Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization basicity/ CONF14 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:.5793,.5251,-3.3191;.6081,.7796,-4.244;-.245,.8673,-2.9567;1.5867,1.2667,-.3509;3.3164,.8924,-1.7408;-1.3794,-1.4807,1.4441;-3.0399,1.2029,.9587;-3.9917,1.3119,.9166;.8425,1.5624,.2556;.9106,1.0747,1.1504;-2.8508,.5374,1.6319;-.0757,1.2733,-.2188;2.4666,.5274,-1.4782;1.8767,.5286,-2.2747;1.7961,-1.8753,-.0277;2.2261,-1.2209,-.5987;-1.5212,-.9964,2.2855;-1.7886,-1.6445,2.9424;.9046,.2016,2.3984;1.1118,.6508,3.2225;.0235,-.2251,2.5089;-.8106,-1.8583,-.191;-1.1372,-2.6163,-.6833;.1829,-1.9372,-.1556;-1.1983,.7675,-.8576;-1.9933,1.0263,-.3211;-1.149,-.2112,-.7855;2.1215,-1.711,.8615; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228798/Gau-18413.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228798/" 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/ CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 22 8 11 26 10 12 19 25 14 16 24 28 18 21 20 21 23 24 27 26 27 0.9597 0.9633 1.6656 1.0045 1.6098 0.9614 0.9811 1.7719 0.959 0.9653 1.6627 1.0213 1.0731 1.5232 1.3872 0.9912 0.9691 1.6195 0.961 0.9607 1.741 0.9612 0.9852 0.9611 0.9972 1.7835 0.9934 0.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 8 8 11 4 4 10 4 4 5 16 16 24 6 6 18 10 10 20 6 6 6 23 23 24 12 12 26 7 22 1 1 1 4 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 14 14 13 22 11 26 26 10 12 12 5 14 14 24 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 107.099 125.4768 115.4628 164.343 160.557 107.665 127.0875 109.8934 109.8146 106.7204 108.4046 120.0012 103.7033 107.8245 114.9161 106.2301 114.639 107.0766 101.5639 117.2618 115.7073 110.1027 107.4017 122.1194 107.6949 92.861 107.1147 119.5462 105.9028 107.6925 106.7895 105.0742 161.2859 162.5174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 1 17 15 9 9 1 17 15 10 12 14 21 24 10 12 14 21 24 19 25 13 19 22 19 25 13 19 22 7 1 6 1 1 7 1 6 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.03 166.3741 166.2771 177.8423 173.5819 174.2635 185.3996 181.7202 186.8532 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 13 13 9 9 22 22 17 17 17 8 8 11 4 4 12 12 4 4 10 10 16 16 16 28 28 28 6 6 18 18 6 23 24 12 27 12 26 1 1 1 1 4 4 4 4 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 22 22 22 25 25 25 25 13 13 13 13 9 9 13 13 17 17 22 22 22 11 26 26 19 19 19 19 25 25 25 25 22 22 22 22 22 22 19 19 19 19 27 27 27 26 26 27 27 4 5 4 5 10 12 5 14 18 21 23 24 27 26 25 25 20 21 20 21 26 27 26 27 6 23 27 6 23 27 10 20 10 20 25 25 25 7 7 22 22 132.023 4.5162 -5.1724 -132.6792 97.1003 -20.1995 165.6864 45.3815 -160.3238 -36.8218 -170.5882 65.0089 -42.6841 142.0251 -153.494 -20.7993 113.9407 -123.9201 -132.0814 -9.9421 -179.6107 68.3058 63.9138 -48.1697 -119.5919 105.9746 -23.0659 1.7737 -132.6597 98.2998 62.3976 -170.3698 177.3985 -55.3689 46.0323 175.8429 -63.2776 -55.8423 57.7309 31.2577 -82.9482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 628.7325654784 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= 1.88D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 27 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00198 0.00253 0.00313 0.00426 0.00516 0.00599 0.00624 0.00737 0.01194 0.01469 0.01481 0.01723 0.02039 0.02524 0.02586 0.02811 0.03256 0.03582 0.03800 0.04047 0.04201 0.04580 0.04763 0.04952 0.05325 0.05670 0.05940 0.06391 0.06607 0.07028 0.07647 0.08041 0.08522 0.08839 0.09340 0.09556 0.10505 0.10586 0.10966 0.11195 0.12167 0.13008 0.14015 0.14358 0.14536 0.15346 0.15962 0.16042 0.16431 0.16951 0.18190 0.19248 0.20271 0.22869 0.31218 0.37344 0.38682 0.42693 0.45851 0.48036 0.48847 0.49245 0.49659 0.49704 0.51915 0.52949 0.54599 0.55029 0.55205 0.55264 0.55347 0.55469 0.55609 0.56070 0.59611 0.63289 0.97131 -2.53021665e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.81848 1.83356 3.23256 1.90460 3.05224 1.82213 1.85932 3.39355 1.81792 1.83588 3.23737 1.90820 2.00166 3.01850 2.71673 1.87159 1.83545 3.14851 1.82639 1.82245 3.36745 1.82227 1.86332 1.82171 1.88033 3.37248 1.86956 1.86146 1.88446 2.27308 2.05694 2.84405 2.76490 1.89270 2.34778 1.94741 1.91817 1.86034 1.88242 2.14471 1.78731 1.88444 2.08124 1.86062 1.98179 1.86685 1.81329 2.06413 2.09113 1.93927 1.87855 2.14400 1.85118 1.62164 1.88107 2.13048 1.78960 1.84827 1.90263 1.82946 2.70782 2.84854 3.06850 3.10166 2.82524 2.85760 3.09046 2.97892 3.06914 3.29634 3.18282 3.38774 2.42132 0.16718 -0.25474 -2.50888 1.69891 -0.33653 2.93081 0.81506 -2.86863 -0.67237 -3.02928 1.08382 -0.73020 2.75633 -3.06160 -0.44358 1.81776 -2.23984 -2.49847 -0.27289 -3.07273 1.25062 1.17336 -0.78647 -2.22780 1.70106 -0.58503 -0.08821 -2.44253 1.55457 1.16732 -2.77329 -3.07188 -0.72930 0.86901 -3.10555 -1.00143 -0.95398 1.05660 0.45646 -1.51591 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00002 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 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00006 0.00020 0.00020 -0.00091 0.00000 0.00001 0.00007 -0.00002 0.00001 0.00050 0.00006 -0.00001 -0.00043 0.00004 -0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00055 0.00001 -0.00002 0.00002 0.00003 -0.00046 -0.00006 0.00009 0.00008 -0.00018 -0.00001 -0.00001 -0.00023 0.00016 0.00036 0.00050 0.00008 0.00024 0.00011 -0.00021 -0.00001 0.00003 -0.00037 0.00001 -0.00012 -0.00007 -0.00013 0.00009 -0.00028 -0.00033 0.00003 -0.00021 0.00046 -0.00013 -0.00001 -0.00058 0.00072 0.00020 -0.00037 0.00012 -0.00070 0.00033 0.00048 0.00000 -0.00015 -0.00017 0.00024 -0.00003 -0.00008 0.00017 0.00012 0.00035 -0.00047 -0.00013 -0.00003 0.00031 0.00008 -0.00021 -0.00027 -0.00017 0.00014 0.00014 0.00045 0.00019 -0.00059 0.00201 0.00008 0.00277 -0.00020 -0.00061 0.00018 -0.00023 0.00080 0.00074 0.00057 0.00050 -0.00049 -0.00052 -0.00046 -0.00095 -0.00098 -0.00092 0.00023 -0.00040 0.00005 -0.00058 0.00305 0.00228 0.00252 -0.00221 -0.00249 -0.00303 -0.00316 -0.00002 -0.00003 -0.00031 -0.00012 0.00049 -0.00001 -0.00001 0.00024 -0.00000 -0.00003 -0.00038 0.00005 -0.00001 -0.00017 0.00002 0.00001 -0.00001 -0.00007 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00016 0.00004 -0.00003 0.00004 -0.00003 0.00015 0.00008 -0.00002 0.00003 -0.00013 0.00008 -0.00007 -0.00022 -0.00011 0.00014 -0.00011 0.00002 0.00015 -0.00002 0.00007 -0.00001 -0.00018 0.00004 0.00003 -0.00004 -0.00001 0.00018 -0.00020 -0.00011 0.00003 0.00004 0.00001 0.00009 0.00015 0.00001 0.00003 -0.00002 -0.00010 0.00011 0.00011 0.00024 -0.00029 0.00012 0.00000 -0.00029 -0.00001 -0.00045 0.00095 0.00074 0.00020 -0.00002 0.00004 0.00033 -0.00032 -0.00033 -0.00001 -0.00006 0.00004 0.00005 0.00011 -0.00008 -0.00013 -0.00017 0.00031 0.00022 0.00001 -0.00008 -0.00004 -0.00014 0.00019 0.00009 0.00011 -0.00010 0.00001 0.00035 0.00014 0.00025 0.00009 0.00009 -0.00003 -0.00003 0.00031 0.00047 0.00054 -0.00001 0.00020 -0.00015 -0.00032 -0.00001 0.00003 -0.00011 0.00008 -0.00042 -0.00001 0.00001 0.00031 -0.00002 -0.00001 0.00012 0.00011 -0.00003 -0.00060 0.00006 0.00001 -0.00003 -0.00010 0.00001 0.00001 0.00056 0.00001 -0.00003 0.00001 0.00003 -0.00062 -0.00002 0.00005 0.00012 -0.00021 0.00014 0.00007 -0.00025 0.00019 0.00023 0.00058 0.00000 0.00002 -0.00000 -0.00006 -0.00012 0.00005 -0.00022 -0.00001 -0.00005 -0.00007 -0.00031 0.00013 -0.00026 -0.00037 0.00002 -0.00003 0.00026 -0.00025 0.00002 -0.00054 0.00073 0.00029 -0.00023 0.00013 -0.00067 0.00031 0.00038 0.00011 -0.00005 0.00007 -0.00004 0.00009 -0.00008 -0.00012 0.00011 -0.00010 0.00048 0.00061 0.00017 0.00029 0.00013 0.00011 -0.00059 -0.00050 0.00013 0.00008 0.00050 0.00024 -0.00048 0.00193 -0.00006 0.00260 0.00011 -0.00038 0.00018 -0.00031 0.00076 0.00060 0.00076 0.00059 -0.00038 -0.00062 -0.00046 -0.00060 -0.00084 -0.00067 0.00032 -0.00031 0.00002 -0.00061 0.00336 0.00275 0.00306 -0.00222 -0.00229 -0.00318 -0.00348 1.81847 1.83358 3.23245 1.90469 3.05182 1.82212 1.85932 3.39386 1.81790 1.83587 3.23749 1.90831 2.00163 3.01790 2.71678 1.87160 1.83542 3.14841 1.82639 1.82246 3.36802 1.82228 1.86329 1.82172 1.88035 3.37186 1.86954 1.86151 1.88458 2.27287 2.05708 2.84412 2.76466 1.89288 2.34801 1.94799 1.91817 1.86036 1.88242 2.14465 1.78719 1.88449 2.08102 1.86061 1.98174 1.86677 1.81298 2.06426 2.09088 1.93891 1.87858 2.14397 1.85145 1.62140 1.88109 2.12994 1.79033 1.84856 1.90240 1.82959 2.70715 2.84885 3.06888 3.10176 2.82520 2.85767 3.09042 2.97901 3.06906 3.29622 3.18292 3.38764 2.42180 0.16779 -0.25457 -2.50859 1.69903 -0.33642 2.93023 0.81456 -2.86850 -0.67229 -3.02878 1.08406 -0.73068 2.75826 -3.06166 -0.44098 1.81787 -2.24023 -2.49829 -0.27320 -3.07197 1.25122 1.17412 -0.78587 -2.22818 1.70044 -0.58549 -0.08880 -2.44336 1.55389 1.16764 -2.77360 -3.07186 -0.72991 0.87237 -3.10280 -0.99836 -0.95620 1.05431 0.45329 -1.51939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.001472 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.208714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 22 8 11 26 10 12 19 25 14 16 24 28 18 21 20 21 23 24 27 26 27 0.9623 0.9703 1.7106 1.0079 1.6152 0.9642 0.9839 1.7958 0.962 0.9715 1.7131 1.0098 1.0592 1.5973 1.4376 0.9904 0.9713 1.6661 0.9665 0.9644 1.782 0.9643 0.986 0.964 0.995 1.7846 0.9893 0.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 8 8 11 4 4 10 4 4 5 16 16 24 6 6 18 10 10 20 6 6 6 23 23 24 12 12 26 7 22 1 1 1 4 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 14 14 13 22 11 26 26 10 12 12 5 14 14 24 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 107.9716 130.238 117.8541 162.9521 158.4173 108.4435 134.5182 111.5786 109.9028 106.5898 107.8546 122.8829 102.4054 107.9705 119.2461 106.6057 113.5483 106.9624 103.8938 118.266 119.8131 111.1122 107.6331 122.8423 106.0651 92.9134 107.7772 122.0676 102.5364 105.898 109.0127 104.8203 155.1469 163.2096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 1 17 15 9 9 1 17 10 12 14 21 24 10 12 14 21 19 25 13 19 22 19 25 13 19 7 1 6 1 1 7 1 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7118 161.8745 163.7285 177.0703 170.6797 175.849 188.8662 182.3619 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 2 2 3 3 13 13 9 9 22 22 17 17 17 8 8 11 4 4 12 12 4 4 10 10 16 16 16 28 28 28 6 6 18 18 6 23 24 12 27 12 1 1 1 1 4 4 4 4 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 22 22 22 25 25 25 13 13 13 13 9 9 13 13 17 17 22 22 22 11 26 26 19 19 19 19 25 25 25 25 22 22 22 22 22 22 19 19 19 19 27 27 27 26 26 27 4 5 4 5 10 12 5 14 18 21 23 24 27 26 25 25 20 21 20 21 26 27 26 27 6 23 27 6 23 27 10 20 10 20 25 25 25 7 7 22 138.7311 9.5785 -14.5956 -143.7482 97.3402 -19.2819 167.9232 46.6995 -164.3604 -38.5239 -173.5649 62.0983 -41.8372 157.9262 -175.4169 -25.4154 104.1502 -128.3334 -143.1517 -15.6353 -176.0547 71.6553 67.2288 -45.0612 -127.6438 97.4635 -33.5199 -5.0538 -139.9464 89.0701 66.8828 -158.8976 -176.0057 -41.7861 49.7903 -177.9348 -57.3774 -54.6592 60.5389 26.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269616509 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:.5793,.5251,-3.3191;.6081,.7796,-4.244;-.245,.8673,-2.9567;1.5867,1.2667,-.3509;3.3164,.8924,-1.7408;-1.3794,-1.4807,1.4441;-3.0399,1.2029,.9587;-3.9917,1.312,.9166;.8425,1.5624,.2556;.9106,1.0747,1.1504;-2.8508,.5374,1.6319;-.0757,1.2733,-.2188;2.4666,.5274,-1.4782;1.8767,.5286,-2.2747;1.7961,-1.8753,-.0277;2.2261,-1.2209,-.5987;-1.5212,-.9964,2.2855;-1.7886,-1.6445,2.9424;.9046,.2016,2.3984;1.1118,.6508,3.2225;.0235,-.2251,2.5089;-.8106,-1.8583,-.191;-1.1372,-2.6163,-.6833;.1829,-1.9372,-.1556;-1.1983,.7675,-.8576;-1.9933,1.0263,-.3211;-1.149,-.2112,-.7855;2.1215,-1.711,.8615; 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0.9283886 0.6172128 0.5284078 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 2.49416570e-01 -1.88271887e-03 1.60574420e-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 0.001691394 -0.001156571 0.001914729 0.000015102 0.000328934 -0.003867384 -0.004526047 0.001156425 0.002416133 -0.000584273 0.000378750 0.001061806 0.002790093 0.000534409 -0.000876277 -0.000300064 -0.001976397 -0.001947279 0.002116151 0.001078353 -0.001938151 -0.003900727 0.001296916 0.000352428 0.000916629 0.001221716 0.000339604 0.000091321 0.000928371 -0.001941104 0.001249996 -0.003516347 0.003754793 0.001699168 0.000246344 0.000530527 -0.000486399 -0.001956015 0.001540876 0.000596070 0.000079037 -0.001259357 -0.001719144 -0.000947638 -0.000766313 0.002151390 0.002665235 -0.001920184 -0.000292193 0.004521585 -0.001143540 -0.001442654 -0.002013831 0.002380151 0.000763775 -0.000450355 -0.001165833 0.001188947 0.000697374 0.003066449 -0.001417794 -0.001009358 0.001273596 -0.001007780 0.002058460 0.000730851 -0.001229040 -0.002512881 -0.001439736 0.000584255 -0.001044703 -0.000501209 -0.000291719 0.000422294 -0.002912655 0.000316839 -0.000059350 -0.001308606 -0.000736304 -0.001159294 0.000219556 0.001763007 0.000188537 0.003406126 0.004526047 0.001753174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661383126562 -688.661385875587 -0.000002749025 -688.661385870435 0.000000005153 -688.661385911492 -0.000000041058 -688.661385912391 -0.000000000898 -688.661385912464 -0.000000000074 -688.661385912492 -0.000000000028 -688.661385912 7 6.864397301694e+02 -2.881232914327e+03 8.730818543263e+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) PT12140.100S Tue Aug 1 12:18:37 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 -0.623596 0.334661 0.328407 0.413888 0.342299 0.370212 -0.622371 0.320008 -0.554821 0.431755 0.330621 0.458416 -0.746474 0.413165 -0.540079 0.337185 -0.673216 0.323504 -0.692744 0.331894 0.391800 -0.749625 0.324256 0.404568 -0.738795 0.448066 0.364831 0.272187 1.00000 -19.32558 -19.29179 -19.28764 -19.28506 -19.27941 -19.27859 -19.26760 -19.26263 -19.26158 -1.23308 -1.18305 -1.17759 -1.17589 -1.16684 -1.16386 -1.15301 -1.14795 -1.14505 -0.73777 -0.72269 -0.70922 -0.70145 -0.69897 -0.69431 -0.68754 -0.67777 -0.67581 -0.67327 -0.60312 -0.58808 -0.57163 -0.55722 -0.55177 -0.54301 -0.53108 -0.52447 -0.51542 -0.49318 -0.48761 -0.48443 -0.48177 -0.47732 -0.46072 -0.45772 -0.45604 -0.13875 -0.10922 -0.09833 -0.08461 -0.07606 -0.07062 -0.04835 -0.04016 -0.02311 -0.01947 -0.01249 -0.00065 0.00319 0.00865 0.01209 0.01739 0.02177 0.03080 0.03607 0.04002 0.04752 0.06098 0.06422 0.06738 0.07200 0.08219 0.08952 0.09737 0.09831 0.10524 0.10893 0.11451 0.11696 0.12141 0.12567 0.13211 0.13468 0.13560 0.14270 0.14806 0.15201 0.15501 0.16394 0.17839 0.18754 0.20505 0.22462 0.23073 0.26459 0.27904 0.30329 0.31429 0.32020 0.34168 0.36051 0.37487 0.37887 0.39361 0.39748 0.39930 0.40764 0.41923 0.42501 0.43145 0.43680 0.45662 0.46202 0.47089 0.47742 0.48559 0.50945 0.51933 0.53484 0.53865 0.74634 0.76573 0.77927 0.78816 0.79045 0.81945 0.82808 0.85356 0.85366 0.86477 0.86801 0.87718 0.88841 0.89603 0.90880 0.91060 0.91428 0.92650 0.92861 0.93187 0.94490 0.95583 0.96253 0.96958 0.98330 1.01039 1.04474 1.04709 1.09061 1.11538 1.12031 1.12842 1.13076 1.15027 1.15585 1.17213 1.17992 1.19949 1.22109 1.22450 1.24563 1.25721 1.26606 1.29498 1.29844 1.32664 1.33672 1.34187 1.35322 1.36232 1.37644 1.40760 1.42297 1.43699 1.44407 1.45839 1.46605 1.47840 1.48290 1.51482 1.52359 1.53227 1.54844 1.56722 1.58317 1.59982 1.65097 1.66043 1.68449 1.69155 1.71193 1.73073 1.76893 1.87339 1.88307 1.88724 1.89355 1.90178 1.90974 1.94065 2.00078 2.05710 2.07470 2.08403 2.09457 2.12868 2.15321 2.16517 2.18831 2.19541 2.20426 2.24753 2.28564 2.32331 2.32735 2.36001 2.39705 2.40816 2.41204 2.43638 2.48551 2.50404 2.51223 2.54789 2.56580 2.57922 2.61277 2.64720 2.67738 2.71099 2.71741 2.74397 2.92404 2.93367 2.93886 2.95498 2.97055 2.97326 2.98339 2.98826 3.00889 3.01111 3.01392 3.02053 3.04531 3.05511 3.06255 3.09238 3.12832 3.14265 3.14512 3.15269 3.15751 3.18274 3.18901 3.20750 3.22501 3.23567 3.39545 3.53782 3.55296 3.56306 3.57721 3.58062 3.59097 3.60625 3.61843 3.69255 3.70803 3.73432 3.75042 3.75692 3.76787 3.77219 3.78045 3.80322 3.86904 4.81385 4.82272 4.83147 4.84051 4.86060 4.88294 4.89696 4.90584 5.01768 5.21703 5.23234 5.23889 5.24662 5.28785 5.29859 5.32900 5.33869 5.48871 5.49648 5.50277 5.50767 5.51959 5.52862 5.53487 5.53713 5.55611 5.63669 49.72330 49.73852 49.74928 49.75456 49.76016 49.77977 49.79362 49.80161 49.82410 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 -0.662747 0.345896 0.348478 0.407495 0.350072 0.357236 -0.659966 0.342972 -0.517386 0.425744 0.338094 0.455399 -0.733194 0.407780 -0.548116 0.334406 -0.660408 0.326873 -0.708085 0.341324 0.377539 -0.746004 0.335787 0.399219 -0.756704 0.431701 0.385216 0.281378 1.00000 4.72305326e-01 -1.19349035e-01 -1.58835017e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2005 -0.3034 -0.0404 1.2389 -11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618 20.7668 -5.9501 -14.8167 -4.0989 3.7974 8.3618 -3.3659 19.9753 26.7505 9.0850 15.6913 -8.9828 14.3458 -8.8552 -22.1515 -15.1411 -672.5765 -634.1151 -385.8371 -9.9979 52.2131 -34.3216 49.8253 19.6702 47.7062 -148.0225 -270.6453 -189.0091 19.6417 -50.2609 -17.3854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6613859 1.716E-9 2.424E-5 3.8172349,-13.0769435,9.2597087,6.1688139,-7.213044,-4.4512234 C01 [X(H19O9)] -0.2231151 -0.0921346 0.4234379 -0.000021476 0.000018003 0.000021123 0.000020901 -0.000009245 0.000011028 0.000008472 -0.000010049 -0.000009235 -0.000073248 -0.000009586 0.000038259 -0.000007549 -0.000010487 -0.000002586 0.000012043 0.000004337 0.000012944 0.000009734 -0.000049315 0.000013552 0.000014742 0.000006405 -0.000019175 0.000029143 0.000039010 -0.000042956 -0.000015045 -0.000037058 0.000047664 -0.000003629 0.000019118 -0.000009125 0.000022162 -0.000003486 -0.000000410 0.000045969 0.000005903 -0.000025064 -0.000017862 0.000005254 -0.000014547 -0.000012281 0.000016194 -0.000021801 -0.000001064 -0.000018064 0.000018117 -0.000027260 0.000006006 0.000018967 -0.000004369 -0.000003983 -0.000005572 0.000004606 0.000010683 -0.000008220 0.000000234 0.000002919 -0.000006156 0.000024386 0.000005795 -0.000024365 0.000035427 -0.000005409 -0.000044993 0.000002179 0.000014058 -0.000012660 0.000003211 -0.000011066 0.000020948 0.000051950 -0.000039463 0.000003832 -0.000039575 0.000047456 -0.000010510 -0.000071372 -0.000000329 0.000046760 0.000009572 0.000006399 0.000004184 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:.523,.6007,-3.2359;.4014,.7694,-4.1755;-.3118,.8034,-2.7848;1.6272,1.3008,-.39;3.4056,.8933,-1.7687;-1.449,-1.5412,1.4056;-2.9221,1.1591,.9429;-3.8011,1.5113,1.1127;.8526,1.5714,.1952;.9176,1.1056,1.0888;-2.732,.4746,1.6056;-.0255,1.2275,-.2871;2.5406,.5633,-1.4993;1.9514,.565,-2.2954;1.744,-1.6859,.1285;2.2418,-1.121,-.4852;-1.5749,-1.0119,2.2254;-1.9173,-1.6121,2.8981;.906,.1471,2.3665;1.2024,.483,3.2205;.0173,-.2593,2.4976;-.8576,-1.9597,-.2375;-1.1491,-2.7456,-.7136;.1346,-1.9944,-.1725;-1.1614,.6666,-.9668;-1.9559,.9651,-.4584;-1.1475,-.3126,-.8605;1.9121,-1.3441,1.0167; Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization basicity/ CONF14 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:.523,.6007,-3.2359;.4014,.7694,-4.1755;-.3118,.8034,-2.7848;1.6272,1.3008,-.39;3.4056,.8933,-1.7687;-1.449,-1.5412,1.4056;-2.9221,1.1591,.9429;-3.8011,1.5113,1.1127;.8526,1.5714,.1952;.9176,1.1056,1.0888;-2.732,.4746,1.6056;-.0255,1.2275,-.2871;2.5406,.5633,-1.4993;1.9514,.565,-2.2954;1.744,-1.6859,.1285;2.2418,-1.121,-.4852;-1.5749,-1.0119,2.2254;-1.9173,-1.6121,2.8981;.906,.1471,2.3665;1.2024,.483,3.2205;.0173,-.2593,2.4976;-.8576,-1.9597,-.2375;-1.1491,-2.7456,-.7136;.1346,-1.9944,-.1725;-1.1614,.6666,-.9668;-1.9559,.9651,-.4584;-1.1475,-.3126,-.8605;1.9121,-1.3441,1.0167; Optimization basicity/ CONF14 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/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 22 8 11 26 10 12 19 25 14 16 24 28 18 21 20 21 23 24 27 26 27 0.9623 0.9703 1.7106 1.0079 1.6152 0.9642 0.9839 1.7958 0.962 0.9715 1.7131 1.0098 1.0592 1.5973 1.4376 0.9904 0.9713 1.6661 0.9665 0.9644 1.782 0.9643 0.986 0.964 0.995 1.7846 0.9893 0.985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 17 8 8 11 4 4 10 4 4 5 16 16 24 6 6 18 10 10 20 6 6 6 23 23 24 12 12 26 7 22 1 1 1 4 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 14 14 13 22 11 26 26 10 12 12 5 14 14 24 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 107.9716 130.238 117.8541 162.9521 158.4173 108.4435 134.5182 111.5786 109.9028 106.5898 107.8546 122.8829 102.4054 107.9705 119.2461 106.6057 113.5483 106.9624 103.8938 118.266 119.8131 111.1122 107.6331 122.8423 106.0651 92.9134 107.7772 122.0676 102.5364 105.898 109.0127 104.8203 155.1469 163.2096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 1 17 15 9 9 1 17 15 10 12 14 21 24 10 12 14 21 24 19 25 13 19 22 19 25 13 19 22 7 1 6 1 1 7 1 6 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7118 161.8745 163.7285 177.0703 170.6797 175.849 188.8662 182.3619 194.1032 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 3 3 13 13 9 9 22 22 17 17 17 8 8 11 4 4 12 12 4 4 10 10 16 16 16 28 28 28 6 6 18 18 6 23 24 12 27 12 26 1 1 1 1 4 4 4 4 6 6 6 6 6 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 22 22 22 25 25 25 25 13 13 13 13 9 9 13 13 17 17 22 22 22 11 26 26 19 19 19 19 25 25 25 25 22 22 22 22 22 22 19 19 19 19 27 27 27 26 26 27 27 4 5 4 5 10 12 5 14 18 21 23 24 27 26 25 25 20 21 20 21 26 27 26 27 6 23 27 6 23 27 10 20 10 20 25 25 25 7 7 22 22 138.7311 9.5785 -14.5956 -143.7482 97.3402 -19.2819 167.9232 46.6995 -164.3604 -38.5239 -173.5649 62.0983 -41.8372 157.9262 -175.4169 -25.4154 104.1502 -128.3334 -143.1517 -15.6353 -176.0547 71.6553 67.2288 -45.0612 -127.6438 97.4635 -33.5199 -5.0538 -139.9464 89.0701 66.8828 -158.8976 -176.0057 -41.7861 49.7903 -177.9348 -57.3774 -54.6592 60.5389 26.1535 -86.8553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00076 0.00080 0.00095 0.00104 0.00158 0.00162 0.00229 0.00312 0.00553 0.00621 0.00730 0.00782 0.00855 0.00878 0.00997 0.01023 0.01288 0.01313 0.01361 0.01419 0.01468 0.01570 0.01728 0.01772 0.01835 0.01923 0.02035 0.02105 0.02317 0.02400 0.02523 0.02651 0.02876 0.02913 0.03047 0.03263 0.03753 0.04012 0.04138 0.04498 0.05146 0.05491 0.06059 0.06753 0.07095 0.07390 0.07798 0.07941 0.08581 0.10478 0.10870 0.12714 0.13854 0.19677 0.26949 0.29904 0.33864 0.38014 0.39093 0.43572 0.44140 0.44518 0.44879 0.45689 0.47748 0.48958 0.49552 0.50221 0.51991 0.53174 0.53275 0.53305 0.53377 0.54039 0.54144 0.59942 0.73421 Angle between quadratic step and forces= 76.01 degrees. 1 2 3 0.00164158 0.00001681 0.00000000 0.00001027 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.81848 1.83356 3.23256 1.90460 3.05224 1.82213 1.85932 3.39355 1.81792 1.83588 3.23737 1.90820 2.00166 3.01850 2.71673 1.87159 1.83545 3.14851 1.82639 1.82245 3.36745 1.82227 1.86332 1.82171 1.88033 3.37248 1.86956 1.86146 1.88446 2.27308 2.05694 2.84405 2.76490 1.89270 2.34778 1.94741 1.91817 1.86034 1.88242 2.14471 1.78731 1.88444 2.08124 1.86062 1.98179 1.86685 1.81329 2.06413 2.09113 1.93927 1.87855 2.14400 1.85118 1.62164 1.88107 2.13048 1.78960 1.84827 1.90263 1.82946 2.70782 2.84854 3.06850 3.10166 2.82524 2.85760 3.09046 2.97892 3.06914 3.29634 3.18282 3.38774 2.42132 0.16718 -0.25474 -2.50888 1.69891 -0.33653 2.93081 0.81506 -2.86863 -0.67237 -3.02928 1.08382 -0.73020 2.75633 -3.06160 -0.44358 1.81776 -2.23984 -2.49847 -0.27289 -3.07273 1.25062 1.17336 -0.78647 -2.22780 1.70106 -0.58503 -0.08821 -2.44253 1.55457 1.16732 -2.77329 -3.07188 -0.72930 0.86901 -3.10555 -1.00143 -0.95398 1.05660 0.45646 -1.51591 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00002 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 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00104 -0.00033 0.00168 -0.00004 -0.00010 0.00192 -0.00004 -0.00010 0.00033 0.00043 -0.00016 -0.00222 0.00031 0.00005 -0.00001 -0.00046 -0.00006 0.00001 0.00096 -0.00000 -0.00007 -0.00002 -0.00000 -0.00206 -0.00005 0.00010 0.00027 -0.00062 0.00089 0.00067 -0.00050 0.00024 0.00055 0.00125 -0.00010 -0.00003 -0.00020 0.00063 -0.00075 0.00007 0.00015 0.00004 0.00130 -0.00017 -0.00075 0.00026 -0.00041 -0.00040 -0.00002 0.00107 0.00002 -0.00169 0.00003 -0.00104 0.00179 0.00066 -0.00004 -0.00005 -0.00195 0.00116 0.00033 0.00023 0.00005 0.00056 -0.00007 0.00089 -0.00010 -0.00041 -0.00072 -0.00081 0.00241 0.00205 0.00022 -0.00013 0.00068 0.00099 -0.00220 -0.00203 -0.00058 -0.00077 0.00182 0.00091 -0.00044 0.00397 0.00198 0.00737 0.00182 0.00083 0.00193 0.00094 0.00211 0.00191 0.00235 0.00215 -0.00044 -0.00200 -0.00177 0.00115 -0.00042 -0.00018 -0.00011 -0.00146 -0.00059 -0.00195 0.01491 0.01417 0.01509 -0.00661 -0.00639 -0.01461 -0.01532 -0.00004 -0.00001 -0.00104 -0.00033 0.00168 -0.00004 -0.00010 0.00192 -0.00004 -0.00010 0.00033 0.00043 -0.00016 -0.00221 0.00031 0.00005 -0.00001 -0.00046 -0.00006 0.00001 0.00096 -0.00000 -0.00007 -0.00002 -0.00000 -0.00206 -0.00005 0.00010 0.00027 -0.00062 0.00089 0.00067 -0.00050 0.00024 0.00054 0.00125 -0.00010 -0.00003 -0.00020 0.00063 -0.00075 0.00007 0.00015 0.00004 0.00130 -0.00017 -0.00074 0.00027 -0.00042 -0.00040 -0.00002 0.00107 0.00002 -0.00169 0.00003 -0.00104 0.00178 0.00066 -0.00005 -0.00005 -0.00195 0.00115 0.00033 0.00023 0.00005 0.00056 -0.00007 0.00089 -0.00011 -0.00041 -0.00073 -0.00081 0.00241 0.00205 0.00022 -0.00013 0.00068 0.00099 -0.00220 -0.00203 -0.00058 -0.00076 0.00182 0.00091 -0.00044 0.00397 0.00198 0.00737 0.00182 0.00083 0.00192 0.00094 0.00211 0.00191 0.00235 0.00215 -0.00044 -0.00200 -0.00177 0.00115 -0.00041 -0.00019 -0.00011 -0.00146 -0.00059 -0.00195 0.01491 0.01417 0.01509 -0.00661 -0.00640 -0.01461 -0.01532 1.81844 1.83355 3.23152 1.90427 3.05392 1.82209 1.85922 3.39547 1.81789 1.83578 3.23770 1.90864 2.00150 3.01628 2.71704 1.87164 1.83545 3.14804 1.82633 1.82245 3.36841 1.82227 1.86325 1.82169 1.88033 3.37042 1.86952 1.86156 1.88473 2.27246 2.05783 2.84472 2.76441 1.89294 2.34833 1.94867 1.91807 1.86031 1.88222 2.14534 1.78656 1.88451 2.08139 1.86066 1.98309 1.86668 1.81255 2.06440 2.09072 1.93888 1.87853 2.14507 1.85121 1.61995 1.88110 2.12944 1.79138 1.84893 1.90258 1.82941 2.70587 2.84969 3.06883 3.10189 2.82529 2.85816 3.09039 2.97981 3.06904 3.29593 3.18209 3.38693 2.42372 0.16923 -0.25452 -2.50901 1.69959 -0.33554 2.92862 0.81303 -2.86921 -0.67313 -3.02746 1.08473 -0.73064 2.76030 -3.05962 -0.43621 1.81958 -2.23901 -2.49654 -0.27195 -3.07062 1.25253 1.17572 -0.78432 -2.22824 1.69906 -0.58681 -0.08706 -2.44294 1.55438 1.16722 -2.77475 -3.07247 -0.73125 0.88391 -3.09138 -0.98634 -0.96059 1.05021 0.44186 -1.53123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.005319 0.001644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.998289e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 633.0775150187 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) -0.0275711002 0.000000 0.962297 0.000000 0.970276 1.563210 0.000000 3.131856 4.014306 3.121290 0.000000 3.247737 3.851372 3.854854 2.286838 0.000000 5.479080 6.317550 4.934642 4.556775 6.290539 0.000000 5.444520 6.115160 4.564674 4.742674 6.889384 3.110537 0.000000 6.199750 6.795278 5.278907 5.636371 7.785941 3.864620 0.962004 0.000000 3.580998 4.466512 3.290360 1.007872 3.291652 4.055937 3.870040 4.743606 0.000000 4.371882 5.300150 4.075258 1.651781 3.794789 3.564640 3.842868 4.736165 1.009778 0.000000 5.835272 6.582186 5.024050 4.864909 7.016491 2.397733 0.971507 1.568640 4.005128 3.739620 0.000000 3.064121 3.938410 2.549573 1.657528 3.752244 3.543666 3.147699 4.036711 1.059233 1.672575 3.387367 0.000000 2.662291 3.432238 3.137910 1.615175 0.964229 5.365147 6.013373 6.923745 2.595635 3.102648 6.119502 2.914701 0.000000 1.710599 2.445161 2.327773 2.068089 1.581109 5.449492 5.881384 6.752894 2.902330 3.579606 6.095888 2.894849 0.990402 0.000000 4.247188 5.133719 4.348670 3.033607 3.607303 3.442060 5.525414 6.476028 3.377775 3.065535 5.184994 3.433962 2.888466 3.314385 0.000000 3.672191 4.536383 3.938630 2.500367 2.657000 4.168160 5.822690 6.782176 3.105159 3.031228 5.626282 3.270368 1.988662 2.490816 0.971280 0.000000 6.068568 6.931806 5.476639 4.737324 6.662471 0.983909 2.858799 3.544017 4.085046 3.462392 1.983042 3.705191 5.769955 5.946390 3.983339 4.682541 0.000000 6.962590 7.815585 6.380327 5.644492 7.509342 1.565822 3.537210 4.060982 5.011257 4.323936 2.586215 4.667795 6.628957 6.832266 4.591509 5.383841 0.964397 0.000000 5.633804 6.590873 5.333922 3.074004 4.889286 3.052869 4.207777 5.058636 2.597308 1.597319 3.731132 3.012813 4.217825 4.795970 3.011854 3.394801 2.741938 3.368809 0.000000 6.493103 7.444708 6.201586 3.726234 5.469432 3.797518 4.759841 5.525843 3.234065 2.238952 4.252930 3.790195 4.906525 5.567132 3.815517 4.169548 3.307309 3.771774 0.964306 0.000000 5.819636 6.762787 5.398324 3.655667 5.568728 2.232834 3.615095 4.430887 3.057798 2.158308 2.982064 3.157096 4.797834 5.233859 3.260292 3.819375 1.781979 2.394407 0.986027 1.574226 0.000000 4.177556 4.953826 3.797588 4.102237 5.353471 1.795788 3.921992 4.747026 3.947249 3.782380 3.582681 3.294411 4.416528 4.301168 2.641539 3.220404 2.734767 3.328046 3.785552 4.708343 3.337295 0.000000 4.511730 5.171438 4.193679 4.917925 5.924585 2.455988 4.597197 5.337540 4.844535 4.727751 4.272428 4.150923 5.017995 4.803739 3.194127 3.766892 3.438780 3.862580 4.698830 5.606330 4.225392 0.964008 0.000000 4.033625 4.871734 3.853825 3.624018 4.646124 2.281201 4.531269 5.425072 3.655946 3.437127 4.180293 3.227967 3.753830 3.789269 1.666118 2.302299 3.104504 3.712844 3.409984 4.334759 3.186471 0.995026 1.582756 0.000000 2.826751 3.570537 2.011474 2.917396 4.642440 3.253473 2.643750 3.464893 2.495002 2.956386 3.019993 1.437631 3.741543 3.386034 3.895551 3.874131 3.630161 4.549825 3.956630 4.811890 3.774678 2.742486 3.421589 3.064564 0.000000 3.740607 4.405866 2.853333 3.599480 5.519803 3.164322 1.713140 2.484212 2.946625 3.266626 2.258955 1.955699 4.632895 4.336107 4.589332 4.687544 3.355061 4.231976 4.103689 4.872566 3.759083 3.131961 3.805956 3.634684 0.989330 0.000000 3.044247 3.815632 2.376392 3.244037 4.796941 2.595297 2.926970 3.776397 2.943586 3.174253 3.035040 1.989917 3.844205 3.526037 3.350428 3.504547 3.192872 4.050712 3.852581 4.775966 3.554771 1.784638 2.437425 2.223938 0.985041 1.564489 0.000000 4.878155 5.805815 4.899949 3.009158 3.872313 3.389338 5.444356 6.387709 3.208951 2.644775 5.022141 3.473815 3.219216 3.823133 0.966482 1.553711 3.705524 4.275095 2.248983 2.949325 2.638199 3.102240 3.785465 2.235333 4.174127 4.740253 3.734904 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8158,1.7182,.4682;-3.4517,2.4116,.6707;-1.956,2.1381,.3078;-1.5295,-.4336,-1.4089;-3.6734,-1.0784,-.9429;2.1911,-.3755,1.2213;2.4818,2.0103,-.7533;3.1441,2.6823,-.9415;-.6187,-.1072,-1.6914;.058,-.8505,-1.5949;2.9327,1.2238,-.404;-.3515,.6648,-1.0171;-2.8607,-.7422,-.5479;-3.0601,.1387,-.1414;-.8462,-1.9906,1.1033;-1.7004,-1.7731,.6954;2.8138,-.5477,.4792;3.6135,-.9245,.8647;1.1317,-1.9533,-1.1678;1.5249,-2.5244,-1.838;1.8675,-1.5507,-.6494;.6377,-.0208,2.0496;.5775,.1526,2.9959;.0342,-.784,1.8415;-.0324,1.6497,-.0197;.8312,2.0454,-.2962;.1607,1.1934,.8317;-.3435,-2.487,.4437; 0.9283886 0.6172128 0.5284078 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661385912504 -688.661385913 1 6.864397295294e+02 -2.881232915123e+03 8.730818557625e+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. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. 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= 3.70D+01 1.26D+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= 1.33D+00 1.47D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 1.18D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.50D-05 6.48D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.09D-08 1.41D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.04D-11 3.42D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.29D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.765 0.459 75.281 0.105 2.460 69.423 94.139 0.277 88.746 0.188 3.619 84.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4431.300S Tue Aug 1 12:27:53 2023 -19.32558 -19.29179 -19.28764 -19.28506 -19.27941 -19.27859 -19.26760 -19.26263 -19.26158 -1.23308 -1.18305 -1.17759 -1.17589 -1.16684 -1.16386 -1.15301 -1.14795 -1.14505 -0.73777 -0.72269 -0.70922 -0.70145 -0.69897 -0.69431 -0.68754 -0.67777 -0.67581 -0.67327 -0.60312 -0.58808 -0.57163 -0.55722 -0.55177 -0.54301 -0.53108 -0.52447 -0.51542 -0.49318 -0.48761 -0.48443 -0.48177 -0.47732 -0.46072 -0.45772 -0.45604 -0.13875 -0.10922 -0.09833 -0.08461 -0.07606 -0.07062 -0.04835 -0.04016 -0.02311 -0.01947 -0.01249 -0.00065 0.00319 0.00865 0.01209 0.01739 0.02177 0.03080 0.03607 0.04002 0.04752 0.06098 0.06422 0.06738 0.07200 0.08219 0.08952 0.09737 0.09831 0.10524 0.10893 0.11451 0.11696 0.12141 0.12567 0.13211 0.13468 0.13560 0.14270 0.14806 0.15201 0.15501 0.16394 0.17839 0.18754 0.20505 0.22462 0.23073 0.26459 0.27904 0.30329 0.31429 0.32020 0.34168 0.36051 0.37487 0.37887 0.39361 0.39748 0.39930 0.40764 0.41923 0.42501 0.43145 0.43680 0.45662 0.46202 0.47089 0.47742 0.48559 0.50945 0.51933 0.53484 0.53865 0.74634 0.76573 0.77927 0.78816 0.79045 0.81945 0.82808 0.85356 0.85366 0.86477 0.86801 0.87718 0.88841 0.89603 0.90880 0.91060 0.91428 0.92650 0.92861 0.93187 0.94490 0.95583 0.96253 0.96958 0.98330 1.01039 1.04474 1.04709 1.09061 1.11538 1.12031 1.12842 1.13076 1.15027 1.15585 1.17213 1.17992 1.19949 1.22109 1.22450 1.24563 1.25721 1.26606 1.29498 1.29844 1.32664 1.33672 1.34187 1.35322 1.36232 1.37644 1.40760 1.42297 1.43699 1.44407 1.45839 1.46605 1.47840 1.48290 1.51482 1.52359 1.53227 1.54844 1.56722 1.58317 1.59982 1.65097 1.66043 1.68449 1.69155 1.71193 1.73073 1.76893 1.87339 1.88307 1.88724 1.89355 1.90178 1.90974 1.94065 2.00078 2.05710 2.07470 2.08403 2.09457 2.12868 2.15321 2.16517 2.18831 2.19541 2.20426 2.24753 2.28564 2.32331 2.32735 2.36001 2.39705 2.40816 2.41204 2.43638 2.48551 2.50404 2.51223 2.54789 2.56580 2.57922 2.61277 2.64720 2.67738 2.71099 2.71741 2.74397 2.92404 2.93367 2.93886 2.95498 2.97055 2.97326 2.98339 2.98826 3.00889 3.01111 3.01392 3.02053 3.04531 3.05511 3.06255 3.09238 3.12832 3.14265 3.14512 3.15269 3.15751 3.18274 3.18901 3.20750 3.22501 3.23567 3.39545 3.53782 3.55296 3.56306 3.57721 3.58062 3.59097 3.60625 3.61843 3.69255 3.70803 3.73432 3.75042 3.75692 3.76787 3.77219 3.78045 3.80322 3.86904 4.81385 4.82272 4.83147 4.84051 4.86060 4.88294 4.89696 4.90584 5.01768 5.21703 5.23234 5.23889 5.24662 5.28785 5.29859 5.32900 5.33869 5.48871 5.49648 5.50277 5.50767 5.51959 5.52862 5.53487 5.53713 5.55611 5.63669 49.72330 49.73852 49.74928 49.75456 49.76016 49.77977 49.79362 49.80161 49.82410 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 -0.662747 0.345896 0.348478 0.407495 0.350072 0.357236 -0.659966 0.342972 -0.517386 0.425744 0.338094 0.455399 -0.733194 0.407780 -0.548116 0.334406 -0.660408 0.326873 -0.708085 0.341324 0.377539 -0.746004 0.335787 0.399219 -0.756704 0.431701 0.385216 0.281378 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 0.031626 0.021100 0.771252 0.024658 0.067668 0.023702 0.010778 -0.010997 0.060213 1.00000 4.72305195e-01 -1.19349089e-01 -1.58835494e-02 8.27654437e+01 4.59422600e-01 7.52808621e+01 1.04961143e-01 2.46008805e+00 6.94226552e+01 -2.4240 -0.0004 0.0010 0.0010 2.6171 5.1051 42.7159 51.0644 62.3438 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 42.7154 51.0643 62.3435 71.5525 82.8725 93.9850 96.9921 103.1271 114.8251 142.9615 154.7915 173.9762 192.1079 206.3827 209.4593 231.8071 242.0894 254.3100 279.4656 294.6151 311.7018 318.8623 341.9590 362.5672 385.0485 392.3430 414.6514 433.3698 441.3471 461.1149 485.4376 502.2268 507.2067 545.7923 564.0643 577.1628 629.8797 647.3121 709.7936 739.5301 784.3154 814.7852 857.9159 878.6379 914.1374 1013.1412 1032.6680 1059.2771 1393.0413 1620.1930 1621.7867 1637.6323 1651.2979 1660.9904 1668.5898 1670.8780 1715.1271 1766.4560 1820.5996 2190.8847 2960.4872 3067.9315 3231.8885 3355.3606 3377.5478 3402.3491 3443.9408 3497.9745 3687.3335 3692.4063 3712.9981 3814.0568 3848.3720 3851.1859 3852.1298 3854.3537 3888.0181 3889.8997 5.5268 5.9521 5.3103 5.2956 4.5030 5.5676 5.7525 5.5495 6.1862 5.5273 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SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.523,.6007,-3.2359;.4014,.7694,-4.1755;-.3118,.8034,-2.7848;1.6272,1.3008,-.39;3.4056,.8933,-1.7687;-1.449,-1.5412,1.4056;-2.9221,1.1591,.9429;-3.8011,1.5113,1.1127;.8526,1.5714,.1952;.9176,1.1056,1.0888;-2.732,.4746,1.6056;-.0255,1.2275,-.2871;2.5406,.5633,-1.4993;1.9514,.565,-2.2954;1.744,-1.6859,.1285;2.2418,-1.121,-.4852;-1.5749,-1.0119,2.2254;-1.9173,-1.6121,2.8981;.906,.1471,2.3665;1.2024,.483,3.2205;.0173,-.2593,2.4976;-.8576,-1.9597,-.2375;-1.1491,-2.7456,-.7136;.1346,-1.9944,-.1725;-1.1614,.6666,-.9668;-1.9559,.9651,-.4584;-1.1475,-.3126,-.8605;1.9121,-1.3441,1.0167; 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/ CONF14 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 45 633.0775150187 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) -0.0275711002 0.000000 0.962297 0.000000 0.970276 1.563210 0.000000 3.131856 4.014306 3.121290 0.000000 3.247737 3.851372 3.854854 2.286838 0.000000 5.479080 6.317550 4.934642 4.556775 6.290539 0.000000 5.444520 6.115160 4.564674 4.742674 6.889384 3.110537 0.000000 6.199750 6.795278 5.278907 5.636371 7.785941 3.864620 0.962004 0.000000 3.580998 4.466512 3.290360 1.007872 3.291652 4.055937 3.870040 4.743606 0.000000 4.371882 5.300150 4.075258 1.651781 3.794789 3.564640 3.842868 4.736165 1.009778 0.000000 5.835272 6.582186 5.024050 4.864909 7.016491 2.397733 0.971507 1.568640 4.005128 3.739620 0.000000 3.064121 3.938410 2.549573 1.657528 3.752244 3.543666 3.147699 4.036711 1.059233 1.672575 3.387367 0.000000 2.662291 3.432238 3.137910 1.615175 0.964229 5.365147 6.013373 6.923745 2.595635 3.102648 6.119502 2.914701 0.000000 1.710599 2.445161 2.327773 2.068089 1.581109 5.449492 5.881384 6.752894 2.902330 3.579606 6.095888 2.894849 0.990402 0.000000 4.247188 5.133719 4.348670 3.033607 3.607303 3.442060 5.525414 6.476028 3.377775 3.065535 5.184994 3.433962 2.888466 3.314385 0.000000 3.672191 4.536383 3.938630 2.500367 2.657000 4.168160 5.822690 6.782176 3.105159 3.031228 5.626282 3.270368 1.988662 2.490816 0.971280 0.000000 6.068568 6.931806 5.476639 4.737324 6.662471 0.983909 2.858799 3.544017 4.085046 3.462392 1.983042 3.705191 5.769955 5.946390 3.983339 4.682541 0.000000 6.962590 7.815585 6.380327 5.644492 7.509342 1.565822 3.537210 4.060982 5.011257 4.323936 2.586215 4.667795 6.628957 6.832266 4.591509 5.383841 0.964397 0.000000 5.633804 6.590873 5.333922 3.074004 4.889286 3.052869 4.207777 5.058636 2.597308 1.597319 3.731132 3.012813 4.217825 4.795970 3.011854 3.394801 2.741938 3.368809 0.000000 6.493103 7.444708 6.201586 3.726234 5.469432 3.797518 4.759841 5.525843 3.234065 2.238952 4.252930 3.790195 4.906525 5.567132 3.815517 4.169548 3.307309 3.771774 0.964306 0.000000 5.819636 6.762787 5.398324 3.655667 5.568728 2.232834 3.615095 4.430887 3.057798 2.158308 2.982064 3.157096 4.797834 5.233859 3.260292 3.819375 1.781979 2.394407 0.986027 1.574226 0.000000 4.177556 4.953826 3.797588 4.102237 5.353471 1.795788 3.921992 4.747026 3.947249 3.782380 3.582681 3.294411 4.416528 4.301168 2.641539 3.220404 2.734767 3.328046 3.785552 4.708343 3.337295 0.000000 4.511730 5.171438 4.193679 4.917925 5.924585 2.455988 4.597197 5.337540 4.844535 4.727751 4.272428 4.150923 5.017995 4.803739 3.194127 3.766892 3.438780 3.862580 4.698830 5.606330 4.225392 0.964008 0.000000 4.033625 4.871734 3.853825 3.624018 4.646124 2.281201 4.531269 5.425072 3.655946 3.437127 4.180293 3.227967 3.753830 3.789269 1.666118 2.302299 3.104504 3.712844 3.409984 4.334759 3.186471 0.995026 1.582756 0.000000 2.826751 3.570537 2.011474 2.917396 4.642440 3.253473 2.643750 3.464893 2.495002 2.956386 3.019993 1.437631 3.741543 3.386034 3.895551 3.874131 3.630161 4.549825 3.956630 4.811890 3.774678 2.742486 3.421589 3.064564 0.000000 3.740607 4.405866 2.853333 3.599480 5.519803 3.164322 1.713140 2.484212 2.946625 3.266626 2.258955 1.955699 4.632895 4.336107 4.589332 4.687544 3.355061 4.231976 4.103689 4.872566 3.759083 3.131961 3.805956 3.634684 0.989330 0.000000 3.044247 3.815632 2.376392 3.244037 4.796941 2.595297 2.926970 3.776397 2.943586 3.174253 3.035040 1.989917 3.844205 3.526037 3.350428 3.504547 3.192872 4.050712 3.852581 4.775966 3.554771 1.784638 2.437425 2.223938 0.985041 1.564489 0.000000 4.878155 5.805815 4.899949 3.009158 3.872313 3.389338 5.444356 6.387709 3.208951 2.644775 5.022141 3.473815 3.219216 3.823133 0.966482 1.553711 3.705524 4.275095 2.248983 2.949325 2.638199 3.102240 3.785465 2.235333 4.174127 4.740253 3.734904 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8158,1.7182,.4682;-3.4517,2.4116,.6707;-1.956,2.1381,.3078;-1.5295,-.4336,-1.4089;-3.6734,-1.0784,-.9429;2.1911,-.3755,1.2213;2.4818,2.0103,-.7533;3.1441,2.6823,-.9415;-.6187,-.1072,-1.6914;.058,-.8505,-1.5949;2.9327,1.2238,-.404;-.3515,.6648,-1.0171;-2.8607,-.7422,-.5479;-3.0601,.1387,-.1414;-.8462,-1.9906,1.1033;-1.7004,-1.7731,.6954;2.8138,-.5477,.4792;3.6135,-.9245,.8647;1.1317,-1.9533,-1.1678;1.5249,-2.5244,-1.838;1.8675,-1.5507,-.6494;.6377,-.0208,2.0496;.5775,.1526,2.9959;.0342,-.784,1.8415;-.0324,1.6497,-.0197;.8312,2.0454,-.2962;.1607,1.1934,.8317;-.3435,-2.487,.4437; 0.9283886 0.6172128 0.5284078 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661385912494 -688.661385912 1 6.864397302573e+02 -2.881232915629e+03 8.730818555411e+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. PT56.400S Tue Aug 1 12:28:00 2023 -19.32558 -19.29179 -19.28764 -19.28506 -19.27941 -19.27859 -19.26760 -19.26263 -19.26158 -1.23308 -1.18305 -1.17759 -1.17589 -1.16684 -1.16386 -1.15301 -1.14795 -1.14505 -0.73777 -0.72269 -0.70922 -0.70145 -0.69897 -0.69431 -0.68754 -0.67777 -0.67581 -0.67327 -0.60312 -0.58808 -0.57163 -0.55722 -0.55177 -0.54301 -0.53108 -0.52447 -0.51542 -0.49318 -0.48761 -0.48443 -0.48177 -0.47732 -0.46072 -0.45772 -0.45604 -0.13875 -0.10922 -0.09833 -0.08461 -0.07606 -0.07062 -0.04835 -0.04016 -0.02311 -0.01947 -0.01249 -0.00065 0.00319 0.00865 0.01209 0.01739 0.02177 0.03080 0.03607 0.04002 0.04752 0.06098 0.06422 0.06738 0.07200 0.08219 0.08952 0.09737 0.09831 0.10524 0.10893 0.11451 0.11696 0.12141 0.12567 0.13211 0.13468 0.13560 0.14270 0.14806 0.15201 0.15501 0.16394 0.17839 0.18754 0.20505 0.22462 0.23073 0.26459 0.27904 0.30329 0.31429 0.32020 0.34168 0.36051 0.37487 0.37887 0.39361 0.39748 0.39930 0.40764 0.41923 0.42501 0.43145 0.43680 0.45662 0.46202 0.47089 0.47742 0.48559 0.50945 0.51933 0.53484 0.53865 0.74634 0.76573 0.77927 0.78816 0.79045 0.81945 0.82808 0.85356 0.85366 0.86477 0.86801 0.87718 0.88841 0.89603 0.90880 0.91060 0.91428 0.92650 0.92861 0.93187 0.94490 0.95583 0.96253 0.96958 0.98330 1.01039 1.04474 1.04709 1.09061 1.11538 1.12031 1.12842 1.13076 1.15027 1.15585 1.17213 1.17992 1.19949 1.22109 1.22450 1.24563 1.25721 1.26606 1.29498 1.29844 1.32664 1.33672 1.34187 1.35322 1.36232 1.37644 1.40760 1.42297 1.43699 1.44407 1.45839 1.46605 1.47840 1.48290 1.51482 1.52359 1.53227 1.54844 1.56722 1.58317 1.59982 1.65097 1.66043 1.68449 1.69155 1.71193 1.73073 1.76893 1.87339 1.88307 1.88724 1.89355 1.90178 1.90974 1.94065 2.00078 2.05710 2.07470 2.08403 2.09457 2.12868 2.15321 2.16517 2.18831 2.19541 2.20426 2.24753 2.28564 2.32331 2.32735 2.36001 2.39705 2.40816 2.41204 2.43638 2.48551 2.50404 2.51223 2.54789 2.56580 2.57922 2.61277 2.64720 2.67738 2.71099 2.71741 2.74397 2.92404 2.93367 2.93886 2.95498 2.97055 2.97326 2.98339 2.98826 3.00889 3.01111 3.01392 3.02053 3.04531 3.05511 3.06255 3.09238 3.12832 3.14265 3.14512 3.15269 3.15751 3.18274 3.18901 3.20750 3.22501 3.23567 3.39545 3.53782 3.55296 3.56306 3.57721 3.58062 3.59097 3.60625 3.61843 3.69255 3.70803 3.73432 3.75042 3.75692 3.76787 3.77219 3.78045 3.80322 3.86904 4.81385 4.82272 4.83147 4.84051 4.86060 4.88294 4.89696 4.90584 5.01768 5.21703 5.23234 5.23889 5.24662 5.28785 5.29859 5.32900 5.33869 5.48871 5.49648 5.50277 5.50767 5.51959 5.52862 5.53487 5.53713 5.55611 5.63669 49.72330 49.73852 49.74928 49.75456 49.76016 49.77977 49.79362 49.80161 49.82410 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 -0.662748 0.345896 0.348478 0.407495 0.350072 0.357236 -0.659966 0.342972 -0.517386 0.425744 0.338094 0.455399 -0.733194 0.407780 -0.548116 0.334406 -0.660408 0.326873 -0.708085 0.341324 0.377539 -0.746004 0.335787 0.399219 -0.756704 0.431701 0.385216 0.281378 1.00000 1.2005 -0.3034 -0.0404 1.2389 -11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618 20.7668 -5.9501 -14.8167 -4.0989 3.7974 8.3618 -3.3659 19.9753 26.7505 9.0850 15.6913 -8.9828 14.3458 -8.8552 -22.1515 -15.1411 -672.5765 -634.1151 -385.8371 -9.9979 52.2131 -34.3216 49.8253 19.6701 47.7062 -148.0224 -270.6453 -189.0091 19.6418 -50.2609 -17.3854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF14 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6613859 RMSD=1.758e-09 Dipole=-0.2231153,-0.0921346,0.4234379 Quadrupole=3.8172348,-13.0769442,9.2597094,6.1688135,-7.213044,-4.4512233 PG=C01 [X(H19O9)] 0 0.5230155168 0.6006978293 -3.2358895626 0 0.4014369262 0.7693872307 -4.175452387 0 -0.3117856303 0.8034398453 -2.7848487256 0 1.627226376 1.3007574129 -0.3899882027 0 3.40564183 0.8932978448 -1.7686990488 0 -1.4490282271 -1.5411785767 1.4056322454 0 -2.9220932699 1.1590791049 0.942894112 0 -3.8010639321 1.5112624717 1.1126862966 0 0.8525879152 1.5714000781 0.1952418347 0 0.9176318459 1.1055522374 1.0887781578 0 -2.7319650858 0.4745666352 1.6055553992 0 -0.0254857866 1.2275042334 -0.2871444976 0 2.5406212151 0.5632777107 -1.4993236173 0 1.9514288127 0.5650451125 -2.2954046634 0 1.7440459717 -1.6859312111 0.1284855933 0 2.2417630337 -1.121043613 -0.4851625817 0 -1.574913072 -1.0118577157 2.2254181068 0 -1.9173422044 -1.6121143931 2.8980957356 0 0.9060304189 0.1471179604 2.3665485459 0 1.2024084967 0.4829967053 3.2204991284 0 0.0172839014 -0.2593392427 2.4975856115 0 -0.857649344 -1.9596863388 -0.2375281281 0 -1.1491104161 -2.7456236656 -0.7136217578 0 0.1346394717 -1.9944484737 -0.1724750301 0 -1.1613839269 0.6665666641 -0.9667523868 0 -1.9559129719 0.9650699212 -0.4584283916 0 -1.1475493126 -0.3126287549 -0.8604972603 0 1.9121465857 -1.3440564713 1.0167146114 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:.523,.6007,-3.2359;.4014,.7694,-4.1755;-.3118,.8034,-2.7848;1.6272,1.3008,-.39;3.4056,.8933,-1.7687;-1.449,-1.5412,1.4056;-2.9221,1.1591,.9429;-3.8011,1.5113,1.1127;.8526,1.5714,.1952;.9176,1.1056,1.0888;-2.732,.4746,1.6056;-.0255,1.2275,-.2871;2.5406,.5633,-1.4993;1.9514,.565,-2.2954;1.744,-1.6859,.1285;2.2418,-1.121,-.4852;-1.5749,-1.0119,2.2254;-1.9173,-1.6121,2.8981;.906,.1471,2.3665;1.2024,.483,3.2205;.0173,-.2593,2.4976;-.8576,-1.9597,-.2375;-1.1491,-2.7456,-.7136;.1346,-1.9944,-.1725;-1.1614,.6666,-.9668;-1.9559,.9651,-.4584;-1.1475,-.3126,-.8605;1.9121,-1.3441,1.0167; 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/ CONF14 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 45 633.0775150187 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) -0.0275711002 0.000000 0.962297 0.000000 0.970276 1.563210 0.000000 3.131856 4.014306 3.121290 0.000000 3.247737 3.851372 3.854854 2.286838 0.000000 5.479080 6.317550 4.934642 4.556775 6.290539 0.000000 5.444520 6.115160 4.564674 4.742674 6.889384 3.110537 0.000000 6.199750 6.795278 5.278907 5.636371 7.785941 3.864620 0.962004 0.000000 3.580998 4.466512 3.290360 1.007872 3.291652 4.055937 3.870040 4.743606 0.000000 4.371882 5.300150 4.075258 1.651781 3.794789 3.564640 3.842868 4.736165 1.009778 0.000000 5.835272 6.582186 5.024050 4.864909 7.016491 2.397733 0.971507 1.568640 4.005128 3.739620 0.000000 3.064121 3.938410 2.549573 1.657528 3.752244 3.543666 3.147699 4.036711 1.059233 1.672575 3.387367 0.000000 2.662291 3.432238 3.137910 1.615175 0.964229 5.365147 6.013373 6.923745 2.595635 3.102648 6.119502 2.914701 0.000000 1.710599 2.445161 2.327773 2.068089 1.581109 5.449492 5.881384 6.752894 2.902330 3.579606 6.095888 2.894849 0.990402 0.000000 4.247188 5.133719 4.348670 3.033607 3.607303 3.442060 5.525414 6.476028 3.377775 3.065535 5.184994 3.433962 2.888466 3.314385 0.000000 3.672191 4.536383 3.938630 2.500367 2.657000 4.168160 5.822690 6.782176 3.105159 3.031228 5.626282 3.270368 1.988662 2.490816 0.971280 0.000000 6.068568 6.931806 5.476639 4.737324 6.662471 0.983909 2.858799 3.544017 4.085046 3.462392 1.983042 3.705191 5.769955 5.946390 3.983339 4.682541 0.000000 6.962590 7.815585 6.380327 5.644492 7.509342 1.565822 3.537210 4.060982 5.011257 4.323936 2.586215 4.667795 6.628957 6.832266 4.591509 5.383841 0.964397 0.000000 5.633804 6.590873 5.333922 3.074004 4.889286 3.052869 4.207777 5.058636 2.597308 1.597319 3.731132 3.012813 4.217825 4.795970 3.011854 3.394801 2.741938 3.368809 0.000000 6.493103 7.444708 6.201586 3.726234 5.469432 3.797518 4.759841 5.525843 3.234065 2.238952 4.252930 3.790195 4.906525 5.567132 3.815517 4.169548 3.307309 3.771774 0.964306 0.000000 5.819636 6.762787 5.398324 3.655667 5.568728 2.232834 3.615095 4.430887 3.057798 2.158308 2.982064 3.157096 4.797834 5.233859 3.260292 3.819375 1.781979 2.394407 0.986027 1.574226 0.000000 4.177556 4.953826 3.797588 4.102237 5.353471 1.795788 3.921992 4.747026 3.947249 3.782380 3.582681 3.294411 4.416528 4.301168 2.641539 3.220404 2.734767 3.328046 3.785552 4.708343 3.337295 0.000000 4.511730 5.171438 4.193679 4.917925 5.924585 2.455988 4.597197 5.337540 4.844535 4.727751 4.272428 4.150923 5.017995 4.803739 3.194127 3.766892 3.438780 3.862580 4.698830 5.606330 4.225392 0.964008 0.000000 4.033625 4.871734 3.853825 3.624018 4.646124 2.281201 4.531269 5.425072 3.655946 3.437127 4.180293 3.227967 3.753830 3.789269 1.666118 2.302299 3.104504 3.712844 3.409984 4.334759 3.186471 0.995026 1.582756 0.000000 2.826751 3.570537 2.011474 2.917396 4.642440 3.253473 2.643750 3.464893 2.495002 2.956386 3.019993 1.437631 3.741543 3.386034 3.895551 3.874131 3.630161 4.549825 3.956630 4.811890 3.774678 2.742486 3.421589 3.064564 0.000000 3.740607 4.405866 2.853333 3.599480 5.519803 3.164322 1.713140 2.484212 2.946625 3.266626 2.258955 1.955699 4.632895 4.336107 4.589332 4.687544 3.355061 4.231976 4.103689 4.872566 3.759083 3.131961 3.805956 3.634684 0.989330 0.000000 3.044247 3.815632 2.376392 3.244037 4.796941 2.595297 2.926970 3.776397 2.943586 3.174253 3.035040 1.989917 3.844205 3.526037 3.350428 3.504547 3.192872 4.050712 3.852581 4.775966 3.554771 1.784638 2.437425 2.223938 0.985041 1.564489 0.000000 4.878155 5.805815 4.899949 3.009158 3.872313 3.389338 5.444356 6.387709 3.208951 2.644775 5.022141 3.473815 3.219216 3.823133 0.966482 1.553711 3.705524 4.275095 2.248983 2.949325 2.638199 3.102240 3.785465 2.235333 4.174127 4.740253 3.734904 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8158,1.7182,.4682;-3.4517,2.4116,.6707;-1.956,2.1381,.3078;-1.5295,-.4336,-1.4089;-3.6734,-1.0784,-.9429;2.1911,-.3755,1.2213;2.4818,2.0103,-.7533;3.1441,2.6823,-.9415;-.6187,-.1072,-1.6914;.058,-.8505,-1.5949;2.9327,1.2238,-.404;-.3515,.6648,-1.0171;-2.8607,-.7422,-.5479;-3.0601,.1387,-.1414;-.8462,-1.9906,1.1033;-1.7004,-1.7731,.6954;2.8138,-.5477,.4792;3.6135,-.9245,.8647;1.1317,-1.9533,-1.1678;1.5249,-2.5244,-1.838;1.8675,-1.5507,-.6494;.6377,-.0208,2.0496;.5775,.1526,2.9959;.0342,-.784,1.8415;-.0324,1.6497,-.0197;.8312,2.0454,-.2962;.1607,1.1934,.8317;-.3435,-2.487,.4437; 0.9283886 0.6172128 0.5284078 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= 1.78D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661385912494 -688.661385912 1 6.864397302573e+02 -2.881232915629e+03 8.730818555411e+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. PT1641.800S Tue Aug 1 12:31:54 2023 -19.32558 -19.29179 -19.28764 -19.28506 -19.27941 -19.27859 -19.26760 -19.26263 -19.26158 -1.23308 -1.18305 -1.17759 -1.17589 -1.16684 -1.16386 -1.15301 -1.14795 -1.14505 -0.73777 -0.72269 -0.70922 -0.70145 -0.69897 -0.69431 -0.68754 -0.67777 -0.67581 -0.67327 -0.60312 -0.58808 -0.57163 -0.55722 -0.55177 -0.54301 -0.53108 -0.52447 -0.51542 -0.49318 -0.48761 -0.48443 -0.48177 -0.47732 -0.46072 -0.45772 -0.45604 -0.13875 -0.10922 -0.09833 -0.08461 -0.07606 -0.07062 -0.04835 -0.04016 -0.02311 -0.01947 -0.01249 -0.00065 0.00319 0.00865 0.01209 0.01739 0.02177 0.03080 0.03607 0.04002 0.04752 0.06098 0.06422 0.06738 0.07200 0.08219 0.08952 0.09737 0.09831 0.10524 0.10893 0.11451 0.11696 0.12141 0.12567 0.13211 0.13468 0.13560 0.14270 0.14806 0.15201 0.15501 0.16394 0.17839 0.18754 0.20505 0.22462 0.23073 0.26459 0.27904 0.30329 0.31429 0.32020 0.34168 0.36051 0.37487 0.37887 0.39361 0.39748 0.39930 0.40764 0.41923 0.42501 0.43145 0.43680 0.45662 0.46202 0.47089 0.47742 0.48559 0.50945 0.51933 0.53484 0.53865 0.74634 0.76573 0.77927 0.78816 0.79045 0.81945 0.82808 0.85356 0.85366 0.86477 0.86801 0.87718 0.88841 0.89603 0.90880 0.91060 0.91428 0.92650 0.92861 0.93187 0.94490 0.95583 0.96253 0.96958 0.98330 1.01039 1.04474 1.04709 1.09061 1.11538 1.12031 1.12842 1.13076 1.15027 1.15585 1.17213 1.17992 1.19949 1.22109 1.22450 1.24563 1.25721 1.26606 1.29498 1.29844 1.32664 1.33672 1.34187 1.35322 1.36232 1.37644 1.40760 1.42297 1.43699 1.44407 1.45839 1.46605 1.47840 1.48290 1.51482 1.52359 1.53227 1.54844 1.56722 1.58317 1.59982 1.65097 1.66043 1.68449 1.69155 1.71193 1.73073 1.76893 1.87339 1.88307 1.88724 1.89355 1.90178 1.90974 1.94065 2.00078 2.05710 2.07470 2.08403 2.09457 2.12868 2.15321 2.16517 2.18831 2.19541 2.20426 2.24753 2.28564 2.32331 2.32735 2.36001 2.39705 2.40816 2.41204 2.43638 2.48551 2.50404 2.51223 2.54789 2.56580 2.57922 2.61277 2.64720 2.67738 2.71099 2.71741 2.74397 2.92404 2.93367 2.93886 2.95498 2.97055 2.97326 2.98339 2.98826 3.00889 3.01111 3.01392 3.02053 3.04531 3.05511 3.06255 3.09238 3.12832 3.14265 3.14512 3.15269 3.15751 3.18274 3.18901 3.20750 3.22501 3.23567 3.39545 3.53782 3.55296 3.56306 3.57721 3.58062 3.59097 3.60625 3.61843 3.69255 3.70803 3.73432 3.75042 3.75692 3.76787 3.77219 3.78045 3.80322 3.86904 4.81385 4.82272 4.83147 4.84051 4.86060 4.88294 4.89696 4.90584 5.01768 5.21703 5.23234 5.23889 5.24662 5.28785 5.29859 5.32900 5.33869 5.48871 5.49648 5.50277 5.50767 5.51959 5.52862 5.53487 5.53713 5.55611 5.63669 49.72330 49.73852 49.74928 49.75456 49.76016 49.77977 49.79362 49.80161 49.82410 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 -0.662748 0.345896 0.348478 0.407495 0.350072 0.357236 -0.659966 0.342972 -0.517386 0.425744 0.338094 0.455399 -0.733194 0.407780 -0.548116 0.334406 -0.660408 0.326873 -0.708085 0.341324 0.377539 -0.746004 0.335787 0.399219 -0.756704 0.431701 0.385216 0.281378 1.00000 1.2005 -0.3034 -0.0404 1.2389 -11.7749 -38.4918 -47.3583 -4.0989 3.7974 8.3618 20.7668 -5.9501 -14.8167 -4.0989 3.7974 8.3618 -3.3659 19.9753 26.7505 9.0850 15.6913 -8.9828 14.3458 -8.8552 -22.1515 -15.1411 -672.5765 -634.1151 -385.8371 -9.9979 52.2131 -34.3216 49.8253 19.6701 47.7062 -148.0224 -270.6453 -189.0091 19.6418 -50.2609 -17.3854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF14 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6613859 RMSD=1.758e-09 Dipole=-0.2231153,-0.0921346,0.4234379 Quadrupole=3.8172348,-13.0769442,9.2597094,6.1688135,-7.213044,-4.4512233 PG=C01 [X(H19O9)] 0 0.5230155168 0.6006978293 -3.2358895626 0 0.4014369262 0.7693872307 -4.175452387 0 -0.3117856303 0.8034398453 -2.7848487256 0 1.627226376 1.3007574129 -0.3899882027 0 3.40564183 0.8932978448 -1.7686990488 0 -1.4490282271 -1.5411785767 1.4056322454 0 -2.9220932699 1.1590791049 0.942894112 0 -3.8010639321 1.5112624717 1.1126862966 0 0.8525879152 1.5714000781 0.1952418347 0 0.9176318459 1.1055522374 1.0887781578 0 -2.7319650858 0.4745666352 1.6055553992 0 -0.0254857866 1.2275042334 -0.2871444976 0 2.5406212151 0.5632777107 -1.4993236173 0 1.9514288127 0.5650451125 -2.2954046634 0 1.7440459717 -1.6859312111 0.1284855933 0 2.2417630337 -1.121043613 -0.4851625817 0 -1.574913072 -1.0118577157 2.2254181068 0 -1.9173422044 -1.6121143931 2.8980957356 0 0.9060304189 0.1471179604 2.3665485459 0 1.2024084967 0.4829967053 3.2204991284 0 0.0172839014 -0.2593392427 2.4975856115 0 -0.857649344 -1.9596863388 -0.2375281281 0 -1.1491104161 -2.7456236656 -0.7136217578 0 0.1346394717 -1.9944484737 -0.1724750301 0 -1.1613839269 0.6665666641 -0.9667523868 0 -1.9559129719 0.9650699212 -0.4584283916 0 -1.1475493126 -0.3126287549 -0.8604972603 0 1.9121465857 -1.3440564713 1.0167146114 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:.523,.6007,-3.2359;.4014,.7694,-4.1755;-.3118,.8034,-2.7848;1.6272,1.3008,-.39;3.4056,.8933,-1.7687;-1.449,-1.5412,1.4056;-2.9221,1.1591,.9429;-3.8011,1.5113,1.1127;.8526,1.5714,.1952;.9176,1.1056,1.0888;-2.732,.4746,1.6056;-.0255,1.2275,-.2871;2.5406,.5633,-1.4993;1.9514,.565,-2.2954;1.744,-1.6859,.1285;2.2418,-1.121,-.4852;-1.5749,-1.0119,2.2254;-1.9173,-1.6121,2.8981;.906,.1471,2.3665;1.2024,.483,3.2205;.0173,-.2593,2.4976;-.8576,-1.9597,-.2375;-1.1491,-2.7456,-.7136;.1346,-1.9944,-.1725;-1.1614,.6666,-.9668;-1.9559,.9651,-.4584;-1.1475,-.3126,-.8605;1.9121,-1.3441,1.0167; 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/ CONF14 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 45 633.0775150187 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) -0.0275711002 0.000000 0.962297 0.000000 0.970276 1.563210 0.000000 3.131856 4.014306 3.121290 0.000000 3.247737 3.851372 3.854854 2.286838 0.000000 5.479080 6.317550 4.934642 4.556775 6.290539 0.000000 5.444520 6.115160 4.564674 4.742674 6.889384 3.110537 0.000000 6.199750 6.795278 5.278907 5.636371 7.785941 3.864620 0.962004 0.000000 3.580998 4.466512 3.290360 1.007872 3.291652 4.055937 3.870040 4.743606 0.000000 4.371882 5.300150 4.075258 1.651781 3.794789 3.564640 3.842868 4.736165 1.009778 0.000000 5.835272 6.582186 5.024050 4.864909 7.016491 2.397733 0.971507 1.568640 4.005128 3.739620 0.000000 3.064121 3.938410 2.549573 1.657528 3.752244 3.543666 3.147699 4.036711 1.059233 1.672575 3.387367 0.000000 2.662291 3.432238 3.137910 1.615175 0.964229 5.365147 6.013373 6.923745 2.595635 3.102648 6.119502 2.914701 0.000000 1.710599 2.445161 2.327773 2.068089 1.581109 5.449492 5.881384 6.752894 2.902330 3.579606 6.095888 2.894849 0.990402 0.000000 4.247188 5.133719 4.348670 3.033607 3.607303 3.442060 5.525414 6.476028 3.377775 3.065535 5.184994 3.433962 2.888466 3.314385 0.000000 3.672191 4.536383 3.938630 2.500367 2.657000 4.168160 5.822690 6.782176 3.105159 3.031228 5.626282 3.270368 1.988662 2.490816 0.971280 0.000000 6.068568 6.931806 5.476639 4.737324 6.662471 0.983909 2.858799 3.544017 4.085046 3.462392 1.983042 3.705191 5.769955 5.946390 3.983339 4.682541 0.000000 6.962590 7.815585 6.380327 5.644492 7.509342 1.565822 3.537210 4.060982 5.011257 4.323936 2.586215 4.667795 6.628957 6.832266 4.591509 5.383841 0.964397 0.000000 5.633804 6.590873 5.333922 3.074004 4.889286 3.052869 4.207777 5.058636 2.597308 1.597319 3.731132 3.012813 4.217825 4.795970 3.011854 3.394801 2.741938 3.368809 0.000000 6.493103 7.444708 6.201586 3.726234 5.469432 3.797518 4.759841 5.525843 3.234065 2.238952 4.252930 3.790195 4.906525 5.567132 3.815517 4.169548 3.307309 3.771774 0.964306 0.000000 5.819636 6.762787 5.398324 3.655667 5.568728 2.232834 3.615095 4.430887 3.057798 2.158308 2.982064 3.157096 4.797834 5.233859 3.260292 3.819375 1.781979 2.394407 0.986027 1.574226 0.000000 4.177556 4.953826 3.797588 4.102237 5.353471 1.795788 3.921992 4.747026 3.947249 3.782380 3.582681 3.294411 4.416528 4.301168 2.641539 3.220404 2.734767 3.328046 3.785552 4.708343 3.337295 0.000000 4.511730 5.171438 4.193679 4.917925 5.924585 2.455988 4.597197 5.337540 4.844535 4.727751 4.272428 4.150923 5.017995 4.803739 3.194127 3.766892 3.438780 3.862580 4.698830 5.606330 4.225392 0.964008 0.000000 4.033625 4.871734 3.853825 3.624018 4.646124 2.281201 4.531269 5.425072 3.655946 3.437127 4.180293 3.227967 3.753830 3.789269 1.666118 2.302299 3.104504 3.712844 3.409984 4.334759 3.186471 0.995026 1.582756 0.000000 2.826751 3.570537 2.011474 2.917396 4.642440 3.253473 2.643750 3.464893 2.495002 2.956386 3.019993 1.437631 3.741543 3.386034 3.895551 3.874131 3.630161 4.549825 3.956630 4.811890 3.774678 2.742486 3.421589 3.064564 0.000000 3.740607 4.405866 2.853333 3.599480 5.519803 3.164322 1.713140 2.484212 2.946625 3.266626 2.258955 1.955699 4.632895 4.336107 4.589332 4.687544 3.355061 4.231976 4.103689 4.872566 3.759083 3.131961 3.805956 3.634684 0.989330 0.000000 3.044247 3.815632 2.376392 3.244037 4.796941 2.595297 2.926970 3.776397 2.943586 3.174253 3.035040 1.989917 3.844205 3.526037 3.350428 3.504547 3.192872 4.050712 3.852581 4.775966 3.554771 1.784638 2.437425 2.223938 0.985041 1.564489 0.000000 4.878155 5.805815 4.899949 3.009158 3.872313 3.389338 5.444356 6.387709 3.208951 2.644775 5.022141 3.473815 3.219216 3.823133 0.966482 1.553711 3.705524 4.275095 2.248983 2.949325 2.638199 3.102240 3.785465 2.235333 4.174127 4.740253 3.734904 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8158,1.7182,.4682;-3.4517,2.4116,.6707;-1.956,2.1381,.3078;-1.5295,-.4336,-1.4089;-3.6734,-1.0784,-.9429;2.1911,-.3755,1.2213;2.4818,2.0103,-.7533;3.1441,2.6823,-.9415;-.6187,-.1072,-1.6914;.058,-.8505,-1.5949;2.9327,1.2238,-.404;-.3515,.6648,-1.0171;-2.8607,-.7422,-.5479;-3.0601,.1387,-.1414;-.8462,-1.9906,1.1033;-1.7004,-1.7731,.6954;2.8138,-.5477,.4792;3.6135,-.9245,.8647;1.1317,-1.9533,-1.1678;1.5249,-2.5244,-1.838;1.8675,-1.5507,-.6494;.6377,-.0208,2.0496;.5775,.1526,2.9959;.0342,-.784,1.8415;-.0324,1.6497,-.0197;.8312,2.0454,-.2962;.1607,1.1934,.8317;-.3435,-2.487,.4437; 0.9283886 0.6172128 0.5284078 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= 9.44D-05 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669186987634 -688.687400207877 -0.018213220243 -688.687488048111 -0.000087840234 -688.687527263310 -0.000039215199 -688.687536568096 -0.000009304786 -688.687536795026 -0.000000226930 -688.687536839061 -0.000000044035 -688.687536841718 -0.000000002657 -688.687536841770 -0.000000000052 -688.687536842 9 6.863727264983e+02 -2.881280706151e+03 8.731704988927e+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. PT1397.700S Tue Aug 1 12:34:49 2023 -19.32493 -19.29074 -19.28714 -19.28373 -19.27912 -19.27771 -19.26754 -19.26306 -19.26132 -1.23138 -1.18121 -1.17622 -1.17474 -1.16510 -1.16251 -1.15192 -1.14693 -1.14376 -0.73596 -0.72119 -0.70729 -0.70018 -0.69737 -0.69268 -0.68602 -0.67656 -0.67483 -0.67225 -0.60266 -0.58763 -0.57101 -0.55699 -0.55149 -0.54295 -0.53113 -0.52449 -0.51552 -0.49312 -0.48754 -0.48378 -0.48181 -0.47681 -0.46158 -0.45873 -0.45668 -0.13929 -0.11008 -0.09932 -0.08578 -0.07703 -0.07146 -0.04950 -0.04089 -0.02347 -0.02024 -0.01290 -0.00088 0.00252 0.00781 0.01088 0.01631 0.02040 0.02858 0.03385 0.03837 0.04555 0.05860 0.06136 0.06468 0.06800 0.07834 0.08609 0.09433 0.09503 0.10020 0.10678 0.11094 0.11347 0.11897 0.12061 0.12820 0.13120 0.13298 0.13979 0.14492 0.14924 0.15130 0.15998 0.17129 0.17694 0.20013 0.21475 0.22333 0.25022 0.26660 0.29004 0.29333 0.30391 0.30898 0.33735 0.34430 0.34734 0.35532 0.35724 0.37131 0.37396 0.38233 0.38652 0.39248 0.39680 0.40459 0.40990 0.42781 0.43395 0.44113 0.44663 0.45454 0.46214 0.47793 0.49248 0.50067 0.50921 0.51307 0.53027 0.53659 0.54517 0.55239 0.55723 0.56414 0.58781 0.60091 0.61807 0.62819 0.64056 0.64880 0.66021 0.67317 0.67685 0.68130 0.68996 0.69338 0.70610 0.71388 0.72148 0.73541 0.73982 0.74884 0.75325 0.75810 0.77327 0.77667 0.77940 0.78635 0.79111 0.80043 0.80905 0.81517 0.83000 0.83726 0.84027 0.84619 0.85878 0.86386 0.86993 0.88074 0.88986 0.89600 0.91105 0.91783 0.92892 0.94410 0.95757 0.96580 0.97366 0.97756 0.99238 0.99644 1.00066 1.00527 1.01364 1.02116 1.02533 1.04066 1.04433 1.04798 1.06708 1.07622 1.08283 1.09173 1.10219 1.11270 1.12022 1.13818 1.14244 1.15282 1.16285 1.16570 1.17092 1.17528 1.19033 1.19338 1.20809 1.21294 1.23666 1.24504 1.26305 1.26833 1.28421 1.30103 1.31013 1.31297 1.32966 1.33727 1.35235 1.36725 1.37664 1.38434 1.38878 1.39233 1.40873 1.41280 1.43123 1.45283 1.46350 1.48349 1.48908 1.49533 1.51203 1.53126 1.55353 1.57175 1.57802 1.58367 1.60657 1.62522 1.65137 1.67130 1.68534 1.71496 1.72921 1.75435 1.78544 1.81566 1.82290 1.85121 1.91794 1.94628 1.98147 1.99649 2.04077 2.05237 2.06930 2.08547 2.11353 2.15206 2.16238 2.18908 2.54622 2.55528 2.57076 2.58378 2.60057 2.60618 2.63288 2.64725 2.66761 2.68677 2.70889 2.73042 2.75941 2.78494 2.79696 2.80932 2.86596 2.90244 2.93446 2.94822 2.97531 3.01773 3.03355 3.04953 3.06379 3.07848 3.09488 3.10020 3.11056 3.12261 3.14862 3.15483 3.15571 3.17170 3.19323 3.19897 3.21316 3.22446 3.22932 3.23217 3.23950 3.25999 3.26621 3.27159 3.28891 3.29106 3.29916 3.30589 3.31606 3.32137 3.33228 3.33873 3.34075 3.36162 3.36385 3.38104 3.38801 3.39305 3.39897 3.41311 3.42267 3.43337 3.47083 3.50676 3.63980 3.65398 3.67033 3.68180 3.68505 3.69793 3.71979 3.77765 3.78780 3.83782 3.84920 3.86091 3.87597 3.89364 3.91626 3.91925 3.93785 3.95809 3.96505 3.98937 4.00969 4.01958 4.03147 4.04812 4.07050 4.08226 4.13999 4.15565 4.16310 4.20817 4.22511 4.23359 4.24456 4.24687 4.25854 4.27100 4.28991 4.30904 4.47509 4.48324 4.48924 4.49789 4.50469 4.50869 4.52595 4.54165 4.58876 4.65579 4.66756 4.67307 4.68538 4.69943 4.70741 4.71691 4.73367 4.74611 4.77940 4.90152 4.91649 4.92743 4.97459 4.98101 4.99585 5.00639 5.01290 5.02545 5.03054 5.04212 5.05490 5.06968 5.07454 5.09534 5.10018 5.10474 5.10994 5.12550 5.13755 5.14237 5.14722 5.16451 5.18582 5.19008 5.20124 5.21948 5.22504 5.23103 5.25436 5.26688 5.27151 5.27577 5.28405 5.29716 5.30713 5.31344 5.32119 5.33093 5.34712 5.36376 5.36589 5.37721 5.38609 5.40488 5.41582 5.42285 5.42790 5.43764 5.44163 5.45036 5.45693 5.47393 5.48347 5.49930 5.52045 5.53054 5.55527 5.57942 5.59812 5.61601 5.62450 5.63248 5.63704 5.64314 5.65600 5.67899 5.68773 5.70876 5.72903 5.77444 6.55774 6.63523 6.78154 6.80135 6.80876 6.81625 6.83981 6.85474 6.86108 6.87380 6.88098 6.88741 6.89321 6.90890 6.91830 6.94045 6.95769 6.97381 7.00537 14.20474 14.20768 14.21112 14.21908 14.22335 14.22589 14.23682 14.25198 14.25354 14.26172 14.27447 14.28145 14.28926 14.29365 14.29734 14.30127 14.31326 14.31649 14.32694 14.32874 14.32940 14.34343 14.34837 14.35877 14.37002 14.37213 14.40027 14.52169 14.52755 14.53275 14.54118 14.54827 14.55553 14.56775 14.56947 14.69315 14.74797 14.88651 14.89115 14.89411 14.90335 14.91113 14.94914 14.95289 14.95547 49.85039 49.85715 49.87207 49.87463 49.89522 49.90399 49.91215 49.93845 49.95232 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 -0.575489 0.274543 0.314223 0.442529 0.290082 0.382378 -0.590968 0.269619 -0.653957 0.475704 0.334293 0.605000 -0.694426 0.427013 -0.509828 0.302657 -0.657572 0.289548 -0.683849 0.293076 0.407073 -0.738338 0.290890 0.448515 -0.762582 0.404327 0.383466 0.232071 1.00000 1.0737 -0.3317 -0.0805 1.1267 -12.3072 -38.3015 -46.8252 -3.8790 3.5003 7.9985 20.1707 -5.8235 -14.3472 -3.8790 3.5003 7.9985 -4.6210 19.1157 25.9200 8.9917 14.7670 -8.6719 13.7012 -8.8008 -21.8963 -14.9401 -680.9689 -633.0579 -382.5442 -11.0625 49.9966 -31.8993 47.4811 19.1457 45.9911 -151.5626 -270.1677 -187.2023 19.4891 -50.5176 -16.2400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF14 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6875368 RMSD=8.024e-09 Dipole=-0.1786918,-0.0758472,0.3985015 Quadrupole=3.6953,-12.6534441,8.9581441,5.8545744,-7.0729511,-4.2252286 PG=C01 [X(H19O9)] 0 0.5230155168 0.6006978293 -3.2358895626 0 0.4014369262 0.7693872307 -4.175452387 0 -0.3117856303 0.8034398453 -2.7848487256 0 1.627226376 1.3007574129 -0.3899882027 0 3.40564183 0.8932978448 -1.7686990488 0 -1.4490282271 -1.5411785767 1.4056322454 0 -2.9220932699 1.1590791049 0.942894112 0 -3.8010639321 1.5112624717 1.1126862966 0 0.8525879152 1.5714000781 0.1952418347 0 0.9176318459 1.1055522374 1.0887781578 0 -2.7319650858 0.4745666352 1.6055553992 0 -0.0254857866 1.2275042334 -0.2871444976 0 2.5406212151 0.5632777107 -1.4993236173 0 1.9514288127 0.5650451125 -2.2954046634 0 1.7440459717 -1.6859312111 0.1284855933 0 2.2417630337 -1.121043613 -0.4851625817 0 -1.574913072 -1.0118577157 2.2254181068 0 -1.9173422044 -1.6121143931 2.8980957356 0 0.9060304189 0.1471179604 2.3665485459 0 1.2024084967 0.4829967053 3.2204991284 0 0.0172839014 -0.2593392427 2.4975856115 0 -0.857649344 -1.9596863388 -0.2375281281 0 -1.1491104161 -2.7456236656 -0.7136217578 0 0.1346394717 -1.9944484737 -0.1724750301 0 -1.1613839269 0.6665666641 -0.9667523868 0 -1.9559129719 0.9650699212 -0.4584283916 0 -1.1475493126 -0.3126287549 -0.8604972603 0 1.9121465857 -1.3440564713 1.0167146114