523;-.6444,1.221,-2.665;-.6264,-.0613,-1.694;3.8031,.1953,.0045; Gaussian 16 GINC-CIBELES2-164 LAMSABHI Optimization basicity/ CONF70 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.995,1.7819,-4.2723;-.3582,1.9552,-4.9737;-1.7875,2.2831,-4.493;1.8002,1.3233,.0461;-1.7731,-1.2999,1.8425;.6624,-2.0705,-.0596;-.129,-1.0173,2.7602;.5044,-1.4475,2.1467;.9833,1.9061,-.0435;.5016,1.9066,.8467;.0028,-1.4193,3.6264;.359,1.5166,-.7998;-2.3405,-1.5105,1.0797;-3.1755,-1.0469,1.1961;2.8929,.2188,.3144;2.5515,-.6943,.3804;1.3631,-2.0665,.6368;1.7154,-2.9632,.6788;-.2343,1.6958,2.2095;-.1779,.7929,2.5821;-.189,2.3289,2.933;-.777,-1.7762,-1.0357;-1.48,-1.7064,-.3366;-1.0607,-2.4595,-1.6538;-.4822,.9019,-1.7523;-.6444,1.221,-2.665;-.6264,-.0613,-1.694;3.8031,.1953,.0045; Optimization basicity/ CONF70 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF70/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 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 7 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9631 0.9633 1.7381 1.0074 1.5767 1.9039 0.9737 0.9879 1.7638 0.9811 0.964 1.8196 1.844 1.0122 1.0552 1.5631 1.4117 0.9621 1.6688 0.9771 0.9618 1.8333 0.9644 0.9784 0.9624 0.9939 0.9641 1.8431 0.9804 0.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 2 2 3 7 5 5 5 8 8 11 7 4 4 10 5 5 14 4 4 16 15 6 6 6 8 8 16 10 10 20 7 6 6 6 23 23 24 12 12 26 22 1 1 1 5 7 7 7 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 26 26 13 8 11 20 11 20 20 17 10 12 12 14 23 23 16 28 28 17 8 16 18 16 18 18 20 21 21 19 23 24 27 24 27 27 26 27 27 25 106.4728 126.735 123.0752 155.9084 101.0116 119.2936 94.4318 106.9062 113.104 120.4223 163.6994 107.9353 109.2627 110.4268 107.8661 112.9343 127.3593 115.0914 128.1828 109.2337 159.2918 104.3734 111.3626 106.6233 99.5067 116.5224 117.7258 115.4319 122.9868 108.5507 163.115 101.518 118.4711 106.6329 107.0138 104.1045 117.0306 125.8016 118.5277 110.6493 162.1765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 17 9 9 13 1 9 17 9 9 13 1 4 6 10 12 23 26 4 6 10 12 23 26 15 22 19 25 22 25 15 22 19 25 22 25 5 4 6 5 4 28 5 4 6 5 4 28 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.2148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.2663 172.2398 175.9826 168.8216 182.1137 180.362 192.4712 179.3843 182.0526 170.9487 180.1173 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 13 13 13 7 7 4 4 12 12 4 4 10 10 5 5 5 14 14 14 8 8 8 16 16 16 18 18 18 5 11 20 5 8 11 7 7 7 4 28 15 15 15 10 21 6 23 24 12 26 1 1 1 1 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 15 15 16 16 16 19 19 22 22 22 25 25 25 25 25 25 15 15 15 15 7 7 7 13 13 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 8 8 8 20 20 20 17 17 17 16 16 17 17 17 20 20 27 27 27 27 27 12 27 12 27 16 28 16 28 8 11 20 14 23 20 21 20 21 26 27 26 27 6 24 27 6 24 27 23 24 27 23 24 27 23 24 27 17 17 17 19 19 19 6 16 18 17 17 6 8 18 7 7 25 25 25 22 22 57.2496 -98.3098 -98.3348 106.1059 70.0713 -143.5027 -46.6369 99.789 -17.208 -133.8793 97.3769 -150.9064 -4.9442 -36.9464 99.1414 79.8019 -144.1102 -106.7521 45.6172 136.2127 -71.4179 20.6348 143.937 -87.3897 155.6185 -81.0793 47.594 -17.2218 -133.281 89.5607 -119.5598 124.381 -12.7773 105.347 -10.7123 -147.8705 34.9942 160.4534 -64.7123 -53.9855 49.9808 178.0901 -21.1139 93.9854 -138.3688 -21.5798 -173.9929 65.4765 -44.1427 -170.9776 -38.9241 178.3753 -48.2534 58.6007 176.4333 25.9527 -177.6442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00026 0.00033 0.00037 0.00040 0.00047 0.00073 0.00095 0.00113 0.00163 0.00173 0.00187 0.00297 0.00348 0.00437 0.00466 0.00536 0.00668 0.00714 0.00766 0.00786 0.00861 0.00938 0.00981 0.01034 0.01137 0.01158 0.01210 0.01281 0.01301 0.01381 0.01469 0.01503 0.01647 0.01732 0.01743 0.01849 0.01909 0.01984 0.02080 0.02222 0.02291 0.02472 0.02542 0.02648 0.03156 0.03341 0.04009 0.04282 0.04857 0.05740 0.06026 0.06078 0.06191 0.07273 0.07866 0.08012 0.08280 0.10174 0.30032 0.36551 0.37326 0.40970 0.42347 0.44784 0.45842 0.46585 0.47713 0.48231 0.48774 0.53202 0.53297 0.53352 0.53470 0.53925 0.54004 0.54043 0.54166 Angle between quadratic step and forces= 78.11 degrees. 1 2 3 0.00121822 0.00000209 0.00000000 0.00000150 0.00000083 0.00000083 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 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 1.81991 1.82031 3.28459 1.90380 2.97947 3.59793 1.84007 1.86686 3.33318 1.85400 1.82179 3.43855 3.48471 1.91276 1.99401 2.95380 2.66777 1.81813 3.15361 1.84645 1.81759 3.46434 1.82237 1.84883 1.81876 1.87812 1.82189 3.48292 1.85265 1.84362 1.85830 2.21194 2.14807 2.72111 1.76299 2.08207 1.64814 1.86586 1.97404 2.10177 2.85709 1.88383 1.90699 1.92731 1.88262 1.97107 2.22284 2.00872 2.23721 1.90649 2.78017 1.82166 1.94364 1.86093 1.73672 2.03370 2.05470 2.01467 2.14652 1.89457 2.84689 1.77182 2.06771 1.86110 1.86774 1.81697 2.04257 2.19565 2.06870 1.93120 2.83051 2.95335 3.00661 3.00615 3.07148 2.94649 3.17848 3.14791 3.35926 3.13085 3.17742 2.98362 3.14364 0.99919 -1.71583 -1.71627 1.85190 1.22298 -2.50459 -0.81397 1.74165 -0.30034 -2.33663 1.69955 -2.63381 -0.08629 -0.64484 1.73034 1.39281 -2.51520 -1.86318 0.79617 2.37736 -1.24648 0.36015 2.51217 -1.52524 2.71606 -1.41510 0.83067 -0.30058 -2.32619 1.56313 -2.08671 2.17086 -0.22301 1.83865 -0.18696 -2.58083 0.61076 2.80044 -1.12944 -0.94222 0.87233 3.10826 -0.36851 1.64036 -2.41499 -0.37664 -3.03675 1.14278 -0.77044 -2.98412 -0.67935 3.11324 -0.84218 1.02278 3.07934 0.45296 -3.10048 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 -0.00018 -0.00023 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00040 0.00010 0.00003 -0.00025 -0.00007 0.00037 -0.00001 0.00002 0.00002 0.00001 -0.00019 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00033 -0.00004 -0.00002 -0.00003 -0.00101 0.00114 0.00015 0.00024 -0.00041 -0.00004 -0.00002 0.00029 -0.00001 -0.00054 -0.00015 0.00001 0.00002 0.00001 0.00001 0.00036 -0.00075 -0.00106 -0.00012 0.00049 0.00018 0.00036 -0.00008 -0.00043 -0.00001 0.00002 -0.00020 -0.00061 -0.00008 -0.00034 0.00030 0.00020 -0.00072 0.00007 0.00025 0.00000 0.00110 0.00078 0.00026 0.00023 -0.00004 0.00033 0.00002 0.00006 -0.00024 -0.00056 0.00023 0.00015 -0.00023 0.00046 -0.00020 0.00002 0.00463 -0.00040 0.00430 -0.00074 0.00125 -0.00277 0.00130 -0.00272 0.00116 0.00122 0.00149 -0.00208 -0.00148 0.00044 -0.00091 0.00039 -0.00096 -0.00392 0.00150 -0.00370 0.00172 0.00008 0.00044 0.00077 0.00062 0.00097 0.00131 0.00035 0.00002 0.00056 0.00066 0.00033 0.00087 0.00032 -0.00000 0.00054 0.00094 0.00058 0.00079 0.00165 0.00195 0.00221 -0.00106 -0.00077 -0.00108 -0.00317 0.00037 0.00197 0.00186 0.00220 -0.00205 -0.00073 0.00288 0.00305 0.00332 -0.00439 0.00061 -0.00000 -0.00001 -0.00001 0.00008 -0.00018 -0.00023 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00040 0.00010 0.00003 -0.00025 -0.00007 0.00037 -0.00001 0.00002 0.00002 0.00001 -0.00018 -0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00033 -0.00004 -0.00002 -0.00003 -0.00101 0.00114 0.00015 0.00024 -0.00041 -0.00004 -0.00002 0.00029 -0.00001 -0.00054 -0.00015 0.00001 0.00002 0.00001 0.00001 0.00036 -0.00075 -0.00106 -0.00012 0.00049 0.00018 0.00036 -0.00008 -0.00043 -0.00001 0.00002 -0.00020 -0.00061 -0.00008 -0.00034 0.00030 0.00020 -0.00072 0.00007 0.00026 0.00000 0.00110 0.00077 0.00025 0.00023 -0.00004 0.00033 0.00002 0.00006 -0.00024 -0.00056 0.00023 0.00015 -0.00023 0.00046 -0.00020 0.00002 0.00463 -0.00040 0.00430 -0.00074 0.00125 -0.00277 0.00130 -0.00272 0.00116 0.00122 0.00149 -0.00208 -0.00148 0.00044 -0.00091 0.00039 -0.00096 -0.00393 0.00150 -0.00371 0.00172 0.00008 0.00044 0.00077 0.00062 0.00097 0.00131 0.00035 0.00002 0.00056 0.00066 0.00033 0.00087 0.00032 -0.00000 0.00054 0.00094 0.00058 0.00079 0.00165 0.00195 0.00221 -0.00106 -0.00077 -0.00108 -0.00317 0.00037 0.00197 0.00186 0.00220 -0.00205 -0.00073 0.00288 0.00305 0.00332 -0.00439 0.00061 1.81990 1.82030 3.28458 1.90388 2.97929 3.59770 1.84008 1.86685 3.33320 1.85400 1.82178 3.43895 3.48481 1.91279 1.99376 2.95372 2.66815 1.81812 3.15363 1.84648 1.81760 3.46416 1.82236 1.84881 1.81877 1.87809 1.82188 3.48259 1.85261 1.84360 1.85827 2.21093 2.14921 2.72126 1.76322 2.08166 1.64811 1.86584 1.97432 2.10176 2.85656 1.88368 1.90701 1.92733 1.88262 1.97109 2.22320 2.00798 2.23615 1.90636 2.78066 1.82184 1.94400 1.86085 1.73629 2.03369 2.05472 2.01447 2.14591 1.89449 2.84656 1.77212 2.06791 1.86038 1.86781 1.81722 2.04257 2.19675 2.06947 1.93145 2.83074 2.95332 3.00694 3.00617 3.07154 2.94625 3.17793 3.14814 3.35940 3.13062 3.17788 2.98342 3.14366 1.00383 -1.71623 -1.71197 1.85116 1.22423 -2.50736 -0.81267 1.73892 -0.29918 -2.33541 1.70104 -2.63590 -0.08777 -0.64440 1.72943 1.39319 -2.51616 -1.86710 0.79767 2.37365 -1.24476 0.36023 2.51261 -1.52447 2.71667 -1.41413 0.83198 -0.30023 -2.32617 1.56369 -2.08606 2.17119 -0.22213 1.83897 -0.18697 -2.58029 0.61170 2.80102 -1.12865 -0.94057 0.87428 3.11047 -0.36956 1.63958 -2.41607 -0.37980 -3.03638 1.14475 -0.76857 -2.98192 -0.68141 3.11250 -0.83931 1.02582 3.08266 0.44857 -3.09987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.005907 0.001218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.286791e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 595.2323955024 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) -0.0231476517 0.000000 0.963053 0.000000 0.963268 1.543198 0.000000 5.164570 5.500608 5.864859 0.000000 6.891596 7.684897 7.278536 4.782907 0.000000 5.944381 6.433985 6.679185 3.581044 3.184819 0.000000 7.618532 8.288605 8.139563 4.070163 1.903942 3.112306 0.000000 7.340421 7.938673 7.953397 3.710658 2.302416 2.298007 0.981092 0.000000 4.670392 5.109723 5.255278 1.007446 4.629580 3.989591 4.200491 4.033993 0.000000 5.334837 5.883814 5.821925 1.633249 4.055566 4.082288 3.550839 3.597262 1.012187 0.000000 8.581047 9.245533 9.101592 4.854998 2.520027 3.800797 0.964047 1.562699 5.048562 4.363179 0.000000 3.736670 4.257767 4.339972 1.682190 4.411346 3.675207 4.396816 4.181950 1.055187 1.698075 5.323306 0.000000 6.426105 7.251492 6.764083 5.122892 0.973721 3.260247 2.820987 3.039074 4.897186 4.450683 3.461988 4.470252 0.000000 6.531534 7.417306 6.736635 5.630067 1.564807 4.165833 3.424660 3.821741 5.249042 4.729313 4.018301 4.800828 0.962113 0.000000 6.212695 6.445835 7.019883 1.576667 5.139282 3.218064 4.079354 3.440732 2.573221 2.974927 4.690963 3.057101 5.564564 6.261338 0.000000 6.352760 6.644724 7.172321 2.178808 4.605042 2.378274 3.599002 2.806768 3.066154 3.344364 4.190288 3.329838 5.008713 5.795558 0.977102 0.000000 6.668623 7.114350 7.426997 3.468528 3.446292 0.987900 2.799261 1.844029 4.048279 4.070878 3.347762 3.988757 3.771251 4.685252 2.768868 1.833252 0.000000 7.374059 7.774386 8.157346 4.333787 4.036105 1.565570 3.394147 2.432820 4.976735 5.021643 3.742369 4.908603 4.326887 5.278370 3.412376 2.436348 0.964354 0.000000 6.526943 7.189002 6.905210 2.992991 3.387717 4.487509 2.770399 3.229506 2.569601 1.563081 3.430343 3.072470 3.999070 4.147252 3.943567 4.101109 4.379466 5.277336 0.000000 6.973511 7.646848 7.407402 3.259687 2.733378 3.985462 1.819604 2.382127 3.079226 2.171141 2.452933 3.499914 3.498494 3.780355 3.860277 3.809136 3.786194 4.616878 0.978359 0.000000 7.270861 7.917320 7.596230 3.647178 4.106929 5.388448 3.351255 3.919249 3.226817 2.237776 3.816636 3.859224 4.775392 4.830277 4.561491 4.813156 5.196277 6.059263 0.962448 1.575638 0.000000 4.814957 5.441178 5.427021 4.173607 3.082650 1.763841 3.924805 3.446368 4.200288 4.329145 4.740342 3.491208 2.643899 3.356467 4.389822 3.775496 2.731540 3.249695 4.783335 4.477448 5.740015 0.000000 5.281451 6.013994 5.769482 4.481630 2.235957 2.190650 3.448170 3.189273 4.382226 4.287307 4.241087 3.739532 1.668819 2.378908 4.822016 4.217942 3.026573 3.580650 4.428231 4.057187 5.351683 0.993856 0.000000 4.985009 5.568114 5.575074 5.038257 3.751822 2.379487 4.736159 4.232929 5.082276 5.268451 5.485845 4.307442 3.164001 3.819715 5.165073 4.505744 3.358006 3.660863 5.733627 5.412997 6.687846 0.964102 1.574158 0.000000 2.718082 3.391464 3.335138 2.936210 4.408721 3.606985 4.916368 4.657830 2.465047 2.955116 5.878286 1.411725 4.158516 4.443540 4.016092 4.037267 4.233666 5.067395 4.048246 4.346518 4.906599 2.787895 3.130948 3.412147 0.000000 1.738130 2.439456 2.403420 3.651942 5.286437 4.396592 5.891377 5.620796 3.160887 3.757099 6.853649 2.138544 4.935675 5.143771 4.732189 4.812135 5.073406 5.852987 4.914757 5.285217 5.724706 3.414021 3.832682 3.839490 0.980379 0.000000 3.190824 3.859359 3.831342 3.291393 3.918605 2.892949 4.582648 4.236867 3.030816 3.405912 5.526921 2.064047 3.568157 3.977702 4.061677 3.847419 3.662142 4.419874 4.298631 4.383579 5.226170 1.843082 2.297273 2.437528 0.975599 1.608577 0.000000 6.620450 6.722771 7.472679 2.299104 6.058618 3.873181 4.952285 4.262515 3.298548 3.812867 5.492479 3.775447 6.466006 7.187715 0.961826 1.580828 3.386522 3.845598 4.838803 4.780152 5.391239 5.093635 5.625194 5.783909 4.684970 5.287540 4.750836 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:4.715,-.3574,-.1774;5.3333,.1287,.3783;5.2235,-.6918,-.9241;.2385,2.193,.1823;-1.9546,-1.8953,-.9809;-.8711,-.7995,1.8063;-2.8963,-.3102,-.5057;-2.599,-.1862,.421;.6643,1.911,-.6861;-.0766,1.6816,-1.3365;-3.8602,-.3204,-.4919;1.2783,1.0699,-.5158;-1.2707,-2.5829,-.8935;-1.0769,-2.92,-1.7735;-.5957,2.3926,1.5052;-.975,1.5752,1.8831;-1.5957,-.1477,1.9677;-2.041,-.4249,2.7769;-1.2958,1.2007,-2.1882;-2.0029,.7443,-1.6893;-1.7037,1.7419,-2.8716;.3269,-1.8793,1.0922;-.183,-2.2663,.3319;.6517,-2.6183,1.6193;2.0094,-.1086,-.2518;2.9862,-.1803,-.2104;1.5901,-.8063,.286;-.4481,3.0292,2.2109; 0.7750816 0.4892169 0.4345387 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= 2.19D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662153377008 -688.662153377 1 6.864538650179e+02 -2.806699528797e+03 8.363742625514e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.56D+01 1.01D+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= 1.14D+00 1.66D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 9.60D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.42D-05 4.37D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-08 2.44D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.38D-11 5.59D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.52D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.424 -1.533 73.345 0.894 0.899 73.872 89.812 -1.664 84.412 0.569 0.802 88.230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4002.200S Tue Aug 1 12:31:00 2023 -19.29637 -19.28111 -19.27772 -19.27076 -19.26614 -19.26501 -19.26328 -19.25539 -19.24906 -1.20420 -1.17570 -1.16527 -1.16000 -1.15371 -1.15198 -1.14966 -1.14005 -1.13298 -0.70767 -0.70683 -0.69981 -0.68853 -0.68548 -0.68177 -0.68071 -0.67436 -0.67239 -0.66746 -0.58127 -0.57426 -0.55848 -0.54675 -0.54065 -0.53032 -0.51629 -0.51080 -0.49690 -0.48187 -0.47372 -0.46882 -0.46231 -0.46155 -0.45492 -0.45077 -0.45059 -0.13218 -0.09780 -0.09230 -0.08672 -0.07575 -0.06187 -0.05342 -0.03077 -0.01703 -0.00977 -0.00663 -0.00367 0.00317 0.01061 0.01312 0.02010 0.02055 0.02894 0.03348 0.04247 0.05083 0.05920 0.06279 0.06731 0.07886 0.08320 0.09055 0.10088 0.10605 0.10930 0.11018 0.11752 0.11921 0.12469 0.12778 0.13009 0.13579 0.14673 0.15212 0.15884 0.16928 0.17177 0.18281 0.18733 0.19840 0.20165 0.21141 0.22635 0.23519 0.24222 0.27353 0.29139 0.30650 0.32115 0.33506 0.36864 0.38055 0.38391 0.39078 0.39219 0.40354 0.41880 0.42681 0.42961 0.44558 0.45573 0.45648 0.47143 0.47512 0.48416 0.50508 0.52622 0.54351 0.57333 0.77668 0.79351 0.80600 0.80893 0.83366 0.85106 0.86082 0.86762 0.87308 0.88121 0.88292 0.88739 0.89398 0.90674 0.90973 0.91765 0.92523 0.92816 0.94032 0.94286 0.95000 0.96578 0.97060 0.97851 0.99024 1.00212 1.01522 1.08530 1.10385 1.12561 1.12777 1.13128 1.13530 1.15050 1.16085 1.16892 1.18085 1.18780 1.19222 1.21457 1.22754 1.24410 1.24994 1.25398 1.28223 1.28638 1.31431 1.32281 1.32857 1.34567 1.36598 1.37321 1.40916 1.41968 1.42349 1.43452 1.45657 1.46156 1.47746 1.48768 1.51960 1.52570 1.53509 1.57607 1.58608 1.60851 1.61862 1.64014 1.65217 1.67527 1.73229 1.78248 1.83758 1.85076 1.88295 1.88861 1.89607 1.90135 1.90280 1.90722 1.95739 2.04181 2.11175 2.12570 2.13611 2.14011 2.14641 2.16322 2.18105 2.20821 2.23310 2.23909 2.24406 2.26960 2.33512 2.33794 2.34695 2.39527 2.41753 2.43167 2.44101 2.49023 2.51034 2.52846 2.53648 2.60039 2.61338 2.63273 2.64241 2.65847 2.69008 2.74580 2.94038 2.94233 2.95617 2.96489 2.98242 2.98875 2.99628 3.00270 3.00427 3.00894 3.01471 3.01826 3.02985 3.03803 3.06539 3.06776 3.13813 3.15353 3.15704 3.16945 3.17662 3.18305 3.18724 3.19359 3.20494 3.22338 3.53779 3.56222 3.56402 3.57092 3.57498 3.58782 3.59960 3.60239 3.63907 3.69824 3.72833 3.74171 3.75997 3.76626 3.77218 3.77579 3.78348 3.80048 3.81441 4.80894 4.82377 4.83015 4.84435 4.86090 4.88002 4.89672 4.93133 4.93790 5.18893 5.20358 5.22588 5.24767 5.27729 5.31354 5.33576 5.34908 5.48908 5.50437 5.50817 5.52982 5.53638 5.53821 5.55933 5.62085 5.62339 5.76108 49.71617 49.73151 49.74482 49.76427 49.76935 49.77675 49.79016 49.79728 49.81741 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 -0.618152 0.307792 0.303672 0.458887 0.364496 0.361776 -0.675699 0.352523 -0.630514 0.463906 0.317679 0.518356 -0.647189 0.304849 -0.677533 0.373139 -0.671811 0.320082 -0.677489 0.391566 0.323782 -0.728626 0.430413 0.319288 -0.815571 0.516252 0.384575 0.329550 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 -0.006688 -0.005497 0.810634 0.022157 0.025156 0.010047 0.037860 0.021075 0.085256 1.00000 -1.43274385e-02 -1.85636012e-01 6.97752775e-01 8.04243984e+01 -1.53267533e+00 7.33452066e+01 8.93726989e-01 8.98693504e-01 7.38719104e+01 -3.5138 -0.0007 -0.0005 0.0004 1.0650 2.2672 17.5841 33.1268 37.2269 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 17.5794 33.1228 37.2259 42.0617 57.7501 63.5367 73.3919 79.9187 100.9796 106.3915 113.7202 166.6791 182.6564 192.0245 197.3236 203.7099 212.7668 223.9295 240.3026 244.8099 259.7379 264.2268 270.6041 298.4129 320.3624 329.6153 338.9369 394.8770 413.2392 423.9856 444.0886 468.5190 492.1020 535.2231 556.4123 567.8669 643.4142 649.7462 684.6812 698.3490 732.2520 746.3822 792.4812 808.8155 866.7356 962.2456 1039.0791 1069.0484 1407.9009 1625.3896 1629.1869 1633.0726 1640.0009 1646.2379 1659.2200 1669.0455 1672.1190 1720.3467 1755.8080 2265.2335 2931.7470 3072.3407 3253.2189 3384.8022 3499.1853 3506.0132 3559.2982 3586.1380 3612.0480 3649.6644 3814.8480 3847.6851 3852.0836 3855.6967 3877.4421 3884.7960 3887.3260 3911.2796 5.1728 4.6130 5.3547 5.1771 5.9973 5.5559 5.0650 5.8608 5.0408 1.0631 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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 -688.6621534 1.405E-9 5.861E-6 0.2368622 0.2597242 -688.4024292 -688.401485 -688.4781289 -7.3690844,-6.8526558,14.2217401,-4.8798739,3.3923396,-8.2395129 C01 [X(H19O9)] 0.2946446 -0.5920037 -0.2902432 -0.5452517 -0.0217444 -0.0737535 -0.0260419 -0.6140855 -0.0125398 -0.0779396 0.0077468 -0.7527198 0.3125073 0.0172894 -0.0038712 0.0089745 0.3317925 0.0728683 0.0152555 0.0536074 0.2674714 0.3196997 0.0264462 0.0082655 0.0405097 0.3213387 0.0570067 -0.0138115 0.055878 0.2747621 0.8782655 -0.4112742 0.0726777 -0.422383 0.6334252 -0.0739906 0.0637431 -0.0653525 0.2592815 0.5490126 0.0803677 0.1956128 0.0662205 0.2935039 -0.031152 0.1990733 -0.0034601 0.3858285 0.6885296 -0.0620512 0.2892004 -0.0699147 0.2268708 -0.0712964 0.2974086 -0.0584655 0.501098 -0.7181395 -0.0498288 0.0610671 -0.0426047 -0.7517911 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-0.000012929 0.000007013 -0.000001555 0.000002462 -0.000002043 -0.000001866 0.000007456 -0.000003323 0.000002578 -0.000001749 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:-.995,1.7819,-4.2723;-.3582,1.9552,-4.9737;-1.7875,2.2831,-4.493;1.8002,1.3233,.0461;-1.7731,-1.2999,1.8425;.6624,-2.0705,-.0596;-.129,-1.0173,2.7602;.5044,-1.4475,2.1467;.9833,1.9061,-.0435;.5016,1.9066,.8467;.0028,-1.4193,3.6264;.359,1.5166,-.7998;-2.3405,-1.5105,1.0797;-3.1755,-1.0469,1.1961;2.8929,.2188,.3144;2.5515,-.6943,.3804;1.3631,-2.0665,.6368;1.7154,-2.9632,.6788;-.2343,1.6958,2.2095;-.1779,.7929,2.5821;-.189,2.3289,2.933;-.777,-1.7762,-1.0357;-1.48,-1.7064,-.3366;-1.0607,-2.4595,-1.6538;-.4822,.9018,-1.7523;-.6444,1.221,-2.665;-.6264,-.0613,-1.694;3.8031,.1953,.0045; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.995,1.7819,-4.2723;-.3582,1.9552,-4.9737;-1.7875,2.2831,-4.493;1.8002,1.3233,.0461;-1.7731,-1.2999,1.8425;.6624,-2.0705,-.0596;-.129,-1.0173,2.7602;.5044,-1.4475,2.1467;.9833,1.9061,-.0435;.5016,1.9066,.8467;.0028,-1.4193,3.6264;.359,1.5166,-.7998;-2.3405,-1.5105,1.0797;-3.1755,-1.0469,1.1961;2.8929,.2188,.3144;2.5515,-.6943,.3804;1.3631,-2.0665,.6368;1.7154,-2.9632,.6788;-.2343,1.6958,2.2095;-.1779,.7929,2.5821;-.189,2.3289,2.933;-.777,-1.7762,-1.0357;-1.48,-1.7064,-.3366;-1.0607,-2.4595,-1.6538;-.4822,.9019,-1.7523;-.6444,1.221,-2.665;-.6264,-.0613,-1.694;3.8031,.1953,.0045; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF70 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 595.2323955024 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) -0.0231476517 0.000000 0.963053 0.000000 0.963268 1.543198 0.000000 5.164570 5.500608 5.864859 0.000000 6.891596 7.684897 7.278536 4.782907 0.000000 5.944381 6.433985 6.679185 3.581044 3.184819 0.000000 7.618532 8.288605 8.139563 4.070163 1.903942 3.112306 0.000000 7.340421 7.938673 7.953397 3.710658 2.302416 2.298007 0.981092 0.000000 4.670392 5.109723 5.255278 1.007446 4.629580 3.989591 4.200491 4.033993 0.000000 5.334837 5.883814 5.821925 1.633249 4.055566 4.082288 3.550839 3.597262 1.012187 0.000000 8.581047 9.245533 9.101592 4.854998 2.520027 3.800797 0.964047 1.562699 5.048562 4.363179 0.000000 3.736670 4.257767 4.339972 1.682190 4.411346 3.675207 4.396816 4.181950 1.055187 1.698075 5.323306 0.000000 6.426105 7.251492 6.764083 5.122892 0.973721 3.260247 2.820987 3.039074 4.897186 4.450683 3.461988 4.470252 0.000000 6.531534 7.417306 6.736635 5.630067 1.564807 4.165833 3.424660 3.821741 5.249042 4.729313 4.018301 4.800828 0.962113 0.000000 6.212695 6.445835 7.019883 1.576667 5.139282 3.218064 4.079354 3.440732 2.573221 2.974927 4.690963 3.057101 5.564564 6.261338 0.000000 6.352760 6.644724 7.172321 2.178808 4.605042 2.378274 3.599002 2.806768 3.066154 3.344364 4.190288 3.329838 5.008713 5.795558 0.977102 0.000000 6.668623 7.114350 7.426997 3.468528 3.446292 0.987900 2.799261 1.844029 4.048279 4.070878 3.347762 3.988757 3.771251 4.685252 2.768868 1.833252 0.000000 7.374059 7.774386 8.157346 4.333787 4.036105 1.565570 3.394147 2.432820 4.976735 5.021643 3.742369 4.908603 4.326887 5.278370 3.412376 2.436348 0.964354 0.000000 6.526943 7.189002 6.905210 2.992991 3.387717 4.487509 2.770399 3.229506 2.569601 1.563081 3.430343 3.072470 3.999070 4.147252 3.943567 4.101109 4.379466 5.277336 0.000000 6.973511 7.646848 7.407402 3.259687 2.733378 3.985462 1.819604 2.382127 3.079226 2.171141 2.452933 3.499914 3.498494 3.780355 3.860277 3.809136 3.786194 4.616878 0.978359 0.000000 7.270861 7.917320 7.596230 3.647178 4.106929 5.388448 3.351255 3.919249 3.226817 2.237776 3.816636 3.859224 4.775392 4.830277 4.561491 4.813156 5.196277 6.059263 0.962448 1.575638 0.000000 4.814957 5.441178 5.427021 4.173607 3.082650 1.763841 3.924805 3.446368 4.200288 4.329145 4.740342 3.491208 2.643899 3.356467 4.389822 3.775496 2.731540 3.249695 4.783335 4.477448 5.740015 0.000000 5.281451 6.013994 5.769482 4.481630 2.235957 2.190650 3.448170 3.189273 4.382226 4.287307 4.241087 3.739532 1.668819 2.378908 4.822016 4.217942 3.026573 3.580650 4.428231 4.057187 5.351683 0.993856 0.000000 4.985009 5.568114 5.575074 5.038257 3.751822 2.379487 4.736159 4.232929 5.082276 5.268451 5.485845 4.307442 3.164001 3.819715 5.165073 4.505744 3.358006 3.660863 5.733627 5.412997 6.687846 0.964102 1.574158 0.000000 2.718082 3.391464 3.335138 2.936210 4.408721 3.606985 4.916368 4.657830 2.465047 2.955116 5.878286 1.411725 4.158516 4.443540 4.016092 4.037267 4.233666 5.067395 4.048246 4.346518 4.906599 2.787895 3.130948 3.412147 0.000000 1.738130 2.439456 2.403420 3.651942 5.286437 4.396592 5.891377 5.620796 3.160887 3.757099 6.853649 2.138544 4.935675 5.143771 4.732189 4.812135 5.073406 5.852987 4.914757 5.285217 5.724706 3.414021 3.832682 3.839490 0.980379 0.000000 3.190824 3.859359 3.831342 3.291393 3.918605 2.892949 4.582648 4.236867 3.030816 3.405912 5.526921 2.064047 3.568157 3.977702 4.061677 3.847419 3.662142 4.419874 4.298631 4.383579 5.226170 1.843082 2.297273 2.437528 0.975599 1.608577 0.000000 6.620450 6.722771 7.472679 2.299104 6.058618 3.873181 4.952285 4.262515 3.298548 3.812867 5.492479 3.775447 6.466006 7.187715 0.961826 1.580828 3.386522 3.845598 4.838803 4.780152 5.391239 5.093635 5.625194 5.783909 4.684970 5.287540 4.750836 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:4.715,-.3574,-.1774;5.3333,.1287,.3783;5.2235,-.6918,-.9241;.2385,2.193,.1823;-1.9546,-1.8953,-.9809;-.8711,-.7995,1.8063;-2.8963,-.3102,-.5057;-2.599,-.1862,.421;.6643,1.911,-.6861;-.0766,1.6816,-1.3365;-3.8602,-.3204,-.4919;1.2783,1.0699,-.5158;-1.2707,-2.5829,-.8935;-1.0769,-2.92,-1.7735;-.5957,2.3926,1.5052;-.975,1.5752,1.8831;-1.5957,-.1477,1.9677;-2.041,-.4249,2.7769;-1.2958,1.2007,-2.1882;-2.0029,.7443,-1.6893;-1.7037,1.7419,-2.8716;.3269,-1.8793,1.0922;-.183,-2.2663,.3319;.6517,-2.6183,1.6193;2.0094,-.1086,-.2518;2.9862,-.1803,-.2104;1.5901,-.8063,.286;-.4481,3.0292,2.2109; 0.7750816 0.4892169 0.4345387 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= 2.19D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662153377021 -688.662153377 1 6.864538690167e+02 -2.806699530296e+03 8.363742600516e+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. PT50.600S Tue Aug 1 12:31:06 2023 -19.29637 -19.28111 -19.27772 -19.27076 -19.26614 -19.26502 -19.26328 -19.25539 -19.24906 -1.20420 -1.17570 -1.16527 -1.16000 -1.15371 -1.15198 -1.14966 -1.14005 -1.13298 -0.70767 -0.70683 -0.69981 -0.68853 -0.68548 -0.68177 -0.68071 -0.67436 -0.67239 -0.66746 -0.58127 -0.57426 -0.55848 -0.54675 -0.54065 -0.53032 -0.51629 -0.51080 -0.49690 -0.48187 -0.47372 -0.46882 -0.46231 -0.46155 -0.45492 -0.45077 -0.45059 -0.13218 -0.09780 -0.09230 -0.08672 -0.07575 -0.06187 -0.05342 -0.03077 -0.01703 -0.00977 -0.00663 -0.00367 0.00317 0.01061 0.01312 0.02010 0.02055 0.02894 0.03348 0.04247 0.05083 0.05920 0.06279 0.06731 0.07886 0.08320 0.09055 0.10088 0.10605 0.10930 0.11018 0.11752 0.11921 0.12469 0.12778 0.13009 0.13579 0.14673 0.15212 0.15884 0.16928 0.17177 0.18281 0.18733 0.19840 0.20165 0.21141 0.22635 0.23519 0.24222 0.27353 0.29139 0.30650 0.32115 0.33506 0.36864 0.38055 0.38391 0.39078 0.39219 0.40354 0.41880 0.42681 0.42961 0.44558 0.45573 0.45648 0.47143 0.47512 0.48416 0.50508 0.52622 0.54351 0.57333 0.77668 0.79351 0.80600 0.80893 0.83366 0.85106 0.86082 0.86762 0.87308 0.88121 0.88292 0.88739 0.89398 0.90674 0.90973 0.91765 0.92523 0.92816 0.94032 0.94286 0.95000 0.96578 0.97060 0.97851 0.99024 1.00212 1.01522 1.08530 1.10385 1.12561 1.12777 1.13128 1.13530 1.15050 1.16085 1.16892 1.18085 1.18780 1.19222 1.21457 1.22754 1.24410 1.24994 1.25398 1.28223 1.28638 1.31431 1.32281 1.32857 1.34567 1.36598 1.37321 1.40916 1.41968 1.42349 1.43452 1.45657 1.46156 1.47746 1.48768 1.51960 1.52570 1.53509 1.57607 1.58608 1.60851 1.61862 1.64014 1.65217 1.67527 1.73229 1.78248 1.83758 1.85076 1.88295 1.88861 1.89607 1.90135 1.90280 1.90722 1.95739 2.04181 2.11175 2.12570 2.13611 2.14011 2.14641 2.16322 2.18105 2.20821 2.23310 2.23909 2.24406 2.26960 2.33512 2.33794 2.34695 2.39527 2.41753 2.43167 2.44101 2.49023 2.51034 2.52846 2.53648 2.60039 2.61338 2.63273 2.64241 2.65847 2.69008 2.74580 2.94038 2.94233 2.95617 2.96489 2.98242 2.98875 2.99628 3.00270 3.00427 3.00894 3.01471 3.01826 3.02985 3.03803 3.06539 3.06776 3.13813 3.15353 3.15704 3.16945 3.17662 3.18305 3.18724 3.19359 3.20494 3.22338 3.53779 3.56222 3.56402 3.57092 3.57498 3.58782 3.59960 3.60239 3.63907 3.69824 3.72833 3.74171 3.75997 3.76626 3.77218 3.77579 3.78348 3.80048 3.81441 4.80894 4.82377 4.83015 4.84435 4.86090 4.88002 4.89672 4.93133 4.93790 5.18893 5.20358 5.22588 5.24767 5.27729 5.31354 5.33576 5.34908 5.48908 5.50437 5.50817 5.52982 5.53638 5.53821 5.55933 5.62085 5.62339 5.76108 49.71617 49.73151 49.74482 49.76427 49.76935 49.77675 49.79016 49.79728 49.81741 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 -0.618152 0.307792 0.303672 0.458887 0.364496 0.361776 -0.675699 0.352523 -0.630514 0.463906 0.317679 0.518356 -0.647188 0.304849 -0.677533 0.373139 -0.671811 0.320082 -0.677489 0.391566 0.323783 -0.728626 0.430413 0.319288 -0.815572 0.516252 0.384575 0.329550 1.00000 -0.0364 -0.4718 1.7735 1.8356 -0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315 23.9268 -16.2284 -7.6984 -3.2324 0.5162 1.7315 143.8048 -0.5218 16.2594 1.8147 -6.3211 -19.9823 -31.9521 7.7319 9.7725 11.0911 -129.0402 -757.5341 -416.2564 -8.6013 -56.5127 -45.4055 62.3437 -10.8353 -7.0384 -446.6252 -265.2351 -96.4343 20.6217 36.4860 -29.9514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF70 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6621534 RMSD=1.398e-09 Dipole=0.2946447,-0.592004,-0.290243 Quadrupole=-7.3690847,-6.8526566,14.2217414,-4.879873,3.3923405,-8.2395132 PG=C01 [X(H19O9)] 0 -0.9950403043 1.7819480258 -4.2723400921 0 -0.3582133221 1.9551722832 -4.9737066606 0 -1.7874920457 2.283148339 -4.4930272612 0 1.8001622415 1.3233380202 0.0461432438 0 -1.7730616016 -1.2999231055 1.8424657585 0 0.662390306 -2.0705049241 -0.0595985054 0 -0.1289854812 -1.0173366581 2.7601545899 0 0.5043887177 -1.4475128019 2.1466996107 0 0.9832935845 1.9061269738 -0.0434712073 0 0.5015909975 1.9066495876 0.846744589 0 0.0028074786 -1.4192809025 3.6264448163 0 0.3590322951 1.5165932516 -0.7997647924 0 -2.3405285996 -1.5104634868 1.0797166128 0 -3.1755063748 -1.0468695639 1.196141995 0 2.8928505312 0.2188344961 0.3144412465 0 2.5515086653 -0.6943293873 0.3803581974 0 1.3631141907 -2.0664771655 0.6367605334 0 1.7154327207 -2.9631839764 0.6788011722 0 -0.2342919392 1.6957516092 2.2095438562 0 -0.1779377081 0.7928775344 2.5821425601 0 -0.189033543 2.3289202014 2.9329771165 0 -0.7769753647 -1.7761815217 -1.0356792006 0 -1.4799551901 -1.7064037334 -0.3366085098 0 -1.0607034609 -2.459453953 -1.6538464258 0 -0.4821874455 0.9018495705 -1.7523446631 0 -0.6443930854 1.2210233802 -2.6650114938 0 -0.626391948 -0.061265416 -1.6939643038 0 3.8030526455 0.1952549856 0.0044658762 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.995,1.7819,-4.2723;-.3582,1.9552,-4.9737;-1.7875,2.2831,-4.493;1.8002,1.3233,.0461;-1.7731,-1.2999,1.8425;.6624,-2.0705,-.0596;-.129,-1.0173,2.7602;.5044,-1.4475,2.1467;.9833,1.9061,-.0435;.5016,1.9066,.8467;.0028,-1.4193,3.6264;.359,1.5166,-.7998;-2.3405,-1.5105,1.0797;-3.1755,-1.0469,1.1961;2.8929,.2188,.3144;2.5515,-.6943,.3804;1.3631,-2.0665,.6368;1.7154,-2.9632,.6788;-.2343,1.6958,2.2095;-.1779,.7929,2.5821;-.189,2.3289,2.933;-.777,-1.7762,-1.0357;-1.48,-1.7064,-.3366;-1.0607,-2.4595,-1.6538;-.4822,.9019,-1.7523;-.6444,1.221,-2.665;-.6264,-.0613,-1.694;3.8031,.1953,.0045; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF70 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 595.2323955024 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) -0.0231476517 0.000000 0.963053 0.000000 0.963268 1.543198 0.000000 5.164570 5.500608 5.864859 0.000000 6.891596 7.684897 7.278536 4.782907 0.000000 5.944381 6.433985 6.679185 3.581044 3.184819 0.000000 7.618532 8.288605 8.139563 4.070163 1.903942 3.112306 0.000000 7.340421 7.938673 7.953397 3.710658 2.302416 2.298007 0.981092 0.000000 4.670392 5.109723 5.255278 1.007446 4.629580 3.989591 4.200491 4.033993 0.000000 5.334837 5.883814 5.821925 1.633249 4.055566 4.082288 3.550839 3.597262 1.012187 0.000000 8.581047 9.245533 9.101592 4.854998 2.520027 3.800797 0.964047 1.562699 5.048562 4.363179 0.000000 3.736670 4.257767 4.339972 1.682190 4.411346 3.675207 4.396816 4.181950 1.055187 1.698075 5.323306 0.000000 6.426105 7.251492 6.764083 5.122892 0.973721 3.260247 2.820987 3.039074 4.897186 4.450683 3.461988 4.470252 0.000000 6.531534 7.417306 6.736635 5.630067 1.564807 4.165833 3.424660 3.821741 5.249042 4.729313 4.018301 4.800828 0.962113 0.000000 6.212695 6.445835 7.019883 1.576667 5.139282 3.218064 4.079354 3.440732 2.573221 2.974927 4.690963 3.057101 5.564564 6.261338 0.000000 6.352760 6.644724 7.172321 2.178808 4.605042 2.378274 3.599002 2.806768 3.066154 3.344364 4.190288 3.329838 5.008713 5.795558 0.977102 0.000000 6.668623 7.114350 7.426997 3.468528 3.446292 0.987900 2.799261 1.844029 4.048279 4.070878 3.347762 3.988757 3.771251 4.685252 2.768868 1.833252 0.000000 7.374059 7.774386 8.157346 4.333787 4.036105 1.565570 3.394147 2.432820 4.976735 5.021643 3.742369 4.908603 4.326887 5.278370 3.412376 2.436348 0.964354 0.000000 6.526943 7.189002 6.905210 2.992991 3.387717 4.487509 2.770399 3.229506 2.569601 1.563081 3.430343 3.072470 3.999070 4.147252 3.943567 4.101109 4.379466 5.277336 0.000000 6.973511 7.646848 7.407402 3.259687 2.733378 3.985462 1.819604 2.382127 3.079226 2.171141 2.452933 3.499914 3.498494 3.780355 3.860277 3.809136 3.786194 4.616878 0.978359 0.000000 7.270861 7.917320 7.596230 3.647178 4.106929 5.388448 3.351255 3.919249 3.226817 2.237776 3.816636 3.859224 4.775392 4.830277 4.561491 4.813156 5.196277 6.059263 0.962448 1.575638 0.000000 4.814957 5.441178 5.427021 4.173607 3.082650 1.763841 3.924805 3.446368 4.200288 4.329145 4.740342 3.491208 2.643899 3.356467 4.389822 3.775496 2.731540 3.249695 4.783335 4.477448 5.740015 0.000000 5.281451 6.013994 5.769482 4.481630 2.235957 2.190650 3.448170 3.189273 4.382226 4.287307 4.241087 3.739532 1.668819 2.378908 4.822016 4.217942 3.026573 3.580650 4.428231 4.057187 5.351683 0.993856 0.000000 4.985009 5.568114 5.575074 5.038257 3.751822 2.379487 4.736159 4.232929 5.082276 5.268451 5.485845 4.307442 3.164001 3.819715 5.165073 4.505744 3.358006 3.660863 5.733627 5.412997 6.687846 0.964102 1.574158 0.000000 2.718082 3.391464 3.335138 2.936210 4.408721 3.606985 4.916368 4.657830 2.465047 2.955116 5.878286 1.411725 4.158516 4.443540 4.016092 4.037267 4.233666 5.067395 4.048246 4.346518 4.906599 2.787895 3.130948 3.412147 0.000000 1.738130 2.439456 2.403420 3.651942 5.286437 4.396592 5.891377 5.620796 3.160887 3.757099 6.853649 2.138544 4.935675 5.143771 4.732189 4.812135 5.073406 5.852987 4.914757 5.285217 5.724706 3.414021 3.832682 3.839490 0.980379 0.000000 3.190824 3.859359 3.831342 3.291393 3.918605 2.892949 4.582648 4.236867 3.030816 3.405912 5.526921 2.064047 3.568157 3.977702 4.061677 3.847419 3.662142 4.419874 4.298631 4.383579 5.226170 1.843082 2.297273 2.437528 0.975599 1.608577 0.000000 6.620450 6.722771 7.472679 2.299104 6.058618 3.873181 4.952285 4.262515 3.298548 3.812867 5.492479 3.775447 6.466006 7.187715 0.961826 1.580828 3.386522 3.845598 4.838803 4.780152 5.391239 5.093635 5.625194 5.783909 4.684970 5.287540 4.750836 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:4.715,-.3574,-.1774;5.3333,.1287,.3783;5.2235,-.6918,-.9241;.2385,2.193,.1823;-1.9546,-1.8953,-.9809;-.8711,-.7995,1.8063;-2.8963,-.3102,-.5057;-2.599,-.1862,.421;.6643,1.911,-.6861;-.0766,1.6816,-1.3365;-3.8602,-.3204,-.4919;1.2783,1.0699,-.5158;-1.2707,-2.5829,-.8935;-1.0769,-2.92,-1.7735;-.5957,2.3926,1.5052;-.975,1.5752,1.8831;-1.5957,-.1477,1.9677;-2.041,-.4249,2.7769;-1.2958,1.2007,-2.1882;-2.0029,.7443,-1.6893;-1.7037,1.7419,-2.8716;.3269,-1.8793,1.0922;-.183,-2.2663,.3319;.6517,-2.6183,1.6193;2.0094,-.1086,-.2518;2.9862,-.1803,-.2104;1.5901,-.8063,.286;-.4481,3.0292,2.2109; 0.7750816 0.4892169 0.4345387 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= 2.19D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662153377021 -688.662153377 1 6.864538690167e+02 -2.806699530296e+03 8.363742600516e+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. PT1279S Tue Aug 1 12:34:08 2023 -19.29637 -19.28111 -19.27772 -19.27076 -19.26614 -19.26502 -19.26328 -19.25539 -19.24906 -1.20420 -1.17570 -1.16527 -1.16000 -1.15371 -1.15198 -1.14966 -1.14005 -1.13298 -0.70767 -0.70683 -0.69981 -0.68853 -0.68548 -0.68177 -0.68071 -0.67436 -0.67239 -0.66746 -0.58127 -0.57426 -0.55848 -0.54675 -0.54065 -0.53032 -0.51629 -0.51080 -0.49690 -0.48187 -0.47372 -0.46882 -0.46231 -0.46155 -0.45492 -0.45077 -0.45059 -0.13218 -0.09780 -0.09230 -0.08672 -0.07575 -0.06187 -0.05342 -0.03077 -0.01703 -0.00977 -0.00663 -0.00367 0.00317 0.01061 0.01312 0.02010 0.02055 0.02894 0.03348 0.04247 0.05083 0.05920 0.06279 0.06731 0.07886 0.08320 0.09055 0.10088 0.10605 0.10930 0.11018 0.11752 0.11921 0.12469 0.12778 0.13009 0.13579 0.14673 0.15212 0.15884 0.16928 0.17177 0.18281 0.18733 0.19840 0.20165 0.21141 0.22635 0.23519 0.24222 0.27353 0.29139 0.30650 0.32115 0.33506 0.36864 0.38055 0.38391 0.39078 0.39219 0.40354 0.41880 0.42681 0.42961 0.44558 0.45573 0.45648 0.47143 0.47512 0.48416 0.50508 0.52622 0.54351 0.57333 0.77668 0.79351 0.80600 0.80893 0.83366 0.85106 0.86082 0.86762 0.87308 0.88121 0.88292 0.88739 0.89398 0.90674 0.90973 0.91765 0.92523 0.92816 0.94032 0.94286 0.95000 0.96578 0.97060 0.97851 0.99024 1.00212 1.01522 1.08530 1.10385 1.12561 1.12777 1.13128 1.13530 1.15050 1.16085 1.16892 1.18085 1.18780 1.19222 1.21457 1.22754 1.24410 1.24994 1.25398 1.28223 1.28638 1.31431 1.32281 1.32857 1.34567 1.36598 1.37321 1.40916 1.41968 1.42349 1.43452 1.45657 1.46156 1.47746 1.48768 1.51960 1.52570 1.53509 1.57607 1.58608 1.60851 1.61862 1.64014 1.65217 1.67527 1.73229 1.78248 1.83758 1.85076 1.88295 1.88861 1.89607 1.90135 1.90280 1.90722 1.95739 2.04181 2.11175 2.12570 2.13611 2.14011 2.14641 2.16322 2.18105 2.20821 2.23310 2.23909 2.24406 2.26960 2.33512 2.33794 2.34695 2.39527 2.41753 2.43167 2.44101 2.49023 2.51034 2.52846 2.53648 2.60039 2.61338 2.63273 2.64241 2.65847 2.69008 2.74580 2.94038 2.94233 2.95617 2.96489 2.98242 2.98875 2.99628 3.00270 3.00427 3.00894 3.01471 3.01826 3.02985 3.03803 3.06539 3.06776 3.13813 3.15353 3.15704 3.16945 3.17662 3.18305 3.18724 3.19359 3.20494 3.22338 3.53779 3.56222 3.56402 3.57092 3.57498 3.58782 3.59960 3.60239 3.63907 3.69824 3.72833 3.74171 3.75997 3.76626 3.77218 3.77579 3.78348 3.80048 3.81441 4.80894 4.82377 4.83015 4.84435 4.86090 4.88002 4.89672 4.93133 4.93790 5.18893 5.20358 5.22588 5.24767 5.27729 5.31354 5.33576 5.34908 5.48908 5.50437 5.50817 5.52982 5.53638 5.53821 5.55933 5.62085 5.62339 5.76108 49.71617 49.73151 49.74482 49.76427 49.76935 49.77675 49.79016 49.79728 49.81741 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 -0.618152 0.307792 0.303672 0.458887 0.364496 0.361776 -0.675699 0.352523 -0.630514 0.463906 0.317679 0.518356 -0.647188 0.304849 -0.677533 0.373139 -0.671811 0.320082 -0.677489 0.391566 0.323783 -0.728626 0.430413 0.319288 -0.815572 0.516252 0.384575 0.329550 1.00000 -0.0364 -0.4718 1.7735 1.8356 -0.9564 -41.1116 -32.5817 -3.2324 0.5162 1.7315 23.9268 -16.2284 -7.6984 -3.2324 0.5162 1.7315 143.8048 -0.5218 16.2594 1.8147 -6.3211 -19.9823 -31.9521 7.7319 9.7725 11.0911 -129.0402 -757.5341 -416.2564 -8.6013 -56.5127 -45.4055 62.3437 -10.8353 -7.0384 -446.6252 -265.2351 -96.4343 20.6217 36.4860 -29.9514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF70 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6621534 RMSD=1.398e-09 Dipole=0.2946447,-0.592004,-0.290243 Quadrupole=-7.3690847,-6.8526566,14.2217414,-4.879873,3.3923405,-8.2395132 PG=C01 [X(H19O9)] 0 -0.9950403043 1.7819480258 -4.2723400921 0 -0.3582133221 1.9551722832 -4.9737066606 0 -1.7874920457 2.283148339 -4.4930272612 0 1.8001622415 1.3233380202 0.0461432438 0 -1.7730616016 -1.2999231055 1.8424657585 0 0.662390306 -2.0705049241 -0.0595985054 0 -0.1289854812 -1.0173366581 2.7601545899 0 0.5043887177 -1.4475128019 2.1466996107 0 0.9832935845 1.9061269738 -0.0434712073 0 0.5015909975 1.9066495876 0.846744589 0 0.0028074786 -1.4192809025 3.6264448163 0 0.3590322951 1.5165932516 -0.7997647924 0 -2.3405285996 -1.5104634868 1.0797166128 0 -3.1755063748 -1.0468695639 1.196141995 0 2.8928505312 0.2188344961 0.3144412465 0 2.5515086653 -0.6943293873 0.3803581974 0 1.3631141907 -2.0664771655 0.6367605334 0 1.7154327207 -2.9631839764 0.6788011722 0 -0.2342919392 1.6957516092 2.2095438562 0 -0.1779377081 0.7928775344 2.5821425601 0 -0.189033543 2.3289202014 2.9329771165 0 -0.7769753647 -1.7761815217 -1.0356792006 0 -1.4799551901 -1.7064037334 -0.3366085098 0 -1.0607034609 -2.459453953 -1.6538464258 0 -0.4821874455 0.9018495705 -1.7523446631 0 -0.6443930854 1.2210233802 -2.6650114938 0 -0.626391948 -0.061265416 -1.6939643038 0 3.8030526455 0.1952549856 0.0044658762 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.995,1.7819,-4.2723;-.3582,1.9552,-4.9737;-1.7875,2.2831,-4.493;1.8002,1.3233,.0461;-1.7731,-1.2999,1.8425;.6624,-2.0705,-.0596;-.129,-1.0173,2.7602;.5044,-1.4475,2.1467;.9833,1.9061,-.0435;.5016,1.9066,.8467;.0028,-1.4193,3.6264;.359,1.5166,-.7998;-2.3405,-1.5105,1.0797;-3.1755,-1.0469,1.1961;2.8929,.2188,.3144;2.5515,-.6943,.3804;1.3631,-2.0665,.6368;1.7154,-2.9632,.6788;-.2343,1.6958,2.2095;-.1779,.7929,2.5821;-.189,2.3289,2.933;-.777,-1.7762,-1.0357;-1.48,-1.7064,-.3366;-1.0607,-2.4595,-1.6538;-.4822,.9019,-1.7523;-.6444,1.221,-2.665;-.6264,-.0613,-1.694;3.8031,.1953,.0045; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF70 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 595.2323955024 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) -0.0231476517 0.000000 0.963053 0.000000 0.963268 1.543198 0.000000 5.164570 5.500608 5.864859 0.000000 6.891596 7.684897 7.278536 4.782907 0.000000 5.944381 6.433985 6.679185 3.581044 3.184819 0.000000 7.618532 8.288605 8.139563 4.070163 1.903942 3.112306 0.000000 7.340421 7.938673 7.953397 3.710658 2.302416 2.298007 0.981092 0.000000 4.670392 5.109723 5.255278 1.007446 4.629580 3.989591 4.200491 4.033993 0.000000 5.334837 5.883814 5.821925 1.633249 4.055566 4.082288 3.550839 3.597262 1.012187 0.000000 8.581047 9.245533 9.101592 4.854998 2.520027 3.800797 0.964047 1.562699 5.048562 4.363179 0.000000 3.736670 4.257767 4.339972 1.682190 4.411346 3.675207 4.396816 4.181950 1.055187 1.698075 5.323306 0.000000 6.426105 7.251492 6.764083 5.122892 0.973721 3.260247 2.820987 3.039074 4.897186 4.450683 3.461988 4.470252 0.000000 6.531534 7.417306 6.736635 5.630067 1.564807 4.165833 3.424660 3.821741 5.249042 4.729313 4.018301 4.800828 0.962113 0.000000 6.212695 6.445835 7.019883 1.576667 5.139282 3.218064 4.079354 3.440732 2.573221 2.974927 4.690963 3.057101 5.564564 6.261338 0.000000 6.352760 6.644724 7.172321 2.178808 4.605042 2.378274 3.599002 2.806768 3.066154 3.344364 4.190288 3.329838 5.008713 5.795558 0.977102 0.000000 6.668623 7.114350 7.426997 3.468528 3.446292 0.987900 2.799261 1.844029 4.048279 4.070878 3.347762 3.988757 3.771251 4.685252 2.768868 1.833252 0.000000 7.374059 7.774386 8.157346 4.333787 4.036105 1.565570 3.394147 2.432820 4.976735 5.021643 3.742369 4.908603 4.326887 5.278370 3.412376 2.436348 0.964354 0.000000 6.526943 7.189002 6.905210 2.992991 3.387717 4.487509 2.770399 3.229506 2.569601 1.563081 3.430343 3.072470 3.999070 4.147252 3.943567 4.101109 4.379466 5.277336 0.000000 6.973511 7.646848 7.407402 3.259687 2.733378 3.985462 1.819604 2.382127 3.079226 2.171141 2.452933 3.499914 3.498494 3.780355 3.860277 3.809136 3.786194 4.616878 0.978359 0.000000 7.270861 7.917320 7.596230 3.647178 4.106929 5.388448 3.351255 3.919249 3.226817 2.237776 3.816636 3.859224 4.775392 4.830277 4.561491 4.813156 5.196277 6.059263 0.962448 1.575638 0.000000 4.814957 5.441178 5.427021 4.173607 3.082650 1.763841 3.924805 3.446368 4.200288 4.329145 4.740342 3.491208 2.643899 3.356467 4.389822 3.775496 2.731540 3.249695 4.783335 4.477448 5.740015 0.000000 5.281451 6.013994 5.769482 4.481630 2.235957 2.190650 3.448170 3.189273 4.382226 4.287307 4.241087 3.739532 1.668819 2.378908 4.822016 4.217942 3.026573 3.580650 4.428231 4.057187 5.351683 0.993856 0.000000 4.985009 5.568114 5.575074 5.038257 3.751822 2.379487 4.736159 4.232929 5.082276 5.268451 5.485845 4.307442 3.164001 3.819715 5.165073 4.505744 3.358006 3.660863 5.733627 5.412997 6.687846 0.964102 1.574158 0.000000 2.718082 3.391464 3.335138 2.936210 4.408721 3.606985 4.916368 4.657830 2.465047 2.955116 5.878286 1.411725 4.158516 4.443540 4.016092 4.037267 4.233666 5.067395 4.048246 4.346518 4.906599 2.787895 3.130948 3.412147 0.000000 1.738130 2.439456 2.403420 3.651942 5.286437 4.396592 5.891377 5.620796 3.160887 3.757099 6.853649 2.138544 4.935675 5.143771 4.732189 4.812135 5.073406 5.852987 4.914757 5.285217 5.724706 3.414021 3.832682 3.839490 0.980379 0.000000 3.190824 3.859359 3.831342 3.291393 3.918605 2.892949 4.582648 4.236867 3.030816 3.405912 5.526921 2.064047 3.568157 3.977702 4.061677 3.847419 3.662142 4.419874 4.298631 4.383579 5.226170 1.843082 2.297273 2.437528 0.975599 1.608577 0.000000 6.620450 6.722771 7.472679 2.299104 6.058618 3.873181 4.952285 4.262515 3.298548 3.812867 5.492479 3.775447 6.466006 7.187715 0.961826 1.580828 3.386522 3.845598 4.838803 4.780152 5.391239 5.093635 5.625194 5.783909 4.684970 5.287540 4.750836 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:4.715,-.3574,-.1774;5.3333,.1287,.3783;5.2235,-.6918,-.9241;.2385,2.193,.1823;-1.9546,-1.8953,-.9809;-.8711,-.7995,1.8063;-2.8963,-.3102,-.5057;-2.599,-.1862,.421;.6643,1.911,-.6861;-.0766,1.6816,-1.3365;-3.8602,-.3204,-.4919;1.2783,1.0699,-.5158;-1.2707,-2.5829,-.8935;-1.0769,-2.92,-1.7735;-.5957,2.3926,1.5052;-.975,1.5752,1.8831;-1.5957,-.1477,1.9677;-2.041,-.4249,2.7769;-1.2958,1.2007,-2.1882;-2.0029,.7443,-1.6893;-1.7037,1.7419,-2.8716;.3269,-1.8793,1.0922;-.183,-2.2663,.3319;.6517,-2.6183,1.6193;2.0094,-.1086,-.2518;2.9862,-.1803,-.2104;1.5901,-.8063,.286;-.4481,3.0292,2.2109; 0.7750816 0.4892169 0.4345387 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= 1.32D-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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670190196828 -688.688552924121 -0.018362727293 -688.688631859215 -0.000078935093 -688.688671050776 -0.000039191561 -688.688682344953 -0.000011294177 -688.688682446781 -0.000000101827 -688.688682493354 -0.000000046574 -688.688682494022 -0.000000000668 -688.688682494109 -0.000000000087 -688.688682494 9 6.863873535436e+02 -2.806708516280e+03 8.364232323913e+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. PT1168S Tue Aug 1 12:36:35 2023 -19.29715 -19.27992 -19.27682 -19.27015 -19.26611 -19.26539 -19.26308 -19.25543 -19.24998 -1.20407 -1.17400 -1.16380 -1.15885 -1.15265 -1.15089 -1.14880 -1.13904 -1.13276 -0.70754 -0.70657 -0.69812 -0.68703 -0.68433 -0.68070 -0.67951 -0.67394 -0.67121 -0.66637 -0.58169 -0.57382 -0.55840 -0.54657 -0.54080 -0.53066 -0.51713 -0.51101 -0.49815 -0.48134 -0.47343 -0.46859 -0.46313 -0.46276 -0.45585 -0.45237 -0.45155 -0.13286 -0.09868 -0.09321 -0.08789 -0.07669 -0.06310 -0.05390 -0.03191 -0.01770 -0.01091 -0.00730 -0.00563 0.00254 0.00949 0.01271 0.01918 0.01954 0.02712 0.03218 0.04042 0.04926 0.05634 0.06038 0.06622 0.07660 0.07977 0.08691 0.09794 0.10077 0.10389 0.10674 0.11356 0.11471 0.12133 0.12391 0.12775 0.13277 0.14157 0.14709 0.15517 0.16161 0.16707 0.17530 0.18243 0.19165 0.19751 0.20411 0.21726 0.22465 0.23522 0.26142 0.27930 0.28782 0.30905 0.32493 0.35229 0.35469 0.35692 0.36451 0.37210 0.37476 0.38491 0.39479 0.39719 0.40302 0.41096 0.41572 0.42819 0.42881 0.44260 0.45314 0.46016 0.46998 0.47807 0.48925 0.49646 0.50259 0.50984 0.51628 0.53099 0.54336 0.55592 0.56705 0.58232 0.59258 0.60288 0.60664 0.62721 0.63841 0.64211 0.65595 0.66694 0.67606 0.68083 0.68858 0.70350 0.70829 0.72083 0.72678 0.73145 0.73832 0.74541 0.75062 0.75965 0.77401 0.77614 0.78516 0.78955 0.79960 0.80247 0.81024 0.81794 0.82304 0.83310 0.85007 0.85297 0.85771 0.86507 0.87184 0.87792 0.88831 0.89119 0.90609 0.91114 0.92683 0.93026 0.93721 0.95196 0.96284 0.96700 0.97630 0.98033 0.98485 0.98956 0.99302 1.00812 1.01940 1.02137 1.03290 1.04362 1.04820 1.05050 1.06162 1.07055 1.07693 1.08006 1.09523 1.09675 1.10441 1.12709 1.12995 1.14377 1.16017 1.16491 1.16946 1.17179 1.17779 1.20208 1.21085 1.21926 1.23433 1.23884 1.24664 1.25663 1.28304 1.29515 1.30861 1.32389 1.33853 1.34618 1.35852 1.36245 1.38481 1.39617 1.40396 1.41561 1.43214 1.43742 1.44597 1.45526 1.46324 1.48092 1.49660 1.49939 1.51734 1.53907 1.54792 1.55679 1.56915 1.58747 1.60561 1.62620 1.64530 1.64797 1.67277 1.70668 1.75732 1.79141 1.80386 1.85583 1.89622 1.91470 1.98794 2.00834 2.04341 2.05429 2.07917 2.09668 2.10302 2.12244 2.13310 2.18801 2.56217 2.59084 2.59352 2.60117 2.60406 2.62561 2.63289 2.64184 2.65348 2.67046 2.70164 2.72291 2.74088 2.74963 2.78927 2.83807 2.84781 2.85453 2.89999 2.92012 2.95378 2.98735 2.99401 3.01053 3.03088 3.03686 3.05942 3.07432 3.08994 3.09160 3.10426 3.13199 3.14571 3.15332 3.17458 3.18194 3.18653 3.19405 3.20203 3.20914 3.22262 3.22671 3.23565 3.25220 3.25632 3.26241 3.27206 3.28627 3.30721 3.31037 3.31132 3.32382 3.33578 3.34237 3.35202 3.36541 3.37718 3.40106 3.40492 3.40906 3.42520 3.43056 3.44059 3.50344 3.55833 3.62013 3.64484 3.66609 3.69604 3.70623 3.72344 3.75034 3.79196 3.84457 3.84566 3.85962 3.87176 3.87260 3.88580 3.89779 3.92632 3.96042 3.96203 3.96746 3.98778 3.99656 4.00063 4.01691 4.03462 4.05396 4.05636 4.09440 4.09831 4.19984 4.20744 4.21776 4.22434 4.22866 4.24532 4.25922 4.28923 4.33461 4.45039 4.47962 4.49565 4.50220 4.51078 4.51628 4.52624 4.53110 4.64067 4.65439 4.66357 4.67432 4.69956 4.71397 4.72158 4.73494 4.75484 4.76509 4.78293 4.89162 4.92772 4.95368 4.95991 4.97225 4.99429 5.02872 5.04088 5.04358 5.05300 5.05852 5.07024 5.08318 5.09313 5.09801 5.10453 5.10873 5.11546 5.12401 5.13139 5.14229 5.14924 5.15308 5.16090 5.18074 5.18605 5.20622 5.22266 5.22793 5.25515 5.25950 5.27932 5.28447 5.30455 5.31507 5.32219 5.32435 5.32765 5.33045 5.34563 5.35831 5.37713 5.38787 5.40178 5.42699 5.42981 5.43659 5.44054 5.44883 5.45495 5.45909 5.45965 5.48017 5.49639 5.51416 5.53965 5.56308 5.57309 5.58755 5.60898 5.62672 5.64237 5.65025 5.66838 5.67263 5.68232 5.69298 5.72936 5.73991 5.76263 5.78693 6.57634 6.64985 6.79273 6.80971 6.82896 6.83520 6.84622 6.85921 6.87151 6.87967 6.88503 6.88640 6.89088 6.90608 6.91909 6.94646 6.95178 7.00337 7.03317 14.20695 14.21780 14.22434 14.22789 14.22844 14.23186 14.23453 14.23942 14.24284 14.25125 14.25565 14.27262 14.27683 14.28607 14.29395 14.29641 14.30154 14.30500 14.32616 14.33233 14.33982 14.34927 14.35170 14.36134 14.37041 14.37658 14.43758 14.52674 14.53337 14.53681 14.54891 14.55421 14.56027 14.56422 14.61699 14.69974 14.78374 14.89910 14.90316 14.91450 14.92622 14.93180 14.93859 14.94794 14.96070 49.83287 49.84741 49.86299 49.86478 49.88576 49.89175 49.92278 49.93252 49.96122 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 -0.502506 0.252190 0.250538 0.490064 0.355322 0.418223 -0.652475 0.382408 -0.736185 0.520725 0.276904 0.595142 -0.592963 0.247906 -0.623870 0.378644 -0.679063 0.278824 -0.640917 0.391891 0.261382 -0.740911 0.483177 0.275748 -0.761787 0.451988 0.361199 0.258401 1.00000 0.0080 -0.4127 1.6354 1.6867 -1.9174 -40.5156 -32.6891 -3.1282 0.4651 1.5694 23.1233 -15.4749 -7.6484 -3.1282 0.4651 1.5694 139.0537 -0.1047 15.0508 1.7109 -6.5902 -19.1535 -31.0121 7.7738 9.4687 10.6734 -170.4132 -747.6476 -417.3607 -8.9266 -53.3017 -42.8380 61.3811 -11.1309 -8.6846 -444.4195 -266.0809 -98.1934 20.6695 35.3898 -29.7776 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-164 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF70 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6886825 RMSD=5.446e-09 Dipole=0.2762534,-0.5338978,-0.2810592 Quadrupole=-7.1595041,-6.5573441,13.7168482,-4.575829,3.3661505,-7.971482 PG=C01 [X(H19O9)] 0 -0.9950403043 1.7819480258 -4.2723400921 0 -0.3582133221 1.9551722832 -4.9737066606 0 -1.7874920457 2.283148339 -4.4930272612 0 1.8001622415 1.3233380202 0.0461432438 0 -1.7730616016 -1.2999231055 1.8424657585 0 0.662390306 -2.0705049241 -0.0595985054 0 -0.1289854812 -1.0173366581 2.7601545899 0 0.5043887177 -1.4475128019 2.1466996107 0 0.9832935845 1.9061269738 -0.0434712073 0 0.5015909975 1.9066495876 0.846744589 0 0.0028074786 -1.4192809025 3.6264448163 0 0.3590322951 1.5165932516 -0.7997647924 0 -2.3405285996 -1.5104634868 1.0797166128 0 -3.1755063748 -1.0468695639 1.196141995 0 2.8928505312 0.2188344961 0.3144412465 0 2.5515086653 -0.6943293873 0.3803581974 0 1.3631141907 -2.0664771655 0.6367605334 0 1.7154327207 -2.9631839764 0.6788011722 0 -0.2342919392 1.6957516092 2.2095438562 0 -0.1779377081 0.7928775344 2.5821425601 0 -0.189033543 2.3289202014 2.9329771165 0 -0.7769753647 -1.7761815217 -1.0356792006 0 -1.4799551901 -1.7064037334 -0.3366085098 0 -1.0607034609 -2.459453953 -1.6538464258 0 -0.4821874455 0.9018495705 -1.7523446631 0 -0.6443930854 1.2210233802 -2.6650114938 0 -0.626391948 -0.061265416 -1.6939643038 0 3.8030526455 0.1952549856 0.0044658762