Gaussian 16 GINC-CIBELES2-105 LAMSABHI Optimization 5H2O-solo/ CONF29 water EM64L-G16RevC.01 23-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.5027,-.0279,2.1069;-.3468,.4236,2.1458;.3208,-.8346,1.5718;-1.2986,.0734,-1.2047;-.0226,-2.1075,.4289;.7465,-2.0483,-.1459;-.2336,1.2934,-1.7575;-.7024,2.1216,-1.6169;-.7297,-1.6268,-.0633;.5002,1.3105,-1.0989;-1.8836,-.6398,-.8542;-2.1745,-1.1236,-1.6343;1.7418,1.3138,.0874;1.3208,.8568,.8508;1.8134,2.2331,.363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071590/Gau-21954.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071590/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 5H2O-solo/ CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 3 4 4 5 5 7 7 9 10 11 13 13 2 3 14 5 7 11 6 9 8 10 11 13 12 14 15 0.9628 0.985 1.7406 1.7449 1.7111 0.9868 0.962 0.9866 0.962 0.9862 1.7121 1.7172 0.9629 0.9842 0.9624 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 2 2 3 3 3 6 4 4 8 4 4 9 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 9 12 12 14 15 15 104.0635 101.8579 96.3736 100.9051 96.4553 104.1771 105.2696 105.0557 104.4805 100.4391 104.74 106.7467 103.0424 104.6812 104.6703 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 7 5 7 1 1 7 5 7 1 3 4 9 10 14 3 4 9 10 14 5 11 11 13 13 5 11 11 13 13 7 1 2 5 4 7 1 2 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5573 174.6779 178.4777 175.7137 179.71 180.7789 177.0911 181.3139 181.8374 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 3 3 6 6 8 8 10 10 4 4 8 8 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 6 9 6 9 10 15 10 15 4 12 4 12 9 12 9 12 14 15 14 15 133.6639 28.4996 31.0809 -74.0835 -47.9107 61.1292 57.5339 166.5739 64.8795 173.8058 -37.0668 71.8596 -138.7619 110.869 -28.9854 -139.3545 -18.6173 -127.6607 91.4951 -17.5484 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 175 A 170 A 260 175 211.1842869377 15 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= 170 RedAO= T EigKep= 4.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 49 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00019 0.00104 0.00330 0.00525 0.00836 0.01008 0.01235 0.01504 0.01730 0.01795 0.02116 0.02351 0.02570 0.02921 0.04265 0.04625 0.05403 0.05661 0.06228 0.06644 0.06736 0.07230 0.07974 0.08733 0.08770 0.11267 0.11553 0.12660 0.44810 0.47714 0.47955 0.49266 0.51130 0.54117 0.54591 0.55557 0.56664 0.57151 -4.25222400e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82465 1.86298 3.33254 3.33183 3.32181 1.86389 1.82370 1.86294 1.82360 1.86426 3.31819 3.31656 1.82297 1.86326 1.82474 1.83000 1.90083 1.85653 1.89085 1.85100 1.83376 1.91279 1.88903 1.83725 1.89256 1.84209 1.93382 1.88931 1.93488 1.83220 3.11569 3.10466 3.08277 3.09264 3.09959 3.10688 3.11176 3.17808 3.07461 3.19834 -2.88861 1.44119 1.38138 -0.57200 -1.41701 0.66336 0.54521 2.62558 0.52207 2.54560 -1.48248 0.54104 -2.21044 1.99196 -0.22501 -2.30579 -0.29067 -2.30310 1.76703 -0.24540 -0.00032 0.00012 0.00004 -0.00009 -0.00004 -0.00042 0.00009 0.00024 -0.00006 -0.00033 -0.00004 0.00007 0.00025 0.00002 -0.00037 0.00029 0.00000 -0.00014 -0.00011 -0.00001 0.00014 -0.00000 0.00011 -0.00001 0.00004 -0.00025 0.00014 -0.00014 -0.00011 0.00034 -0.00006 -0.00012 -0.00012 0.00010 0.00016 0.00004 0.00031 0.00025 0.00026 -0.00014 0.00003 -0.00007 -0.00001 -0.00011 -0.00012 -0.00017 0.00015 0.00010 0.00003 -0.00011 0.00005 -0.00009 -0.00007 -0.00001 0.00001 0.00007 0.00012 -0.00010 0.00011 -0.00011 -0.00000 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00005 -0.00010 -0.00006 0.00000 -0.00006 -0.00000 0.00002 0.00011 0.00005 0.00000 0.00012 -0.00013 0.00003 0.00006 -0.00007 0.00006 -0.00002 -0.00033 -0.00016 -0.00002 0.00007 -0.00017 -0.00004 -0.00004 0.00003 -0.00012 -0.00004 0.00050 0.00038 0.00047 0.00035 -0.00043 -0.00029 -0.00031 -0.00018 0.00074 0.00065 0.00071 0.00063 -0.00084 -0.00092 -0.00088 -0.00095 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00005 -0.00010 -0.00006 0.00000 -0.00006 -0.00000 0.00002 0.00011 0.00005 0.00000 0.00012 -0.00013 0.00003 0.00006 -0.00007 0.00006 -0.00002 -0.00033 -0.00016 -0.00002 0.00007 -0.00017 -0.00004 -0.00004 0.00003 -0.00012 -0.00004 0.00050 0.00038 0.00047 0.00035 -0.00043 -0.00029 -0.00031 -0.00018 0.00074 0.00065 0.00071 0.00063 -0.00084 -0.00092 -0.00088 -0.00095 1.82465 1.86297 3.33248 3.33185 3.32181 1.86389 1.82368 1.86293 1.82359 1.86424 3.31820 3.31655 1.82296 1.86327 1.82475 1.83000 1.90084 1.85658 1.89075 1.85094 1.83376 1.91273 1.88903 1.83727 1.89267 1.84214 1.93382 1.88944 1.93475 1.83223 3.11576 3.10459 3.08283 3.09262 3.09926 3.10672 3.11174 3.17814 3.07444 3.19830 -2.88865 1.44122 1.38126 -0.57205 -1.41651 0.66374 0.54568 2.62593 0.52165 2.54530 -1.48279 0.54087 -2.20970 1.99261 -0.22429 -2.30516 -0.29151 -2.30402 1.76615 -0.24635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000161 0.001482 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.120720e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 9 10 11 13 13 2 3 14 5 7 11 6 9 8 10 11 13 12 14 15 0.9656 0.9858 1.7635 1.7631 1.7578 0.9863 0.9651 0.9858 0.965 0.9865 1.7559 1.755 0.9647 0.986 0.9656 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 4 4 8 4 4 9 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 9 12 12 14 15 15 104.8514 108.9093 106.3712 108.3375 106.0546 105.0667 109.5948 108.2336 105.2664 108.4357 105.5441 110.7996 108.2497 110.8603 104.9775 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 7 5 7 1 1 7 5 7 3 4 9 10 14 3 4 9 10 5 11 11 13 13 5 11 11 13 7 1 2 5 4 7 1 2 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.516 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003 177.884 176.6299 177.1951 177.5936 178.0109 178.2907 182.0904 176.1621 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 3 3 6 6 8 8 10 10 4 4 8 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 6 9 6 9 10 15 10 15 4 12 4 12 9 12 9 12 14 15 14 -165.5053 82.574 79.1473 -32.7734 -81.1889 38.0075 31.2382 150.4347 29.9125 145.852 -84.94 30.9995 -126.6489 114.1309 -12.8918 -132.1121 -16.654 -131.9579 101.2433 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0108614213 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.5027,-.0279,2.1069;-.3468,.4236,2.1458;.3208,-.8345,1.5718;-1.2986,.0734,-1.2047;-.0226,-2.1075,.4289;.7465,-2.0483,-.1459;-.2336,1.2934,-1.7575;-.7024,2.1216,-1.6169;-.7297,-1.6268,-.0633;.5002,1.3105,-1.0989;-1.8836,-.6398,-.8542;-2.1745,-1.1236,-1.6343;1.7418,1.3138,.0874;1.3208,.8568,.8508;1.8134,2.2331,.363; 0.000000 0.962802 0.000000 0.984956 1.535579 0.000000 3.771206 3.500686 3.340056 0.000000 2.723327 3.075606 1.744875 3.008860 0.000000 3.035913 3.543661 2.145945 3.131289 0.961976 0.000000 4.149918 4.000675 3.989983 1.711128 4.048559 3.837262 0.000000 4.465377 4.143429 4.466969 2.172655 4.746865 4.653065 0.961995 0.000000 2.964039 3.038305 2.098797 2.125415 0.986553 1.537388 3.412357 4.057762 0.000000 3.474013 3.468785 3.430215 2.185682 3.780236 3.500034 0.986189 1.540276 3.348618 0.000000 3.851911 3.534512 3.283715 0.986843 2.695146 3.066415 2.697345 3.098796 1.712093 3.089705 0.000000 4.729104 4.474747 4.072934 1.544207 3.139304 3.406199 3.102241 3.563542 2.192826 3.655877 0.962900 0.000000 2.722792 3.064534 2.972861 3.528690 3.864515 3.514025 2.703020 3.087246 3.844222 1.717213 4.224492 4.923592 0.000000 1.740636 2.155353 2.092988 3.420467 3.281705 3.124531 3.067536 3.432518 3.347906 2.163418 3.926152 4.723765 0.984238 0.000000 3.141851 3.334531 3.619359 4.099549 4.713391 4.441593 3.093529 3.203352 4.642031 2.170912 4.837666 5.582081 0.962448 1.541051 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.1735,-1.6674,.7695;.8347,-1.3121,1.5978;.3714,-1.7702,.2073;-1.365,1.0815,.2991;-1.0519,-1.7019,-.7997;-.6892,-1.3134,-1.6015;-.1167,2.1768,-.1132;.0742,2.6599,.6965;-1.4797,-.9436,-.3359;.6802,1.6142,-.2583;-2.057,.4166,.529;-2.8491,.7196,.0729;2.0419,.5914,-.4784;1.7765,-.2348,-.0141;2.7272,.9745,.0783; 2.2083795 2.1680793 1.2825563 -19.12329 -19.12298 -19.12236 -19.12192 -19.12109 -1.02781 -1.01656 -1.01648 -0.99943 -0.99819 -0.53519 -0.53253 -0.53042 -0.52845 -0.52611 -0.42566 -0.42043 -0.40184 -0.39752 -0.38511 -0.32578 -0.32453 -0.32163 -0.32087 -0.31764 0.01013 0.05540 0.05725 0.07077 0.09243 0.11923 0.12636 0.12891 0.13512 0.15562 0.15986 0.16893 0.17467 0.18173 0.19183 0.20634 0.21501 0.22837 0.23725 0.24563 0.24775 0.26303 0.26996 0.29695 0.29890 0.30404 0.35827 0.38066 0.40371 0.43587 0.48983 0.51132 0.51324 0.52561 0.54571 0.57558 0.58572 0.63490 0.64305 0.65600 0.90832 0.92606 0.93733 0.97822 0.98226 0.99357 1.00918 1.02009 1.02884 1.04604 1.07277 1.08689 1.09055 1.10714 1.11661 1.17355 1.22069 1.25812 1.28822 1.31396 1.31645 1.31866 1.34510 1.37041 1.37962 1.42287 1.43460 1.44056 1.45872 1.47870 1.57006 1.59952 1.60239 1.62619 1.66510 1.69195 1.71446 1.76048 1.77220 1.80728 2.01022 2.02303 2.03572 2.04515 2.05683 2.30203 2.32076 2.34268 2.38829 2.43011 2.59512 2.61691 2.62933 2.66034 2.68499 2.73022 2.74069 2.76438 2.80101 2.80793 3.06229 3.07335 3.08160 3.09869 3.11360 3.11896 3.14244 3.16158 3.17275 3.18962 3.29135 3.31323 3.32482 3.34220 3.34998 3.67191 3.70000 3.71512 3.72055 3.74077 3.88805 3.90735 3.91467 3.92552 3.93260 4.98132 4.99498 5.00150 5.02400 5.04129 5.38138 5.39663 5.40656 5.41244 5.42783 5.66138 5.67295 5.67445 5.68071 5.68492 49.87470 49.88335 49.91230 49.92069 49.95759 1-A. 0.2697 4.0462 2.0171 4.5291 -31.1756 -42.2258 -31.5711 1.6906 6.8154 5.4776 3.8153 -7.2350 3.4198 1.6906 6.8154 5.4776 -7.8519 31.6941 1.8521 4.7076 27.0435 2.6109 2.1235 -3.6839 15.4241 9.4706 -375.9221 -530.4446 -89.0286 6.4867 39.8694 11.8141 41.5948 18.1501 4.9314 -172.0065 -119.0118 -94.1913 3.6372 -12.6688 -0.8834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; 0.000000 0.965564 0.000000 0.985846 1.546666 0.000000 4.171874 4.436335 3.626583 0.000000 2.748385 3.157603 1.763130 3.187594 0.000000 3.177614 3.784556 2.260666 3.563315 0.965059 0.000000 4.398971 4.693979 4.218005 1.757827 4.411987 4.705995 0.000000 4.853037 4.977396 4.753947 2.271338 5.040822 5.457604 0.965009 0.000000 3.161423 3.511183 2.245408 2.269685 0.985827 1.548485 3.675508 4.282899 0.000000 3.668895 4.011159 3.658096 2.269003 4.209877 4.497541 0.986522 1.551066 3.654825 0.000000 4.326160 4.549371 3.606917 0.986329 2.740313 3.165662 2.743445 3.194195 1.755912 3.182980 0.000000 5.101714 5.415275 4.333380 1.553513 3.230155 3.427141 3.166959 3.684360 2.284036 3.737243 0.964675 0.000000 2.747933 3.210092 3.152377 3.655250 4.326226 4.545168 2.739417 3.177270 4.157748 1.755048 4.379893 5.019640 0.000000 1.763502 2.268457 2.249862 3.642063 3.631266 3.925478 3.182972 3.638715 3.627020 2.266321 4.184252 4.905978 0.985997 0.000000 3.175671 3.422843 3.761018 4.324612 5.093721 5.399136 3.234822 3.419563 4.936512 2.284628 5.079591 5.777494 0.965610 1.548130 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.2639,-2.2738,.3343;.2621,-2.3956,1.2922;-.5907,-1.8245,.1351;-.6065,1.802,.149;-2.086,-.9884,-.2816;-2.2178,-1.0591,-1.235;1.1279,2.0239,-.0315;1.4921,2.4001,.7791;-1.9183,-.0312,-.1163;1.5458,1.1343,-.1156;-1.571,1.6435,.2813;-2.0175,2.2406,-.3309;2.2077,-.469,-.3834;1.5376,-1.132,-.0943;2.9733,-.6241,.1843; 2.0405924 2.0243881 1.0615595 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 6.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 1.06095373e-01 1.59189268e+00 7.93570043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.002037045 0.000062120 0.001276943 -0.002465566 0.001588237 0.001275084 -0.000578102 -0.001563582 -0.000480499 0.000542323 0.001396722 -0.000597732 -0.000449236 -0.001871373 0.002607474 0.003280531 -0.001037078 -0.001999416 -0.000094638 -0.001480482 -0.002029076 -0.001915527 0.003224089 -0.000497422 -0.001408384 0.000679227 -0.000518751 0.001731078 -0.000049357 0.000964568 -0.001535556 -0.000856832 0.001255897 -0.001558030 -0.001280131 -0.001776078 0.001619935 -0.000864286 -0.002070444 -0.000395711 -0.001053753 0.001979381 0.001189838 0.003106478 0.000610072 0.003280531 0.001573426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395202847999 -382.395203138570 -0.000000290571 -382.395203140183 -0.000000001613 -382.395203141428 -0.000000001245 -382.395203141584 -0.000000000156 -382.395203141581 0.000000000002 -382.395203142 6 3.810698010611e+02 -1.311319654644e+03 3.445015387575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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) PT6244.300S Sun Apr 23 10:52:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.732985 0.308537 0.418401 0.443365 -0.749920 0.312849 -0.753906 0.314739 0.445074 0.446898 -0.772972 0.323653 -0.768415 0.445430 0.319252 -0.00000 -19.12314 -19.12286 -19.12279 -19.12265 -19.12253 -1.02318 -1.01400 -1.01391 -0.99872 -0.99845 -0.53448 -0.53185 -0.53040 -0.52926 -0.52752 -0.42440 -0.42407 -0.39741 -0.39132 -0.37836 -0.32637 -0.32528 -0.32230 -0.32118 -0.31812 0.01146 0.05056 0.05185 0.08576 0.09039 0.11067 0.12669 0.13094 0.13729 0.14467 0.15561 0.16555 0.17222 0.18220 0.18997 0.19310 0.21070 0.23192 0.23552 0.24261 0.24388 0.26457 0.26795 0.28892 0.29261 0.30182 0.32187 0.36347 0.38735 0.41110 0.48296 0.49714 0.50280 0.52601 0.53787 0.58383 0.58576 0.59990 0.63249 0.63886 0.89725 0.94648 0.95771 0.96979 0.97884 0.98461 1.00741 1.01762 1.02682 1.02825 1.07539 1.08339 1.09037 1.10004 1.10835 1.20846 1.23238 1.25782 1.26927 1.28906 1.30026 1.32113 1.32570 1.33920 1.34951 1.37469 1.39322 1.40991 1.43335 1.44875 1.58243 1.59266 1.60790 1.61464 1.62709 1.67517 1.71042 1.74047 1.77979 1.81832 2.02010 2.02363 2.02915 2.03321 2.04661 2.26545 2.29741 2.30323 2.35299 2.35539 2.55569 2.56906 2.58127 2.58215 2.60671 2.69571 2.70345 2.73848 2.76296 2.77230 3.06626 3.07470 3.09631 3.10698 3.11786 3.12271 3.13257 3.14315 3.15683 3.17674 3.28944 3.30225 3.31265 3.32398 3.33402 3.66292 3.68037 3.69835 3.71460 3.72637 3.88510 3.89386 3.90250 3.91019 3.91636 4.97251 4.98585 4.99298 4.99943 5.01106 5.37109 5.38640 5.38857 5.40731 5.41400 5.64822 5.65503 5.65893 5.66310 5.67312 49.86494 49.86510 49.90460 49.90703 49.92589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753036 0.315679 0.436036 0.432044 -0.756399 0.316456 -0.752054 0.318521 0.443260 0.437402 -0.758892 0.321159 -0.762369 0.441226 0.320968 -0.00000 4.95613364e-01 5.45582228e-01 6.88917618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2597 1.3867 1.7511 2.5644 -30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930 1.6167 -3.9216 2.3049 -2.9811 15.1027 -2.1930 29.4312 24.8338 2.8093 -4.0590 9.3537 1.1533 -5.5194 -8.5713 13.3109 5.5500 -513.6281 -601.3979 -45.8515 -42.1775 78.9348 -16.2654 -9.5129 23.6971 -7.0357 -172.6079 -97.8359 -81.5751 -1.2197 44.3210 11.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952031 3.874E-9 2.952E-4 -7.8612188,8.5867363,-0.7255175,-2.5569383,1.9184558,7.8640827 C01 [X(H10O5)] -0.4825322 0.8776415 -0.1216884 -0.000731369 0.000216506 0.000397163 0.000436096 0.000025763 -0.000067833 0.000228677 -0.000280876 -0.000274425 -0.000419627 -0.000202373 -0.000077935 0.000008227 0.000033608 0.000149932 0.000127557 -0.000069109 0.000058502 0.000189070 0.000060520 0.000397924 0.000020729 -0.000050340 -0.000046680 -0.000066804 0.000141080 -0.000258256 -0.000148607 -0.000165430 -0.000390958 0.000151797 0.000230086 0.000461853 0.000162192 0.000041999 -0.000355044 0.000055770 0.000619691 0.000808084 -0.000024858 -0.000407001 -0.000369190 0.000011150 -0.000194122 -0.000433137 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; Gaussian 16 GINC-CIBELES2-105 LAMSABHI Optimization 5H2O-solo/ CONF29 water EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; Optimization 5H2O-solo/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 7 7 9 10 11 13 13 2 3 14 5 7 11 6 9 8 10 11 13 12 14 15 0.9656 0.9858 1.7635 1.7631 1.7578 0.9863 0.9651 0.9858 0.965 0.9865 1.7559 1.755 0.9647 0.986 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 6 4 4 8 4 4 9 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 9 12 12 14 15 15 104.8514 108.9093 106.3712 108.3375 106.0546 105.0667 109.5948 108.2336 105.2664 108.4357 105.5441 110.7996 108.2497 110.8603 104.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 7 5 7 1 1 7 5 7 1 3 4 9 10 14 3 4 9 10 14 5 11 11 13 13 5 11 11 13 13 7 1 2 5 4 7 1 2 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.884 176.6299 177.1951 177.5936 178.0109 178.2907 182.0904 176.1621 183.2515 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 3 3 6 6 8 8 10 10 4 4 8 8 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 6 9 6 9 10 15 10 15 4 12 4 12 9 12 9 12 14 15 14 15 -165.5053 82.574 79.1473 -32.7734 -81.1889 38.0075 31.2382 150.4347 29.9125 145.852 -84.94 30.9995 -126.6489 114.1309 -12.8918 -132.1121 -16.654 -131.9579 101.2433 -14.0606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00017 -0.00000 0.00126 0.00149 0.00298 0.00357 0.00375 0.00602 0.00793 0.00852 0.01103 0.01245 0.01292 0.01417 0.01456 0.01641 0.01706 0.01810 0.01826 0.01921 0.01942 0.01999 0.02046 0.02124 0.05994 0.06595 0.06670 0.07067 0.07221 0.43683 0.43726 0.45023 0.45504 0.45743 0.52509 0.52589 0.52682 0.52692 0.52840 Angle between NR and scaled steps= 18.40 degrees. Angle between quadratic step and forces= 84.33 degrees. 1 2 3 0.04924596 0.00159589 0.00000084 0.00125484 0.00021215 0.00021215 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82465 1.86298 3.33254 3.33183 3.32181 1.86389 1.82370 1.86294 1.82360 1.86426 3.31819 3.31656 1.82297 1.86326 1.82474 1.83000 1.90083 1.85653 1.89085 1.85100 1.83376 1.91279 1.88903 1.83725 1.89256 1.84209 1.93382 1.88931 1.93488 1.83220 3.11569 3.10466 3.08277 3.09264 3.09959 3.10688 3.11176 3.17808 3.07461 3.19834 -2.88861 1.44119 1.38138 -0.57200 -1.41701 0.66336 0.54521 2.62558 0.52207 2.54560 -1.48248 0.54104 -2.21044 1.99196 -0.22501 -2.30579 -0.29067 -2.30310 1.76703 -0.24540 -0.00032 0.00012 0.00004 -0.00009 -0.00004 -0.00042 0.00009 0.00024 -0.00006 -0.00033 -0.00004 0.00007 0.00025 0.00002 -0.00037 0.00029 0.00000 -0.00014 -0.00011 -0.00001 0.00014 -0.00000 0.00011 -0.00001 0.00004 -0.00025 0.00014 -0.00014 -0.00011 0.00034 -0.00006 -0.00012 -0.00012 0.00010 0.00016 0.00004 0.00031 0.00025 0.00026 -0.00014 0.00003 -0.00007 -0.00001 -0.00011 -0.00012 -0.00017 0.00015 0.00010 0.00003 -0.00011 0.00005 -0.00009 -0.00007 -0.00001 0.00001 0.00007 0.00012 -0.00010 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00085 0.00046 0.00220 -0.00381 -0.00498 -0.00055 0.00023 0.00084 -0.00024 -0.00120 -0.00226 0.00817 0.00069 -0.00031 -0.00089 0.00464 0.00977 -0.00537 -0.01810 -0.00078 0.00090 0.01903 0.01496 0.00107 -0.01984 -0.00491 -0.00491 -0.01277 -0.00963 0.00351 -0.00474 -0.00310 -0.00801 -0.00042 0.00542 -0.00561 0.02865 0.00517 0.01097 -0.00491 -0.05424 -0.04587 -0.06479 -0.05642 -0.01043 -0.02824 -0.00334 -0.02114 0.07020 0.05154 0.09032 0.07166 -0.10099 -0.07274 -0.07835 -0.05009 0.06231 0.07358 0.09132 0.10259 -0.00086 0.00043 0.00222 -0.00385 -0.00498 -0.00055 0.00023 0.00080 -0.00024 -0.00115 -0.00229 0.00822 0.00069 -0.00028 -0.00089 0.00470 0.00990 -0.00575 -0.01798 -0.00130 0.00094 0.01908 0.01454 0.00070 -0.02040 -0.00486 -0.00523 -0.01304 -0.00964 0.00343 -0.00523 -0.00364 -0.00846 -0.00069 0.00512 -0.00567 0.02865 0.00498 0.01094 -0.00486 -0.05431 -0.04591 -0.06471 -0.05632 -0.01044 -0.02822 -0.00341 -0.02119 0.07005 0.05134 0.09040 0.07169 -0.10102 -0.07312 -0.07795 -0.05006 0.06249 0.07366 0.09126 0.10243 1.82379 1.86340 3.33476 3.32799 3.31683 1.86334 1.82393 1.86374 1.82336 1.86310 3.31590 3.32478 1.82366 1.86298 1.82385 1.83471 1.91073 1.85078 1.87287 1.84970 1.83470 1.93187 1.90357 1.83795 1.87216 1.83723 1.92859 1.87627 1.92524 1.83563 3.11046 3.10102 3.07431 3.09195 3.10471 3.10120 3.14041 3.18306 3.08554 3.19348 -2.94292 1.39527 1.31667 -0.62832 -1.42745 0.63514 0.54180 2.60439 0.59212 2.59693 -1.39208 0.61273 -2.31146 1.91884 -0.30296 -2.35585 -0.22817 -2.22944 1.85829 -0.14298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000161 0.133481 0.049522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.067449e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3554926448 15 15 15 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) -0.0096771770 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965564 0.000000 0.985846 1.546666 0.000000 4.171874 4.436335 3.626583 0.000000 2.748385 3.157603 1.763130 3.187594 0.000000 3.177614 3.784556 2.260666 3.563315 0.965059 0.000000 4.398971 4.693979 4.218005 1.757827 4.411987 4.705995 0.000000 4.853037 4.977396 4.753947 2.271338 5.040822 5.457604 0.965009 0.000000 3.161423 3.511183 2.245408 2.269685 0.985827 1.548485 3.675508 4.282899 0.000000 3.668895 4.011159 3.658096 2.269003 4.209877 4.497541 0.986522 1.551066 3.654825 0.000000 4.326160 4.549371 3.606917 0.986329 2.740313 3.165662 2.743445 3.194195 1.755912 3.182980 0.000000 5.101714 5.415275 4.333380 1.553513 3.230155 3.427141 3.166959 3.684360 2.284036 3.737243 0.964675 0.000000 2.747933 3.210092 3.152377 3.655250 4.326226 4.545168 2.739417 3.177270 4.157748 1.755048 4.379893 5.019640 0.000000 1.763502 2.268457 2.249862 3.642063 3.631266 3.925478 3.182972 3.638715 3.627020 2.266321 4.184252 4.905978 0.985997 0.000000 3.175671 3.422843 3.761018 4.324612 5.093721 5.399136 3.234822 3.419563 4.936512 2.284628 5.079591 5.777494 0.965610 1.548130 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.2639,-2.2738,.3343;.2621,-2.3956,1.2922;-.5907,-1.8245,.1351;-.6065,1.802,.149;-2.086,-.9884,-.2816;-2.2178,-1.0591,-1.235;1.1279,2.0239,-.0315;1.4921,2.4001,.7791;-1.9183,-.0312,-.1163;1.5458,1.1343,-.1156;-1.571,1.6435,.2813;-2.0175,2.2406,-.3309;2.2077,-.469,-.3834;1.5376,-1.132,-.0943;2.9733,-.6241,.1843; 2.0405924 2.0243881 1.0615595 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= 170 RedAO= T EigKep= 6.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395203141578 -382.395203142 1 3.810698009686e+02 -1.311319644064e+03 3.445015282704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=113642406. 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= 14535 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.12D+01 1.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 8.26D-01 1.77D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.61D-03 1.51D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.06D-05 5.19D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.35D-08 1.62D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.40D-11 6.66D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.81D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.333 -0.020 54.888 0.804 0.541 48.797 50.887 -0.250 50.188 1.655 0.188 46.648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT732.900S Sun Apr 23 10:54:09 2023 -19.12314 -19.12286 -19.12279 -19.12265 -19.12253 -1.02318 -1.01400 -1.01391 -0.99872 -0.99845 -0.53448 -0.53185 -0.53040 -0.52926 -0.52752 -0.42440 -0.42407 -0.39741 -0.39132 -0.37836 -0.32637 -0.32528 -0.32230 -0.32118 -0.31812 0.01146 0.05056 0.05185 0.08576 0.09039 0.11067 0.12669 0.13094 0.13729 0.14467 0.15561 0.16555 0.17222 0.18220 0.18997 0.19310 0.21070 0.23192 0.23552 0.24261 0.24388 0.26457 0.26795 0.28892 0.29261 0.30182 0.32187 0.36347 0.38735 0.41110 0.48296 0.49714 0.50280 0.52601 0.53787 0.58383 0.58576 0.59990 0.63249 0.63886 0.89725 0.94648 0.95771 0.96979 0.97884 0.98461 1.00741 1.01762 1.02682 1.02825 1.07539 1.08339 1.09037 1.10004 1.10835 1.20846 1.23238 1.25782 1.26927 1.28906 1.30026 1.32113 1.32570 1.33920 1.34951 1.37469 1.39322 1.40991 1.43335 1.44875 1.58243 1.59266 1.60790 1.61464 1.62709 1.67517 1.71042 1.74047 1.77979 1.81832 2.02010 2.02363 2.02915 2.03321 2.04661 2.26545 2.29741 2.30323 2.35299 2.35539 2.55569 2.56906 2.58127 2.58215 2.60671 2.69571 2.70345 2.73848 2.76296 2.77230 3.06626 3.07470 3.09631 3.10698 3.11786 3.12271 3.13257 3.14315 3.15683 3.17674 3.28944 3.30225 3.31265 3.32398 3.33402 3.66292 3.68037 3.69835 3.71460 3.72637 3.88510 3.89386 3.90250 3.91019 3.91636 4.97251 4.98585 4.99298 4.99943 5.01106 5.37109 5.38640 5.38857 5.40731 5.41400 5.64822 5.65503 5.65893 5.66310 5.67312 49.86494 49.86510 49.90460 49.90703 49.92589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753036 0.315679 0.436036 0.432044 -0.756399 0.316456 -0.752054 0.318521 0.443260 0.437402 -0.758892 0.321159 -0.762368 0.441226 0.320968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.001321 0.003317 0.003868 -0.005690 -0.000175 0.00000 4.95613368e-01 5.45582226e-01 6.88917577e-01 5.53334886e+01 -2.04614382e-02 5.48882931e+01 8.04005869e-01 5.40684990e-01 4.87970467e+01 -33.6104 -17.0505 -12.3873 -0.0008 0.0007 0.0009 14.0306 23.2858 56.9430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.6080 12.3132 56.8826 64.4856 177.3770 189.9661 212.0687 213.7061 219.0514 234.7752 250.9805 260.4691 269.0397 271.7638 393.8823 430.3739 464.6761 480.0877 510.1131 664.2766 671.0803 776.5542 801.4470 865.5747 1606.7046 1615.4885 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0.168823 0.388728 10 0.142421e+01 0.153573 0.353614 11 0.139767e+01 0.145404 0.334806 12 0.137551e+01 0.138463 0.318823 13 0.136879e+01 0.136338 0.313931 14 0.117572e+01 0.070303 0.161880 15 0.114328e+01 0.058153 0.133903 16 0.111883e+01 0.048762 0.112279 17 0.110938e+01 0.045079 0.103799 18 0.109325e+01 0.038719 0.089153 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.414449e+06 5.617471 12.934705 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2597 1.3867 1.7511 2.5644 -30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930 1.6167 -3.9216 2.3049 -2.9811 15.1027 -2.1930 29.4312 24.8338 2.8093 -4.0590 9.3537 1.1533 -5.5194 -8.5713 13.3109 5.5500 -513.6282 -601.3979 -45.8515 -42.1775 78.9348 -16.2654 -9.5129 23.6971 -7.0357 -172.6079 -97.8359 -81.5751 -1.2197 44.3210 11.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952031 6.087E-10 2.952E-4 0.1197863 0.1321258 -382.2630773 -382.2621331 -382.3138401 -7.8612186,8.5867362,-0.7255176,-2.5569383,1.918456,7.8640828 C01 [X(H10O5)] -0.4825322 0.8776415 -0.1216884 -0.7227108 -0.1661907 -0.1140502 -0.1434638 -1.1488499 0.0323133 -0.1020917 0.0440639 -1.0586995 0.2936995 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; Gaussian 16 23-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3554926448 15 15 15 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) -0.0096771770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965564 0.000000 0.985846 1.546666 0.000000 4.171874 4.436335 3.626583 0.000000 2.748385 3.157603 1.763130 3.187594 0.000000 3.177614 3.784556 2.260666 3.563315 0.965059 0.000000 4.398971 4.693979 4.218005 1.757827 4.411987 4.705995 0.000000 4.853037 4.977396 4.753947 2.271338 5.040822 5.457604 0.965009 0.000000 3.161423 3.511183 2.245408 2.269685 0.985827 1.548485 3.675508 4.282899 0.000000 3.668895 4.011159 3.658096 2.269003 4.209877 4.497541 0.986522 1.551066 3.654825 0.000000 4.326160 4.549371 3.606917 0.986329 2.740313 3.165662 2.743445 3.194195 1.755912 3.182980 0.000000 5.101714 5.415275 4.333380 1.553513 3.230155 3.427141 3.166959 3.684360 2.284036 3.737243 0.964675 0.000000 2.747933 3.210092 3.152377 3.655250 4.326226 4.545168 2.739417 3.177270 4.157748 1.755048 4.379893 5.019640 0.000000 1.763502 2.268457 2.249862 3.642063 3.631266 3.925478 3.182972 3.638715 3.627020 2.266321 4.184252 4.905978 0.985997 0.000000 3.175671 3.422843 3.761018 4.324612 5.093721 5.399136 3.234822 3.419563 4.936512 2.284628 5.079591 5.777494 0.965610 1.548130 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.2639,-2.2738,.3343;.2621,-2.3956,1.2922;-.5907,-1.8245,.1351;-.6065,1.802,.149;-2.086,-.9884,-.2816;-2.2178,-1.0591,-1.235;1.1279,2.0239,-.0315;1.4921,2.4001,.7791;-1.9183,-.0312,-.1163;1.5458,1.1343,-.1156;-1.571,1.6435,.2813;-2.0175,2.2406,-.3309;2.2077,-.469,-.3834;1.5376,-1.132,-.0943;2.9733,-.6241,.1843; 2.0405924 2.0243881 1.0615595 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= 170 RedAO= T EigKep= 6.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395203141582 -382.395203142 1 3.810698011060e+02 -1.311319644107e+03 3.445015281762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. PT31.900S Sun Apr 23 10:54:14 2023 -19.12314 -19.12286 -19.12279 -19.12265 -19.12253 -1.02318 -1.01400 -1.01391 -0.99872 -0.99845 -0.53448 -0.53185 -0.53040 -0.52926 -0.52752 -0.42440 -0.42407 -0.39741 -0.39132 -0.37836 -0.32637 -0.32528 -0.32230 -0.32118 -0.31812 0.01146 0.05056 0.05185 0.08576 0.09039 0.11067 0.12669 0.13094 0.13729 0.14467 0.15561 0.16555 0.17222 0.18220 0.18997 0.19310 0.21070 0.23192 0.23552 0.24261 0.24388 0.26457 0.26795 0.28892 0.29261 0.30182 0.32187 0.36347 0.38735 0.41110 0.48296 0.49714 0.50280 0.52601 0.53787 0.58383 0.58576 0.59990 0.63249 0.63886 0.89725 0.94648 0.95771 0.96979 0.97884 0.98461 1.00741 1.01762 1.02682 1.02825 1.07539 1.08339 1.09037 1.10004 1.10835 1.20846 1.23238 1.25782 1.26927 1.28906 1.30026 1.32113 1.32570 1.33920 1.34951 1.37469 1.39322 1.40991 1.43335 1.44875 1.58243 1.59266 1.60790 1.61464 1.62709 1.67517 1.71042 1.74047 1.77979 1.81832 2.02010 2.02363 2.02915 2.03321 2.04661 2.26545 2.29741 2.30323 2.35299 2.35539 2.55569 2.56906 2.58127 2.58215 2.60671 2.69571 2.70345 2.73848 2.76296 2.77230 3.06626 3.07470 3.09631 3.10698 3.11786 3.12271 3.13257 3.14315 3.15683 3.17674 3.28944 3.30225 3.31265 3.32398 3.33402 3.66292 3.68037 3.69835 3.71460 3.72637 3.88510 3.89386 3.90250 3.91019 3.91636 4.97251 4.98585 4.99298 4.99943 5.01106 5.37109 5.38640 5.38857 5.40731 5.41400 5.64822 5.65503 5.65893 5.66310 5.67312 49.86494 49.86510 49.90460 49.90703 49.92589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753036 0.315679 0.436036 0.432044 -0.756399 0.316456 -0.752054 0.318521 0.443260 0.437402 -0.758892 0.321159 -0.762369 0.441226 0.320968 -0.00000 1.2597 1.3867 1.7511 2.5644 -30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930 1.6167 -3.9216 2.3049 -2.9811 15.1027 -2.1930 29.4312 24.8338 2.8093 -4.0590 9.3537 1.1533 -5.5194 -8.5713 13.3109 5.5500 -513.6281 -601.3979 -45.8515 -42.1775 78.9348 -16.2654 -9.5129 23.6971 -7.0357 -172.6079 -97.8359 -81.5751 -1.2197 44.3210 11.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-105 LAMSABHI 23-Apr-2023 0 Wavefunction 5H2O-solo/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952031 RMSD=3.936e-10 Dipole=-0.4825323,0.8776415,-0.1216884 Quadrupole=-7.8612187,8.5867363,-0.7255176,-2.5569383,1.9184558,7.8640828 PG=C01 [X(H10O5)] 0 0.9423956324 -0.1572991517 2.0545330828 0 0.3125167527 0.2553893148 2.6588963496 0 0.4282435592 -0.8630731173 1.5969058183 0 -1.2576682658 0.0391134187 -1.4846301374 0 -0.4455823161 -2.117140389 0.7180593488 0 0.1992370426 -2.6894410017 0.2844473159 0 -0.3174212253 1.4842523934 -1.8273623162 0 -0.8782443008 2.2643102083 -1.7366467294 0 -0.9156743586 -1.6579164738 -0.0167749899 0 0.3719041817 1.5771380727 -1.1277708955 0 -1.7872230429 -0.7584980569 -1.247496275 0 -1.8590858834 -1.2722673457 -2.0608075907 0 1.6491308306 1.6131922669 0.0753859382 0 1.3944393255 1.0119441147 0.8141838638 0 1.7176226708 2.4881742797 0.4780246166 Gaussian 16 23-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 5H2O-solo/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.3554926448 15 15 15 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) -0.0096771770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965564 0.000000 0.985846 1.546666 0.000000 4.171874 4.436335 3.626583 0.000000 2.748385 3.157603 1.763130 3.187594 0.000000 3.177614 3.784556 2.260666 3.563315 0.965059 0.000000 4.398971 4.693979 4.218005 1.757827 4.411987 4.705995 0.000000 4.853037 4.977396 4.753947 2.271338 5.040822 5.457604 0.965009 0.000000 3.161423 3.511183 2.245408 2.269685 0.985827 1.548485 3.675508 4.282899 0.000000 3.668895 4.011159 3.658096 2.269003 4.209877 4.497541 0.986522 1.551066 3.654825 0.000000 4.326160 4.549371 3.606917 0.986329 2.740313 3.165662 2.743445 3.194195 1.755912 3.182980 0.000000 5.101714 5.415275 4.333380 1.553513 3.230155 3.427141 3.166959 3.684360 2.284036 3.737243 0.964675 0.000000 2.747933 3.210092 3.152377 3.655250 4.326226 4.545168 2.739417 3.177270 4.157748 1.755048 4.379893 5.019640 0.000000 1.763502 2.268457 2.249862 3.642063 3.631266 3.925478 3.182972 3.638715 3.627020 2.266321 4.184252 4.905978 0.985997 0.000000 3.175671 3.422843 3.761018 4.324612 5.093721 5.399136 3.234822 3.419563 4.936512 2.284628 5.079591 5.777494 0.965610 1.548130 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.2639,-2.2738,.3343;.2621,-2.3956,1.2922;-.5907,-1.8245,.1351;-.6065,1.802,.149;-2.086,-.9884,-.2816;-2.2178,-1.0591,-1.235;1.1279,2.0239,-.0315;1.4921,2.4001,.7791;-1.9183,-.0312,-.1163;1.5458,1.1343,-.1156;-1.571,1.6435,.2813;-2.0175,2.2406,-.3309;2.2077,-.469,-.3834;1.5376,-1.132,-.0943;2.9733,-.6241,.1843; 2.0405924 2.0243881 1.0615595 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= 170 RedAO= T EigKep= 6.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395203141582 -382.395203142 1 3.810698011060e+02 -1.311319644107e+03 3.445015281762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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 7.9708 155.55 0.0069 0.000 24 27 0.10611 25 26 0.68070 -382.102280071 2 Singlet-A 8.0566 153.89 0.0195 0.000 23 26 0.13972 24 26 0.66264 25 27 0.12276 3 Singlet-A 8.0790 153.46 0.0468 0.000 23 26 0.66585 24 26 -0.14004 4 Singlet-A 8.1601 151.94 0.1639 0.000 22 26 0.67545 5 Singlet-A 8.2032 151.14 0.1938 0.000 21 26 0.67485 23 27 0.10452 6 Singlet-A 9.1043 136.18 0.0065 0.000 21 27 0.13082 24 26 -0.14308 24 27 0.10811 25 27 0.62037 7 Singlet-A 9.1454 135.57 0.0271 0.000 22 26 0.10803 23 26 0.11202 23 27 0.14318 23 28 0.20368 24 27 0.49061 24 28 0.10061 25 28 -0.32852 8 Singlet-A 9.1726 135.17 0.0045 0.000 21 28 -0.14430 22 27 0.12041 24 27 0.29370 24 28 0.13939 25 26 -0.10269 25 28 0.52709 9 Singlet-A 9.2075 134.66 0.0180 0.000 21 26 -0.15970 23 27 0.35678 23 28 -0.24289 24 27 -0.15484 24 28 0.41509 25 27 0.10630 10 Singlet-A 9.2356 134.25 0.0157 0.000 20 26 -0.18404 21 27 -0.29299 21 28 0.10522 22 28 0.31150 23 28 0.37615 24 27 -0.16154 25 28 0.10270 25 29 -0.15495 11 Singlet-A 9.3249 132.96 0.0351 0.000 21 27 0.13403 21 28 0.10258 23 27 0.52810 24 28 -0.40080 12 Singlet-A 9.3768 132.22 0.0162 0.000 22 27 0.63504 23 28 -0.10172 25 27 0.12582 25 28 -0.15189 13 Singlet-A 9.3771 132.22 0.0366 0.000 21 27 0.35671 22 27 0.10794 22 28 -0.23032 23 28 0.43165 24 27 -0.21171 24 28 0.19120 14 Singlet-A 9.4100 131.76 0.0147 0.000 20 26 -0.11212 21 27 0.29163 21 28 -0.38467 22 28 0.43507 25 28 -0.14025 15 Singlet-A 9.4141 131.70 0.0037 0.000 20 26 0.11398 21 27 0.27466 21 28 0.48496 22 28 0.27809 24 28 0.21674 25 27 -0.11172 16 Singlet-A 9.6760 128.14 0.0132 0.000 20 26 0.63345 21 27 -0.15628 21 28 -0.11882 22 28 0.14421 17 Singlet-A 9.9420 124.71 0.0400 0.000 19 26 0.60682 20 28 0.15509 23 29 0.10066 25 29 0.20733 18 Singlet-A 10.0044 123.93 0.0039 0.000 19 26 -0.27494 22 28 0.14788 22 29 0.15201 23 29 0.16713 25 29 0.53076 19 Singlet-A 10.0747 123.06 0.0573 0.000 18 26 -0.25648 20 27 0.10414 21 29 0.17003 22 29 0.34044 23 29 -0.18983 24 29 0.36434 25 30 -0.19134 20 Singlet-A 10.1328 122.36 0.1080 0.000 18 26 0.48582 20 27 -0.15161 21 30 0.12236 22 29 0.30865 23 29 -0.23603 23 30 -0.13740 PT793.300S Sun Apr 23 10:55:54 2023 -19.12314 -19.12286 -19.12279 -19.12265 -19.12253 -1.02318 -1.01400 -1.01391 -0.99872 -0.99845 -0.53448 -0.53185 -0.53040 -0.52926 -0.52752 -0.42440 -0.42407 -0.39741 -0.39132 -0.37836 -0.32637 -0.32528 -0.32230 -0.32118 -0.31812 0.01146 0.05056 0.05185 0.08576 0.09039 0.11067 0.12669 0.13094 0.13729 0.14467 0.15561 0.16555 0.17222 0.18220 0.18997 0.19310 0.21070 0.23192 0.23552 0.24261 0.24388 0.26457 0.26795 0.28892 0.29261 0.30182 0.32187 0.36347 0.38735 0.41110 0.48296 0.49714 0.50280 0.52601 0.53787 0.58383 0.58576 0.59990 0.63249 0.63886 0.89725 0.94648 0.95771 0.96979 0.97884 0.98461 1.00741 1.01762 1.02682 1.02825 1.07539 1.08339 1.09037 1.10004 1.10835 1.20846 1.23238 1.25782 1.26927 1.28906 1.30026 1.32113 1.32570 1.33920 1.34951 1.37469 1.39322 1.40991 1.43335 1.44875 1.58243 1.59266 1.60790 1.61464 1.62709 1.67517 1.71042 1.74047 1.77979 1.81832 2.02010 2.02363 2.02915 2.03321 2.04661 2.26545 2.29741 2.30323 2.35299 2.35539 2.55569 2.56906 2.58127 2.58215 2.60671 2.69571 2.70345 2.73848 2.76296 2.77230 3.06626 3.07470 3.09631 3.10698 3.11786 3.12271 3.13257 3.14315 3.15683 3.17674 3.28944 3.30225 3.31265 3.32398 3.33402 3.66292 3.68037 3.69835 3.71460 3.72637 3.88510 3.89386 3.90250 3.91019 3.91636 4.97251 4.98585 4.99298 4.99943 5.01106 5.37109 5.38640 5.38857 5.40731 5.41400 5.64822 5.65503 5.65893 5.66310 5.67312 49.86494 49.86510 49.90460 49.90703 49.92589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753036 0.315679 0.436036 0.432044 -0.756399 0.316456 -0.752054 0.318521 0.443260 0.437402 -0.758892 0.321159 -0.762369 0.441226 0.320968 -0.00000 1.2597 1.3867 1.7511 2.5644 -30.4704 -36.0086 -29.7822 -2.9811 15.1027 -2.1930 1.6167 -3.9216 2.3049 -2.9811 15.1027 -2.1930 29.4312 24.8338 2.8093 -4.0590 9.3537 1.1533 -5.5194 -8.5713 13.3109 5.5500 -513.6281 -601.3979 -45.8515 -42.1775 78.9348 -16.2654 -9.5129 23.6971 -7.0357 -172.6079 -97.8359 -81.5751 -1.2197 44.3210 11.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-105 LAMSABHI 23-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952031 RMSD=3.936e-10 PG=C01 [X(H10O5)] 0 0.9423956324 -0.1572991517 2.0545330828 0 0.3125167527 0.2553893148 2.6588963496 0 0.4282435592 -0.8630731173 1.5969058183 0 -1.2576682658 0.0391134187 -1.4846301374 0 -0.4455823161 -2.117140389 0.7180593488 0 0.1992370426 -2.6894410017 0.2844473159 0 -0.3174212253 1.4842523934 -1.8273623162 0 -0.8782443008 2.2643102083 -1.7366467294 0 -0.9156743586 -1.6579164738 -0.0167749899 0 0.3719041817 1.5771380727 -1.1277708955 0 -1.7872230429 -0.7584980569 -1.247496275 0 -1.8590858834 -1.2722673457 -2.0608075907 0 1.6491308306 1.6131922669 0.0753859382 0 1.3944393255 1.0119441147 0.8141838638 0 1.7176226708 2.4881742797 0.4780246166 Gaussian 16 23-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9424,-.1573,2.0545;.3125,.2554,2.6589;.4282,-.8631,1.5969;-1.2577,.0391,-1.4846;-.4456,-2.1171,.7181;.1992,-2.6894,.2844;-.3174,1.4843,-1.8274;-.8782,2.2643,-1.7366;-.9157,-1.6579,-.0168;.3719,1.5771,-1.1278;-1.7872,-.7585,-1.2475;-1.8591,-1.2723,-2.0608;1.6491,1.6132,.0754;1.3944,1.0119,.8142;1.7176,2.4882,.478; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.3554926448 15 15 15 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) -0.0096771770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965564 0.000000 0.985846 1.546666 0.000000 4.171874 4.436335 3.626583 0.000000 2.748385 3.157603 1.763130 3.187594 0.000000 3.177614 3.784556 2.260666 3.563315 0.965059 0.000000 4.398971 4.693979 4.218005 1.757827 4.411987 4.705995 0.000000 4.853037 4.977396 4.753947 2.271338 5.040822 5.457604 0.965009 0.000000 3.161423 3.511183 2.245408 2.269685 0.985827 1.548485 3.675508 4.282899 0.000000 3.668895 4.011159 3.658096 2.269003 4.209877 4.497541 0.986522 1.551066 3.654825 0.000000 4.326160 4.549371 3.606917 0.986329 2.740313 3.165662 2.743445 3.194195 1.755912 3.182980 0.000000 5.101714 5.415275 4.333380 1.553513 3.230155 3.427141 3.166959 3.684360 2.284036 3.737243 0.964675 0.000000 2.747933 3.210092 3.152377 3.655250 4.326226 4.545168 2.739417 3.177270 4.157748 1.755048 4.379893 5.019640 0.000000 1.763502 2.268457 2.249862 3.642063 3.631266 3.925478 3.182972 3.638715 3.627020 2.266321 4.184252 4.905978 0.985997 0.000000 3.175671 3.422843 3.761018 4.324612 5.093721 5.399136 3.234822 3.419563 4.936512 2.284628 5.079591 5.777494 0.965610 1.548130 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.2639,-2.2738,.3343;.2621,-2.3956,1.2922;-.5907,-1.8245,.1351;-.6065,1.802,.149;-2.086,-.9884,-.2816;-2.2178,-1.0591,-1.235;1.1279,2.0239,-.0315;1.4921,2.4001,.7791;-1.9183,-.0312,-.1163;1.5458,1.1343,-.1156;-1.571,1.6435,.2813;-2.0175,2.2406,-.3309;2.2077,-.469,-.3834;1.5376,-1.132,-.0943;2.9733,-.6241,.1843; 2.0405924 2.0243881 1.0615595 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= 285 RedAO= T EigKep= 4.31D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399155268347 -382.408736767378 -0.009581499031 -382.408780709773 -0.000043942395 -382.408789782163 -0.000009072390 -382.408794914723 -0.000005132560 -382.408794949632 -0.000000034909 -382.408794949727 -0.000000000095 -382.408794949739 -0.000000000012 -382.408794950 8 3.810385409839e+02 -1.311389950751e+03 3.445895031341e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415373414 LenY= 1415273748 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. PT243.600S Sun Apr 23 10:56:24 2023 -19.12293 -19.12263 -19.12257 -19.12243 -19.12232 -1.02220 -1.01299 -1.01289 -0.99764 -0.99738 -0.53338 -0.53074 -0.52933 -0.52815 -0.52644 -0.42451 -0.42416 -0.39767 -0.39157 -0.37879 -0.32661 -0.32550 -0.32249 -0.32152 -0.31845 0.01024 0.04876 0.05052 0.08377 0.08867 0.10942 0.12584 0.13012 0.13576 0.14381 0.15438 0.16395 0.17081 0.18059 0.18754 0.19103 0.20814 0.23004 0.23195 0.23832 0.24099 0.26210 0.26441 0.28580 0.28871 0.29883 0.31483 0.34936 0.37352 0.39786 0.46446 0.48071 0.48711 0.50266 0.50546 0.52972 0.54922 0.56595 0.57107 0.58264 0.59233 0.61748 0.62829 0.64934 0.66209 0.68561 0.70043 0.70985 0.74284 0.77030 0.79949 0.80521 0.82310 0.82561 0.83883 0.84459 0.85115 0.86487 0.87802 0.89604 0.90994 0.92047 0.93665 0.94791 0.96610 0.99339 1.01475 1.02716 1.03442 1.03753 1.05942 1.06412 1.07641 1.08259 1.09786 1.11745 1.12444 1.13896 1.15281 1.16264 1.19240 1.21669 1.23144 1.24607 1.26415 1.27115 1.28743 1.29417 1.33059 1.33902 1.37979 1.39813 1.47056 1.49131 1.51477 1.53397 1.55348 1.55947 1.56924 1.58320 1.60381 1.62398 1.65457 1.65603 1.75993 1.79648 1.84157 1.84781 1.91346 1.93802 2.18878 2.20436 2.22967 2.23345 2.24023 2.65613 2.67830 2.70753 2.73946 2.75024 2.77314 2.80718 2.82673 2.83251 2.86625 3.06067 3.09799 3.10506 3.12236 3.14682 3.15770 3.18325 3.20131 3.23864 3.27872 3.28451 3.30987 3.32629 3.35972 3.37726 3.40455 3.41594 3.44365 3.45890 3.46120 3.49084 3.49983 3.55953 3.56939 3.60872 3.77811 3.79356 3.80818 3.81663 3.85782 3.99623 4.00651 4.02630 4.02725 4.03386 4.10934 4.14699 4.17184 4.19639 4.25226 4.28588 4.30005 4.32732 4.33497 4.34914 4.62393 4.62830 4.64328 4.65736 4.66174 4.81255 4.82741 4.84779 4.85674 4.86747 5.04003 5.05052 5.07386 5.07560 5.09545 5.13091 5.13638 5.13987 5.14519 5.16760 5.26303 5.26854 5.27820 5.28577 5.29352 5.35218 5.36717 5.36823 5.41743 5.41815 5.42730 5.44196 5.44813 5.45667 5.45881 5.57509 5.57806 5.57853 5.58241 5.58747 5.64133 5.66852 5.68440 5.69414 5.69853 5.77271 5.78460 5.79263 5.90397 5.91121 6.90797 6.91652 6.97328 6.97926 6.98564 6.99947 7.01057 7.04243 7.04573 7.09763 14.38190 14.38574 14.38791 14.38927 14.39199 14.39581 14.39927 14.40356 14.40892 14.41293 14.42351 14.43126 14.44177 14.45088 14.45348 14.65686 14.65887 14.66142 14.66645 14.67145 15.05932 15.06189 15.06299 15.06470 15.06780 50.00243 50.00385 50.00740 50.00911 50.01392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.798616 0.296756 0.502587 0.496922 -0.801677 0.296100 -0.794136 0.295844 0.505625 0.499311 -0.798041 0.298636 -0.797947 0.501962 0.296673 -0.00000 1.1984 1.3155 1.6586 2.4326 -30.2210 -35.4992 -29.5829 -2.8665 14.4404 -2.1142 1.5467 -3.7315 2.1848 -2.8665 14.4404 -2.1142 28.3524 23.9304 2.6860 -3.9517 8.9513 1.1912 -5.3196 -8.3108 12.7057 5.3003 -511.5732 -595.8817 -45.1577 -40.9572 75.6773 -15.8138 -9.3434 22.7824 -6.7995 -171.6943 -96.8530 -81.0490 -1.0907 43.2524 11.5615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-CIBELES2-105 LAMSABHI 23-Apr-2023 0 Single Point 5H2O-solo/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4087949 RMSD=7.395e-09 Dipole=-0.4563543,0.8332346,-0.1160092 Quadrupole=-7.5233188,8.2003756,-0.6770568,-2.4331746,1.8453183,7.5250848 PG=C01 [X(H10O5)] 0 0.9423956324 -0.1572991517 2.0545330828 0 0.3125167527 0.2553893148 2.6588963496 0 0.4282435592 -0.8630731173 1.5969058183 0 -1.2576682658 0.0391134187 -1.4846301374 0 -0.4455823161 -2.117140389 0.7180593488 0 0.1992370426 -2.6894410017 0.2844473159 0 -0.3174212253 1.4842523934 -1.8273623162 0 -0.8782443008 2.2643102083 -1.7366467294 0 -0.9156743586 -1.6579164738 -0.0167749899 0 0.3719041817 1.5771380727 -1.1277708955 0 -1.7872230429 -0.7584980569 -1.247496275 0 -1.8590858834 -1.2722673457 -2.0608075907 0 1.6491308306 1.6131922669 0.0753859382 0 1.3944393255 1.0119441147 0.8141838638 0 1.7176226708 2.4881742797 0.4780246166