Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization basicity/ CONF187 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:.1296,-2.2444,-.3149;1.0455,-1.9487,-.4044;-.1662,-1.9567,.5582;.5394,1.4275,.4096;3.3396,-1.2217,-1.207;-4.0637,-2.0282,.5365;3.607,2.9686,1.6738;4.0407,3.6729,1.1861;-.5142,1.4259,.4647;-.8447,.6507,1.0173;3.3806,3.3393,2.5298;-.9194,1.3621,-.4813;2.8986,-1.2073,-.3524;3.4721,-1.6963,.245;1.9317,1.4152,.2711;2.37,.5624,.1323;-3.4516,-1.3204,.3251;-3.0869,-1.5071,-.559;-1.3448,-.6851,1.7123;-1.4799,-.6601,2.6633;-2.2111,-.9536,1.2936;-1.8284,-1.5298,-1.9103;-1.0351,-1.8606,-1.4101;-1.92,-2.0712,-2.6984;-1.4583,1.1437,-1.8451;-2.2453,1.6414,-2.0798;-1.6402,.1942,-2.0218;2.5162,1.995,.8078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228800/Gau-16342.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228800/" 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/ CONF187 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9666 0.9657 1.6441 1.9966 1.0551 1.3992 0.9618 0.9593 0.9602 0.9599 1.6993 1.0077 1.0311 1.5867 1.4826 0.9617 1.9096 0.9688 0.9828 0.9744 1.616 1.8467 0.9609 0.9989 0.9945 0.9605 1.7378 0.9604 0.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 106.4288 122.5585 108.4036 106.0361 116.8308 121.6233 110.9373 110.1522 109.0636 113.385 112.3864 95.3791 105.7264 111.4865 118.5933 118.1681 122.1758 109.1856 107.3037 121.6856 107.4564 157.119 117.1263 108.4207 107.4516 100.353 122.8399 96.2303 107.5404 106.0145 121.1167 116.5108 112.0291 107.7576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 9 5 14 4 1 2 1 6 1 9 5 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.88 173.8128 174.8302 170.0507 171.098 171.1135 173.1896 177.8173 174.2421 177.4834 184.5456 180.3778 187.0695 171.5966 188.3129 193.2081 183.2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 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 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -167.9968 70.7828 -52.0219 -45.9344 -167.1548 70.0405 -144.8364 86.2177 -47.5136 -23.2349 -152.1808 74.0879 -109.2305 105.9471 23.9936 -120.8288 40.9973 -101.015 -79.2137 138.774 91.3036 -145.9065 -149.8237 -27.0339 -141.3433 94.1639 98.4833 -26.0095 2.3359 150.1536 118.3468 -93.8356 -115.7106 32.1071 -147.4773 -15.0478 -172.5916 -43.9756 64.6607 -166.7232 47.2436 166.0959 -60.3376 63.0751 -63.3553 -38.3234 -164.7539 -160.8469 72.7227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 590.1918569274 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00091 0.00163 0.00261 0.00283 0.00329 0.00364 0.00387 0.00404 0.00518 0.00552 0.00792 0.00948 0.01026 0.01194 0.01394 0.01461 0.01611 0.01913 0.01991 0.02245 0.02392 0.02619 0.02923 0.03027 0.03401 0.03657 0.04578 0.04675 0.05105 0.05207 0.05625 0.05891 0.05948 0.06231 0.06715 0.07008 0.07264 0.07814 0.07979 0.08114 0.08478 0.08646 0.09348 0.09685 0.10205 0.11054 0.11109 0.12065 0.12285 0.12936 0.13460 0.14075 0.14182 0.14875 0.15284 0.17449 0.18600 0.26516 0.37957 0.40357 0.44559 0.46875 0.48215 0.49379 0.51193 0.52034 0.53489 0.54009 0.54858 0.55094 0.55120 0.55374 0.55423 0.55445 0.55509 0.55615 0.64096 -8.07271200e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.83209 1.83318 3.19773 3.68424 1.97089 2.72793 1.82447 1.81775 1.82001 1.82025 3.28050 1.90004 1.93470 3.05313 2.86892 1.82477 3.56688 1.83584 1.85374 1.84522 3.15330 3.51076 1.82081 1.87963 1.87241 1.82012 3.34791 1.81927 1.85778 1.88561 2.26403 1.98373 1.85871 2.20458 2.16527 1.91268 1.94391 1.90331 1.99104 2.00295 1.54270 1.84398 2.05076 2.02915 2.13368 2.15896 1.91511 1.88630 2.23855 1.95785 2.69778 2.10224 1.90082 1.88346 1.76872 2.14664 1.64608 1.88142 1.79480 2.16416 2.10728 2.00151 1.88845 3.03550 3.11571 2.99106 3.07122 2.90869 2.92556 2.88876 2.96961 3.12585 3.20837 3.20139 3.22702 3.14587 3.06270 2.94088 3.29225 3.39702 3.12064 -2.95017 1.17508 -0.88053 -0.50024 -2.65819 1.56940 -2.71973 1.28375 -1.06596 -0.31517 -2.59487 1.33861 -1.06860 1.68309 1.68174 -1.84976 1.14412 -2.41439 -0.95697 1.76771 1.51466 -2.54571 -2.69475 -0.47194 -2.36696 1.60760 1.82919 -0.47944 -0.27076 -3.08052 1.72536 -1.08440 -2.27238 1.20105 -2.98844 -0.42685 -2.66833 -0.33595 1.19897 -2.75184 0.85890 2.95548 -0.95666 1.11547 -1.25009 -0.66026 -3.02583 -2.76618 1.15144 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00025 0.00018 -0.00006 0.00022 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 -0.00008 0.00035 0.00029 -0.00001 0.00020 -0.00002 -0.00000 0.00002 -0.00037 -0.00017 0.00000 0.00004 0.00002 -0.00001 -0.00016 0.00000 0.00001 -0.00009 -0.00015 -0.00022 -0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00008 -0.00008 -0.00014 0.00003 0.00004 0.00017 -0.00004 -0.00023 0.00004 0.00009 -0.00002 0.00005 0.00008 0.00003 -0.00010 -0.00015 -0.00001 -0.00011 0.00009 -0.00018 -0.00001 0.00010 0.00008 0.00024 0.00005 -0.00009 0.00016 0.00007 0.00003 -0.00028 0.00041 0.00004 0.00037 0.00022 0.00005 -0.00016 -0.00007 0.00002 0.00014 -0.00025 0.00006 -0.00011 -0.00002 -0.00007 -0.00035 -0.00018 -0.00013 -0.00108 -0.00090 -0.00086 0.00061 0.00062 0.00045 -0.00012 -0.00011 -0.00028 -0.00011 -0.00040 -0.00032 -0.00061 -0.00040 -0.00074 -0.00033 -0.00067 0.00047 0.00019 0.00044 0.00017 -0.00015 -0.00037 0.00002 -0.00021 0.00040 0.00058 0.00044 0.00062 0.00049 0.00067 0.00023 0.00039 0.00018 -0.00008 0.00003 -0.00023 -0.00039 -0.00044 -0.00043 0.00005 -0.00024 0.00017 -0.00012 -0.00002 -0.00031 0.00001 0.00001 -0.00017 -0.00012 0.00006 -0.00018 0.00002 0.00001 0.00002 0.00001 0.00009 0.00003 0.00003 -0.00020 -0.00012 0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00003 -0.00004 0.00001 0.00001 0.00005 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00007 -0.00004 0.00000 -0.00013 -0.00001 0.00007 0.00001 0.00008 -0.00001 -0.00015 0.00011 -0.00004 0.00009 0.00001 0.00002 0.00009 -0.00016 0.00004 0.00000 0.00003 0.00005 -0.00003 -0.00007 0.00004 -0.00003 0.00000 -0.00010 -0.00002 0.00014 0.00002 0.00003 0.00003 0.00010 0.00016 -0.00002 0.00017 0.00006 -0.00031 -0.00022 0.00011 -0.00026 -0.00013 0.00001 0.00004 -0.00010 -0.00022 0.00013 0.00001 -0.00015 0.00012 0.00010 0.00000 0.00024 0.00017 -0.00007 0.00018 0.00011 0.00031 0.00031 0.00023 0.00016 0.00016 0.00008 0.00033 0.00018 -0.00008 -0.00023 0.00019 0.00007 0.00004 -0.00007 -0.00025 -0.00032 -0.00010 -0.00017 0.00041 0.00024 0.00024 0.00008 -0.00029 -0.00014 -0.00029 -0.00014 -0.00014 0.00001 0.00008 0.00017 -0.00007 -0.00008 -0.00013 -0.00015 -0.00023 -0.00027 -0.00035 0.00020 0.00001 0.00024 0.00005 0.00018 -0.00001 0.00002 0.00002 -0.00042 0.00007 -0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00015 0.00016 0.00001 0.00021 0.00000 0.00001 0.00002 -0.00039 -0.00022 0.00001 0.00006 0.00007 0.00001 -0.00011 0.00000 0.00001 -0.00007 -0.00022 -0.00026 0.00000 -0.00017 -0.00002 0.00005 0.00003 -0.00000 -0.00009 -0.00029 0.00014 -0.00001 0.00026 -0.00003 -0.00021 0.00013 -0.00007 0.00002 0.00005 0.00011 0.00008 -0.00013 -0.00022 0.00004 -0.00014 0.00009 -0.00028 -0.00003 0.00024 0.00010 0.00027 0.00008 0.00001 0.00032 0.00006 0.00019 -0.00023 0.00010 -0.00018 0.00048 -0.00003 -0.00009 -0.00015 -0.00003 -0.00008 -0.00008 -0.00012 0.00007 -0.00026 0.00011 0.00002 -0.00035 0.00006 0.00004 -0.00114 -0.00073 -0.00075 0.00092 0.00093 0.00068 0.00004 0.00005 -0.00020 0.00022 -0.00022 -0.00040 -0.00084 -0.00021 -0.00067 -0.00028 -0.00074 0.00022 -0.00013 0.00034 -0.00001 0.00026 -0.00013 0.00026 -0.00013 0.00011 0.00044 0.00015 0.00048 0.00036 0.00068 0.00032 0.00056 0.00011 -0.00015 -0.00011 -0.00037 -0.00061 -0.00071 -0.00078 0.00025 -0.00023 0.00042 -0.00006 0.00016 -0.00032 1.83211 1.83320 3.19731 3.68431 1.97089 2.72797 1.82448 1.81776 1.82002 1.82026 3.28052 1.90003 1.93465 3.05328 2.86909 1.82478 3.56710 1.83584 1.85375 1.84524 3.15291 3.51055 1.82081 1.87969 1.87248 1.82013 3.34780 1.81927 1.85780 1.88553 2.26381 1.98348 1.85871 2.20442 2.16524 1.91273 1.94393 1.90330 1.99095 2.00266 1.54284 1.84398 2.05102 2.02912 2.13348 2.15909 1.91504 1.88632 2.23860 1.95796 2.69786 2.10212 1.90060 1.88350 1.76859 2.14673 1.64580 1.88139 1.79504 2.16427 2.10755 2.00159 1.88846 3.03582 3.11577 2.99125 3.07099 2.90879 2.92538 2.88924 2.96958 3.12577 3.20822 3.20136 3.22694 3.14579 3.06258 2.94095 3.29199 3.39713 3.12066 -2.95052 1.17514 -0.88049 -0.50138 -2.65891 1.56865 -2.71881 1.28468 -1.06527 -0.31513 -2.59482 1.33841 -1.06838 1.68287 1.68134 -1.85059 1.14392 -2.41506 -0.95725 1.76696 1.51488 -2.54584 -2.69442 -0.47195 -2.36670 1.60747 1.82945 -0.47957 -0.27065 -3.08008 1.72551 -1.08392 -2.27202 1.20173 -2.98813 -0.42630 -2.66821 -0.33610 1.19886 -2.75222 0.85829 2.95476 -0.95744 1.11572 -1.25032 -0.65985 -3.02589 -2.76602 1.15112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001730 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.952302e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9695 0.9701 1.6922 1.9496 1.0429 1.4436 0.9655 0.9619 0.9631 0.9632 1.736 1.0055 1.0238 1.6156 1.5182 0.9656 1.8875 0.9715 0.981 0.9764 1.6687 1.8578 0.9635 0.9947 0.9908 0.9632 1.7716 0.9627 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 108.0372 129.7196 113.6595 106.496 126.3134 124.0606 109.5886 111.3776 109.0514 114.0784 114.7607 88.39 105.6524 117.4996 116.2617 122.2509 123.6996 109.7277 108.0773 128.2592 112.1768 154.5712 120.4497 108.909 107.9142 101.3405 122.9936 94.3133 107.7975 102.8343 123.9974 120.7384 114.6778 108.2001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 4 1 2 1 6 1 9 5 14 4 1 2 1 6 1 9 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.9211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5171 171.3752 175.968 166.6555 167.6221 165.5137 170.146 179.098 183.826 183.4262 184.8945 180.2448 175.4799 168.5002 188.6322 194.6349 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 1 1 1 1 1 1 1 1 1 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 17 17 17 17 17 17 18 18 18 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 -169.0321 67.3268 -50.4506 -28.6617 -152.3028 89.9197 -155.829 73.5534 -61.0748 -18.0577 -148.6752 76.6966 -61.2262 96.4339 96.3565 -105.9834 65.5535 -138.3342 -54.8301 101.2822 86.7836 -145.8586 -154.3981 -27.0403 -135.6168 92.1086 104.8049 -27.4697 -15.5132 -176.5006 98.856 -62.1314 -130.1977 68.8148 -171.2252 -24.457 -152.8838 -19.2485 68.6958 -157.669 49.2114 169.3365 -54.8125 63.9119 -71.6251 -37.8302 -173.3672 -158.4902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0234484584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.726713 5.098003 9.464488 0.000000 7.058610 6.461826 7.016685 4.242814 5.575938 9.957063 0.963110 0.000000 3.542586 3.692967 3.167140 1.042949 5.041319 4.933340 4.618194 5.060224 0.000000 3.140925 3.459330 2.546883 1.673868 5.229762 4.243957 5.285594 5.838184 1.005459 0.000000 7.074030 6.462247 6.874638 4.336156 5.787820 10.003444 0.963234 1.543450 5.191967 5.772221 0.000000 3.489809 3.735349 3.335103 1.707144 5.052253 4.659073 5.146233 5.458474 1.023800 1.652614 5.833564 0.000000 2.914035 1.949615 3.342225 3.679188 0.965467 7.330745 4.774079 5.384409 4.472190 4.554372 5.387022 4.640913 0.000000 3.460099 2.512053 3.781425 4.353168 1.538709 7.894549 5.081197 5.768386 5.172250 5.158040 5.561705 5.454698 0.965628 0.000000 3.772581 3.266240 3.642795 1.443559 3.433774 6.938689 2.716753 3.382390 2.485225 2.948222 3.348545 3.035122 2.839673 3.390264 0.000000 3.373535 2.675243 3.431608 2.127055 2.485504 7.093235 3.174030 3.829370 3.111933 3.443666 3.828215 3.498353 1.887514 2.471451 0.971486 0.000000 3.735539 4.648359 3.377668 4.796628 6.977869 0.961914 8.521864 9.007946 4.005124 3.344444 9.080462 3.724125 6.478688 7.080902 5.995900 6.161643 0.000000 3.330690 4.251856 3.231118 4.782787 6.480440 1.568957 8.471229 8.916367 4.086988 3.567151 9.107432 3.622846 6.093030 6.750563 5.901382 5.953588 0.976447 0.000000 2.865850 3.443812 1.988985 3.096123 5.698157 3.380034 6.554274 7.215876 2.611902 1.615649 6.953568 3.039818 4.938951 5.369354 4.069721 4.325044 2.637235 3.065635 0.000000 3.638803 4.147784 2.692072 3.686061 6.355423 3.777394 6.875724 7.593152 3.250557 2.261980 7.153583 3.833133 5.525057 5.830670 4.557154 4.867058 3.207664 3.802303 0.963530 0.000000 3.081433 3.851754 2.363278 3.730489 6.214369 2.386948 7.349483 7.948656 3.066228 2.154350 7.804516 3.211017 5.543197 6.037551 4.831501 5.055708 1.668657 2.228882 0.994657 1.583450 0.000000 2.656539 3.388396 3.096971 4.493387 5.187989 3.410746 7.869714 8.235214 4.092778 3.894391 8.627490 3.413749 5.035253 5.798444 5.345189 5.183687 2.771561 1.857815 3.864012 4.777957 3.400810 0.000000 1.692167 2.429011 2.263178 4.054738 4.378251 3.751621 7.339596 7.785349 3.832364 3.564652 8.066649 3.338653 4.156809 4.869417 4.731577 4.463867 3.032935 2.270941 3.444683 4.351586 3.189389 0.990835 0.000000 3.225745 3.883792 3.814476 5.345511 5.455239 3.956785 8.569587 8.901218 5.008607 4.845042 9.360327 4.289494 5.440676 6.184612 6.088995 5.828000 3.485513 2.515547 4.762634 5.655543 4.272122 0.963168 1.578874 0.000000 3.839707 4.183484 3.991866 3.064113 5.358341 4.614276 6.169764 6.330869 2.540449 3.002158 6.963742 1.518169 5.184836 6.093435 4.165392 4.413043 3.764398 3.355508 4.040483 4.931026 3.893950 2.725150 3.019693 3.420581 0.000000 4.744039 5.135319 4.857202 3.799647 6.273362 4.792805 6.748826 6.816452 3.160897 3.641719 7.533063 2.173872 6.131109 7.045661 4.959651 5.287782 4.046694 3.693918 4.673617 5.512564 4.413585 3.279104 3.772271 3.879377 0.962714 0.000000 3.361643 3.844745 3.634879 3.559733 5.240213 4.077648 6.820200 7.047994 3.064302 3.263299 7.616851 2.125466 5.096677 5.986467 4.587181 4.667572 3.270579 2.661818 3.937057 4.875660 3.644386 1.771638 2.213667 2.444313 0.983096 1.576233 0.000000 4.736486 4.176477 4.618395 2.148839 3.903598 7.832243 1.735967 2.433392 3.146633 3.729798 2.411314 3.698581 3.422386 3.876213 0.980955 1.596689 6.887247 6.811602 4.938538 5.352730 5.718042 6.232822 5.657993 6.959119 4.798890 5.507712 5.333414 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:-.8927,1.7702,-.4064;.0054,2.1214,-.306;-.9034,1.191,-1.1845;1.1671,-.9786,-.1629;1.9952,3.073,.8789;-4.5159,-.8503,-.9758;4.8812,-1.0625,.1318;5.2375,-1.463,.9319;.2995,-1.5573,-.1694;-.2928,-1.2684,-.9288;5.4691,-1.318,-.5872;-.2164,-1.4663,.7102;1.8568,2.6301,.0323;2.2441,3.213,-.6331;2.3487,-.1531,-.2426;2.3235,.8048,-.0829;-3.5954,-.7915,-.7029;-3.5446,-.1892,.0641;-1.3021,-.584,-1.9886;-1.2765,-.834,-2.9188;-2.2358,-.7006,-1.6661;-2.6609,.8319,1.34;-2.0241,1.3399,.776;-3.1125,1.4603,1.9135;-1.0001,-1.2291,1.9886;-1.3828,-1.9664,2.4752;-1.6749,-.5165,1.9302;3.2585,-.4894,-.0962; 0.9840293 0.4059111 0.3716311 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 1.00588805e+00 4.96539960e-01 -3.75599697e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.001329519 -0.000475987 -0.001687767 0.004222560 0.000651244 0.000236818 -0.001119283 0.001536221 0.004377255 -0.002548926 0.000262309 0.000000484 0.002022199 -0.000220689 -0.003454730 -0.003134791 -0.002054074 0.000590322 -0.001570868 -0.002533832 -0.001409868 0.002525849 0.002749138 -0.001807236 0.000111083 0.000483170 -0.000153155 0.000620175 0.001080684 -0.000548849 -0.000259713 0.001178767 0.003910390 0.000753443 0.000074665 0.002004984 -0.005254039 0.002422349 0.000840982 0.002397733 -0.002006839 0.002300985 0.000513370 0.000284071 0.000119746 0.001762342 -0.002885169 -0.000755426 0.001097687 0.001932246 0.000668366 0.000280119 -0.000880749 -0.003396899 0.001982134 -0.001108309 -0.001916452 -0.000172063 -0.000396285 0.002954667 -0.000787155 -0.000151008 0.001154771 -0.000896322 0.001809558 0.001677965 0.000601884 -0.001236772 -0.000764762 -0.000644280 -0.001718095 -0.002568212 0.000894000 0.000481207 0.000460412 -0.002168058 0.001822411 -0.001864379 -0.000908613 -0.001508206 -0.001122950 0.001009051 0.000407973 0.000152536 0.005254039 0.001797011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658964340552 -688.658965185852 -0.000000845300 -688.658965178813 0.000000007039 -688.658965201635 -0.000000022822 -688.658965201957 -0.000000000322 -688.658965201975 -0.000000000018 -688.658965202 6 6.864518185107e+02 -2.794386613905e+03 8.303310042497e+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) PT10017.100S Tue Aug 1 12:14:17 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 -0.603671 0.366812 0.297501 0.525697 0.295300 0.309365 -0.595299 0.300006 -0.624127 0.441073 0.301442 0.443178 -0.609858 0.301868 -0.796981 0.390831 -0.631981 0.358791 -0.743873 0.325678 0.416448 -0.736637 0.400479 0.324461 -0.644826 0.297877 0.404487 0.485960 1.00000 -19.29980 -19.29577 -19.26993 -19.26571 -19.26287 -19.26101 -19.25331 -19.25047 -19.24419 -1.20664 -1.18382 -1.16035 -1.15717 -1.15627 -1.14506 -1.13802 -1.13621 -1.12836 -0.71245 -0.70928 -0.70054 -0.69072 -0.68350 -0.67942 -0.67511 -0.67160 -0.66427 -0.65898 -0.58160 -0.57390 -0.55812 -0.54731 -0.53278 -0.52093 -0.51547 -0.50615 -0.49837 -0.48430 -0.47124 -0.46240 -0.45997 -0.45749 -0.45492 -0.44498 -0.44126 -0.12878 -0.10663 -0.09512 -0.08124 -0.06736 -0.05614 -0.03593 -0.03368 -0.02857 -0.01359 -0.00704 -0.00639 0.00591 0.00898 0.02063 0.02462 0.02836 0.03228 0.03882 0.04202 0.04891 0.05959 0.06461 0.06592 0.07008 0.08225 0.08906 0.09257 0.09852 0.10678 0.10825 0.10901 0.11687 0.12560 0.13798 0.14194 0.14553 0.15104 0.15416 0.15606 0.16337 0.17058 0.17587 0.18406 0.19566 0.20204 0.21098 0.21857 0.23559 0.25551 0.27115 0.29379 0.31350 0.33182 0.34535 0.35384 0.36920 0.37735 0.38765 0.39892 0.40204 0.40901 0.41702 0.42698 0.45276 0.45889 0.46242 0.48611 0.48992 0.50313 0.51458 0.53205 0.54579 0.57033 0.75980 0.77616 0.79538 0.80729 0.81162 0.82322 0.83844 0.84509 0.86505 0.87253 0.88555 0.88734 0.89847 0.91068 0.91113 0.91972 0.92587 0.93346 0.93853 0.94323 0.95323 0.95663 0.96478 0.97991 0.98718 1.00237 1.03437 1.08346 1.10111 1.11607 1.12709 1.12932 1.14728 1.15375 1.16708 1.17758 1.18232 1.18921 1.21660 1.22714 1.23576 1.26448 1.27303 1.28348 1.29138 1.30297 1.31362 1.32813 1.33377 1.34209 1.37041 1.38679 1.40363 1.40843 1.44065 1.45269 1.45952 1.47829 1.48295 1.50933 1.51607 1.53709 1.54125 1.55737 1.58283 1.60343 1.62486 1.64484 1.67080 1.68838 1.74817 1.78779 1.81669 1.82834 1.84884 1.89643 1.90463 1.90899 1.92241 1.94131 1.95259 2.00563 2.03257 2.07445 2.11498 2.12992 2.14500 2.15479 2.18295 2.22198 2.23104 2.23957 2.24448 2.26239 2.33448 2.35841 2.37396 2.40348 2.40623 2.41367 2.43038 2.45756 2.49307 2.52208 2.57098 2.59046 2.60105 2.62790 2.67261 2.68065 2.70160 2.74015 2.93669 2.95888 2.96016 2.96668 2.97317 2.99055 2.99917 3.00868 3.01160 3.01930 3.02943 3.03255 3.04367 3.04790 3.06102 3.07832 3.13809 3.15902 3.16424 3.16799 3.17795 3.18839 3.19385 3.21249 3.21544 3.23897 3.52038 3.53255 3.56140 3.57903 3.58229 3.59312 3.60747 3.62268 3.63074 3.69529 3.71630 3.73142 3.76207 3.77322 3.78011 3.78664 3.79425 3.80288 3.82853 4.80698 4.82871 4.83717 4.84619 4.85674 4.87502 4.89480 4.90624 4.95046 5.19109 5.22073 5.23002 5.25332 5.26848 5.30243 5.31983 5.35767 5.44963 5.48646 5.51195 5.53043 5.53633 5.55756 5.58891 5.62664 5.63678 5.74255 49.71412 49.72174 49.74352 49.74996 49.77948 49.78831 49.79187 49.80860 49.82465 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 -0.664630 0.393627 0.317394 0.530211 0.299919 0.325384 -0.620824 0.307696 -0.598546 0.423473 0.305155 0.463334 -0.616102 0.301527 -0.829191 0.398237 -0.649513 0.352626 -0.727405 0.333274 0.401893 -0.718397 0.399352 0.327335 -0.661968 0.305076 0.397208 0.503854 1.00000 1.00010985e+00 5.50714235e-01 1.54688412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5420 1.3998 0.3932 2.9285 9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939 31.0571 -13.8502 -17.2070 1.9297 -0.8466 2.1939 116.0638 51.9081 -12.7622 51.3277 -46.1913 6.9933 -21.9149 -12.2680 21.0586 -13.8737 -533.7513 -531.4075 -342.1887 -341.5266 37.1448 129.6960 -10.2550 1.0865 15.7427 -284.4480 -303.9070 -122.2278 27.0503 -28.8103 17.3254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6589652 7.085E-9 1.146E-5 15.2140913,-5.1554944,-10.0585969,13.0018938,5.6509945,5.093684 C01 [X(H19O9)] 1.1457926 0.0877482 -0.0830294 -0.000006419 -0.000008662 -0.000024541 0.000013454 -0.000001109 -0.000001904 -0.000002216 0.000000131 0.000010728 0.000022388 -0.000006332 -0.000000524 0.000004125 -0.000010691 -0.000009782 -0.000007292 -0.000000768 -0.000000702 0.000012060 -0.000002620 0.000011338 -0.000007474 0.000003693 -0.000012402 -0.000010408 -0.000002856 -0.000001163 -0.000006032 -0.000006712 0.000002489 0.000003138 0.000001069 0.000009639 0.000003722 0.000006863 -0.000006869 -0.000010331 0.000032608 -0.000002177 -0.000001969 -0.000015935 0.000004919 -0.000047084 0.000010925 0.000018071 0.000018420 0.000004116 -0.000001910 0.000010848 -0.000008983 0.000008108 0.000008525 0.000015850 -0.000008000 0.000001572 -0.000000404 0.000007237 0.000003449 0.000001491 0.000006860 -0.000013379 0.000008053 -0.000009084 -0.000008733 0.000013368 -0.000013082 0.000021762 -0.000016339 0.000026461 -0.000000870 -0.000006978 -0.000005232 -0.000004218 -0.000002480 0.000008799 0.000000026 0.000006356 -0.000002456 -0.000008633 -0.000000190 -0.000000102 0.000011569 -0.000013464 -0.000014720 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:.1533,-2.0158,-.2636;1.1057,-1.8345,-.2629;-.1902,-1.8213,.6225;.4807,1.2742,.699;3.3458,-1.2416,-1.2113;-4.3248,-1.8319,.2168;3.6118,3.2227,1.236;3.7384,3.9923,.6711;-.5609,1.3236,.6789;-.9451,.545,1.186;3.9496,3.463,2.1055;-.9169,1.3058,-.2808;2.962,-1.2418,-.3254;3.5694,-1.7561,.2215;1.9151,1.1463,.7992;2.4008,.4158,.3818;-3.4991,-1.3444,.1406;-3.11,-1.5422,-.7328;-1.4901,-.8561,1.7778;-1.6367,-.9624,2.7242;-2.333,-1.0982,1.3085;-1.7719,-1.5039,-2.0211;-.987,-1.8032,-1.4957;-1.8047,-2.0301,-2.8271;-1.4083,1.1792,-1.7117;-2.0998,1.7587,-2.0476;-1.6129,.2605,-1.9956;2.52,1.9041,.9476; Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization basicity/ CONF187 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:.1533,-2.0158,-.2636;1.1057,-1.8345,-.2629;-.1902,-1.8213,.6225;.4807,1.2742,.699;3.3458,-1.2416,-1.2113;-4.3248,-1.8319,.2168;3.6117,3.2227,1.236;3.7384,3.9923,.6711;-.5609,1.3236,.6789;-.9451,.545,1.186;3.9496,3.463,2.1055;-.9169,1.3058,-.2808;2.962,-1.2418,-.3254;3.5694,-1.7561,.2215;1.9151,1.1463,.7992;2.4008,.4158,.3818;-3.4991,-1.3444,.1406;-3.11,-1.5422,-.7328;-1.4901,-.8561,1.7778;-1.6367,-.9624,2.7242;-2.333,-1.0982,1.3085;-1.7719,-1.5039,-2.0211;-.987,-1.8032,-1.4957;-1.8047,-2.0301,-2.8271;-1.4083,1.1792,-1.7117;-2.0998,1.7587,-2.0476;-1.6129,.2605,-1.9956;2.52,1.9041,.9476; Optimization basicity/ CONF187 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/CONF187/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9695 0.9701 1.6922 1.9496 1.0429 1.4436 0.9655 0.9619 0.9631 0.9632 1.736 1.0055 1.0238 1.6156 1.5182 0.9656 1.8875 0.9715 0.981 0.9764 1.6687 1.8578 0.9635 0.9947 0.9908 0.9632 1.7716 0.9627 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 108.0372 129.7196 113.6595 106.496 126.3134 124.0606 109.5886 111.3776 109.0514 114.0784 114.7607 88.39 105.6524 117.4996 116.2617 122.2509 123.6996 109.7277 108.0773 128.2592 112.1768 154.5712 120.4497 108.909 107.9142 101.3405 122.9936 94.3133 107.7975 102.8343 123.9974 120.7384 114.6778 108.2001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 9 5 14 4 1 2 1 6 1 9 5 14 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.9211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5171 171.3752 175.968 166.6555 167.6221 165.5137 170.146 179.098 183.826 183.4262 184.8945 180.2448 175.4799 168.5002 188.6322 194.6349 178.7994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 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 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -169.0321 67.3268 -50.4506 -28.6617 -152.3028 89.9197 -155.829 73.5534 -61.0748 -18.0577 -148.6752 76.6966 -61.2262 96.4339 96.3565 -105.9834 65.5535 -138.3342 -54.8301 101.2822 86.7836 -145.8586 -154.3981 -27.0403 -135.6168 92.1086 104.8049 -27.4697 -15.5132 -176.5006 98.856 -62.1314 -130.1977 68.8148 -171.2252 -24.457 -152.8838 -19.2485 68.6958 -157.669 49.2114 169.3365 -54.8125 63.9119 -71.6251 -37.8302 -173.3672 -158.4902 65.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00041 0.00059 0.00067 0.00095 0.00097 0.00131 0.00173 0.00183 0.00234 0.00300 0.00384 0.00438 0.00505 0.00566 0.00686 0.00730 0.00853 0.00901 0.00957 0.01003 0.01057 0.01114 0.01140 0.01230 0.01260 0.01348 0.01391 0.01466 0.01503 0.01642 0.01720 0.01752 0.01806 0.01894 0.02049 0.02164 0.02187 0.02296 0.02360 0.02597 0.02731 0.02846 0.03233 0.03393 0.04081 0.04222 0.04851 0.05210 0.05791 0.05972 0.06608 0.07334 0.07520 0.07959 0.08095 0.09126 0.10222 0.13016 0.32804 0.34276 0.39063 0.42194 0.43437 0.45124 0.47533 0.48130 0.49608 0.50137 0.50667 0.52637 0.53096 0.53471 0.53563 0.53660 0.53823 0.53995 0.54119 Angle between quadratic step and forces= 73.92 degrees. 1 2 3 0.00145878 0.00000225 0.00000000 0.00000221 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.83209 1.83318 3.19773 3.68424 1.97089 2.72793 1.82447 1.81775 1.82001 1.82025 3.28050 1.90004 1.93470 3.05313 2.86892 1.82477 3.56688 1.83584 1.85374 1.84522 3.15330 3.51076 1.82081 1.87963 1.87241 1.82012 3.34791 1.81927 1.85778 1.88561 2.26403 1.98373 1.85871 2.20458 2.16527 1.91268 1.94391 1.90331 1.99104 2.00295 1.54270 1.84398 2.05076 2.02915 2.13368 2.15896 1.91511 1.88630 2.23855 1.95785 2.69778 2.10224 1.90082 1.88346 1.76872 2.14664 1.64608 1.88142 1.79480 2.16416 2.10728 2.00151 1.88845 3.03550 3.11571 2.99106 3.07122 2.90869 2.92556 2.88876 2.96961 3.12585 3.20837 3.20139 3.22702 3.14587 3.06270 2.94088 3.29225 3.39702 3.12064 -2.95017 1.17508 -0.88053 -0.50024 -2.65819 1.56940 -2.71973 1.28375 -1.06596 -0.31517 -2.59487 1.33861 -1.06860 1.68309 1.68174 -1.84976 1.14412 -2.41439 -0.95697 1.76771 1.51466 -2.54571 -2.69475 -0.47194 -2.36696 1.60760 1.82919 -0.47944 -0.27076 -3.08052 1.72536 -1.08440 -2.27238 1.20105 -2.98844 -0.42685 -2.66833 -0.33595 1.19897 -2.75184 0.85890 2.95548 -0.95666 1.11547 -1.25009 -0.66026 -3.02583 -2.76618 1.15144 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 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2.26207 1.98320 1.85873 2.20363 2.16551 1.91279 1.94409 1.90345 1.99086 2.00087 1.54402 1.84394 2.05174 2.02912 2.13288 2.15909 1.91474 1.88637 2.23905 1.95800 2.69843 2.10214 1.90032 1.88357 1.76834 2.14643 1.64513 1.88144 1.79566 2.16482 2.10763 2.00177 1.88856 3.03687 3.11555 2.99116 3.07104 2.90798 2.92513 2.88953 2.96937 3.12540 3.20778 3.20149 3.22685 3.14580 3.06222 2.94058 3.29163 3.39737 3.12095 -2.94952 1.17805 -0.87799 -0.50310 -2.65872 1.56843 -2.71572 1.28831 -1.06282 -0.31559 -2.59474 1.33731 -1.06380 1.68487 1.68437 -1.85015 1.14601 -2.41552 -0.95539 1.76626 1.51410 -2.54674 -2.69490 -0.47255 -2.36550 1.60817 1.83037 -0.47914 -0.27244 -3.07980 1.72428 -1.08308 -2.27224 1.20359 -2.98767 -0.42500 -2.66731 -0.33532 1.19890 -2.75230 0.85707 2.95321 -0.95912 1.11560 -1.25090 -0.65965 -3.02615 -2.76681 1.14988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.005295 0.001460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531547e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.9681936187 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) -0.0233676758 0.000000 0.969502 0.000000 0.970077 1.569523 0.000000 3.443527 3.313584 3.168260 0.000000 3.418983 2.503802 4.025162 4.264617 0.000000 4.507577 5.451671 4.154516 5.742243 7.824714 0.000000 6.453787 5.839695 6.346056 3.726713 5.098003 9.464488 0.000000 7.058610 6.461826 7.016685 4.242814 5.575938 9.957063 0.963110 0.000000 3.542586 3.692967 3.167140 1.042949 5.041319 4.933340 4.618194 5.060224 0.000000 3.140925 3.459330 2.546883 1.673868 5.229762 4.243957 5.285594 5.838184 1.005459 0.000000 7.074030 6.462247 6.874638 4.336156 5.787820 10.003444 0.963234 1.543450 5.191967 5.772221 0.000000 3.489809 3.735349 3.335103 1.707144 5.052253 4.659073 5.146233 5.458474 1.023800 1.652614 5.833564 0.000000 2.914035 1.949615 3.342225 3.679188 0.965467 7.330745 4.774079 5.384409 4.472190 4.554372 5.387022 4.640913 0.000000 3.460099 2.512053 3.781425 4.353168 1.538709 7.894549 5.081197 5.768386 5.172250 5.158040 5.561705 5.454698 0.965628 0.000000 3.772581 3.266240 3.642795 1.443559 3.433774 6.938689 2.716753 3.382390 2.485225 2.948222 3.348545 3.035122 2.839673 3.390264 0.000000 3.373535 2.675243 3.431608 2.127055 2.485504 7.093235 3.174030 3.829370 3.111933 3.443666 3.828215 3.498353 1.887514 2.471451 0.971486 0.000000 3.735539 4.648359 3.377668 4.796628 6.977869 0.961914 8.521864 9.007946 4.005124 3.344444 9.080462 3.724125 6.478688 7.080902 5.995900 6.161643 0.000000 3.330690 4.251856 3.231118 4.782787 6.480440 1.568957 8.471229 8.916367 4.086988 3.567151 9.107432 3.622846 6.093030 6.750563 5.901382 5.953588 0.976447 0.000000 2.865850 3.443812 1.988985 3.096123 5.698157 3.380034 6.554274 7.215876 2.611902 1.615649 6.953568 3.039818 4.938951 5.369354 4.069721 4.325044 2.637235 3.065635 0.000000 3.638803 4.147784 2.692072 3.686061 6.355423 3.777394 6.875724 7.593152 3.250557 2.261980 7.153583 3.833133 5.525057 5.830670 4.557154 4.867058 3.207664 3.802303 0.963530 0.000000 3.081433 3.851754 2.363278 3.730489 6.214369 2.386948 7.349483 7.948656 3.066228 2.154350 7.804516 3.211017 5.543197 6.037551 4.831501 5.055708 1.668657 2.228882 0.994657 1.583450 0.000000 2.656539 3.388396 3.096971 4.493387 5.187989 3.410746 7.869714 8.235214 4.092778 3.894391 8.627490 3.413749 5.035253 5.798444 5.345189 5.183687 2.771561 1.857815 3.864012 4.777957 3.400810 0.000000 1.692167 2.429011 2.263178 4.054738 4.378251 3.751621 7.339596 7.785349 3.832364 3.564652 8.066649 3.338653 4.156809 4.869417 4.731577 4.463867 3.032935 2.270941 3.444683 4.351586 3.189389 0.990835 0.000000 3.225745 3.883792 3.814476 5.345511 5.455239 3.956785 8.569587 8.901218 5.008607 4.845042 9.360327 4.289494 5.440676 6.184612 6.088995 5.828000 3.485513 2.515547 4.762634 5.655543 4.272122 0.963168 1.578874 0.000000 3.839707 4.183484 3.991866 3.064113 5.358341 4.614276 6.169764 6.330869 2.540449 3.002158 6.963742 1.518169 5.184836 6.093435 4.165392 4.413043 3.764398 3.355508 4.040483 4.931026 3.893950 2.725150 3.019693 3.420581 0.000000 4.744039 5.135319 4.857202 3.799647 6.273362 4.792805 6.748826 6.816452 3.160897 3.641719 7.533063 2.173872 6.131109 7.045661 4.959651 5.287782 4.046694 3.693918 4.673617 5.512564 4.413585 3.279104 3.772271 3.879377 0.962714 0.000000 3.361643 3.844745 3.634879 3.559733 5.240213 4.077648 6.820200 7.047994 3.064302 3.263299 7.616851 2.125466 5.096677 5.986467 4.587181 4.667572 3.270579 2.661818 3.937057 4.875660 3.644386 1.771638 2.213667 2.444313 0.983096 1.576233 0.000000 4.736486 4.176477 4.618395 2.148839 3.903598 7.832243 1.735967 2.433392 3.146633 3.729798 2.411314 3.698581 3.422386 3.876213 0.980955 1.596689 6.887247 6.811602 4.938538 5.352730 5.718042 6.232822 5.657993 6.959119 4.798890 5.507712 5.333414 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:-.8927,1.7702,-.4064;.0054,2.1214,-.306;-.9034,1.191,-1.1845;1.1671,-.9786,-.1629;1.9952,3.073,.8789;-4.5159,-.8503,-.9758;4.8812,-1.0625,.1318;5.2375,-1.463,.9319;.2995,-1.5573,-.1694;-.2928,-1.2684,-.9288;5.4691,-1.318,-.5872;-.2164,-1.4663,.7102;1.8568,2.6301,.0323;2.2441,3.213,-.6331;2.3487,-.1531,-.2426;2.3235,.8048,-.0829;-3.5954,-.7915,-.7029;-3.5446,-.1892,.0641;-1.3021,-.584,-1.9886;-1.2765,-.834,-2.9188;-2.2358,-.7006,-1.6661;-2.6609,.8319,1.34;-2.0241,1.3399,.776;-3.1125,1.4603,1.9135;-1.0001,-1.2291,1.9886;-1.3828,-1.9664,2.4752;-1.6749,-.5165,1.9302;3.2585,-.4894,-.0962; 0.9840293 0.4059111 0.3716311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965201979 -688.658965202 1 6.864518254064e+02 -2.794386622046e+03 8.303310054950e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.61D+01 1.22D+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= 1.39D+00 1.66D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.24D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.81D-05 6.57D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-08 3.31D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.11D-11 5.33D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.17D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.171 0.867 71.896 -1.262 0.478 72.516 90.949 0.693 83.725 -2.215 1.152 88.330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3859.400S Tue Aug 1 12:22:21 2023 -19.29980 -19.29577 -19.26993 -19.26571 -19.26287 -19.26101 -19.25331 -19.25047 -19.24419 -1.20664 -1.18382 -1.16035 -1.15717 -1.15627 -1.14506 -1.13802 -1.13621 -1.12836 -0.71245 -0.70928 -0.70054 -0.69072 -0.68350 -0.67942 -0.67511 -0.67160 -0.66427 -0.65898 -0.58160 -0.57390 -0.55812 -0.54731 -0.53278 -0.52093 -0.51547 -0.50615 -0.49837 -0.48430 -0.47124 -0.46240 -0.45997 -0.45749 -0.45492 -0.44498 -0.44126 -0.12878 -0.10663 -0.09512 -0.08124 -0.06736 -0.05614 -0.03593 -0.03368 -0.02857 -0.01359 -0.00704 -0.00639 0.00591 0.00898 0.02063 0.02462 0.02836 0.03228 0.03882 0.04202 0.04891 0.05959 0.06461 0.06592 0.07008 0.08225 0.08906 0.09257 0.09852 0.10678 0.10825 0.10901 0.11687 0.12560 0.13798 0.14194 0.14553 0.15104 0.15416 0.15606 0.16337 0.17058 0.17587 0.18406 0.19566 0.20204 0.21098 0.21857 0.23559 0.25551 0.27115 0.29379 0.31350 0.33182 0.34535 0.35384 0.36920 0.37735 0.38765 0.39892 0.40204 0.40901 0.41702 0.42698 0.45276 0.45889 0.46242 0.48611 0.48992 0.50313 0.51458 0.53205 0.54579 0.57033 0.75980 0.77616 0.79538 0.80729 0.81162 0.82322 0.83844 0.84509 0.86505 0.87253 0.88555 0.88734 0.89847 0.91068 0.91113 0.91972 0.92587 0.93346 0.93853 0.94323 0.95323 0.95663 0.96478 0.97991 0.98718 1.00237 1.03437 1.08346 1.10111 1.11607 1.12709 1.12932 1.14728 1.15375 1.16708 1.17758 1.18232 1.18921 1.21660 1.22714 1.23576 1.26448 1.27303 1.28348 1.29138 1.30297 1.31362 1.32813 1.33377 1.34209 1.37041 1.38679 1.40363 1.40843 1.44065 1.45269 1.45952 1.47829 1.48295 1.50933 1.51607 1.53709 1.54125 1.55737 1.58283 1.60343 1.62486 1.64484 1.67080 1.68838 1.74817 1.78779 1.81669 1.82834 1.84884 1.89643 1.90463 1.90899 1.92241 1.94131 1.95259 2.00563 2.03257 2.07445 2.11498 2.12992 2.14500 2.15479 2.18295 2.22198 2.23104 2.23957 2.24448 2.26239 2.33448 2.35841 2.37396 2.40348 2.40623 2.41367 2.43038 2.45756 2.49307 2.52208 2.57098 2.59046 2.60105 2.62790 2.67261 2.68065 2.70160 2.74015 2.93669 2.95888 2.96016 2.96668 2.97317 2.99055 2.99917 3.00868 3.01160 3.01930 3.02943 3.03255 3.04367 3.04790 3.06102 3.07832 3.13809 3.15902 3.16424 3.16799 3.17795 3.18839 3.19385 3.21249 3.21544 3.23897 3.52038 3.53255 3.56140 3.57903 3.58229 3.59312 3.60747 3.62268 3.63074 3.69529 3.71630 3.73142 3.76207 3.77322 3.78011 3.78664 3.79425 3.80288 3.82853 4.80698 4.82871 4.83717 4.84619 4.85674 4.87502 4.89480 4.90624 4.95046 5.19109 5.22073 5.23002 5.25332 5.26848 5.30243 5.31983 5.35767 5.44963 5.48646 5.51195 5.53043 5.53633 5.55756 5.58891 5.62664 5.63678 5.74255 49.71412 49.72174 49.74352 49.74996 49.77948 49.78831 49.79187 49.80860 49.82465 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 -0.664630 0.393627 0.317395 0.530211 0.299920 0.325384 -0.620824 0.307696 -0.598546 0.423473 0.305155 0.463334 -0.616102 0.301527 -0.829191 0.398237 -0.649513 0.352626 -0.727405 0.333274 0.401893 -0.718397 0.399352 0.327335 -0.661968 0.305076 0.397208 0.503854 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 0.046391 -0.007973 0.818473 -0.014656 0.072900 0.028497 0.007762 0.008290 0.040316 1.00000 1.00010999e+00 5.50714327e-01 1.54688308e-01 8.41708444e+01 8.66864111e-01 7.18964153e+01 -1.26222668e+00 4.78447324e-01 7.25163036e+01 -3.3345 -2.5078 -0.0013 -0.0004 0.0008 0.6499 18.1788 31.2226 42.1963 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 18.1761 31.2202 42.1960 49.7432 50.5899 59.0365 74.0481 80.3577 88.3749 109.8213 111.4332 140.4935 160.6909 186.2328 199.6128 218.9083 226.5967 229.8315 235.9662 244.5807 265.2453 272.6495 278.2491 281.6394 294.9910 325.0132 347.3636 364.1797 389.4441 399.5300 413.9823 458.8699 510.9232 539.8339 545.4768 582.9280 604.4367 637.4747 657.3789 694.8586 701.7932 778.0988 799.3308 812.1361 883.6787 926.2134 962.6522 1081.6037 1363.8773 1624.5339 1636.8581 1639.4822 1642.5702 1645.7315 1661.4052 1666.5593 1679.0183 1728.9979 1785.0399 2426.5320 2756.1342 3069.0983 3261.9441 3324.0625 3470.0192 3501.3295 3598.3374 3674.2327 3688.9652 3757.0987 3793.3530 3814.7661 3859.9764 3864.8198 3871.9777 3877.1112 3885.5046 3911.0453 4.6799 4.9894 4.8841 5.3813 4.9014 6.3542 5.3156 5.5953 6.4827 3.4563 1.1703 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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/ CONF187 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 45 588.9681936187 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) -0.0233676758 0.000000 0.969502 0.000000 0.970077 1.569523 0.000000 3.443527 3.313584 3.168260 0.000000 3.418983 2.503802 4.025162 4.264617 0.000000 4.507577 5.451671 4.154516 5.742243 7.824714 0.000000 6.453787 5.839695 6.346056 3.726713 5.098003 9.464488 0.000000 7.058610 6.461826 7.016685 4.242814 5.575938 9.957063 0.963110 0.000000 3.542586 3.692967 3.167140 1.042949 5.041319 4.933340 4.618194 5.060224 0.000000 3.140925 3.459330 2.546883 1.673868 5.229762 4.243957 5.285594 5.838184 1.005459 0.000000 7.074030 6.462247 6.874638 4.336156 5.787820 10.003444 0.963234 1.543450 5.191967 5.772221 0.000000 3.489809 3.735349 3.335103 1.707144 5.052253 4.659073 5.146233 5.458474 1.023800 1.652614 5.833564 0.000000 2.914035 1.949615 3.342225 3.679188 0.965467 7.330745 4.774079 5.384409 4.472190 4.554372 5.387022 4.640913 0.000000 3.460099 2.512053 3.781425 4.353168 1.538709 7.894549 5.081197 5.768386 5.172250 5.158040 5.561705 5.454698 0.965628 0.000000 3.772581 3.266240 3.642795 1.443559 3.433774 6.938689 2.716753 3.382390 2.485225 2.948222 3.348545 3.035122 2.839673 3.390264 0.000000 3.373535 2.675243 3.431608 2.127055 2.485504 7.093235 3.174030 3.829370 3.111933 3.443666 3.828215 3.498353 1.887514 2.471451 0.971486 0.000000 3.735539 4.648359 3.377668 4.796628 6.977869 0.961914 8.521864 9.007946 4.005124 3.344444 9.080462 3.724125 6.478688 7.080902 5.995900 6.161643 0.000000 3.330690 4.251856 3.231118 4.782787 6.480440 1.568957 8.471229 8.916367 4.086988 3.567151 9.107432 3.622846 6.093030 6.750563 5.901382 5.953588 0.976447 0.000000 2.865850 3.443812 1.988985 3.096123 5.698157 3.380034 6.554274 7.215876 2.611902 1.615649 6.953568 3.039818 4.938951 5.369354 4.069721 4.325044 2.637235 3.065635 0.000000 3.638803 4.147784 2.692072 3.686061 6.355423 3.777394 6.875724 7.593152 3.250557 2.261980 7.153583 3.833133 5.525057 5.830670 4.557154 4.867058 3.207664 3.802303 0.963530 0.000000 3.081433 3.851754 2.363278 3.730489 6.214369 2.386948 7.349483 7.948656 3.066228 2.154350 7.804516 3.211017 5.543197 6.037551 4.831501 5.055708 1.668657 2.228882 0.994657 1.583450 0.000000 2.656539 3.388396 3.096971 4.493387 5.187989 3.410746 7.869714 8.235214 4.092778 3.894391 8.627490 3.413749 5.035253 5.798444 5.345189 5.183687 2.771561 1.857815 3.864012 4.777957 3.400810 0.000000 1.692167 2.429011 2.263178 4.054738 4.378251 3.751621 7.339596 7.785349 3.832364 3.564652 8.066649 3.338653 4.156809 4.869417 4.731577 4.463867 3.032935 2.270941 3.444683 4.351586 3.189389 0.990835 0.000000 3.225745 3.883792 3.814476 5.345511 5.455239 3.956785 8.569587 8.901218 5.008607 4.845042 9.360327 4.289494 5.440676 6.184612 6.088995 5.828000 3.485513 2.515547 4.762634 5.655543 4.272122 0.963168 1.578874 0.000000 3.839707 4.183484 3.991866 3.064113 5.358341 4.614276 6.169764 6.330869 2.540449 3.002158 6.963742 1.518169 5.184836 6.093435 4.165392 4.413043 3.764398 3.355508 4.040483 4.931026 3.893950 2.725150 3.019693 3.420581 0.000000 4.744039 5.135319 4.857202 3.799647 6.273362 4.792805 6.748826 6.816452 3.160897 3.641719 7.533063 2.173872 6.131109 7.045661 4.959651 5.287782 4.046694 3.693918 4.673617 5.512564 4.413585 3.279104 3.772271 3.879377 0.962714 0.000000 3.361643 3.844745 3.634879 3.559733 5.240213 4.077648 6.820200 7.047994 3.064302 3.263299 7.616851 2.125466 5.096677 5.986467 4.587181 4.667572 3.270579 2.661818 3.937057 4.875660 3.644386 1.771638 2.213667 2.444313 0.983096 1.576233 0.000000 4.736486 4.176477 4.618395 2.148839 3.903598 7.832243 1.735967 2.433392 3.146633 3.729798 2.411314 3.698581 3.422386 3.876213 0.980955 1.596689 6.887247 6.811602 4.938538 5.352730 5.718042 6.232822 5.657993 6.959119 4.798890 5.507712 5.333414 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:-.8927,1.7702,-.4064;.0054,2.1214,-.306;-.9034,1.191,-1.1845;1.1671,-.9786,-.1629;1.9952,3.073,.8789;-4.5159,-.8503,-.9758;4.8812,-1.0625,.1318;5.2375,-1.463,.9319;.2995,-1.5573,-.1694;-.2928,-1.2684,-.9288;5.4691,-1.318,-.5872;-.2164,-1.4663,.7102;1.8568,2.6301,.0323;2.2441,3.213,-.6331;2.3487,-.1531,-.2426;2.3235,.8048,-.0829;-3.5954,-.7915,-.7029;-3.5446,-.1892,.0641;-1.3021,-.584,-1.9886;-1.2765,-.834,-2.9188;-2.2358,-.7006,-1.6661;-2.6609,.8319,1.34;-2.0241,1.3399,.776;-3.1125,1.4603,1.9135;-1.0001,-1.2291,1.9886;-1.3828,-1.9664,2.4752;-1.6749,-.5165,1.9302;3.2585,-.4894,-.0962; 0.9840293 0.4059111 0.3716311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965201968 -688.658965202 1 6.864518157047e+02 -2.794386619372e+03 8.303310125221e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT50.900S Tue Aug 1 12:22:27 2023 -19.29980 -19.29577 -19.26993 -19.26571 -19.26287 -19.26101 -19.25331 -19.25047 -19.24419 -1.20664 -1.18382 -1.16035 -1.15717 -1.15627 -1.14506 -1.13802 -1.13621 -1.12836 -0.71245 -0.70928 -0.70054 -0.69072 -0.68350 -0.67942 -0.67511 -0.67160 -0.66427 -0.65898 -0.58160 -0.57390 -0.55812 -0.54731 -0.53278 -0.52093 -0.51547 -0.50615 -0.49837 -0.48430 -0.47124 -0.46240 -0.45997 -0.45749 -0.45492 -0.44498 -0.44126 -0.12878 -0.10663 -0.09512 -0.08124 -0.06736 -0.05614 -0.03593 -0.03368 -0.02857 -0.01359 -0.00704 -0.00639 0.00591 0.00898 0.02063 0.02462 0.02836 0.03228 0.03882 0.04202 0.04891 0.05959 0.06461 0.06592 0.07008 0.08225 0.08906 0.09257 0.09852 0.10678 0.10825 0.10901 0.11687 0.12560 0.13798 0.14194 0.14553 0.15104 0.15416 0.15606 0.16337 0.17058 0.17587 0.18406 0.19566 0.20204 0.21098 0.21857 0.23559 0.25551 0.27115 0.29379 0.31350 0.33182 0.34535 0.35384 0.36920 0.37735 0.38765 0.39892 0.40204 0.40901 0.41702 0.42698 0.45276 0.45889 0.46242 0.48611 0.48992 0.50313 0.51458 0.53205 0.54579 0.57033 0.75980 0.77616 0.79538 0.80729 0.81162 0.82322 0.83844 0.84509 0.86505 0.87253 0.88555 0.88734 0.89847 0.91068 0.91113 0.91972 0.92587 0.93346 0.93853 0.94323 0.95323 0.95663 0.96478 0.97991 0.98718 1.00237 1.03437 1.08346 1.10111 1.11607 1.12709 1.12932 1.14728 1.15375 1.16708 1.17758 1.18232 1.18921 1.21660 1.22714 1.23576 1.26448 1.27303 1.28348 1.29138 1.30297 1.31362 1.32813 1.33377 1.34209 1.37041 1.38679 1.40363 1.40843 1.44065 1.45269 1.45952 1.47829 1.48295 1.50933 1.51607 1.53709 1.54125 1.55737 1.58283 1.60343 1.62486 1.64484 1.67080 1.68838 1.74817 1.78779 1.81669 1.82834 1.84884 1.89643 1.90463 1.90899 1.92241 1.94131 1.95259 2.00563 2.03257 2.07445 2.11498 2.12992 2.14500 2.15479 2.18295 2.22198 2.23104 2.23957 2.24448 2.26239 2.33448 2.35841 2.37396 2.40348 2.40623 2.41367 2.43038 2.45756 2.49307 2.52208 2.57098 2.59046 2.60105 2.62790 2.67261 2.68065 2.70160 2.74015 2.93669 2.95888 2.96016 2.96668 2.97317 2.99055 2.99917 3.00868 3.01160 3.01930 3.02943 3.03255 3.04367 3.04790 3.06102 3.07832 3.13809 3.15902 3.16424 3.16799 3.17795 3.18839 3.19385 3.21249 3.21544 3.23897 3.52038 3.53255 3.56140 3.57903 3.58229 3.59312 3.60747 3.62268 3.63074 3.69529 3.71630 3.73142 3.76207 3.77322 3.78011 3.78664 3.79425 3.80288 3.82853 4.80698 4.82871 4.83717 4.84619 4.85674 4.87502 4.89480 4.90624 4.95046 5.19109 5.22073 5.23002 5.25332 5.26848 5.30243 5.31983 5.35767 5.44963 5.48646 5.51195 5.53043 5.53633 5.55756 5.58891 5.62664 5.63678 5.74255 49.71412 49.72174 49.74352 49.74996 49.77948 49.78831 49.79187 49.80860 49.82465 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 -0.664630 0.393627 0.317394 0.530211 0.299919 0.325384 -0.620824 0.307696 -0.598545 0.423473 0.305155 0.463334 -0.616102 0.301527 -0.829192 0.398237 -0.649513 0.352626 -0.727405 0.333274 0.401893 -0.718397 0.399352 0.327335 -0.661968 0.305076 0.397208 0.503854 1.00000 2.5420 1.3998 0.3932 2.9285 9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939 31.0571 -13.8502 -17.2070 1.9297 -0.8466 2.1939 116.0638 51.9081 -12.7622 51.3277 -46.1913 6.9933 -21.9149 -12.2680 21.0586 -13.8737 -533.7515 -531.4075 -342.1888 -341.5266 37.1448 129.6960 -10.2550 1.0865 15.7427 -284.4480 -303.9070 -122.2278 27.0503 -28.8103 17.3254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF187 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6589652 RMSD=3.234e-09 Dipole=1.1457924,0.0877482,-0.0830293 Quadrupole=15.2140904,-5.1554925,-10.0585979,13.0018933,5.6509938,5.0936843 PG=C01 [X(H19O9)] 0 0.1533060646 -2.0158163734 -0.263612161 0 1.1057055388 -1.8345211058 -0.2628763685 0 -0.190170234 -1.8212967316 0.6225235488 0 0.4807091175 1.2741746055 0.6990123027 0 3.3457801693 -1.2415807364 -1.2113020061 0 -4.324817806 -1.8319127716 0.2168376682 0 3.6117504583 3.222651892 1.2360482426 0 3.7383862554 3.9923040914 0.6710882649 0 -0.5608756387 1.3235680158 0.6789221051 0 -0.945113126 0.5449677199 1.1859641271 0 3.949579952 3.4630151006 2.1054831065 0 -0.9168830604 1.305805064 -0.2808220235 0 2.9619924262 -1.241824342 -0.3253937942 0 3.5693657585 -1.7560508409 0.2215113928 0 1.9150998528 1.1462929397 0.7991753116 0 2.400845988 0.4158024582 0.3817804437 0 -3.499098015 -1.3444110184 0.1406332422 0 -3.1099763961 -1.5421858315 -0.7328181783 0 -1.4900765369 -0.856115306 1.7778291475 0 -1.6367283419 -0.9623800386 2.7241855459 0 -2.3329793153 -1.0982091279 1.3085230721 0 -1.7719076741 -1.5038507809 -2.0210653881 0 -0.9869807471 -1.8031883223 -1.495668657 0 -1.8046623536 -2.0300543623 -2.8271235699 0 -1.4083237264 1.179154054 -1.7116551161 0 -2.0997655472 1.7587142207 -2.0475655629 0 -1.6129126973 0.2604543986 -1.9955784454 0 2.5200466278 1.9041042594 0.9476121525 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:.1533,-2.0158,-.2636;1.1057,-1.8345,-.2629;-.1902,-1.8213,.6225;.4807,1.2742,.699;3.3458,-1.2416,-1.2113;-4.3248,-1.8319,.2168;3.6117,3.2227,1.236;3.7384,3.9923,.6711;-.5609,1.3236,.6789;-.9451,.545,1.186;3.9496,3.463,2.1055;-.9169,1.3058,-.2808;2.962,-1.2418,-.3254;3.5694,-1.7561,.2215;1.9151,1.1463,.7992;2.4008,.4158,.3818;-3.4991,-1.3444,.1406;-3.11,-1.5422,-.7328;-1.4901,-.8561,1.7778;-1.6367,-.9624,2.7242;-2.333,-1.0982,1.3085;-1.7719,-1.5039,-2.0211;-.987,-1.8032,-1.4957;-1.8047,-2.0301,-2.8271;-1.4083,1.1792,-1.7117;-2.0998,1.7587,-2.0476;-1.6129,.2605,-1.9956;2.52,1.9041,.9476; 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/ CONF187 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 45 588.9681936187 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) -0.0233676758 0.000000 0.969502 0.000000 0.970077 1.569523 0.000000 3.443527 3.313584 3.168260 0.000000 3.418983 2.503802 4.025162 4.264617 0.000000 4.507577 5.451671 4.154516 5.742243 7.824714 0.000000 6.453787 5.839695 6.346056 3.726713 5.098003 9.464488 0.000000 7.058610 6.461826 7.016685 4.242814 5.575938 9.957063 0.963110 0.000000 3.542586 3.692967 3.167140 1.042949 5.041319 4.933340 4.618194 5.060224 0.000000 3.140925 3.459330 2.546883 1.673868 5.229762 4.243957 5.285594 5.838184 1.005459 0.000000 7.074030 6.462247 6.874638 4.336156 5.787820 10.003444 0.963234 1.543450 5.191967 5.772221 0.000000 3.489809 3.735349 3.335103 1.707144 5.052253 4.659073 5.146233 5.458474 1.023800 1.652614 5.833564 0.000000 2.914035 1.949615 3.342225 3.679188 0.965467 7.330745 4.774079 5.384409 4.472190 4.554372 5.387022 4.640913 0.000000 3.460099 2.512053 3.781425 4.353168 1.538709 7.894549 5.081197 5.768386 5.172250 5.158040 5.561705 5.454698 0.965628 0.000000 3.772581 3.266240 3.642795 1.443559 3.433774 6.938689 2.716753 3.382390 2.485225 2.948222 3.348545 3.035122 2.839673 3.390264 0.000000 3.373535 2.675243 3.431608 2.127055 2.485504 7.093235 3.174030 3.829370 3.111933 3.443666 3.828215 3.498353 1.887514 2.471451 0.971486 0.000000 3.735539 4.648359 3.377668 4.796628 6.977869 0.961914 8.521864 9.007946 4.005124 3.344444 9.080462 3.724125 6.478688 7.080902 5.995900 6.161643 0.000000 3.330690 4.251856 3.231118 4.782787 6.480440 1.568957 8.471229 8.916367 4.086988 3.567151 9.107432 3.622846 6.093030 6.750563 5.901382 5.953588 0.976447 0.000000 2.865850 3.443812 1.988985 3.096123 5.698157 3.380034 6.554274 7.215876 2.611902 1.615649 6.953568 3.039818 4.938951 5.369354 4.069721 4.325044 2.637235 3.065635 0.000000 3.638803 4.147784 2.692072 3.686061 6.355423 3.777394 6.875724 7.593152 3.250557 2.261980 7.153583 3.833133 5.525057 5.830670 4.557154 4.867058 3.207664 3.802303 0.963530 0.000000 3.081433 3.851754 2.363278 3.730489 6.214369 2.386948 7.349483 7.948656 3.066228 2.154350 7.804516 3.211017 5.543197 6.037551 4.831501 5.055708 1.668657 2.228882 0.994657 1.583450 0.000000 2.656539 3.388396 3.096971 4.493387 5.187989 3.410746 7.869714 8.235214 4.092778 3.894391 8.627490 3.413749 5.035253 5.798444 5.345189 5.183687 2.771561 1.857815 3.864012 4.777957 3.400810 0.000000 1.692167 2.429011 2.263178 4.054738 4.378251 3.751621 7.339596 7.785349 3.832364 3.564652 8.066649 3.338653 4.156809 4.869417 4.731577 4.463867 3.032935 2.270941 3.444683 4.351586 3.189389 0.990835 0.000000 3.225745 3.883792 3.814476 5.345511 5.455239 3.956785 8.569587 8.901218 5.008607 4.845042 9.360327 4.289494 5.440676 6.184612 6.088995 5.828000 3.485513 2.515547 4.762634 5.655543 4.272122 0.963168 1.578874 0.000000 3.839707 4.183484 3.991866 3.064113 5.358341 4.614276 6.169764 6.330869 2.540449 3.002158 6.963742 1.518169 5.184836 6.093435 4.165392 4.413043 3.764398 3.355508 4.040483 4.931026 3.893950 2.725150 3.019693 3.420581 0.000000 4.744039 5.135319 4.857202 3.799647 6.273362 4.792805 6.748826 6.816452 3.160897 3.641719 7.533063 2.173872 6.131109 7.045661 4.959651 5.287782 4.046694 3.693918 4.673617 5.512564 4.413585 3.279104 3.772271 3.879377 0.962714 0.000000 3.361643 3.844745 3.634879 3.559733 5.240213 4.077648 6.820200 7.047994 3.064302 3.263299 7.616851 2.125466 5.096677 5.986467 4.587181 4.667572 3.270579 2.661818 3.937057 4.875660 3.644386 1.771638 2.213667 2.444313 0.983096 1.576233 0.000000 4.736486 4.176477 4.618395 2.148839 3.903598 7.832243 1.735967 2.433392 3.146633 3.729798 2.411314 3.698581 3.422386 3.876213 0.980955 1.596689 6.887247 6.811602 4.938538 5.352730 5.718042 6.232822 5.657993 6.959119 4.798890 5.507712 5.333414 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:-.8927,1.7702,-.4064;.0054,2.1214,-.306;-.9034,1.191,-1.1845;1.1671,-.9786,-.1629;1.9952,3.073,.8789;-4.5159,-.8503,-.9758;4.8812,-1.0625,.1318;5.2375,-1.463,.9319;.2995,-1.5573,-.1694;-.2928,-1.2684,-.9288;5.4691,-1.318,-.5872;-.2164,-1.4663,.7102;1.8568,2.6301,.0323;2.2441,3.213,-.6331;2.3487,-.1531,-.2426;2.3235,.8048,-.0829;-3.5954,-.7915,-.7029;-3.5446,-.1892,.0641;-1.3021,-.584,-1.9886;-1.2765,-.834,-2.9188;-2.2358,-.7006,-1.6661;-2.6609,.8319,1.34;-2.0241,1.3399,.776;-3.1125,1.4603,1.9135;-1.0001,-1.2291,1.9886;-1.3828,-1.9664,2.4752;-1.6749,-.5165,1.9302;3.2585,-.4894,-.0962; 0.9840293 0.4059111 0.3716311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965201968 -688.658965202 1 6.864518157047e+02 -2.794386619372e+03 8.303310125221e+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. PT1273.700S Tue Aug 1 12:25:29 2023 -19.29980 -19.29577 -19.26993 -19.26571 -19.26287 -19.26101 -19.25331 -19.25047 -19.24419 -1.20664 -1.18382 -1.16035 -1.15717 -1.15627 -1.14506 -1.13802 -1.13621 -1.12836 -0.71245 -0.70928 -0.70054 -0.69072 -0.68350 -0.67942 -0.67511 -0.67160 -0.66427 -0.65898 -0.58160 -0.57390 -0.55812 -0.54731 -0.53278 -0.52093 -0.51547 -0.50615 -0.49837 -0.48430 -0.47124 -0.46240 -0.45997 -0.45749 -0.45492 -0.44498 -0.44126 -0.12878 -0.10663 -0.09512 -0.08124 -0.06736 -0.05614 -0.03593 -0.03368 -0.02857 -0.01359 -0.00704 -0.00639 0.00591 0.00898 0.02063 0.02462 0.02836 0.03228 0.03882 0.04202 0.04891 0.05959 0.06461 0.06592 0.07008 0.08225 0.08906 0.09257 0.09852 0.10678 0.10825 0.10901 0.11687 0.12560 0.13798 0.14194 0.14553 0.15104 0.15416 0.15606 0.16337 0.17058 0.17587 0.18406 0.19566 0.20204 0.21098 0.21857 0.23559 0.25551 0.27115 0.29379 0.31350 0.33182 0.34535 0.35384 0.36920 0.37735 0.38765 0.39892 0.40204 0.40901 0.41702 0.42698 0.45276 0.45889 0.46242 0.48611 0.48992 0.50313 0.51458 0.53205 0.54579 0.57033 0.75980 0.77616 0.79538 0.80729 0.81162 0.82322 0.83844 0.84509 0.86505 0.87253 0.88555 0.88734 0.89847 0.91068 0.91113 0.91972 0.92587 0.93346 0.93853 0.94323 0.95323 0.95663 0.96478 0.97991 0.98718 1.00237 1.03437 1.08346 1.10111 1.11607 1.12709 1.12932 1.14728 1.15375 1.16708 1.17758 1.18232 1.18921 1.21660 1.22714 1.23576 1.26448 1.27303 1.28348 1.29138 1.30297 1.31362 1.32813 1.33377 1.34209 1.37041 1.38679 1.40363 1.40843 1.44065 1.45269 1.45952 1.47829 1.48295 1.50933 1.51607 1.53709 1.54125 1.55737 1.58283 1.60343 1.62486 1.64484 1.67080 1.68838 1.74817 1.78779 1.81669 1.82834 1.84884 1.89643 1.90463 1.90899 1.92241 1.94131 1.95259 2.00563 2.03257 2.07445 2.11498 2.12992 2.14500 2.15479 2.18295 2.22198 2.23104 2.23957 2.24448 2.26239 2.33448 2.35841 2.37396 2.40348 2.40623 2.41367 2.43038 2.45756 2.49307 2.52208 2.57098 2.59046 2.60105 2.62790 2.67261 2.68065 2.70160 2.74015 2.93669 2.95888 2.96016 2.96668 2.97317 2.99055 2.99917 3.00868 3.01160 3.01930 3.02943 3.03255 3.04367 3.04790 3.06102 3.07832 3.13809 3.15902 3.16424 3.16799 3.17795 3.18839 3.19385 3.21249 3.21544 3.23897 3.52038 3.53255 3.56140 3.57903 3.58229 3.59312 3.60747 3.62268 3.63074 3.69529 3.71630 3.73142 3.76207 3.77322 3.78011 3.78664 3.79425 3.80288 3.82853 4.80698 4.82871 4.83717 4.84619 4.85674 4.87502 4.89480 4.90624 4.95046 5.19109 5.22073 5.23002 5.25332 5.26848 5.30243 5.31983 5.35767 5.44963 5.48646 5.51195 5.53043 5.53633 5.55756 5.58891 5.62664 5.63678 5.74255 49.71412 49.72174 49.74352 49.74996 49.77948 49.78831 49.79187 49.80860 49.82465 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 -0.664630 0.393627 0.317394 0.530211 0.299919 0.325384 -0.620824 0.307696 -0.598545 0.423473 0.305155 0.463334 -0.616102 0.301527 -0.829192 0.398237 -0.649513 0.352626 -0.727405 0.333274 0.401893 -0.718397 0.399352 0.327335 -0.661968 0.305076 0.397208 0.503854 1.00000 2.5420 1.3998 0.3932 2.9285 9.6000 -35.3072 -38.6640 1.9297 -0.8466 2.1939 31.0571 -13.8502 -17.2070 1.9297 -0.8466 2.1939 116.0638 51.9081 -12.7622 51.3277 -46.1913 6.9933 -21.9149 -12.2680 21.0586 -13.8737 -533.7515 -531.4075 -342.1888 -341.5266 37.1448 129.6960 -10.2550 1.0865 15.7427 -284.4480 -303.9070 -122.2278 27.0503 -28.8103 17.3254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF187 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6589652 RMSD=3.233e-09 Dipole=1.1457924,0.0877482,-0.0830293 Quadrupole=15.2140904,-5.1554925,-10.0585979,13.0018933,5.6509938,5.0936843 PG=C01 [X(H19O9)] 0 0.1533060646 -2.0158163734 -0.263612161 0 1.1057055388 -1.8345211058 -0.2628763685 0 -0.190170234 -1.8212967316 0.6225235488 0 0.4807091175 1.2741746055 0.6990123027 0 3.3457801693 -1.2415807364 -1.2113020061 0 -4.324817806 -1.8319127716 0.2168376682 0 3.6117504583 3.222651892 1.2360482426 0 3.7383862554 3.9923040914 0.6710882649 0 -0.5608756387 1.3235680158 0.6789221051 0 -0.945113126 0.5449677199 1.1859641271 0 3.949579952 3.4630151006 2.1054831065 0 -0.9168830604 1.305805064 -0.2808220235 0 2.9619924262 -1.241824342 -0.3253937942 0 3.5693657585 -1.7560508409 0.2215113928 0 1.9150998528 1.1462929397 0.7991753116 0 2.400845988 0.4158024582 0.3817804437 0 -3.499098015 -1.3444110184 0.1406332422 0 -3.1099763961 -1.5421858315 -0.7328181783 0 -1.4900765369 -0.856115306 1.7778291475 0 -1.6367283419 -0.9623800386 2.7241855459 0 -2.3329793153 -1.0982091279 1.3085230721 0 -1.7719076741 -1.5038507809 -2.0210653881 0 -0.9869807471 -1.8031883223 -1.495668657 0 -1.8046623536 -2.0300543623 -2.8271235699 0 -1.4083237264 1.179154054 -1.7116551161 0 -2.0997655472 1.7587142207 -2.0475655629 0 -1.6129126973 0.2604543986 -1.9955784454 0 2.5200466278 1.9041042594 0.9476121525 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:.1533,-2.0158,-.2636;1.1057,-1.8345,-.2629;-.1902,-1.8213,.6225;.4807,1.2742,.699;3.3458,-1.2416,-1.2113;-4.3248,-1.8319,.2168;3.6117,3.2227,1.236;3.7384,3.9923,.6711;-.5609,1.3236,.6789;-.9451,.545,1.186;3.9496,3.463,2.1055;-.9169,1.3058,-.2808;2.962,-1.2418,-.3254;3.5694,-1.7561,.2215;1.9151,1.1463,.7992;2.4008,.4158,.3818;-3.4991,-1.3444,.1406;-3.11,-1.5422,-.7328;-1.4901,-.8561,1.7778;-1.6367,-.9624,2.7242;-2.333,-1.0982,1.3085;-1.7719,-1.5039,-2.0211;-.987,-1.8032,-1.4957;-1.8047,-2.0301,-2.8271;-1.4083,1.1792,-1.7117;-2.0998,1.7587,-2.0476;-1.6129,.2605,-1.9956;2.52,1.9041,.9476; 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/ CONF187 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 45 588.9681936187 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) -0.0233676758 0.000000 0.969502 0.000000 0.970077 1.569523 0.000000 3.443527 3.313584 3.168260 0.000000 3.418983 2.503802 4.025162 4.264617 0.000000 4.507577 5.451671 4.154516 5.742243 7.824714 0.000000 6.453787 5.839695 6.346056 3.726713 5.098003 9.464488 0.000000 7.058610 6.461826 7.016685 4.242814 5.575938 9.957063 0.963110 0.000000 3.542586 3.692967 3.167140 1.042949 5.041319 4.933340 4.618194 5.060224 0.000000 3.140925 3.459330 2.546883 1.673868 5.229762 4.243957 5.285594 5.838184 1.005459 0.000000 7.074030 6.462247 6.874638 4.336156 5.787820 10.003444 0.963234 1.543450 5.191967 5.772221 0.000000 3.489809 3.735349 3.335103 1.707144 5.052253 4.659073 5.146233 5.458474 1.023800 1.652614 5.833564 0.000000 2.914035 1.949615 3.342225 3.679188 0.965467 7.330745 4.774079 5.384409 4.472190 4.554372 5.387022 4.640913 0.000000 3.460099 2.512053 3.781425 4.353168 1.538709 7.894549 5.081197 5.768386 5.172250 5.158040 5.561705 5.454698 0.965628 0.000000 3.772581 3.266240 3.642795 1.443559 3.433774 6.938689 2.716753 3.382390 2.485225 2.948222 3.348545 3.035122 2.839673 3.390264 0.000000 3.373535 2.675243 3.431608 2.127055 2.485504 7.093235 3.174030 3.829370 3.111933 3.443666 3.828215 3.498353 1.887514 2.471451 0.971486 0.000000 3.735539 4.648359 3.377668 4.796628 6.977869 0.961914 8.521864 9.007946 4.005124 3.344444 9.080462 3.724125 6.478688 7.080902 5.995900 6.161643 0.000000 3.330690 4.251856 3.231118 4.782787 6.480440 1.568957 8.471229 8.916367 4.086988 3.567151 9.107432 3.622846 6.093030 6.750563 5.901382 5.953588 0.976447 0.000000 2.865850 3.443812 1.988985 3.096123 5.698157 3.380034 6.554274 7.215876 2.611902 1.615649 6.953568 3.039818 4.938951 5.369354 4.069721 4.325044 2.637235 3.065635 0.000000 3.638803 4.147784 2.692072 3.686061 6.355423 3.777394 6.875724 7.593152 3.250557 2.261980 7.153583 3.833133 5.525057 5.830670 4.557154 4.867058 3.207664 3.802303 0.963530 0.000000 3.081433 3.851754 2.363278 3.730489 6.214369 2.386948 7.349483 7.948656 3.066228 2.154350 7.804516 3.211017 5.543197 6.037551 4.831501 5.055708 1.668657 2.228882 0.994657 1.583450 0.000000 2.656539 3.388396 3.096971 4.493387 5.187989 3.410746 7.869714 8.235214 4.092778 3.894391 8.627490 3.413749 5.035253 5.798444 5.345189 5.183687 2.771561 1.857815 3.864012 4.777957 3.400810 0.000000 1.692167 2.429011 2.263178 4.054738 4.378251 3.751621 7.339596 7.785349 3.832364 3.564652 8.066649 3.338653 4.156809 4.869417 4.731577 4.463867 3.032935 2.270941 3.444683 4.351586 3.189389 0.990835 0.000000 3.225745 3.883792 3.814476 5.345511 5.455239 3.956785 8.569587 8.901218 5.008607 4.845042 9.360327 4.289494 5.440676 6.184612 6.088995 5.828000 3.485513 2.515547 4.762634 5.655543 4.272122 0.963168 1.578874 0.000000 3.839707 4.183484 3.991866 3.064113 5.358341 4.614276 6.169764 6.330869 2.540449 3.002158 6.963742 1.518169 5.184836 6.093435 4.165392 4.413043 3.764398 3.355508 4.040483 4.931026 3.893950 2.725150 3.019693 3.420581 0.000000 4.744039 5.135319 4.857202 3.799647 6.273362 4.792805 6.748826 6.816452 3.160897 3.641719 7.533063 2.173872 6.131109 7.045661 4.959651 5.287782 4.046694 3.693918 4.673617 5.512564 4.413585 3.279104 3.772271 3.879377 0.962714 0.000000 3.361643 3.844745 3.634879 3.559733 5.240213 4.077648 6.820200 7.047994 3.064302 3.263299 7.616851 2.125466 5.096677 5.986467 4.587181 4.667572 3.270579 2.661818 3.937057 4.875660 3.644386 1.771638 2.213667 2.444313 0.983096 1.576233 0.000000 4.736486 4.176477 4.618395 2.148839 3.903598 7.832243 1.735967 2.433392 3.146633 3.729798 2.411314 3.698581 3.422386 3.876213 0.980955 1.596689 6.887247 6.811602 4.938538 5.352730 5.718042 6.232822 5.657993 6.959119 4.798890 5.507712 5.333414 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:-.8927,1.7702,-.4064;.0054,2.1214,-.306;-.9034,1.191,-1.1845;1.1671,-.9786,-.1629;1.9952,3.073,.8789;-4.5159,-.8503,-.9758;4.8812,-1.0625,.1318;5.2375,-1.463,.9319;.2995,-1.5573,-.1694;-.2928,-1.2684,-.9288;5.4691,-1.318,-.5872;-.2164,-1.4663,.7102;1.8568,2.6301,.0323;2.2441,3.213,-.6331;2.3487,-.1531,-.2426;2.3235,.8048,-.0829;-3.5954,-.7915,-.7029;-3.5446,-.1892,.0641;-1.3021,-.584,-1.9886;-1.2765,-.834,-2.9188;-2.2358,-.7006,-1.6661;-2.6609,.8319,1.34;-2.0241,1.3399,.776;-3.1125,1.4603,1.9135;-1.0001,-1.2291,1.9886;-1.3828,-1.9664,2.4752;-1.6749,-.5165,1.9302;3.2585,-.4894,-.0962; 0.9840293 0.4059111 0.3716311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.14D-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= 562 562 562 562 562 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667008931323 -688.685291010074 -0.018282078752 -688.685368229812 -0.000077219737 -688.685404028778 -0.000035798966 -688.685414867759 -0.000010838981 -688.685414997608 -0.000000129849 -688.685415046997 -0.000000049389 -688.685415048147 -0.000000001150 -688.685415048268 -0.000000000121 -688.685415048 9 6.863846344512e+02 -2.794393914444e+03 8.303790390021e+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. PT1178.800S Tue Aug 1 12:27:57 2023 -19.30012 -19.29493 -19.26955 -19.26540 -19.26328 -19.26048 -19.25406 -19.25021 -19.24441 -1.20615 -1.18219 -1.15935 -1.15629 -1.15515 -1.14419 -1.13765 -1.13509 -1.12732 -0.71195 -0.70865 -0.69885 -0.68956 -0.68243 -0.67914 -0.67372 -0.67063 -0.66311 -0.65795 -0.58176 -0.57370 -0.55808 -0.54730 -0.53296 -0.52142 -0.51579 -0.50649 -0.49912 -0.48426 -0.47155 -0.46294 -0.46056 -0.45833 -0.45642 -0.44559 -0.44217 -0.12937 -0.10751 -0.09559 -0.08282 -0.06871 -0.05733 -0.03709 -0.03463 -0.02956 -0.01474 -0.00822 -0.00743 0.00520 0.00820 0.01987 0.02322 0.02707 0.03107 0.03749 0.04025 0.04718 0.05731 0.06230 0.06441 0.06680 0.07977 0.08554 0.08989 0.09438 0.10176 0.10390 0.10512 0.11466 0.12203 0.13550 0.13768 0.14230 0.14447 0.14622 0.15034 0.15900 0.16750 0.17137 0.17699 0.18561 0.19430 0.20474 0.21298 0.22592 0.24277 0.26301 0.28292 0.29471 0.32067 0.32994 0.33805 0.35339 0.35895 0.36466 0.37044 0.37742 0.38446 0.38842 0.39868 0.41135 0.41406 0.41714 0.42246 0.44364 0.45184 0.45726 0.47144 0.47985 0.49163 0.49832 0.50928 0.51108 0.52150 0.53068 0.53269 0.55171 0.56129 0.56855 0.57225 0.58659 0.59698 0.61293 0.61578 0.62276 0.63874 0.64656 0.66146 0.66876 0.67478 0.67838 0.68700 0.70098 0.71235 0.72207 0.72662 0.73071 0.74118 0.75412 0.76003 0.76461 0.76967 0.77507 0.78824 0.79456 0.80059 0.81413 0.82851 0.83317 0.84116 0.84922 0.84977 0.86242 0.86633 0.87800 0.88975 0.89903 0.90304 0.90825 0.91267 0.92180 0.92568 0.93813 0.94314 0.95245 0.95570 0.97305 0.98028 0.98738 0.99334 1.00119 1.00494 1.01817 1.02661 1.03327 1.04198 1.04665 1.05093 1.05321 1.06727 1.07340 1.07498 1.08439 1.10480 1.10956 1.12038 1.13222 1.13677 1.15470 1.16963 1.17989 1.18891 1.20362 1.20881 1.23027 1.23678 1.24494 1.25431 1.26330 1.27131 1.29336 1.30955 1.31270 1.32934 1.33378 1.34044 1.35254 1.36100 1.38388 1.39092 1.39346 1.40236 1.41173 1.42549 1.43293 1.44742 1.45993 1.46587 1.48554 1.50339 1.51532 1.52931 1.54770 1.55937 1.58784 1.59124 1.60134 1.62980 1.64298 1.66279 1.67089 1.74826 1.75689 1.78615 1.80159 1.84340 1.87502 1.88976 1.91762 2.01544 2.02045 2.07087 2.08306 2.09734 2.11460 2.13438 2.15231 2.20243 2.55828 2.55950 2.57707 2.59335 2.59946 2.60958 2.61857 2.62786 2.65717 2.68564 2.70877 2.73285 2.75097 2.77800 2.78572 2.84746 2.86171 2.87603 2.91674 2.92560 2.95529 2.98309 3.00721 3.03966 3.04410 3.06090 3.08077 3.08411 3.09640 3.10240 3.12115 3.13635 3.14138 3.16036 3.16528 3.18054 3.18206 3.19344 3.20296 3.21065 3.21433 3.22770 3.23838 3.25542 3.26706 3.26860 3.28918 3.29086 3.29958 3.30860 3.31792 3.32692 3.34108 3.34966 3.35603 3.36447 3.38626 3.39203 3.40261 3.41276 3.42414 3.44322 3.48149 3.53757 3.55527 3.56065 3.66759 3.68711 3.71236 3.73456 3.73682 3.76537 3.78701 3.82840 3.84033 3.86322 3.87407 3.87550 3.88142 3.89165 3.91136 3.93340 3.96215 3.97468 3.98185 4.00629 4.01186 4.01942 4.03335 4.04910 4.07816 4.08879 4.09746 4.12638 4.21850 4.23396 4.24638 4.25688 4.26871 4.27356 4.29855 4.31311 4.41410 4.44889 4.49573 4.50537 4.51461 4.52904 4.53588 4.57857 4.60411 4.63907 4.65163 4.69460 4.70211 4.71890 4.72310 4.75187 4.75507 4.78981 4.80863 4.88601 4.92377 4.95726 4.96721 4.97272 4.99585 5.00460 5.03470 5.03753 5.04981 5.06376 5.06993 5.07373 5.09046 5.09973 5.10187 5.10674 5.11097 5.11640 5.12013 5.13723 5.14327 5.16667 5.16919 5.17630 5.18548 5.20826 5.22594 5.24370 5.25911 5.27013 5.29152 5.29434 5.30473 5.31326 5.32287 5.32419 5.33325 5.33576 5.34977 5.36691 5.38153 5.38773 5.41485 5.42178 5.43414 5.43905 5.44793 5.44894 5.45595 5.46714 5.47743 5.48797 5.50085 5.51411 5.52785 5.54141 5.55640 5.58182 5.59512 5.62550 5.63244 5.63943 5.64629 5.65773 5.68115 5.69424 5.74112 5.74649 5.76310 5.77854 6.56705 6.64675 6.80346 6.81628 6.82130 6.83288 6.83980 6.87101 6.87520 6.88398 6.88896 6.89743 6.89849 6.91072 6.92900 6.94936 6.96786 7.00395 7.02826 14.20381 14.21641 14.22288 14.22784 14.23288 14.23640 14.24354 14.24586 14.24933 14.25897 14.26612 14.27003 14.27684 14.28096 14.29083 14.29655 14.30693 14.31690 14.32854 14.33173 14.35177 14.35414 14.35887 14.36877 14.37486 14.41239 14.45212 14.50691 14.53239 14.54528 14.54847 14.55891 14.57268 14.59788 14.60621 14.70060 14.76899 14.90231 14.91095 14.91614 14.92677 14.93816 14.95100 14.95882 14.96978 49.81938 49.84023 49.86005 49.88498 49.89863 49.90950 49.92537 49.93033 49.95029 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 -0.634791 0.376451 0.277721 0.601147 0.261319 0.260964 -0.503601 0.252022 -0.719916 0.473168 0.250831 0.541127 -0.532626 0.264602 -0.771446 0.362819 -0.604622 0.352679 -0.700353 0.282798 0.437494 -0.700922 0.437268 0.281882 -0.646697 0.252797 0.401435 0.446449 1.00000 2.5187 1.3007 0.3930 2.8618 8.5101 -35.1985 -38.5124 2.0424 -0.9039 2.1561 30.2437 -13.4649 -16.7789 2.0424 -0.9039 2.1561 112.7488 50.4755 -12.2977 49.4263 -44.8063 6.6566 -21.2220 -12.2523 20.6095 -13.7809 -575.0175 -531.7347 -341.9527 -327.3684 34.7639 127.6536 -10.4121 1.1239 15.1997 -288.6302 -304.2737 -122.3834 27.6293 -28.2063 16.8131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF187 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.685415 RMSD=7.075e-09 Dipole=1.1175778,0.1148003,-0.0742271 Quadrupole=14.9247684,-5.1330333,-9.7917351,12.5846579,5.5258222,4.9644934 PG=C01 [X(H19O9)] 0 0.1533060646 -2.0158163734 -0.263612161 0 1.1057055388 -1.8345211058 -0.2628763685 0 -0.190170234 -1.8212967316 0.6225235488 0 0.4807091175 1.2741746055 0.6990123027 0 3.3457801693 -1.2415807364 -1.2113020061 0 -4.324817806 -1.8319127716 0.2168376682 0 3.6117504583 3.222651892 1.2360482426 0 3.7383862554 3.9923040914 0.6710882649 0 -0.5608756387 1.3235680158 0.6789221051 0 -0.945113126 0.5449677199 1.1859641271 0 3.949579952 3.4630151006 2.1054831065 0 -0.9168830604 1.305805064 -0.2808220235 0 2.9619924262 -1.241824342 -0.3253937942 0 3.5693657585 -1.7560508409 0.2215113928 0 1.9150998528 1.1462929397 0.7991753116 0 2.400845988 0.4158024582 0.3817804437 0 -3.499098015 -1.3444110184 0.1406332422 0 -3.1099763961 -1.5421858315 -0.7328181783 0 -1.4900765369 -0.856115306 1.7778291475 0 -1.6367283419 -0.9623800386 2.7241855459 0 -2.3329793153 -1.0982091279 1.3085230721 0 -1.7719076741 -1.5038507809 -2.0210653881 0 -0.9869807471 -1.8031883223 -1.495668657 0 -1.8046623536 -2.0300543623 -2.8271235699 0 -1.4083237264 1.179154054 -1.7116551161 0 -2.0997655472 1.7587142207 -2.0475655629 0 -1.6129126973 0.2604543986 -1.9955784454 0 2.5200466278 1.9041042594 0.9476121525