Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 6Agua-solo CONF62 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:-2.4187,1.235,.5418;-2.1406,.4043,.9988;-2.3924,1.9238,1.2072;.7323,1.1488,-1.1443;2.8048,-2.1531,-1.2438;-1.1777,1.1827,-2.2264;-1.5065,-.9631,1.7205;-.531,-1.0541,1.5953;1.1343,-1.0825,1.3678;1.3848,-.2026,1.0639;-1.6822,-1.1858,2.6348;1.3381,-1.6313,.588;1.8796,-1.9071,-1.2038;1.8614,-.9401,-1.326;1.6481,.8383,-.9194;2.2401,1.5394,-1.1939;-.7796,1.6621,-1.4971;-1.4003,1.5413,-.7351; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212870/Gau-13883.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212870/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF62 #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 CONF62 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 4 5 6 7 7 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.988 0.958 1.6618 1.6711 0.9928 1.6352 0.9582 0.9592 0.9877 0.9574 1.681 0.964 0.975 1.8921 0.9749 1.8367 0.9578 0.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 8 8 8 10 9 5 5 12 13 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 13 12 14 14 15 14 16 16 6 18 18 105.9975 109.7475 112.5961 113.296 122.2198 106.312 106.5425 108.9516 101.9669 154.0545 110.6917 105.5137 88.2098 159.2044 111.0878 106.0413 124.9925 113.0058 112.0393 105.3071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 1 1 15 7 1 2 4 8 18 2 4 8 18 7 17 9 17 7 17 9 17 4 7 6 9 4 7 6 9 -1 -1 -1 -1 -2 -2 -2 -2 174.2147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5363 177.441 177.3099 178.2879 179.5572 176.4787 177.5015 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 2 2 11 11 14 14 16 16 8 10 9 9 5 12 13 13 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 12 12 13 13 14 14 7 7 7 7 17 17 17 17 9 9 9 9 17 17 17 17 12 12 13 13 14 14 15 15 8 11 8 11 4 6 4 6 10 12 10 12 6 18 6 18 13 13 5 14 15 15 4 16 -91.7527 36.3554 28.3954 156.5035 -33.8081 88.1078 83.8254 -154.2587 14.0498 -94.8533 -121.6717 129.4252 -29.3734 89.3684 109.5026 -131.7556 107.1644 -5.201 98.7111 -7.206 -110.5279 0.462 -93.3711 137.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 284.7113971097 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= 5.32D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 29 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00111 0.00155 0.00247 0.00366 0.00580 0.00726 0.00953 0.01129 0.01492 0.01571 0.01805 0.01909 0.02178 0.02340 0.02574 0.02918 0.04047 0.04578 0.05764 0.06167 0.06426 0.07080 0.07473 0.07929 0.08674 0.09476 0.10632 0.11503 0.12309 0.13387 0.14056 0.14887 0.15251 0.17388 0.21626 0.46874 0.47158 0.48934 0.49732 0.51837 0.53654 0.54702 0.55750 0.55911 0.56020 0.56442 0.57100 -4.57267383e-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 1.86404 1.81594 3.22101 3.24223 1.87559 3.17227 1.81570 1.81713 1.86882 1.81445 3.22389 1.83677 1.83760 3.76219 1.84178 3.57520 1.81688 1.86826 1.85799 1.96379 2.08609 1.98496 2.27296 1.86929 1.91364 2.01492 1.77733 2.49377 2.29918 1.86141 1.57251 2.68486 1.95657 1.85700 2.22898 2.06404 1.97778 1.84843 2.99301 3.08098 3.04266 3.08672 3.16142 3.13001 3.08777 3.11649 -1.94833 0.52575 0.34170 2.81578 -0.49342 1.77573 1.69813 -2.31591 0.22375 -1.74937 -2.39324 1.91683 -0.50903 1.65659 2.02717 -2.09039 1.94067 -0.13086 2.03408 0.06753 -2.60035 -0.26069 -1.43023 2.50791 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00033 0.00003 -0.00006 0.00049 0.00000 -0.00001 0.00001 -0.00000 -0.00006 0.00002 0.00003 -0.00034 0.00001 -0.00009 0.00000 -0.00004 0.00004 0.00021 0.00023 -0.00039 -0.00022 -0.00004 -0.00011 -0.00002 -0.00005 -0.00004 0.00021 -0.00000 0.00016 0.00002 0.00034 0.00001 -0.00024 -0.00001 -0.00040 0.00003 0.00020 -0.00007 0.00024 0.00019 0.00016 -0.00006 0.00007 -0.00010 -0.00062 -0.00181 -0.00001 -0.00119 0.00055 0.00029 0.00109 0.00084 -0.00051 -0.00042 0.00049 0.00058 -0.00023 -0.00057 -0.00017 -0.00051 -0.00031 -0.00013 0.00032 0.00010 0.00026 0.00054 -0.00077 -0.00096 -0.00001 -0.00000 0.00004 0.00012 0.00002 -0.00028 0.00000 0.00000 0.00003 -0.00000 -0.00019 -0.00000 -0.00001 0.00001 -0.00001 0.00019 -0.00000 -0.00002 0.00000 0.00017 0.00002 -0.00012 -0.00007 -0.00000 -0.00013 0.00000 0.00003 0.00000 0.00007 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00005 0.00004 0.00019 0.00002 -0.00016 -0.00014 0.00013 -0.00030 0.00001 -0.00000 0.00003 0.00009 0.00021 -0.00019 0.00034 -0.00006 -0.00034 -0.00018 -0.00023 -0.00007 -0.00030 -0.00028 0.00000 0.00002 -0.00005 0.00016 0.00001 0.00021 -0.00001 0.00013 -0.00002 -0.00000 -0.00001 0.00005 -0.00013 -0.00019 -0.00000 -0.00001 0.00037 0.00014 -0.00004 0.00021 0.00000 -0.00001 0.00004 -0.00000 -0.00024 0.00002 0.00002 -0.00033 0.00000 0.00011 -0.00000 -0.00006 0.00004 0.00038 0.00026 -0.00051 -0.00029 -0.00004 -0.00024 -0.00001 -0.00002 -0.00004 0.00028 -0.00001 0.00013 0.00002 0.00037 0.00005 -0.00029 0.00003 -0.00021 0.00005 0.00004 -0.00021 0.00037 -0.00011 0.00017 -0.00007 0.00009 -0.00001 -0.00041 -0.00200 0.00033 -0.00126 0.00021 0.00011 0.00086 0.00076 -0.00081 -0.00071 0.00050 0.00060 -0.00027 -0.00041 -0.00016 -0.00030 -0.00032 -0.00000 0.00030 0.00010 0.00025 0.00059 -0.00090 -0.00115 1.86404 1.81593 3.22138 3.24237 1.87555 3.17248 1.81570 1.81712 1.86886 1.81445 3.22365 1.83679 1.83762 3.76186 1.84178 3.57531 1.81688 1.86820 1.85803 1.96417 2.08635 1.98445 2.27266 1.86925 1.91340 2.01491 1.77731 2.49373 2.29946 1.86140 1.57263 2.68488 1.95694 1.85704 2.22869 2.06407 1.97757 1.84848 2.99305 3.08078 3.04303 3.08661 3.16159 3.12994 3.08786 3.11649 -1.94874 0.52375 0.34203 2.81453 -0.49321 1.77584 1.69899 -2.31515 0.22294 -1.75008 -2.39274 1.91743 -0.50931 1.65618 2.02701 -2.09069 1.94035 -0.13086 2.03439 0.06762 -2.60010 -0.26010 -1.43114 2.50676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001630 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.285424e-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 4 5 6 7 7 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.9864 0.961 1.7045 1.7157 0.9925 1.6787 0.9608 0.9616 0.9889 0.9602 1.706 0.972 0.9724 1.9909 0.9746 1.8919 0.9615 0.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 8 8 8 10 9 5 5 12 13 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 13 12 14 14 15 14 16 16 6 18 18 106.4548 112.5167 119.5241 113.7301 130.2307 107.1024 109.6437 115.4464 101.8336 142.8824 131.7334 106.6511 90.0981 153.8309 112.1033 106.398 127.7114 118.2609 113.3186 105.907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 1 1 15 7 2 4 8 18 2 4 8 7 17 9 17 7 17 9 4 7 6 9 4 7 6 -1 -1 -1 -1 -2 -2 -2 171.4871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5273 174.3315 176.8558 181.1358 179.3364 176.9161 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 2 2 11 11 14 14 16 16 8 10 9 9 5 12 13 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 12 12 13 13 14 7 7 7 7 17 17 17 17 9 9 9 9 17 17 17 17 12 12 13 13 14 14 15 8 11 8 11 4 6 4 6 10 12 10 12 6 18 6 18 13 13 5 14 15 15 4 -111.6311 30.1235 19.5779 161.3325 -28.2709 101.7417 97.2955 -132.6919 12.8197 -100.2317 -137.1224 109.8263 -29.1655 94.9155 116.1485 -119.7705 111.192 -7.4977 116.5443 3.8691 -148.9889 -14.9367 -81.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0129687122 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:-2.4187,1.235,.5418;-2.1406,.4043,.9988;-2.3924,1.9238,1.2072;.7323,1.1488,-1.1443;2.8048,-2.1531,-1.2439;-1.1777,1.1827,-2.2264;-1.5065,-.9631,1.7205;-.531,-1.0541,1.5953;1.1343,-1.0825,1.3678;1.3848,-.2026,1.0639;-1.6822,-1.1858,2.6348;1.3381,-1.6313,.588;1.8796,-1.9071,-1.2038;1.8614,-.9401,-1.326;1.6481,.8383,-.9194;2.2401,1.5394,-1.1939;-.7796,1.6621,-1.4971;-1.4003,1.5413,-.7351; 0.000000 0.987988 0.000000 0.958049 1.554254 0.000000 3.574834 3.660721 3.986689 0.000000 6.477138 6.002291 7.045555 3.899739 0.000000 3.034124 3.454675 3.716709 2.195466 5.287107 0.000000 2.655687 1.671132 3.063074 4.204656 5.365712 4.504427 0.000000 3.148516 2.252499 3.533196 3.735546 4.516237 4.475123 0.987692 0.000000 4.321665 3.615525 4.636938 3.383907 3.279856 4.836767 2.666940 1.681039 0.000000 4.099552 3.577934 4.337007 2.669940 3.338672 4.394533 3.060911 2.162844 0.963965 0.000000 3.283767 2.327060 3.494616 5.055903 6.009437 5.430970 0.957356 1.556671 3.090148 3.583470 0.000000 4.725557 4.051382 5.190196 3.331165 2.404058 4.708321 3.133766 2.200266 0.975016 1.506535 3.675592 0.000000 5.603153 5.133833 6.224017 3.264701 0.958228 4.465353 4.572539 3.791251 2.801513 2.879710 5.285999 1.892100 0.000000 5.151620 4.819585 5.719579 2.381459 1.538913 3.814832 4.541393 3.777660 2.793821 2.546154 5.320319 2.101226 0.974859 0.000000 4.339494 4.268720 4.693152 0.992780 3.223671 3.132361 4.490551 3.827969 3.030597 2.255320 5.274495 2.909836 2.769789 1.836729 0.000000 4.980989 5.028651 5.231914 1.558382 3.735783 3.588130 5.365916 4.710118 3.828743 2.977256 6.121335 3.747262 3.465305 2.511721 0.957817 0.000000 2.650712 3.108657 3.159498 1.635203 5.241039 0.959236 4.215743 4.123420 4.404934 3.836812 5.098814 4.436064 4.460567 3.711572 2.627945 3.037421 0.000000 1.661792 2.201623 2.214243 2.206698 5.620565 1.549870 3.508968 3.594802 4.210768 3.746310 4.344288 4.394824 4.782136 4.140678 3.133797 3.669223 0.990187 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:-2.7729,.2599,-.1074;-2.3199,-.6128,-.2039;-3.2257,.2305,.7364;.469,1.6853,.3804;3.6543,-.2943,-.6887;-.8856,2.3653,-1.2079;-1.4131,-2.0137,-.2936;-.4966,-1.909,.0593;1.0195,-1.635,.7318;.9591,-.803,1.215;-1.7349,-2.8521,.0381;1.646,-1.41,.0194;2.7414,-.2286,-.9727;2.3608,.5072,-.4588;1.3243,1.3799,.7812;1.6247,2.0961,1.3418;-.9489,2.1764,-.2696;-1.6536,1.4855,-.189; 1.7515137 1.1889718 0.8037634 -19.13200 -19.12765 -19.12596 -19.12593 -19.12384 -19.12327 -1.03407 -1.02497 -1.02425 -1.01209 -1.00764 -1.00155 -0.55105 -0.54611 -0.54247 -0.54053 -0.53728 -0.52753 -0.44223 -0.43269 -0.41179 -0.39217 -0.38812 -0.36635 -0.33269 -0.32865 -0.32507 -0.32264 -0.31992 -0.31691 -0.00168 0.02687 0.03974 0.05507 0.06337 0.08273 0.11071 0.11756 0.12134 0.12822 0.13724 0.14605 0.15974 0.16459 0.17185 0.18265 0.18814 0.19650 0.20203 0.21492 0.22428 0.22684 0.23403 0.25299 0.25683 0.27023 0.27617 0.29059 0.29522 0.30337 0.31552 0.33068 0.34766 0.36991 0.39205 0.42285 0.47620 0.49218 0.50129 0.51144 0.52072 0.54645 0.57240 0.58613 0.58856 0.60859 0.62391 0.63661 0.89854 0.93662 0.94442 0.95629 0.96097 0.97586 0.98507 1.00873 1.01820 1.02257 1.02912 1.04009 1.04373 1.07132 1.08264 1.09329 1.11257 1.11567 1.19775 1.24589 1.24982 1.25758 1.26447 1.28167 1.30511 1.31740 1.32865 1.35602 1.36642 1.37870 1.39632 1.42040 1.44122 1.45384 1.47571 1.50259 1.57108 1.60472 1.60705 1.61501 1.62397 1.65566 1.66723 1.71933 1.77596 1.80272 1.80818 1.81914 2.01360 2.02099 2.02595 2.02963 2.04310 2.08458 2.21447 2.28600 2.30689 2.32547 2.34108 2.35880 2.46035 2.47459 2.52442 2.54015 2.56592 2.63186 2.64467 2.68418 2.72115 2.75279 2.75464 2.79734 3.06419 3.09168 3.10123 3.11791 3.12213 3.12922 3.13314 3.14520 3.17253 3.17617 3.17967 3.21228 3.29794 3.30692 3.31561 3.32171 3.32659 3.37858 3.64519 3.65649 3.70896 3.71768 3.75261 3.76223 3.88371 3.89599 3.90129 3.91627 3.91842 3.92469 4.95692 4.97831 4.98026 4.99181 5.00576 5.00908 5.35104 5.36045 5.37865 5.41750 5.42674 5.46718 5.64329 5.65332 5.67393 5.67731 5.68459 5.68891 49.85719 49.87804 49.88656 49.90856 49.92262 49.93384 1-A. 0.6773 0.9576 2.2153 2.5066 -32.6403 -37.6639 -40.8228 7.2467 -1.7951 -1.1448 4.4020 -0.6216 -3.7805 7.2467 -1.7951 -1.1448 34.3700 -10.0029 6.7492 -4.1227 -5.1182 24.4395 -8.8075 15.0108 -1.9991 11.7555 -716.3736 -543.8470 -134.4230 18.2115 -56.2948 83.4707 -4.0839 15.7931 -2.8923 -226.0818 -182.0870 -108.3057 11.0983 4.2310 3.9361 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; 0.000000 0.986409 0.000000 0.960952 1.559945 0.000000 3.660510 3.770474 4.228144 0.000000 6.674229 6.295422 7.447403 3.993812 0.000000 3.097001 3.609176 3.799119 2.295922 5.337801 0.000000 2.695093 1.715712 3.153476 4.287256 5.726522 4.712824 0.000000 3.182378 2.299410 3.694999 3.780502 4.884147 4.634952 0.988936 0.000000 4.319963 3.645737 4.850986 3.254924 3.582507 4.822974 2.690975 1.706008 0.000000 4.117563 3.633394 4.614477 2.437867 3.522554 4.282073 3.121187 2.229365 0.971975 0.000000 3.424075 2.448171 3.706442 5.167143 6.356868 5.664477 0.960164 1.567925 3.157714 3.726822 0.000000 4.826688 4.187136 5.479882 3.377796 2.726425 4.855716 3.238410 2.298181 0.972414 1.509295 3.746625 0.000000 5.728911 5.338768 6.511478 3.283271 0.960825 4.577353 4.811628 3.999754 2.827821 2.774084 5.485953 1.990865 0.000000 5.347406 5.080340 6.076915 2.444905 1.552337 3.997275 4.804857 4.001410 2.795440 2.408142 5.554299 2.218127 0.974627 0.000000 4.401553 4.345029 4.935732 0.992521 3.398595 3.245278 4.524382 3.832675 2.872738 1.984340 5.324366 2.934421 2.799830 1.891915 0.000000 4.981189 5.021008 5.391815 1.564699 3.976109 3.738079 5.300880 4.620148 3.603297 2.657785 6.065217 3.738724 3.541823 2.594036 0.961453 0.000000 2.691990 3.185406 3.285273 1.678693 5.278297 0.961582 4.297628 4.164307 4.298287 3.662788 5.228631 4.488662 4.485751 3.807446 2.670027 3.101401 0.000000 1.704485 2.272886 2.333026 2.260383 5.716321 1.556650 3.586972 3.638769 4.140326 3.641418 4.488574 4.465895 4.840388 4.272532 3.175783 3.691334 0.988642 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:-2.7977,.4028,-.2004;-2.4424,-.5174,-.2006;-3.4672,.4359,.4882;.5899,1.6259,.4536;3.7941,-.25,-1.0177;-.7622,2.5266,-1.1687;-1.5926,-2.0078,-.189;-.6527,-1.9277,.1077;.9305,-1.6048,.6553;.9689,-.711,1.0352;-1.8898,-2.8893,.0491;1.6106,-1.5562,-.0381;2.8353,-.2969,-.9749;2.5464,.4244,-.3865;1.3897,1.222,.8804;1.627,1.7985,1.6124;-.81,2.2174,-.2595;-1.5642,1.5788,-.2298; 1.7644857 1.1330212 0.7831617 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= 6.58D-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 2.66484533e-01 3.76737093e-01 8.71566869e-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 -0.000219340 0.000086631 -0.002677043 -0.000254555 -0.000679646 0.001351273 -0.001105142 0.002459738 0.002799717 -0.000693411 0.001498269 -0.000504660 0.003398126 -0.001736141 -0.001483109 -0.001698113 -0.000538293 -0.002872178 -0.001727645 0.000517953 -0.002057852 0.001827154 -0.000768371 0.000951171 -0.001748171 -0.000972513 0.001278872 0.002076446 0.003940025 -0.001720653 -0.001110291 -0.001734040 0.003351307 0.000979967 -0.002280687 -0.001821565 -0.003059453 -0.001393785 0.002188299 0.000823549 0.003012792 -0.000791792 0.000383326 -0.004565417 0.002720245 0.002414245 0.002651110 -0.000748218 0.001338678 0.000561873 -0.000179286 -0.001625371 -0.000059496 0.000215473 0.004565417 0.001898667 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.840915521724 -458.840915940911 -0.000000419186 -458.840915938147 0.000000002763 -458.840915947875 -0.000000009727 -458.840915948067 -0.000000000192 -458.840915948072 -0.000000000005 -458.840915948 6 4.573803849922e+02 -1.650081407909e+03 4.516876850874e+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) PT4524.500S Fri Sep 30 02:27:02 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 -0.706561 0.448394 0.262083 0.458814 0.257627 0.264277 -0.725333 0.436404 -0.618515 0.297688 0.275451 0.347905 -0.623189 0.368473 -0.778321 0.293323 -0.700824 0.442305 0.00000 -19.13635 -19.12733 -19.12424 -19.12379 -19.11798 -19.11424 -1.03112 -1.02019 -1.01616 -1.00892 -1.00369 -0.99548 -0.55243 -0.54456 -0.54031 -0.53939 -0.53067 -0.51824 -0.43912 -0.42787 -0.40750 -0.38829 -0.38262 -0.35946 -0.33477 -0.32651 -0.32373 -0.31867 -0.31276 -0.31128 0.00194 0.02879 0.04115 0.05346 0.06372 0.09175 0.11331 0.11896 0.12214 0.12654 0.13664 0.14843 0.16437 0.16738 0.17292 0.18219 0.19168 0.19907 0.20860 0.21892 0.22762 0.23058 0.23294 0.25499 0.26000 0.26990 0.27756 0.28106 0.29434 0.30143 0.30957 0.31581 0.33562 0.34136 0.39882 0.42462 0.48255 0.49216 0.50246 0.51293 0.52270 0.55155 0.56672 0.58721 0.59897 0.61489 0.61970 0.62845 0.89503 0.93802 0.94521 0.95438 0.96265 0.98229 0.99342 1.01030 1.01339 1.02520 1.03586 1.04058 1.05128 1.07593 1.07848 1.08393 1.09427 1.13070 1.20008 1.22022 1.25637 1.27631 1.28651 1.29876 1.30299 1.32438 1.33050 1.35051 1.36679 1.37524 1.39531 1.40992 1.42603 1.43435 1.48222 1.51796 1.56004 1.56608 1.59999 1.60456 1.62750 1.63990 1.70493 1.72944 1.77401 1.79371 1.81121 1.84228 2.01508 2.01800 2.02425 2.02807 2.03638 2.14001 2.20324 2.26692 2.30770 2.31750 2.33244 2.35371 2.43747 2.45154 2.46644 2.50040 2.50500 2.59948 2.64930 2.67823 2.69080 2.72555 2.74397 2.79354 3.07158 3.09350 3.10169 3.11797 3.12198 3.13013 3.13446 3.14461 3.15878 3.18184 3.18592 3.20190 3.29531 3.30574 3.30865 3.31715 3.31940 3.39095 3.66028 3.67740 3.70232 3.71102 3.73919 3.75350 3.88006 3.89073 3.90657 3.90778 3.91695 3.92293 4.94999 4.96837 4.97982 4.98404 4.99067 5.00653 5.34759 5.37505 5.38278 5.39984 5.42608 5.45880 5.64317 5.64727 5.65583 5.66030 5.67072 5.68095 49.85708 49.87141 49.87732 49.90186 49.91511 49.92520 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 -0.708108 0.440122 0.269669 0.451350 0.269125 0.267734 -0.729872 0.436630 -0.642740 0.331888 0.282652 0.338940 -0.624605 0.352811 -0.766777 0.292613 -0.697581 0.436149 -0.00000 2.49552678e-01 4.88979374e-01 6.09226699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6343 1.2429 1.5485 2.0844 -28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415 6.7569 -1.5798 -5.1771 6.5328 -3.0055 -0.2415 25.6258 -14.1987 7.1748 -7.9098 -1.3273 15.1080 0.1044 16.4869 -5.2611 10.5118 -652.5311 -523.1300 -132.4530 16.6024 -95.2648 71.9562 -13.4547 15.3348 4.4712 -230.2393 -180.6126 -104.2491 14.1682 4.6706 6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8409159 6.791E-9 1.068E-5 0.9982801,-2.8889003,1.8906202,-1.0202535,-6.3700022,1.1202627 C01 [X(H12O6)] 0.5345822 0.6158384 -0.0865992 0.000020108 -0.000016450 0.000006356 -0.000019341 0.000018603 -0.000000819 -0.000000569 -0.000002019 0.000000989 -0.000006520 0.000001979 -0.000006928 0.000000412 0.000000911 0.000000382 0.000001936 -0.000004785 -0.000000567 -0.000008694 -0.000020179 0.000011858 0.000018092 0.000011661 -0.000013290 0.000011822 0.000000850 -0.000014197 -0.000014992 -0.000001427 0.000010224 -0.000000197 0.000002847 0.000000226 -0.000006039 -0.000003865 0.000009009 0.000001681 0.000011391 0.000000196 0.000004080 -0.000016876 -0.000004320 -0.000011458 0.000012449 0.000005785 0.000004281 -0.000007990 -0.000000725 0.000003239 -0.000000020 0.000024992 0.000002161 0.000012920 -0.000029170 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 6Agua-solo CONF62 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; Optimization 6Agua-solo CONF62 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/CONF62/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 4 5 6 7 7 8 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 9 10 12 13 14 15 16 18 0.9864 0.961 1.7045 1.7157 0.9925 1.6787 0.9608 0.9616 0.9889 0.9602 1.706 0.972 0.9724 1.9909 0.9746 1.8919 0.9615 0.9886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 8 8 8 10 9 5 5 12 13 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 13 12 14 14 15 14 16 16 6 18 18 106.4548 112.5167 119.5241 113.7301 130.2307 107.1024 109.6437 115.4464 101.8336 142.8824 131.7334 106.6511 90.0981 153.8309 112.1033 106.398 127.7114 118.2609 113.3186 105.907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 7 1 1 15 7 1 2 4 8 18 2 4 8 18 7 17 9 17 7 17 9 17 4 7 6 9 4 7 6 9 -1 -1 -1 -1 -2 -2 -2 -2 171.4871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5273 174.3315 176.8558 181.1358 179.3364 176.9161 178.562 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 2 2 11 11 14 14 16 16 8 10 9 9 5 12 13 13 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 12 12 13 13 14 14 7 7 7 7 17 17 17 17 9 9 9 9 17 17 17 17 12 12 13 13 14 14 15 15 8 11 8 11 4 6 4 6 10 12 10 12 6 18 6 18 13 13 5 14 15 15 4 16 -111.6311 30.1235 19.5779 161.3325 -28.2709 101.7417 97.2955 -132.6919 12.8197 -100.2317 -137.1224 109.8263 -29.1655 94.9155 116.1485 -119.7705 111.192 -7.4977 116.5443 3.8691 -148.9889 -14.9367 -81.9464 143.6924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00052 0.00068 0.00093 0.00148 0.00199 0.00268 0.00434 0.00483 0.00534 0.00691 0.00810 0.01009 0.01108 0.01200 0.01345 0.01570 0.01632 0.01789 0.01872 0.02168 0.02208 0.02268 0.02464 0.02620 0.02703 0.02865 0.03553 0.04687 0.06653 0.07414 0.07515 0.08150 0.08761 0.10036 0.12497 0.42692 0.44231 0.44669 0.45653 0.49014 0.49258 0.49949 0.54162 0.54248 0.54359 0.54394 0.54661 Angle between quadratic step and forces= 76.64 degrees. 1 2 3 0.00141789 0.00000400 0.00000000 0.00000476 0.00000238 0.00000238 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 1.86404 1.81594 3.22101 3.24223 1.87559 3.17227 1.81570 1.81713 1.86882 1.81445 3.22389 1.83677 1.83760 3.76219 1.84178 3.57520 1.81688 1.86826 1.85799 1.96379 2.08609 1.98496 2.27296 1.86929 1.91364 2.01492 1.77733 2.49377 2.29918 1.86141 1.57251 2.68486 1.95657 1.85700 2.22898 2.06404 1.97778 1.84843 2.99301 3.08098 3.04266 3.08672 3.16142 3.13001 3.08777 3.11649 -1.94833 0.52575 0.34170 2.81578 -0.49342 1.77573 1.69813 -2.31591 0.22375 -1.74937 -2.39324 1.91683 -0.50903 1.65659 2.02717 -2.09039 1.94067 -0.13086 2.03408 0.06753 -2.60035 -0.26069 -1.43023 2.50791 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00027 0.00072 0.00003 -0.00038 -0.00000 0.00001 0.00007 0.00002 -0.00035 0.00001 -0.00004 0.00077 -0.00005 0.00087 -0.00001 -0.00008 0.00009 0.00176 0.00073 -0.00201 -0.00179 -0.00031 0.00005 0.00015 0.00012 -0.00063 0.00036 -0.00001 0.00014 -0.00014 0.00119 0.00009 -0.00093 -0.00038 -0.00059 -0.00001 -0.00009 -0.00052 0.00065 -0.00061 0.00033 -0.00015 0.00013 0.00010 -0.00159 -0.00964 0.00093 -0.00712 -0.00003 -0.00107 0.00239 0.00134 -0.00197 -0.00242 0.00461 0.00416 0.00066 -0.00034 0.00091 -0.00009 0.00078 0.00057 0.00014 -0.00012 0.00063 0.00108 -0.00161 -0.00232 -0.00002 -0.00001 0.00027 0.00072 0.00002 -0.00038 -0.00000 0.00001 0.00007 0.00002 -0.00035 0.00001 -0.00004 0.00077 -0.00005 0.00087 -0.00001 -0.00008 0.00008 0.00177 0.00073 -0.00202 -0.00180 -0.00032 0.00005 0.00015 0.00012 -0.00063 0.00036 -0.00001 0.00014 -0.00014 0.00119 0.00009 -0.00093 -0.00038 -0.00059 -0.00001 -0.00009 -0.00052 0.00065 -0.00061 0.00033 -0.00015 0.00013 0.00010 -0.00159 -0.00964 0.00093 -0.00712 -0.00003 -0.00107 0.00239 0.00134 -0.00197 -0.00242 0.00461 0.00416 0.00066 -0.00034 0.00091 -0.00009 0.00078 0.00057 0.00014 -0.00012 0.00063 0.00108 -0.00161 -0.00232 1.86403 1.81593 3.22128 3.24295 1.87562 3.17189 1.81570 1.81714 1.86889 1.81447 3.22354 1.83677 1.83756 3.76296 1.84172 3.57607 1.81688 1.86818 1.85807 1.96555 2.08682 1.98294 2.27116 1.86897 1.91369 2.01507 1.77745 2.49314 2.29954 1.86141 1.57264 2.68472 1.95776 1.85709 2.22806 2.06366 1.97719 1.84842 2.99293 3.08046 3.04331 3.08611 3.16175 3.12986 3.08790 3.11659 -1.94992 0.51611 0.34263 2.80867 -0.49345 1.77466 1.70051 -2.31457 0.22178 -1.75179 -2.38863 1.92099 -0.50837 1.65625 2.02808 -2.09048 1.94145 -0.13029 2.03422 0.06741 -2.59971 -0.25962 -1.43184 2.50559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.004130 0.001419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.196324e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.1850466924 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) -0.0126248115 0.000000 0.986409 0.000000 0.960952 1.559945 0.000000 3.660510 3.770474 4.228144 0.000000 6.674229 6.295422 7.447403 3.993812 0.000000 3.097001 3.609176 3.799119 2.295922 5.337801 0.000000 2.695093 1.715712 3.153476 4.287256 5.726522 4.712824 0.000000 3.182378 2.299410 3.694999 3.780502 4.884147 4.634952 0.988936 0.000000 4.319963 3.645737 4.850986 3.254924 3.582507 4.822974 2.690975 1.706008 0.000000 4.117563 3.633394 4.614477 2.437867 3.522554 4.282073 3.121187 2.229365 0.971975 0.000000 3.424075 2.448171 3.706442 5.167143 6.356868 5.664477 0.960164 1.567925 3.157714 3.726822 0.000000 4.826688 4.187136 5.479882 3.377796 2.726425 4.855716 3.238410 2.298181 0.972414 1.509295 3.746625 0.000000 5.728911 5.338768 6.511478 3.283271 0.960825 4.577353 4.811628 3.999754 2.827821 2.774084 5.485953 1.990865 0.000000 5.347406 5.080340 6.076915 2.444905 1.552337 3.997275 4.804857 4.001410 2.795440 2.408142 5.554299 2.218127 0.974627 0.000000 4.401553 4.345029 4.935732 0.992521 3.398595 3.245278 4.524382 3.832675 2.872738 1.984340 5.324366 2.934421 2.799830 1.891915 0.000000 4.981189 5.021008 5.391815 1.564699 3.976109 3.738079 5.300880 4.620148 3.603297 2.657785 6.065217 3.738724 3.541823 2.594036 0.961453 0.000000 2.691990 3.185406 3.285273 1.678693 5.278297 0.961582 4.297628 4.164307 4.298287 3.662788 5.228631 4.488662 4.485751 3.807446 2.670027 3.101401 0.000000 1.704485 2.272886 2.333026 2.260383 5.716321 1.556650 3.586972 3.638769 4.140326 3.641418 4.488574 4.465895 4.840388 4.272532 3.175783 3.691334 0.988642 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:-2.7977,.4028,-.2004;-2.4424,-.5174,-.2006;-3.4672,.4359,.4882;.5899,1.6259,.4536;3.7941,-.25,-1.0177;-.7622,2.5266,-1.1687;-1.5926,-2.0078,-.189;-.6527,-1.9277,.1077;.9305,-1.6048,.6553;.9689,-.711,1.0352;-1.8898,-2.8893,.0491;1.6106,-1.5562,-.0381;2.8353,-.2969,-.9749;2.5464,.4244,-.3865;1.3897,1.222,.8804;1.627,1.7985,1.6124;-.81,2.2174,-.2595;-1.5642,1.5788,-.2298; 1.7644857 1.1330212 0.7831617 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= 6.58D-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 -458.840915948075 -458.840915948 1 4.573803829245e+02 -1.650081388710e+03 4.516876679563e+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= 2.64D+01 1.07D+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= 1.27D+00 1.48D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.09D-02 1.13D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.65D-05 7.15D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.60D-08 2.64D-05. 30 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.01D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.81D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 303 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.002 0.869 53.616 -0.583 -0.037 46.091 63.537 0.995 60.544 -1.140 0.621 56.616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1172.900S Fri Sep 30 02:29:39 2022 -19.13635 -19.12733 -19.12424 -19.12379 -19.11798 -19.11424 -1.03112 -1.02019 -1.01616 -1.00892 -1.00369 -0.99548 -0.55243 -0.54456 -0.54031 -0.53939 -0.53067 -0.51824 -0.43912 -0.42787 -0.40750 -0.38829 -0.38262 -0.35946 -0.33477 -0.32651 -0.32373 -0.31867 -0.31276 -0.31128 0.00194 0.02879 0.04115 0.05346 0.06372 0.09175 0.11331 0.11896 0.12214 0.12654 0.13664 0.14843 0.16437 0.16738 0.17292 0.18219 0.19168 0.19907 0.20860 0.21892 0.22762 0.23058 0.23294 0.25499 0.26000 0.26990 0.27756 0.28106 0.29434 0.30143 0.30957 0.31581 0.33562 0.34136 0.39882 0.42462 0.48255 0.49216 0.50246 0.51293 0.52270 0.55155 0.56672 0.58721 0.59897 0.61489 0.61970 0.62845 0.89503 0.93802 0.94521 0.95438 0.96265 0.98229 0.99342 1.01030 1.01339 1.02520 1.03586 1.04058 1.05128 1.07593 1.07848 1.08393 1.09427 1.13070 1.20008 1.22022 1.25637 1.27631 1.28651 1.29876 1.30299 1.32438 1.33050 1.35051 1.36679 1.37524 1.39531 1.40992 1.42603 1.43435 1.48222 1.51796 1.56004 1.56608 1.59999 1.60456 1.62750 1.63990 1.70493 1.72944 1.77401 1.79371 1.81121 1.84228 2.01508 2.01800 2.02425 2.02807 2.03638 2.14001 2.20324 2.26692 2.30770 2.31750 2.33244 2.35371 2.43747 2.45154 2.46644 2.50040 2.50500 2.59948 2.64930 2.67823 2.69080 2.72555 2.74397 2.79354 3.07158 3.09350 3.10169 3.11797 3.12198 3.13013 3.13446 3.14461 3.15878 3.18184 3.18592 3.20190 3.29531 3.30574 3.30865 3.31715 3.31940 3.39095 3.66028 3.67740 3.70232 3.71102 3.73919 3.75350 3.88006 3.89073 3.90657 3.90778 3.91695 3.92293 4.94999 4.96837 4.97982 4.98404 4.99067 5.00653 5.34759 5.37505 5.38278 5.39984 5.42608 5.45880 5.64317 5.64727 5.65583 5.66030 5.67072 5.68095 49.85708 49.87141 49.87732 49.90186 49.91511 49.92520 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 -0.708108 0.440122 0.269669 0.451350 0.269125 0.267734 -0.729872 0.436630 -0.642740 0.331888 0.282652 0.338941 -0.624605 0.352810 -0.766777 0.292613 -0.697581 0.436149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.001683 -0.010591 0.028089 -0.002669 -0.022814 0.006302 -0.00000 2.49552789e-01 4.88979247e-01 6.09226496e-01 5.80016859e+01 8.69200745e-01 5.36164341e+01 -5.83187106e-01 -3.70551574e-02 4.60907471e+01 -3.3790 -2.5276 0.0011 0.0013 0.0015 0.3114 30.5460 39.8065 50.1406 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 30.5421 39.8022 50.1406 60.4155 70.8889 133.6991 156.2876 165.8485 183.7494 194.4640 212.5131 243.4778 266.1204 289.3109 312.1795 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0.693608e+06 5.841114 13.449662 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6343 1.2429 1.5485 2.0844 -28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415 6.7569 -1.5798 -5.1771 6.5328 -3.0055 -0.2415 25.6258 -14.1987 7.1748 -7.9098 -1.3273 15.1080 0.1044 16.4869 -5.2611 10.5118 -652.5312 -523.1300 -132.4530 16.6024 -95.2647 71.9562 -13.4547 15.3348 4.4712 -230.2393 -180.6126 -104.2491 14.1682 4.6706 6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8409159 1.4E-9 1.067E-5 0.1490681 0.164402 -458.676514 -458.6755698 -458.7342964 0.9982795,-2.8888995,1.8906201,-1.0202529,-6.3700019,1.1202614 C01 [X(H12O6)] 0.5345822 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-0.000020172 0.000011863 0.000018101 0.000011658 -0.000013295 0.000011816 0.000000830 -0.000014182 -0.000014989 -0.000001405 0.000010211 -0.000000198 0.000002846 0.000000223 -0.000006041 -0.000003867 0.000009009 0.000001696 0.000011399 0.000000186 0.000004085 -0.000016904 -0.000004323 -0.000011435 0.000012459 0.000005793 0.000004273 -0.000008003 -0.000000725 0.000003234 -0.000000034 0.000024962 0.000002156 0.000012919 -0.000029167 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; Gaussian 16 30-Sep-2022 Gaussian 16 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; 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 CONF62 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 30 282.1850466924 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) -0.0126248115 0.000000 0.986409 0.000000 0.960952 1.559945 0.000000 3.660510 3.770474 4.228144 0.000000 6.674229 6.295422 7.447403 3.993812 0.000000 3.097001 3.609176 3.799119 2.295922 5.337801 0.000000 2.695093 1.715712 3.153476 4.287256 5.726522 4.712824 0.000000 3.182378 2.299410 3.694999 3.780502 4.884147 4.634952 0.988936 0.000000 4.319963 3.645737 4.850986 3.254924 3.582507 4.822974 2.690975 1.706008 0.000000 4.117563 3.633394 4.614477 2.437867 3.522554 4.282073 3.121187 2.229365 0.971975 0.000000 3.424075 2.448171 3.706442 5.167143 6.356868 5.664477 0.960164 1.567925 3.157714 3.726822 0.000000 4.826688 4.187136 5.479882 3.377796 2.726425 4.855716 3.238410 2.298181 0.972414 1.509295 3.746625 0.000000 5.728911 5.338768 6.511478 3.283271 0.960825 4.577353 4.811628 3.999754 2.827821 2.774084 5.485953 1.990865 0.000000 5.347406 5.080340 6.076915 2.444905 1.552337 3.997275 4.804857 4.001410 2.795440 2.408142 5.554299 2.218127 0.974627 0.000000 4.401553 4.345029 4.935732 0.992521 3.398595 3.245278 4.524382 3.832675 2.872738 1.984340 5.324366 2.934421 2.799830 1.891915 0.000000 4.981189 5.021008 5.391815 1.564699 3.976109 3.738079 5.300880 4.620148 3.603297 2.657785 6.065217 3.738724 3.541823 2.594036 0.961453 0.000000 2.691990 3.185406 3.285273 1.678693 5.278297 0.961582 4.297628 4.164307 4.298287 3.662788 5.228631 4.488662 4.485751 3.807446 2.670027 3.101401 0.000000 1.704485 2.272886 2.333026 2.260383 5.716321 1.556650 3.586972 3.638769 4.140326 3.641418 4.488574 4.465895 4.840388 4.272532 3.175783 3.691334 0.988642 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:-2.7977,.4028,-.2004;-2.4424,-.5174,-.2006;-3.4672,.4359,.4882;.5899,1.6259,.4536;3.7941,-.25,-1.0177;-.7622,2.5266,-1.1687;-1.5926,-2.0078,-.189;-.6527,-1.9277,.1077;.9305,-1.6048,.6553;.9689,-.711,1.0352;-1.8898,-2.8893,.0491;1.6106,-1.5562,-.0381;2.8353,-.2969,-.9749;2.5464,.4244,-.3865;1.3897,1.222,.8804;1.627,1.7985,1.6124;-.81,2.2174,-.2595;-1.5642,1.5788,-.2298; 1.7644857 1.1330212 0.7831617 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= 6.58D-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 -458.840915948076 -458.840915948 1 4.573803859744e+02 -1.650081390000e+03 4.516876661963e+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. PT33.600S Fri Sep 30 02:29:45 2022 -19.13635 -19.12733 -19.12424 -19.12379 -19.11798 -19.11424 -1.03112 -1.02019 -1.01616 -1.00892 -1.00369 -0.99548 -0.55243 -0.54456 -0.54031 -0.53939 -0.53067 -0.51824 -0.43912 -0.42787 -0.40750 -0.38829 -0.38262 -0.35946 -0.33477 -0.32651 -0.32373 -0.31867 -0.31276 -0.31128 0.00194 0.02879 0.04115 0.05346 0.06372 0.09175 0.11331 0.11896 0.12214 0.12654 0.13664 0.14843 0.16437 0.16738 0.17292 0.18219 0.19168 0.19907 0.20860 0.21892 0.22762 0.23058 0.23294 0.25499 0.26000 0.26990 0.27756 0.28106 0.29434 0.30143 0.30957 0.31581 0.33562 0.34136 0.39882 0.42462 0.48255 0.49216 0.50246 0.51293 0.52270 0.55155 0.56672 0.58721 0.59897 0.61489 0.61970 0.62845 0.89503 0.93802 0.94521 0.95438 0.96265 0.98229 0.99342 1.01030 1.01339 1.02520 1.03586 1.04058 1.05128 1.07593 1.07848 1.08393 1.09427 1.13070 1.20008 1.22022 1.25637 1.27631 1.28651 1.29876 1.30299 1.32438 1.33050 1.35051 1.36679 1.37524 1.39531 1.40992 1.42603 1.43435 1.48222 1.51796 1.56004 1.56608 1.59999 1.60456 1.62750 1.63990 1.70493 1.72944 1.77401 1.79371 1.81121 1.84228 2.01508 2.01800 2.02425 2.02807 2.03638 2.14001 2.20324 2.26692 2.30770 2.31750 2.33244 2.35371 2.43747 2.45154 2.46644 2.50040 2.50500 2.59948 2.64930 2.67823 2.69080 2.72555 2.74397 2.79354 3.07158 3.09350 3.10169 3.11797 3.12198 3.13013 3.13446 3.14461 3.15878 3.18184 3.18592 3.20190 3.29531 3.30574 3.30865 3.31715 3.31940 3.39095 3.66028 3.67740 3.70232 3.71102 3.73919 3.75350 3.88006 3.89073 3.90657 3.90778 3.91695 3.92293 4.94999 4.96837 4.97982 4.98404 4.99067 5.00653 5.34759 5.37505 5.38278 5.39984 5.42608 5.45880 5.64317 5.64727 5.65583 5.66030 5.67072 5.68095 49.85708 49.87141 49.87732 49.90186 49.91511 49.92520 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 -0.708108 0.440122 0.269669 0.451350 0.269125 0.267734 -0.729872 0.436630 -0.642740 0.331888 0.282652 0.338940 -0.624605 0.352811 -0.766777 0.292613 -0.697581 0.436149 0.00000 0.6343 1.2429 1.5485 2.0844 -28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415 6.7569 -1.5798 -5.1771 6.5328 -3.0055 -0.2415 25.6258 -14.1987 7.1748 -7.9098 -1.3273 15.1080 0.1044 16.4869 -5.2611 10.5118 -652.5310 -523.1300 -132.4529 16.6024 -95.2648 71.9562 -13.4547 15.3348 4.4712 -230.2393 -180.6126 -104.2491 14.1682 4.6706 6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8409159 RMSD=1.541e-09 Dipole=0.5345824,0.6158384,-0.0865993 Quadrupole=0.998281,-2.8889012,1.8906202,-1.0202533,-6.3700025,1.1202621 PG=C01 [X(H12O6)] 0 -2.4828396409 1.2184733469 0.5056685667 0 -2.1980378654 0.4642494303 1.0740325984 0 -2.7116269257 1.9369712393 1.1013584263 0 0.7984169197 1.133152447 -1.1146438756 0 2.7749349062 -2.3002449247 -1.6203041995 0 -1.1666155214 1.234931923 -2.2976684469 0 -1.4940713429 -0.8564559218 1.9129819921 0 -0.5314207594 -0.9806571948 1.7235842652 0 1.1184692134 -1.0338437126 1.2928912177 0 1.3645160255 -0.2100852404 0.839439437 0 -1.6507210951 -1.1800037471 2.8033145711 0 1.3558962394 -1.7047938834 0.6302873375 0 1.968455775 -1.9315592137 -1.2503750111 0 2.0334541872 -0.9639779592 -1.3476397716 0 1.6946022802 0.8218758688 -0.82300027 0 2.2827006405 1.5787182698 -0.8986453246 0 -0.7556450708 1.6221565843 -1.5193369692 0 -1.4061500098 1.5070030567 -0.7838121904 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; 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 CONF62 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 30 282.1850466924 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) -0.0126248115 0.000000 0.986409 0.000000 0.960952 1.559945 0.000000 3.660510 3.770474 4.228144 0.000000 6.674229 6.295422 7.447403 3.993812 0.000000 3.097001 3.609176 3.799119 2.295922 5.337801 0.000000 2.695093 1.715712 3.153476 4.287256 5.726522 4.712824 0.000000 3.182378 2.299410 3.694999 3.780502 4.884147 4.634952 0.988936 0.000000 4.319963 3.645737 4.850986 3.254924 3.582507 4.822974 2.690975 1.706008 0.000000 4.117563 3.633394 4.614477 2.437867 3.522554 4.282073 3.121187 2.229365 0.971975 0.000000 3.424075 2.448171 3.706442 5.167143 6.356868 5.664477 0.960164 1.567925 3.157714 3.726822 0.000000 4.826688 4.187136 5.479882 3.377796 2.726425 4.855716 3.238410 2.298181 0.972414 1.509295 3.746625 0.000000 5.728911 5.338768 6.511478 3.283271 0.960825 4.577353 4.811628 3.999754 2.827821 2.774084 5.485953 1.990865 0.000000 5.347406 5.080340 6.076915 2.444905 1.552337 3.997275 4.804857 4.001410 2.795440 2.408142 5.554299 2.218127 0.974627 0.000000 4.401553 4.345029 4.935732 0.992521 3.398595 3.245278 4.524382 3.832675 2.872738 1.984340 5.324366 2.934421 2.799830 1.891915 0.000000 4.981189 5.021008 5.391815 1.564699 3.976109 3.738079 5.300880 4.620148 3.603297 2.657785 6.065217 3.738724 3.541823 2.594036 0.961453 0.000000 2.691990 3.185406 3.285273 1.678693 5.278297 0.961582 4.297628 4.164307 4.298287 3.662788 5.228631 4.488662 4.485751 3.807446 2.670027 3.101401 0.000000 1.704485 2.272886 2.333026 2.260383 5.716321 1.556650 3.586972 3.638769 4.140326 3.641418 4.488574 4.465895 4.840388 4.272532 3.175783 3.691334 0.988642 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:-2.7977,.4028,-.2004;-2.4424,-.5174,-.2006;-3.4672,.4359,.4882;.5899,1.6259,.4536;3.7941,-.25,-1.0177;-.7622,2.5266,-1.1687;-1.5926,-2.0078,-.189;-.6527,-1.9277,.1077;.9305,-1.6048,.6553;.9689,-.711,1.0352;-1.8898,-2.8893,.0491;1.6106,-1.5562,-.0381;2.8353,-.2969,-.9749;2.5464,.4244,-.3865;1.3897,1.222,.8804;1.627,1.7985,1.6124;-.81,2.2174,-.2595;-1.5642,1.5788,-.2298; 1.7644857 1.1330212 0.7831617 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= 6.58D-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 -458.840915948076 -458.840915948 1 4.573803859744e+02 -1.650081390000e+03 4.516876661963e+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 7.6301 162.49 0.0167 0.000 28 31 -0.16138 28 32 -0.11320 30 31 0.65127 -458.560514928 2 Singlet-A 7.6783 161.47 0.0192 0.000 29 31 0.63774 29 32 -0.23246 29 33 -0.10427 3 Singlet-A 7.8085 158.78 0.0554 0.000 28 31 0.62071 28 32 0.15741 28 33 -0.10653 30 31 0.20911 4 Singlet-A 7.9132 156.68 0.0644 0.000 26 31 -0.42864 26 33 -0.14289 27 31 0.50737 5 Singlet-A 7.9664 155.63 0.0729 0.000 26 31 0.50202 26 32 -0.12879 27 31 0.38377 27 32 -0.21197 6 Singlet-A 8.0596 153.83 0.0654 0.000 25 31 0.66299 25 32 0.17027 25 34 0.11214 7 Singlet-A 8.3923 147.74 0.0080 0.000 29 31 0.28209 29 32 0.54413 29 33 0.26708 8 Singlet-A 8.4628 146.50 0.0179 0.000 28 31 0.20629 28 32 -0.18619 28 33 0.18006 28 34 0.15602 30 31 -0.10108 30 32 0.54916 30 34 -0.12432 9 Singlet-A 8.5532 144.96 0.0093 0.000 28 31 -0.16375 28 32 0.41176 28 33 -0.16353 28 34 -0.18949 29 33 0.11649 30 32 0.37916 30 33 0.23480 10 Singlet-A 8.6110 143.98 0.0133 0.000 24 31 0.11935 26 31 0.15733 26 32 0.15102 27 31 0.25287 27 32 0.38453 27 33 0.10802 28 32 -0.12301 29 32 -0.14685 29 33 0.26295 29 34 -0.16914 29 35 0.21574 11 Singlet-A 8.8006 140.88 0.0158 0.000 24 31 -0.15005 26 32 -0.18982 27 32 0.23544 28 32 -0.15879 28 33 0.13603 29 32 0.10131 29 33 -0.10290 30 33 0.51308 12 Singlet-A 8.8090 140.75 0.0020 0.000 24 31 0.23736 26 32 0.37367 26 33 -0.13135 26 34 0.14063 27 32 -0.22905 27 33 0.13625 28 32 -0.13273 30 33 0.34349 13 Singlet-A 8.8229 140.53 0.0053 0.000 26 32 -0.21970 27 32 -0.32733 27 35 0.13972 28 33 0.12597 29 32 -0.26632 29 33 0.40789 29 34 -0.15124 30 33 0.13060 14 Singlet-A 8.9140 139.09 0.0011 0.000 24 31 0.51080 25 32 -0.15683 26 32 -0.34414 28 33 -0.18508 15 Singlet-A 8.9728 138.18 0.0076 0.000 24 31 0.15344 27 33 0.11490 28 32 0.38088 28 33 0.42245 28 34 0.19916 29 33 -0.10006 30 32 -0.13486 30 34 -0.18053 16 Singlet-A 9.0133 137.56 0.0089 0.000 24 31 -0.18368 25 32 0.10496 26 31 0.12064 26 32 -0.26437 26 33 -0.34490 26 35 0.21355 27 33 0.35534 27 34 -0.12601 27 35 -0.10371 17 Singlet-A 9.0825 136.51 0.0044 0.000 24 31 0.22523 25 31 -0.18820 25 32 0.56455 25 34 0.21340 25 35 0.10827 30 34 0.12160 18 Singlet-A 9.1384 135.67 0.0127 0.000 26 33 0.42230 26 34 -0.16102 27 33 0.42537 27 34 -0.16278 27 35 0.11138 29 33 -0.15981 29 35 0.11068 19 Singlet-A 9.1788 135.08 0.0101 0.000 25 32 -0.14034 28 33 0.19660 30 34 0.64187 20 Singlet-A 9.3062 133.23 0.0054 0.000 25 33 0.20834 27 32 0.12855 27 33 0.14508 29 33 0.25731 29 34 0.37609 29 35 -0.36655 PT1229.800S Fri Sep 30 02:32:24 2022 -19.13635 -19.12733 -19.12424 -19.12379 -19.11798 -19.11424 -1.03112 -1.02019 -1.01616 -1.00892 -1.00369 -0.99548 -0.55243 -0.54456 -0.54031 -0.53939 -0.53067 -0.51824 -0.43912 -0.42787 -0.40750 -0.38829 -0.38262 -0.35946 -0.33477 -0.32651 -0.32373 -0.31867 -0.31276 -0.31128 0.00194 0.02879 0.04115 0.05346 0.06372 0.09175 0.11331 0.11896 0.12214 0.12654 0.13664 0.14843 0.16437 0.16738 0.17292 0.18219 0.19168 0.19907 0.20860 0.21892 0.22762 0.23058 0.23294 0.25499 0.26000 0.26990 0.27756 0.28106 0.29434 0.30143 0.30957 0.31581 0.33562 0.34136 0.39882 0.42462 0.48255 0.49216 0.50246 0.51293 0.52270 0.55155 0.56672 0.58721 0.59897 0.61489 0.61970 0.62845 0.89503 0.93802 0.94521 0.95438 0.96265 0.98229 0.99342 1.01030 1.01339 1.02520 1.03586 1.04058 1.05128 1.07593 1.07848 1.08393 1.09427 1.13070 1.20008 1.22022 1.25637 1.27631 1.28651 1.29876 1.30299 1.32438 1.33050 1.35051 1.36679 1.37524 1.39531 1.40992 1.42603 1.43435 1.48222 1.51796 1.56004 1.56608 1.59999 1.60456 1.62750 1.63990 1.70493 1.72944 1.77401 1.79371 1.81121 1.84228 2.01508 2.01800 2.02425 2.02807 2.03638 2.14001 2.20324 2.26692 2.30770 2.31750 2.33244 2.35371 2.43747 2.45154 2.46644 2.50040 2.50500 2.59948 2.64930 2.67823 2.69080 2.72555 2.74397 2.79354 3.07158 3.09350 3.10169 3.11797 3.12198 3.13013 3.13446 3.14461 3.15878 3.18184 3.18592 3.20190 3.29531 3.30574 3.30865 3.31715 3.31940 3.39095 3.66028 3.67740 3.70232 3.71102 3.73919 3.75350 3.88006 3.89073 3.90657 3.90778 3.91695 3.92293 4.94999 4.96837 4.97982 4.98404 4.99067 5.00653 5.34759 5.37505 5.38278 5.39984 5.42608 5.45880 5.64317 5.64727 5.65583 5.66030 5.67072 5.68095 49.85708 49.87141 49.87732 49.90186 49.91511 49.92520 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 -0.708108 0.440122 0.269669 0.451350 0.269125 0.267734 -0.729872 0.436630 -0.642740 0.331888 0.282652 0.338940 -0.624605 0.352811 -0.766777 0.292613 -0.697581 0.436149 0.00000 0.6343 1.2429 1.5485 2.0844 -28.2354 -36.5721 -40.1693 6.5328 -3.0055 -0.2415 6.7569 -1.5798 -5.1771 6.5328 -3.0055 -0.2415 25.6258 -14.1987 7.1748 -7.9098 -1.3273 15.1080 0.1044 16.4869 -5.2611 10.5118 -652.5310 -523.1300 -132.4529 16.6024 -95.2648 71.9562 -13.4547 15.3348 4.4712 -230.2393 -180.6126 -104.2491 14.1682 4.6706 6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8409159 RMSD=1.541e-09 PG=C01 [X(H12O6)] 0 -2.4828396409 1.2184733469 0.5056685667 0 -2.1980378654 0.4642494303 1.0740325984 0 -2.7116269257 1.9369712393 1.1013584263 0 0.7984169197 1.133152447 -1.1146438756 0 2.7749349062 -2.3002449247 -1.6203041995 0 -1.1666155214 1.234931923 -2.2976684469 0 -1.4940713429 -0.8564559218 1.9129819921 0 -0.5314207594 -0.9806571948 1.7235842652 0 1.1184692134 -1.0338437126 1.2928912177 0 1.3645160255 -0.2100852404 0.839439437 0 -1.6507210951 -1.1800037471 2.8033145711 0 1.3558962394 -1.7047938834 0.6302873375 0 1.968455775 -1.9315592137 -1.2503750111 0 2.0334541872 -0.9639779592 -1.3476397716 0 1.6946022802 0.8218758688 -0.82300027 0 2.2827006405 1.5787182698 -0.8986453246 0 -0.7556450708 1.6221565843 -1.5193369692 0 -1.4061500098 1.5070030567 -0.7838121904 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:-2.4828,1.2185,.5057;-2.198,.4642,1.074;-2.7116,1.937,1.1014;.7984,1.1332,-1.1146;2.7749,-2.3002,-1.6203;-1.1666,1.2349,-2.2977;-1.4941,-.8565,1.913;-.5314,-.9807,1.7236;1.1185,-1.0338,1.2929;1.3645,-.2101,.8394;-1.6507,-1.18,2.8033;1.3559,-1.7048,.6303;1.9685,-1.9316,-1.2504;2.0335,-.964,-1.3476;1.6946,.8219,-.823;2.2827,1.5787,-.8986;-.7556,1.6222,-1.5193;-1.4062,1.507,-.7838; 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 CONF62 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 30 282.1850466924 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) -0.0126248115 0.000000 0.986409 0.000000 0.960952 1.559945 0.000000 3.660510 3.770474 4.228144 0.000000 6.674229 6.295422 7.447403 3.993812 0.000000 3.097001 3.609176 3.799119 2.295922 5.337801 0.000000 2.695093 1.715712 3.153476 4.287256 5.726522 4.712824 0.000000 3.182378 2.299410 3.694999 3.780502 4.884147 4.634952 0.988936 0.000000 4.319963 3.645737 4.850986 3.254924 3.582507 4.822974 2.690975 1.706008 0.000000 4.117563 3.633394 4.614477 2.437867 3.522554 4.282073 3.121187 2.229365 0.971975 0.000000 3.424075 2.448171 3.706442 5.167143 6.356868 5.664477 0.960164 1.567925 3.157714 3.726822 0.000000 4.826688 4.187136 5.479882 3.377796 2.726425 4.855716 3.238410 2.298181 0.972414 1.509295 3.746625 0.000000 5.728911 5.338768 6.511478 3.283271 0.960825 4.577353 4.811628 3.999754 2.827821 2.774084 5.485953 1.990865 0.000000 5.347406 5.080340 6.076915 2.444905 1.552337 3.997275 4.804857 4.001410 2.795440 2.408142 5.554299 2.218127 0.974627 0.000000 4.401553 4.345029 4.935732 0.992521 3.398595 3.245278 4.524382 3.832675 2.872738 1.984340 5.324366 2.934421 2.799830 1.891915 0.000000 4.981189 5.021008 5.391815 1.564699 3.976109 3.738079 5.300880 4.620148 3.603297 2.657785 6.065217 3.738724 3.541823 2.594036 0.961453 0.000000 2.691990 3.185406 3.285273 1.678693 5.278297 0.961582 4.297628 4.164307 4.298287 3.662788 5.228631 4.488662 4.485751 3.807446 2.670027 3.101401 0.000000 1.704485 2.272886 2.333026 2.260383 5.716321 1.556650 3.586972 3.638769 4.140326 3.641418 4.488574 4.465895 4.840388 4.272532 3.175783 3.691334 0.988642 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:-2.7977,.4028,-.2004;-2.4424,-.5174,-.2006;-3.4672,.4359,.4882;.5899,1.6259,.4536;3.7941,-.25,-1.0177;-.7622,2.5266,-1.1687;-1.5926,-2.0078,-.189;-.6527,-1.9277,.1077;.9305,-1.6048,.6553;.9689,-.711,1.0352;-1.8898,-2.8893,.0491;1.6106,-1.5562,-.0381;2.8353,-.2969,-.9749;2.5464,.4244,-.3865;1.3897,1.222,.8804;1.627,1.7985,1.6124;-.81,2.2174,-.2595;-1.5642,1.5788,-.2298; 1.7644857 1.1330212 0.7831617 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= 4.48D-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 -458.845813337029 -458.859280708822 -0.013467371793 -458.859357556733 -0.000076847911 -458.859403552595 -0.000045995862 -458.859417053244 -0.000013500649 -458.859417124409 -0.000000071165 -458.859417165969 -0.000000041560 -458.859417167042 -0.000000001073 -458.859417167078 -0.000000000037 -458.859417167 9 4.573294957386e+02 -1.650118491554e+03 4.517571567670e+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. PT429.200S Fri Sep 30 02:33:23 2022 -19.13466 -19.12679 -19.12389 -19.12324 -19.11746 -19.11425 -1.02905 -1.01845 -1.01446 -1.00685 -1.00205 -0.99392 -0.54995 -0.54288 -0.53844 -0.53752 -0.52899 -0.51701 -0.43838 -0.42756 -0.40767 -0.38800 -0.38298 -0.35976 -0.33375 -0.32646 -0.32399 -0.31895 -0.31308 -0.31157 0.00107 0.02778 0.03995 0.05244 0.06251 0.09051 0.11245 0.11929 0.12158 0.12573 0.13611 0.14741 0.16340 0.16606 0.17099 0.18081 0.18943 0.19701 0.20618 0.21636 0.22540 0.22778 0.22994 0.25115 0.25674 0.26513 0.27425 0.27614 0.28967 0.29598 0.30620 0.30772 0.32880 0.33522 0.38790 0.40288 0.46216 0.47086 0.48296 0.49118 0.49399 0.51042 0.52854 0.54201 0.55823 0.56021 0.58643 0.59239 0.59994 0.60352 0.60938 0.62443 0.66321 0.67789 0.71586 0.73217 0.74359 0.75656 0.76437 0.78146 0.79659 0.81313 0.81525 0.82676 0.83172 0.84413 0.85198 0.85802 0.86450 0.88343 0.88848 0.91643 0.92024 0.93246 0.93661 0.94560 0.96772 0.98620 0.99913 1.01426 1.01751 1.04034 1.04423 1.05683 1.07305 1.09307 1.10321 1.10882 1.11562 1.12571 1.13846 1.14706 1.15583 1.16533 1.17170 1.18123 1.19205 1.21587 1.22000 1.23806 1.24377 1.26098 1.28294 1.29006 1.29916 1.31837 1.33000 1.34202 1.37020 1.38003 1.39160 1.45899 1.48963 1.50395 1.51238 1.51423 1.52752 1.56102 1.57786 1.59874 1.61373 1.63220 1.65720 1.68283 1.74347 1.75383 1.76119 1.83860 1.86252 1.90250 1.93077 1.95095 1.98731 2.15722 2.18385 2.19469 2.22576 2.26135 2.65133 2.68487 2.69030 2.71015 2.74195 2.75167 2.78318 2.82172 2.83477 2.85041 2.87587 2.91010 3.05400 3.08513 3.12165 3.13121 3.15162 3.16789 3.18103 3.24630 3.25813 3.27740 3.28530 3.31952 3.32183 3.34380 3.35011 3.36789 3.38250 3.39166 3.39839 3.41361 3.43315 3.43929 3.46947 3.48035 3.49979 3.52677 3.53220 3.54407 3.55302 3.57575 3.75694 3.76982 3.79192 3.81702 3.83644 3.96449 3.98928 3.99581 4.00308 4.00815 4.03603 4.06654 4.11571 4.14330 4.14870 4.18792 4.21345 4.25063 4.28139 4.30059 4.32567 4.33109 4.34965 4.39794 4.61829 4.63545 4.64411 4.65386 4.66292 4.72235 4.80118 4.83091 4.83626 4.85995 4.86792 4.89267 5.03460 5.06296 5.06597 5.09880 5.10874 5.12219 5.13739 5.14513 5.16294 5.17680 5.18584 5.21507 5.23696 5.24470 5.26005 5.26381 5.27311 5.28209 5.29469 5.35975 5.37788 5.39395 5.41716 5.42378 5.44501 5.46343 5.47280 5.48327 5.49907 5.50888 5.52076 5.54261 5.56358 5.58475 5.58761 5.59476 5.60508 5.61983 5.62483 5.66173 5.71378 5.74153 5.74403 5.77368 5.78588 5.82256 5.83179 5.89521 6.92688 6.93738 6.96699 6.97679 6.98548 6.99871 7.00962 7.03573 7.04857 7.06408 7.07583 7.09449 14.33526 14.34756 14.35833 14.37534 14.38071 14.38307 14.38692 14.40689 14.41002 14.41810 14.42078 14.43809 14.44393 14.44709 14.45312 14.47264 14.48246 14.51382 14.65268 14.66084 14.66323 14.66489 14.67390 14.67875 15.05565 15.06085 15.06487 15.07928 15.08129 15.11283 49.97359 49.99699 50.01475 50.01603 50.02876 50.03351 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 -0.701907 0.466694 0.228021 0.504240 0.229714 0.227875 -0.710700 0.482772 -0.670275 0.334310 0.228755 0.330430 -0.615959 0.377489 -0.726625 0.243487 -0.710536 0.482214 -0.00000 0.5626 1.1777 1.4111 1.9222 -28.5430 -36.2777 -39.7355 6.0174 -2.8515 -0.0830 6.3091 -1.4256 -4.8835 6.0174 -2.8515 -0.0830 23.7108 -13.5695 6.6754 -7.6751 -1.6111 13.9538 0.3845 15.8531 -4.8724 10.3398 -659.6125 -520.5767 -130.6995 13.2839 -92.7625 69.1244 -13.0644 14.6913 4.6146 -229.8568 -178.4030 -103.5631 15.0866 4.9229 6.3059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF62 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8594172 RMSD=6.765e-09 Dipole=0.4823508,0.5754436,-0.090133 Quadrupole=0.893525,-2.5575164,1.6639914,-0.9730031,-5.9694531,1.0159205 PG=C01 [X(H12O6)] 0 -2.4828396409 1.2184733469 0.5056685667 0 -2.1980378654 0.4642494303 1.0740325984 0 -2.7116269257 1.9369712393 1.1013584263 0 0.7984169197 1.133152447 -1.1146438756 0 2.7749349062 -2.3002449247 -1.6203041995 0 -1.1666155214 1.234931923 -2.2976684469 0 -1.4940713429 -0.8564559218 1.9129819921 0 -0.5314207594 -0.9806571948 1.7235842652 0 1.1184692134 -1.0338437126 1.2928912177 0 1.3645160255 -0.2100852404 0.839439437 0 -1.6507210951 -1.1800037471 2.8033145711 0 1.3558962394 -1.7047938834 0.6302873375 0 1.968455775 -1.9315592137 -1.2503750111 0 2.0334541872 -0.9639779592 -1.3476397716 0 1.6946022802 0.8218758688 -0.82300027 0 2.2827006405 1.5787182698 -0.8986453246 0 -0.7556450708 1.6221565843 -1.5193369692 0 -1.4061500098 1.5070030567 -0.7838121904