Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization basicity/ CONF205 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:-1.7193,-1.0633,-2.9905;-2.1466,-1.2903,-3.8192;-1.0316,-1.7264,-2.832;1.4691,2.3735,.1913;-1.5934,-1.6306,.3603;-2.5633,-.8957,-1.4155;-.1848,.5866,4.324;.4345,.4756,5.0488;.7099,1.7331,.114;.6994,.9991,.9161;-.7223,1.3502,4.5446;.7295,1.2673,-.8004;-.7477,-2.0211,.7189;-.9878,-2.7802,1.2562;2.6641,3.4625,.331;3.5329,3.2955,-.0423;-2.7723,-.893,-.4612;-3.701,-1.1139,-.3723;.6824,.0256,1.8381;.3644,.2718,2.7349;.1635,-.7499,1.5359;.5419,-2.1939,-1.6898;.1801,-2.2825,-.7836;1.2127,-2.8708,-1.8031;.7803,.5243,-2.0957;-.0272,.6059,-2.6157;.892,-.4393,-1.9712;2.4655,4.3863,.1598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228755/Gau-29419.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228755/" 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/ CONF205 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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9596 0.9684 1.7947 0.9963 1.6227 0.9982 1.6152 0.9769 0.9598 0.9595 1.7106 1.0873 1.0264 1.341 1.4941 0.9605 1.7645 1.7851 0.9602 0.9603 0.9587 0.9829 0.9809 0.9797 0.9597 1.8112 0.9639 0.978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 23 23 24 13 12 12 26 22 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 27 3 6 6 17 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 24 27 27 22 26 27 27 25 107.1954 124.7907 104.7317 163.3574 106.2577 118.2358 122.6728 112.5853 110.262 110.5448 107.3557 108.7861 101.2618 116.0672 119.013 103.1116 121.075 118.5506 106.5632 109.8431 123.6829 107.2888 116.721 111.6377 107.9426 107.6686 107.6146 121.9951 163.171 113.3947 112.5519 104.3481 162.2121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 13 9 9 7 13 9 13 9 9 7 13 4 5 10 12 20 21 4 5 10 12 20 21 15 17 19 25 19 19 15 17 19 25 19 19 8 3 1 5 18 12 8 3 1 5 18 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1145 176.3755 178.2408 179.6494 170.2347 182.3479 186.1993 178.0357 182.3998 184.1772 180.5711 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 2 2 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 23 23 1 1 5 5 14 14 23 23 5 14 21 24 27 23 24 12 26 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 25 25 3 6 6 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 27 27 27 27 6 17 17 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 5 18 10 20 10 20 10 20 22 22 22 13 13 25 25 22 22 -134.3427 149.3337 25.6299 -118.4473 114.529 18.8958 -108.1279 87.8785 -137.1013 -37.0651 97.9552 77.1892 -158.0219 -159.7308 -34.9418 -124.2867 117.8774 111.3854 -6.4505 -123.5922 4.1925 106.5504 -125.6649 1.1343 128.9189 -10.6244 -147.496 -49.2814 79.458 -171.656 -42.9166 56.1268 -175.1338 31.6603 148.934 -80.892 176.6621 43.4604 -64.8945 170.0873 84.9838 -38.3836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 580.6265504428 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= 3.79D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 34 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00075 0.00099 0.00163 0.00236 0.00308 0.00330 0.00414 0.00542 0.00704 0.00752 0.00891 0.01113 0.01224 0.01276 0.01490 0.01693 0.01775 0.01968 0.02200 0.02519 0.02758 0.03066 0.03251 0.03510 0.03868 0.04195 0.04485 0.04731 0.05388 0.06028 0.06227 0.06656 0.07176 0.07748 0.07972 0.08578 0.08780 0.08955 0.09862 0.10015 0.10854 0.11299 0.11597 0.12781 0.13039 0.13872 0.14362 0.14788 0.15103 0.15716 0.16020 0.16163 0.16718 0.18563 0.19834 0.20491 0.33560 0.38224 0.40035 0.47803 0.47949 0.49862 0.50660 0.51141 0.51687 0.52652 0.54511 0.55207 0.55417 0.55471 0.55479 0.55550 0.55605 0.55758 0.55902 0.59721 2.85388 -3.36425095e-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 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 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 1.82030 1.84237 3.46441 1.87828 3.11101 1.87529 3.17177 1.84665 1.82008 1.81959 3.31132 2.00659 1.94332 2.65907 2.83343 1.82122 3.42009 3.43080 1.82014 1.82064 1.81708 1.85189 1.85081 1.85590 1.82002 3.51985 1.83325 1.84642 1.87612 2.18023 1.82646 2.75749 1.85996 2.16107 2.23442 1.96805 1.94546 1.91363 1.86969 1.85759 1.76010 2.04114 2.05847 1.84698 2.21386 2.15756 1.86894 1.98789 2.27359 1.88525 2.08256 2.00954 1.89659 1.87803 1.86581 2.18089 2.79927 2.07045 2.00203 1.80716 2.73028 3.13023 2.93181 3.06690 3.08322 3.17040 2.95271 3.20025 3.30996 3.09821 3.19989 3.17149 3.15145 -2.34999 2.78982 0.62296 -2.07019 1.84225 0.78861 -1.58214 1.23655 -2.24780 -0.94995 1.84890 1.36860 -2.60833 -2.75600 -0.44974 -2.35042 1.80423 1.76336 -0.36518 -2.10455 0.45826 1.91719 -1.80318 0.04777 2.61058 -0.38347 -3.04621 -0.91161 1.46179 -3.01935 -0.64595 0.92282 -2.98697 0.60319 2.63070 -1.32910 3.08843 0.70711 -1.22773 2.84355 1.71583 -0.56691 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00020 0.00002 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00025 0.00004 0.00006 -0.00010 -0.00012 -0.00001 0.00015 0.00007 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00051 0.00002 -0.00002 -0.00002 0.00007 -0.00008 0.00010 -0.00007 0.00009 0.00009 -0.00020 -0.00014 -0.00006 0.00009 0.00016 0.00012 -0.00001 -0.00016 -0.00013 0.00001 -0.00010 -0.00002 -0.00013 -0.00011 0.00002 -0.00006 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00016 0.00000 -0.00005 -0.00021 -0.00010 -0.00005 0.00010 0.00004 0.00006 0.00003 0.00008 0.00008 -0.00001 -0.00008 -0.00006 -0.00003 -0.00002 0.00017 0.00022 -0.00050 -0.00041 -0.00000 0.00009 -0.00050 -0.00087 -0.00017 -0.00055 0.00046 0.00035 0.00009 -0.00002 -0.00080 -0.00059 -0.00043 -0.00022 -0.00011 -0.00059 -0.00029 -0.00077 -0.00019 -0.00067 0.00007 0.00044 -0.00009 -0.00023 -0.00033 -0.00047 0.00005 -0.00009 -0.00034 -0.00022 -0.00052 0.00057 0.00056 0.00034 0.00031 -0.00032 -0.00007 0.00000 0.00000 0.00012 -0.00000 -0.00002 0.00000 0.00008 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00020 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00000 0.00004 0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00008 0.00004 -0.00000 -0.00008 -0.00002 -0.00003 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00006 0.00003 -0.00002 -0.00014 0.00018 0.00012 -0.00002 -0.00001 -0.00018 0.00002 -0.00019 0.00016 0.00003 0.00001 -0.00004 -0.00012 -0.00005 0.00009 0.00002 -0.00011 -0.00007 -0.00013 -0.00009 -0.00010 0.00023 -0.00012 0.00021 -0.00007 -0.00004 0.00008 0.00010 0.00014 0.00009 0.00004 -0.00001 0.00005 -0.00016 0.00010 -0.00010 0.00009 -0.00011 -0.00025 -0.00003 -0.00009 -0.00010 -0.00005 -0.00005 -0.00010 -0.00010 -0.00008 -0.00012 -0.00008 0.00020 0.00023 -0.00021 -0.00017 0.00009 0.00000 0.00001 0.00002 -0.00008 0.00002 -0.00006 -0.00001 0.00004 -0.00000 0.00001 0.00001 0.00028 0.00003 0.00006 -0.00006 -0.00015 -0.00000 0.00019 0.00018 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00071 0.00003 -0.00003 0.00000 0.00007 -0.00004 0.00009 -0.00007 0.00008 0.00008 -0.00016 -0.00007 -0.00005 0.00007 0.00017 0.00011 0.00001 -0.00017 -0.00012 0.00008 -0.00006 -0.00002 -0.00021 -0.00013 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00000 -0.00002 -0.00010 0.00003 -0.00007 -0.00035 0.00008 0.00007 0.00009 0.00003 -0.00012 0.00005 -0.00011 0.00024 0.00002 -0.00006 -0.00010 -0.00015 -0.00007 0.00026 0.00024 -0.00062 -0.00048 -0.00014 -0.00000 -0.00059 -0.00064 -0.00030 -0.00034 0.00039 0.00031 0.00017 0.00009 -0.00066 -0.00051 -0.00039 -0.00024 -0.00007 -0.00075 -0.00019 -0.00087 -0.00010 -0.00078 -0.00018 0.00041 -0.00018 -0.00032 -0.00038 -0.00052 -0.00004 -0.00019 -0.00042 -0.00034 -0.00060 0.00078 0.00079 0.00013 0.00014 -0.00023 -0.00007 1.82030 1.84240 3.46433 1.87830 3.11095 1.87528 3.17181 1.84664 1.82009 1.81960 3.31159 2.00663 1.94338 2.65901 2.83328 1.82122 3.42028 3.43097 1.82015 1.82065 1.81709 1.85187 1.85080 1.85589 1.82003 3.52057 1.83328 1.84639 1.87613 2.18030 1.82643 2.75757 1.85989 2.16115 2.23451 1.96789 1.94539 1.91358 1.86975 1.85775 1.76021 2.04115 2.05830 1.84686 2.21394 2.15749 1.86892 1.98768 2.27346 1.88524 2.08252 2.00955 1.89655 1.87804 1.86580 2.18088 2.79925 2.07035 2.00205 1.80709 2.72993 3.13030 2.93188 3.06699 3.08325 3.17028 2.95276 3.20014 3.31021 3.09824 3.19983 3.17139 3.15130 -2.35006 2.79009 0.62321 -2.07080 1.84176 0.78847 -1.58214 1.23595 -2.24843 -0.95025 1.84855 1.36900 -2.60802 -2.75582 -0.44966 -2.35108 1.80373 1.76297 -0.36541 -2.10461 0.45751 1.91701 -1.80405 0.04767 2.60980 -0.38365 -3.04580 -0.91179 1.46146 -3.01972 -0.64647 0.92277 -2.98716 0.60277 2.63035 -1.32970 3.08920 0.70790 -1.22760 2.84369 1.71560 -0.56698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001750 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.659216e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9633 0.9749 1.8333 0.9939 1.6463 0.9924 1.6784 0.9772 0.9631 0.9629 1.7523 1.0618 1.0284 1.4071 1.4994 0.9637 1.8098 1.8155 0.9632 0.9634 0.9616 0.98 0.9794 0.9821 0.9631 1.8626 0.9701 0.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 23 23 24 13 12 12 26 22 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 27 3 6 6 17 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 24 27 27 22 26 27 27 25 107.494 124.9178 104.6486 157.9925 106.5676 123.8202 128.0229 112.7609 111.4665 109.6428 107.1251 106.4318 100.8463 116.9489 117.9414 105.8243 126.8447 123.6188 107.0824 113.8977 130.2673 108.0167 119.3217 115.1381 108.6664 107.6034 106.9031 124.9557 160.3861 118.6278 114.7077 103.5426 156.4334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 13 9 9 7 13 9 13 9 9 7 4 5 10 12 20 21 4 5 10 12 20 15 17 19 25 19 19 15 17 19 25 19 8 3 1 5 18 12 8 3 1 5 18 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.9804 175.7206 176.6554 181.6505 169.1777 183.3606 189.6469 177.5145 183.3405 181.713 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 2 2 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 23 23 1 1 5 5 14 14 23 23 5 14 21 24 27 23 24 12 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 25 3 6 6 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 27 27 27 6 17 17 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 5 18 10 20 10 20 10 20 22 22 22 13 13 25 25 22 -134.6447 159.8451 35.6932 -118.613 105.5529 45.184 -90.6501 70.8489 -128.7892 -54.428 105.9339 78.4151 -149.4463 -157.9069 -25.7683 -134.669 103.3749 101.0331 -20.9231 -120.5816 26.2566 109.8471 -103.3147 2.7369 149.5751 -21.9712 -174.5352 -52.2314 83.7543 -172.9958 -37.0102 52.8734 -171.1409 34.5601 150.7278 -76.1518 176.9539 40.5144 -70.3436 162.9234 98.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0224850020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7193,-1.0633,-2.9905;-2.1466,-1.2903,-3.8192;-1.0316,-1.7264,-2.832;1.4691,2.3735,.1913;-1.5934,-1.6306,.3603;-2.5633,-.8957,-1.4155;-.1848,.5866,4.3241;.4345,.4756,5.0488;.7099,1.7331,.114;.6994,.9991,.916;-.7223,1.3502,4.5446;.7295,1.2673,-.8004;-.7477,-2.0211,.7189;-.9878,-2.7802,1.2562;2.6641,3.4625,.331;3.5329,3.2955,-.0423;-2.7723,-.893,-.4612;-3.701,-1.1139,-.3723;.6824,.0256,1.8381;.3644,.2718,2.7349;.1635,-.7499,1.5359;.5419,-2.1939,-1.6898;.1801,-2.2825,-.7836;1.2127,-2.8709,-1.8031;.7803,.5243,-2.0957;-.0271,.6059,-2.6157;.892,-.4393,-1.9712;2.4655,4.3863,.1598; 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0.7264334 0.4694061 0.3397287 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= 3.97D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 -4.34193582e-01 -1.75691011e-01 5.51604185e-02 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 0.000827525 0.003644209 0.003071852 -0.001751248 -0.000463164 -0.003225350 0.003772486 -0.003157373 0.000305594 -0.000993967 -0.000732698 -0.000077212 -0.000850436 -0.000791193 0.000749889 -0.000586564 0.000299326 -0.003002056 0.000540342 -0.001298542 -0.003390149 0.002255810 -0.000894362 0.003505365 0.000609794 0.001446872 -0.000312147 0.000094001 0.001222540 -0.001219888 -0.002892629 0.002843624 0.001208827 0.000291178 0.001106372 0.001484128 0.002606967 0.002007375 -0.000855114 -0.000643749 -0.002624765 0.001712076 -0.001888880 -0.001890424 0.000788951 0.003861552 -0.000557798 -0.000833441 0.002049364 0.000923716 0.001104790 -0.003775260 0.000122368 0.000631724 0.000335571 -0.000855228 0.000989719 -0.000136112 -0.000365727 0.000725420 -0.000600110 -0.001591861 -0.000009460 -0.002074374 0.003754592 -0.002520234 -0.000468136 -0.001546744 0.002846077 0.002124396 -0.002656844 -0.000743791 0.000490042 0.000380774 0.000554834 -0.002973182 -0.000189735 -0.002786830 0.000225674 -0.002169608 -0.000667365 -0.000450052 0.004034300 -0.000036209 0.004034300 0.001862259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657145967776 -688.657146340880 -0.000000373104 -688.657146339679 0.000000001201 -688.657146346990 -0.000000007311 -688.657146347070 -0.000000000080 -688.657146347111 -0.000000000041 -688.657146347 6 6.864523672285e+02 -2.771485116893e+03 8.190644255913e+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) PT12584.200S Tue Aug 1 12:19:09 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 -0.658215 0.330143 0.339645 0.508226 0.423349 0.390030 -0.598249 0.301111 -0.713789 0.495077 0.299451 0.480505 -0.740610 0.312117 -0.598589 0.305450 -0.669239 0.312278 -0.754976 0.471491 0.411496 -0.731295 0.386592 0.332940 -0.629009 0.312310 0.374563 0.307197 1.00000 -19.29041 -19.27761 -19.26396 -19.26349 -19.26268 -19.26212 -19.25390 -19.24757 -19.24659 -1.19702 -1.16525 -1.16158 -1.15444 -1.15138 -1.14699 -1.13964 -1.13314 -1.12894 -0.71068 -0.69898 -0.68828 -0.68757 -0.67663 -0.67263 -0.67212 -0.66738 -0.66060 -0.65875 -0.57726 -0.56243 -0.54755 -0.54508 -0.53306 -0.52448 -0.51304 -0.50320 -0.49113 -0.46973 -0.46615 -0.45963 -0.45791 -0.45420 -0.45349 -0.44869 -0.44137 -0.12044 -0.10221 -0.09422 -0.07708 -0.07313 -0.04842 -0.04726 -0.01953 -0.01933 -0.01126 -0.00252 -0.00203 0.00169 0.01195 0.01440 0.01571 0.02800 0.03451 0.03895 0.04588 0.04852 0.06393 0.06612 0.06849 0.07687 0.08208 0.08655 0.09165 0.09457 0.10887 0.11188 0.11815 0.12144 0.12963 0.13395 0.13507 0.14120 0.15049 0.15272 0.16106 0.17140 0.17738 0.17929 0.18181 0.19563 0.19638 0.21233 0.22264 0.22857 0.24070 0.27822 0.29108 0.30077 0.32698 0.34321 0.36773 0.37474 0.37934 0.38936 0.39559 0.40778 0.41206 0.42106 0.42824 0.45085 0.46606 0.46747 0.47203 0.48818 0.49310 0.52599 0.54143 0.54784 0.55946 0.76840 0.77649 0.80277 0.80844 0.82722 0.82962 0.84328 0.84747 0.85610 0.85842 0.86438 0.88464 0.88552 0.88973 0.90353 0.91562 0.92488 0.93013 0.93328 0.94377 0.95162 0.95453 0.96215 0.96820 0.99128 1.00275 1.03664 1.07615 1.10512 1.11947 1.12972 1.13193 1.14388 1.15077 1.15774 1.17054 1.18921 1.20049 1.20368 1.22189 1.23300 1.24412 1.25645 1.27064 1.27701 1.28865 1.30385 1.32394 1.34047 1.35297 1.37185 1.38018 1.38936 1.41650 1.42247 1.43613 1.44211 1.47116 1.48572 1.50060 1.52335 1.54422 1.55450 1.56736 1.57891 1.60457 1.63107 1.66267 1.67939 1.68988 1.74860 1.80853 1.83420 1.84611 1.85356 1.89117 1.89840 1.91336 1.91630 1.94039 1.95207 1.97930 1.98512 2.06112 2.12034 2.14166 2.14377 2.16223 2.18424 2.20483 2.21841 2.23383 2.24305 2.25400 2.27586 2.33968 2.35608 2.37968 2.42729 2.43528 2.43874 2.44871 2.49817 2.50896 2.54718 2.59786 2.62613 2.65532 2.66229 2.67323 2.68998 2.71499 2.93553 2.94832 2.95265 2.95715 2.97018 2.99412 2.99681 3.00255 3.00764 3.01016 3.02066 3.02184 3.05120 3.06010 3.10624 3.11764 3.13199 3.16340 3.17075 3.17314 3.18413 3.18899 3.19851 3.21738 3.22022 3.25952 3.52289 3.55603 3.56481 3.56553 3.57397 3.58951 3.59645 3.61107 3.64327 3.72043 3.72696 3.73377 3.75536 3.76393 3.77351 3.78089 3.79586 3.80841 3.84147 4.79683 4.81096 4.83713 4.85519 4.86248 4.86551 4.88322 4.93356 4.93454 5.18860 5.20824 5.24477 5.25225 5.28478 5.30579 5.32076 5.35052 5.48231 5.49273 5.50399 5.51550 5.52556 5.53491 5.55439 5.62130 5.66847 5.76320 49.71098 49.72930 49.75178 49.76575 49.76881 49.77433 49.80069 49.80760 49.81400 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 -0.664810 0.335516 0.340278 0.516129 0.406988 0.379708 -0.619703 0.304306 -0.689784 0.498222 0.305229 0.488458 -0.710814 0.314708 -0.622870 0.311420 -0.688009 0.329047 -0.779088 0.483069 0.404129 -0.722754 0.373634 0.333933 -0.629041 0.332750 0.354655 0.314693 1.00000 -6.21718724e-01 -3.24480524e-01 1.47397781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5803 -0.8247 0.3746 1.8215 6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070 24.3898 -0.0003 -24.3896 -3.9297 1.9003 2.8070 -53.5856 -3.1388 9.0226 -112.8427 11.9566 -20.8338 23.9009 -10.7313 -5.7050 -4.9331 -966.8981 -804.7373 -246.3344 169.4086 -35.5781 -172.3555 8.5125 33.7194 46.3918 37.5008 -243.7864 -170.2746 23.0455 5.7269 -21.9323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6571463 4.483E-9 7.034E-6 -6.0500286,0.0250086,6.0250199,14.4037628,2.7097718,9.614319 C01 [X(H19O9)] 0.2079298 0.08844 0.6800672 -0.000000576 -0.000002764 -0.000002238 -0.000001538 0.000000703 -0.000001692 0.000003894 0.000000028 -0.000000199 0.000000880 0.000006338 0.000008143 0.000003534 -0.000008300 -0.000002684 0.000011405 -0.000007151 0.000016219 -0.000001307 -0.000002379 0.000001619 0.000000796 -0.000000026 0.000002079 0.000003048 0.000004626 0.000001696 0.000001147 0.000000953 0.000001974 -0.000000187 0.000002242 0.000001316 -0.000003191 -0.000011755 -0.000017247 -0.000012910 0.000002252 0.000004306 0.000002834 -0.000001078 -0.000002314 -0.000006828 -0.000015107 -0.000003114 0.000003567 0.000007614 0.000001306 -0.000015268 0.000018067 -0.000011055 -0.000000355 -0.000005004 0.000002814 -0.000000199 0.000001578 -0.000001329 0.000001048 -0.000001054 -0.000005410 0.000005084 0.000002662 0.000002735 -0.000020245 -0.000008578 -0.000009634 0.000014756 -0.000001467 0.000005242 0.000002956 -0.000000390 -0.000000880 0.000007868 0.000008221 0.000016316 -0.000008602 -0.000006348 -0.000005597 0.000006689 0.000013799 -0.000001846 0.000001702 0.000002318 -0.000000524 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6303,-1.0862,-3.0456;-2.0179,-1.2824,-3.9054;-.9549,-1.7661,-2.8666;1.4759,2.414,.1232;-1.5534,-1.7306,.3776;-2.5708,-.9429,-1.4785;-.1169,.6674,4.4165;.4707,.5268,5.1666;.6741,1.8282,.0813;.6389,1.1226,.8741;-.8456,1.2094,4.7364;.6127,1.3382,-.8206;-.6995,-2.0921,.731;-.9181,-2.86,1.2707;2.7493,3.4523,.2265;3.6777,3.2446,.0757;-2.7278,-.9289,-.5141;-3.6752,-.853,-.368;.5949,.101,1.8406;.3206,.3179,2.7561;.1344,-.7169,1.5609;.5433,-2.2446,-1.7291;.2181,-2.3695,-.8108;1.2045,-2.924,-1.8988;.5471,.5195,-2.0751;-.2958,.4672,-2.5525;.8069,-.4161,-1.9663;2.6618,4.4104,.1755; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization basicity/ CONF205 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:-1.6303,-1.0862,-3.0456;-2.0179,-1.2824,-3.9054;-.9549,-1.7661,-2.8666;1.476,2.414,.1232;-1.5534,-1.7306,.3776;-2.5708,-.9429,-1.4785;-.1169,.6674,4.4165;.4707,.5268,5.1666;.6741,1.8282,.0813;.6389,1.1226,.8741;-.8456,1.2094,4.7364;.6127,1.3382,-.8206;-.6995,-2.0921,.731;-.9181,-2.86,1.2707;2.7493,3.4523,.2265;3.6777,3.2446,.0757;-2.7278,-.9289,-.5141;-3.6752,-.853,-.368;.5949,.101,1.8406;.3206,.3179,2.7561;.1344,-.7169,1.5609;.5433,-2.2446,-1.7291;.2181,-2.3695,-.8108;1.2045,-2.924,-1.8988;.5471,.5195,-2.0751;-.2958,.4672,-2.5525;.8069,-.4161,-1.9663;2.6618,4.4104,.1755; Optimization basicity/ CONF205 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/CONF205/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 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 6 9 15 13 17 17 8 11 20 10 12 19 25 14 21 23 16 28 18 20 21 23 24 27 26 27 0.9633 0.9749 1.8333 0.9939 1.6463 0.9924 1.6784 0.9772 0.9631 0.9629 1.7523 1.0618 1.0284 1.4071 1.4994 0.9637 1.8098 1.8155 0.9632 0.9634 0.9616 0.98 0.9794 0.9821 0.9631 1.8626 0.9701 0.9771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 8 8 11 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 23 23 24 13 12 12 26 22 1 1 1 6 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 23 25 25 25 27 3 6 6 17 11 20 20 10 12 12 14 21 23 21 23 23 16 28 28 6 18 18 20 21 21 24 27 27 22 26 27 27 25 107.494 124.9178 104.6486 157.9925 106.5676 123.8202 128.0229 112.7609 111.4665 109.6428 107.1251 106.4318 100.8463 116.9489 117.9414 105.8243 126.8447 123.6188 107.0824 113.8977 130.2673 108.0167 119.3217 115.1381 108.6664 107.6034 106.9031 124.9557 160.3861 118.6278 114.7077 103.5426 156.4334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 13 9 9 7 13 9 13 9 9 7 13 4 5 10 12 20 21 4 5 10 12 20 21 15 17 19 25 19 19 15 17 19 25 19 19 8 3 1 5 18 12 8 3 1 5 18 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.3487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.9804 175.7206 176.6554 181.6505 169.1777 183.3606 189.6469 177.5145 183.3405 181.713 180.565 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 2 2 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 23 23 1 1 5 5 14 14 23 23 5 14 21 24 27 23 24 12 26 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 13 13 13 13 13 13 13 13 13 22 22 22 22 25 25 3 6 6 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 27 27 27 27 6 17 17 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 5 18 10 20 10 20 10 20 22 22 22 13 13 25 25 22 22 -134.6447 159.8451 35.6932 -118.613 105.5529 45.184 -90.6501 70.8489 -128.7892 -54.428 105.9339 78.4151 -149.4463 -157.9069 -25.7683 -134.669 103.3749 101.0331 -20.9231 -120.5816 26.2566 109.8471 -103.3147 2.7369 149.5751 -21.9712 -174.5352 -52.2314 83.7543 -172.9958 -37.0102 52.8734 -171.1409 34.5601 150.7278 -76.1518 176.9539 40.5144 -70.3436 162.9234 98.3098 -32.4817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00038 0.00049 0.00058 0.00063 0.00075 0.00101 0.00124 0.00158 0.00199 0.00278 0.00352 0.00459 0.00533 0.00624 0.00690 0.00845 0.00868 0.00927 0.00998 0.01082 0.01130 0.01214 0.01253 0.01289 0.01427 0.01468 0.01559 0.01625 0.01735 0.01797 0.01992 0.02033 0.02071 0.02167 0.02293 0.02344 0.02448 0.02603 0.02774 0.02979 0.03692 0.03908 0.04019 0.04415 0.05288 0.06286 0.06781 0.06890 0.07522 0.08200 0.08548 0.09108 0.10259 0.10280 0.10414 0.12884 0.29503 0.33758 0.36479 0.43036 0.43775 0.46435 0.46452 0.47446 0.47817 0.48633 0.49225 0.51113 0.53429 0.53468 0.53508 0.53707 0.53720 0.53957 0.54061 0.54246 1.30784 Angle between quadratic step and forces= 77.03 degrees. 1 2 3 0.00276262 0.00000436 0.00000000 0.00000234 0.00000055 0.00000055 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 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 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 1.82030 1.84237 3.46441 1.87828 3.11101 1.87529 3.17177 1.84665 1.82008 1.81959 3.31132 2.00659 1.94332 2.65907 2.83343 1.82122 3.42009 3.43080 1.82014 1.82064 1.81708 1.85189 1.85081 1.85590 1.82002 3.51985 1.83325 1.84642 1.87612 2.18023 1.82646 2.75749 1.85996 2.16107 2.23442 1.96805 1.94546 1.91363 1.86969 1.85759 1.76010 2.04114 2.05847 1.84698 2.21386 2.15756 1.86894 1.98789 2.27359 1.88525 2.08256 2.00954 1.89659 1.87803 1.86581 2.18089 2.79927 2.07045 2.00203 1.80716 2.73028 3.13023 2.93181 3.06690 3.08322 3.17040 2.95271 3.20025 3.30996 3.09821 3.19989 3.17149 3.15145 -2.34999 2.78982 0.62296 -2.07019 1.84225 0.78861 -1.58214 1.23655 -2.24780 -0.94995 1.84890 1.36860 -2.60833 -2.75600 -0.44974 -2.35042 1.80423 1.76336 -0.36518 -2.10455 0.45826 1.91719 -1.80318 0.04777 2.61058 -0.38347 -3.04621 -0.91161 1.46179 -3.01935 -0.64595 0.92282 -2.98697 0.60319 2.63070 -1.32910 3.08843 0.70711 -1.22773 2.84355 1.71583 -0.56691 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00020 -0.00000 -0.00017 -0.00000 0.00038 -0.00002 0.00001 0.00001 0.00030 -0.00003 0.00007 0.00006 -0.00030 -0.00000 0.00035 0.00063 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00203 0.00007 -0.00009 0.00007 -0.00001 0.00019 0.00058 -0.00004 -0.00006 -0.00037 0.00001 0.00017 0.00008 0.00002 -0.00031 0.00034 -0.00035 -0.00032 0.00068 0.00078 -0.00004 -0.00001 -0.00117 -0.00079 -0.00011 -0.00027 -0.00013 -0.00016 -0.00002 -0.00047 0.00001 -0.00033 0.00011 0.00021 -0.00008 -0.00168 0.00015 0.00034 0.00014 -0.00007 -0.00038 0.00040 0.00017 0.00048 0.00001 -0.00023 0.00018 -0.00049 -0.00016 0.00136 0.00108 -0.00124 -0.00041 -0.00347 -0.00264 -0.00424 -0.00139 -0.00457 -0.00172 0.00245 0.00167 0.00275 0.00198 -0.00196 -0.00208 -0.00221 -0.00233 -0.00062 -0.00513 0.00024 -0.00428 -0.00055 -0.00506 -0.00062 0.00289 -0.00199 -0.00293 -0.00143 -0.00237 -0.00142 -0.00236 -0.00108 -0.00097 -0.00108 0.00210 0.00248 -0.00101 -0.00047 0.00107 0.00083 0.00000 0.00003 0.00020 -0.00000 -0.00017 -0.00000 0.00038 -0.00002 0.00001 0.00001 0.00030 -0.00003 0.00007 0.00006 -0.00030 -0.00000 0.00035 0.00063 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00203 0.00007 -0.00009 0.00007 -0.00001 0.00019 0.00058 -0.00004 -0.00006 -0.00037 0.00001 0.00017 0.00008 0.00002 -0.00031 0.00034 -0.00035 -0.00032 0.00068 0.00077 -0.00005 -0.00001 -0.00117 -0.00080 -0.00011 -0.00027 -0.00013 -0.00016 -0.00002 -0.00047 0.00001 -0.00033 0.00011 0.00021 -0.00008 -0.00168 0.00015 0.00034 0.00014 -0.00007 -0.00038 0.00040 0.00017 0.00048 0.00001 -0.00023 0.00018 -0.00049 -0.00016 0.00136 0.00108 -0.00124 -0.00041 -0.00347 -0.00264 -0.00424 -0.00139 -0.00457 -0.00172 0.00245 0.00167 0.00275 0.00198 -0.00196 -0.00208 -0.00221 -0.00233 -0.00062 -0.00513 0.00024 -0.00428 -0.00055 -0.00506 -0.00062 0.00289 -0.00199 -0.00293 -0.00143 -0.00237 -0.00142 -0.00236 -0.00108 -0.00097 -0.00108 0.00210 0.00248 -0.00101 -0.00047 0.00107 0.00083 1.82030 1.84241 3.46461 1.87828 3.11085 1.87528 3.17215 1.84662 1.82009 1.81960 3.31162 2.00657 1.94339 2.65913 2.83312 1.82122 3.42044 3.43143 1.82014 1.82064 1.81710 1.85188 1.85080 1.85588 1.82003 3.52188 1.83332 1.84633 1.87619 2.18022 1.82665 2.75807 1.85992 2.16101 2.23405 1.96806 1.94563 1.91371 1.86970 1.85728 1.76044 2.04079 2.05815 1.84767 2.21463 2.15751 1.86893 1.98672 2.27280 1.88514 2.08229 2.00941 1.89643 1.87802 1.86534 2.18089 2.79894 2.07056 2.00224 1.80708 2.72860 3.13038 2.93215 3.06704 3.08314 3.17002 2.95311 3.20042 3.31045 3.09822 3.19967 3.17167 3.15096 -2.35015 2.79118 0.62405 -2.07143 1.84184 0.78514 -1.58478 1.23231 -2.24919 -0.95452 1.84717 1.37105 -2.60666 -2.75324 -0.44776 -2.35238 1.80215 1.76115 -0.36751 -2.10516 0.45313 1.91743 -1.80746 0.04722 2.60551 -0.38409 -3.04333 -0.91360 1.45886 -3.02077 -0.64831 0.92139 -2.98934 0.60211 2.62972 -1.33018 3.09053 0.70958 -1.22874 2.84308 1.71690 -0.56608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.011267 0.002762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.231827e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 577.3334143335 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) -0.0222366075 0.000000 0.963259 0.000000 0.974942 1.563007 0.000000 5.651687 6.488433 5.685160 0.000000 3.484235 4.331349 3.299125 5.139984 0.000000 1.833288 2.512062 2.283738 5.496487 2.258523 0.000000 7.813379 8.756082 7.724449 4.901035 4.911866 6.585345 0.000000 8.628842 9.579513 8.474767 5.477991 5.668079 7.454476 0.963144 0.000000 4.856096 5.728554 4.925725 0.993944 4.208873 4.543353 4.557069 5.253142 0.000000 5.039038 5.973727 4.987695 1.712334 3.632282 4.483715 3.650667 4.337005 1.061844 0.000000 8.151348 9.069857 8.165144 5.303017 5.304974 6.799540 0.962888 1.543920 4.935755 4.138677 0.000000 3.982318 4.827285 4.034780 1.671394 3.942723 3.971295 5.330107 6.043687 1.028359 1.708557 5.746619 0.000000 4.017599 4.887678 3.621291 5.040563 0.992359 3.115225 4.640862 5.282338 4.204523 3.485185 5.192730 3.987015 0.000000 4.720649 5.521774 4.279606 5.904589 1.573792 3.736982 4.793838 5.345808 5.092128 4.294590 5.345664 4.933782 0.963749 0.000000 7.105325 7.887712 7.107746 1.646278 6.737872 7.108426 5.790272 6.177078 2.639216 3.209478 6.188174 3.182983 6.549036 7.374745 0.000000 7.528117 8.293478 7.431315 2.353638 7.225473 7.680817 6.315278 6.602173 3.320798 3.791323 6.806153 3.719133 6.933198 7.734075 0.963178 0.000000 2.763653 3.482731 3.062353 5.408574 1.678428 0.977203 5.803117 6.679829 4.419152 4.179750 5.973460 4.048743 2.649056 3.192145 7.052825 7.667829 0.000000 3.377172 3.929821 3.804746 6.119527 2.414131 1.568685 6.153455 7.051550 5.128996 4.904781 6.189874 4.836493 3.405589 3.783501 7.756493 8.429174 0.961560 0.000000 5.498771 6.461961 5.295812 3.012614 3.179676 4.704121 2.731756 3.355439 2.466739 1.407119 3.418886 2.934855 2.777886 3.373714 4.298657 4.743460 4.200703 4.901209 0.000000 6.279945 7.239115 6.130617 3.558139 3.655903 5.280406 1.752273 2.424213 3.091971 2.071452 2.464999 3.730858 3.309123 3.720298 4.703388 5.198002 4.641323 5.205553 0.979977 0.000000 4.946782 5.901877 4.678666 3.697190 2.297034 4.075237 3.183332 3.828958 2.992986 2.027335 3.841106 3.181789 1.809835 2.405258 5.099105 5.518493 3.541562 4.272220 0.979404 1.591844 0.000000 2.792832 3.495972 1.941008 5.099387 3.016413 3.384554 6.832562 7.432153 4.459033 4.257228 7.460640 3.696816 2.760369 3.393133 6.414517 6.573646 3.729274 4.645925 4.271714 5.170418 3.650404 0.000000 3.171372 3.969538 2.442516 5.033551 2.226849 3.202960 6.054756 6.646995 4.315654 3.900129 6.686645 3.728606 1.815499 2.421682 6.432486 6.653759 3.292650 4.201562 3.643588 4.467212 2.891975 0.982098 0.000000 3.567787 4.135829 2.634477 5.714647 3.769964 4.284244 7.384278 7.897290 5.175580 4.938062 8.081680 4.436116 3.351556 3.815175 6.896490 6.933056 4.621799 5.517576 4.848298 5.741071 4.241064 0.963116 1.569784 0.000000 2.874253 3.629881 2.847201 3.047040 3.935904 3.495224 6.527180 7.242172 2.525697 3.011618 6.986557 1.499385 4.031014 4.976267 4.329932 4.674635 3.906383 4.756649 3.938363 4.840734 3.862627 2.785744 3.170669 3.510204 0.000000 2.106432 2.803038 2.349613 3.753456 3.872644 2.884049 6.974149 7.757296 3.119286 3.611689 7.347118 2.140819 4.182607 5.106331 5.089819 5.514485 3.466782 4.234942 4.497431 5.346326 4.301978 2.955695 3.368107 3.765477 0.970115 0.000000 2.748444 3.534113 2.395204 3.580932 3.576743 3.453232 6.539686 7.202836 3.040955 3.234737 7.092149 2.104180 3.514782 4.407616 4.852400 5.080493 3.855643 4.778525 3.847743 4.803783 3.603345 1.862627 2.344704 2.540197 0.977083 1.529622 0.000000 7.681859 8.423891 7.777188 2.322665 7.451260 7.666529 6.302176 6.692915 3.260045 3.922992 6.584086 3.824955 7.341013 8.177753 0.963441 1.549549 7.617884 8.255706 5.061230 5.374850 5.881885 7.239175 7.274090 7.760251 4.967556 5.633712 5.596735 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:3.4594,.7475,-.7502;4.3438,1.0523,-.9799;3.4437,.5918,.2121;-2.0572,1.9109,-.3551;1.3414,-1.9348,-.0722;2.6361,-.7233,-1.4712;-3.4963,-2.7722,-.2209;-4.1918,-3.0818,.369;-1.3697,1.2395,-.6092;-1.5227,.298,-.1426;-3.7381,-3.0622,-1.1066;-.4202,1.5769,-.4038;.9478,-1.9561,.8385;1.0857,-2.8441,1.1866;-3.2366,3.0087,-.0174;-3.3865,3.4553,.8227;2.0006,-1.4624,-1.5417;2.2365,-1.9848,-2.3137;-1.6172,-.9359,.5271;-2.2853,-1.5906,.2349;-.7657,-1.3987,.6687;2.2937,.2774,1.7438;1.8384,-.585,1.6277;2.5334,.3574,2.6732;.9702,1.9832,-.0165;1.6833,1.8768,-.6656;1.3184,1.5387,.7808;-3.7088,3.5088,-.692; 0.7264334 0.4694061 0.3397287 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= 3.97D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657146347099 -688.657146347 1 6.864523621279e+02 -2.771485104485e+03 8.190644182837e+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= 3.51D+01 1.34D+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= 1.21D+00 1.61D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.61D-03 1.00D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.59D-05 4.98D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.26D-08 3.19D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.74D-11 5.86D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.92D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.016 1.587 76.855 -0.033 -0.480 69.408 87.875 2.094 86.388 -0.234 -0.746 86.570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3698.400S Tue Aug 1 12:26:53 2023 -19.29041 -19.27761 -19.26396 -19.26349 -19.26268 -19.26212 -19.25390 -19.24757 -19.24659 -1.19702 -1.16525 -1.16158 -1.15444 -1.15138 -1.14699 -1.13964 -1.13314 -1.12894 -0.71068 -0.69898 -0.68828 -0.68757 -0.67663 -0.67263 -0.67212 -0.66738 -0.66060 -0.65875 -0.57726 -0.56243 -0.54755 -0.54508 -0.53306 -0.52448 -0.51304 -0.50320 -0.49113 -0.46973 -0.46615 -0.45963 -0.45791 -0.45420 -0.45349 -0.44869 -0.44137 -0.12044 -0.10221 -0.09422 -0.07708 -0.07313 -0.04842 -0.04726 -0.01953 -0.01933 -0.01126 -0.00252 -0.00203 0.00169 0.01195 0.01440 0.01571 0.02800 0.03451 0.03895 0.04588 0.04852 0.06393 0.06612 0.06849 0.07687 0.08208 0.08655 0.09165 0.09457 0.10887 0.11188 0.11815 0.12144 0.12963 0.13395 0.13507 0.14120 0.15049 0.15272 0.16106 0.17140 0.17738 0.17929 0.18181 0.19563 0.19638 0.21233 0.22264 0.22857 0.24070 0.27822 0.29108 0.30077 0.32698 0.34321 0.36773 0.37474 0.37934 0.38936 0.39559 0.40778 0.41206 0.42106 0.42824 0.45085 0.46606 0.46747 0.47203 0.48818 0.49310 0.52599 0.54143 0.54784 0.55946 0.76840 0.77649 0.80277 0.80844 0.82722 0.82962 0.84328 0.84747 0.85610 0.85842 0.86438 0.88464 0.88552 0.88973 0.90353 0.91562 0.92488 0.93014 0.93328 0.94377 0.95162 0.95453 0.96215 0.96820 0.99128 1.00275 1.03664 1.07615 1.10512 1.11947 1.12972 1.13193 1.14388 1.15077 1.15774 1.17054 1.18921 1.20049 1.20368 1.22189 1.23300 1.24412 1.25645 1.27064 1.27701 1.28865 1.30385 1.32394 1.34047 1.35297 1.37185 1.38018 1.38936 1.41650 1.42247 1.43613 1.44211 1.47116 1.48572 1.50060 1.52335 1.54422 1.55450 1.56736 1.57891 1.60457 1.63107 1.66267 1.67939 1.68988 1.74860 1.80853 1.83420 1.84611 1.85356 1.89117 1.89840 1.91336 1.91630 1.94039 1.95207 1.97930 1.98512 2.06112 2.12034 2.14166 2.14377 2.16223 2.18424 2.20483 2.21841 2.23383 2.24305 2.25400 2.27586 2.33968 2.35608 2.37968 2.42729 2.43528 2.43874 2.44871 2.49817 2.50896 2.54718 2.59786 2.62613 2.65532 2.66229 2.67323 2.68998 2.71499 2.93553 2.94832 2.95265 2.95715 2.97018 2.99412 2.99681 3.00255 3.00764 3.01016 3.02066 3.02184 3.05120 3.06010 3.10624 3.11764 3.13199 3.16340 3.17075 3.17314 3.18413 3.18899 3.19851 3.21738 3.22022 3.25952 3.52289 3.55603 3.56481 3.56553 3.57397 3.58951 3.59645 3.61107 3.64327 3.72043 3.72696 3.73377 3.75536 3.76393 3.77351 3.78089 3.79586 3.80841 3.84147 4.79683 4.81096 4.83713 4.85519 4.86248 4.86551 4.88322 4.93356 4.93454 5.18860 5.20824 5.24477 5.25225 5.28478 5.30579 5.32076 5.35052 5.48231 5.49273 5.50399 5.51550 5.52556 5.53491 5.55439 5.62130 5.66847 5.76320 49.71098 49.72930 49.75178 49.76575 49.76881 49.77433 49.80069 49.80760 49.81400 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 -0.664810 0.335516 0.340278 0.516129 0.406987 0.379708 -0.619703 0.304306 -0.689784 0.498222 0.305229 0.488458 -0.710814 0.314708 -0.622870 0.311420 -0.688009 0.329047 -0.779088 0.483069 0.404129 -0.722754 0.373634 0.333933 -0.629041 0.332750 0.354656 0.314693 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 0.010984 -0.010168 0.813025 0.010882 0.003244 0.020745 0.108111 -0.015187 0.058364 1.00000 -6.21718806e-01 -3.24480378e-01 1.47398101e-01 8.10161094e+01 1.58722341e+00 7.68552833e+01 -3.27856793e-02 -4.80405453e-01 6.94082186e+01 -0.5707 0.0004 0.0007 0.0010 2.8718 3.9547 11.8633 29.3177 34.4095 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 11.8149 29.3125 34.4093 42.1933 52.5277 58.9612 66.8698 86.6332 87.1807 91.5331 96.6558 119.2330 146.4556 157.0694 173.2676 189.2692 204.8662 207.9435 210.6335 227.5614 244.2430 251.5750 267.7215 278.1291 296.7536 314.0698 339.1643 349.5913 373.3143 385.3672 423.0586 443.2577 485.2930 501.7101 541.4455 568.6882 572.6633 603.6891 647.3094 699.0500 742.8622 784.6092 819.2074 842.6290 859.9839 916.2288 982.1335 1112.3558 1297.2225 1621.9844 1628.1263 1633.6837 1638.1485 1655.2820 1659.9912 1666.8383 1678.4233 1709.1376 1812.2575 2166.0523 2692.8768 3279.3511 3286.1087 3475.0634 3519.3273 3560.7637 3569.4288 3593.3425 3643.5979 3750.6131 3814.1775 3815.9199 3855.8760 3867.2134 3870.9351 3889.1115 3910.4945 3913.4574 4.7316 5.0976 5.3451 5.2393 5.2400 5.2462 5.6719 2.6323 1.3210 5.7840 5.0177 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-0.000008619 -0.000006350 -0.000005604 0.000006691 0.000013798 -0.000001846 0.000001701 0.000002335 -0.000000526 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6303,-1.0862,-3.0456;-2.0179,-1.2824,-3.9054;-.9549,-1.7661,-2.8666;1.4759,2.414,.1232;-1.5534,-1.7306,.3776;-2.5708,-.9429,-1.4785;-.1169,.6674,4.4165;.4707,.5268,5.1666;.6741,1.8282,.0813;.6389,1.1226,.8741;-.8456,1.2094,4.7364;.6127,1.3382,-.8206;-.6995,-2.0921,.731;-.9181,-2.86,1.2707;2.7493,3.4523,.2265;3.6777,3.2446,.0757;-2.7278,-.9289,-.5141;-3.6752,-.853,-.368;.5949,.101,1.8406;.3206,.3179,2.7561;.1344,-.7169,1.5609;.5433,-2.2446,-1.7291;.2181,-2.3695,-.8108;1.2045,-2.924,-1.8988;.5471,.5195,-2.0751;-.2958,.4672,-2.5525;.8069,-.4161,-1.9663;2.6618,4.4104,.1755; 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:-1.6303,-1.0862,-3.0456;-2.0179,-1.2824,-3.9054;-.9549,-1.7661,-2.8666;1.476,2.414,.1232;-1.5534,-1.7306,.3776;-2.5708,-.9429,-1.4785;-.1169,.6674,4.4165;.4707,.5268,5.1666;.6741,1.8282,.0813;.6389,1.1226,.8741;-.8456,1.2094,4.7364;.6127,1.3382,-.8206;-.6995,-2.0921,.731;-.9181,-2.86,1.2707;2.7493,3.4523,.2265;3.6777,3.2446,.0757;-2.7278,-.9289,-.5141;-3.6752,-.853,-.368;.5949,.101,1.8406;.3206,.3179,2.7561;.1344,-.7169,1.5609;.5433,-2.2446,-1.7291;.2181,-2.3695,-.8108;1.2045,-2.924,-1.8988;.5471,.5195,-2.0751;-.2958,.4672,-2.5525;.8069,-.4161,-1.9663;2.6618,4.4104,.1755; 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/ CONF205 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 45 577.3334143335 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) -0.0222366075 0.000000 0.963259 0.000000 0.974942 1.563007 0.000000 5.651687 6.488433 5.685160 0.000000 3.484235 4.331349 3.299125 5.139984 0.000000 1.833288 2.512062 2.283738 5.496487 2.258523 0.000000 7.813379 8.756082 7.724449 4.901035 4.911866 6.585345 0.000000 8.628842 9.579513 8.474767 5.477991 5.668079 7.454476 0.963144 0.000000 4.856096 5.728554 4.925725 0.993944 4.208873 4.543353 4.557069 5.253142 0.000000 5.039038 5.973727 4.987695 1.712334 3.632282 4.483715 3.650667 4.337005 1.061844 0.000000 8.151348 9.069857 8.165144 5.303017 5.304974 6.799540 0.962888 1.543920 4.935755 4.138677 0.000000 3.982318 4.827285 4.034780 1.671394 3.942723 3.971295 5.330107 6.043687 1.028359 1.708557 5.746619 0.000000 4.017599 4.887678 3.621291 5.040563 0.992359 3.115225 4.640862 5.282338 4.204523 3.485185 5.192730 3.987015 0.000000 4.720649 5.521774 4.279606 5.904589 1.573792 3.736982 4.793838 5.345808 5.092128 4.294590 5.345664 4.933782 0.963749 0.000000 7.105325 7.887712 7.107746 1.646278 6.737872 7.108426 5.790272 6.177078 2.639216 3.209478 6.188174 3.182983 6.549036 7.374745 0.000000 7.528117 8.293478 7.431315 2.353638 7.225473 7.680817 6.315278 6.602173 3.320798 3.791323 6.806153 3.719133 6.933198 7.734075 0.963178 0.000000 2.763653 3.482731 3.062353 5.408574 1.678428 0.977203 5.803117 6.679829 4.419152 4.179750 5.973460 4.048743 2.649056 3.192145 7.052825 7.667829 0.000000 3.377172 3.929821 3.804746 6.119527 2.414131 1.568685 6.153455 7.051550 5.128996 4.904781 6.189874 4.836493 3.405589 3.783501 7.756493 8.429174 0.961560 0.000000 5.498771 6.461961 5.295812 3.012614 3.179676 4.704121 2.731756 3.355439 2.466739 1.407119 3.418886 2.934855 2.777886 3.373714 4.298657 4.743460 4.200703 4.901209 0.000000 6.279945 7.239115 6.130617 3.558139 3.655903 5.280406 1.752273 2.424213 3.091971 2.071452 2.464999 3.730858 3.309123 3.720298 4.703388 5.198002 4.641323 5.205553 0.979977 0.000000 4.946782 5.901877 4.678666 3.697190 2.297034 4.075237 3.183332 3.828958 2.992986 2.027335 3.841106 3.181789 1.809835 2.405258 5.099105 5.518493 3.541562 4.272220 0.979404 1.591844 0.000000 2.792832 3.495972 1.941008 5.099387 3.016413 3.384554 6.832562 7.432153 4.459033 4.257228 7.460640 3.696816 2.760369 3.393133 6.414517 6.573646 3.729274 4.645925 4.271714 5.170418 3.650404 0.000000 3.171372 3.969538 2.442516 5.033551 2.226849 3.202960 6.054756 6.646995 4.315654 3.900129 6.686645 3.728606 1.815499 2.421682 6.432486 6.653759 3.292650 4.201562 3.643588 4.467212 2.891975 0.982098 0.000000 3.567787 4.135829 2.634477 5.714647 3.769964 4.284244 7.384278 7.897290 5.175580 4.938062 8.081680 4.436116 3.351556 3.815175 6.896490 6.933056 4.621799 5.517576 4.848298 5.741071 4.241064 0.963116 1.569784 0.000000 2.874253 3.629881 2.847201 3.047040 3.935904 3.495224 6.527180 7.242172 2.525697 3.011618 6.986557 1.499385 4.031014 4.976267 4.329932 4.674635 3.906383 4.756649 3.938363 4.840734 3.862627 2.785744 3.170669 3.510204 0.000000 2.106432 2.803038 2.349613 3.753456 3.872644 2.884049 6.974149 7.757296 3.119286 3.611689 7.347118 2.140819 4.182607 5.106331 5.089819 5.514485 3.466782 4.234942 4.497431 5.346326 4.301978 2.955695 3.368107 3.765477 0.970115 0.000000 2.748444 3.534113 2.395204 3.580932 3.576743 3.453232 6.539686 7.202836 3.040955 3.234737 7.092149 2.104180 3.514782 4.407616 4.852400 5.080493 3.855643 4.778525 3.847743 4.803783 3.603345 1.862627 2.344704 2.540197 0.977083 1.529622 0.000000 7.681859 8.423891 7.777188 2.322665 7.451260 7.666529 6.302176 6.692915 3.260045 3.922992 6.584086 3.824955 7.341013 8.177753 0.963441 1.549549 7.617884 8.255706 5.061230 5.374850 5.881885 7.239175 7.274090 7.760251 4.967556 5.633712 5.596735 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:3.4594,.7475,-.7502;4.3438,1.0523,-.9799;3.4437,.5918,.2121;-2.0572,1.9109,-.3551;1.3414,-1.9348,-.0722;2.6361,-.7233,-1.4712;-3.4963,-2.7722,-.2209;-4.1918,-3.0818,.369;-1.3697,1.2395,-.6092;-1.5227,.298,-.1426;-3.7381,-3.0622,-1.1066;-.4202,1.5769,-.4038;.9478,-1.9561,.8385;1.0857,-2.8441,1.1866;-3.2366,3.0087,-.0174;-3.3865,3.4553,.8227;2.0006,-1.4624,-1.5417;2.2365,-1.9848,-2.3137;-1.6172,-.9359,.5271;-2.2853,-1.5906,.2349;-.7657,-1.3987,.6687;2.2937,.2774,1.7438;1.8384,-.585,1.6277;2.5334,.3574,2.6732;.9702,1.9832,-.0165;1.6833,1.8768,-.6656;1.3184,1.5387,.7808;-3.7088,3.5088,-.692; 0.7264334 0.4694061 0.3397287 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= 3.97D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657146347101 -688.657146347 1 6.864523697854e+02 -2.771485106346e+03 8.190644124874e+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. PT48.300S Tue Aug 1 12:27:00 2023 -19.29041 -19.27761 -19.26396 -19.26349 -19.26268 -19.26212 -19.25390 -19.24757 -19.24659 -1.19702 -1.16525 -1.16158 -1.15444 -1.15138 -1.14699 -1.13964 -1.13314 -1.12894 -0.71068 -0.69898 -0.68828 -0.68757 -0.67663 -0.67263 -0.67212 -0.66738 -0.66060 -0.65875 -0.57726 -0.56243 -0.54755 -0.54508 -0.53306 -0.52448 -0.51304 -0.50320 -0.49113 -0.46973 -0.46615 -0.45963 -0.45791 -0.45420 -0.45349 -0.44869 -0.44137 -0.12044 -0.10221 -0.09422 -0.07708 -0.07313 -0.04842 -0.04726 -0.01953 -0.01933 -0.01126 -0.00252 -0.00203 0.00169 0.01195 0.01440 0.01571 0.02800 0.03451 0.03895 0.04588 0.04852 0.06393 0.06612 0.06849 0.07687 0.08208 0.08655 0.09165 0.09457 0.10887 0.11188 0.11815 0.12144 0.12963 0.13395 0.13507 0.14120 0.15049 0.15272 0.16106 0.17139 0.17738 0.17929 0.18181 0.19563 0.19638 0.21233 0.22264 0.22857 0.24070 0.27822 0.29108 0.30077 0.32698 0.34321 0.36773 0.37474 0.37934 0.38936 0.39559 0.40778 0.41206 0.42106 0.42824 0.45085 0.46606 0.46747 0.47203 0.48818 0.49310 0.52599 0.54143 0.54784 0.55946 0.76840 0.77649 0.80277 0.80844 0.82722 0.82962 0.84328 0.84747 0.85610 0.85842 0.86438 0.88464 0.88552 0.88973 0.90353 0.91562 0.92488 0.93013 0.93328 0.94377 0.95162 0.95453 0.96215 0.96820 0.99128 1.00275 1.03664 1.07615 1.10512 1.11947 1.12972 1.13193 1.14388 1.15077 1.15774 1.17054 1.18921 1.20049 1.20368 1.22189 1.23300 1.24412 1.25645 1.27064 1.27700 1.28865 1.30385 1.32394 1.34047 1.35297 1.37185 1.38018 1.38936 1.41650 1.42247 1.43613 1.44211 1.47116 1.48572 1.50060 1.52335 1.54422 1.55450 1.56736 1.57891 1.60457 1.63107 1.66267 1.67939 1.68988 1.74860 1.80853 1.83420 1.84611 1.85356 1.89117 1.89840 1.91336 1.91630 1.94039 1.95206 1.97930 1.98512 2.06112 2.12034 2.14166 2.14377 2.16223 2.18424 2.20483 2.21841 2.23383 2.24305 2.25400 2.27586 2.33968 2.35608 2.37968 2.42729 2.43528 2.43874 2.44871 2.49817 2.50896 2.54718 2.59786 2.62613 2.65532 2.66229 2.67323 2.68998 2.71499 2.93553 2.94832 2.95265 2.95714 2.97018 2.99412 2.99681 3.00255 3.00764 3.01016 3.02066 3.02184 3.05120 3.06010 3.10624 3.11764 3.13199 3.16340 3.17075 3.17314 3.18413 3.18899 3.19851 3.21738 3.22022 3.25952 3.52289 3.55603 3.56481 3.56553 3.57397 3.58951 3.59645 3.61107 3.64327 3.72043 3.72696 3.73377 3.75536 3.76393 3.77351 3.78089 3.79586 3.80841 3.84147 4.79683 4.81096 4.83713 4.85519 4.86248 4.86551 4.88322 4.93356 4.93454 5.18860 5.20824 5.24477 5.25225 5.28478 5.30579 5.32076 5.35052 5.48231 5.49273 5.50399 5.51550 5.52556 5.53491 5.55439 5.62130 5.66847 5.76320 49.71098 49.72930 49.75178 49.76575 49.76881 49.77433 49.80069 49.80760 49.81400 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 -0.664810 0.335516 0.340278 0.516129 0.406988 0.379708 -0.619703 0.304306 -0.689784 0.498222 0.305229 0.488458 -0.710814 0.314708 -0.622870 0.311420 -0.688009 0.329047 -0.779088 0.483069 0.404129 -0.722754 0.373634 0.333933 -0.629041 0.332750 0.354655 0.314693 1.00000 -1.5803 -0.8247 0.3746 1.8215 6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070 24.3898 -0.0003 -24.3896 -3.9297 1.9003 2.8070 -53.5856 -3.1388 9.0226 -112.8427 11.9566 -20.8338 23.9009 -10.7313 -5.7050 -4.9331 -966.8979 -804.7372 -246.3344 169.4087 -35.5781 -172.3555 8.5125 33.7194 46.3918 37.5009 -243.7864 -170.2746 23.0455 5.7269 -21.9323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF205 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6571463 RMSD=1.420e-09 Dipole=0.2079299,0.08844,0.6800674 Quadrupole=-6.0500285,0.0250079,6.0250206,14.4037631,2.7097716,9.61432 PG=C01 [X(H19O9)] 0 -1.630280451 -1.0861704963 -3.0456240348 0 -2.0178735783 -1.2824068306 -3.905351468 0 -0.9548899034 -1.7660914561 -2.8665507918 0 1.4759496695 2.4140192101 0.1232205211 0 -1.5534002677 -1.730585188 0.3776364975 0 -2.5708422045 -0.9429481128 -1.4785328354 0 -0.1168608865 0.6673834779 4.4165135848 0 0.4706619695 0.5267805283 5.1666434931 0 0.6740521646 1.8282459656 0.0813393424 0 0.6388781654 1.1226494471 0.8740619616 0 -0.8456294604 1.2093668838 4.7363621567 0 0.6126926187 1.3381650812 -0.8206462678 0 -0.6994650664 -2.0921414477 0.7309755621 0 -0.9181405305 -2.8600464206 1.2707111404 0 2.7493115802 3.45234273 0.2264883591 0 3.6776555538 3.2445907066 0.0757317939 0 -2.7277876971 -0.9288937237 -0.5141181588 0 -3.6751522859 -0.8529994224 -0.3680459574 0 0.5949071379 0.1010019052 1.8406474233 0 0.3206372664 0.317947641 2.7561066467 0 0.1343611393 -0.716852343 1.5609257593 0 0.5433305086 -2.2446264732 -1.7290739172 0 0.2180876194 -2.3694881267 -0.8108460815 0 1.20452079 -2.9240481074 -1.8987956364 0 0.5471387706 0.5195382363 -2.0751214322 0 -0.2957884363 0.4672063059 -2.5524655783 0 0.8069225426 -0.4160688547 -1.9662950334 0 2.6618251285 4.4104498865 0.175548718 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:-1.6303,-1.0862,-3.0456;-2.0179,-1.2824,-3.9054;-.9549,-1.7661,-2.8666;1.476,2.414,.1232;-1.5534,-1.7306,.3776;-2.5708,-.9429,-1.4785;-.1169,.6674,4.4165;.4707,.5268,5.1666;.6741,1.8282,.0813;.6389,1.1226,.8741;-.8456,1.2094,4.7364;.6127,1.3382,-.8206;-.6995,-2.0921,.731;-.9181,-2.86,1.2707;2.7493,3.4523,.2265;3.6777,3.2446,.0757;-2.7278,-.9289,-.5141;-3.6752,-.853,-.368;.5949,.101,1.8406;.3206,.3179,2.7561;.1344,-.7169,1.5609;.5433,-2.2446,-1.7291;.2181,-2.3695,-.8108;1.2045,-2.924,-1.8988;.5471,.5195,-2.0751;-.2958,.4672,-2.5525;.8069,-.4161,-1.9663;2.6618,4.4104,.1755; 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/ CONF205 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 45 577.3334143335 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) -0.0222366075 0.000000 0.963259 0.000000 0.974942 1.563007 0.000000 5.651687 6.488433 5.685160 0.000000 3.484235 4.331349 3.299125 5.139984 0.000000 1.833288 2.512062 2.283738 5.496487 2.258523 0.000000 7.813379 8.756082 7.724449 4.901035 4.911866 6.585345 0.000000 8.628842 9.579513 8.474767 5.477991 5.668079 7.454476 0.963144 0.000000 4.856096 5.728554 4.925725 0.993944 4.208873 4.543353 4.557069 5.253142 0.000000 5.039038 5.973727 4.987695 1.712334 3.632282 4.483715 3.650667 4.337005 1.061844 0.000000 8.151348 9.069857 8.165144 5.303017 5.304974 6.799540 0.962888 1.543920 4.935755 4.138677 0.000000 3.982318 4.827285 4.034780 1.671394 3.942723 3.971295 5.330107 6.043687 1.028359 1.708557 5.746619 0.000000 4.017599 4.887678 3.621291 5.040563 0.992359 3.115225 4.640862 5.282338 4.204523 3.485185 5.192730 3.987015 0.000000 4.720649 5.521774 4.279606 5.904589 1.573792 3.736982 4.793838 5.345808 5.092128 4.294590 5.345664 4.933782 0.963749 0.000000 7.105325 7.887712 7.107746 1.646278 6.737872 7.108426 5.790272 6.177078 2.639216 3.209478 6.188174 3.182983 6.549036 7.374745 0.000000 7.528117 8.293478 7.431315 2.353638 7.225473 7.680817 6.315278 6.602173 3.320798 3.791323 6.806153 3.719133 6.933198 7.734075 0.963178 0.000000 2.763653 3.482731 3.062353 5.408574 1.678428 0.977203 5.803117 6.679829 4.419152 4.179750 5.973460 4.048743 2.649056 3.192145 7.052825 7.667829 0.000000 3.377172 3.929821 3.804746 6.119527 2.414131 1.568685 6.153455 7.051550 5.128996 4.904781 6.189874 4.836493 3.405589 3.783501 7.756493 8.429174 0.961560 0.000000 5.498771 6.461961 5.295812 3.012614 3.179676 4.704121 2.731756 3.355439 2.466739 1.407119 3.418886 2.934855 2.777886 3.373714 4.298657 4.743460 4.200703 4.901209 0.000000 6.279945 7.239115 6.130617 3.558139 3.655903 5.280406 1.752273 2.424213 3.091971 2.071452 2.464999 3.730858 3.309123 3.720298 4.703388 5.198002 4.641323 5.205553 0.979977 0.000000 4.946782 5.901877 4.678666 3.697190 2.297034 4.075237 3.183332 3.828958 2.992986 2.027335 3.841106 3.181789 1.809835 2.405258 5.099105 5.518493 3.541562 4.272220 0.979404 1.591844 0.000000 2.792832 3.495972 1.941008 5.099387 3.016413 3.384554 6.832562 7.432153 4.459033 4.257228 7.460640 3.696816 2.760369 3.393133 6.414517 6.573646 3.729274 4.645925 4.271714 5.170418 3.650404 0.000000 3.171372 3.969538 2.442516 5.033551 2.226849 3.202960 6.054756 6.646995 4.315654 3.900129 6.686645 3.728606 1.815499 2.421682 6.432486 6.653759 3.292650 4.201562 3.643588 4.467212 2.891975 0.982098 0.000000 3.567787 4.135829 2.634477 5.714647 3.769964 4.284244 7.384278 7.897290 5.175580 4.938062 8.081680 4.436116 3.351556 3.815175 6.896490 6.933056 4.621799 5.517576 4.848298 5.741071 4.241064 0.963116 1.569784 0.000000 2.874253 3.629881 2.847201 3.047040 3.935904 3.495224 6.527180 7.242172 2.525697 3.011618 6.986557 1.499385 4.031014 4.976267 4.329932 4.674635 3.906383 4.756649 3.938363 4.840734 3.862627 2.785744 3.170669 3.510204 0.000000 2.106432 2.803038 2.349613 3.753456 3.872644 2.884049 6.974149 7.757296 3.119286 3.611689 7.347118 2.140819 4.182607 5.106331 5.089819 5.514485 3.466782 4.234942 4.497431 5.346326 4.301978 2.955695 3.368107 3.765477 0.970115 0.000000 2.748444 3.534113 2.395204 3.580932 3.576743 3.453232 6.539686 7.202836 3.040955 3.234737 7.092149 2.104180 3.514782 4.407616 4.852400 5.080493 3.855643 4.778525 3.847743 4.803783 3.603345 1.862627 2.344704 2.540197 0.977083 1.529622 0.000000 7.681859 8.423891 7.777188 2.322665 7.451260 7.666529 6.302176 6.692915 3.260045 3.922992 6.584086 3.824955 7.341013 8.177753 0.963441 1.549549 7.617884 8.255706 5.061230 5.374850 5.881885 7.239175 7.274090 7.760251 4.967556 5.633712 5.596735 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:3.4594,.7475,-.7502;4.3438,1.0523,-.9799;3.4437,.5918,.2121;-2.0572,1.9109,-.3551;1.3414,-1.9348,-.0722;2.6361,-.7233,-1.4712;-3.4963,-2.7722,-.2209;-4.1918,-3.0818,.369;-1.3697,1.2395,-.6092;-1.5227,.298,-.1426;-3.7381,-3.0622,-1.1066;-.4202,1.5769,-.4038;.9478,-1.9561,.8385;1.0857,-2.8441,1.1866;-3.2366,3.0087,-.0174;-3.3865,3.4553,.8227;2.0006,-1.4624,-1.5417;2.2365,-1.9848,-2.3137;-1.6172,-.9359,.5271;-2.2853,-1.5906,.2349;-.7657,-1.3987,.6687;2.2937,.2774,1.7438;1.8384,-.585,1.6277;2.5334,.3574,2.6732;.9702,1.9832,-.0165;1.6833,1.8768,-.6656;1.3184,1.5387,.7808;-3.7088,3.5088,-.692; 0.7264334 0.4694061 0.3397287 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= 3.97D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657146347101 -688.657146347 1 6.864523697854e+02 -2.771485106346e+03 8.190644124874e+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. PT1315.400S Tue Aug 1 12:30:07 2023 -19.29041 -19.27761 -19.26396 -19.26349 -19.26268 -19.26212 -19.25390 -19.24757 -19.24659 -1.19702 -1.16525 -1.16158 -1.15444 -1.15138 -1.14699 -1.13964 -1.13314 -1.12894 -0.71068 -0.69898 -0.68828 -0.68757 -0.67663 -0.67263 -0.67212 -0.66738 -0.66060 -0.65875 -0.57726 -0.56243 -0.54755 -0.54508 -0.53306 -0.52448 -0.51304 -0.50320 -0.49113 -0.46973 -0.46615 -0.45963 -0.45791 -0.45420 -0.45349 -0.44869 -0.44137 -0.12044 -0.10221 -0.09422 -0.07708 -0.07313 -0.04842 -0.04726 -0.01953 -0.01933 -0.01126 -0.00252 -0.00203 0.00169 0.01195 0.01440 0.01571 0.02800 0.03451 0.03895 0.04588 0.04852 0.06393 0.06612 0.06849 0.07687 0.08208 0.08655 0.09165 0.09457 0.10887 0.11188 0.11815 0.12144 0.12963 0.13395 0.13507 0.14120 0.15049 0.15272 0.16106 0.17139 0.17738 0.17929 0.18181 0.19563 0.19638 0.21233 0.22264 0.22857 0.24070 0.27822 0.29108 0.30077 0.32698 0.34321 0.36773 0.37474 0.37934 0.38936 0.39559 0.40778 0.41206 0.42106 0.42824 0.45085 0.46606 0.46747 0.47203 0.48818 0.49310 0.52599 0.54143 0.54784 0.55946 0.76840 0.77649 0.80277 0.80844 0.82722 0.82962 0.84328 0.84747 0.85610 0.85842 0.86438 0.88464 0.88552 0.88973 0.90353 0.91562 0.92488 0.93013 0.93328 0.94377 0.95162 0.95453 0.96215 0.96820 0.99128 1.00275 1.03664 1.07615 1.10512 1.11947 1.12972 1.13193 1.14388 1.15077 1.15774 1.17054 1.18921 1.20049 1.20368 1.22189 1.23300 1.24412 1.25645 1.27064 1.27700 1.28865 1.30385 1.32394 1.34047 1.35297 1.37185 1.38018 1.38936 1.41650 1.42247 1.43613 1.44211 1.47116 1.48572 1.50060 1.52335 1.54422 1.55450 1.56736 1.57891 1.60457 1.63107 1.66267 1.67939 1.68988 1.74860 1.80853 1.83420 1.84611 1.85356 1.89117 1.89840 1.91336 1.91630 1.94039 1.95206 1.97930 1.98512 2.06112 2.12034 2.14166 2.14377 2.16223 2.18424 2.20483 2.21841 2.23383 2.24305 2.25400 2.27586 2.33968 2.35608 2.37968 2.42729 2.43528 2.43874 2.44871 2.49817 2.50896 2.54718 2.59786 2.62613 2.65532 2.66229 2.67323 2.68998 2.71499 2.93553 2.94832 2.95265 2.95714 2.97018 2.99412 2.99681 3.00255 3.00764 3.01016 3.02066 3.02184 3.05120 3.06010 3.10624 3.11764 3.13199 3.16340 3.17075 3.17314 3.18413 3.18899 3.19851 3.21738 3.22022 3.25952 3.52289 3.55603 3.56481 3.56553 3.57397 3.58951 3.59645 3.61107 3.64327 3.72043 3.72696 3.73377 3.75536 3.76393 3.77351 3.78089 3.79586 3.80841 3.84147 4.79683 4.81096 4.83713 4.85519 4.86248 4.86551 4.88322 4.93356 4.93454 5.18860 5.20824 5.24477 5.25225 5.28478 5.30579 5.32076 5.35052 5.48231 5.49273 5.50399 5.51550 5.52556 5.53491 5.55439 5.62130 5.66847 5.76320 49.71098 49.72930 49.75178 49.76575 49.76881 49.77433 49.80069 49.80760 49.81400 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 -0.664810 0.335516 0.340278 0.516129 0.406988 0.379708 -0.619703 0.304306 -0.689784 0.498222 0.305229 0.488458 -0.710814 0.314708 -0.622870 0.311420 -0.688009 0.329047 -0.779088 0.483069 0.404129 -0.722754 0.373634 0.333933 -0.629041 0.332750 0.354655 0.314693 1.00000 -1.5803 -0.8247 0.3746 1.8215 6.4624 -17.9277 -42.3170 -3.9297 1.9003 2.8070 24.3898 -0.0003 -24.3896 -3.9297 1.9003 2.8070 -53.5856 -3.1388 9.0226 -112.8427 11.9566 -20.8338 23.9009 -10.7313 -5.7050 -4.9331 -966.8979 -804.7372 -246.3344 169.4087 -35.5781 -172.3555 8.5125 33.7194 46.3918 37.5009 -243.7864 -170.2746 23.0455 5.7269 -21.9323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF205 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6571463 RMSD=1.420e-09 Dipole=0.2079299,0.08844,0.6800674 Quadrupole=-6.0500285,0.0250079,6.0250206,14.4037631,2.7097716,9.61432 PG=C01 [X(H19O9)] 0 -1.630280451 -1.0861704963 -3.0456240348 0 -2.0178735783 -1.2824068306 -3.905351468 0 -0.9548899034 -1.7660914561 -2.8665507918 0 1.4759496695 2.4140192101 0.1232205211 0 -1.5534002677 -1.730585188 0.3776364975 0 -2.5708422045 -0.9429481128 -1.4785328354 0 -0.1168608865 0.6673834779 4.4165135848 0 0.4706619695 0.5267805283 5.1666434931 0 0.6740521646 1.8282459656 0.0813393424 0 0.6388781654 1.1226494471 0.8740619616 0 -0.8456294604 1.2093668838 4.7363621567 0 0.6126926187 1.3381650812 -0.8206462678 0 -0.6994650664 -2.0921414477 0.7309755621 0 -0.9181405305 -2.8600464206 1.2707111404 0 2.7493115802 3.45234273 0.2264883591 0 3.6776555538 3.2445907066 0.0757317939 0 -2.7277876971 -0.9288937237 -0.5141181588 0 -3.6751522859 -0.8529994224 -0.3680459574 0 0.5949071379 0.1010019052 1.8406474233 0 0.3206372664 0.317947641 2.7561066467 0 0.1343611393 -0.716852343 1.5609257593 0 0.5433305086 -2.2446264732 -1.7290739172 0 0.2180876194 -2.3694881267 -0.8108460815 0 1.20452079 -2.9240481074 -1.8987956364 0 0.5471387706 0.5195382363 -2.0751214322 0 -0.2957884363 0.4672063059 -2.5524655783 0 0.8069225426 -0.4160688547 -1.9662950334 0 2.6618251285 4.4104498865 0.175548718 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:-1.6303,-1.0862,-3.0456;-2.0179,-1.2824,-3.9054;-.9549,-1.7661,-2.8666;1.476,2.414,.1232;-1.5534,-1.7306,.3776;-2.5708,-.9429,-1.4785;-.1169,.6674,4.4165;.4707,.5268,5.1666;.6741,1.8282,.0813;.6389,1.1226,.8741;-.8456,1.2094,4.7364;.6127,1.3382,-.8206;-.6995,-2.0921,.731;-.9181,-2.86,1.2707;2.7493,3.4523,.2265;3.6777,3.2446,.0757;-2.7278,-.9289,-.5141;-3.6752,-.853,-.368;.5949,.101,1.8406;.3206,.3179,2.7561;.1344,-.7169,1.5609;.5433,-2.2446,-1.7291;.2181,-2.3695,-.8108;1.2045,-2.924,-1.8988;.5471,.5195,-2.0751;-.2958,.4672,-2.5525;.8069,-.4161,-1.9663;2.6618,4.4104,.1755; 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/ CONF205 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 45 577.3334143335 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) -0.0222366075 0.000000 0.963259 0.000000 0.974942 1.563007 0.000000 5.651687 6.488433 5.685160 0.000000 3.484235 4.331349 3.299125 5.139984 0.000000 1.833288 2.512062 2.283738 5.496487 2.258523 0.000000 7.813379 8.756082 7.724449 4.901035 4.911866 6.585345 0.000000 8.628842 9.579513 8.474767 5.477991 5.668079 7.454476 0.963144 0.000000 4.856096 5.728554 4.925725 0.993944 4.208873 4.543353 4.557069 5.253142 0.000000 5.039038 5.973727 4.987695 1.712334 3.632282 4.483715 3.650667 4.337005 1.061844 0.000000 8.151348 9.069857 8.165144 5.303017 5.304974 6.799540 0.962888 1.543920 4.935755 4.138677 0.000000 3.982318 4.827285 4.034780 1.671394 3.942723 3.971295 5.330107 6.043687 1.028359 1.708557 5.746619 0.000000 4.017599 4.887678 3.621291 5.040563 0.992359 3.115225 4.640862 5.282338 4.204523 3.485185 5.192730 3.987015 0.000000 4.720649 5.521774 4.279606 5.904589 1.573792 3.736982 4.793838 5.345808 5.092128 4.294590 5.345664 4.933782 0.963749 0.000000 7.105325 7.887712 7.107746 1.646278 6.737872 7.108426 5.790272 6.177078 2.639216 3.209478 6.188174 3.182983 6.549036 7.374745 0.000000 7.528117 8.293478 7.431315 2.353638 7.225473 7.680817 6.315278 6.602173 3.320798 3.791323 6.806153 3.719133 6.933198 7.734075 0.963178 0.000000 2.763653 3.482731 3.062353 5.408574 1.678428 0.977203 5.803117 6.679829 4.419152 4.179750 5.973460 4.048743 2.649056 3.192145 7.052825 7.667829 0.000000 3.377172 3.929821 3.804746 6.119527 2.414131 1.568685 6.153455 7.051550 5.128996 4.904781 6.189874 4.836493 3.405589 3.783501 7.756493 8.429174 0.961560 0.000000 5.498771 6.461961 5.295812 3.012614 3.179676 4.704121 2.731756 3.355439 2.466739 1.407119 3.418886 2.934855 2.777886 3.373714 4.298657 4.743460 4.200703 4.901209 0.000000 6.279945 7.239115 6.130617 3.558139 3.655903 5.280406 1.752273 2.424213 3.091971 2.071452 2.464999 3.730858 3.309123 3.720298 4.703388 5.198002 4.641323 5.205553 0.979977 0.000000 4.946782 5.901877 4.678666 3.697190 2.297034 4.075237 3.183332 3.828958 2.992986 2.027335 3.841106 3.181789 1.809835 2.405258 5.099105 5.518493 3.541562 4.272220 0.979404 1.591844 0.000000 2.792832 3.495972 1.941008 5.099387 3.016413 3.384554 6.832562 7.432153 4.459033 4.257228 7.460640 3.696816 2.760369 3.393133 6.414517 6.573646 3.729274 4.645925 4.271714 5.170418 3.650404 0.000000 3.171372 3.969538 2.442516 5.033551 2.226849 3.202960 6.054756 6.646995 4.315654 3.900129 6.686645 3.728606 1.815499 2.421682 6.432486 6.653759 3.292650 4.201562 3.643588 4.467212 2.891975 0.982098 0.000000 3.567787 4.135829 2.634477 5.714647 3.769964 4.284244 7.384278 7.897290 5.175580 4.938062 8.081680 4.436116 3.351556 3.815175 6.896490 6.933056 4.621799 5.517576 4.848298 5.741071 4.241064 0.963116 1.569784 0.000000 2.874253 3.629881 2.847201 3.047040 3.935904 3.495224 6.527180 7.242172 2.525697 3.011618 6.986557 1.499385 4.031014 4.976267 4.329932 4.674635 3.906383 4.756649 3.938363 4.840734 3.862627 2.785744 3.170669 3.510204 0.000000 2.106432 2.803038 2.349613 3.753456 3.872644 2.884049 6.974149 7.757296 3.119286 3.611689 7.347118 2.140819 4.182607 5.106331 5.089819 5.514485 3.466782 4.234942 4.497431 5.346326 4.301978 2.955695 3.368107 3.765477 0.970115 0.000000 2.748444 3.534113 2.395204 3.580932 3.576743 3.453232 6.539686 7.202836 3.040955 3.234737 7.092149 2.104180 3.514782 4.407616 4.852400 5.080493 3.855643 4.778525 3.847743 4.803783 3.603345 1.862627 2.344704 2.540197 0.977083 1.529622 0.000000 7.681859 8.423891 7.777188 2.322665 7.451260 7.666529 6.302176 6.692915 3.260045 3.922992 6.584086 3.824955 7.341013 8.177753 0.963441 1.549549 7.617884 8.255706 5.061230 5.374850 5.881885 7.239175 7.274090 7.760251 4.967556 5.633712 5.596735 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:3.4594,.7475,-.7502;4.3438,1.0523,-.9799;3.4437,.5918,.2121;-2.0572,1.9109,-.3551;1.3414,-1.9348,-.0722;2.6361,-.7233,-1.4712;-3.4963,-2.7722,-.2209;-4.1918,-3.0818,.369;-1.3697,1.2395,-.6092;-1.5227,.298,-.1426;-3.7381,-3.0622,-1.1066;-.4202,1.5769,-.4038;.9478,-1.9561,.8385;1.0857,-2.8441,1.1866;-3.2366,3.0087,-.0174;-3.3865,3.4553,.8227;2.0006,-1.4624,-1.5417;2.2365,-1.9848,-2.3137;-1.6172,-.9359,.5271;-2.2853,-1.5906,.2349;-.7657,-1.3987,.6687;2.2937,.2774,1.7438;1.8384,-.585,1.6277;2.5334,.3574,2.6732;.9702,1.9832,-.0165;1.6833,1.8768,-.6656;1.3184,1.5387,.7808;-3.7088,3.5088,-.692; 0.7264334 0.4694061 0.3397287 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= 2.72D-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= 559 559 559 559 559 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665022666394 -688.683583439170 -0.018560772776 -688.683666789556 -0.000083350386 -688.683710368473 -0.000043578917 -688.683722334239 -0.000011965766 -688.683722455856 -0.000000121617 -688.683722497965 -0.000000042109 -688.683722498882 -0.000000000917 -688.683722498955 -0.000000000074 -688.683722499 9 6.863841822297e+02 -2.771470436184e+03 8.190913537296e+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. PT1041.300S Tue Aug 1 12:32:18 2023 -19.29157 -19.27789 -19.26323 -19.26294 -19.26253 -19.26137 -19.25503 -19.24800 -19.24727 -1.19734 -1.16462 -1.16031 -1.15358 -1.15016 -1.14556 -1.13913 -1.13279 -1.12812 -0.71076 -0.69915 -0.68686 -0.68679 -0.67520 -0.67141 -0.67074 -0.66744 -0.65996 -0.65791 -0.57807 -0.56232 -0.54793 -0.54542 -0.53299 -0.52505 -0.51401 -0.50358 -0.49281 -0.47117 -0.46616 -0.45968 -0.45782 -0.45526 -0.45513 -0.45068 -0.44193 -0.12153 -0.10325 -0.09493 -0.07800 -0.07443 -0.04985 -0.04811 -0.02162 -0.02113 -0.01299 -0.00332 -0.00249 0.00068 0.01149 0.01329 0.01400 0.02662 0.03244 0.03789 0.04387 0.04707 0.06199 0.06377 0.06667 0.07389 0.08010 0.08345 0.08961 0.09175 0.10416 0.10932 0.11543 0.11712 0.12622 0.12983 0.13241 0.13780 0.14637 0.14828 0.15698 0.16523 0.17078 0.17448 0.17656 0.18815 0.19158 0.20587 0.20984 0.21738 0.23379 0.25978 0.28130 0.28742 0.31445 0.33039 0.35015 0.35741 0.36128 0.36215 0.37160 0.37236 0.37573 0.38575 0.39688 0.41257 0.42727 0.42850 0.43527 0.43953 0.44555 0.45401 0.45714 0.47726 0.49155 0.49359 0.50717 0.51235 0.51712 0.52349 0.53077 0.54480 0.55424 0.56398 0.57565 0.59322 0.60358 0.60923 0.61955 0.62812 0.63178 0.65006 0.65119 0.65675 0.66933 0.69238 0.69478 0.71029 0.71093 0.72430 0.73646 0.74001 0.74467 0.75467 0.75738 0.76134 0.77249 0.77772 0.78555 0.78787 0.79823 0.80527 0.81382 0.81867 0.83319 0.84739 0.85403 0.86002 0.86550 0.87650 0.88408 0.88697 0.89452 0.89828 0.90983 0.91925 0.92575 0.92935 0.94271 0.95612 0.96641 0.97096 0.98014 0.98580 0.99296 1.00453 1.01079 1.01893 1.02870 1.03330 1.04032 1.04370 1.04631 1.05451 1.06225 1.06793 1.07618 1.08231 1.09120 1.10109 1.11557 1.13146 1.14369 1.15345 1.15630 1.17219 1.18102 1.18681 1.19976 1.20616 1.21408 1.23131 1.23709 1.24838 1.25637 1.26488 1.27940 1.28635 1.29957 1.30648 1.34185 1.35680 1.36254 1.36892 1.38078 1.39088 1.39263 1.40113 1.41715 1.43811 1.45227 1.45661 1.46689 1.47819 1.49954 1.51004 1.53654 1.54560 1.55996 1.57701 1.58009 1.59082 1.62545 1.63689 1.65864 1.67505 1.68781 1.73672 1.75310 1.80267 1.83683 1.85800 1.87713 1.92754 1.97981 2.06114 2.07215 2.08401 2.10091 2.10958 2.12215 2.14470 2.17085 2.54192 2.55711 2.56395 2.57443 2.59799 2.60670 2.62211 2.62750 2.66550 2.67663 2.69776 2.71180 2.75516 2.78273 2.79681 2.82369 2.84767 2.87282 2.90385 2.92684 2.93143 2.97445 2.98633 2.99916 3.02482 3.04650 3.06647 3.08007 3.09377 3.10131 3.11563 3.12035 3.14731 3.15068 3.15784 3.17566 3.18398 3.19763 3.20850 3.21160 3.21866 3.22724 3.23426 3.25201 3.27323 3.27779 3.29084 3.29385 3.29849 3.31015 3.32915 3.33183 3.34974 3.35732 3.36783 3.38069 3.38491 3.39259 3.40324 3.42073 3.43135 3.44543 3.46401 3.49181 3.55581 3.56932 3.65731 3.69296 3.70918 3.74149 3.75121 3.76991 3.81082 3.81868 3.83684 3.86557 3.86637 3.87932 3.88464 3.88857 3.91577 3.92568 3.93916 3.96160 3.97499 3.98471 3.99470 4.00444 4.03536 4.04633 4.08924 4.10186 4.11321 4.14283 4.21291 4.22872 4.24516 4.25823 4.27101 4.28002 4.30323 4.31920 4.44153 4.45377 4.46937 4.49860 4.51318 4.52081 4.52733 4.58139 4.63962 4.64567 4.66004 4.67482 4.68673 4.70515 4.72896 4.74632 4.75308 4.77345 4.80899 4.87487 4.88708 4.94384 4.95868 4.96486 4.97409 4.99151 4.99751 5.02638 5.03637 5.05134 5.05974 5.07307 5.08729 5.09276 5.09726 5.10487 5.10886 5.11039 5.11934 5.13019 5.13567 5.14330 5.14981 5.15598 5.17072 5.17865 5.20784 5.22281 5.24378 5.26970 5.28710 5.29325 5.30258 5.31293 5.32034 5.33001 5.33736 5.34313 5.35495 5.35928 5.37151 5.38537 5.40272 5.41367 5.43028 5.44213 5.44281 5.45422 5.45652 5.45930 5.47110 5.47647 5.49283 5.49696 5.52631 5.54812 5.56622 5.59904 5.59998 5.63803 5.64323 5.64541 5.64988 5.65982 5.67582 5.68592 5.69409 5.71915 5.74422 5.76064 6.55658 6.63447 6.80947 6.81170 6.83640 6.85077 6.86077 6.86998 6.87389 6.88017 6.89020 6.89226 6.91513 6.92104 6.92559 6.95000 6.95767 6.99240 7.02104 14.19576 14.20438 14.21098 14.21860 14.22452 14.22962 14.23488 14.24767 14.25442 14.26254 14.26791 14.27703 14.28893 14.29406 14.29652 14.30612 14.31155 14.33067 14.33511 14.34046 14.35151 14.35482 14.36255 14.36503 14.38862 14.39820 14.43128 14.52919 14.53527 14.53999 14.55167 14.56100 14.57188 14.58046 14.58217 14.69770 14.76970 14.90927 14.92339 14.92912 14.93772 14.94702 14.95663 14.96480 14.96493 49.83167 49.84702 49.86153 49.87041 49.87568 49.90933 49.92028 49.93681 49.95985 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 -0.594155 0.291646 0.322704 0.505676 0.457656 0.373930 -0.505015 0.250915 -0.817786 0.609662 0.249976 0.597611 -0.727712 0.271047 -0.500003 0.249527 -0.628443 0.261446 -0.798041 0.445803 0.414913 -0.661378 0.399701 0.281127 -0.647853 0.294687 0.348644 0.253716 1.00000 -1.6730 -0.6779 0.3424 1.8373 5.2288 -18.3642 -42.0933 -3.7167 1.7713 2.5654 23.6384 0.0454 -23.6837 -3.7167 1.7713 2.5654 -52.8261 -2.7047 8.8293 -109.5855 13.1343 -20.2461 23.2657 -10.3062 -5.5223 -4.6494 -994.7831 -813.6091 -247.1127 164.2132 -37.0911 -167.5797 7.2325 33.7670 45.7205 21.8480 -243.8989 -169.9437 19.8496 5.1995 -20.9696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF205 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6837225 RMSD=4.945e-09 Dipole=0.2410051,0.1477544,0.6652951 Quadrupole=-5.9569291,0.01862,5.9383091,13.9494765,2.6974709,9.2318764 PG=C01[X(H19O9)] 0 -1.630280451 -1.0861704963 -3.0456240348 0 -2.0178735783 -1.2824068306 -3.905351468 0 -0.9548899034 -1.7660914561 -2.8665507918 0 1.4759496695 2.4140192101 0.1232205211 0 -1.5534002677 -1.730585188 0.3776364975 0 -2.5708422045 -0.9429481128 -1.4785328354 0 -0.1168608865 0.6673834779 4.4165135848 0 0.4706619695 0.5267805283 5.1666434931 0 0.6740521646 1.8282459656 0.0813393424 0 0.6388781654 1.1226494471 0.8740619616 0 -0.8456294604 1.2093668838 4.7363621567 0 0.6126926187 1.3381650812 -0.8206462678 0 -0.6994650664 -2.0921414477 0.7309755621 0 -0.9181405305 -2.8600464206 1.2707111404 0 2.7493115802 3.45234273 0.2264883591 0 3.6776555538 3.2445907066 0.0757317939 0 -2.7277876971 -0.9288937237 -0.5141181588 0 -3.6751522859 -0.8529994224 -0.3680459574 0 0.5949071379 0.1010019052 1.8406474233 0 0.3206372664 0.317947641 2.7561066467 0 0.1343611393 -0.716852343 1.5609257593 0 0.5433305086 -2.2446264732 -1.7290739172 0 0.2180876194 -2.3694881267 -0.8108460815 0 1.20452079 -2.9240481074 -1.8987956364 0 0.5471387706 0.5195382363 -2.0751214322 0 -0.2957884363 0.4672063059 -2.5524655783 0 0.8069225426 -0.4160688547 -1.9662950334 0 2.6618251285 4.4104498865 0.175548718