Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-solo CONF57 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:-1.5968,-1.8694,-.9383;-1.1916,-1.8876,-.0358;-1.4347,-2.7406,-1.3032;-.7708,2.4111,1.3172;.273,-1.2727,1.565;-1.3382,.5353,-2.7601;1.1336,1.4941,-1.0158;1.7311,1.9219,-1.63;1.3772,-.0266,1.7307;1.8152,.0585,.8779;.4989,.9668,-1.5617;.9354,.8393,1.8295;-.4047,-1.9783,1.4174;-.9311,-2.0164,2.2167;.1859,2.4536,1.3548;.4896,2.3033,.4379;-.5718,.0575,-2.4397;-.935,-.686,-1.8952; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212872/Gau-24482.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212872/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF57 #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 CONF57 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 1 1 1 2 4 5 5 6 7 7 7 9 9 11 12 13 15 17 2 3 18 13 15 9 13 17 8 11 16 10 12 17 15 14 16 18 0.9894 0.9584 1.6595 1.655 0.9584 1.6731 0.9895 0.9583 0.9578 0.9894 1.784 0.9625 0.9771 1.6566 1.842 0.9578 0.9775 0.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 5 5 10 9 2 2 5 4 4 12 7 6 6 11 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 16 17 17 17 3 18 18 11 16 16 10 12 12 15 5 14 14 12 16 16 15 11 18 18 105.1484 112.0736 111.1775 106.5241 123.0319 117.3746 106.1675 111.8127 102.5353 159.1524 114.6817 118.2665 106.2747 112.1761 105.4557 88.8904 161.1176 114.864 105.3591 110.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 1 9 7 1 1 9 7 1 2 5 11 18 2 5 11 18 13 13 17 17 13 13 17 17 4 6 5 4 4 6 5 4 -1 -1 -1 -1 -2 -2 -2 -2 182.3017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3577 178.432 177.4524 184.3112 180.5811 179.8678 181.9872 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 8 8 16 16 10 10 12 12 8 11 5 10 9 9 4 12 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 9 9 12 12 15 15 13 13 13 13 17 17 17 17 17 17 17 17 13 13 13 13 16 16 12 12 15 15 16 16 5 14 5 14 6 11 6 11 6 18 6 18 2 14 2 14 15 15 15 15 4 16 7 7 123.9959 -108.0824 4.7562 132.6779 -127.7557 -3.9971 114.2772 -121.9642 -85.6531 155.2527 57.4526 -61.6417 -41.4877 -173.256 68.8165 -62.9518 -141.017 83.0359 -91.9803 21.3624 99.685 -6.5716 -100.3615 12.3652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 284.3866238370 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= 5.81D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00129 0.00172 0.00359 0.00484 0.00594 0.00683 0.00988 0.01276 0.01343 0.01535 0.01799 0.01868 0.02022 0.02909 0.02963 0.03264 0.03453 0.04050 0.04983 0.05627 0.06235 0.07071 0.07989 0.08135 0.09311 0.09707 0.10061 0.11009 0.12203 0.12585 0.13526 0.14948 0.15301 0.15931 0.21089 0.48006 0.48833 0.49551 0.49685 0.51082 0.51689 0.54908 0.55876 0.55892 0.55930 0.56075 0.58222 -6.30437086e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86679 1.81678 3.21050 3.22029 1.81542 3.23689 1.86933 1.81623 1.81726 1.87143 3.55331 1.83655 1.83677 3.19254 3.77327 1.81521 1.84221 1.86961 1.84885 1.97709 2.06677 1.86144 2.16197 2.06213 1.90579 2.06382 1.77678 2.48434 1.97210 2.17980 1.86614 2.34461 1.86111 1.56128 2.72156 2.12573 1.85347 1.98377 3.09841 3.02681 3.06108 3.08569 3.24575 3.08371 3.15576 3.13533 2.12315 -1.83672 -0.13269 2.19062 -2.08532 0.27937 2.02121 -1.89728 -1.80254 2.24346 0.76936 -1.46784 -0.33698 -2.79623 1.65589 -0.80337 -2.07899 1.78437 -2.01954 0.06740 2.08488 0.11245 -2.49256 -0.10843 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00008 -0.00006 -0.00000 0.00009 -0.00001 -0.00001 0.00001 -0.00004 -0.00037 0.00001 0.00002 0.00036 -0.00043 -0.00000 0.00003 -0.00001 -0.00001 -0.00008 0.00018 -0.00009 0.00019 0.00011 -0.00007 -0.00002 -0.00012 0.00004 -0.00029 -0.00010 -0.00000 0.00014 -0.00004 0.00017 -0.00009 0.00018 -0.00004 -0.00025 0.00029 0.00012 0.00008 0.00008 -0.00026 0.00010 0.00010 0.00034 0.00084 0.00035 0.00056 0.00007 -0.00094 -0.00096 -0.00112 -0.00114 0.00017 0.00027 0.00052 0.00062 0.00008 0.00053 -0.00010 0.00035 0.00044 0.00013 0.00032 0.00014 -0.00008 -0.00025 -0.00034 -0.00013 -0.00002 0.00000 0.00021 0.00015 0.00001 -0.00018 0.00002 0.00001 -0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00023 -0.00006 0.00000 0.00001 -0.00003 -0.00000 0.00018 -0.00010 -0.00000 0.00008 -0.00010 -0.00009 -0.00007 0.00007 0.00011 0.00000 -0.00004 -0.00001 -0.00000 -0.00002 0.00016 -0.00009 0.00001 0.00004 -0.00002 0.00003 -0.00019 -0.00007 -0.00016 -0.00001 -0.00008 -0.00002 0.00007 0.00001 -0.00005 0.00002 -0.00004 0.00008 0.00004 -0.00001 -0.00005 -0.00004 -0.00007 -0.00002 -0.00004 -0.00004 0.00004 -0.00011 -0.00002 0.00004 0.00008 0.00011 0.00002 -0.00005 -0.00018 -0.00001 0.00005 -0.00001 -0.00001 0.00029 0.00009 0.00001 -0.00009 0.00001 -0.00000 0.00001 -0.00001 -0.00038 0.00001 0.00003 0.00013 -0.00049 -0.00000 0.00004 -0.00004 -0.00001 0.00009 0.00008 -0.00009 0.00027 0.00001 -0.00016 -0.00008 -0.00005 0.00016 -0.00029 -0.00014 -0.00001 0.00013 -0.00006 0.00032 -0.00018 0.00019 0.00000 -0.00027 0.00031 -0.00007 0.00001 -0.00007 -0.00027 0.00001 0.00008 0.00041 0.00084 0.00030 0.00058 0.00003 -0.00086 -0.00091 -0.00114 -0.00119 0.00013 0.00021 0.00050 0.00057 0.00004 0.00057 -0.00021 0.00033 0.00048 0.00021 0.00043 0.00015 -0.00012 -0.00043 -0.00035 -0.00009 1.86678 1.81677 3.21079 3.22038 1.81543 3.23680 1.86934 1.81623 1.81726 1.87142 3.55293 1.83656 1.83680 3.19266 3.77278 1.81521 1.84225 1.86957 1.84884 1.97718 2.06684 1.86135 2.16223 2.06214 1.90563 2.06373 1.77673 2.48449 1.97181 2.17966 1.86613 2.34475 1.86104 1.56160 2.72138 2.12593 1.85348 1.98351 3.09872 3.02674 3.06109 3.08562 3.24548 3.08372 3.15585 3.13574 2.12399 -1.83642 -0.13211 2.19066 -2.08618 0.27846 2.02007 -1.89847 -1.80240 2.24366 0.76986 -1.46726 -0.33694 -2.79566 1.65568 -0.80304 -2.07851 1.78458 -2.01911 0.06755 2.08476 0.11202 -2.49291 -0.10852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000009 0.001769 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.049738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 9 9 11 12 13 15 17 2 3 18 13 15 9 13 17 8 11 16 10 12 17 15 14 16 18 0.9879 0.9614 1.6989 1.7041 0.9607 1.7129 0.9892 0.9611 0.9617 0.9903 1.8803 0.9719 0.972 1.6894 1.9967 0.9606 0.9749 0.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 5 5 10 9 2 2 5 4 4 12 7 6 6 11 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 16 17 17 17 3 18 18 11 16 16 10 12 12 15 5 14 14 12 16 16 15 11 18 18 105.9313 113.2787 118.4169 106.6526 123.8717 118.1514 109.1937 118.2481 101.8017 142.3421 112.993 124.8933 106.922 134.3365 106.6335 89.4546 155.9341 121.7955 106.1963 113.6619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 1 9 7 1 1 9 7 2 5 11 18 2 5 11 13 13 17 17 13 13 17 4 6 5 4 4 6 5 -1 -1 -1 -1 -2 -2 -2 177.5258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4234 175.3867 176.7969 185.9678 176.6834 180.8119 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 8 8 16 16 10 10 12 12 8 11 5 10 9 9 4 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 9 9 12 12 15 13 13 13 13 17 17 17 17 17 17 17 17 13 13 13 13 16 16 12 12 15 15 16 5 14 5 14 6 11 6 11 6 18 6 18 2 14 2 14 15 15 15 15 4 16 7 121.6475 -105.2364 -7.6026 125.5135 -119.4802 16.0069 115.8068 -108.7061 -103.2777 128.5407 44.0809 -84.1008 -19.3073 -160.2123 94.8756 -46.0295 -119.1172 102.2368 -115.7111 3.8616 119.455 6.4428 -142.8134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0128349204 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:-1.5968,-1.8693,-.9383;-1.1916,-1.8876,-.0358;-1.4347,-2.7406,-1.3032;-.7708,2.4111,1.3172;.273,-1.2727,1.565;-1.3382,.5353,-2.7601;1.1336,1.4941,-1.0158;1.7311,1.9219,-1.63;1.3772,-.0266,1.7307;1.8152,.0585,.8779;.4989,.9668,-1.5617;.9354,.8393,1.8295;-.4047,-1.9783,1.4174;-.9311,-2.0164,2.2167;.1859,2.4536,1.3548;.4896,2.3033,.4379;-.5718,.0575,-2.4397;-.935,-.686,-1.8952; 0.000000 0.989418 0.000000 0.958368 1.546932 0.000000 4.908344 4.526205 5.817835 0.000000 3.180982 2.255203 3.646606 3.836819 0.000000 3.027916 3.648805 3.586542 4.523832 4.956976 0.000000 4.332824 4.219307 4.960932 3.148036 3.880195 3.173589 0.000000 5.091839 5.059255 5.645162 3.896707 4.747561 3.552548 0.957771 0.000000 4.400417 3.630795 4.947422 3.275227 1.673126 5.277935 3.148798 3.900779 0.000000 4.319341 3.696382 4.811853 3.523478 2.150018 4.838014 2.472118 3.125480 0.962503 0.000000 3.581102 3.651559 4.189312 3.462090 3.852620 2.235485 0.989365 1.560510 3.549391 2.917053 0.000000 4.626993 3.929282 5.314739 2.375727 2.229107 5.130927 2.926406 3.711269 0.977080 1.513051 3.421586 0.000000 2.642343 1.655045 3.007227 4.405822 0.989486 4.963986 4.510446 5.390726 2.661324 3.060700 4.285472 3.147142 0.000000 3.227775 2.271153 3.628730 4.520791 1.558129 5.607616 5.199530 6.115100 3.086065 3.693240 5.022019 3.433421 0.957846 0.000000 5.208052 4.762034 6.055615 0.958358 3.733170 4.789080 2.727328 3.402811 2.776973 2.935683 3.288530 1.842006 4.471511 4.687324 0.000000 4.863945 4.540324 5.672321 1.540517 3.755644 4.085856 1.784049 2.441928 2.808477 2.643838 2.405173 2.068504 4.482358 4.882844 0.977474 0.000000 2.649044 3.153755 3.140916 4.437688 4.303575 0.958277 2.645685 3.071674 4.604116 4.087076 1.656554 4.594451 4.364562 5.109975 4.551198 3.801435 0.000000 1.659491 2.228660 2.195786 4.465208 3.711640 1.549929 3.131273 3.738912 4.350608 3.975873 2.213358 4.438227 3.595021 4.321714 4.655683 4.050748 0.990534 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:-2.6141,-.001,.4342;-2.0788,-.8213,.2947;-3.3729,-.0959,-.1435;2.0533,-.0079,1.953;-.2715,-2.0019,-.3579;-1.3245,2.726,.6955;1.28,1.5403,-.6766;1.6496,2.259,-1.1906;1.2921,-1.6059,-.8027;1.2214,-.8318,-1.3702;.35,1.7989,-.4595;1.8101,-1.2678,-.0463;-1.2029,-2.1766,-.0731;-1.1575,-2.8778,.5778;2.5465,-.0595,1.133;2.2019,.6657,.5756;-1.2173,2.1879,-.0902;-1.7552,1.3727,.0748; 1.6027129 1.2574037 0.8191850 -19.13160 -19.13031 -19.12783 -19.12665 -19.12520 -19.12366 -1.03523 -1.02631 -1.02579 -1.01162 -1.00964 -1.00266 -0.55089 -0.54646 -0.54427 -0.54334 -0.54029 -0.52840 -0.44547 -0.43261 -0.41519 -0.39444 -0.38561 -0.36601 -0.33357 -0.32908 -0.32745 -0.32677 -0.32287 -0.31448 -0.00498 0.02990 0.03488 0.05034 0.06370 0.07759 0.10922 0.11784 0.12015 0.13139 0.13650 0.15036 0.15334 0.16225 0.16407 0.18996 0.19106 0.19538 0.20283 0.20624 0.22019 0.22784 0.23458 0.24507 0.25988 0.26404 0.27450 0.28515 0.29405 0.30593 0.30788 0.31591 0.35639 0.37144 0.38682 0.43198 0.47766 0.48693 0.49272 0.50523 0.51484 0.54126 0.56886 0.58129 0.59433 0.61398 0.61850 0.63254 0.89546 0.93435 0.94094 0.94681 0.96747 0.97391 0.98654 0.99682 1.00756 1.02290 1.03007 1.04082 1.04991 1.07619 1.09037 1.09752 1.10061 1.11696 1.18175 1.21988 1.25123 1.27123 1.27192 1.29885 1.30405 1.31918 1.33675 1.35683 1.36972 1.37789 1.39345 1.41518 1.43191 1.43849 1.48542 1.50012 1.56792 1.57987 1.59159 1.62513 1.64114 1.65732 1.69769 1.70296 1.75012 1.77109 1.80634 1.83259 2.01204 2.02027 2.02747 2.02835 2.03969 2.05680 2.23859 2.29768 2.30285 2.31969 2.32991 2.37965 2.46048 2.49630 2.52317 2.52970 2.57362 2.60985 2.65368 2.68172 2.71549 2.73488 2.74390 2.78490 3.07020 3.09647 3.10028 3.11962 3.12155 3.12704 3.13747 3.15251 3.16421 3.17617 3.18954 3.19829 3.29841 3.30527 3.30739 3.32403 3.33361 3.35909 3.64082 3.67317 3.70053 3.72098 3.73418 3.76408 3.87550 3.88847 3.90036 3.90864 3.91784 3.92623 4.96066 4.96343 4.97795 4.98161 5.00526 5.01473 5.34320 5.36491 5.38088 5.41825 5.42718 5.45129 5.64187 5.65544 5.67168 5.67654 5.68244 5.68782 49.85675 49.87961 49.88325 49.91329 49.92319 49.92922 1-A. -1.5424 1.8150 1.2047 2.6692 -44.9748 -35.5551 -36.9796 5.3114 -1.1007 -3.2671 -5.8050 3.6148 2.1902 5.3114 -1.1007 -3.2671 -47.6907 11.6863 5.2788 -0.6379 10.0679 -17.7089 7.4115 5.5161 20.7586 -8.5169 -841.0168 -547.5544 -126.8023 25.8781 -5.6137 40.5406 -32.4967 9.6823 -5.4356 -242.8466 -173.8297 -119.8568 -12.1358 -36.8842 9.3544 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:-1.4218,-2.1562,-1.087;-1.1234,-2.1675,-.1454;-1.1517,-3.0002,-1.4597;-.4029,3.254,1.4259;.1521,-1.3443,1.556;-1.5537,.5335,-2.6251;1.1425,1.4191,-.9419;1.8641,1.6457,-1.5358;1.1916,.0169,1.5744;1.4072,.2668,.6603;.4494,.9763,-1.4934;.8489,.8527,1.9334;-.4494,-2.1176,1.419;-.9436,-2.2353,2.2342;.4017,2.7292,1.4179;.5799,2.5057,.4859;-.7344,.1191,-2.3408;-.9914,-.7339,-1.9106; 0.000000 0.987865 0.000000 0.961398 1.556129 0.000000 6.051693 5.690470 6.928386 0.000000 3.181512 2.280231 3.679153 4.633550 0.000000 3.101198 3.691865 3.742608 5.013537 4.890555 0.000000 4.402219 4.316612 5.006178 3.370654 3.854458 3.299526 0.000000 5.045067 5.039795 5.539399 4.061698 4.629318 3.755555 0.961651 0.000000 4.316935 3.617918 4.878534 3.611537 1.712890 5.043748 2.881009 3.574747 0.000000 4.114234 3.602637 4.659942 3.575745 2.230040 4.430721 1.991184 2.633102 0.971859 0.000000 3.671323 3.764896 4.286825 3.799517 3.843465 2.342838 0.990318 1.565670 3.298887 2.461506 0.000000 4.830324 4.163292 5.509963 2.755178 2.335525 5.162713 2.945175 3.700665 0.971976 1.508525 3.452163 0.000000 2.688326 1.704106 3.091741 5.371789 0.989207 4.960040 4.540476 5.314638 2.696919 3.115699 4.342969 3.282148 0.000000 3.356451 2.387355 3.778018 5.574798 1.566644 5.625967 5.272009 6.095776 3.172863 3.776720 5.113653 3.583150 0.960570 0.000000 5.784995 5.361676 6.596891 0.960679 4.083461 4.998974 2.798822 3.469407 2.829237 2.765532 3.398555 1.996730 4.920885 5.207877 0.000000 5.311661 5.013884 6.090848 1.552224 4.018823 4.256683 1.880330 2.544795 2.784451 2.393244 2.504692 2.213643 4.827499 5.277762 0.974854 0.000000 2.687291 3.193786 3.268158 4.911751 4.255920 0.961107 2.677650 3.119352 4.364535 3.689809 1.689417 4.616658 4.384067 5.149579 4.714944 3.925946 0.000000 1.698924 2.277886 2.316288 5.232757 3.701017 1.559809 3.182375 3.735859 4.180281 3.655663 2.274769 4.547513 3.646125 4.408626 5.001214 4.325140 0.989354 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:-2.7774,.2845,.3039;-2.3649,-.6118,.2549;-3.5112,.2716,-.3171;3.0758,-.0148,1.8117;-.5993,-1.975,-.2182;-1.0186,2.7518,.9646;1.3678,1.291,-.7843;1.6627,1.853,-1.5067;.9926,-1.5642,-.6989;1.0006,-.6505,-1.03;.5318,1.6918,-.436;1.6856,-1.5349,-.018;-1.5486,-2.0914,.0344;-1.5875,-2.8359,.6401;2.9481,-.2898,.9001;2.5297,.46,.4384;-.952,2.2505,.1473;-1.6488,1.5498,.1958; 1.7287334 1.1236899 0.7658274 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= 8.24D-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 -6.06846392e-01 7.14090937e-01 4.73952126e-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 -0.000545358 0.002069807 -0.001079518 0.000225100 -0.000731849 0.001126649 -0.000425114 -0.003943323 -0.001285194 -0.003674603 0.001447535 0.000050734 0.001032808 0.000848204 0.001452925 -0.002907512 0.001480053 -0.002153497 0.000983734 0.000155475 0.004617453 0.002507077 0.001397624 -0.002339747 0.000239839 -0.001926812 0.001158074 0.002151847 0.000994540 -0.003294248 -0.000121975 -0.000807719 -0.001527011 -0.000561480 0.002666906 0.001013980 -0.000383886 -0.001038128 -0.001743856 -0.001446244 -0.000928066 0.003354295 0.002245018 -0.000973181 0.002786945 -0.000090568 -0.000201616 -0.002551410 0.001975815 0.000230187 0.000083830 -0.001204498 -0.000739638 0.000329596 0.004617453 0.001793411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.841057856442 -458.841059248720 -0.000001392278 -458.841059247131 0.000000001589 -458.841059267707 -0.000000020576 -458.841059268317 -0.000000000610 -458.841059268343 -0.000000000027 -458.841059268356 -0.000000000013 -458.841059268 7 4.573813768497e+02 -1.647838860043e+03 4.505180472956e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT5212.200S Fri Sep 30 02:30:21 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 -0.694906 0.435355 0.263699 0.256196 0.455303 0.264395 -0.771884 0.285828 -0.660517 0.283926 0.464493 0.393606 -0.726891 0.270013 -0.631864 0.382992 -0.703220 0.433476 -0.00000 -19.13787 -19.13025 -19.12586 -19.12358 -19.12153 -19.11428 -1.03267 -1.02227 -1.01774 -1.01000 -1.00523 -0.99714 -0.55362 -0.54537 -0.54280 -0.54121 -0.53392 -0.51817 -0.44169 -0.42960 -0.40869 -0.39166 -0.38121 -0.36099 -0.33622 -0.32851 -0.32423 -0.32307 -0.31893 -0.30719 -0.00008 0.02906 0.03786 0.05174 0.06247 0.09180 0.10827 0.11605 0.12457 0.12656 0.13532 0.14992 0.15696 0.16565 0.17829 0.18834 0.19094 0.20335 0.20549 0.21098 0.21917 0.22604 0.23256 0.24483 0.24977 0.26262 0.27290 0.28523 0.29463 0.30080 0.30807 0.31799 0.32069 0.35229 0.39218 0.41830 0.48624 0.49460 0.49574 0.50303 0.51082 0.55565 0.56764 0.58967 0.59576 0.61209 0.61983 0.62246 0.89069 0.91011 0.93964 0.94510 0.95695 0.97509 0.99158 1.00515 1.01189 1.02837 1.03494 1.04120 1.04924 1.07723 1.07851 1.08500 1.09556 1.12562 1.19664 1.21897 1.25693 1.27579 1.28353 1.29679 1.30696 1.31451 1.32270 1.35206 1.36520 1.37980 1.38564 1.40060 1.42000 1.42845 1.45048 1.50945 1.55292 1.56793 1.58784 1.61482 1.62924 1.64402 1.71833 1.74210 1.76404 1.76926 1.79081 1.84904 2.01365 2.01908 2.02260 2.02698 2.03039 2.13979 2.20525 2.25950 2.30803 2.31058 2.32482 2.34415 2.43702 2.46671 2.47288 2.47770 2.50446 2.57224 2.65483 2.67555 2.69083 2.71531 2.73173 2.77063 3.08131 3.09426 3.10875 3.11525 3.11852 3.13021 3.13073 3.15329 3.15827 3.17423 3.18795 3.20253 3.29379 3.30003 3.30473 3.31303 3.31557 3.38874 3.66182 3.68684 3.69287 3.71327 3.72247 3.74764 3.88121 3.88345 3.89157 3.90297 3.90848 3.92941 4.95140 4.96307 4.97164 4.98038 4.99047 5.00582 5.34450 5.36632 5.38105 5.40505 5.41848 5.44655 5.64065 5.64648 5.65403 5.66069 5.66702 5.67358 49.85646 49.86920 49.87271 49.89818 49.91102 49.92198 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 -0.699578 0.433445 0.268034 0.269149 0.438876 0.270804 -0.773068 0.286621 -0.655348 0.337761 0.462063 0.347565 -0.722015 0.275476 -0.634806 0.366686 -0.710142 0.438479 -0.00000 -2.71446691e-01 8.30446713e-01 6.35609472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6899 2.1108 1.6156 2.7462 -40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678 -3.4736 1.3263 2.1473 5.9127 2.9152 -3.6678 -37.2305 -0.3401 6.2306 -2.9065 13.2930 -3.9187 14.3106 11.8911 21.3953 -2.6205 -952.1612 -530.1705 -106.6860 30.6131 65.9805 35.5402 -19.9414 20.5997 -10.0102 -254.7486 -145.4963 -102.5044 -16.0699 -36.4397 14.9662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8410593 1.992E-9 1.444E-5 -1.5097105,1.9029781,-0.3932676,-1.4395817,-4.9886719,-2.5624933 C01 [X(H12O6)] -0.7686975 0.305198 -0.6951855 -0.000004494 -0.000013235 0.000032174 -0.000006788 -0.000000922 -0.000024709 0.000002086 0.000005994 -0.000004373 -0.000000318 0.000007380 -0.000007977 0.000008175 0.000018846 -0.000006371 -0.000000063 0.000001097 -0.000002557 0.000024205 0.000008473 0.000013683 -0.000002370 -0.000006365 -0.000007535 0.000003073 -0.000013715 0.000025265 -0.000008312 -0.000005749 -0.000010536 -0.000020368 -0.000011723 -0.000007928 0.000001500 0.000007822 -0.000008553 0.000001783 -0.000013460 0.000019783 -0.000000022 0.000001207 -0.000002798 0.000008014 -0.000033514 0.000027777 -0.000022831 0.000026733 -0.000025199 -0.000003648 -0.000004185 0.000009331 0.000020380 0.000025315 -0.000019478 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:-1.4218,-2.1562,-1.087;-1.1234,-2.1675,-.1454;-1.1517,-3.0002,-1.4597;-.4029,3.254,1.4259;.1521,-1.3443,1.556;-1.5537,.5335,-2.6251;1.1425,1.4191,-.9419;1.8641,1.6457,-1.5358;1.1916,.0169,1.5744;1.4072,.2668,.6603;.4494,.9763,-1.4934;.8489,.8527,1.9334;-.4494,-2.1176,1.419;-.9436,-2.2353,2.2342;.4017,2.7292,1.4179;.5799,2.5057,.4859;-.7344,.1191,-2.3408;-.9914,-.7339,-1.9106; Gaussian 16 GINC-CIBELES2-064 LAMSABHI Optimization 6Agua-solo CONF57 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:-1.4218,-2.1562,-1.087;-1.1234,-2.1675,-.1454;-1.1517,-3.0002,-1.4597;-.4029,3.254,1.4259;.1521,-1.3443,1.556;-1.5537,.5335,-2.6251;1.1425,1.4191,-.9419;1.8641,1.6457,-1.5358;1.1916,.0169,1.5744;1.4072,.2668,.6603;.4494,.9763,-1.4934;.8489,.8527,1.9334;-.4494,-2.1176,1.419;-.9436,-2.2353,2.2342;.4017,2.7292,1.4179;.5799,2.5057,.4859;-.7344,.1191,-2.3408;-.9914,-.7339,-1.9106; Optimization 6Agua-solo CONF57 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/CONF57/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 7 9 9 11 12 13 15 17 2 3 18 13 15 9 13 17 8 11 16 10 12 17 15 14 16 18 0.9879 0.9614 1.6989 1.7041 0.9607 1.7129 0.9892 0.9611 0.9617 0.9903 1.8803 0.9719 0.972 1.6894 1.9967 0.9606 0.9749 0.9894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 5 5 10 9 2 2 5 4 4 12 7 6 6 11 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 16 17 17 17 3 18 18 11 16 16 10 12 12 15 5 14 14 12 16 16 15 11 18 18 105.9313 113.2787 118.4169 106.6526 123.8717 118.1514 109.1937 118.2481 101.8017 142.3421 112.993 124.8933 106.922 134.3365 106.6335 89.4546 155.9341 121.7955 106.1963 113.6619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 1 9 7 1 1 9 7 1 2 5 11 18 2 5 11 18 13 13 17 17 13 13 17 17 4 6 5 4 4 6 5 4 -1 -1 -1 -1 -2 -2 -2 -2 177.5258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4234 175.3867 176.7969 185.9678 176.6834 180.8119 179.6415 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 8 8 16 16 10 10 12 12 8 11 5 10 9 9 4 12 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 9 9 12 12 15 15 13 13 13 13 17 17 17 17 17 17 17 17 13 13 13 13 16 16 12 12 15 15 16 16 5 14 5 14 6 11 6 11 6 18 6 18 2 14 2 14 15 15 15 15 4 16 7 7 121.6475 -105.2364 -7.6026 125.5135 -119.4802 16.0069 115.8068 -108.7061 -103.2777 128.5407 44.0809 -84.1008 -19.3073 -160.2123 94.8756 -46.0295 -119.1172 102.2368 -115.7111 3.8616 119.455 6.4428 -142.8134 -6.2128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00054 0.00070 0.00114 0.00159 0.00252 0.00269 0.00380 0.00399 0.00497 0.00640 0.00883 0.00904 0.01068 0.01199 0.01474 0.01606 0.01644 0.01811 0.01925 0.02108 0.02143 0.02232 0.02429 0.02557 0.02587 0.02792 0.03410 0.04639 0.06630 0.07313 0.07432 0.07687 0.08654 0.09816 0.12189 0.43024 0.44378 0.44494 0.45336 0.48941 0.49162 0.50064 0.54185 0.54218 0.54321 0.54445 0.54503 Angle between quadratic step and forces= 60.82 degrees. 1 2 3 0.00134544 0.00000234 0.00000000 0.00000190 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86679 1.81678 3.21050 3.22029 1.81542 3.23689 1.86933 1.81623 1.81726 1.87143 3.55331 1.83655 1.83677 3.19254 3.77327 1.81521 1.84221 1.86961 1.84885 1.97709 2.06677 1.86144 2.16197 2.06213 1.90579 2.06382 1.77678 2.48434 1.97210 2.17980 1.86614 2.34461 1.86111 1.56128 2.72156 2.12573 1.85347 1.98377 3.09841 3.02681 3.06108 3.08569 3.24575 3.08371 3.15576 3.13533 2.12315 -1.83672 -0.13269 2.19062 -2.08532 0.27937 2.02121 -1.89728 -1.80254 2.24346 0.76936 -1.46784 -0.33698 -2.79623 1.65589 -0.80337 -2.07899 1.78437 -2.01954 0.06740 2.08488 0.11245 -2.49256 -0.10843 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 0.00090 0.00060 -0.00000 -0.00052 0.00008 0.00000 0.00000 0.00004 0.00073 0.00000 0.00004 -0.00026 -0.00237 0.00000 0.00001 -0.00010 -0.00004 0.00068 -0.00066 -0.00012 0.00111 -0.00151 -0.00029 -0.00068 -0.00014 0.00115 -0.00082 -0.00061 -0.00008 0.00303 0.00015 0.00159 -0.00218 0.00017 0.00000 -0.00077 0.00028 0.00019 0.00009 0.00003 -0.00011 0.00011 0.00005 0.00018 0.00095 -0.00102 0.00132 -0.00065 -0.00072 -0.00117 -0.00082 -0.00127 -0.00032 0.00035 -0.00065 0.00002 -0.00143 0.00039 -0.00222 -0.00040 -0.00009 0.00086 0.00049 -0.00035 0.00305 -0.00007 -0.00382 0.00019 -0.00005 -0.00000 0.00090 0.00060 -0.00000 -0.00052 0.00008 0.00000 0.00000 0.00004 0.00073 0.00000 0.00004 -0.00026 -0.00237 0.00000 0.00001 -0.00010 -0.00004 0.00068 -0.00066 -0.00012 0.00111 -0.00151 -0.00030 -0.00068 -0.00014 0.00115 -0.00082 -0.00061 -0.00008 0.00303 0.00014 0.00158 -0.00218 0.00017 0.00000 -0.00077 0.00028 0.00019 0.00009 0.00003 -0.00011 0.00011 0.00005 0.00018 0.00095 -0.00102 0.00132 -0.00065 -0.00072 -0.00117 -0.00082 -0.00127 -0.00032 0.00035 -0.00065 0.00002 -0.00143 0.00039 -0.00222 -0.00040 -0.00009 0.00086 0.00049 -0.00035 0.00305 -0.00007 -0.00382 0.00019 1.86674 1.81678 3.21140 3.22090 1.81542 3.23638 1.86941 1.81623 1.81726 1.87147 3.55403 1.83655 1.83681 3.19227 3.77090 1.81522 1.84222 1.86950 1.84881 1.97777 2.06611 1.86131 2.16308 2.06062 1.90549 2.06314 1.77663 2.48549 1.97128 2.17919 1.86606 2.34764 1.86125 1.56286 2.71938 2.12591 1.85348 1.98300 3.09869 3.02700 3.06116 3.08571 3.24564 3.08382 3.15581 3.13552 2.12410 -1.83774 -0.13137 2.18997 -2.08604 0.27820 2.02039 -1.89854 -1.80285 2.24381 0.76870 -1.46782 -0.33841 -2.79584 1.65367 -0.80376 -2.07908 1.78523 -2.01905 0.06704 2.08794 0.11238 -2.49638 -0.10825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000009 0.004260 0.001346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514215e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 281.1109191022 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) -0.0125424725 0.000000 0.987865 0.000000 0.961398 1.556129 0.000000 6.051693 5.690470 6.928386 0.000000 3.181512 2.280231 3.679153 4.633550 0.000000 3.101198 3.691865 3.742608 5.013537 4.890555 0.000000 4.402219 4.316612 5.006178 3.370654 3.854458 3.299526 0.000000 5.045067 5.039795 5.539399 4.061698 4.629318 3.755555 0.961651 0.000000 4.316935 3.617918 4.878534 3.611537 1.712890 5.043748 2.881009 3.574747 0.000000 4.114234 3.602637 4.659942 3.575745 2.230040 4.430721 1.991184 2.633102 0.971859 0.000000 3.671323 3.764896 4.286825 3.799517 3.843465 2.342838 0.990318 1.565670 3.298887 2.461506 0.000000 4.830324 4.163292 5.509963 2.755178 2.335525 5.162713 2.945175 3.700665 0.971976 1.508525 3.452163 0.000000 2.688326 1.704106 3.091741 5.371789 0.989207 4.960040 4.540476 5.314638 2.696919 3.115699 4.342969 3.282148 0.000000 3.356451 2.387355 3.778018 5.574798 1.566644 5.625967 5.272009 6.095776 3.172863 3.776720 5.113653 3.583150 0.960570 0.000000 5.784995 5.361676 6.596891 0.960679 4.083461 4.998974 2.798822 3.469407 2.829237 2.765532 3.398555 1.996730 4.920885 5.207877 0.000000 5.311661 5.013884 6.090848 1.552224 4.018823 4.256683 1.880330 2.544795 2.784451 2.393244 2.504692 2.213643 4.827499 5.277762 0.974854 0.000000 2.687291 3.193786 3.268158 4.911751 4.255920 0.961107 2.677650 3.119352 4.364535 3.689809 1.689417 4.616658 4.384067 5.149579 4.714944 3.925946 0.000000 1.698924 2.277886 2.316288 5.232757 3.701017 1.559809 3.182375 3.735859 4.180281 3.655663 2.274769 4.547513 3.646125 4.408626 5.001214 4.325140 0.989354 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:-2.7774,.2845,.3039;-2.3649,-.6118,.2549;-3.5112,.2716,-.3171;3.0758,-.0148,1.8117;-.5993,-1.975,-.2182;-1.0186,2.7518,.9646;1.3678,1.291,-.7843;1.6627,1.853,-1.5067;.9926,-1.5642,-.6989;1.0006,-.6505,-1.03;.5318,1.6918,-.436;1.6856,-1.5349,-.018;-1.5486,-2.0914,.0344;-1.5875,-2.8359,.6401;2.9481,-.2898,.9001;2.5297,.46,.4384;-.952,2.2505,.1473;-1.6488,1.5498,.1958; 1.7287334 1.1236899 0.7658274 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= 8.24D-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 -458.841059268348 -458.841059268 1 4.573813800131e+02 -1.647838862711e+03 4.505180468003e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 2.57D+01 1.25D+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= 1.08D+00 1.58D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.13D-02 1.10D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.15D-05 6.32D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.31D-08 3.01D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.24D-11 5.57D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.09D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 300 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. 56.632 0.945 54.190 0.182 -0.479 47.092 61.262 0.608 61.067 0.568 -1.309 58.699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1185.500S Fri Sep 30 02:33:06 2022 -19.13787 -19.13025 -19.12586 -19.12358 -19.12153 -19.11428 -1.03267 -1.02227 -1.01774 -1.01000 -1.00523 -0.99714 -0.55362 -0.54537 -0.54280 -0.54121 -0.53392 -0.51817 -0.44169 -0.42960 -0.40869 -0.39166 -0.38121 -0.36099 -0.33621 -0.32851 -0.32423 -0.32307 -0.31893 -0.30719 -0.00008 0.02906 0.03786 0.05174 0.06247 0.09180 0.10827 0.11605 0.12457 0.12656 0.13532 0.14992 0.15696 0.16565 0.17829 0.18834 0.19094 0.20335 0.20549 0.21098 0.21917 0.22604 0.23256 0.24483 0.24977 0.26262 0.27290 0.28523 0.29463 0.30080 0.30807 0.31799 0.32069 0.35229 0.39218 0.41830 0.48624 0.49460 0.49574 0.50303 0.51082 0.55565 0.56764 0.58967 0.59576 0.61209 0.61983 0.62246 0.89069 0.91011 0.93964 0.94510 0.95695 0.97509 0.99158 1.00515 1.01189 1.02837 1.03494 1.04120 1.04924 1.07723 1.07851 1.08500 1.09556 1.12562 1.19664 1.21897 1.25693 1.27579 1.28353 1.29679 1.30696 1.31451 1.32270 1.35206 1.36519 1.37980 1.38564 1.40060 1.42000 1.42845 1.45048 1.50945 1.55292 1.56793 1.58784 1.61482 1.62924 1.64402 1.71833 1.74210 1.76404 1.76926 1.79081 1.84904 2.01365 2.01908 2.02260 2.02698 2.03039 2.13979 2.20525 2.25950 2.30803 2.31058 2.32482 2.34415 2.43702 2.46671 2.47288 2.47770 2.50446 2.57224 2.65483 2.67555 2.69083 2.71531 2.73173 2.77063 3.08131 3.09426 3.10875 3.11525 3.11852 3.13021 3.13073 3.15329 3.15827 3.17423 3.18795 3.20253 3.29379 3.30003 3.30473 3.31303 3.31557 3.38874 3.66182 3.68684 3.69287 3.71327 3.72247 3.74764 3.88121 3.88345 3.89157 3.90297 3.90848 3.92941 4.95140 4.96307 4.97163 4.98038 4.99047 5.00582 5.34450 5.36632 5.38105 5.40505 5.41848 5.44655 5.64065 5.64648 5.65403 5.66069 5.66702 5.67358 49.85646 49.86920 49.87271 49.89818 49.91102 49.92198 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 -0.699578 0.433445 0.268034 0.269149 0.438876 0.270804 -0.773068 0.286621 -0.655348 0.337761 0.462063 0.347565 -0.722015 0.275476 -0.634806 0.366686 -0.710143 0.438479 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.001900 -0.024385 0.029978 -0.007663 0.001029 -0.000860 -0.00000 -2.71446787e-01 8.30446775e-01 6.35609579e-01 5.66318959e+01 9.45309669e-01 5.41901788e+01 1.82260966e-01 -4.78511201e-01 4.70917094e+01 -4.9243 -2.6355 -1.1610 0.0006 0.0007 0.0015 28.5583 40.1976 54.0801 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 28.5575 40.1942 54.0792 65.3549 73.5817 132.5714 161.0583 167.4153 184.9711 197.5163 229.1725 243.7627 268.2767 293.0789 309.1951 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6899 2.1108 1.6156 2.7462 -40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678 -3.4736 1.3263 2.1473 5.9127 2.9152 -3.6678 -37.2305 -0.3401 6.2306 -2.9065 13.2930 -3.9187 14.3106 11.8911 21.3953 -2.6205 -952.1611 -530.1705 -106.6860 30.6132 65.9805 35.5402 -19.9414 20.5997 -10.0102 -254.7486 -145.4962 -102.5043 -16.0699 -36.4397 14.9662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8410593 1.114E-9 1.443E-5 0.1490959 0.1643831 -458.6766762 -458.675732 -458.7342663 -1.50971,1.9029784,-0.3932684,-1.4395828,-4.9886721,-2.5624941 C01 [X(H12O6)] -0.7686976 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3-Jul-2019 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:-1.4218,-2.1562,-1.087;-1.1234,-2.1675,-.1454;-1.1517,-3.0002,-1.4597;-.4029,3.254,1.4259;.1521,-1.3443,1.556;-1.5537,.5335,-2.6251;1.1425,1.4191,-.9419;1.8641,1.6457,-1.5358;1.1916,.0169,1.5744;1.4072,.2668,.6603;.4494,.9763,-1.4934;.8489,.8527,1.9334;-.4494,-2.1176,1.419;-.9436,-2.2353,2.2342;.4017,2.7292,1.4179;.5799,2.5057,.4859;-.7344,.1191,-2.3408;-.9914,-.7339,-1.9106; 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 CONF57 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 30 281.1109191022 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) -0.0125424725 0.000000 0.987865 0.000000 0.961398 1.556129 0.000000 6.051693 5.690470 6.928386 0.000000 3.181512 2.280231 3.679153 4.633550 0.000000 3.101198 3.691865 3.742608 5.013537 4.890555 0.000000 4.402219 4.316612 5.006178 3.370654 3.854458 3.299526 0.000000 5.045067 5.039795 5.539399 4.061698 4.629318 3.755555 0.961651 0.000000 4.316935 3.617918 4.878534 3.611537 1.712890 5.043748 2.881009 3.574747 0.000000 4.114234 3.602637 4.659942 3.575745 2.230040 4.430721 1.991184 2.633102 0.971859 0.000000 3.671323 3.764896 4.286825 3.799517 3.843465 2.342838 0.990318 1.565670 3.298887 2.461506 0.000000 4.830324 4.163292 5.509963 2.755178 2.335525 5.162713 2.945175 3.700665 0.971976 1.508525 3.452163 0.000000 2.688326 1.704106 3.091741 5.371789 0.989207 4.960040 4.540476 5.314638 2.696919 3.115699 4.342969 3.282148 0.000000 3.356451 2.387355 3.778018 5.574798 1.566644 5.625967 5.272009 6.095776 3.172863 3.776720 5.113653 3.583150 0.960570 0.000000 5.784995 5.361676 6.596891 0.960679 4.083461 4.998974 2.798822 3.469407 2.829237 2.765532 3.398555 1.996730 4.920885 5.207877 0.000000 5.311661 5.013884 6.090848 1.552224 4.018823 4.256683 1.880330 2.544795 2.784451 2.393244 2.504692 2.213643 4.827499 5.277762 0.974854 0.000000 2.687291 3.193786 3.268158 4.911751 4.255920 0.961107 2.677650 3.119352 4.364535 3.689809 1.689417 4.616658 4.384067 5.149579 4.714944 3.925946 0.000000 1.698924 2.277886 2.316288 5.232757 3.701017 1.559809 3.182375 3.735859 4.180281 3.655663 2.274769 4.547513 3.646125 4.408626 5.001214 4.325140 0.989354 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:-2.7774,.2845,.3039;-2.3649,-.6118,.2549;-3.5112,.2716,-.3171;3.0758,-.0148,1.8117;-.5993,-1.975,-.2182;-1.0186,2.7518,.9646;1.3678,1.291,-.7843;1.6627,1.853,-1.5067;.9926,-1.5642,-.6989;1.0006,-.6505,-1.03;.5318,1.6918,-.436;1.6856,-1.5349,-.018;-1.5486,-2.0914,.0344;-1.5875,-2.8359,.6401;2.9481,-.2898,.9001;2.5297,.46,.4384;-.952,2.2505,.1473;-1.6488,1.5498,.1958; 1.7287334 1.1236899 0.7658274 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= 8.24D-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 -458.841059268354 -458.841059268 1 4.573813751548e+02 -1.647838861081e+03 4.505180500285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT45.800S Fri Sep 30 02:33:13 2022 -19.13787 -19.13025 -19.12586 -19.12358 -19.12153 -19.11428 -1.03267 -1.02227 -1.01774 -1.01000 -1.00523 -0.99714 -0.55362 -0.54537 -0.54280 -0.54121 -0.53392 -0.51817 -0.44169 -0.42960 -0.40869 -0.39166 -0.38121 -0.36099 -0.33622 -0.32851 -0.32423 -0.32307 -0.31893 -0.30719 -0.00008 0.02906 0.03786 0.05174 0.06247 0.09180 0.10827 0.11605 0.12457 0.12656 0.13532 0.14992 0.15696 0.16565 0.17829 0.18834 0.19094 0.20335 0.20549 0.21098 0.21917 0.22604 0.23256 0.24483 0.24977 0.26262 0.27290 0.28523 0.29463 0.30080 0.30807 0.31799 0.32069 0.35229 0.39218 0.41830 0.48624 0.49460 0.49574 0.50303 0.51082 0.55565 0.56764 0.58967 0.59576 0.61209 0.61983 0.62246 0.89069 0.91011 0.93964 0.94510 0.95695 0.97509 0.99158 1.00515 1.01189 1.02837 1.03494 1.04120 1.04924 1.07723 1.07851 1.08500 1.09556 1.12562 1.19664 1.21897 1.25693 1.27579 1.28353 1.29679 1.30696 1.31451 1.32270 1.35206 1.36520 1.37980 1.38564 1.40060 1.42000 1.42845 1.45048 1.50945 1.55292 1.56793 1.58784 1.61482 1.62924 1.64402 1.71833 1.74210 1.76404 1.76926 1.79081 1.84904 2.01365 2.01908 2.02260 2.02698 2.03039 2.13979 2.20525 2.25950 2.30803 2.31058 2.32482 2.34415 2.43702 2.46671 2.47288 2.47770 2.50446 2.57224 2.65483 2.67555 2.69083 2.71531 2.73173 2.77063 3.08131 3.09426 3.10875 3.11525 3.11852 3.13021 3.13073 3.15329 3.15827 3.17423 3.18795 3.20253 3.29379 3.30003 3.30473 3.31303 3.31557 3.38874 3.66182 3.68684 3.69287 3.71327 3.72247 3.74764 3.88121 3.88345 3.89157 3.90297 3.90848 3.92941 4.95140 4.96307 4.97164 4.98038 4.99047 5.00582 5.34450 5.36632 5.38105 5.40505 5.41848 5.44655 5.64065 5.64648 5.65403 5.66069 5.66702 5.67358 49.85646 49.86920 49.87271 49.89818 49.91102 49.92198 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 -0.699578 0.433445 0.268034 0.269148 0.438876 0.270804 -0.773069 0.286621 -0.655348 0.337761 0.462063 0.347565 -0.722015 0.275476 -0.634805 0.366686 -0.710142 0.438479 -0.00000 -0.6899 2.1108 1.6156 2.7462 -40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678 -3.4736 1.3263 2.1473 5.9127 2.9152 -3.6678 -37.2305 -0.3401 6.2306 -2.9065 13.2930 -3.9187 14.3106 11.8911 21.3953 -2.6205 -952.1612 -530.1705 -106.6860 30.6131 65.9805 35.5402 -19.9414 20.5997 -10.0102 -254.7486 -145.4963 -102.5044 -16.0699 -36.4397 14.9662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8410593 RMSD=1.746e-09 Dipole=-0.7686973,0.305198,-0.6951854 Quadrupole=-1.5097106,1.9029779,-0.3932673,-1.4395814,-4.988672,-2.5624928 PG=C01 [X(H12O6)] 0 -1.4218295187 -2.1561628745 -1.0870171266 0 -1.123448185 -2.1675488387 -0.1453610095 0 -1.1516627255 -3.0002167702 -1.4596688577 0 -0.4028633699 3.2540237721 1.4258650935 0 0.1521235305 -1.3443279798 1.5560136897 0 -1.5536591898 0.5335262162 -2.6250748318 0 1.142528571 1.4191030099 -0.9418637643 0 1.8640649224 1.6456986559 -1.5358430871 0 1.1916395202 0.01694349 1.5744332249 0 1.4071620326 0.2667733008 0.6602966938 0 0.449361622 0.9762712101 -1.4933618133 0 0.8489028531 0.8526648332 1.9333734436 0 -0.4494296349 -2.1175591817 1.4189851562 0 -0.9435819324 -2.2352858895 2.2342450122 0 0.4017200275 2.7291562384 1.4178754089 0 0.5798828607 2.5057006187 0.4858531255 0 -0.7343925358 0.1191316634 -2.3408095357 0 -0.9914096174 -0.7338994941 -1.9105747897 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=checkguess=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:-1.4218,-2.1562,-1.087;-1.1234,-2.1675,-.1454;-1.1517,-3.0002,-1.4597;-.4029,3.254,1.4259;.1521,-1.3443,1.556;-1.5537,.5335,-2.6251;1.1425,1.4191,-.9419;1.8641,1.6457,-1.5358;1.1916,.0169,1.5744;1.4072,.2668,.6603;.4494,.9763,-1.4934;.8489,.8527,1.9334;-.4494,-2.1176,1.419;-.9436,-2.2353,2.2342;.4017,2.7292,1.4179;.5799,2.5057,.4859;-.7344,.1191,-2.3408;-.9914,-.7339,-1.9106; 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 CONF57 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 30 281.1109191022 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) -0.0125424725 0.000000 0.987865 0.000000 0.961398 1.556129 0.000000 6.051693 5.690470 6.928386 0.000000 3.181512 2.280231 3.679153 4.633550 0.000000 3.101198 3.691865 3.742608 5.013537 4.890555 0.000000 4.402219 4.316612 5.006178 3.370654 3.854458 3.299526 0.000000 5.045067 5.039795 5.539399 4.061698 4.629318 3.755555 0.961651 0.000000 4.316935 3.617918 4.878534 3.611537 1.712890 5.043748 2.881009 3.574747 0.000000 4.114234 3.602637 4.659942 3.575745 2.230040 4.430721 1.991184 2.633102 0.971859 0.000000 3.671323 3.764896 4.286825 3.799517 3.843465 2.342838 0.990318 1.565670 3.298887 2.461506 0.000000 4.830324 4.163292 5.509963 2.755178 2.335525 5.162713 2.945175 3.700665 0.971976 1.508525 3.452163 0.000000 2.688326 1.704106 3.091741 5.371789 0.989207 4.960040 4.540476 5.314638 2.696919 3.115699 4.342969 3.282148 0.000000 3.356451 2.387355 3.778018 5.574798 1.566644 5.625967 5.272009 6.095776 3.172863 3.776720 5.113653 3.583150 0.960570 0.000000 5.784995 5.361676 6.596891 0.960679 4.083461 4.998974 2.798822 3.469407 2.829237 2.765532 3.398555 1.996730 4.920885 5.207877 0.000000 5.311661 5.013884 6.090848 1.552224 4.018823 4.256683 1.880330 2.544795 2.784451 2.393244 2.504692 2.213643 4.827499 5.277762 0.974854 0.000000 2.687291 3.193786 3.268158 4.911751 4.255920 0.961107 2.677650 3.119352 4.364535 3.689809 1.689417 4.616658 4.384067 5.149579 4.714944 3.925946 0.000000 1.698924 2.277886 2.316288 5.232757 3.701017 1.559809 3.182375 3.735859 4.180281 3.655663 2.274769 4.547513 3.646125 4.408626 5.001214 4.325140 0.989354 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:-2.7774,.2845,.3039;-2.3649,-.6118,.2549;-3.5112,.2716,-.3171;3.0758,-.0148,1.8117;-.5993,-1.975,-.2182;-1.0186,2.7518,.9646;1.3678,1.291,-.7843;1.6627,1.853,-1.5067;.9926,-1.5642,-.6989;1.0006,-.6505,-1.03;.5318,1.6918,-.436;1.6856,-1.5349,-.018;-1.5486,-2.0914,.0344;-1.5875,-2.8359,.6401;2.9481,-.2898,.9001;2.5297,.46,.4384;-.952,2.2505,.1473;-1.6488,1.5498,.1958; 1.7287334 1.1236899 0.7658274 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= 8.24D-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 -458.841059268354 -458.841059268 1 4.573813751548e+02 -1.647838861081e+03 4.505180500285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.5014 165.28 0.0038 0.000 29 32 0.10042 30 31 0.68020 30 33 -0.11376 -458.565388691 2 Singlet-A 7.7490 160.00 0.0768 0.000 28 32 -0.13473 29 31 0.62541 29 33 -0.14607 30 32 0.16585 3 Singlet-A 7.8825 157.29 0.0292 0.000 27 31 -0.41870 27 32 0.17086 28 31 0.49218 28 32 -0.10203 29 32 -0.11166 4 Singlet-A 7.9006 156.93 0.0617 0.000 26 31 0.64166 26 33 0.17799 27 31 -0.16364 5 Singlet-A 7.9308 156.33 0.0682 0.000 26 31 0.18406 27 31 0.46763 27 32 -0.15653 28 31 0.40651 28 33 -0.11520 29 32 -0.13078 6 Singlet-A 8.0686 153.66 0.0672 0.000 25 31 0.66324 25 32 0.16253 25 34 0.10843 7 Singlet-A 8.3606 148.30 0.0069 0.000 28 31 -0.13348 29 31 -0.22916 29 33 -0.13108 30 32 0.58629 30 33 0.16501 8 Singlet-A 8.4666 146.44 0.0013 0.000 28 31 -0.17058 28 33 -0.12651 29 31 0.12273 29 32 -0.31628 29 34 0.21489 30 31 0.14425 30 32 -0.16395 30 33 0.45260 30 34 0.10776 9 Singlet-A 8.6360 143.57 0.0053 0.000 24 31 0.12164 27 31 0.11339 27 32 0.30490 28 32 0.27121 28 34 -0.12963 28 35 0.11182 29 31 0.15114 29 32 -0.14536 29 33 0.30400 29 34 0.11068 30 32 0.22763 30 33 -0.12457 30 34 0.16153 10 Singlet-A 8.6528 143.29 0.0045 0.000 27 31 0.21185 27 32 0.44087 27 35 -0.21486 28 32 -0.33225 29 33 -0.15147 30 32 -0.11988 30 33 -0.10201 11 Singlet-A 8.6950 142.59 0.0266 0.000 27 31 0.10485 27 32 0.23013 28 31 0.13565 28 32 0.13077 28 33 0.18347 29 32 0.37528 30 33 0.43574 12 Singlet-A 8.8344 140.34 0.0034 0.000 24 31 0.42220 26 31 -0.10472 26 32 -0.25605 26 33 0.24845 26 34 -0.13225 28 32 0.23150 29 33 -0.19659 30 34 -0.10168 13 Singlet-A 8.8885 139.49 0.0039 0.000 24 31 0.19879 26 31 0.11512 26 32 0.42079 26 33 -0.25262 26 34 0.16940 26 35 0.11072 28 32 0.25401 29 33 -0.18612 30 34 -0.16060 14 Singlet-A 8.9526 138.49 0.0203 0.000 24 31 0.38771 26 32 0.19568 27 32 -0.10324 28 32 -0.25390 28 33 -0.10783 29 32 0.29550 29 33 0.16693 30 34 0.27706 15 Singlet-A 8.9749 138.15 0.0131 0.000 24 31 0.14349 27 32 -0.10167 27 33 0.12616 28 32 -0.21216 28 33 0.48695 28 35 0.13834 29 32 -0.24643 29 34 -0.21360 16 Singlet-A 9.0147 137.54 0.0100 0.000 24 31 -0.13151 26 31 -0.14057 26 32 0.41029 26 33 0.44144 26 35 -0.19725 30 34 -0.14393 17 Singlet-A 9.0459 137.06 0.0074 0.000 27 33 0.64176 27 34 -0.16829 28 33 -0.16324 18 Singlet-A 9.0556 136.91 0.0099 0.000 25 32 0.19662 25 34 0.10498 26 32 0.13013 26 33 0.11433 28 32 0.10240 29 33 -0.34869 30 34 0.48319 19 Singlet-A 9.1065 136.15 0.0059 0.000 24 31 0.17363 25 31 -0.17443 25 32 0.53109 25 34 0.25046 29 33 0.12079 30 34 -0.21486 20 Singlet-A 9.2746 133.68 0.0125 0.000 25 33 -0.19410 28 33 0.24465 28 34 -0.21178 29 33 -0.19522 29 34 0.48351 30 35 0.12706 PT1133.600S Fri Sep 30 02:35:44 2022 -19.13787 -19.13025 -19.12586 -19.12358 -19.12153 -19.11428 -1.03267 -1.02227 -1.01774 -1.01000 -1.00523 -0.99714 -0.55362 -0.54537 -0.54280 -0.54121 -0.53392 -0.51817 -0.44169 -0.42960 -0.40869 -0.39166 -0.38121 -0.36099 -0.33622 -0.32851 -0.32423 -0.32307 -0.31893 -0.30719 -0.00008 0.02906 0.03786 0.05174 0.06247 0.09180 0.10827 0.11605 0.12457 0.12656 0.13532 0.14992 0.15696 0.16565 0.17829 0.18834 0.19094 0.20335 0.20549 0.21098 0.21917 0.22604 0.23256 0.24483 0.24977 0.26262 0.27290 0.28523 0.29463 0.30080 0.30807 0.31799 0.32069 0.35229 0.39218 0.41830 0.48624 0.49460 0.49574 0.50303 0.51082 0.55565 0.56764 0.58967 0.59576 0.61209 0.61983 0.62246 0.89069 0.91011 0.93964 0.94510 0.95695 0.97509 0.99158 1.00515 1.01189 1.02837 1.03494 1.04120 1.04924 1.07723 1.07851 1.08500 1.09556 1.12562 1.19664 1.21897 1.25693 1.27579 1.28353 1.29679 1.30696 1.31451 1.32270 1.35206 1.36520 1.37980 1.38564 1.40060 1.42000 1.42845 1.45048 1.50945 1.55292 1.56793 1.58784 1.61482 1.62924 1.64402 1.71833 1.74210 1.76404 1.76926 1.79081 1.84904 2.01365 2.01908 2.02260 2.02698 2.03039 2.13979 2.20525 2.25950 2.30803 2.31058 2.32482 2.34415 2.43702 2.46671 2.47288 2.47770 2.50446 2.57224 2.65483 2.67555 2.69083 2.71531 2.73173 2.77063 3.08131 3.09426 3.10875 3.11525 3.11852 3.13021 3.13073 3.15329 3.15827 3.17423 3.18795 3.20253 3.29379 3.30003 3.30473 3.31303 3.31557 3.38874 3.66182 3.68684 3.69287 3.71327 3.72247 3.74764 3.88121 3.88345 3.89157 3.90297 3.90848 3.92941 4.95140 4.96307 4.97164 4.98038 4.99047 5.00582 5.34450 5.36632 5.38105 5.40505 5.41848 5.44655 5.64065 5.64648 5.65403 5.66069 5.66702 5.67358 49.85646 49.86920 49.87271 49.89818 49.91102 49.92198 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 -0.699578 0.433445 0.268034 0.269148 0.438876 0.270804 -0.773069 0.286621 -0.655348 0.337761 0.462063 0.347565 -0.722015 0.275476 -0.634805 0.366686 -0.710142 0.438479 -0.00000 -0.6899 2.1108 1.6156 2.7462 -40.7397 -35.9398 -35.1188 5.9127 2.9152 -3.6678 -3.4736 1.3263 2.1473 5.9127 2.9152 -3.6678 -37.2305 -0.3401 6.2306 -2.9065 13.2930 -3.9187 14.3106 11.8911 21.3953 -2.6205 -952.1612 -530.1705 -106.6860 30.6131 65.9805 35.5402 -19.9414 20.5997 -10.0102 -254.7486 -145.4963 -102.5044 -16.0699 -36.4397 14.9662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8410593 RMSD=1.746e-09 PG=C01 [X(H12O6)] 0 -1.4218295187 -2.1561628745 -1.0870171266 0 -1.123448185 -2.1675488387 -0.1453610095 0 -1.1516627255 -3.0002167702 -1.4596688577 0 -0.4028633699 3.2540237721 1.4258650935 0 0.1521235305 -1.3443279798 1.5560136897 0 -1.5536591898 0.5335262162 -2.6250748318 0 1.142528571 1.4191030099 -0.9418637643 0 1.8640649224 1.6456986559 -1.5358430871 0 1.1916395202 0.01694349 1.5744332249 0 1.4071620326 0.2667733008 0.6602966938 0 0.449361622 0.9762712101 -1.4933618133 0 0.8489028531 0.8526648332 1.9333734436 0 -0.4494296349 -2.1175591817 1.4189851562 0 -0.9435819324 -2.2352858895 2.2342450122 0 0.4017200275 2.7291562384 1.4178754089 0 0.5798828607 2.5057006187 0.4858531255 0 -0.7343925358 0.1191316634 -2.3408095357 0 -0.9914096174 -0.7338994941 -1.9105747897 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=checkguess=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:-1.4218,-2.1562,-1.087;-1.1234,-2.1675,-.1454;-1.1517,-3.0002,-1.4597;-.4029,3.254,1.4259;.1521,-1.3443,1.556;-1.5537,.5335,-2.6251;1.1425,1.4191,-.9419;1.8641,1.6457,-1.5358;1.1916,.0169,1.5744;1.4072,.2668,.6603;.4494,.9763,-1.4934;.8489,.8527,1.9334;-.4494,-2.1176,1.419;-.9436,-2.2353,2.2342;.4017,2.7292,1.4179;.5799,2.5057,.4859;-.7344,.1191,-2.3408;-.9914,-.7339,-1.9106; 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 CONF57 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 30 281.1109191022 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) -0.0125424725 0.000000 0.987865 0.000000 0.961398 1.556129 0.000000 6.051693 5.690470 6.928386 0.000000 3.181512 2.280231 3.679153 4.633550 0.000000 3.101198 3.691865 3.742608 5.013537 4.890555 0.000000 4.402219 4.316612 5.006178 3.370654 3.854458 3.299526 0.000000 5.045067 5.039795 5.539399 4.061698 4.629318 3.755555 0.961651 0.000000 4.316935 3.617918 4.878534 3.611537 1.712890 5.043748 2.881009 3.574747 0.000000 4.114234 3.602637 4.659942 3.575745 2.230040 4.430721 1.991184 2.633102 0.971859 0.000000 3.671323 3.764896 4.286825 3.799517 3.843465 2.342838 0.990318 1.565670 3.298887 2.461506 0.000000 4.830324 4.163292 5.509963 2.755178 2.335525 5.162713 2.945175 3.700665 0.971976 1.508525 3.452163 0.000000 2.688326 1.704106 3.091741 5.371789 0.989207 4.960040 4.540476 5.314638 2.696919 3.115699 4.342969 3.282148 0.000000 3.356451 2.387355 3.778018 5.574798 1.566644 5.625967 5.272009 6.095776 3.172863 3.776720 5.113653 3.583150 0.960570 0.000000 5.784995 5.361676 6.596891 0.960679 4.083461 4.998974 2.798822 3.469407 2.829237 2.765532 3.398555 1.996730 4.920885 5.207877 0.000000 5.311661 5.013884 6.090848 1.552224 4.018823 4.256683 1.880330 2.544795 2.784451 2.393244 2.504692 2.213643 4.827499 5.277762 0.974854 0.000000 2.687291 3.193786 3.268158 4.911751 4.255920 0.961107 2.677650 3.119352 4.364535 3.689809 1.689417 4.616658 4.384067 5.149579 4.714944 3.925946 0.000000 1.698924 2.277886 2.316288 5.232757 3.701017 1.559809 3.182375 3.735859 4.180281 3.655663 2.274769 4.547513 3.646125 4.408626 5.001214 4.325140 0.989354 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:-2.7774,.2845,.3039;-2.3649,-.6118,.2549;-3.5112,.2716,-.3171;3.0758,-.0148,1.8117;-.5993,-1.975,-.2182;-1.0186,2.7518,.9646;1.3678,1.291,-.7843;1.6627,1.853,-1.5067;.9926,-1.5642,-.6989;1.0006,-.6505,-1.03;.5318,1.6918,-.436;1.6856,-1.5349,-.018;-1.5486,-2.0914,.0344;-1.5875,-2.8359,.6401;2.9481,-.2898,.9001;2.5297,.46,.4384;-.952,2.2505,.1473;-1.6488,1.5498,.1958; 1.7287334 1.1236899 0.7658274 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= 4.94D-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 -458.845917474952 -458.859415177505 -0.013497702554 -458.859496385455 -0.000081207950 -458.859547296408 -0.000050910952 -458.859560807112 -0.000013510704 -458.859560907851 -0.000000100739 -458.859560949987 -0.000000042136 -458.859560951718 -0.000000001730 -458.859560951746 -0.000000000028 -458.859560952 9 4.573296335700e+02 -1.647885479179e+03 4.505979080278e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT423S Fri Sep 30 02:36:42 2022 -19.13615 -19.12917 -19.12520 -19.12296 -19.12085 -19.11442 -1.03045 -1.02027 -1.01592 -1.00767 -1.00338 -0.99556 -0.55108 -0.54324 -0.54064 -0.53915 -0.53207 -0.51701 -0.44076 -0.42907 -0.40883 -0.39114 -0.38141 -0.36115 -0.33518 -0.32805 -0.32424 -0.32293 -0.31895 -0.30778 -0.00079 0.02817 0.03699 0.05086 0.06142 0.09050 0.10920 0.11566 0.12367 0.12625 0.13506 0.14872 0.15549 0.16445 0.17697 0.18661 0.18930 0.20062 0.20242 0.20890 0.21639 0.22436 0.23002 0.24114 0.24778 0.25974 0.26839 0.28146 0.29054 0.29762 0.30523 0.31118 0.31385 0.34390 0.38082 0.39590 0.46137 0.47484 0.47595 0.48121 0.48478 0.49848 0.52953 0.54458 0.55708 0.57070 0.58419 0.58801 0.59069 0.60701 0.61525 0.63719 0.66241 0.68783 0.70187 0.71507 0.74165 0.75729 0.76944 0.78347 0.79017 0.80744 0.81153 0.81524 0.83498 0.84305 0.84450 0.86312 0.86661 0.86994 0.89239 0.90773 0.91712 0.92160 0.94634 0.94977 0.95875 0.97640 0.99773 1.01588 1.02181 1.02266 1.03778 1.04721 1.07345 1.08408 1.09894 1.10913 1.11733 1.11769 1.12996 1.13549 1.15053 1.15538 1.16223 1.17915 1.18405 1.18796 1.20116 1.21855 1.26459 1.27218 1.28459 1.30780 1.30977 1.31582 1.32944 1.35331 1.38449 1.38701 1.41065 1.43738 1.45768 1.49153 1.50412 1.53320 1.53489 1.55899 1.57501 1.58640 1.59483 1.61944 1.65577 1.68156 1.72631 1.75965 1.78726 1.82908 1.87346 1.90679 1.91922 1.96291 1.97589 2.14351 2.18118 2.18887 2.22864 2.24159 2.66132 2.69231 2.69585 2.71075 2.73468 2.74712 2.76715 2.79491 2.82583 2.84880 2.86961 2.88990 3.07093 3.09327 3.13062 3.13782 3.14786 3.16026 3.17059 3.19574 3.26114 3.26731 3.28408 3.30995 3.31865 3.33555 3.34452 3.36796 3.38459 3.38683 3.40152 3.41174 3.42422 3.43640 3.46624 3.48518 3.50869 3.52039 3.53578 3.54129 3.54795 3.57403 3.75128 3.77252 3.79106 3.83589 3.84157 3.97939 3.98480 3.99164 3.99758 4.01169 4.03307 4.06430 4.10715 4.12017 4.15928 4.19133 4.20941 4.24360 4.27177 4.29009 4.31214 4.31989 4.36927 4.39847 4.62354 4.63808 4.64300 4.64801 4.65508 4.71739 4.80229 4.83087 4.83392 4.85034 4.87178 4.88045 5.03739 5.06875 5.08311 5.09640 5.10849 5.11639 5.13406 5.14664 5.16015 5.17735 5.18620 5.21196 5.23588 5.24453 5.24952 5.26011 5.27142 5.28340 5.29460 5.36616 5.38890 5.39931 5.41958 5.42704 5.45571 5.47051 5.47675 5.48257 5.48968 5.50108 5.51275 5.54677 5.56928 5.57721 5.58539 5.58833 5.60224 5.61711 5.62378 5.65727 5.70030 5.72654 5.73715 5.78143 5.78625 5.80020 5.82632 5.89774 6.92847 6.93959 6.95775 6.97416 6.98503 6.98705 7.01259 7.03121 7.04786 7.06591 7.07086 7.09271 14.33646 14.35849 14.36598 14.36980 14.37811 14.38256 14.39161 14.39706 14.40529 14.41454 14.42494 14.43383 14.44014 14.44566 14.45532 14.46944 14.48463 14.50853 14.65007 14.65543 14.65726 14.66062 14.67063 14.68462 15.05124 15.05826 15.06286 15.06841 15.08208 15.11482 49.97634 49.99428 50.00718 50.01513 50.02466 50.03219 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 -0.711978 0.479107 0.230658 0.229271 0.483352 0.226306 -0.728124 0.238890 -0.677375 0.343264 0.500437 0.331275 -0.712152 0.226166 -0.625562 0.394976 -0.712953 0.484442 -0.00000 -0.6523 1.9615 1.4821 2.5436 -40.1339 -35.6331 -35.0184 5.3802 2.7256 -3.5453 -3.2055 1.2954 1.9101 5.3802 2.7256 -3.5453 -35.3356 -0.3696 6.0560 -2.7530 11.7446 -3.7155 13.7905 11.4751 20.2957 -2.8829 -942.4375 -528.2645 -106.3484 25.6241 64.2865 33.8393 -19.2668 19.8553 -9.6956 -252.9332 -145.0505 -101.7976 -16.2877 -35.5725 14.2848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-064 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF57 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.859561 RMSD=7.326e-09 Dipole=-0.7092429,0.27732,-0.6492415 Quadrupole=-1.4727157,1.7042226,-0.2315069,-1.2890498,-4.6664123,-2.3163828 PG=C01 [X(H12O6)] 0 -1.4218295187 -2.1561628745 -1.0870171266 0 -1.123448185 -2.1675488387 -0.1453610095 0 -1.1516627255 -3.0002167702 -1.4596688577 0 -0.4028633699 3.2540237721 1.4258650935 0 0.1521235305 -1.3443279798 1.5560136897 0 -1.5536591898 0.5335262162 -2.6250748318 0 1.142528571 1.4191030099 -0.9418637643 0 1.8640649224 1.6456986559 -1.5358430871 0 1.1916395202 0.01694349 1.5744332249 0 1.4071620326 0.2667733008 0.6602966938 0 0.449361622 0.9762712101 -1.4933618133 0 0.8489028531 0.8526648332 1.9333734436 0 -0.4494296349 -2.1175591817 1.4189851562 0 -0.9435819324 -2.2352858895 2.2342450122 0 0.4017200275 2.7291562384 1.4178754089 0 0.5798828607 2.5057006187 0.4858531255 0 -0.7343925358 0.1191316634 -2.3408095357 0 -0.9914096174 -0.7338994941 -1.9105747897