Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF1 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6536,.5553,-1.0879;.4814,1.1609,.6243;1.0773,.9567,-1.8477;-.8847,1.0835,-1.1147;.2753,-1.0185,-1.1025;2.031,-.1616,-.1732;-1.8765,-.873,.8858;-2.108,-.1684,.2612;.213,1.2035,1.565;-.4478,.4978,1.6118;-1.2424,-1.4034,.3673;2.1624,-.2507,1.3122;.1097,-1.9717,-.8347;.8623,-2.1268,-.256;-1.8106,1.4384,-.9488;-1.6687,1.9871,-.1736;2.5898,-.5836,.5179; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187224/Gau-19690.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187224/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #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 acidity/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8243 0.9581 1.6267 1.6187 1.8022 0.9791 1.0054 1.0039 0.9838 0.9697 0.9758 2.0333 0.9679 1.8964 0.9615 0.962 0.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 13 17 11 15 10 13 11 14 14 8 16 16 12 130.3137 79.5372 108.0111 74.2072 105.6118 120.2317 103.3621 95.4269 149.3526 78.257 160.3899 163.6064 163.9921 101.9931 157.3231 101.6462 164.3738 90.1211 100.6346 102.992 87.359 101.4647 89.5862 100.3361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 4 4 15 15 7 7 -1 -2 174.4786 estimate D2E/DX2|estimate D2E/DX2 170.8221 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 3 4 5 6 2 2 3 3 5 5 6 6 2 3 4 6 2 3 4 5 1 1 1 1 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 7 7 8 8 11 11 2 2 2 2 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 9 13 13 17 8 11 15 15 13 13 9 9 9 9 8 16 8 16 8 16 8 16 13 13 13 13 17 17 17 17 10 11 14 12 15 13 4 16 5 14 176.4734 74.8067 -17.5482 -89.2258 -69.6988 19.3416 162.1179 -108.8417 37.3437 126.3841 -40.9226 48.1178 -22.8507 144.8025 -103.5901 46.056 40.5312 169.1309 8.4795 -72.2364 -11.2542 61.9939 -41.2527 -31.7899 -62.6104 33.217 31.7333 -69.7635 2.2419 103.1877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 294.9107960543 17 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= 198 RedAO= T EigKep= 3.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00147 0.00264 0.00457 0.00518 0.00676 0.01534 0.02047 0.02770 0.03026 0.03456 0.04124 0.04548 0.04807 0.05176 0.06085 0.06393 0.06981 0.07630 0.07935 0.08242 0.08872 0.09582 0.10104 0.10299 0.12206 0.14482 0.16209 0.17577 0.18530 0.19248 0.20729 0.24699 0.28018 0.44414 0.45703 0.50447 0.51505 0.51647 0.53198 0.54730 0.55115 0.55288 0.56246 0.59089 -2.78880532e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.48227 1.81627 3.05852 3.26812 3.41781 1.85664 1.91615 1.88048 1.86867 1.84440 1.84880 3.66950 1.83995 3.60798 1.82879 1.82895 1.81790 2.30462 1.40533 1.79487 1.25647 1.86520 2.15313 1.85181 1.62362 2.55160 1.30578 2.80425 2.79105 2.83757 1.78890 2.76879 1.78179 2.82939 1.59543 1.75206 1.86007 1.58700 1.80299 1.77505 1.74963 3.02783 3.04622 -2.95917 1.50514 -0.08250 -1.28870 -1.11581 0.65359 2.89010 -1.62369 0.67460 2.44400 -0.51035 1.25905 -0.39951 2.50711 -1.81253 0.77019 0.75739 3.02155 0.10869 -1.15007 -0.54820 1.13123 -0.73862 -0.68947 -1.10905 0.69127 0.47689 -1.33461 -0.12265 1.64489 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00116 -0.00002 -0.00159 -0.00045 -0.00025 0.00010 0.00027 0.00009 0.00007 0.00000 0.00001 -0.00095 0.00006 -0.00067 0.00004 0.00003 -0.00004 -0.00017 -0.00012 0.00034 0.00024 -0.00009 -0.00032 -0.00043 0.00096 0.00042 -0.00025 0.00030 0.00016 -0.00009 0.00022 0.00039 -0.00022 -0.00019 -0.00047 -0.00006 0.00008 -0.00065 0.00020 0.00065 -0.00014 0.00003 0.00051 0.00067 0.00090 -0.00001 0.00033 -0.00055 -0.00001 -0.00038 0.00015 -0.00039 0.00015 -0.00087 -0.00033 0.00075 0.00016 0.00066 0.00079 -0.00202 -0.00210 -0.00129 -0.00242 -0.00003 -0.00052 -0.00050 0.00208 -0.00172 -0.00008 0.00142 0.00131 -0.00005 -0.00026 0.00051 -0.00001 0.00024 -0.00014 0.00046 -0.00006 -0.00008 0.00000 -0.00004 -0.00003 -0.00005 0.00039 -0.00002 0.00082 0.00000 -0.00001 -0.00001 0.00003 0.00018 -0.00015 -0.00021 -0.00007 0.00004 -0.00014 0.00021 0.00016 0.00004 0.00002 -0.00006 0.00003 0.00011 0.00009 -0.00007 -0.00008 0.00002 0.00005 -0.00004 -0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00005 0.00010 0.00004 -0.00025 -0.00028 0.00026 0.00030 0.00019 0.00022 0.00007 0.00010 -0.00024 -0.00020 0.00044 0.00013 0.00020 0.00028 -0.00030 -0.00027 0.00015 -0.00020 -0.00015 -0.00018 -0.00014 0.00032 0.00047 -0.00008 -0.00033 -0.00034 -0.00012 -0.00007 -0.00065 -0.00002 -0.00136 -0.00059 0.00021 0.00004 0.00019 0.00009 0.00003 -0.00002 -0.00004 -0.00057 0.00005 0.00015 0.00004 0.00002 -0.00004 -0.00014 0.00006 0.00019 0.00003 -0.00016 -0.00029 -0.00057 0.00117 0.00058 -0.00022 0.00033 0.00011 -0.00006 0.00033 0.00048 -0.00029 -0.00027 -0.00045 -0.00001 0.00004 -0.00067 0.00021 0.00069 -0.00013 0.00000 0.00046 0.00077 0.00094 -0.00026 0.00005 -0.00029 0.00028 -0.00019 0.00038 -0.00032 0.00025 -0.00111 -0.00054 0.00119 0.00029 0.00086 0.00107 -0.00233 -0.00236 -0.00114 -0.00262 -0.00018 -0.00070 -0.00064 0.00240 -0.00125 -0.00015 0.00109 0.00097 -0.00017 -0.00032 3.48162 1.81624 3.05716 3.26753 3.41802 1.85668 1.91634 1.88057 1.86870 1.84437 1.84876 3.66893 1.84000 3.60813 1.82883 1.82897 1.81785 2.30448 1.40539 1.79506 1.25650 1.86504 2.15285 1.85124 1.62479 2.55218 1.30556 2.80457 2.79116 2.83752 1.78923 2.76927 1.78149 2.82912 1.59498 1.75205 1.86011 1.58633 1.80319 1.77574 1.74949 3.02784 3.04668 -2.95840 1.50608 -0.08276 -1.28865 -1.11610 0.65387 2.88990 -1.62331 0.67428 2.44425 -0.51146 1.25851 -0.39832 2.50740 -1.81167 0.77126 0.75507 3.01918 0.10754 -1.15269 -0.54838 1.13053 -0.73926 -0.68707 -1.11030 0.69112 0.47798 -1.33363 -0.12282 1.64457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000015 0.001603 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.383868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8427 0.9611 1.6185 1.7294 1.8086 0.9825 1.014 0.9951 0.9889 0.976 0.9783 1.9418 0.9737 1.9093 0.9678 0.9678 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 13 17 11 15 10 13 11 14 14 8 16 16 12 132.045 80.5192 102.8387 71.9907 106.8678 123.3655 106.101 93.0266 146.1957 74.8159 160.6716 159.9154 162.5809 102.4967 158.6401 102.0888 162.1121 91.4114 100.3859 106.5743 90.9286 103.3035 101.7028 100.2463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 4 15 7 -1 173.4821 -DE/DX|=|0.0 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 3 4 5 6 2 2 3 3 5 5 6 6 2 3 4 6 2 3 4 5 1 1 1 1 11 8 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 7 7 8 8 11 2 2 2 2 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 9 13 13 17 8 11 15 15 13 9 9 9 9 8 16 8 16 8 16 8 16 13 13 13 13 17 17 17 17 10 11 14 12 15 13 4 16 5 -169.5479 86.2383 -4.7268 -73.8372 -63.9314 37.4479 165.5904 -93.0304 38.6516 140.0308 -29.241 72.1382 -22.8904 143.6467 -103.8503 44.1288 43.3954 173.122 6.2273 -65.8939 -31.4097 64.8145 -42.3199 -39.5036 -63.5438 39.6067 27.3238 -76.4672 -7.0275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0162649372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6536,.5553,-1.0879;.4814,1.1609,.6243;1.0773,.9567,-1.8477;-.8847,1.0835,-1.1147;.2753,-1.0185,-1.1025;2.031,-.1616,-.1732;-1.8765,-.873,.8858;-2.108,-.1684,.2612;.213,1.2036,1.5649;-.4478,.4978,1.6118;-1.2424,-1.4033,.3673;2.1624,-.2507,1.3122;.1097,-1.9717,-.8347;.8623,-2.1268,-.256;-1.8106,1.4384,-.9488;-1.6687,1.9871,-.1736;2.5898,-.5836,.5179; 0.000000 1.824326 0.000000 0.958129 2.551062 0.000000 1.626681 2.212790 2.098329 0.000000 1.618664 2.788255 2.258279 2.400878 0.000000 1.802176 2.187788 2.227994 3.307281 2.163451 0.000000 3.512413 3.124942 4.420998 2.968793 2.933424 4.110580 0.000000 3.157524 2.933236 3.982386 2.226357 2.874448 4.161761 0.969660 0.000000 2.766218 0.979094 3.529078 2.898244 3.472290 2.861830 3.023186 2.994824 0.000000 2.916252 1.509362 3.808496 2.822660 3.192094 3.125012 2.108919 2.241437 0.967947 0.000000 3.090098 3.100512 3.982121 2.916988 2.147556 3.542561 0.975798 1.511836 3.216921 2.407188 0.000000 2.947335 2.300366 3.552549 4.117641 3.159371 1.493931 4.108776 4.398587 2.445184 2.731890 3.716736 0.000000 2.597238 3.475699 3.246218 3.225172 1.003886 2.721353 2.848241 3.061247 3.981394 3.520625 1.896355 3.432892 0.000000 2.815912 3.424826 3.476757 3.754431 1.513142 2.288034 3.221330 3.595226 3.850838 3.477614 2.311228 2.769360 0.961967 0.000000 2.621377 2.793787 3.062739 1.005383 3.226621 4.233182 2.951757 2.033289 3.235626 3.049345 3.182870 4.873443 3.915314 4.509491 0.000000 2.877340 2.437693 3.377142 1.522083 3.698071 4.278426 3.057133 2.242366 2.679081 2.626062 3.459725 4.679006 4.390018 4.830885 0.960285 0.000000 2.761221 2.738585 3.202502 4.185270 2.858598 0.983832 4.490770 4.723045 3.152662 3.404844 3.921773 0.961488 3.147558 2.442255 5.059958 5.022088 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.341,-.4421,-1.2854;-.0961,-1.3964,.25;-.5445,-.7383,-2.1736;1.2828,-.4336,-1.1881;-.5266,1.1147,-.8829;-1.9435,-.4649,-.4612;1.3936,1.1274,1.3347;1.8978,.7244,.6112;.1015,-1.6017,1.1867;.4743,-.7637,1.496;.6553,1.5499,.8566;-2.2051,-.8208,.9659;-.7186,1.9639,-.3832;-1.5186,1.7149,.0893;2.2596,-.5106,-.963;2.259,-1.2619,-.3649;-2.6619,-.4399,.2105; 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0.000000 1.842740 0.000000 0.961127 2.586837 0.000000 1.618499 2.243368 2.108567 0.000000 1.729413 2.793357 2.396449 2.430224 0.000000 1.808628 2.146157 2.271362 3.279551 2.150231 0.000000 3.563347 3.070610 4.477481 2.955473 2.948516 4.085001 0.000000 3.187215 2.909738 4.015156 2.205136 2.882570 4.130605 0.976014 0.000000 2.788877 0.982490 3.567058 2.975299 3.435787 2.764037 2.957997 3.005474 0.000000 2.973972 1.521179 3.871911 2.864326 3.185368 3.103655 2.032922 2.231092 0.973661 0.000000 3.184425 3.066187 4.089655 2.936255 2.174652 3.535570 0.978343 1.524138 3.140196 2.335450 0.000000 2.955903 2.220627 3.589901 4.076012 3.114735 1.501615 4.026331 4.330108 2.261984 2.651575 3.641799 0.000000 2.685831 3.414645 3.375748 3.248534 0.995106 2.665441 2.856165 3.070817 3.853398 3.435730 1.909263 3.311089 0.000000 2.868515 3.334634 3.556734 3.758173 1.508045 2.197374 3.271697 3.632011 3.682740 3.396764 2.374076 2.624703 0.967840 0.000000 2.625726 2.862143 3.085627 1.013980 3.208390 4.213825 2.872867 1.941816 3.372739 3.102920 3.128499 4.838752 3.881755 4.479602 0.000000 2.957795 2.683978 3.402992 1.549998 3.831376 4.414870 3.183487 2.335351 3.054385 2.931848 3.611483 4.847973 4.520168 4.981903 0.961989 0.000000 2.768014 2.677269 3.255091 4.141746 2.784943 0.988859 4.404655 4.646214 3.000672 3.331161 3.838194 0.967755 2.999536 2.249645 5.018057 5.169711 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2856,-.6877,-1.2825;-.1359,-1.3372,.4355;-.4501,-1.1234,-2.1233;1.3207,-.6021,-1.1042;-.4957,1.0108,-1.0342;-1.8978,-.5222,-.4796;1.3832,1.2105,1.2293;1.8989,.7397,.5474;-.0684,-1.3601,1.4154;.3998,-.5282,1.607;.6591,1.6116,.7078;-2.1758,-.6571,.9899;-.7234,1.8684,-.5837;-1.554,1.6232,-.1515;2.3,-.552,-.8459;2.4353,-1.3553,-.3341;-2.6064,-.3365,.1847; 2.0380562 1.3713365 1.2850353 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -8.28693077e-02 -4.06505726e-01 -2.06716797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 0.001701816 0.000672794 0.001034436 0.001323888 0.000435969 -0.003735781 0.001292850 0.001658641 -0.002602941 0.001261714 0.000212927 -0.001338571 0.000331503 0.000039878 -0.001272472 -0.002043113 0.001768320 -0.003100185 0.000559056 0.000784571 0.003569285 -0.002321077 0.002393774 -0.002953595 0.001619569 0.001106085 0.002290319 -0.003296700 -0.002775759 0.001499094 0.001197471 -0.002884446 -0.001909416 -0.000599935 0.001842036 0.004463196 -0.003327749 -0.001088717 0.000939931 0.003727844 -0.001998750 0.001166382 -0.002890726 -0.002393098 0.000460652 -0.000439089 0.003563080 0.002009047 0.001902676 -0.003337305 -0.000519383 0.004463196 0.002136172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782950171 -458.300783329578 -0.000000379406 -458.300783289043 0.000000040534 -458.300783358144 -0.000000069100 -458.300783358485 -0.000000000341 -458.300783358572 -0.000000000087 -458.300783358574 -0.000000000002 -458.300783359 7 4.568452623335e+02 -1.686292815974e+03 4.753872739503e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT6026.500S Tue Jul 18 13:19:26 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.152994 0.352004 0.242734 0.430194 0.416338 0.381944 -0.690111 0.301668 -0.681652 0.314742 0.374517 0.263874 -0.719662 0.274226 -0.686205 0.238605 -0.660221 -1.00000 -18.96801 -18.96162 -18.96039 -18.96010 -18.95590 -18.91696 -0.86285 -0.85382 -0.84798 -0.84495 -0.83755 -0.76672 -0.37565 -0.36753 -0.36432 -0.36062 -0.35789 -0.28359 -0.25554 -0.25142 -0.24170 -0.23360 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15217 -0.12475 -0.12268 0.14686 0.18289 0.19587 0.21239 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29773 0.31346 0.31965 0.32267 0.33876 0.34537 0.34984 0.35551 0.36321 0.36882 0.37934 0.38985 0.39198 0.40075 0.40196 0.42099 0.42923 0.45184 0.46569 0.52581 0.54017 0.56320 0.57505 0.60714 0.65613 0.66995 0.67366 0.68056 0.68402 0.70586 0.73286 0.74672 0.75648 0.78501 0.79934 1.07620 1.09431 1.10888 1.12355 1.13008 1.14851 1.15556 1.16144 1.17093 1.17998 1.19018 1.19138 1.20828 1.22986 1.24649 1.25829 1.26868 1.32964 1.36719 1.40447 1.40880 1.42802 1.43295 1.46229 1.47085 1.50797 1.53044 1.53992 1.54592 1.57997 1.59116 1.61650 1.61848 1.67693 1.70084 1.70979 1.72295 1.75375 1.77326 1.79782 1.84443 1.88311 1.89428 1.92489 1.95575 1.97226 2.07191 2.18402 2.20557 2.22288 2.25918 2.33884 2.39288 2.42432 2.46792 2.57559 2.59523 2.64723 2.68571 2.72998 2.73989 2.80111 2.81930 2.84956 2.86671 2.88850 2.93128 2.95288 3.07066 3.21866 3.25585 3.26499 3.27077 3.27383 3.28318 3.28650 3.30136 3.31235 3.31377 3.32569 3.37532 3.39228 3.46827 3.47827 3.50451 3.52415 3.55476 3.82241 3.85089 3.85896 3.87461 3.93053 4.04088 4.06039 4.06848 4.08174 4.08325 4.11899 5.14404 5.15623 5.16869 5.18913 5.20971 5.24654 5.33432 5.49337 5.52452 5.53948 5.55066 5.59088 5.75309 5.76738 5.79840 5.82740 5.83980 5.87570 50.03595 50.04264 50.04910 50.05901 50.07590 50.16971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145238 0.342858 0.244557 0.429482 0.381365 0.376137 -0.716968 0.350762 -0.686214 0.331270 0.364796 0.282087 -0.695101 0.290173 -0.710817 0.233434 -0.672582 -1.00000 1.31483859e-01 -5.68182771e-01 -2.88580464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3342 -1.4442 -0.7335 1.6539 -63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610 -7.1210 2.0958 5.0252 -4.4470 0.2628 3.4610 20.6760 -14.5038 -12.2761 2.8613 -3.1506 9.1865 -14.7374 -1.7344 -6.9823 -10.5097 -858.2918 -428.5511 -321.2901 -37.4437 29.4203 -10.4277 29.4557 -1.5741 14.4483 -170.5948 -182.9223 -140.4171 -16.0744 -15.1351 -1.4138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007834 2.372E-9 2.485E-5 -6.1151218,3.3827383,2.7323835,0.1851425,-2.4397231,-2.3790852 C01 [X(H11O6)] 0.1059012 0.6054246 -0.2136454 -0.000072732 -0.000002082 -0.000025476 -0.000018365 -0.000040289 0.000029681 -0.000000854 -0.000009753 0.000018932 -0.000000894 0.000015042 -0.000011805 0.000044484 0.000027041 -0.000011501 -0.000000185 -0.000021620 -0.000001248 0.000019875 0.000017564 -0.000073789 0.000012475 -0.000019270 0.000032131 0.000027428 0.000037643 0.000003366 -0.000003495 -0.000016535 -0.000009626 -0.000046969 -0.000004434 0.000053787 -0.000010242 0.000003350 0.000000775 0.000005276 -0.000015655 -0.000001956 0.000003946 0.000004153 -0.000003098 0.000021510 0.000025400 0.000019446 -0.000005514 -0.000007445 -0.000023176 0.000024255 0.000006891 0.000003557 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6732,.6357,-1.1184;.5063,1.1134,.6535;1.0892,1.0729,-1.8665;-.8792,1.0935,-1.1108;.2724,-1.0465,-1.1023;2.0097,-.1609,-.1963;-1.8658,-.8189,.9151;-2.0952,-.1301,.2628;.3128,1.0556,1.615;-.4262,.422,1.6366;-1.2493,-1.389,.413;2.1067,-.2851,1.2971;.1378,-1.972,-.7623;.933,-2.0762,-.2206;-1.8459,1.3588,-.9586;-1.7786,2.101,-.3503;2.5159,-.6488,.4991; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF1 gas EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6732,.6357,-1.1184;.5063,1.1134,.6535;1.0892,1.0729,-1.8665;-.8792,1.0935,-1.1108;.2724,-1.0465,-1.1023;2.0097,-.1609,-.1963;-1.8658,-.8189,.9151;-2.0952,-.1301,.2628;.3128,1.0556,1.615;-.4262,.422,1.6366;-1.2493,-1.389,.413;2.1067,-.2851,1.2971;.1378,-1.972,-.7623;.933,-2.0762,-.2206;-1.8459,1.3588,-.9586;-1.7786,2.101,-.3503;2.5159,-.6488,.4991; Optimization acidity/ CONF1 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8427 0.9611 1.6185 1.7294 1.8086 0.9825 1.014 0.9951 0.9889 0.976 0.9783 1.9418 0.9737 1.9093 0.9678 0.9678 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 13 17 11 15 10 13 11 14 14 8 16 16 12 132.045 80.5192 102.8387 71.9907 106.8678 123.3655 106.101 93.0266 146.1957 74.8159 160.6716 159.9154 162.5809 102.4967 158.6401 102.0888 162.1121 91.4114 100.3859 106.5743 90.9286 103.3035 101.7028 100.2463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 4 4 15 15 7 7 -1 -2 173.4821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5355 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 3 4 5 6 2 2 3 3 5 5 6 6 2 3 4 6 2 3 4 5 1 1 1 1 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 7 7 8 8 11 11 2 2 2 2 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 9 13 13 17 8 11 15 15 13 13 9 9 9 9 8 16 8 16 8 16 8 16 13 13 13 13 17 17 17 17 10 11 14 12 15 13 4 16 5 14 -169.5479 86.2383 -4.7268 -73.8372 -63.9314 37.4479 165.5904 -93.0304 38.6516 140.0308 -29.241 72.1382 -22.8904 143.6467 -103.8503 44.1288 43.3954 173.122 6.2273 -65.8939 -31.4097 64.8145 -42.3199 -39.5036 -63.5438 39.6067 27.3238 -76.4672 -7.0275 94.2455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00059 0.00075 0.00082 0.00090 0.00257 0.00377 0.00462 0.00625 0.00680 0.00768 0.00928 0.01033 0.01115 0.01272 0.01526 0.01849 0.02054 0.02401 0.02446 0.02759 0.03094 0.03388 0.03684 0.04560 0.05975 0.08165 0.08643 0.09721 0.09995 0.12639 0.15823 0.16528 0.21139 0.36570 0.40952 0.45095 0.46286 0.47250 0.47498 0.49031 0.51345 0.51823 0.53683 0.53729 Angle between quadratic step and forces= 66.26 degrees. 1 2 3 0.00204346 0.00000389 0.00000000 0.00000891 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.48227 1.81627 3.05852 3.26812 3.41781 1.85664 1.91615 1.88048 1.86867 1.84440 1.84880 3.66950 1.83995 3.60798 1.82879 1.82895 1.81790 2.30462 1.40533 1.79487 1.25647 1.86520 2.15313 1.85181 1.62362 2.55160 1.30578 2.80425 2.79105 2.83757 1.78890 2.76879 1.78179 2.82939 1.59543 1.75206 1.86007 1.58700 1.80299 1.77505 1.74963 3.02783 3.04622 -2.95917 1.50514 -0.08250 -1.28870 -1.11581 0.65359 2.89010 -1.62369 0.67460 2.44400 -0.51035 1.25905 -0.39951 2.50711 -1.81253 0.77019 0.75739 3.02155 0.10869 -1.15007 -0.54820 1.13123 -0.73862 -0.68947 -1.10905 0.69127 0.47689 -1.33461 -0.12265 1.64489 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 -0.00003 -0.00192 -0.00314 0.00455 -0.00006 0.00022 0.00033 -0.00035 -0.00004 -0.00021 -0.00049 0.00004 0.00318 0.00010 -0.00011 -0.00007 0.00060 0.00107 -0.00107 -0.00097 0.00011 -0.00067 -0.00256 0.00336 0.00202 -0.00060 0.00070 0.00182 -0.00076 0.00054 0.00205 -0.00044 -0.00117 -0.00059 0.00032 0.00107 -0.00116 0.00037 0.00237 -0.00027 -0.00050 0.00070 0.00383 0.00270 -0.00121 -0.00065 0.00093 0.00305 -0.00004 0.00209 -0.00082 0.00130 -0.00308 -0.00096 0.00611 0.00190 0.00429 0.00525 -0.00568 -0.00469 -0.00111 -0.00513 -0.00233 -0.00355 -0.00455 0.00655 -0.00074 0.00148 0.00057 0.00028 -0.00206 -0.00182 0.00043 -0.00003 -0.00192 -0.00314 0.00455 -0.00006 0.00022 0.00033 -0.00035 -0.00004 -0.00021 -0.00049 0.00004 0.00318 0.00010 -0.00011 -0.00007 0.00060 0.00107 -0.00108 -0.00096 0.00011 -0.00067 -0.00255 0.00335 0.00202 -0.00060 0.00070 0.00182 -0.00076 0.00053 0.00205 -0.00044 -0.00117 -0.00060 0.00032 0.00107 -0.00116 0.00037 0.00237 -0.00027 -0.00050 0.00070 0.00383 0.00269 -0.00120 -0.00065 0.00093 0.00305 -0.00004 0.00209 -0.00082 0.00130 -0.00308 -0.00096 0.00611 0.00190 0.00429 0.00526 -0.00569 -0.00469 -0.00110 -0.00513 -0.00233 -0.00355 -0.00455 0.00655 -0.00074 0.00148 0.00057 0.00028 -0.00206 -0.00182 3.48270 1.81624 3.05660 3.26498 3.42236 1.85658 1.91636 1.88081 1.86832 1.84436 1.84859 3.66901 1.83999 3.61116 1.82890 1.82885 1.81782 2.30522 1.40640 1.79380 1.25551 1.86531 2.15246 1.84926 1.62698 2.55361 1.30518 2.80494 2.79287 2.83681 1.78944 2.77084 1.78135 2.82822 1.59483 1.75239 1.86114 1.58585 1.80336 1.77742 1.74936 3.02733 3.04692 -2.95534 1.50784 -0.08370 -1.28935 -1.11489 0.65664 2.89006 -1.62160 0.67377 2.44530 -0.51344 1.25809 -0.39340 2.50901 -1.80824 0.77545 0.75171 3.01686 0.10758 -1.15519 -0.55053 1.12768 -0.74317 -0.68292 -1.10979 0.69275 0.47746 -1.33433 -0.12472 1.64307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000015 0.005744 0.002045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.022782e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7757576856 17 17 17 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) -0.0162613539 0.000000 1.842740 0.000000 0.961127 2.586837 0.000000 1.618499 2.243368 2.108567 0.000000 1.729413 2.793357 2.396449 2.430224 0.000000 1.808628 2.146157 2.271362 3.279551 2.150231 0.000000 3.563347 3.070610 4.477481 2.955473 2.948516 4.085001 0.000000 3.187215 2.909738 4.015156 2.205136 2.882570 4.130605 0.976014 0.000000 2.788877 0.982490 3.567058 2.975299 3.435787 2.764037 2.957997 3.005474 0.000000 2.973972 1.521179 3.871911 2.864326 3.185368 3.103655 2.032922 2.231092 0.973661 0.000000 3.184425 3.066187 4.089655 2.936255 2.174652 3.535570 0.978343 1.524138 3.140196 2.335450 0.000000 2.955903 2.220627 3.589901 4.076012 3.114735 1.501615 4.026331 4.330108 2.261984 2.651575 3.641799 0.000000 2.685831 3.414645 3.375748 3.248534 0.995106 2.665441 2.856165 3.070817 3.853398 3.435730 1.909263 3.311089 0.000000 2.868515 3.334634 3.556734 3.758173 1.508045 2.197374 3.271697 3.632011 3.682740 3.396764 2.374076 2.624703 0.967840 0.000000 2.625726 2.862143 3.085627 1.013980 3.208390 4.213825 2.872867 1.941816 3.372739 3.102920 3.128499 4.838752 3.881755 4.479602 0.000000 2.957795 2.683978 3.402992 1.549998 3.831376 4.414870 3.183487 2.335351 3.054385 2.931848 3.611483 4.847973 4.520168 4.981903 0.961989 0.000000 2.768014 2.677269 3.255091 4.141746 2.784943 0.988859 4.404655 4.646214 3.000672 3.331161 3.838194 0.967755 2.999536 2.249645 5.018057 5.169711 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2856,-.6877,-1.2825;-.1359,-1.3372,.4355;-.4501,-1.1234,-2.1233;1.3207,-.6021,-1.1042;-.4957,1.0108,-1.0342;-1.8978,-.5222,-.4796;1.3832,1.2105,1.2293;1.8989,.7397,.5474;-.0684,-1.3601,1.4154;.3998,-.5282,1.607;.6591,1.6116,.7078;-2.1758,-.6571,.9899;-.7234,1.8684,-.5837;-1.554,1.6232,-.1515;2.3,-.552,-.8459;2.4353,-1.3553,-.3341;-2.6064,-.3365,.1847; 2.0380562 1.3713365 1.2850353 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783358577 -458.300783359 1 4.568452627485e+02 -1.686292814501e+03 4.753872720620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.89D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.13D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.06D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 291 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.421 -0.991 56.815 0.190 0.784 55.498 70.629 -1.522 67.205 0.224 1.015 68.339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2285.600S Tue Jul 18 13:24:12 2023 -18.96801 -18.96162 -18.96039 -18.96010 -18.95590 -18.91696 -0.86285 -0.85382 -0.84798 -0.84495 -0.83755 -0.76672 -0.37565 -0.36753 -0.36432 -0.36062 -0.35789 -0.28359 -0.25554 -0.25142 -0.24170 -0.23360 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15217 -0.12475 -0.12268 0.14686 0.18289 0.19587 0.21239 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29773 0.31346 0.31965 0.32267 0.33876 0.34537 0.34984 0.35551 0.36321 0.36882 0.37934 0.38985 0.39198 0.40075 0.40196 0.42099 0.42923 0.45184 0.46569 0.52581 0.54017 0.56320 0.57505 0.60714 0.65613 0.66995 0.67366 0.68056 0.68402 0.70586 0.73286 0.74672 0.75648 0.78501 0.79934 1.07620 1.09431 1.10888 1.12355 1.13008 1.14851 1.15556 1.16144 1.17093 1.17998 1.19018 1.19138 1.20828 1.22986 1.24649 1.25829 1.26868 1.32964 1.36719 1.40447 1.40880 1.42802 1.43295 1.46229 1.47085 1.50797 1.53044 1.53992 1.54592 1.57997 1.59116 1.61650 1.61848 1.67693 1.70084 1.70979 1.72295 1.75375 1.77326 1.79782 1.84443 1.88311 1.89428 1.92489 1.95575 1.97226 2.07191 2.18402 2.20557 2.22288 2.25918 2.33884 2.39288 2.42432 2.46792 2.57559 2.59523 2.64723 2.68571 2.72998 2.73989 2.80111 2.81930 2.84956 2.86671 2.88850 2.93128 2.95288 3.07066 3.21866 3.25585 3.26499 3.27077 3.27383 3.28318 3.28650 3.30136 3.31235 3.31377 3.32569 3.37532 3.39228 3.46827 3.47827 3.50451 3.52415 3.55476 3.82241 3.85089 3.85896 3.87461 3.93053 4.04088 4.06039 4.06848 4.08174 4.08325 4.11899 5.14404 5.15623 5.16869 5.18913 5.20971 5.24654 5.33432 5.49337 5.52452 5.53948 5.55066 5.59088 5.75309 5.76738 5.79840 5.82740 5.83980 5.87570 50.03595 50.04264 50.04910 50.05901 50.07590 50.16971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145238 0.342858 0.244556 0.429482 0.381365 0.376137 -0.716968 0.350762 -0.686214 0.331270 0.364796 0.282087 -0.695101 0.290173 -0.710817 0.233434 -0.672582 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900682 -0.001410 -0.012086 -0.023563 -0.047901 -0.014358 -1.00000 1.31484056e-01 -5.68182665e-01 -2.88580607e-01 6.24206516e+01 -9.91095675e-01 5.68150706e+01 1.89918253e-01 7.83716163e-01 5.54980478e+01 -3.9166 -0.0002 0.0005 0.0011 2.3649 5.9282 61.5707 64.9186 102.3426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.5704 64.9180 102.3425 112.0953 117.9351 134.7765 165.3540 187.7624 214.8059 236.3823 297.9388 306.9229 334.5434 383.4876 442.2761 459.9075 498.2882 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0.105429e+01 0.022960 0.052868 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.457963e+06 5.660830 13.034544 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3342 -1.4442 -0.7335 1.6539 -63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610 -7.1210 2.0958 5.0252 -4.4470 0.2628 3.4610 20.6760 -14.5038 -12.2760 2.8613 -3.1506 9.1865 -14.7374 -1.7344 -6.9823 -10.5098 -858.2918 -428.5511 -321.2902 -37.4437 29.4203 -10.4276 29.4557 -1.5741 14.4483 -170.5948 -182.9223 -140.4171 -16.0744 -15.1351 -1.4138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007834 1.648E-9 2.485E-5 0.1386094 0.1517354 -458.149048 -458.1481038 -458.2002501 -6.1151223,3.3827382,2.7323841,0.1851427,-2.4397214,-2.3790845 C01 [X(H11O6)] 0.105901 0.6054246 -0.2136455 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-0.000003478 -0.000016522 -0.000009620 -0.000046954 -0.000004449 0.000053779 -0.000010244 0.000003355 0.000000784 0.000005277 -0.000015638 -0.000001956 0.000003944 0.000004151 -0.000003100 0.000021537 0.000025391 0.000019458 -0.000005515 -0.000007447 -0.000023186 0.000024265 0.000006882 0.000003560 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6732,.6357,-1.1184;.5063,1.1134,.6535;1.0892,1.0729,-1.8665;-.8792,1.0935,-1.1108;.2724,-1.0465,-1.1023;2.0097,-.1609,-.1963;-1.8658,-.8189,.9151;-2.0952,-.1301,.2628;.3128,1.0556,1.615;-.4262,.422,1.6366;-1.2493,-1.389,.413;2.1067,-.2851,1.2971;.1378,-1.972,-.7623;.933,-2.0762,-.2206;-1.8459,1.3588,-.9586;-1.7786,2.101,-.3503;2.5159,-.6488,.4991; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6732,.6357,-1.1184;.5063,1.1134,.6535;1.0892,1.0729,-1.8665;-.8792,1.0935,-1.1108;.2724,-1.0465,-1.1023;2.0097,-.1609,-.1963;-1.8658,-.8189,.9151;-2.0952,-.1301,.2628;.3128,1.0556,1.615;-.4262,.422,1.6366;-1.2493,-1.389,.413;2.1067,-.2851,1.2971;.1378,-1.972,-.7623;.933,-2.0762,-.2206;-1.8459,1.3588,-.9586;-1.7786,2.101,-.3503;2.5159,-.6488,.4991; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF1 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7757576856 17 17 17 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) -0.0162613539 0.000000 1.842740 0.000000 0.961127 2.586837 0.000000 1.618499 2.243368 2.108567 0.000000 1.729413 2.793357 2.396449 2.430224 0.000000 1.808628 2.146157 2.271362 3.279551 2.150231 0.000000 3.563347 3.070610 4.477481 2.955473 2.948516 4.085001 0.000000 3.187215 2.909738 4.015156 2.205136 2.882570 4.130605 0.976014 0.000000 2.788877 0.982490 3.567058 2.975299 3.435787 2.764037 2.957997 3.005474 0.000000 2.973972 1.521179 3.871911 2.864326 3.185368 3.103655 2.032922 2.231092 0.973661 0.000000 3.184425 3.066187 4.089655 2.936255 2.174652 3.535570 0.978343 1.524138 3.140196 2.335450 0.000000 2.955903 2.220627 3.589901 4.076012 3.114735 1.501615 4.026331 4.330108 2.261984 2.651575 3.641799 0.000000 2.685831 3.414645 3.375748 3.248534 0.995106 2.665441 2.856165 3.070817 3.853398 3.435730 1.909263 3.311089 0.000000 2.868515 3.334634 3.556734 3.758173 1.508045 2.197374 3.271697 3.632011 3.682740 3.396764 2.374076 2.624703 0.967840 0.000000 2.625726 2.862143 3.085627 1.013980 3.208390 4.213825 2.872867 1.941816 3.372739 3.102920 3.128499 4.838752 3.881755 4.479602 0.000000 2.957795 2.683978 3.402992 1.549998 3.831376 4.414870 3.183487 2.335351 3.054385 2.931848 3.611483 4.847973 4.520168 4.981903 0.961989 0.000000 2.768014 2.677269 3.255091 4.141746 2.784943 0.988859 4.404655 4.646214 3.000672 3.331161 3.838194 0.967755 2.999536 2.249645 5.018057 5.169711 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2856,-.6877,-1.2825;-.1359,-1.3372,.4355;-.4501,-1.1234,-2.1233;1.3207,-.6021,-1.1042;-.4957,1.0108,-1.0342;-1.8978,-.5222,-.4796;1.3832,1.2105,1.2293;1.8989,.7397,.5474;-.0684,-1.3601,1.4154;.3998,-.5282,1.607;.6591,1.6116,.7078;-2.1758,-.6571,.9899;-.7234,1.8684,-.5837;-1.554,1.6232,-.1515;2.3,-.552,-.8459;2.4353,-1.3553,-.3341;-2.6064,-.3365,.1847; 2.0380562 1.3713365 1.2850353 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783358577 -458.300783359 1 4.568452624556e+02 -1.686292813826e+03 4.753872716800e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT42.300S Tue Jul 18 13:24:18 2023 -18.96801 -18.96162 -18.96039 -18.96010 -18.95590 -18.91696 -0.86285 -0.85382 -0.84798 -0.84495 -0.83755 -0.76672 -0.37565 -0.36753 -0.36432 -0.36062 -0.35789 -0.28359 -0.25554 -0.25142 -0.24170 -0.23360 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15217 -0.12475 -0.12268 0.14686 0.18289 0.19587 0.21239 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29773 0.31346 0.31965 0.32267 0.33876 0.34537 0.34984 0.35551 0.36321 0.36882 0.37934 0.38985 0.39198 0.40075 0.40196 0.42099 0.42923 0.45184 0.46569 0.52581 0.54017 0.56320 0.57505 0.60714 0.65613 0.66995 0.67366 0.68056 0.68402 0.70586 0.73286 0.74672 0.75648 0.78501 0.79934 1.07620 1.09431 1.10888 1.12355 1.13008 1.14851 1.15556 1.16144 1.17093 1.17998 1.19018 1.19138 1.20828 1.22986 1.24649 1.25829 1.26868 1.32964 1.36719 1.40447 1.40880 1.42802 1.43295 1.46229 1.47085 1.50797 1.53044 1.53992 1.54592 1.57997 1.59116 1.61650 1.61848 1.67693 1.70084 1.70979 1.72295 1.75375 1.77326 1.79782 1.84443 1.88311 1.89428 1.92489 1.95575 1.97226 2.07191 2.18402 2.20557 2.22288 2.25918 2.33884 2.39288 2.42432 2.46792 2.57559 2.59523 2.64723 2.68571 2.72998 2.73989 2.80111 2.81930 2.84956 2.86671 2.88850 2.93128 2.95288 3.07066 3.21866 3.25585 3.26499 3.27077 3.27383 3.28318 3.28650 3.30136 3.31235 3.31377 3.32569 3.37532 3.39228 3.46827 3.47827 3.50451 3.52415 3.55476 3.82241 3.85089 3.85896 3.87461 3.93053 4.04088 4.06039 4.06848 4.08174 4.08325 4.11899 5.14404 5.15623 5.16869 5.18913 5.20971 5.24654 5.33432 5.49337 5.52452 5.53948 5.55066 5.59088 5.75309 5.76738 5.79840 5.82740 5.83980 5.87570 50.03595 50.04264 50.04910 50.05901 50.07590 50.16971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145239 0.342858 0.244557 0.429483 0.381365 0.376137 -0.716968 0.350762 -0.686214 0.331270 0.364796 0.282087 -0.695101 0.290173 -0.710818 0.233434 -0.672582 -1.00000 0.3342 -1.4442 -0.7335 1.6539 -63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610 -7.1210 2.0958 5.0252 -4.4470 0.2628 3.4610 20.6760 -14.5038 -12.2761 2.8613 -3.1506 9.1865 -14.7374 -1.7344 -6.9823 -10.5097 -858.2918 -428.5511 -321.2901 -37.4437 29.4203 -10.4277 29.4557 -1.5741 14.4483 -170.5948 -182.9223 -140.4171 -16.0744 -15.1351 -1.4138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007834 RMSD=2.252e-09 Dipole=0.1059013,0.6054245,-0.2136452 Quadrupole=-6.1151214,3.3827381,2.7323833,0.1851424,-2.4397238,-2.3790854 PG=C01 [X(H11O6)] 0 0.6732092097 0.6357275752 -1.1184246331 0 0.5062953614 1.1133854833 0.6534877559 0 1.0892108321 1.0728823414 -1.8664915792 0 -0.8791842073 1.0934993 -1.11081151 0 0.2724244718 -1.0465274249 -1.1023384692 0 2.0096963729 -0.1608608211 -0.1962612398 0 -1.8657535317 -0.8188627156 0.9151134283 0 -2.0952038947 -0.1300559468 0.2628091427 0 0.3128241986 1.055622592 1.615006802 0 -0.4261803033 0.4220441988 1.6366057056 0 -1.2492639106 -1.3889518367 0.4130231391 0 2.1067160162 -0.2850607925 1.2970605162 0 0.137806053 -1.9719932143 -0.7622997773 0 0.9330342543 -2.0762352621 -0.2205802586 0 -1.8459209765 1.3588223218 -0.9585619598 0 -1.7786012007 2.1010326803 -0.3502735996 0 2.5159099858 -0.6488213429 0.4990697572 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6732,.6357,-1.1184;.5063,1.1134,.6535;1.0892,1.0729,-1.8665;-.8792,1.0935,-1.1108;.2724,-1.0465,-1.1023;2.0097,-.1609,-.1963;-1.8658,-.8189,.9151;-2.0952,-.1301,.2628;.3128,1.0556,1.615;-.4262,.422,1.6366;-1.2493,-1.389,.413;2.1067,-.2851,1.2971;.1378,-1.972,-.7623;.933,-2.0762,-.2206;-1.8459,1.3588,-.9586;-1.7786,2.101,-.3503;2.5159,-.6488,.4991; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF1 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7757576856 17 17 17 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) -0.0162613539 0.000000 1.842740 0.000000 0.961127 2.586837 0.000000 1.618499 2.243368 2.108567 0.000000 1.729413 2.793357 2.396449 2.430224 0.000000 1.808628 2.146157 2.271362 3.279551 2.150231 0.000000 3.563347 3.070610 4.477481 2.955473 2.948516 4.085001 0.000000 3.187215 2.909738 4.015156 2.205136 2.882570 4.130605 0.976014 0.000000 2.788877 0.982490 3.567058 2.975299 3.435787 2.764037 2.957997 3.005474 0.000000 2.973972 1.521179 3.871911 2.864326 3.185368 3.103655 2.032922 2.231092 0.973661 0.000000 3.184425 3.066187 4.089655 2.936255 2.174652 3.535570 0.978343 1.524138 3.140196 2.335450 0.000000 2.955903 2.220627 3.589901 4.076012 3.114735 1.501615 4.026331 4.330108 2.261984 2.651575 3.641799 0.000000 2.685831 3.414645 3.375748 3.248534 0.995106 2.665441 2.856165 3.070817 3.853398 3.435730 1.909263 3.311089 0.000000 2.868515 3.334634 3.556734 3.758173 1.508045 2.197374 3.271697 3.632011 3.682740 3.396764 2.374076 2.624703 0.967840 0.000000 2.625726 2.862143 3.085627 1.013980 3.208390 4.213825 2.872867 1.941816 3.372739 3.102920 3.128499 4.838752 3.881755 4.479602 0.000000 2.957795 2.683978 3.402992 1.549998 3.831376 4.414870 3.183487 2.335351 3.054385 2.931848 3.611483 4.847973 4.520168 4.981903 0.961989 0.000000 2.768014 2.677269 3.255091 4.141746 2.784943 0.988859 4.404655 4.646214 3.000672 3.331161 3.838194 0.967755 2.999536 2.249645 5.018057 5.169711 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2856,-.6877,-1.2825;-.1359,-1.3372,.4355;-.4501,-1.1234,-2.1233;1.3207,-.6021,-1.1042;-.4957,1.0108,-1.0342;-1.8978,-.5222,-.4796;1.3832,1.2105,1.2293;1.8989,.7397,.5474;-.0684,-1.3601,1.4154;.3998,-.5282,1.607;.6591,1.6116,.7078;-2.1758,-.6571,.9899;-.7234,1.8684,-.5837;-1.554,1.6232,-.1515;2.3,-.552,-.8459;2.4353,-1.3553,-.3341;-2.6064,-.3365,.1847; 2.0380562 1.3713365 1.2850353 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783358577 -458.300783359 1 4.568452624556e+02 -1.686292813826e+03 4.753872716800e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT438.600S Tue Jul 18 13:25:20 2023 -18.96801 -18.96162 -18.96039 -18.96010 -18.95590 -18.91696 -0.86285 -0.85382 -0.84798 -0.84495 -0.83755 -0.76672 -0.37565 -0.36753 -0.36432 -0.36062 -0.35789 -0.28359 -0.25554 -0.25142 -0.24170 -0.23360 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15217 -0.12475 -0.12268 0.14686 0.18289 0.19587 0.21239 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29773 0.31346 0.31965 0.32267 0.33876 0.34537 0.34984 0.35551 0.36321 0.36882 0.37934 0.38985 0.39198 0.40075 0.40196 0.42099 0.42923 0.45184 0.46569 0.52581 0.54017 0.56320 0.57505 0.60714 0.65613 0.66995 0.67366 0.68056 0.68402 0.70586 0.73286 0.74672 0.75648 0.78501 0.79934 1.07620 1.09431 1.10888 1.12355 1.13008 1.14851 1.15556 1.16144 1.17093 1.17998 1.19018 1.19138 1.20828 1.22986 1.24649 1.25829 1.26868 1.32964 1.36719 1.40447 1.40880 1.42802 1.43295 1.46229 1.47085 1.50797 1.53044 1.53992 1.54592 1.57997 1.59116 1.61650 1.61848 1.67693 1.70084 1.70979 1.72295 1.75375 1.77326 1.79782 1.84443 1.88311 1.89428 1.92489 1.95575 1.97226 2.07191 2.18402 2.20557 2.22288 2.25918 2.33884 2.39288 2.42432 2.46792 2.57559 2.59523 2.64723 2.68571 2.72998 2.73989 2.80111 2.81930 2.84956 2.86671 2.88850 2.93128 2.95288 3.07066 3.21866 3.25585 3.26499 3.27077 3.27383 3.28318 3.28650 3.30136 3.31235 3.31377 3.32569 3.37532 3.39228 3.46827 3.47827 3.50451 3.52415 3.55476 3.82241 3.85089 3.85896 3.87461 3.93053 4.04088 4.06039 4.06848 4.08174 4.08325 4.11899 5.14404 5.15623 5.16869 5.18913 5.20971 5.24654 5.33432 5.49337 5.52452 5.53948 5.55066 5.59088 5.75309 5.76738 5.79840 5.82740 5.83980 5.87570 50.03595 50.04264 50.04910 50.05901 50.07590 50.16971 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145239 0.342858 0.244557 0.429483 0.381365 0.376137 -0.716968 0.350762 -0.686214 0.331270 0.364796 0.282087 -0.695101 0.290173 -0.710818 0.233434 -0.672582 -1.00000 0.3342 -1.4442 -0.7335 1.6539 -63.8537 -54.6369 -51.7075 -4.4470 0.2628 3.4610 -7.1210 2.0958 5.0252 -4.4470 0.2628 3.4610 20.6760 -14.5038 -12.2761 2.8613 -3.1506 9.1865 -14.7374 -1.7344 -6.9823 -10.5097 -858.2918 -428.5511 -321.2901 -37.4437 29.4203 -10.4277 29.4557 -1.5741 14.4483 -170.5948 -182.9223 -140.4171 -16.0744 -15.1351 -1.4138 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007834 RMSD=2.252e-09 Dipole=0.1059013,0.6054245,-0.2136452 Quadrupole=-6.1151214,3.3827381,2.7323833,0.1851424,-2.4397238,-2.3790854 PG=C01 [X(H11O6)] 0 0.6732092097 0.6357275752 -1.1184246331 0 0.5062953614 1.1133854833 0.6534877559 0 1.0892108321 1.0728823414 -1.8664915792 0 -0.8791842073 1.0934993 -1.11081151 0 0.2724244718 -1.0465274249 -1.1023384692 0 2.0096963729 -0.1608608211 -0.1962612398 0 -1.8657535317 -0.8188627156 0.9151134283 0 -2.0952038947 -0.1300559468 0.2628091427 0 0.3128241986 1.055622592 1.615006802 0 -0.4261803033 0.4220441988 1.6366057056 0 -1.2492639106 -1.3889518367 0.4130231391 0 2.1067160162 -0.2850607925 1.2970605162 0 0.137806053 -1.9719932143 -0.7622997773 0 0.9330342543 -2.0762352621 -0.2205802586 0 -1.8459209765 1.3588223218 -0.9585619598 0 -1.7786012007 2.1010326803 -0.3502735996 0 2.5159099858 -0.6488213429 0.4990697572 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.6732,.6357,-1.1184;.5063,1.1134,.6535;1.0892,1.0729,-1.8665;-.8792,1.0935,-1.1108;.2724,-1.0465,-1.1023;2.0097,-.1609,-.1963;-1.8658,-.8189,.9151;-2.0952,-.1301,.2628;.3128,1.0556,1.615;-.4262,.422,1.6366;-1.2493,-1.389,.413;2.1067,-.2851,1.2971;.1378,-1.972,-.7623;.933,-2.0762,-.2206;-1.8459,1.3588,-.9586;-1.7786,2.101,-.3503;2.5159,-.6488,.4991; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF1 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7757576856 17 17 17 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) -0.0162613539 0.000000 1.842740 0.000000 0.961127 2.586837 0.000000 1.618499 2.243368 2.108567 0.000000 1.729413 2.793357 2.396449 2.430224 0.000000 1.808628 2.146157 2.271362 3.279551 2.150231 0.000000 3.563347 3.070610 4.477481 2.955473 2.948516 4.085001 0.000000 3.187215 2.909738 4.015156 2.205136 2.882570 4.130605 0.976014 0.000000 2.788877 0.982490 3.567058 2.975299 3.435787 2.764037 2.957997 3.005474 0.000000 2.973972 1.521179 3.871911 2.864326 3.185368 3.103655 2.032922 2.231092 0.973661 0.000000 3.184425 3.066187 4.089655 2.936255 2.174652 3.535570 0.978343 1.524138 3.140196 2.335450 0.000000 2.955903 2.220627 3.589901 4.076012 3.114735 1.501615 4.026331 4.330108 2.261984 2.651575 3.641799 0.000000 2.685831 3.414645 3.375748 3.248534 0.995106 2.665441 2.856165 3.070817 3.853398 3.435730 1.909263 3.311089 0.000000 2.868515 3.334634 3.556734 3.758173 1.508045 2.197374 3.271697 3.632011 3.682740 3.396764 2.374076 2.624703 0.967840 0.000000 2.625726 2.862143 3.085627 1.013980 3.208390 4.213825 2.872867 1.941816 3.372739 3.102920 3.128499 4.838752 3.881755 4.479602 0.000000 2.957795 2.683978 3.402992 1.549998 3.831376 4.414870 3.183487 2.335351 3.054385 2.931848 3.611483 4.847973 4.520168 4.981903 0.961989 0.000000 2.768014 2.677269 3.255091 4.141746 2.784943 0.988859 4.404655 4.646214 3.000672 3.331161 3.838194 0.967755 2.999536 2.249645 5.018057 5.169711 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2856,-.6877,-1.2825;-.1359,-1.3372,.4355;-.4501,-1.1234,-2.1233;1.3207,-.6021,-1.1042;-.4957,1.0108,-1.0342;-1.8978,-.5222,-.4796;1.3832,1.2105,1.2293;1.8989,.7397,.5474;-.0684,-1.3601,1.4154;.3998,-.5282,1.607;.6591,1.6116,.7078;-2.1758,-.6571,.9899;-.7234,1.8684,-.5837;-1.554,1.6232,-.1515;2.3,-.552,-.8459;2.4353,-1.3553,-.3341;-2.6064,-.3365,.1847; 2.0380562 1.3713365 1.2850353 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= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304605645017 -458.319473754342 -0.014868109326 -458.319604431946 -0.000130677604 -458.319760019631 -0.000155587685 -458.319789043953 -0.000029024322 -458.319789907002 -0.000000863049 -458.319790141255 -0.000000234254 -458.319790147070 -0.000000005815 -458.319790147115 -0.000000000045 -458.319790147193 -0.000000000078 -458.319790147 10 4.567757065538e+02 -1.686437688244e+03 4.755826952115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT756.900S Tue Jul 18 13:26:55 2023 -18.96552 -18.95945 -18.95829 -18.95826 -18.95298 -18.91331 -0.85867 -0.84963 -0.84395 -0.84071 -0.83332 -0.76248 -0.37138 -0.36382 -0.36025 -0.35642 -0.35395 -0.28029 -0.25413 -0.25014 -0.24066 -0.23219 -0.21731 -0.16688 -0.16180 -0.15679 -0.15294 -0.15024 -0.12128 -0.11912 0.14766 0.18272 0.19514 0.21105 0.22450 0.24306 0.25031 0.25610 0.25853 0.28467 0.29267 0.29682 0.31062 0.31680 0.32081 0.33587 0.34456 0.35068 0.35301 0.36115 0.36766 0.37879 0.38812 0.38967 0.39689 0.40223 0.42124 0.42363 0.44279 0.45853 0.51111 0.52739 0.54307 0.56429 0.59174 0.62200 0.63794 0.64677 0.65361 0.66044 0.66511 0.67346 0.69294 0.70978 0.71973 0.73103 0.74041 0.75843 0.77319 0.78309 0.80388 0.83448 0.87220 0.87982 0.90868 0.92671 0.95038 0.95958 0.97244 0.98188 1.00560 1.01046 1.02095 1.04123 1.04363 1.05166 1.05413 1.06973 1.08508 1.09077 1.10477 1.11295 1.12109 1.12325 1.14296 1.15415 1.15749 1.16957 1.17091 1.18872 1.19556 1.20474 1.22247 1.23722 1.25148 1.26081 1.26710 1.28796 1.29839 1.30820 1.33342 1.34505 1.36409 1.39193 1.41373 1.44453 1.45168 1.46487 1.48220 1.49792 1.50926 1.52071 1.54820 1.57254 1.58993 1.60912 1.62387 1.63397 1.64409 1.67275 1.71083 1.71966 1.73240 1.74189 1.78313 1.79343 1.81590 1.83054 1.91636 1.93424 2.02104 2.03248 2.08312 2.11223 2.12005 2.16618 2.18381 2.21922 2.26714 2.31982 2.38736 2.49564 2.64529 2.80730 2.83270 2.84098 2.87916 2.89074 2.91884 2.96191 2.98681 3.00253 3.04713 3.12851 3.23444 3.24259 3.26716 3.29372 3.34168 3.35839 3.37218 3.41657 3.42447 3.44253 3.47493 3.49915 3.54928 3.55039 3.56297 3.58366 3.60385 3.61265 3.62839 3.63204 3.67090 3.68236 3.69826 3.70648 3.71541 3.73926 3.75247 3.75637 3.78401 3.90754 3.98256 4.04360 4.06582 4.11174 4.12823 4.15972 4.20241 4.23717 4.26998 4.27542 4.29572 4.29879 4.32004 4.32931 4.35240 4.38876 4.44799 4.46750 4.49164 4.54435 4.57378 4.61049 4.79734 4.81416 4.85535 4.89884 4.91384 4.95645 4.97222 5.03739 5.07487 5.09698 5.13544 5.15995 5.16594 5.17039 5.17382 5.18479 5.25700 5.29926 5.31182 5.32413 5.33280 5.34614 5.35765 5.37390 5.39165 5.40596 5.42331 5.42776 5.43867 5.44913 5.47726 5.48854 5.51761 5.52449 5.56483 5.58085 5.58862 5.59349 5.61091 5.61812 5.63006 5.64108 5.67177 5.71995 5.72899 5.74518 5.75818 5.76243 5.76920 5.77799 5.78842 5.80045 5.82713 5.86170 5.86947 5.90266 5.96122 5.96815 6.06027 6.11443 7.02416 7.09134 7.11706 7.13689 7.14731 7.17896 7.18467 7.19944 7.21103 7.22890 7.30888 14.48835 14.50119 14.51659 14.51943 14.52424 14.53198 14.53696 14.53944 14.54612 14.55361 14.57885 14.58854 14.58949 14.59709 14.60796 14.62877 14.68787 14.71856 14.79068 14.80029 14.81653 14.82209 14.83345 14.86022 15.15539 15.20780 15.24655 15.25281 15.25836 15.26516 50.16080 50.17276 50.18432 50.19208 50.20590 50.30086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.098976 0.382426 0.191120 0.511903 0.418366 0.441124 -0.717773 0.336428 -0.747163 0.335657 0.366738 0.281750 -0.721730 0.272931 -0.722172 0.200414 -0.731042 -1.00000 0.3410 -1.2699 -0.6130 1.4508 -62.8436 -54.1326 -51.1176 -4.1933 0.2150 3.1824 -6.8124 1.8986 4.9137 -4.1933 0.2150 3.1824 19.4705 -13.5103 -10.9242 2.6289 -2.5100 8.7517 -13.6793 -1.4535 -6.2683 -10.2436 -841.5542 -423.8169 -318.6336 -35.9585 27.4482 -10.3571 26.9587 -1.3075 13.7240 -171.2517 -180.9056 -138.4104 -15.5446 -14.2176 -0.2411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197901 RMSD=3.340e-09 Dipole=0.0740381,0.5374689,-0.1772849 Quadrupole=-5.8452111,3.1223373,2.7228738,0.1709917,-2.2874985,-2.2163019 PG=C01 [X(H11O6)] 0 0.6732092097 0.6357275752 -1.1184246331 0 0.5062953614 1.1133854833 0.6534877559 0 1.0892108321 1.0728823414 -1.8664915792 0 -0.8791842073 1.0934993 -1.11081151 0 0.2724244718 -1.0465274249 -1.1023384692 0 2.0096963729 -0.1608608211 -0.1962612398 0 -1.8657535317 -0.8188627156 0.9151134283 0 -2.0952038947 -0.1300559468 0.2628091427 0 0.3128241986 1.055622592 1.615006802 0 -0.4261803033 0.4220441988 1.6366057056 0 -1.2492639106 -1.3889518367 0.4130231391 0 2.1067160162 -0.2850607925 1.2970605162 0 0.137806053 -1.9719932143 -0.7622997773 0 0.9330342543 -2.0762352621 -0.2205802586 0 -1.8459209765 1.3588223218 -0.9585619598 0 -1.7786012007 2.1010326803 -0.3502735996 0 2.5159099858 -0.6488213429 0.4990697572