Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF30 water EM64L-G16RevC.01 22-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:.5061,.1914,2.2119;-.2151,.4895,2.7741;.1474,-.6034,1.7519;-.8607,-1.5949,.0892;-1.4061,-.8832,-1.3795;-1.4444,-1.6127,-2.0047;.853,.5199,-1.9407;.8459,1.111,-1.1531;-.5985,-.3802,-1.6318;.6522,1.098,-2.6821;-.4879,-1.9681,.9219;.2896,-2.4598,.6387;.7051,2.0724,.2828;-.1874,2.4192,.1975;.6385,1.3993,1.0001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070892/Gau-10568.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070892/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF3 #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/ CONF30 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 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9618 0.9859 1.7161 1.719 1.7208 0.9857 0.9615 0.9843 0.9847 1.7356 0.9614 1.7337 0.9625 0.9614 0.9859 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 4 4 6 8 8 9 3 3 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 104.4601 104.6241 105.4252 104.7015 99.7924 104.7005 99.381 104.7324 105.9297 104.3058 104.421 104.4922 101.6537 103.2696 104.3678 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 5 7 5 1 1 5 7 5 1 3 4 8 9 15 3 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9705 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 176.7481 175.1859 175.396 178.2444 180.6446 182.4939 182.1091 180.0071 180.4439 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 12 3 12 14 15 14 15 92.0051 -158.7031 -17.7164 91.5755 -134.5402 -28.9866 -24.831 80.7226 -62.7647 -170.9618 -170.5857 81.2172 158.1075 49.7735 50.3189 -58.0151 -52.6584 54.6936 55.8589 163.2109 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 260 175 208.8795330705 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= 4.92D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00098 0.00368 0.00461 0.01089 0.01156 0.01515 0.01868 0.01966 0.02094 0.02423 0.02765 0.03802 0.04198 0.04325 0.05191 0.05393 0.05918 0.06757 0.07173 0.07491 0.08524 0.08630 0.09689 0.10147 0.10426 0.11258 0.15251 0.15587 0.47531 0.49011 0.50423 0.50504 0.50830 0.55000 0.55144 0.55255 0.55496 0.56082 -9.92974187e-06 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 1.82380 1.86348 3.31927 3.32051 3.31905 1.86346 1.82364 1.86334 1.86372 3.32170 1.82367 3.32953 1.82373 1.82381 1.86403 1.83679 1.93088 1.89070 1.93357 1.85438 1.83802 1.84395 1.83714 1.93690 1.87729 1.90235 1.83576 1.88633 1.86768 1.83562 3.10958 3.09226 3.08138 3.06054 3.13057 3.12408 3.08820 3.11211 3.14754 3.21267 1.96873 -2.33984 -0.09971 1.87491 -2.32952 -0.31593 -0.31419 1.69940 -0.80252 -2.77938 -2.85152 1.45480 2.58729 0.55737 0.59082 -1.43910 -1.35038 0.61336 0.70520 2.66894 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00004 0.00008 0.00001 -0.00004 -0.00002 0.00007 0.00000 -0.00009 0.00004 -0.00003 -0.00002 0.00005 0.00007 -0.00005 -0.00004 -0.00003 -0.00004 0.00003 -0.00014 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00006 -0.00000 0.00001 -0.00002 0.00006 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00010 -0.00007 -0.00011 -0.00007 -0.00003 -0.00007 -0.00004 0.00011 0.00011 0.00011 0.00011 0.00011 0.00008 0.00010 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00006 -0.00000 0.00001 -0.00002 0.00006 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00010 -0.00007 -0.00011 -0.00007 -0.00003 -0.00007 -0.00004 0.00011 0.00011 0.00011 0.00011 0.00011 0.00008 0.00010 0.00006 1.82380 1.86348 3.31927 3.32055 3.31906 1.86346 1.82364 1.86334 1.86372 3.32172 1.82367 3.32953 1.82373 1.82382 1.86403 1.83679 1.93089 1.89066 1.93357 1.85437 1.83802 1.84390 1.83713 1.93692 1.87728 1.90235 1.83576 1.88631 1.86762 1.83562 3.10960 3.09224 3.08143 3.06052 3.13062 3.12406 3.08818 3.11215 3.14757 3.21266 1.96871 -2.33986 -0.09972 1.87489 -2.32958 -0.31602 -0.31426 1.69930 -0.80259 -2.77942 -2.85159 1.45476 2.58740 0.55748 0.59093 -1.43899 -1.35026 0.61344 0.70530 2.66900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000038 0.000224 0.000064 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.586336e-08 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 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9651 0.9861 1.7565 1.7571 1.7564 0.9861 0.965 0.986 0.9862 1.7578 0.965 1.7619 0.9651 0.9651 0.9864 -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 = -0.0001|-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 2 2 3 4 4 6 8 8 9 3 3 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.2402 110.6314 108.3292 110.7855 106.2479 105.3108 105.6508 105.2601 110.9764 107.561 108.9965 105.1812 108.0789 107.0102 105.1733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 3 4 8 9 15 3 4 8 9 11 11 13 7 13 11 11 13 7 7 13 4 1 5 7 13 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1733 176.5499 175.3562 179.3687 178.9966 176.9407 178.3106 180.3409 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 12 3 12 14 15 14 112.7997 -134.0628 -5.713 107.4245 -133.4719 -18.1012 -18.002 97.3687 -45.9809 -159.2469 -163.38 83.354 148.2408 31.935 33.8514 -82.4544 -77.3709 35.1431 40.4049 -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 = -0.0001|-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) -0.0104310962 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:.5061,.1914,2.2119;-.2151,.4895,2.7741;.1474,-.6034,1.7519;-.8607,-1.5949,.0892;-1.4061,-.8832,-1.3795;-1.4444,-1.6127,-2.0047;.853,.5199,-1.9407;.8459,1.111,-1.1531;-.5985,-.3802,-1.6318;.6522,1.098,-2.6821;-.4879,-1.9681,.9219;.2896,-2.4598,.6387;.7051,2.0724,.2828;-.1874,2.4192,.1975;.6385,1.3993,1.0001; 0.000000 0.961797 0.000000 0.985941 1.539713 0.000000 3.092799 3.459855 2.182664 0.000000 4.208334 4.533841 3.506773 1.720782 0.000000 4.983908 5.363524 4.202905 2.173762 0.961460 0.000000 4.179997 4.834359 3.923624 3.395498 2.717881 3.135305 0.000000 3.504941 4.115233 3.444742 3.431877 3.016542 3.659141 0.984746 0.000000 4.040005 4.507332 3.472154 2.122748 0.984289 1.540628 1.735619 2.130557 0.000000 4.979418 5.558115 4.775967 4.149768 3.139797 3.493234 0.961356 1.541242 2.202833 0.000000 2.704788 3.089473 1.718987 0.985748 2.704948 3.099389 4.022783 3.945366 3.009196 4.867231 0.000000 3.090435 3.675979 2.169228 1.540478 3.071504 3.272894 3.981099 4.033692 3.204444 4.880271 0.962544 0.000000 2.701720 3.091797 3.103089 3.992254 3.994437 4.840688 2.715797 1.733684 3.373459 3.121259 4.261132 4.565040 0.000000 3.082579 3.219301 3.415359 4.071653 3.857198 4.762947 3.043269 2.145510 3.369326 3.277540 4.456884 4.922081 0.961362 0.000000 1.716147 2.168798 2.194842 3.470267 3.879775 4.737001 3.076898 2.182264 3.409384 3.694470 3.551690 3.891646 0.985886 1.538365 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:-2.2669,-.2237,-.1075;-2.7342,-.1431,.7292;-1.7459,.6102,-.1799;.0576,1.8046,.1109;1.5701,1.2811,.7429;2.2105,1.9073,.3935;1.7943,-.9871,-.7376;1.002,-1.4567,-.389;1.7014,.465,.2085;2.543,-1.4804,-.3909;-.809,2.0471,-.2913;-.6214,2.1387,-1.2309;-.4229,-2.1535,.3108;-.227,-2.094,1.2501;-1.1101,-1.4629,.16; 2.1806402 2.1157928 1.2000891 -19.12292 -19.12227 -19.12201 -19.12171 -19.12131 -1.02728 -1.01666 -1.01621 -0.99937 -0.99835 -0.53617 -0.53141 -0.53015 -0.52886 -0.52736 -0.42494 -0.42325 -0.40161 -0.39545 -0.38300 -0.32612 -0.32353 -0.32189 -0.32132 -0.31778 0.01151 0.05331 0.05374 0.08115 0.09319 0.11153 0.12817 0.13220 0.13387 0.15013 0.15820 0.17276 0.18096 0.18287 0.18651 0.18883 0.20173 0.23107 0.24269 0.25044 0.25561 0.26438 0.26830 0.29652 0.30021 0.34379 0.34780 0.35666 0.40020 0.43437 0.47829 0.51095 0.51223 0.52518 0.54532 0.56736 0.59815 0.62453 0.63747 0.64788 0.90979 0.93653 0.94845 0.96665 0.98641 0.99608 1.00720 1.01651 1.03009 1.04249 1.07426 1.08783 1.09585 1.10780 1.11212 1.18088 1.22256 1.25538 1.28801 1.29151 1.30602 1.31743 1.33567 1.37002 1.37851 1.38136 1.42841 1.45232 1.45637 1.47320 1.58572 1.59620 1.61061 1.62846 1.65393 1.68419 1.71907 1.74666 1.78701 1.80697 2.01523 2.02490 2.03601 2.04157 2.05870 2.29249 2.32076 2.32884 2.38979 2.40661 2.59921 2.60342 2.62579 2.65363 2.66987 2.72031 2.74506 2.78308 2.80039 2.80836 3.06025 3.07732 3.08976 3.10119 3.10807 3.11934 3.13434 3.15173 3.16549 3.18199 3.28971 3.31310 3.32041 3.34346 3.34978 3.67036 3.68981 3.71274 3.71946 3.73966 3.89470 3.90634 3.91726 3.92108 3.92866 4.98534 4.99406 5.00572 5.01868 5.02724 5.39079 5.39999 5.40786 5.40899 5.42313 5.66374 5.67095 5.67733 5.68235 5.68547 49.86699 49.88497 49.91376 49.92073 49.95056 1-A. 2.9310 0.8234 1.7878 3.5305 -28.1711 -38.0180 -33.3309 0.0482 -4.3390 -9.8713 5.0023 -4.8447 -0.1576 0.0482 -4.3390 -9.8713 28.8585 11.7546 2.0094 28.6195 -0.6854 15.7307 -13.1342 -0.2590 -1.4982 -0.9789 -434.8702 -577.8515 -86.8040 -6.7822 -45.2456 13.5547 -31.4263 -2.7485 -29.8122 -140.4739 -110.6692 -80.5688 -10.0558 3.5500 -3.3442 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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; 0.000000 0.965114 0.000000 0.986113 1.550551 0.000000 3.175168 3.653919 2.259541 0.000000 4.352754 4.850096 3.631123 1.756366 0.000000 5.138045 5.688367 4.362963 2.284529 0.965029 0.000000 4.333490 5.047783 4.134444 3.586117 2.741721 3.171333 0.000000 3.636829 4.310391 3.623960 3.616155 3.131394 3.764594 0.986238 0.000000 4.192930 4.794197 3.636339 2.241923 0.986039 1.551154 1.757767 2.235567 0.000000 5.113610 5.752087 4.963684 4.351955 3.231456 3.606357 0.965046 1.550804 2.288138 0.000000 2.742833 3.155621 1.757140 0.986100 2.740814 3.232159 4.295112 4.170660 3.156296 5.122875 0.000000 3.186101 3.732589 2.263381 1.549900 3.169573 3.435185 4.561782 4.532951 3.524897 5.450703 0.965074 0.000000 2.741256 3.230265 3.187086 4.188686 4.276555 5.084737 2.746734 1.761912 3.600496 3.175072 4.407722 4.885302 0.000000 3.172219 3.410966 3.620335 4.550993 4.502814 5.375173 3.191952 2.256366 3.897514 3.409964 4.810657 5.425226 0.965121 0.000000 1.756482 2.282827 2.268710 3.632281 4.104853 4.942984 3.159154 2.257027 3.602130 3.771997 3.671270 4.165090 0.986401 1.550096 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:-2.257,-.5206,-.106;-2.8581,-.5432,.6488;-1.8801,.3906,-.1098;-.2009,1.8936,.0551;1.4741,1.6334,.515;2.0519,2.2719,.0795;2.0453,-.8438,-.5116;1.2699,-1.3955,-.2527;1.729,.7561,.144;2.8039,-1.2517,-.0764;-1.1598,1.9928,-.1526;-1.1891,2.3264,-1.0577;-.185,-2.2934,.1734;-.1262,-2.5337,1.1063;-.9407,-1.662,.1166; 2.0503883 2.0340303 1.0742889 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= 7.04D-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 1.15312595e+00 3.23945694e-01 7.03369426e-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 0.002727248 0.000496510 0.000247737 -0.002064399 0.001356203 0.003069990 -0.000680063 -0.001609870 -0.000704548 -0.000539368 0.000503219 -0.001413261 -0.002526673 0.000958262 0.001995503 -0.001136790 -0.003013750 -0.002828873 0.000850746 -0.003016189 0.000149949 0.000337160 0.001358190 0.001975975 0.002086199 0.001542619 -0.000926688 -0.000205388 0.002106386 -0.003658630 -0.001055364 -0.000436180 0.002510365 0.002181890 -0.002272990 -0.000412695 0.003347523 0.000841273 -0.001259063 -0.003564145 0.002543533 -0.000376546 0.000241424 -0.001357216 0.001630786 0.003658630 0.001857500 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395225987788 -382.395226436423 -0.000000448635 -382.395226438454 -0.000000002031 -382.395226441319 -0.000000002865 -382.395226441433 -0.000000000113 -382.395226441434 -0.000000000001 -382.395226441 6 3.810709760970e+02 -1.312088914018e+03 3.449215810335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5232.800S Sat Apr 22 03:55:05 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 -0.765297 0.316145 0.438058 0.439154 -0.757280 0.322641 -0.765162 0.438715 0.434155 0.323396 -0.743570 0.310457 -0.743316 0.307019 0.444883 -0.00000 -19.12288 -19.12288 -19.12265 -19.12257 -19.12254 -1.02318 -1.01392 -1.01387 -0.99858 -0.99837 -0.53578 -0.53168 -0.52993 -0.52914 -0.52756 -0.42402 -0.42380 -0.39754 -0.39197 -0.37725 -0.32724 -0.32344 -0.32253 -0.32188 -0.31800 0.01175 0.05096 0.05117 0.08675 0.09079 0.10806 0.12702 0.13081 0.13906 0.14416 0.15402 0.16760 0.17423 0.18384 0.18723 0.19105 0.20650 0.22519 0.24075 0.24455 0.25402 0.26073 0.27339 0.28732 0.29457 0.30438 0.33260 0.34030 0.38075 0.41933 0.48594 0.50308 0.51024 0.51773 0.53567 0.58084 0.58763 0.59444 0.63302 0.63732 0.90293 0.94626 0.95463 0.97251 0.97999 0.98590 1.01140 1.01641 1.02721 1.03280 1.07576 1.07739 1.09550 1.10298 1.10527 1.20029 1.23393 1.26608 1.27191 1.29099 1.30446 1.30757 1.32192 1.34454 1.35811 1.36873 1.40133 1.41276 1.42100 1.45173 1.57714 1.59458 1.60740 1.62394 1.63360 1.65646 1.72511 1.73848 1.77819 1.81170 2.01676 2.02356 2.03164 2.03591 2.04963 2.26538 2.29953 2.30138 2.34798 2.35935 2.55794 2.56778 2.58231 2.59060 2.60446 2.69411 2.70923 2.73671 2.75956 2.76923 3.06776 3.08560 3.09086 3.10151 3.11362 3.12107 3.13227 3.14322 3.15929 3.17937 3.28664 3.30637 3.30948 3.32587 3.33416 3.66432 3.68376 3.70175 3.71347 3.72597 3.88830 3.89378 3.90404 3.90721 3.91511 4.97278 4.98685 4.99218 5.00008 5.01018 5.36974 5.38819 5.39038 5.40989 5.41159 5.65051 5.65611 5.65678 5.66579 5.67484 49.85984 49.86915 49.90405 49.90677 49.92686 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 -0.759566 0.319391 0.433788 0.439364 -0.753932 0.321131 -0.756458 0.437573 0.428249 0.321237 -0.752846 0.317710 -0.751279 0.314835 0.440804 -0.00000 7.06698587e-01 2.70945424e-01 6.97290765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7962 0.6887 1.7723 2.6157 -26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236 4.7653 -2.1832 -2.5821 0.7206 -2.2827 -14.5236 20.8276 17.0731 2.0293 20.7939 -3.3779 16.2809 -10.9151 -2.5455 -0.4667 1.8107 -446.4521 -572.9809 -58.9164 -1.9692 -31.8274 22.9223 -77.2791 0.1622 -26.2309 -155.9830 -112.3775 -84.7439 -33.2738 5.3026 -6.1346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952264 5.894E-9 5.852E-5 -10.4502699,6.4518673,3.9984027,-6.4187265,-0.8553435,1.9636701 C01 [X(H10O5)] -0.7957977 0.1199085 -0.6413865 -0.000001777 -0.000023918 -0.000046202 -0.000029286 0.000031681 -0.000046484 -0.000035096 -0.000061706 0.000056778 0.000019674 -0.000061092 0.000007839 -0.000049745 0.000031207 -0.000048022 0.000072695 0.000006836 -0.000021692 0.000082986 0.000002119 0.000102555 0.000061644 0.000036453 -0.000066735 -0.000036653 -0.000020218 0.000008483 -0.000066105 -0.000052450 -0.000000480 -0.000021314 0.000076495 0.000046626 0.000015625 0.000011057 -0.000024889 -0.000074534 -0.000139600 -0.000115857 0.000009320 0.000005544 0.000053561 0.000052564 0.000157591 0.000094519 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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF30 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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; Optimization 5H2O-solo/ CONF30 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/CONF30/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 7 8 11 13 13 2 3 15 11 5 11 6 9 8 9 10 13 12 14 15 0.9651 0.9861 1.7565 1.7571 1.7564 0.9861 0.965 0.986 0.9862 1.7578 0.965 1.7619 0.9651 0.9651 0.9864 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 4 4 6 8 8 9 3 3 4 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 9 10 10 4 12 12 14 15 15 105.2402 110.6314 108.3292 110.7855 106.2479 105.3108 105.6508 105.2601 110.9764 107.561 108.9965 105.1812 108.0789 107.0102 105.1733 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 5 7 5 1 1 5 7 5 1 3 4 8 9 15 3 4 8 9 15 11 11 13 7 13 11 11 13 7 13 7 13 4 1 5 7 13 4 1 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1661 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 177.1733 176.5499 175.3562 179.3687 178.9966 176.9407 178.3106 180.3409 184.0725 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 4 4 6 6 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 12 3 12 14 15 14 15 112.7997 -134.0628 -5.713 107.4245 -133.4719 -18.1012 -18.002 97.3687 -45.9809 -159.2469 -163.38 83.354 148.2408 31.935 33.8514 -82.4544 -77.3709 35.1431 40.4049 152.9189 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. 0.00029 0.00033 0.00162 0.00189 0.00380 0.00401 0.00410 0.00639 0.00838 0.00955 0.01072 0.01303 0.01381 0.01459 0.01524 0.01737 0.01812 0.01866 0.01873 0.01932 0.02006 0.02050 0.02166 0.02242 0.06129 0.06524 0.06746 0.06999 0.07280 0.43601 0.43706 0.45015 0.45428 0.45767 0.52669 0.52682 0.52689 0.52709 0.52749 Angle between quadratic step and forces= 71.92 degrees. 1 2 3 0.01814281 0.00019026 0.00000001 0.00016623 0.00002602 0.00002602 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 1.82380 1.86348 3.31927 3.32051 3.31905 1.86346 1.82364 1.86334 1.86372 3.32170 1.82367 3.32953 1.82373 1.82381 1.86403 1.83679 1.93088 1.89070 1.93357 1.85438 1.83802 1.84395 1.83714 1.93690 1.87729 1.90235 1.83576 1.88633 1.86768 1.83562 3.10958 3.09226 3.08138 3.06054 3.13057 3.12408 3.08820 3.11211 3.14754 3.21267 1.96873 -2.33984 -0.09971 1.87491 -2.32952 -0.31593 -0.31419 1.69940 -0.80252 -2.77938 -2.85152 1.45480 2.58729 0.55737 0.59082 -1.43910 -1.35038 0.61336 0.70520 2.66894 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00004 0.00008 0.00001 -0.00004 -0.00002 0.00007 0.00000 -0.00009 0.00004 -0.00003 -0.00002 0.00005 0.00007 -0.00005 -0.00004 -0.00003 -0.00004 0.00003 -0.00014 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00011 -0.00012 -0.00137 0.00325 -0.00012 0.00005 0.00008 -0.00001 -0.00038 0.00005 -0.00302 0.00006 -0.00002 -0.00009 -0.00003 -0.00330 0.00456 -0.00372 -0.00582 -0.00103 0.00789 -0.00022 -0.01525 0.00435 -0.00243 -0.00056 0.01011 0.00601 -0.00022 -0.00018 -0.00001 -0.00021 0.00873 -0.00730 -0.00197 0.00117 -0.00370 -0.00182 -0.00165 -0.01431 -0.01420 -0.01318 -0.01307 0.02415 0.03669 0.02363 0.03617 0.01692 0.01899 0.02454 0.02661 -0.01565 -0.01426 -0.00877 -0.00738 -0.03017 -0.02238 -0.04293 -0.03514 -0.00004 0.00011 -0.00013 -0.00137 0.00326 -0.00012 0.00005 0.00007 -0.00001 -0.00039 0.00005 -0.00303 0.00006 -0.00002 -0.00010 -0.00002 -0.00329 0.00453 -0.00373 -0.00587 -0.00105 0.00786 -0.00017 -0.01523 0.00433 -0.00243 -0.00055 0.01012 0.00593 -0.00029 -0.00020 -0.00004 -0.00027 0.00869 -0.00735 -0.00193 0.00116 -0.00371 -0.00186 -0.00166 -0.01432 -0.01421 -0.01318 -0.01308 0.02416 0.03668 0.02361 0.03613 0.01691 0.01902 0.02451 0.02663 -0.01564 -0.01425 -0.00877 -0.00738 -0.03022 -0.02239 -0.04295 -0.03512 1.82377 1.86359 3.31914 3.31915 3.32231 1.86334 1.82369 1.86342 1.86371 3.32131 1.82372 3.32650 1.82379 1.82380 1.86393 1.83676 1.92760 1.89523 1.92984 1.84850 1.83697 1.85182 1.83697 1.92168 1.88162 1.89992 1.83521 1.89645 1.87361 1.83533 3.10938 3.09222 3.08111 3.06923 3.12322 3.12215 3.08936 3.10840 3.14569 3.21101 1.95441 -2.35405 -0.11289 1.86184 -2.30536 -0.27924 -0.29058 1.73554 -0.78561 -2.76036 -2.82700 1.48143 2.57165 0.54312 0.58205 -1.44648 -1.38060 0.59097 0.66225 2.63382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000038 0.071094 0.018131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.089985e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.7035388208 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) -0.0096994074 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.986113 1.550551 0.000000 3.175168 3.653919 2.259541 0.000000 4.352754 4.850096 3.631123 1.756366 0.000000 5.138045 5.688367 4.362963 2.284529 0.965029 0.000000 4.333490 5.047783 4.134444 3.586117 2.741721 3.171333 0.000000 3.636829 4.310391 3.623960 3.616155 3.131394 3.764594 0.986238 0.000000 4.192930 4.794197 3.636339 2.241923 0.986039 1.551154 1.757767 2.235567 0.000000 5.113610 5.752087 4.963684 4.351955 3.231456 3.606357 0.965046 1.550804 2.288138 0.000000 2.742833 3.155621 1.757140 0.986100 2.740814 3.232159 4.295112 4.170660 3.156296 5.122875 0.000000 3.186101 3.732589 2.263381 1.549900 3.169573 3.435185 4.561782 4.532951 3.524897 5.450703 0.965074 0.000000 2.741256 3.230265 3.187086 4.188686 4.276555 5.084737 2.746734 1.761912 3.600496 3.175072 4.407722 4.885302 0.000000 3.172219 3.410966 3.620335 4.550993 4.502814 5.375173 3.191952 2.256366 3.897514 3.409964 4.810657 5.425226 0.965121 0.000000 1.756482 2.282827 2.268710 3.632281 4.104853 4.942984 3.159154 2.257027 3.602130 3.771997 3.671270 4.165090 0.986401 1.550096 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:-2.257,-.5206,-.106;-2.8581,-.5432,.6488;-1.8801,.3906,-.1098;-.2009,1.8936,.0551;1.4741,1.6334,.515;2.0519,2.2719,.0795;2.0453,-.8438,-.5116;1.2699,-1.3955,-.2527;1.729,.7561,.144;2.8039,-1.2517,-.0764;-1.1598,1.9928,-.1526;-1.1891,2.3264,-1.0577;-.185,-2.2934,.1734;-.1262,-2.5337,1.1063;-.9407,-1.662,.1166; 2.0503883 2.0340303 1.0742889 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= 7.04D-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 -382.395226441434 -382.395226441 1 3.810709757977e+02 -1.312088901962e+03 3.449215692767e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 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=109650402. 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= 1651507200 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 1.46D+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= 9.01D-01 1.60D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.98D-03 1.37D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.98D-05 5.19D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.66D-08 1.73D-05. 20 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.28D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.34D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 248 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.605 0.094 55.006 0.493 -0.852 48.521 51.454 0.105 50.448 0.060 -1.590 45.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1806.600S Sat Apr 22 04:02:48 2023 -19.12288 -19.12288 -19.12265 -19.12257 -19.12254 -1.02318 -1.01392 -1.01387 -0.99858 -0.99837 -0.53578 -0.53168 -0.52993 -0.52914 -0.52756 -0.42402 -0.42380 -0.39754 -0.39197 -0.37725 -0.32724 -0.32344 -0.32253 -0.32188 -0.31800 0.01175 0.05096 0.05117 0.08675 0.09079 0.10806 0.12702 0.13081 0.13906 0.14416 0.15402 0.16760 0.17423 0.18384 0.18723 0.19105 0.20650 0.22519 0.24075 0.24455 0.25402 0.26073 0.27339 0.28732 0.29457 0.30438 0.33260 0.34030 0.38075 0.41933 0.48594 0.50308 0.51024 0.51773 0.53567 0.58084 0.58763 0.59444 0.63302 0.63732 0.90293 0.94626 0.95463 0.97251 0.97999 0.98590 1.01140 1.01641 1.02721 1.03280 1.07576 1.07739 1.09550 1.10298 1.10527 1.20029 1.23393 1.26608 1.27191 1.29099 1.30446 1.30757 1.32192 1.34454 1.35811 1.36873 1.40133 1.41276 1.42100 1.45173 1.57714 1.59458 1.60740 1.62394 1.63360 1.65646 1.72511 1.73848 1.77819 1.81170 2.01676 2.02356 2.03164 2.03591 2.04963 2.26538 2.29953 2.30138 2.34798 2.35935 2.55794 2.56778 2.58231 2.59060 2.60446 2.69411 2.70923 2.73671 2.75956 2.76923 3.06776 3.08560 3.09086 3.10151 3.11362 3.12107 3.13227 3.14322 3.15929 3.17937 3.28664 3.30637 3.30948 3.32587 3.33416 3.66432 3.68376 3.70175 3.71347 3.72597 3.88830 3.89378 3.90404 3.90721 3.91511 4.97278 4.98685 4.99218 5.00008 5.01018 5.36974 5.38819 5.39038 5.40989 5.41159 5.65051 5.65611 5.65678 5.66579 5.67484 49.85984 49.86915 49.90405 49.90677 49.92686 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 -0.759566 0.319391 0.433788 0.439364 -0.753932 0.321131 -0.756458 0.437573 0.428249 0.321237 -0.752846 0.317710 -0.751279 0.314835 0.440804 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.006387 -0.004552 0.002352 0.004228 0.004360 -0.00000 7.06698505e-01 2.70945404e-01 6.97290824e-01 5.56053859e+01 9.44767952e-02 5.50063057e+01 4.93359152e-01 -8.52260457e-01 4.85208937e+01 -8.0520 -0.0010 0.0002 0.0005 10.0468 19.1360 32.8138 34.3972 60.8717 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 31.3272 33.8420 60.8528 63.3423 180.2863 213.7270 215.8329 240.4018 247.0517 260.9614 265.0236 269.9257 275.2296 294.5352 415.0890 438.7970 453.9740 491.9119 511.8218 680.3889 721.8645 772.6675 806.7322 872.1324 1605.3055 1614.7428 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0.163330 0.376082 9 0.143586e+01 0.157113 0.361766 10 0.139635e+01 0.144995 0.333863 11 0.138569e+01 0.141666 0.326198 12 0.137331e+01 0.137768 0.317222 13 0.136047e+01 0.133690 0.307833 14 0.131820e+01 0.119983 0.276270 15 0.115596e+01 0.062943 0.144931 16 0.113679e+01 0.055682 0.128212 17 0.112592e+01 0.051506 0.118597 18 0.110269e+01 0.042453 0.097751 19 0.109241e+01 0.038386 0.088388 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.410025e+06 5.612811 12.923974 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7962 0.6887 1.7723 2.6157 -26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236 4.7653 -2.1832 -2.5821 0.7206 -2.2827 -14.5236 20.8276 17.0731 2.0293 20.7939 -3.3779 16.2809 -10.9151 -2.5455 -0.4667 1.8107 -446.4521 -572.9809 -58.9164 -1.9692 -31.8274 22.9223 -77.2791 0.1622 -26.2309 -155.9830 -112.3775 -84.7439 -33.2738 5.3026 -6.1346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3952264 8.894E-10 5.852E-5 0.1205287 0.1333961 -382.2618304 -382.2608862 -382.3136364 -10.4502699,6.4518674,3.9984025,-6.418726,-0.8553435,1.9636699 C01 [X(H10O5)] -0.7957978 0.1199085 -0.6413864 -0.7105261 -0.086069 -0.1436165 -0.0622917 -1.1963103 0.0169454 -0.1206234 0.0279111 -1.0300533 0.314685 -0.0055877 0.08471 -0.0465525 0.3888195 0.008302 0.0481669 -0.0259049 0.3827998 0.4305761 0.1527543 0.1474589 0.17942 0.8572797 0.2668956 0.1618209 0.2930598 0.5594869 0.44281 -0.0219862 0.183496 -0.0315361 0.4590181 -0.2425108 0.1659063 -0.2215949 0.954021 -0.960058 -0.1741479 -0.1419943 -0.1407729 -1.0080583 0.1942046 -0.1228734 0.2155043 -0.9680148 0.3943219 0.0208331 0.0769975 -0.0141903 0.3725943 -0.0241498 0.0446892 -0.0653058 0.3223339 -0.9873305 -0.2120079 0.0515805 -0.2092086 -0.8577445 -0.1615725 0.0399197 -0.1263056 -1.0820641 0.4189004 0.0317178 0.0305899 0.0260166 0.4767381 0.2769155 0.0394043 0.3050654 0.9508647 0.69396 0.3389042 -0.0451001 0.3464361 0.7758047 -0.1168 -0.031096 -0.094422 0.3705973 0.419956 0.0202765 -0.0283648 0.0311593 0.283789 0.0596943 -0.019938 -0.0022978 0.3809954 -0.8354748 -0.1561279 -0.1865334 -0.1567755 -1.0110109 0.0433184 -0.2015609 0.0656755 -1.0964039 0.3691836 0.0612687 0.014061 0.0614401 0.3683055 -0.0228152 0.0502874 -0.0701747 0.3504835 -0.6831018 -0.1067244 -0.0719607 -0.0936956 -1.0611983 0.039425 -0.0980638 0.0525814 -1.1943943 0.3162862 0.0663702 0.0407925 0.0302802 0.3952859 0.0204354 0.0719931 -0.0169757 0.3760382 0.3758121 0.0705264 -0.0121165 0.080271 0.7566876 -0.3582879 -0.0280324 -0.3368161 0.7233097 49.1913884|1.9033657|54.5030888|1.1408638|-0.3708998|55.4381081 -0.000001774 -0.000023915 -0.000046200 -0.000029286 0.000031681 -0.000046484 -0.000035098 -0.000061709 0.000056776 0.000019676 -0.000061099 0.000007856 -0.000049746 0.000031206 -0.000048027 0.000072694 0.000006840 -0.000021689 0.000082991 0.000002107 0.000102554 0.000061643 0.000036458 -0.000066723 -0.000036652 -0.000020218 0.000008482 -0.000066108 -0.000052444 -0.000000489 -0.000021306 0.000076494 0.000046613 0.000015616 0.000011064 -0.000024889 -0.000074537 -0.000139605 -0.000115859 0.000009322 0.000005543 0.000053562 0.000052566 0.000157596 0.000094517 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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; Gaussian 16 22-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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; 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/ CONF30 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 25 203.7035388208 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) -0.0096994074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.986113 1.550551 0.000000 3.175168 3.653919 2.259541 0.000000 4.352754 4.850096 3.631123 1.756366 0.000000 5.138045 5.688367 4.362963 2.284529 0.965029 0.000000 4.333490 5.047783 4.134444 3.586117 2.741721 3.171333 0.000000 3.636829 4.310391 3.623960 3.616155 3.131394 3.764594 0.986238 0.000000 4.192930 4.794197 3.636339 2.241923 0.986039 1.551154 1.757767 2.235567 0.000000 5.113610 5.752087 4.963684 4.351955 3.231456 3.606357 0.965046 1.550804 2.288138 0.000000 2.742833 3.155621 1.757140 0.986100 2.740814 3.232159 4.295112 4.170660 3.156296 5.122875 0.000000 3.186101 3.732589 2.263381 1.549900 3.169573 3.435185 4.561782 4.532951 3.524897 5.450703 0.965074 0.000000 2.741256 3.230265 3.187086 4.188686 4.276555 5.084737 2.746734 1.761912 3.600496 3.175072 4.407722 4.885302 0.000000 3.172219 3.410966 3.620335 4.550993 4.502814 5.375173 3.191952 2.256366 3.897514 3.409964 4.810657 5.425226 0.965121 0.000000 1.756482 2.282827 2.268710 3.632281 4.104853 4.942984 3.159154 2.257027 3.602130 3.771997 3.671270 4.165090 0.986401 1.550096 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:-2.257,-.5206,-.106;-2.8581,-.5432,.6488;-1.8801,.3906,-.1098;-.2009,1.8936,.0551;1.4741,1.6334,.515;2.0519,2.2719,.0795;2.0453,-.8438,-.5116;1.2699,-1.3955,-.2527;1.729,.7561,.144;2.8039,-1.2517,-.0764;-1.1598,1.9928,-.1526;-1.1891,2.3264,-1.0577;-.185,-2.2934,.1734;-.1262,-2.5337,1.1063;-.9407,-1.662,.1166; 2.0503883 2.0340303 1.0742889 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= 7.04D-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 -382.395226441438 -382.395226441 1 3.810709762352e+02 -1.312088902129e+03 3.449215690065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT58.600S Sat Apr 22 04:03:05 2023 -19.12288 -19.12288 -19.12265 -19.12257 -19.12254 -1.02318 -1.01392 -1.01387 -0.99858 -0.99837 -0.53578 -0.53168 -0.52993 -0.52914 -0.52756 -0.42402 -0.42380 -0.39754 -0.39197 -0.37725 -0.32724 -0.32344 -0.32253 -0.32188 -0.31800 0.01175 0.05096 0.05117 0.08675 0.09079 0.10806 0.12702 0.13081 0.13906 0.14416 0.15402 0.16760 0.17423 0.18384 0.18723 0.19105 0.20650 0.22519 0.24075 0.24455 0.25402 0.26073 0.27339 0.28732 0.29457 0.30438 0.33260 0.34030 0.38075 0.41933 0.48594 0.50308 0.51024 0.51773 0.53567 0.58084 0.58763 0.59444 0.63302 0.63732 0.90293 0.94626 0.95463 0.97251 0.97999 0.98590 1.01140 1.01641 1.02721 1.03280 1.07576 1.07739 1.09550 1.10298 1.10527 1.20029 1.23393 1.26608 1.27191 1.29099 1.30446 1.30757 1.32192 1.34454 1.35811 1.36873 1.40133 1.41276 1.42100 1.45173 1.57714 1.59458 1.60740 1.62394 1.63360 1.65646 1.72511 1.73848 1.77819 1.81170 2.01676 2.02356 2.03164 2.03591 2.04963 2.26538 2.29953 2.30138 2.34798 2.35935 2.55794 2.56778 2.58231 2.59060 2.60446 2.69411 2.70923 2.73671 2.75956 2.76923 3.06776 3.08560 3.09086 3.10151 3.11362 3.12107 3.13227 3.14322 3.15929 3.17937 3.28664 3.30637 3.30948 3.32587 3.33416 3.66432 3.68376 3.70175 3.71347 3.72597 3.88830 3.89378 3.90404 3.90721 3.91511 4.97278 4.98685 4.99218 5.00008 5.01018 5.36974 5.38819 5.39038 5.40989 5.41159 5.65051 5.65611 5.65678 5.66579 5.67484 49.85984 49.86915 49.90405 49.90677 49.92686 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 -0.759566 0.319391 0.433788 0.439364 -0.753932 0.321131 -0.756458 0.437573 0.428249 0.321237 -0.752846 0.317710 -0.751279 0.314835 0.440804 -0.00000 1.7962 0.6887 1.7723 2.6157 -26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236 4.7653 -2.1832 -2.5821 0.7206 -2.2827 -14.5236 20.8276 17.0731 2.0293 20.7939 -3.3779 16.2809 -10.9151 -2.5455 -0.4667 1.8107 -446.4521 -572.9809 -58.9164 -1.9692 -31.8274 22.9223 -77.2791 0.1622 -26.2309 -155.9830 -112.3775 -84.7439 -33.2738 5.3026 -6.1346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952264 RMSD=8.861e-10 Dipole=-0.7957977,0.1199084,-0.6413865 Quadrupole=-10.45027,6.4518673,3.9984027,-6.4187265,-0.8553434,1.9636705 PG=C01 [X(H10O5)] 0 0.4939768456 0.1945120404 2.2299252246 0 -0.1292337172 0.4824242862 2.9082765489 0 0.0735191783 -0.5916505634 1.8085208578 0 -0.8518091067 -1.7175782141 0.0817952261 0 -1.2751114639 -1.1324219904 -1.5192136347 0 -1.2044064464 -1.8395804558 -2.1720598537 0 0.6810221456 0.7083357053 -2.0689275703 0 0.7456490932 1.2436997121 -1.2431703326 0 -0.5795493476 -0.4788856835 -1.7669157811 0 0.4117119857 1.331236705 -2.7550617533 0 -0.63773785 -1.9840675744 1.0067544461 0 0.0318137435 -2.6739687859 0.9224599782 0 0.8609017462 2.0991184461 0.2928336998 0 0.1237301917 2.7197670128 0.3460519936 0 0.6932369578 1.4374415307 1.0049150007 Gaussian 16 22-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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; 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/ CONF30 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 25 203.7035388208 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) -0.0096994074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.986113 1.550551 0.000000 3.175168 3.653919 2.259541 0.000000 4.352754 4.850096 3.631123 1.756366 0.000000 5.138045 5.688367 4.362963 2.284529 0.965029 0.000000 4.333490 5.047783 4.134444 3.586117 2.741721 3.171333 0.000000 3.636829 4.310391 3.623960 3.616155 3.131394 3.764594 0.986238 0.000000 4.192930 4.794197 3.636339 2.241923 0.986039 1.551154 1.757767 2.235567 0.000000 5.113610 5.752087 4.963684 4.351955 3.231456 3.606357 0.965046 1.550804 2.288138 0.000000 2.742833 3.155621 1.757140 0.986100 2.740814 3.232159 4.295112 4.170660 3.156296 5.122875 0.000000 3.186101 3.732589 2.263381 1.549900 3.169573 3.435185 4.561782 4.532951 3.524897 5.450703 0.965074 0.000000 2.741256 3.230265 3.187086 4.188686 4.276555 5.084737 2.746734 1.761912 3.600496 3.175072 4.407722 4.885302 0.000000 3.172219 3.410966 3.620335 4.550993 4.502814 5.375173 3.191952 2.256366 3.897514 3.409964 4.810657 5.425226 0.965121 0.000000 1.756482 2.282827 2.268710 3.632281 4.104853 4.942984 3.159154 2.257027 3.602130 3.771997 3.671270 4.165090 0.986401 1.550096 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:-2.257,-.5206,-.106;-2.8581,-.5432,.6488;-1.8801,.3906,-.1098;-.2009,1.8936,.0551;1.4741,1.6334,.515;2.0519,2.2719,.0795;2.0453,-.8438,-.5116;1.2699,-1.3955,-.2527;1.729,.7561,.144;2.8039,-1.2517,-.0764;-1.1598,1.9928,-.1526;-1.1891,2.3264,-1.0577;-.185,-2.2934,.1734;-.1262,-2.5337,1.1063;-.9407,-1.662,.1166; 2.0503883 2.0340303 1.0742889 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= 7.04D-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 -382.395226441438 -382.395226441 1 3.810709762352e+02 -1.312088902129e+03 3.449215690065e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.9735 155.49 0.0278 0.000 25 26 0.67958 -382.102204476 2 Singlet-A 8.0798 153.45 0.0776 0.000 22 26 -0.11931 23 26 0.23117 24 26 0.62477 25 27 0.13555 3 Singlet-A 8.0938 153.18 0.0126 0.000 21 28 -0.10842 22 26 -0.11065 23 26 0.62074 24 26 -0.25109 4 Singlet-A 8.1187 152.71 0.0947 0.000 22 26 0.65881 22 27 -0.10555 23 26 0.14046 25 28 0.11267 5 Singlet-A 8.2366 150.53 0.2075 0.000 21 26 0.67469 23 28 -0.11345 6 Singlet-A 9.1165 136.00 0.0170 0.000 23 26 -0.12053 24 26 -0.12724 24 27 0.22921 25 27 0.48217 25 28 0.33999 7 Singlet-A 9.1237 135.89 0.0064 0.000 21 28 -0.11103 22 26 -0.10027 22 28 0.12282 24 26 0.10187 24 28 -0.10010 25 27 -0.35444 25 28 0.50774 8 Singlet-A 9.1720 135.18 0.0003 0.000 22 28 0.19883 22 30 0.11523 23 27 0.22128 23 28 0.19692 24 27 0.49546 25 26 -0.14204 25 27 -0.17887 9 Singlet-A 9.2117 134.59 0.0153 0.000 20 26 0.18428 21 27 0.13890 21 28 -0.16722 22 26 0.11537 22 27 0.18640 22 28 0.23764 23 27 0.24325 24 27 -0.26671 24 28 0.34470 25 30 -0.12014 10 Singlet-A 9.2205 134.47 0.0448 0.000 21 26 0.18548 22 27 0.23864 23 27 -0.18852 23 28 0.48308 24 27 -0.13417 24 28 -0.20904 11 Singlet-A 9.3266 132.94 0.0309 0.000 21 27 -0.10475 22 27 -0.11169 22 28 0.11213 23 27 0.46143 24 27 -0.12991 24 28 -0.42457 25 27 0.12731 25 28 -0.10032 12 Singlet-A 9.3506 132.59 0.0265 0.000 22 27 0.51236 23 28 -0.35833 24 27 0.12002 24 28 -0.16904 25 28 0.11666 13 Singlet-A 9.3660 132.38 0.0334 0.000 22 27 -0.22926 22 28 0.55068 23 27 -0.28079 23 28 -0.12262 25 27 0.10829 14 Singlet-A 9.3948 131.97 0.0009 0.000 21 28 0.61105 23 27 0.12743 24 27 -0.11590 25 28 0.17961 15 Singlet-A 9.4226 131.58 0.0070 0.000 20 26 0.15613 21 27 0.59089 24 28 -0.26819 25 27 -0.11002 16 Singlet-A 9.6525 128.45 0.0138 0.000 20 26 0.62896 21 27 -0.21744 22 28 -0.11913 17 Singlet-A 9.9709 124.35 0.0694 0.000 19 26 0.64524 20 28 0.17100 18 Singlet-A 10.0779 123.03 0.0704 0.000 18 26 -0.27085 19 26 0.13664 20 27 0.13209 22 29 0.12063 24 27 -0.10661 24 29 0.11108 24 30 -0.14297 25 29 0.46490 25 30 0.23000 19 Singlet-A 10.1405 122.27 0.0190 0.000 18 26 -0.18167 21 27 -0.12709 22 30 -0.12461 23 29 -0.12607 23 30 0.18620 24 29 0.49634 25 30 -0.26149 20 Singlet-A 10.1527 122.12 0.0739 0.000 18 26 0.47194 20 27 -0.11288 22 30 0.15352 23 29 -0.20975 23 30 0.17516 25 29 0.29071 PT1744.800S Sat Apr 22 04:10:50 2023 -19.12288 -19.12288 -19.12265 -19.12257 -19.12254 -1.02318 -1.01392 -1.01387 -0.99858 -0.99837 -0.53578 -0.53168 -0.52993 -0.52914 -0.52756 -0.42402 -0.42380 -0.39754 -0.39197 -0.37725 -0.32724 -0.32344 -0.32253 -0.32188 -0.31800 0.01175 0.05096 0.05117 0.08675 0.09079 0.10806 0.12702 0.13081 0.13906 0.14416 0.15402 0.16760 0.17423 0.18384 0.18723 0.19105 0.20650 0.22519 0.24075 0.24455 0.25402 0.26073 0.27339 0.28732 0.29457 0.30438 0.33260 0.34030 0.38075 0.41933 0.48594 0.50308 0.51024 0.51773 0.53567 0.58084 0.58763 0.59444 0.63302 0.63732 0.90293 0.94626 0.95463 0.97251 0.97999 0.98590 1.01140 1.01641 1.02721 1.03280 1.07576 1.07739 1.09550 1.10298 1.10527 1.20029 1.23393 1.26608 1.27191 1.29099 1.30446 1.30757 1.32192 1.34454 1.35811 1.36873 1.40133 1.41276 1.42100 1.45173 1.57714 1.59458 1.60740 1.62394 1.63360 1.65646 1.72511 1.73848 1.77819 1.81170 2.01676 2.02356 2.03164 2.03591 2.04963 2.26538 2.29953 2.30138 2.34798 2.35935 2.55794 2.56778 2.58231 2.59060 2.60446 2.69411 2.70923 2.73671 2.75956 2.76923 3.06776 3.08560 3.09086 3.10151 3.11362 3.12107 3.13227 3.14322 3.15929 3.17937 3.28664 3.30637 3.30948 3.32587 3.33416 3.66432 3.68376 3.70175 3.71347 3.72597 3.88830 3.89378 3.90404 3.90721 3.91511 4.97278 4.98685 4.99218 5.00008 5.01018 5.36974 5.38819 5.39038 5.40989 5.41159 5.65051 5.65611 5.65678 5.66579 5.67484 49.85984 49.86915 49.90405 49.90677 49.92686 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 -0.759566 0.319391 0.433788 0.439364 -0.753932 0.321131 -0.756458 0.437573 0.428249 0.321237 -0.752846 0.317710 -0.751279 0.314835 0.440804 -0.00000 1.7962 0.6887 1.7723 2.6157 -26.1237 -33.0722 -33.4711 0.7206 -2.2827 -14.5236 4.7653 -2.1832 -2.5821 0.7206 -2.2827 -14.5236 20.8276 17.0731 2.0293 20.7939 -3.3779 16.2809 -10.9151 -2.5455 -0.4667 1.8107 -446.4521 -572.9809 -58.9164 -1.9692 -31.8274 22.9223 -77.2791 0.1622 -26.2309 -155.9830 -112.3775 -84.7439 -33.2738 5.3026 -6.1346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3952264 RMSD=8.861e-10 PG=C01[X(H10O5)] 0 0.4939768456 0.1945120404 2.2299252246 0 -0.1292337172 0.4824242862 2.9082765489 0 0.0735191783 -0.5916505634 1.8085208578 0 -0.8518091067 -1.7175782141 0.0817952261 0 -1.2751114639 -1.1324219904 -1.5192136347 0 -1.2044064464 -1.8395804558 -2.1720598537 0 0.6810221456 0.7083357053 -2.0689275703 0 0.7456490932 1.2436997121 -1.2431703326 0 -0.5795493476 -0.4788856835 -1.7669157811 0 0.4117119857 1.331236705 -2.7550617533 0 -0.63773785 -1.9840675744 1.0067544461 0 0.0318137435 -2.6739687859 0.9224599782 0 0.8609017462 2.0991184461 0.2928336998 0 0.1237301917 2.7197670128 0.3460519936 0 0.6932369578 1.4374415307 1.0049150007 Gaussian 16 22-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:.494,.1945,2.2299;-.1292,.4824,2.9083;.0735,-.5917,1.8085;-.8518,-1.7176,.0818;-1.2751,-1.1324,-1.5192;-1.2044,-1.8396,-2.1721;.681,.7083,-2.0689;.7456,1.2437,-1.2432;-.5795,-.4789,-1.7669;.4117,1.3312,-2.7551;-.6377,-1.9841,1.0068;.0318,-2.674,.9225;.8609,2.0991,.2928;.1237,2.7198,.3461;.6932,1.4374,1.0049; 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/ CONF30 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 25 203.7035388208 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) -0.0096994074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.986113 1.550551 0.000000 3.175168 3.653919 2.259541 0.000000 4.352754 4.850096 3.631123 1.756366 0.000000 5.138045 5.688367 4.362963 2.284529 0.965029 0.000000 4.333490 5.047783 4.134444 3.586117 2.741721 3.171333 0.000000 3.636829 4.310391 3.623960 3.616155 3.131394 3.764594 0.986238 0.000000 4.192930 4.794197 3.636339 2.241923 0.986039 1.551154 1.757767 2.235567 0.000000 5.113610 5.752087 4.963684 4.351955 3.231456 3.606357 0.965046 1.550804 2.288138 0.000000 2.742833 3.155621 1.757140 0.986100 2.740814 3.232159 4.295112 4.170660 3.156296 5.122875 0.000000 3.186101 3.732589 2.263381 1.549900 3.169573 3.435185 4.561782 4.532951 3.524897 5.450703 0.965074 0.000000 2.741256 3.230265 3.187086 4.188686 4.276555 5.084737 2.746734 1.761912 3.600496 3.175072 4.407722 4.885302 0.000000 3.172219 3.410966 3.620335 4.550993 4.502814 5.375173 3.191952 2.256366 3.897514 3.409964 4.810657 5.425226 0.965121 0.000000 1.756482 2.282827 2.268710 3.632281 4.104853 4.942984 3.159154 2.257027 3.602130 3.771997 3.671270 4.165090 0.986401 1.550096 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:-2.257,-.5206,-.106;-2.8581,-.5432,.6488;-1.8801,.3906,-.1098;-.2009,1.8936,.0551;1.4741,1.6334,.515;2.0519,2.2719,.0795;2.0453,-.8438,-.5116;1.2699,-1.3955,-.2527;1.729,.7561,.144;2.8039,-1.2517,-.0764;-1.1598,1.9928,-.1526;-1.1891,2.3264,-1.0577;-.185,-2.2934,.1734;-.1262,-2.5337,1.1063;-.9407,-1.662,.1166; 2.0503883 2.0340303 1.0742889 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= 4.90D-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 -382.399176448845 -382.408784504154 -0.009608055309 -382.408828641465 -0.000044137311 -382.408837703820 -0.000009062354 -382.408842842920 -0.000005139100 -382.408842878093 -0.000000035173 -382.408842878096 -0.000000000003 -382.408842878275 -0.000000000180 -382.408842878282 -0.000000000007 -382.408842878 9 3.810395160809e+02 -1.312154521143e+03 3.450050317384e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT421.800S Sat Apr 22 04:12:53 2023 -19.12266 -19.12265 -19.12244 -19.12237 -19.12234 -1.02220 -1.01291 -1.01286 -0.99750 -0.99730 -0.53467 -0.53057 -0.52881 -0.52808 -0.52649 -0.42414 -0.42390 -0.39783 -0.39221 -0.37766 -0.32751 -0.32363 -0.32279 -0.32221 -0.31830 0.01052 0.04920 0.04958 0.08514 0.08906 0.10658 0.12596 0.12992 0.13813 0.14315 0.15257 0.16633 0.17299 0.18207 0.18474 0.18874 0.20369 0.22261 0.23876 0.24166 0.25145 0.25746 0.26871 0.28477 0.29253 0.29514 0.32232 0.33222 0.36820 0.40682 0.47103 0.48556 0.49163 0.49763 0.50672 0.52785 0.55003 0.55352 0.56556 0.57449 0.59501 0.62439 0.63254 0.64568 0.66012 0.68584 0.70896 0.71501 0.74348 0.77336 0.79835 0.80717 0.81987 0.82436 0.83853 0.84330 0.85310 0.85839 0.87293 0.88864 0.90401 0.92779 0.94833 0.95503 0.96364 0.99666 1.01801 1.02197 1.03032 1.04104 1.04512 1.07152 1.08812 1.09336 1.10601 1.11680 1.12898 1.13184 1.13684 1.16789 1.18604 1.21828 1.23516 1.24533 1.26008 1.27299 1.28050 1.30542 1.33812 1.36268 1.36712 1.40140 1.44524 1.50458 1.50884 1.52258 1.55892 1.56074 1.57920 1.58264 1.59298 1.61515 1.65474 1.66097 1.75210 1.79193 1.84168 1.86908 1.91328 1.94877 2.19037 2.20621 2.22817 2.23464 2.25284 2.66609 2.67407 2.70731 2.74097 2.76414 2.76901 2.79868 2.82315 2.82873 2.87037 3.05999 3.09510 3.10529 3.13135 3.14799 3.15974 3.17574 3.21361 3.24742 3.27685 3.29068 3.30439 3.31908 3.36107 3.38693 3.39231 3.41510 3.44721 3.45510 3.45938 3.49209 3.50707 3.55714 3.57561 3.60871 3.77786 3.80129 3.80516 3.81446 3.85650 3.99634 4.00512 4.01422 4.02992 4.03505 4.11867 4.14291 4.16610 4.20864 4.25274 4.28815 4.30799 4.32018 4.33298 4.36297 4.62472 4.63251 4.64219 4.65387 4.66095 4.81723 4.83557 4.84861 4.85393 4.87061 5.03986 5.04990 5.05779 5.07567 5.09455 5.13202 5.13544 5.14373 5.15107 5.16589 5.26153 5.26841 5.27898 5.28481 5.29667 5.35231 5.36715 5.37243 5.41768 5.42281 5.42540 5.44086 5.44301 5.45074 5.46040 5.57521 5.57745 5.57962 5.58135 5.58769 5.63757 5.67589 5.68686 5.69620 5.70054 5.77621 5.78668 5.78912 5.90179 5.91430 6.90615 6.91848 6.97528 6.97791 6.98990 7.00030 7.00309 7.04346 7.04688 7.09862 14.38183 14.38576 14.38704 14.38970 14.39089 14.39677 14.39848 14.40236 14.40987 14.41250 14.42332 14.43574 14.44603 14.44671 14.45585 14.65837 14.65980 14.66259 14.66748 14.67241 15.06043 15.06140 15.06222 15.06457 15.06593 50.00312 50.00391 50.00475 50.00879 50.01808 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 -0.800755 0.298152 0.499436 0.500366 -0.795913 0.298367 -0.801000 0.502854 0.495933 0.297406 -0.794564 0.296070 -0.793053 0.293668 0.503034 -0.00000 1.7034 0.6551 1.6789 2.4798 -26.0398 -32.7047 -33.1413 0.6871 -2.2123 -13.8781 4.5888 -2.0761 -2.5127 0.6871 -2.2123 -13.8781 20.0218 16.3298 1.9480 20.0880 -3.2494 15.5970 -10.6126 -2.3990 -0.4154 1.6469 -446.4072 -568.8006 -57.8062 -1.8857 -31.5565 22.1025 -74.1902 0.2403 -25.3768 -155.4609 -111.1018 -83.9952 -32.0875 5.6382 -5.9410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088429 RMSD=1.326e-09 Dipole=-0.7543617,0.1127031,-0.6083635 Quadrupole=-10.0145527,6.1635783,3.8509744,-6.1151323,-0.8328226,1.8814141 PG=C01 [X(H10O5)] 0 0.4939768456 0.1945120404 2.2299252246 0 -0.1292337172 0.4824242862 2.9082765489 0 0.0735191783 -0.5916505634 1.8085208578 0 -0.8518091067 -1.7175782141 0.0817952261 0 -1.2751114639 -1.1324219904 -1.5192136347 0 -1.2044064464 -1.8395804558 -2.1720598537 0 0.6810221456 0.7083357053 -2.0689275703 0 0.7456490932 1.2436997121 -1.2431703326 0 -0.5795493476 -0.4788856835 -1.7669157811 0 0.4117119857 1.331236705 -2.7550617533 0 -0.63773785 -1.9840675744 1.0067544461 0 0.0318137435 -2.6739687859 0.9224599782 0 0.8609017462 2.0991184461 0.2928336998 0 0.1237301917 2.7197670128 0.3460519936 0 0.6932369578 1.4374415307 1.0049150007