Gaussian 16 GINC-CIBELES21 LAMSABHI Optimization 6Agua-solo CONF31 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.4999,-1.7768,.7173;-.7395,-1.6697,-.2207;-.9453,-1.0347,1.1604;1.9736,.4505,.1632;-.9212,-.0304,-1.7153;2.487,-1.6936,.0748;-1.7066,.6885,1.5032;-1.4346,1.147,.6911;-.623,1.5953,-.9274;-.7189,2.4055,-1.4309;-2.6643,.6896,1.4987;.3357,1.5545,-.634;-1.0706,-.9719,-1.9151;-1.9909,-1.0417,-2.1715;1.8215,1.404,-.084;1.9663,1.8943,.7276;2.0526,-1.0901,.6793;1.1166,-1.415,.7607; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212850/Gau-2211.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212850/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF31 #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 6Agua-solo CONF31 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 9 10 12 15 14 16 18 0.974 0.9723 1.657 1.8621 1.9148 0.9967 1.6266 1.8309 0.9741 0.9583 0.9715 0.9577 1.8653 0.9587 1.0034 1.5915 0.9579 0.9592 0.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 3 3 8 7 5 5 5 8 8 10 2 2 5 4 4 12 4 4 6 1 1 1 2 3 7 7 7 8 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 13 7 8 11 11 9 8 10 12 10 12 12 5 14 14 12 16 16 6 18 18 104.0146 103.9573 105.5654 163.9931 161.9085 99.4287 113.4425 105.9838 163.864 95.1149 120.5342 104.2026 127.9722 98.7582 106.4652 98.5245 112.774 105.8275 108.5863 104.8414 112.646 114.73 106.847 105.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 A30 A31 A32 15 9 9 1 15 9 9 1 4 5 12 18 4 5 12 18 17 13 15 17 17 13 15 17 5 1 1 9 5 1 1 9 -1 -1 -1 -1 -2 -2 -2 -2 177.2436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.4464 175.8059 171.3813 186.6808 177.8556 181.6874 182.6409 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 3 18 2 18 2 2 3 3 1 1 1 1 8 8 10 10 12 12 5 5 8 8 10 10 12 12 16 16 3 11 7 7 7 1 1 1 1 1 1 1 1 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 7 7 8 8 8 2 2 3 3 17 17 17 17 13 13 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 8 8 9 9 9 13 13 7 7 4 6 4 6 5 14 8 11 2 14 2 14 2 14 4 16 4 16 4 16 6 18 6 18 9 9 5 10 12 46.0851 -64.22 -32.339 76.7835 61.2811 -59.1812 -46.5712 -167.0335 -5.4243 -116.6494 -6.0647 106.0374 -36.654 77.3053 -176.511 -62.5517 62.5391 176.4983 -32.4392 -147.0637 64.3433 -50.2812 -161.7399 83.6356 99.4217 -17.3213 -142.0771 101.1799 -10.6152 -128.4589 46.4768 -177.7222 -58.7731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 297.3665291450 18 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= 204 RedAO= T EigKep= 3.55D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00139 0.00238 0.00431 0.00581 0.00674 0.01003 0.01143 0.01501 0.01611 0.02070 0.02427 0.02699 0.02959 0.03554 0.04001 0.04811 0.05099 0.05446 0.05515 0.05956 0.06420 0.06647 0.06891 0.07609 0.08003 0.08516 0.08917 0.09475 0.09980 0.10654 0.11299 0.13452 0.15815 0.18488 0.19245 0.45361 0.46483 0.47857 0.49780 0.50315 0.51420 0.52539 0.55729 0.55776 0.55927 0.55973 0.57588 -7.93949117e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.84285 1.84143 3.19732 3.53622 3.59260 1.87565 3.17551 3.50967 1.84532 1.81592 1.84322 1.81590 3.53440 1.81765 1.88778 3.11891 1.81580 1.81778 1.87752 1.80960 1.85847 1.89336 2.80218 2.78324 1.80391 2.19252 1.86212 2.80631 1.61354 2.10390 1.85892 2.22549 1.75546 1.85650 1.77616 2.21196 1.86216 1.91573 1.83788 2.04302 2.14597 1.87829 1.86179 3.07730 2.87044 3.04834 2.98341 3.27798 3.17266 3.15322 3.14259 0.95891 -1.03684 -0.72740 1.24322 1.07168 -1.23163 -0.83781 -3.14112 -0.24598 -2.36550 0.04200 2.17527 -0.65696 1.65031 -3.05411 -0.74685 1.09828 -2.87764 -0.55141 -2.62170 1.10084 -0.96946 -2.82982 1.38307 1.91799 -0.24874 -2.19900 1.91746 -0.38502 -2.72584 1.02408 -2.94858 -0.84860 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00013 -0.00023 -0.00013 0.00003 -0.00035 -0.00028 0.00002 0.00000 -0.00001 -0.00000 0.00010 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00012 0.00003 0.00003 -0.00007 0.00000 0.00001 -0.00012 0.00008 0.00009 -0.00015 0.00007 -0.00026 0.00007 -0.00024 -0.00025 -0.00005 0.00020 0.00003 0.00050 -0.00024 0.00008 0.00001 -0.00020 0.00031 -0.00004 -0.00026 -0.00017 -0.00025 -0.00016 -0.00001 0.00058 0.00044 -0.00016 -0.00011 0.00036 0.00068 0.00032 0.00064 -0.00057 -0.00008 0.00054 0.00049 0.00021 -0.00028 0.00001 -0.00047 -0.00004 -0.00052 0.00018 -0.00035 0.00018 -0.00036 0.00018 -0.00035 -0.00056 -0.00036 0.00020 0.00040 -0.00108 -0.00104 0.00067 0.00095 0.00083 -0.00000 0.00002 0.00010 -0.00006 -0.00053 0.00006 -0.00041 -0.00024 0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00001 -0.00001 0.00005 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00006 0.00006 -0.00006 0.00009 -0.00002 0.00002 -0.00004 0.00004 -0.00014 0.00010 -0.00010 0.00008 0.00007 0.00018 -0.00017 0.00004 0.00009 0.00003 -0.00004 0.00008 -0.00022 -0.00006 0.00011 -0.00032 -0.00019 0.00015 0.00001 0.00009 0.00010 0.00001 -0.00009 -0.00003 0.00022 0.00020 -0.00011 -0.00005 -0.00015 -0.00009 0.00003 -0.00009 -0.00014 -0.00004 -0.00000 -0.00012 0.00019 0.00007 0.00007 -0.00005 -0.00009 -0.00012 -0.00005 -0.00008 -0.00009 -0.00012 -0.00021 -0.00000 -0.00019 0.00002 -0.00004 -0.00008 0.00017 -0.00007 0.00005 0.00001 0.00003 -0.00004 -0.00029 -0.00067 0.00009 -0.00077 -0.00051 0.00003 0.00000 -0.00001 -0.00000 0.00005 -0.00001 -0.00004 0.00009 0.00000 -0.00001 0.00002 0.00007 -0.00002 0.00006 0.00010 -0.00003 0.00002 -0.00002 0.00004 -0.00016 0.00012 -0.00005 -0.00005 -0.00003 -0.00018 0.00014 -0.00006 -0.00042 -0.00002 0.00029 0.00006 0.00045 -0.00017 -0.00014 -0.00004 -0.00009 -0.00001 -0.00022 -0.00010 -0.00016 -0.00017 -0.00006 0.00001 0.00050 0.00041 0.00006 0.00009 0.00025 0.00062 0.00017 0.00055 -0.00055 -0.00017 0.00040 0.00045 0.00021 -0.00040 0.00020 -0.00040 0.00003 -0.00057 0.00009 -0.00047 0.00013 -0.00044 0.00009 -0.00048 -0.00078 -0.00036 0.00001 0.00042 -0.00112 -0.00112 0.00084 0.00088 0.00088 1.84286 1.84145 3.19728 3.53593 3.59193 1.87574 3.17474 3.50916 1.84535 1.81592 1.84321 1.81590 3.53445 1.81763 1.88774 3.11900 1.81580 1.81777 1.87753 1.80967 1.85845 1.89342 2.80227 2.78321 1.80393 2.19250 1.86215 2.80615 1.61366 2.10385 1.85887 2.22546 1.75528 1.85664 1.77610 2.21154 1.86214 1.91602 1.83793 2.04347 2.14581 1.87815 1.86175 3.07721 2.87043 3.04812 2.98331 3.27782 3.17249 3.15316 3.14260 0.95940 -1.03643 -0.72734 1.24331 1.07193 -1.23101 -0.83763 -3.14057 -0.24653 -2.36568 0.04240 2.17572 -0.65675 1.64991 -3.05391 -0.74725 1.09831 -2.87821 -0.55132 -2.62217 1.10096 -0.96990 -2.82973 1.38260 1.91722 -0.24910 -2.19899 1.91788 -0.38613 -2.72697 1.02491 -2.94770 -0.84772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001029 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.970010e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 9 10 12 15 14 16 18 0.9752 0.9744 1.692 1.8713 1.9011 0.9926 1.6804 1.8572 0.9765 0.9609 0.9754 0.9609 1.8703 0.9619 0.999 1.6505 0.9609 0.9619 0.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 3 3 8 7 5 5 5 8 8 10 2 2 5 4 4 12 4 4 6 1 1 1 2 3 7 7 7 8 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 13 7 8 11 11 9 8 10 12 10 12 12 5 14 14 12 16 16 6 18 18 103.6826 106.4822 108.4816 160.5529 159.4677 103.3566 125.6221 106.6914 160.7898 92.4488 120.5446 106.5081 127.511 100.5805 106.3695 101.7663 126.7357 106.694 109.763 105.3026 117.0562 122.9553 107.6179 106.6729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 A31 15 9 9 1 15 9 9 4 5 12 18 4 5 12 17 13 15 17 17 13 15 5 1 1 9 5 1 1 -1 -1 -1 -1 -2 -2 -2 176.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.4642 174.657 170.9369 187.8143 181.7799 180.6662 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 3 18 2 18 2 2 3 3 1 1 1 1 8 8 10 10 12 12 5 5 8 8 10 10 12 12 16 16 3 11 7 7 1 1 1 1 1 1 1 1 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 7 7 8 8 2 2 3 3 17 17 17 17 13 13 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 8 8 9 9 13 13 7 7 4 6 4 6 5 14 8 11 2 14 2 14 2 14 4 16 4 16 4 16 6 18 6 18 9 9 5 10 54.9412 -59.4064 -41.6767 71.2314 61.4029 -70.5674 -48.0027 -179.973 -14.0936 -135.5334 2.4067 124.6341 -37.6408 94.556 -174.9879 -42.7911 62.9266 -164.8767 -31.5934 -150.2124 63.0732 -55.5458 -162.1367 79.2443 109.893 -14.2516 -125.9932 109.8622 -22.06 -156.1793 58.6753 -168.9411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0143613830 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.4999,-1.7768,.7173;-.7395,-1.6697,-.2207;-.9453,-1.0347,1.1604;1.9737,.4505,.1632;-.9212,-.0304,-1.7153;2.487,-1.6936,.0748;-1.7066,.6885,1.5032;-1.4346,1.147,.6911;-.623,1.5953,-.9274;-.7189,2.4055,-1.4309;-2.6643,.6896,1.4987;.3357,1.5545,-.634;-1.0706,-.9719,-1.9151;-1.9909,-1.0417,-2.1715;1.8215,1.404,-.084;1.9663,1.8943,.7276;2.0526,-1.0901,.6793;1.1166,-1.415,.7607; 0.000000 0.974022 0.000000 0.972338 1.533906 0.000000 3.374356 3.464647 3.423539 0.000000 3.024061 2.225789 3.046088 3.484202 0.000000 3.056351 3.240121 3.659721 2.206471 4.193594 0.000000 2.855055 3.076992 1.914776 3.923846 3.390040 5.030009 0.000000 3.069739 3.041122 2.284655 3.518559 2.727747 4.881431 0.971497 0.000000 3.753825 3.342605 3.373364 3.040133 1.830949 4.636079 2.811500 1.865281 0.000000 4.706828 4.251111 4.312876 3.689531 2.460712 5.417300 3.540191 2.568841 0.958706 0.000000 3.373190 3.496731 2.458165 4.832287 3.726418 5.851747 0.957688 1.540574 3.297395 3.912938 0.000000 3.690804 3.423804 3.400730 2.130107 2.293608 3.959925 3.080389 2.248555 1.003382 1.572001 3.781010 0.000000 2.811253 1.862135 3.078679 3.950970 0.974085 4.139710 3.853105 3.378601 2.786859 3.430033 4.117565 3.162585 0.000000 3.332964 2.401239 3.492086 4.836832 1.541200 5.051963 4.071598 3.646169 3.220662 3.748282 4.113516 3.810150 0.957862 0.000000 4.018493 4.003110 3.892411 0.996713 3.498639 3.172281 3.934269 3.356926 2.592928 3.044728 4.810083 1.591461 4.166811 4.987314 0.000000 4.422582 4.574136 4.152579 1.550250 4.243745 3.683822 3.942807 3.482237 3.087524 3.482881 4.846422 2.151361 4.941883 5.717020 0.959200 0.000000 2.643543 2.990302 3.036810 1.626643 3.962340 0.958291 4.239559 4.143164 4.117215 4.934862 5.107633 3.415639 4.061941 4.947643 2.618489 2.986045 0.000000 1.657033 2.114961 2.134453 2.138150 3.492843 1.557593 3.598109 3.616312 3.864924 4.771588 4.389661 3.372418 3.484251 4.288754 3.026087 3.416840 0.994165 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.144,-1.9231,.4569;-.5849,-1.6879,-.3791;-.55,-1.3304,1.1121;1.9485,.661,-.1176;-1.2233,.1472,-1.4651;2.6203,-1.3537,-.7161;-1.3719,.198,1.9213;-1.3196,.8197,1.1767;-.9113,1.638,-.449;-1.183,2.5038,-.7583;-2.3052,.0787,2.1001;.0875,1.6692,-.3578;-1.3272,-.7574,-1.8112;-2.2709,-.898,-1.8956;1.6633,1.6158,-.1417;1.932,1.9739,.7066;2.2714,-.9227,.0655;1.4064,-1.3725,.2598; 1.5601795 1.3871780 1.1984136 -19.14514 -19.13241 -19.13125 -19.13016 -19.12036 -19.10847 -1.04251 -1.02541 -1.02331 -1.02180 -1.00715 -0.99335 -0.56689 -0.54664 -0.54521 -0.54310 -0.53359 -0.52031 -0.45008 -0.42883 -0.40393 -0.39916 -0.39388 -0.36891 -0.34574 -0.32980 -0.32617 -0.32401 -0.32116 -0.30581 -0.00659 0.03202 0.03826 0.04143 0.06176 0.09760 0.11259 0.11672 0.12250 0.13312 0.14369 0.14517 0.15524 0.16543 0.16699 0.18780 0.19559 0.19897 0.20682 0.22052 0.23172 0.24119 0.24426 0.24981 0.26599 0.26858 0.27533 0.28623 0.29598 0.30596 0.31544 0.36380 0.37314 0.40996 0.41593 0.43611 0.48210 0.48616 0.50763 0.51326 0.53968 0.54973 0.57806 0.59240 0.60354 0.62474 0.62860 0.64251 0.89937 0.91510 0.93658 0.96210 0.97927 0.99021 1.01563 1.02153 1.03115 1.03435 1.03819 1.06451 1.07130 1.07758 1.07993 1.09326 1.09927 1.11649 1.19282 1.22463 1.23164 1.24605 1.27594 1.28772 1.30237 1.32373 1.34639 1.35277 1.36671 1.37846 1.39692 1.43742 1.45734 1.48101 1.49422 1.53887 1.56456 1.58528 1.61983 1.62866 1.66144 1.66654 1.69205 1.70942 1.74851 1.76739 1.82300 1.83912 2.00397 2.01499 2.02311 2.02643 2.04423 2.20851 2.26679 2.28184 2.30410 2.31290 2.35488 2.41845 2.50606 2.51363 2.54036 2.55214 2.57681 2.64539 2.67414 2.69832 2.75116 2.75719 2.77218 2.81094 3.05060 3.07943 3.09822 3.10951 3.12130 3.13055 3.14102 3.15223 3.16661 3.17612 3.18104 3.21663 3.30095 3.30841 3.31179 3.32401 3.32698 3.37463 3.63646 3.67547 3.69711 3.71780 3.74211 3.78155 3.88438 3.89453 3.89859 3.91720 3.92854 3.94582 4.97275 4.98099 4.99432 5.01105 5.02017 5.03840 5.34853 5.35620 5.37558 5.39892 5.45313 5.49231 5.65383 5.66465 5.67779 5.68396 5.70025 5.71513 49.85895 49.87718 49.88678 49.91091 49.93277 49.95920 1-A. -2.9275 2.7735 -0.7552 4.1028 -30.1548 -39.4609 -44.0521 -2.0095 -0.5403 3.0201 7.7344 -1.5716 -6.1628 -2.0095 -0.5403 3.0201 -33.6877 33.0780 1.4218 -3.9066 -4.4565 -4.6742 -4.9280 1.8195 -6.1045 13.3486 -484.2316 -454.2191 -385.9860 2.1191 -23.0666 -29.3816 13.8645 -6.1785 -12.7682 -149.6153 -101.7052 -129.5780 35.2544 17.8922 3.0999 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5029,-1.8018,.7128;-.788,-1.718,-.216;-.9797,-1.0829,1.1661;2.0112,.4817,.1451;-1.0182,-.0171,-1.7175;2.6015,-1.7866,.2485;-1.7211,.6387,1.4832;-1.5074,1.1297,.6679;-.6625,1.6248,-.9256;-.7779,2.4414,-1.4205;-2.6428,.823,1.6828;.2947,1.6011,-.6407;-1.1197,-.9711,-1.8994;-1.9189,-1.0685,-2.424;1.8433,1.4297,-.096;2.0921,1.9375,.6821;2.083,-1.1071,.6877;1.1517,-1.4491,.7408; 0.000000 0.975192 0.000000 0.974440 1.533001 0.000000 3.443426 3.578303 3.526427 0.000000 3.058951 2.280468 3.074472 3.590982 0.000000 3.138978 3.421866 3.763246 2.346060 4.483114 0.000000 2.834340 3.051495 1.901120 3.968008 3.341866 5.107966 0.000000 3.099150 3.067233 2.328601 3.615798 2.691519 5.056067 0.975389 0.000000 3.801495 3.419548 3.436179 3.098666 1.857236 4.865125 2.809792 1.870325 0.000000 4.757284 4.330315 4.376318 3.751111 2.488016 5.664081 3.545495 2.571799 0.961858 0.000000 3.522761 3.674557 2.581802 4.913337 3.860950 6.030774 0.960934 1.553443 3.371651 3.965784 0.000000 3.748049 3.516933 3.477411 2.194763 2.345559 4.193835 3.082248 2.276443 0.998969 1.569941 3.825290 0.000000 2.809668 1.871288 3.070685 4.011649 0.976504 4.373345 3.794004 3.339805 2.809977 3.462887 4.286074 3.193930 0.000000 3.518852 2.564365 3.710901 4.944570 1.554324 5.300147 4.268408 3.815875 3.328303 3.824740 4.579032 3.899607 0.960879 0.000000 4.074470 4.104350 3.984370 0.992550 3.593051 3.322359 3.977953 3.449729 2.646677 3.106139 4.863854 1.650455 4.218442 5.080745 0.000000 4.551653 4.739639 4.335123 1.553839 4.387750 3.783687 4.107221 3.689115 3.204726 3.593286 4.966197 2.256902 5.043823 5.896779 0.961927 0.000000 2.677662 3.071175 3.099882 1.680407 4.073093 0.960941 4.260476 4.230211 4.195646 5.022064 5.200849 3.506693 4.119315 5.069378 2.665934 3.044664 0.000000 1.691951 2.179439 2.203976 2.195797 3.577998 1.567918 3.628044 3.704885 3.939128 4.850836 4.521936 3.456384 3.515448 4.425933 3.076713 3.515268 0.993538 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1147,-1.9505,.4206;-.6071,-1.7378,-.3938;-.5453,-1.401,1.1004;1.9755,.7266,-.1462;-1.3309,.1613,-1.4283;2.7907,-1.4169,-.641;-1.3601,.1122,1.9131;-1.3828,.7698,1.1931;-.9677,1.6627,-.397;-1.2694,2.5323,-.6764;-2.2273,.1262,2.327;.0266,1.7208,-.3206;-1.3777,-.7476,-1.7821;-2.2606,-.8573,-2.145;1.6669,1.67,-.1447;2.0332,2.0556,.6569;2.3203,-.9091,.0255;1.4621,-1.3815,.1907; 1.5406208 1.3606945 1.1575812 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.15177326e+00 1.09117905e+00 -2.97131666e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001296298 -0.001379607 0.001552792 -0.001071685 -0.000213748 -0.002509760 -0.002008714 0.001736067 0.001631237 0.000773377 -0.000322459 0.000491312 -0.000326105 0.003726935 0.000086740 0.002366072 -0.002973202 -0.001316209 0.003145384 -0.003577003 0.002279647 0.000144006 0.002598174 -0.003734453 -0.001347394 -0.002953456 0.001238334 -0.000626596 0.002740495 -0.001755805 -0.003995131 0.000877649 0.000752554 0.000581353 0.001178843 -0.000483893 0.002562837 -0.003416220 0.001848793 -0.003382826 -0.000411502 -0.002303178 0.000010639 0.000070885 -0.001377424 0.001584058 0.002279155 0.002521749 0.000901985 0.001573121 0.000908304 -0.000607557 -0.001534128 0.000169258 0.003995131 0.001956185 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842524096823 -458.842524674452 -0.000000577629 -458.842524669664 0.000000004788 -458.842524684866 -0.000000015203 -458.842524684985 -0.000000000119 -458.842524684997 -0.000000000012 -458.842524685 6 4.573805063617e+02 -1.674126704203e+03 4.636902905079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT3453.500S Fri Sep 30 02:11:37 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.667143 0.352018 0.345619 0.416834 0.359695 0.263689 -0.623416 0.352863 -0.754338 0.300949 0.262554 0.432863 -0.623475 0.259484 -0.665083 0.256583 -0.696665 0.426967 -0.00000 -19.14589 -19.12908 -19.12824 -19.12766 -19.11563 -19.10169 -1.03867 -1.01925 -1.01747 -1.01602 -1.00193 -0.98616 -0.56389 -0.54352 -0.54285 -0.53996 -0.52721 -0.51195 -0.44453 -0.42540 -0.39901 -0.39692 -0.38543 -0.36006 -0.34475 -0.32591 -0.32164 -0.32109 -0.31585 -0.29968 -0.00354 0.03479 0.04057 0.04105 0.06251 0.09964 0.11452 0.11816 0.12673 0.12935 0.14233 0.14556 0.16194 0.16489 0.16884 0.18936 0.19943 0.20318 0.21340 0.22003 0.22986 0.23937 0.24495 0.25536 0.26845 0.27488 0.27785 0.28013 0.29273 0.30567 0.31157 0.35363 0.35834 0.38148 0.41147 0.43366 0.49143 0.49460 0.50183 0.51698 0.54192 0.55798 0.56974 0.59103 0.60586 0.60886 0.62513 0.64279 0.90821 0.92704 0.94138 0.96045 0.99685 0.99946 1.01203 1.02001 1.02940 1.03386 1.03750 1.06091 1.07253 1.07491 1.08037 1.08863 1.08943 1.11739 1.19959 1.22817 1.23513 1.26251 1.29042 1.30471 1.31901 1.32625 1.34800 1.34992 1.36697 1.37223 1.40500 1.42907 1.44332 1.47109 1.49265 1.52342 1.54243 1.57314 1.61120 1.61982 1.65572 1.67245 1.69034 1.71198 1.76089 1.76423 1.82980 1.83811 2.00652 2.01480 2.02654 2.03032 2.03959 2.21636 2.25409 2.28487 2.30236 2.31253 2.33088 2.40422 2.44353 2.46675 2.49783 2.50863 2.52426 2.63823 2.65317 2.69450 2.73896 2.74200 2.75550 2.79221 3.05873 3.08783 3.09517 3.10955 3.12637 3.13186 3.13823 3.14622 3.16031 3.16957 3.19603 3.21674 3.29540 3.30575 3.31194 3.31641 3.33501 3.36696 3.66469 3.68372 3.70016 3.71757 3.72767 3.76350 3.88111 3.89292 3.89455 3.91117 3.92630 3.93800 4.96805 4.97903 4.98940 4.99246 5.00989 5.03311 5.36007 5.36452 5.37461 5.39630 5.45893 5.47584 5.64130 5.64930 5.65501 5.67642 5.68539 5.69284 49.85827 49.87103 49.88392 49.90615 49.92772 49.95243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.654368 0.346089 0.341407 0.413946 0.356178 0.269636 -0.633498 0.348805 -0.730228 0.297826 0.273851 0.425158 -0.636168 0.271189 -0.664219 0.257645 -0.700178 0.416927 -0.00000 -1.10809625e+00 1.19441676e+00 -2.58427009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8165 3.0359 -0.6569 4.1930 -28.7267 -38.5362 -40.6001 -3.2352 -0.1208 3.9750 7.2276 -2.5819 -4.6457 -3.2352 -0.1208 3.9750 -23.5863 33.8996 1.9991 -2.2147 -2.7201 -5.2879 -15.4034 0.9312 -5.2145 11.5311 -490.0496 -463.9889 -343.1162 -10.8477 -18.9965 -31.9235 16.6417 -5.9090 -2.0606 -143.3440 -88.1257 -130.7220 40.3272 18.2255 3.8559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8425247 9.493E-9 1.365E-5 4.0977988,-0.2558862,-3.8419126,-3.365727,2.6539918,1.6098723 C01 [X(H12O6)] -0.8563322 1.2152012 -0.7150345 -0.000010723 -0.000014379 -0.000015878 -0.000005257 0.000002979 -0.000001077 -0.000005615 0.000020414 0.000023633 -0.000006962 -0.000048589 0.000014096 -0.000002623 0.000015361 -0.000010568 -0.000004864 -0.000007924 0.000000582 0.000025378 -0.000019162 -0.000010282 -0.000029216 0.000002115 -0.000004426 0.000022923 -0.000013218 0.000007712 -0.000007052 -0.000002826 -0.000001794 0.000001303 0.000003188 0.000003073 -0.000003226 0.000003073 -0.000005446 0.000011555 0.000010282 0.000000505 -0.000003851 -0.000009666 0.000009761 -0.000009771 0.000022278 0.000002337 0.000006185 -0.000000363 -0.000002179 0.000025857 0.000018581 -0.000001613 -0.000004041 0.000017856 -0.000008435 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5029,-1.8018,.7128;-.788,-1.718,-.216;-.9797,-1.0829,1.1661;2.0112,.4817,.1451;-1.0182,-.0171,-1.7175;2.6015,-1.7866,.2485;-1.7211,.6387,1.4832;-1.5074,1.1297,.6679;-.6625,1.6248,-.9256;-.7779,2.4414,-1.4205;-2.6428,.823,1.6828;.2947,1.6011,-.6407;-1.1197,-.9711,-1.8994;-1.9189,-1.0685,-2.424;1.8433,1.4297,-.096;2.0921,1.9375,.6821;2.083,-1.1071,.6877;1.1517,-1.4491,.7408; Gaussian 16 GINC-CIBELES21 LAMSABHI Optimization 6Agua-solo CONF31 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5029,-1.8018,.7128;-.788,-1.718,-.216;-.9797,-1.0829,1.1661;2.0112,.4817,.1451;-1.0182,-.0171,-1.7175;2.6015,-1.7866,.2485;-1.7211,.6387,1.4832;-1.5074,1.1297,.6679;-.6625,1.6248,-.9256;-.7779,2.4414,-1.4205;-2.6428,.823,1.6828;.2947,1.6011,-.6407;-1.1197,-.9711,-1.8994;-1.9189,-1.0685,-2.424;1.8433,1.4297,-.096;2.0921,1.9375,.6821;2.083,-1.1071,.6877;1.1517,-1.4491,.7408; Optimization 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF31/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 4 5 5 6 7 7 8 9 9 12 13 15 17 2 3 18 13 7 15 17 9 13 17 8 11 9 10 12 15 14 16 18 0.9752 0.9744 1.692 1.8713 1.9011 0.9926 1.6804 1.8572 0.9765 0.9609 0.9754 0.9609 1.8703 0.9619 0.999 1.6505 0.9609 0.9619 0.9935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 3 3 8 7 5 5 5 8 8 10 2 2 5 4 4 12 4 4 6 1 1 1 2 3 7 7 7 8 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 13 7 8 11 11 9 8 10 12 10 12 12 5 14 14 12 16 16 6 18 18 103.6826 106.4822 108.4816 160.5529 159.4677 103.3566 125.6221 106.6914 160.7898 92.4488 120.5446 106.5081 127.511 100.5805 106.3695 101.7663 126.7357 106.694 109.763 105.3026 117.0562 122.9553 107.6179 106.6729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 A30 A31 A32 15 9 9 1 15 9 9 1 4 5 12 18 4 5 12 18 17 13 15 17 17 13 15 17 5 1 1 9 5 1 1 9 -1 -1 -1 -1 -2 -2 -2 -2 176.3164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.4642 174.657 170.9369 187.8143 181.7799 180.6662 180.0571 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 3 18 2 18 2 2 3 3 1 1 1 1 8 8 10 10 12 12 5 5 8 8 10 10 12 12 16 16 3 11 7 7 7 1 1 1 1 1 1 1 1 2 2 3 3 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 7 7 8 8 8 2 2 3 3 17 17 17 17 13 13 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 8 8 9 9 9 13 13 7 7 4 6 4 6 5 14 8 11 2 14 2 14 2 14 4 16 4 16 4 16 6 18 6 18 9 9 5 10 12 54.9412 -59.4064 -41.6767 71.2314 61.4029 -70.5674 -48.0027 -179.973 -14.0936 -135.5334 2.4067 124.6341 -37.6408 94.556 -174.9879 -42.7911 62.9266 -164.8767 -31.5934 -150.2124 63.0732 -55.5458 -162.1367 79.2443 109.893 -14.2516 -125.9932 109.8622 -22.06 -156.1793 58.6753 -168.9411 -48.6213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00033 0.00048 0.00062 0.00099 0.00139 0.00275 0.00362 0.00479 0.00529 0.00553 0.00750 0.00786 0.00987 0.01073 0.01120 0.01200 0.01289 0.01307 0.01410 0.01491 0.01742 0.01910 0.01993 0.02057 0.02301 0.02391 0.02605 0.02770 0.02967 0.04646 0.05334 0.06487 0.06958 0.07790 0.08190 0.40412 0.41697 0.43232 0.45308 0.45789 0.47781 0.48585 0.54010 0.54051 0.54353 0.54359 0.54385 Angle between quadratic step and forces= 70.76 degrees. 1 2 3 0.00141428 0.00000333 0.00000000 0.00000733 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.84285 1.84143 3.19732 3.53622 3.59260 1.87565 3.17551 3.50967 1.84532 1.81592 1.84322 1.81590 3.53440 1.81765 1.88778 3.11891 1.81580 1.81778 1.87752 1.80960 1.85847 1.89336 2.80218 2.78324 1.80391 2.19252 1.86212 2.80631 1.61354 2.10390 1.85892 2.22549 1.75546 1.85650 1.77616 2.21196 1.86216 1.91573 1.83788 2.04302 2.14597 1.87829 1.86179 3.07730 2.87044 3.04834 2.98341 3.27798 3.17266 3.15322 3.14259 0.95891 -1.03684 -0.72740 1.24322 1.07168 -1.23163 -0.83781 -3.14112 -0.24598 -2.36550 0.04200 2.17527 -0.65696 1.65031 -3.05411 -0.74685 1.09828 -2.87764 -0.55141 -2.62170 1.10084 -0.96946 -2.82982 1.38307 1.91799 -0.24874 -2.19900 1.91746 -0.38502 -2.72584 1.02408 -2.94858 -0.84860 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00006 -0.00072 -0.00114 0.00015 -0.00105 -0.00087 0.00005 0.00001 -0.00002 -0.00001 0.00030 -0.00000 0.00002 -0.00026 0.00001 -0.00001 0.00004 0.00002 -0.00018 -0.00030 0.00146 -0.00048 0.00114 0.00213 0.00022 -0.00204 0.00031 -0.00069 0.00022 0.00041 -0.00030 0.00009 -0.00016 -0.00415 -0.00003 0.00059 0.00005 0.00044 0.00011 -0.00124 -0.00013 0.00031 -0.00060 -0.00008 0.00032 -0.00024 0.00033 -0.00009 0.00014 -0.00031 0.00009 0.00154 0.00123 -0.00050 0.00032 -0.00039 0.00043 -0.00031 0.00280 0.00110 0.00411 -0.00051 -0.00589 -0.00101 -0.00639 -0.00076 -0.00614 0.00035 -0.00047 0.00063 -0.00020 0.00102 0.00020 -0.00194 -0.00056 -0.00097 0.00041 -0.00475 -0.00821 0.00451 0.00415 0.00426 0.00006 0.00003 0.00006 -0.00072 -0.00114 0.00015 -0.00105 -0.00087 0.00005 0.00001 -0.00002 -0.00001 0.00030 -0.00000 0.00002 -0.00026 0.00001 -0.00001 0.00004 0.00002 -0.00018 -0.00030 0.00146 -0.00048 0.00114 0.00212 0.00021 -0.00204 0.00031 -0.00069 0.00022 0.00041 -0.00030 0.00009 -0.00016 -0.00415 -0.00003 0.00059 0.00005 0.00044 0.00011 -0.00124 -0.00013 0.00031 -0.00060 -0.00008 0.00032 -0.00024 0.00032 -0.00009 0.00014 -0.00031 0.00009 0.00155 0.00123 -0.00050 0.00032 -0.00039 0.00043 -0.00031 0.00279 0.00110 0.00411 -0.00051 -0.00589 -0.00101 -0.00639 -0.00076 -0.00614 0.00035 -0.00047 0.00063 -0.00020 0.00102 0.00020 -0.00194 -0.00056 -0.00097 0.00041 -0.00475 -0.00821 0.00451 0.00415 0.00426 1.84291 1.84146 3.19738 3.53550 3.59145 1.87580 3.17446 3.50880 1.84537 1.81593 1.84320 1.81589 3.53470 1.81765 1.88780 3.11865 1.81581 1.81777 1.87755 1.80962 1.85829 1.89306 2.80363 2.78275 1.80505 2.19464 1.86233 2.80427 1.61385 2.10321 1.85913 2.22590 1.75516 1.85659 1.77599 2.20780 1.86213 1.91632 1.83793 2.04346 2.14608 1.87705 1.86167 3.07761 2.86985 3.04826 2.98373 3.27774 3.17298 3.15313 3.14273 0.95860 -1.03675 -0.72585 1.24446 1.07118 -1.23132 -0.83819 -3.14069 -0.24629 -2.36271 0.04311 2.17939 -0.65747 1.64442 -3.05512 -0.75324 1.09752 -2.88378 -0.55105 -2.62217 1.10146 -0.96965 -2.82880 1.38327 1.91605 -0.24930 -2.19997 1.91787 -0.38977 -2.73405 1.02859 -2.94443 -0.84434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.005205 0.001415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866619e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2272042708 18 18 18 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) -0.0138216229 0.000000 0.975192 0.000000 0.974440 1.533001 0.000000 3.443426 3.578303 3.526427 0.000000 3.058951 2.280468 3.074472 3.590982 0.000000 3.138978 3.421866 3.763246 2.346060 4.483114 0.000000 2.834340 3.051495 1.901120 3.968008 3.341866 5.107966 0.000000 3.099150 3.067233 2.328601 3.615798 2.691519 5.056067 0.975389 0.000000 3.801495 3.419548 3.436179 3.098666 1.857236 4.865125 2.809792 1.870325 0.000000 4.757284 4.330315 4.376318 3.751111 2.488016 5.664081 3.545495 2.571799 0.961858 0.000000 3.522761 3.674557 2.581802 4.913337 3.860950 6.030774 0.960934 1.553443 3.371651 3.965784 0.000000 3.748049 3.516933 3.477411 2.194763 2.345559 4.193835 3.082248 2.276443 0.998969 1.569941 3.825290 0.000000 2.809668 1.871288 3.070685 4.011649 0.976504 4.373345 3.794004 3.339805 2.809977 3.462887 4.286074 3.193930 0.000000 3.518852 2.564365 3.710901 4.944570 1.554324 5.300147 4.268408 3.815875 3.328303 3.824740 4.579032 3.899607 0.960879 0.000000 4.074470 4.104350 3.984370 0.992550 3.593051 3.322359 3.977953 3.449729 2.646677 3.106139 4.863854 1.650455 4.218442 5.080745 0.000000 4.551653 4.739639 4.335123 1.553839 4.387750 3.783687 4.107221 3.689115 3.204726 3.593286 4.966197 2.256902 5.043823 5.896779 0.961927 0.000000 2.677662 3.071175 3.099882 1.680407 4.073093 0.960941 4.260476 4.230211 4.195646 5.022064 5.200849 3.506693 4.119315 5.069378 2.665934 3.044664 0.000000 1.691951 2.179439 2.203976 2.195797 3.577998 1.567918 3.628044 3.704885 3.939128 4.850836 4.521936 3.456384 3.515448 4.425933 3.076713 3.515268 0.993538 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1147,-1.9505,.4206;-.6071,-1.7378,-.3938;-.5453,-1.401,1.1004;1.9755,.7266,-.1462;-1.3309,.1613,-1.4283;2.7907,-1.4169,-.641;-1.3601,.1122,1.9131;-1.3828,.7698,1.1931;-.9677,1.6627,-.397;-1.2694,2.5323,-.6764;-2.2273,.1262,2.327;.0266,1.7208,-.3206;-1.3777,-.7476,-1.7821;-2.2606,-.8573,-2.145;1.6669,1.67,-.1447;2.0332,2.0556,.6569;2.3203,-.9091,.0255;1.4621,-1.3815,.1907; 1.5406208 1.3606945 1.1575812 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842524685006 -458.842524685 1 4.573805095791e+02 -1.674126718745e+03 4.636903018332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.59D+01 1.37D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.11D+00 1.94D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.23D-02 1.66D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.88D-05 1.14D-03. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.17D-08 2.46D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.63D-11 6.74D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.76D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.870 -0.609 53.351 -0.005 0.440 49.709 62.608 -1.007 61.245 0.054 0.907 58.649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1353.400S Fri Sep 30 02:14:39 2022 -19.14589 -19.12908 -19.12824 -19.12766 -19.11563 -19.10169 -1.03867 -1.01925 -1.01747 -1.01602 -1.00193 -0.98616 -0.56389 -0.54352 -0.54285 -0.53996 -0.52721 -0.51195 -0.44453 -0.42540 -0.39901 -0.39692 -0.38543 -0.36006 -0.34475 -0.32591 -0.32164 -0.32109 -0.31585 -0.29968 -0.00354 0.03479 0.04057 0.04105 0.06251 0.09964 0.11452 0.11816 0.12673 0.12935 0.14233 0.14556 0.16194 0.16489 0.16884 0.18936 0.19943 0.20318 0.21340 0.22003 0.22986 0.23937 0.24495 0.25536 0.26845 0.27488 0.27785 0.28013 0.29273 0.30567 0.31157 0.35363 0.35834 0.38148 0.41147 0.43366 0.49143 0.49460 0.50183 0.51698 0.54192 0.55798 0.56974 0.59103 0.60586 0.60886 0.62513 0.64279 0.90821 0.92704 0.94138 0.96045 0.99685 0.99946 1.01203 1.02001 1.02940 1.03386 1.03750 1.06091 1.07253 1.07491 1.08037 1.08863 1.08943 1.11739 1.19959 1.22817 1.23513 1.26251 1.29042 1.30471 1.31901 1.32625 1.34800 1.34992 1.36697 1.37223 1.40500 1.42907 1.44332 1.47109 1.49265 1.52342 1.54243 1.57314 1.61120 1.61982 1.65572 1.67245 1.69034 1.71198 1.76089 1.76423 1.82980 1.83811 2.00652 2.01480 2.02654 2.03032 2.03959 2.21636 2.25409 2.28487 2.30236 2.31253 2.33088 2.40422 2.44353 2.46675 2.49783 2.50863 2.52426 2.63823 2.65317 2.69450 2.73896 2.74200 2.75550 2.79221 3.05873 3.08783 3.09517 3.10955 3.12637 3.13186 3.13823 3.14622 3.16031 3.16957 3.19603 3.21674 3.29540 3.30575 3.31194 3.31641 3.33501 3.36696 3.66469 3.68372 3.70016 3.71757 3.72767 3.76350 3.88111 3.89292 3.89455 3.91117 3.92630 3.93800 4.96805 4.97903 4.98940 4.99246 5.00989 5.03311 5.36007 5.36452 5.37461 5.39630 5.45893 5.47584 5.64130 5.64930 5.65501 5.67642 5.68539 5.69284 49.85827 49.87103 49.88392 49.90615 49.92772 49.95243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.654368 0.346089 0.341407 0.413946 0.356178 0.269636 -0.633498 0.348805 -0.730228 0.297826 0.273851 0.425158 -0.636168 0.271189 -0.664219 0.257645 -0.700178 0.416927 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.033129 -0.010842 -0.007244 -0.008801 0.007373 -0.013615 -0.00000 -1.10809652e+00 1.19441690e+00 -2.58426966e-01 5.48698029e+01 -6.08500715e-01 5.33511654e+01 -5.04577851e-03 4.40089695e-01 4.97093747e+01 -3.9000 0.0006 0.0007 0.0009 1.4256 3.7167 42.2357 50.8368 59.2089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2355 50.8333 59.2080 72.8109 93.8457 161.0493 184.5910 198.3477 204.7842 214.7421 219.0965 224.0203 257.1143 297.0090 304.1122 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5029,-1.8018,.7128;-.788,-1.718,-.216;-.9797,-1.0829,1.1661;2.0112,.4817,.1451;-1.0182,-.0171,-1.7175;2.6015,-1.7866,.2485;-1.7211,.6387,1.4832;-1.5074,1.1297,.6679;-.6625,1.6248,-.9256;-.7779,2.4414,-1.4205;-2.6428,.823,1.6828;.2947,1.6011,-.6407;-1.1197,-.9711,-1.8994;-1.9189,-1.0685,-2.424;1.8433,1.4297,-.096;2.0921,1.9375,.6821;2.083,-1.1071,.6877;1.1517,-1.4491,.7408; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2272042708 18 18 18 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) -0.0138216229 0.000000 0.975192 0.000000 0.974440 1.533001 0.000000 3.443426 3.578303 3.526427 0.000000 3.058951 2.280468 3.074472 3.590982 0.000000 3.138978 3.421866 3.763246 2.346060 4.483114 0.000000 2.834340 3.051495 1.901120 3.968008 3.341866 5.107966 0.000000 3.099150 3.067233 2.328601 3.615798 2.691519 5.056067 0.975389 0.000000 3.801495 3.419548 3.436179 3.098666 1.857236 4.865125 2.809792 1.870325 0.000000 4.757284 4.330315 4.376318 3.751111 2.488016 5.664081 3.545495 2.571799 0.961858 0.000000 3.522761 3.674557 2.581802 4.913337 3.860950 6.030774 0.960934 1.553443 3.371651 3.965784 0.000000 3.748049 3.516933 3.477411 2.194763 2.345559 4.193835 3.082248 2.276443 0.998969 1.569941 3.825290 0.000000 2.809668 1.871288 3.070685 4.011649 0.976504 4.373345 3.794004 3.339805 2.809977 3.462887 4.286074 3.193930 0.000000 3.518852 2.564365 3.710901 4.944570 1.554324 5.300147 4.268408 3.815875 3.328303 3.824740 4.579032 3.899607 0.960879 0.000000 4.074470 4.104350 3.984370 0.992550 3.593051 3.322359 3.977953 3.449729 2.646677 3.106139 4.863854 1.650455 4.218442 5.080745 0.000000 4.551653 4.739639 4.335123 1.553839 4.387750 3.783687 4.107221 3.689115 3.204726 3.593286 4.966197 2.256902 5.043823 5.896779 0.961927 0.000000 2.677662 3.071175 3.099882 1.680407 4.073093 0.960941 4.260476 4.230211 4.195646 5.022064 5.200849 3.506693 4.119315 5.069378 2.665934 3.044664 0.000000 1.691951 2.179439 2.203976 2.195797 3.577998 1.567918 3.628044 3.704885 3.939128 4.850836 4.521936 3.456384 3.515448 4.425933 3.076713 3.515268 0.993538 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1147,-1.9505,.4206;-.6071,-1.7378,-.3938;-.5453,-1.401,1.1004;1.9755,.7266,-.1462;-1.3309,.1613,-1.4283;2.7907,-1.4169,-.641;-1.3601,.1122,1.9131;-1.3828,.7698,1.1931;-.9677,1.6627,-.397;-1.2694,2.5323,-.6764;-2.2273,.1262,2.327;.0266,1.7208,-.3206;-1.3777,-.7476,-1.7821;-2.2606,-.8573,-2.145;1.6669,1.67,-.1447;2.0332,2.0556,.6569;2.3203,-.9091,.0255;1.4621,-1.3815,.1907; 1.5406208 1.3606945 1.1575812 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842524684995 -458.842524685 1 4.573805047217e+02 -1.674126717568e+03 4.636903055132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT41S Fri Sep 30 02:14:45 2022 -19.14589 -19.12908 -19.12824 -19.12766 -19.11563 -19.10169 -1.03867 -1.01925 -1.01747 -1.01602 -1.00193 -0.98616 -0.56389 -0.54352 -0.54285 -0.53996 -0.52721 -0.51195 -0.44453 -0.42540 -0.39901 -0.39692 -0.38543 -0.36006 -0.34475 -0.32591 -0.32164 -0.32109 -0.31585 -0.29968 -0.00354 0.03479 0.04057 0.04105 0.06251 0.09964 0.11452 0.11816 0.12673 0.12935 0.14233 0.14556 0.16194 0.16489 0.16884 0.18936 0.19943 0.20318 0.21340 0.22003 0.22986 0.23937 0.24495 0.25536 0.26845 0.27488 0.27785 0.28013 0.29273 0.30567 0.31157 0.35363 0.35834 0.38148 0.41147 0.43366 0.49143 0.49460 0.50183 0.51698 0.54192 0.55798 0.56974 0.59103 0.60586 0.60886 0.62513 0.64279 0.90821 0.92704 0.94138 0.96045 0.99685 0.99946 1.01203 1.02001 1.02940 1.03386 1.03750 1.06091 1.07253 1.07491 1.08037 1.08863 1.08943 1.11739 1.19959 1.22817 1.23513 1.26251 1.29042 1.30471 1.31901 1.32625 1.34800 1.34992 1.36697 1.37223 1.40500 1.42907 1.44332 1.47109 1.49265 1.52342 1.54243 1.57314 1.61120 1.61982 1.65572 1.67245 1.69034 1.71198 1.76089 1.76423 1.82980 1.83811 2.00652 2.01480 2.02654 2.03032 2.03959 2.21636 2.25409 2.28487 2.30236 2.31253 2.33088 2.40422 2.44353 2.46675 2.49783 2.50863 2.52426 2.63823 2.65317 2.69450 2.73896 2.74200 2.75550 2.79221 3.05873 3.08783 3.09517 3.10955 3.12637 3.13186 3.13823 3.14622 3.16031 3.16957 3.19603 3.21674 3.29540 3.30575 3.31194 3.31641 3.33501 3.36696 3.66469 3.68372 3.70016 3.71757 3.72767 3.76350 3.88111 3.89292 3.89455 3.91117 3.92630 3.93800 4.96805 4.97903 4.98940 4.99246 5.00989 5.03311 5.36007 5.36452 5.37461 5.39630 5.45893 5.47584 5.64130 5.64930 5.65501 5.67642 5.68539 5.69284 49.85827 49.87103 49.88392 49.90615 49.92772 49.95243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.654367 0.346089 0.341407 0.413946 0.356178 0.269636 -0.633498 0.348805 -0.730228 0.297826 0.273851 0.425158 -0.636168 0.271189 -0.664219 0.257645 -0.700178 0.416927 -0.00000 -2.8165 3.0359 -0.6569 4.1930 -28.7267 -38.5362 -40.6001 -3.2353 -0.1208 3.9750 7.2276 -2.5819 -4.6457 -3.2353 -0.1208 3.9750 -23.5863 33.8996 1.9991 -2.2147 -2.7201 -5.2879 -15.4034 0.9312 -5.2145 11.5311 -490.0496 -463.9889 -343.1162 -10.8477 -18.9965 -31.9235 16.6417 -5.9090 -2.0606 -143.3440 -88.1257 -130.7220 40.3272 18.2255 3.8559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425247 RMSD=1.872e-09 Dipole=-0.8563323,1.215201,-0.7150344 Quadrupole=4.0977981,-0.2558858,-3.8419123,-3.3657276,2.6539916,1.6098718 PG=C01 [X(H12O6)] 0 -0.5028693209 -1.8018117105 0.712828266 0 -0.7879684277 -1.7179746219 -0.2159828796 0 -0.9796591098 -1.0829416817 1.1660739094 0 2.011222296 0.4816583922 0.1451231291 0 -1.0181649924 -0.0170652676 -1.7174662916 0 2.6015355049 -1.7865669483 0.2484793056 0 -1.7210837795 0.6386877443 1.4831522603 0 -1.5074122534 1.1296733606 0.6678848659 0 -0.6624701379 1.6247887124 -0.9255550674 0 -0.7778697076 2.4414443254 -1.4204572753 0 -2.6428012193 0.823013215 1.6827921931 0 0.2947182891 1.6011006753 -0.6406540594 0 -1.1197354247 -0.9710843416 -1.8993739905 0 -1.9188507887 -1.0685036422 -2.4239816794 0 1.8432676311 1.4297061938 -0.0960247003 0 2.0921382785 1.9375116026 0.6821149761 0 2.0829892851 -1.1071338559 0.6876702025 0 1.1516740084 -1.4491079101 0.7408095765 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5029,-1.8018,.7128;-.788,-1.718,-.216;-.9797,-1.0829,1.1661;2.0112,.4817,.1451;-1.0182,-.0171,-1.7175;2.6015,-1.7866,.2485;-1.7211,.6387,1.4832;-1.5074,1.1297,.6679;-.6625,1.6248,-.9256;-.7779,2.4414,-1.4205;-2.6428,.823,1.6828;.2947,1.6011,-.6407;-1.1197,-.9711,-1.8994;-1.9189,-1.0685,-2.424;1.8433,1.4297,-.096;2.0921,1.9375,.6821;2.083,-1.1071,.6877;1.1517,-1.4491,.7408; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2272042708 18 18 18 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) -0.0138216229 0.000000 0.975192 0.000000 0.974440 1.533001 0.000000 3.443426 3.578303 3.526427 0.000000 3.058951 2.280468 3.074472 3.590982 0.000000 3.138978 3.421866 3.763246 2.346060 4.483114 0.000000 2.834340 3.051495 1.901120 3.968008 3.341866 5.107966 0.000000 3.099150 3.067233 2.328601 3.615798 2.691519 5.056067 0.975389 0.000000 3.801495 3.419548 3.436179 3.098666 1.857236 4.865125 2.809792 1.870325 0.000000 4.757284 4.330315 4.376318 3.751111 2.488016 5.664081 3.545495 2.571799 0.961858 0.000000 3.522761 3.674557 2.581802 4.913337 3.860950 6.030774 0.960934 1.553443 3.371651 3.965784 0.000000 3.748049 3.516933 3.477411 2.194763 2.345559 4.193835 3.082248 2.276443 0.998969 1.569941 3.825290 0.000000 2.809668 1.871288 3.070685 4.011649 0.976504 4.373345 3.794004 3.339805 2.809977 3.462887 4.286074 3.193930 0.000000 3.518852 2.564365 3.710901 4.944570 1.554324 5.300147 4.268408 3.815875 3.328303 3.824740 4.579032 3.899607 0.960879 0.000000 4.074470 4.104350 3.984370 0.992550 3.593051 3.322359 3.977953 3.449729 2.646677 3.106139 4.863854 1.650455 4.218442 5.080745 0.000000 4.551653 4.739639 4.335123 1.553839 4.387750 3.783687 4.107221 3.689115 3.204726 3.593286 4.966197 2.256902 5.043823 5.896779 0.961927 0.000000 2.677662 3.071175 3.099882 1.680407 4.073093 0.960941 4.260476 4.230211 4.195646 5.022064 5.200849 3.506693 4.119315 5.069378 2.665934 3.044664 0.000000 1.691951 2.179439 2.203976 2.195797 3.577998 1.567918 3.628044 3.704885 3.939128 4.850836 4.521936 3.456384 3.515448 4.425933 3.076713 3.515268 0.993538 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1147,-1.9505,.4206;-.6071,-1.7378,-.3938;-.5453,-1.401,1.1004;1.9755,.7266,-.1462;-1.3309,.1613,-1.4283;2.7907,-1.4169,-.641;-1.3601,.1122,1.9131;-1.3828,.7698,1.1931;-.9677,1.6627,-.397;-1.2694,2.5323,-.6764;-2.2273,.1262,2.327;.0266,1.7208,-.3206;-1.3777,-.7476,-1.7821;-2.2606,-.8573,-2.145;1.6669,1.67,-.1447;2.0332,2.0556,.6569;2.3203,-.9091,.0255;1.4621,-1.3815,.1907; 1.5406208 1.3606945 1.1575812 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= 204 RedAO= T EigKep= 4.31D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842524684995 -458.842524685 1 4.573805047217e+02 -1.674126717568e+03 4.636903055132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. 1 Singlet-A 7.2922 170.02 0.0222 0.000 30 31 0.69758 -458.574540718 2 Singlet-A 7.6321 162.45 0.0316 0.000 27 31 0.59286 27 32 -0.10221 28 31 0.22063 28 34 -0.12933 29 31 -0.21686 3 Singlet-A 7.6702 161.64 0.0057 0.000 27 31 -0.29875 27 34 -0.15451 28 31 0.53308 29 31 -0.28366 4 Singlet-A 7.7405 160.18 0.0603 0.000 26 31 -0.13203 28 31 0.33868 29 31 0.55740 29 32 0.13961 30 32 0.10057 5 Singlet-A 7.8323 158.30 0.0510 0.000 26 31 0.65574 26 32 0.16328 29 31 0.11281 6 Singlet-A 8.1678 151.80 0.1022 0.000 25 31 0.67156 25 33 0.12209 7 Singlet-A 8.2745 149.84 0.0235 0.000 29 31 -0.15336 29 32 0.16005 29 33 -0.13927 29 35 -0.10075 30 32 0.54944 30 33 -0.28023 30 35 -0.14097 8 Singlet-A 8.4496 146.73 0.0017 0.000 29 32 -0.17122 29 33 0.11124 29 35 0.10099 30 32 0.39134 30 33 0.51657 9 Singlet-A 8.5141 145.62 0.0039 0.000 29 32 0.13526 30 34 0.66208 10 Singlet-A 8.5633 144.79 0.0466 0.000 29 31 -0.14359 29 32 0.43818 29 33 -0.29452 29 35 -0.13161 30 33 0.33475 30 34 -0.18452 11 Singlet-A 8.5941 144.27 0.0145 0.000 24 31 -0.18011 27 33 0.17112 27 34 0.37098 28 31 0.20400 28 32 0.35519 28 33 0.25533 29 32 -0.11399 12 Singlet-A 8.6218 143.80 0.0149 0.000 27 31 -0.20968 27 32 -0.32109 27 33 -0.11847 27 34 0.37453 28 33 -0.17305 28 34 -0.35731 13 Singlet-A 8.7122 142.31 0.0041 0.000 24 31 -0.18735 26 31 -0.16966 26 32 0.54293 26 35 0.19200 28 33 -0.10112 29 33 -0.13198 29 35 -0.14388 14 Singlet-A 8.8408 140.24 0.0138 0.000 24 31 0.56234 26 32 0.25755 28 33 0.19430 29 32 0.10570 15 Singlet-A 8.9056 139.22 0.0104 0.000 24 31 -0.22592 26 32 0.11063 29 32 0.40447 29 33 0.40979 29 35 0.20796 30 35 0.19278 16 Singlet-A 9.0215 137.43 0.0007 0.000 24 31 0.10468 27 32 -0.30244 27 34 -0.21226 28 32 0.51410 28 33 -0.23907 17 Singlet-A 9.0454 137.07 0.0029 0.000 27 32 0.50703 27 33 -0.21997 27 34 0.15823 28 32 0.15625 28 33 -0.33205 18 Singlet-A 9.1107 136.09 0.0012 0.000 26 33 0.38006 26 34 -0.14929 27 33 -0.14860 29 33 -0.11670 29 34 0.34491 30 35 0.33982 19 Singlet-A 9.1183 135.97 0.0050 0.000 25 33 -0.12066 26 33 -0.27797 26 34 0.10179 27 32 0.10492 27 33 0.27030 27 34 -0.14896 28 32 0.10982 28 34 -0.34483 29 34 0.36264 20 Singlet-A 9.1380 135.68 0.0055 0.000 26 33 -0.21394 29 33 -0.19092 29 34 -0.33280 30 35 0.48892 PT1407.800S Fri Sep 30 02:18:08 2022 -19.14589 -19.12908 -19.12824 -19.12766 -19.11563 -19.10169 -1.03867 -1.01925 -1.01747 -1.01602 -1.00193 -0.98616 -0.56389 -0.54352 -0.54285 -0.53996 -0.52721 -0.51195 -0.44453 -0.42540 -0.39901 -0.39692 -0.38543 -0.36006 -0.34475 -0.32591 -0.32164 -0.32109 -0.31585 -0.29968 -0.00354 0.03479 0.04057 0.04105 0.06251 0.09964 0.11452 0.11816 0.12673 0.12935 0.14233 0.14556 0.16194 0.16489 0.16884 0.18936 0.19943 0.20318 0.21340 0.22003 0.22986 0.23937 0.24495 0.25536 0.26845 0.27488 0.27785 0.28013 0.29273 0.30567 0.31157 0.35363 0.35834 0.38148 0.41147 0.43366 0.49143 0.49460 0.50183 0.51698 0.54192 0.55798 0.56974 0.59103 0.60586 0.60886 0.62513 0.64279 0.90821 0.92704 0.94138 0.96045 0.99685 0.99946 1.01203 1.02001 1.02940 1.03386 1.03750 1.06091 1.07253 1.07491 1.08037 1.08863 1.08943 1.11739 1.19959 1.22817 1.23513 1.26251 1.29042 1.30471 1.31901 1.32625 1.34800 1.34992 1.36697 1.37223 1.40500 1.42907 1.44332 1.47109 1.49265 1.52342 1.54243 1.57314 1.61120 1.61982 1.65572 1.67245 1.69034 1.71198 1.76089 1.76423 1.82980 1.83811 2.00652 2.01480 2.02654 2.03032 2.03959 2.21636 2.25409 2.28487 2.30236 2.31253 2.33088 2.40422 2.44353 2.46675 2.49783 2.50863 2.52426 2.63823 2.65317 2.69450 2.73896 2.74200 2.75550 2.79221 3.05873 3.08783 3.09517 3.10955 3.12637 3.13186 3.13823 3.14622 3.16031 3.16957 3.19603 3.21674 3.29540 3.30575 3.31194 3.31641 3.33501 3.36696 3.66469 3.68372 3.70016 3.71757 3.72767 3.76350 3.88111 3.89292 3.89455 3.91117 3.92630 3.93800 4.96805 4.97903 4.98940 4.99246 5.00989 5.03311 5.36007 5.36452 5.37461 5.39630 5.45893 5.47584 5.64130 5.64930 5.65501 5.67642 5.68539 5.69284 49.85827 49.87103 49.88392 49.90615 49.92772 49.95243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.654367 0.346089 0.341407 0.413946 0.356178 0.269636 -0.633498 0.348805 -0.730228 0.297826 0.273851 0.425158 -0.636168 0.271189 -0.664219 0.257645 -0.700178 0.416927 -0.00000 -2.8165 3.0359 -0.6569 4.1930 -28.7267 -38.5362 -40.6001 -3.2353 -0.1208 3.9750 7.2276 -2.5819 -4.6457 -3.2353 -0.1208 3.9750 -23.5863 33.8996 1.9991 -2.2147 -2.7201 -5.2879 -15.4034 0.9312 -5.2145 11.5311 -490.0496 -463.9889 -343.1162 -10.8477 -18.9965 -31.9235 16.6417 -5.9090 -2.0606 -143.3440 -88.1257 -130.7220 40.3272 18.2255 3.8559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8425247 RMSD=1.872e-09 PG=C01 [X(H12O6)] 0 -0.5028693209 -1.8018117105 0.712828266 0 -0.7879684277 -1.7179746219 -0.2159828796 0 -0.9796591098 -1.0829416817 1.1660739094 0 2.011222296 0.4816583922 0.1451231291 0 -1.0181649924 -0.0170652676 -1.7174662916 0 2.6015355049 -1.7865669483 0.2484793056 0 -1.7210837795 0.6386877443 1.4831522603 0 -1.5074122534 1.1296733606 0.6678848659 0 -0.6624701379 1.6247887124 -0.9255550674 0 -0.7778697076 2.4414443254 -1.4204572753 0 -2.6428012193 0.823013215 1.6827921931 0 0.2947182891 1.6011006753 -0.6406540594 0 -1.1197354247 -0.9710843416 -1.8993739905 0 -1.9188507887 -1.0685036422 -2.4239816794 0 1.8432676311 1.4297061938 -0.0960247003 0 2.0921382785 1.9375116026 0.6821149761 0 2.0829892851 -1.1071338559 0.6876702025 0 1.1516740084 -1.4491079101 0.7408095765 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.5029,-1.8018,.7128;-.788,-1.718,-.216;-.9797,-1.0829,1.1661;2.0112,.4817,.1451;-1.0182,-.0171,-1.7175;2.6015,-1.7866,.2485;-1.7211,.6387,1.4832;-1.5074,1.1297,.6679;-.6625,1.6248,-.9256;-.7779,2.4414,-1.4205;-2.6428,.823,1.6828;.2947,1.6011,-.6407;-1.1197,-.9711,-1.8994;-1.9189,-1.0685,-2.424;1.8433,1.4297,-.096;2.0921,1.9375,.6821;2.083,-1.1071,.6877;1.1517,-1.4491,.7408; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF31 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.2272042708 18 18 18 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) -0.0138216229 0.000000 0.975192 0.000000 0.974440 1.533001 0.000000 3.443426 3.578303 3.526427 0.000000 3.058951 2.280468 3.074472 3.590982 0.000000 3.138978 3.421866 3.763246 2.346060 4.483114 0.000000 2.834340 3.051495 1.901120 3.968008 3.341866 5.107966 0.000000 3.099150 3.067233 2.328601 3.615798 2.691519 5.056067 0.975389 0.000000 3.801495 3.419548 3.436179 3.098666 1.857236 4.865125 2.809792 1.870325 0.000000 4.757284 4.330315 4.376318 3.751111 2.488016 5.664081 3.545495 2.571799 0.961858 0.000000 3.522761 3.674557 2.581802 4.913337 3.860950 6.030774 0.960934 1.553443 3.371651 3.965784 0.000000 3.748049 3.516933 3.477411 2.194763 2.345559 4.193835 3.082248 2.276443 0.998969 1.569941 3.825290 0.000000 2.809668 1.871288 3.070685 4.011649 0.976504 4.373345 3.794004 3.339805 2.809977 3.462887 4.286074 3.193930 0.000000 3.518852 2.564365 3.710901 4.944570 1.554324 5.300147 4.268408 3.815875 3.328303 3.824740 4.579032 3.899607 0.960879 0.000000 4.074470 4.104350 3.984370 0.992550 3.593051 3.322359 3.977953 3.449729 2.646677 3.106139 4.863854 1.650455 4.218442 5.080745 0.000000 4.551653 4.739639 4.335123 1.553839 4.387750 3.783687 4.107221 3.689115 3.204726 3.593286 4.966197 2.256902 5.043823 5.896779 0.961927 0.000000 2.677662 3.071175 3.099882 1.680407 4.073093 0.960941 4.260476 4.230211 4.195646 5.022064 5.200849 3.506693 4.119315 5.069378 2.665934 3.044664 0.000000 1.691951 2.179439 2.203976 2.195797 3.577998 1.567918 3.628044 3.704885 3.939128 4.850836 4.521936 3.456384 3.515448 4.425933 3.076713 3.515268 0.993538 0.000000 H12O6 C1 1 C1 1 C1 1 0 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;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1147,-1.9505,.4206;-.6071,-1.7378,-.3938;-.5453,-1.401,1.1004;1.9755,.7266,-.1462;-1.3309,.1613,-1.4283;2.7907,-1.4169,-.641;-1.3601,.1122,1.9131;-1.3828,.7698,1.1931;-.9677,1.6627,-.397;-1.2694,2.5323,-.6764;-2.2273,.1262,2.327;.0266,1.7208,-.3206;-1.3777,-.7476,-1.7821;-2.2606,-.8573,-2.145;1.6669,1.67,-.1447;2.0332,2.0556,.6569;2.3203,-.9091,.0255;1.4621,-1.3815,.1907; 1.5406208 1.3606945 1.1575812 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= 342 RedAO= T EigKep= 2.68D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847485036834 -458.861544752025 -0.014059715191 -458.861637194314 -0.000092442289 -458.861692723339 -0.000055529025 -458.861707089349 -0.000014366010 -458.861707198506 -0.000000109156 -458.861707252948 -0.000000054442 -458.861707255057 -0.000000002109 -458.861707255104 -0.000000000047 -458.861707255 9 4.573281204013e+02 -1.674179216230e+03 4.637760059254e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT460.800S Fri Sep 30 02:19:09 2022 -19.14363 -19.12787 -19.12708 -19.12706 -19.11552 -19.10184 -1.03588 -1.01710 -1.01480 -1.01389 -1.00032 -0.98480 -0.56087 -0.54095 -0.54046 -0.53784 -0.52579 -0.51086 -0.44321 -0.42533 -0.39872 -0.39653 -0.38562 -0.36063 -0.34321 -0.32574 -0.32104 -0.32075 -0.31622 -0.30039 -0.00377 0.03383 0.03986 0.04068 0.06139 0.09853 0.11411 0.11801 0.12608 0.12938 0.14163 0.14480 0.16112 0.16365 0.16756 0.18722 0.19729 0.20136 0.20939 0.21722 0.22691 0.23625 0.24019 0.24993 0.26645 0.26823 0.27405 0.27575 0.28938 0.29963 0.30611 0.34669 0.34937 0.37097 0.39939 0.41624 0.46947 0.47308 0.47885 0.48864 0.50299 0.52334 0.52749 0.54694 0.54826 0.57197 0.58168 0.58661 0.60816 0.61888 0.63013 0.64350 0.65669 0.68715 0.70247 0.72014 0.72684 0.75155 0.75676 0.78362 0.79936 0.81403 0.82134 0.83763 0.84334 0.85417 0.86220 0.87215 0.88491 0.89563 0.90502 0.92069 0.93372 0.93929 0.95531 0.96098 0.97489 0.99201 1.00018 1.01756 1.03518 1.05439 1.05790 1.07230 1.08037 1.08450 1.10245 1.10881 1.11425 1.11751 1.13266 1.14194 1.15825 1.17631 1.18825 1.19746 1.22812 1.23912 1.24963 1.25606 1.27376 1.28219 1.30461 1.31798 1.32056 1.33851 1.35171 1.38055 1.40557 1.43114 1.43710 1.47403 1.49443 1.50943 1.51489 1.53109 1.54740 1.55425 1.57170 1.59875 1.60759 1.64458 1.68131 1.72259 1.74221 1.78776 1.80988 1.82754 1.84867 1.95674 2.00581 2.04432 2.09955 2.12102 2.20075 2.22953 2.23393 2.27120 2.67635 2.68338 2.69836 2.71963 2.73171 2.74024 2.76735 2.79570 2.87913 2.88912 2.89417 2.95111 3.06526 3.10383 3.11258 3.15455 3.15557 3.17938 3.21217 3.22905 3.23277 3.27087 3.30033 3.31422 3.32628 3.35718 3.37405 3.38183 3.39178 3.41608 3.42215 3.43426 3.44642 3.46551 3.47457 3.48356 3.48782 3.50070 3.52607 3.53902 3.56518 3.59752 3.75760 3.77588 3.80171 3.84896 3.86809 3.94684 4.00106 4.00729 4.01492 4.01666 4.03799 4.10062 4.12516 4.15183 4.16071 4.18927 4.22453 4.25769 4.29632 4.30255 4.33280 4.35121 4.37213 4.40023 4.62261 4.63238 4.64429 4.64518 4.65534 4.71144 4.79800 4.82726 4.83995 4.84849 4.86265 4.88120 5.06875 5.07222 5.09820 5.11382 5.11579 5.12505 5.13180 5.14029 5.17159 5.18503 5.19031 5.23252 5.25089 5.26275 5.27272 5.28810 5.30135 5.30604 5.32380 5.35694 5.36750 5.38901 5.39909 5.43372 5.43795 5.45865 5.46836 5.48370 5.50061 5.50317 5.51957 5.56259 5.57364 5.58850 5.59369 5.60563 5.61523 5.63304 5.63997 5.68881 5.72344 5.74422 5.77890 5.79012 5.79234 5.80512 5.84705 5.90904 6.90817 6.93395 6.96250 6.96894 6.97290 6.99982 7.02136 7.02283 7.05605 7.07124 7.08571 7.13870 14.34881 14.34995 14.35315 14.38111 14.38658 14.39434 14.41061 14.41387 14.42385 14.42554 14.42951 14.43647 14.44251 14.44726 14.46083 14.46968 14.47651 14.48968 14.64933 14.65063 14.66351 14.67370 14.67738 14.69864 15.03489 15.05714 15.06230 15.07368 15.07874 15.10627 49.98168 49.98537 50.01029 50.03329 50.04288 50.06239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.686048 0.358959 0.344629 0.474589 0.387271 0.229411 -0.615841 0.372087 -0.732937 0.253956 0.231961 0.501353 -0.629356 0.228805 -0.701206 0.226378 -0.718306 0.474294 -0.00000 -2.5773 2.8488 -0.6106 3.8899 -28.9937 -38.1053 -40.0917 -3.0510 -0.0815 3.7615 6.7366 -2.3751 -4.3615 -3.0510 -0.0815 3.7615 -21.9265 32.3561 2.4205 -1.9887 -2.6003 -5.0761 -14.7455 0.2888 -5.3791 11.0553 -490.3169 -459.4870 -339.1268 -10.7550 -18.1012 -30.4808 15.1323 -6.3374 -1.5536 -143.5212 -89.1201 -129.6862 39.0187 18.0726 4.7062 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8617073 RMSD=7.780e-09 Dipole=-0.7789815,1.1382806,-0.6630201 Quadrupole=3.8004687,-0.1962264,-3.6042423,-3.1593407,2.5090108,1.5219082 PG=C01 [X(H12O6)] 0 -0.5028693209 -1.8018117105 0.712828266 0 -0.7879684277 -1.7179746219 -0.2159828796 0 -0.9796591098 -1.0829416817 1.1660739094 0 2.011222296 0.4816583922 0.1451231291 0 -1.0181649924 -0.0170652676 -1.7174662916 0 2.6015355049 -1.7865669483 0.2484793056 0 -1.7210837795 0.6386877443 1.4831522603 0 -1.5074122534 1.1296733606 0.6678848659 0 -0.6624701379 1.6247887124 -0.9255550674 0 -0.7778697076 2.4414443254 -1.4204572753 0 -2.6428012193 0.823013215 1.6827921931 0 0.2947182891 1.6011006753 -0.6406540594 0 -1.1197354247 -0.9710843416 -1.8993739905 0 -1.9188507887 -1.0685036422 -2.4239816794 0 1.8432676311 1.4297061938 -0.0960247003 0 2.0921382785 1.9375116026 0.6821149761 0 2.0829892851 -1.1071338559 0.6876702025 0 1.1516740084 -1.4491079101 0.7408095765