Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF26 gas EM64L-G16RevC.01 21-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 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:1.8502,-1.175,-.0778;1.7905,-.1938,.031;2.3411,-1.3112,-.8897;-2.866,-.3748,-.8553;-.5833,-2.2317,-.1079;-.6132,-2.802,.6612;1.6259,1.4646,.1614;.6926,1.7266,-.0289;.3332,-1.8598,-.1262;1.8064,1.7659,1.0531;-2.3228,-.2244,-.0799;-1.6941,-.9876,-.0524;-.9412,2.0352,-.2816;-1.4679,1.2003,-.2213;-1.3708,2.6568,.307; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070861/Gau-88823.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070861/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF26/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF26 gas 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 2 4 5 5 5 7 7 8 11 11 13 13 2 3 9 7 11 6 9 12 8 10 13 12 14 14 15 0.989 0.9585 1.6652 1.6716 0.9586 0.9579 0.9892 1.6689 0.9878 0.9585 1.6818 0.9891 1.6676 0.9889 0.9578 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 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 9 12 12 8 10 10 12 14 14 14 15 15 105.3701 110.8675 112.5507 105.524 113.3507 109.6912 109.9493 111.4641 105.8937 105.1625 110.8525 109.6096 110.691 117.5509 105.7552 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 1 5 11 1 7 1 5 11 2 8 9 12 14 2 8 9 12 14 7 13 5 11 13 7 13 5 11 13 4 5 13 7 1 4 5 13 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5102 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 175.1008 177.9039 177.9115 178.6823 181.3959 177.4993 182.819 176.3836 181.33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 9 9 6 6 9 9 2 2 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 6 12 6 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 -117.0279 4.2642 125.0589 -113.649 107.4348 -135.5348 -13.6893 103.3411 -119.6864 122.4303 122.2808 4.3975 14.7781 135.1093 -104.1237 16.2075 -126.3738 105.8762 -10.629 -138.379 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 260 175 207.5018700543 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= 7.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00108 0.00241 0.00368 0.00527 0.01128 0.01271 0.01494 0.01835 0.01966 0.02089 0.02312 0.02451 0.02794 0.03088 0.03364 0.05518 0.06379 0.07561 0.07868 0.08012 0.09129 0.09359 0.09693 0.10421 0.11517 0.11993 0.15630 0.16057 0.48038 0.48526 0.49553 0.49956 0.50607 0.55767 0.55877 0.55927 0.56030 0.57418 -2.32460062e-08 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 1.86405 1.81662 3.24806 3.25174 1.81678 1.81629 1.86469 3.25034 1.86215 1.81599 3.28409 1.86442 3.25266 1.86450 1.81561 1.85136 1.95532 2.07745 1.85452 2.10569 1.94959 1.96990 2.08368 1.85696 1.84782 2.06696 1.95197 1.96641 2.18383 1.85447 3.06889 3.02595 3.05821 3.06306 3.07669 3.14417 3.16594 3.15777 3.09365 3.16203 -2.01137 0.29604 2.11292 -1.86285 2.05339 -2.03828 -0.22067 1.97085 -2.10426 1.93366 1.98889 -0.25638 0.06203 2.34171 -2.24080 0.03888 -2.01583 1.83082 0.13045 -2.30608 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00005 -0.00005 -0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00006 0.00000 -0.00003 -0.00000 -0.00000 0.00002 0.00000 0.00016 0.00001 -0.00002 0.00004 -0.00011 -0.00022 -0.00001 -0.00001 -0.00002 -0.00010 0.00012 0.00001 0.00001 0.00017 -0.00024 -0.00001 -0.00012 0.00020 -0.00009 -0.00008 0.00017 0.00005 -0.00027 0.00012 0.00007 -0.00009 -0.00013 -0.00014 -0.00046 -0.00045 -0.00076 -0.00007 0.00003 -0.00007 0.00004 0.00078 0.00093 0.00126 0.00141 -0.00036 -0.00065 -0.00050 -0.00079 0.00001 0.00001 -0.00008 -0.00006 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00001 -0.00003 -0.00006 0.00012 -0.00004 -0.00014 0.00005 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00005 -0.00032 -0.00002 0.00005 0.00001 0.00001 0.00004 -0.00015 -0.00012 -0.00012 -0.00008 -0.00007 0.00014 0.00001 -0.00014 0.00004 -0.00011 -0.00012 -0.00008 -0.00025 -0.00021 0.00022 0.00015 0.00032 0.00026 0.00020 -0.00018 0.00020 -0.00017 -0.00027 0.00025 -0.00016 0.00035 0.00002 0.00000 -0.00013 -0.00011 -0.00000 -0.00000 0.00001 -0.00008 0.00001 0.00000 -0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00028 -0.00003 -0.00016 0.00009 -0.00008 -0.00022 0.00003 0.00003 -0.00001 -0.00006 0.00017 -0.00031 -0.00000 0.00022 -0.00022 -0.00000 -0.00009 0.00005 -0.00021 -0.00020 0.00009 -0.00002 -0.00013 0.00012 -0.00007 -0.00005 -0.00024 -0.00026 -0.00054 -0.00069 -0.00098 0.00014 0.00019 0.00025 0.00030 0.00098 0.00075 0.00146 0.00124 -0.00063 -0.00040 -0.00066 -0.00044 1.86407 1.81662 3.24793 3.25163 1.81677 1.81629 1.86469 3.25027 1.86216 1.81599 3.28401 1.86443 3.25268 1.86449 1.81562 1.85135 1.95526 2.07773 1.85449 2.10553 1.94969 1.96982 2.08346 1.85699 1.84785 2.06696 1.95191 1.96659 2.18352 1.85447 3.06912 3.02573 3.05821 3.06297 3.07674 3.14396 3.16574 3.15786 3.09363 3.16190 -2.01125 0.29598 2.11287 -1.86309 2.05313 -2.03882 -0.22136 1.96987 -2.10412 1.93384 1.98915 -0.25608 0.06301 2.34246 -2.23934 0.04011 -2.01645 1.83042 0.12979 -2.30652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001695 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.008385e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 9 7 11 6 9 12 8 10 13 12 14 14 15 0.9864 0.9613 1.7188 1.7207 0.9614 0.9611 0.9867 1.72 0.9854 0.961 1.7379 0.9866 1.7212 0.9867 0.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 9 12 12 8 10 10 12 14 14 14 15 15 106.0752 112.0317 119.0289 106.256 120.6474 111.7035 112.8669 119.386 106.3958 105.8724 118.4283 111.8395 112.6673 125.1241 106.2534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 7 1 5 11 1 7 1 5 2 8 9 12 14 2 8 9 12 7 13 5 11 13 7 13 5 11 4 5 13 7 1 4 5 13 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.8346 -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 = 0.0 173.3743 175.2224 175.5002 176.2813 180.1478 181.3947 180.9269 177.2531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 9 9 6 6 9 9 2 2 10 10 4 4 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 6 12 6 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 -115.2432 16.9621 121.0612 -106.7335 117.6504 -116.7847 -12.6434 112.9215 -120.5653 110.7903 113.9551 -14.6893 3.5541 134.1701 -128.3885 2.2275 -115.4983 104.8985 7.4744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0099624701 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:1.8502,-1.175,-.0778;1.7905,-.1938,.031;2.3411,-1.3112,-.8897;-2.866,-.3748,-.8553;-.5833,-2.2318,-.1079;-.6132,-2.802,.6612;1.6259,1.4645,.1614;.6926,1.7266,-.0289;.3332,-1.8598,-.1262;1.8065,1.7659,1.0531;-2.3228,-.2244,-.0799;-1.6941,-.9876,-.0525;-.9412,2.0352,-.2816;-1.4679,1.2003,-.2212;-1.3708,2.6569,.307; 0.000000 0.989027 0.000000 0.958494 1.549004 0.000000 4.846417 4.743605 5.290710 0.000000 2.653196 3.131682 3.163913 3.036085 0.000000 3.043300 3.602475 3.654525 3.642295 0.957914 0.000000 2.659854 1.671597 3.053049 4.959226 4.314552 4.844249 0.000000 3.124335 2.212852 3.561773 4.214603 4.159616 4.763345 0.987794 0.000000 1.665160 2.219054 2.217123 3.601603 0.989197 1.550267 3.578418 3.605646 0.000000 3.151171 2.210301 3.678187 5.482426 4.799999 5.184033 0.958469 1.553368 4.087437 0.000000 4.279960 4.114982 4.856839 0.958630 2.656357 3.180565 4.301526 3.591960 3.119441 4.721900 0.000000 3.549380 3.574880 4.133813 1.547063 1.668858 2.229337 4.132889 3.614363 2.208188 4.588888 0.989142 0.000000 4.258935 3.539502 4.726617 3.137259 4.285425 4.939102 2.666707 1.681775 4.101075 3.066480 2.656237 3.123514 0.000000 4.083193 3.553070 4.611125 2.199556 3.546063 4.186638 3.128460 2.231967 3.552059 3.558799 1.667623 2.206026 0.988945 0.000000 5.020563 4.265705 5.563744 3.574596 4.968976 5.522554 3.228407 2.288230 4.846771 3.383105 3.059070 3.676335 0.957840 1.552379 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:-.4055,-2.2085,-.0949;.4967,-1.8142,-.0008;-.3907,-2.6804,-.929;-1.3265,2.5187,-.6364;-2.2441,-.2993,.0228;-2.7615,-.5039,.8025;1.9973,-1.0857,.1081;1.9109,-.1125,-.0373;-1.5771,-1.0261,-.0506;2.374,-1.1879,.9835;-.969,2.0295,.1064;-1.4638,1.173,.1144;1.6218,1.5353,-.2088;.6585,1.7337,-.1056;2.0753,2.1294,.3903; 2.1533866 2.1305947 1.0907635 -19.12560 -19.12490 -19.12483 -19.12453 -19.12425 -1.03218 -1.02137 -1.02076 -1.00255 -1.00198 -0.54598 -0.54150 -0.53940 -0.53826 -0.53748 -0.43818 -0.43431 -0.39312 -0.39078 -0.36375 -0.32773 -0.32431 -0.32304 -0.32293 -0.31772 0.00298 0.03555 0.03823 0.06640 0.06881 0.11102 0.12173 0.12850 0.13086 0.14344 0.15116 0.16434 0.17294 0.18503 0.20027 0.20330 0.20811 0.22438 0.23655 0.24888 0.25542 0.27736 0.28020 0.30021 0.30230 0.30835 0.32625 0.33464 0.36122 0.38207 0.47433 0.48568 0.49022 0.51156 0.52117 0.57548 0.57913 0.58466 0.63380 0.63956 0.87754 0.92701 0.93583 0.95730 0.96194 0.97792 1.02420 1.02650 1.02886 1.03404 1.07758 1.08640 1.09701 1.09832 1.11717 1.22764 1.23505 1.25388 1.27710 1.29444 1.30005 1.31227 1.32308 1.36704 1.38121 1.38887 1.39624 1.40314 1.43880 1.45811 1.56492 1.58988 1.60647 1.62250 1.62907 1.70421 1.75658 1.77080 1.78314 1.80470 2.01284 2.02086 2.02435 2.03018 2.04163 2.28413 2.31453 2.31970 2.33882 2.34692 2.50445 2.54329 2.55365 2.57547 2.59109 2.68513 2.69231 2.72871 2.75683 2.76504 3.09585 3.09984 3.11076 3.11636 3.12297 3.13550 3.14218 3.18451 3.19381 3.20791 3.29982 3.30407 3.31680 3.32445 3.33742 3.62168 3.66781 3.70639 3.73804 3.76241 3.88964 3.89744 3.90380 3.91517 3.92794 4.95982 4.97334 4.98041 4.98943 5.00161 5.35726 5.36099 5.40499 5.40785 5.43157 5.66732 5.67235 5.67671 5.68146 5.68488 49.86157 49.86387 49.91758 49.91999 49.93606 1-A. -0.0114 0.4449 1.1222 1.2073 -31.4584 -30.8518 -30.8842 1.5141 4.6928 0.3975 -0.3936 0.2130 0.1806 1.5141 4.6928 0.3975 -1.5710 9.6955 1.4425 1.6571 6.5068 25.4222 -0.5070 -5.9350 -14.4657 6.1217 -529.2337 -514.3220 -38.7508 20.2775 3.9561 7.8016 16.5539 5.8905 0.8914 -164.8672 -84.1653 -85.3174 -13.1326 37.2671 -4.1308 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; 0.000000 0.986414 0.000000 0.961315 1.556368 0.000000 4.868649 4.799566 5.323600 0.000000 2.703288 3.182356 3.291852 3.110971 0.000000 3.129586 3.678978 3.793180 3.796339 0.961139 0.000000 2.705499 1.720744 3.124138 5.032743 4.370140 4.914627 0.000000 3.198966 2.291247 3.695720 4.338427 4.242314 4.843097 0.985408 0.000000 1.718799 2.280191 2.341359 3.652921 0.986750 1.558343 3.659094 3.716939 0.000000 3.298284 2.346755 3.778722 5.758576 5.011602 5.429189 0.960980 1.558560 4.307405 0.000000 4.346581 4.206323 4.936395 0.961397 2.703971 3.317877 4.384940 3.688332 3.178370 5.028572 0.000000 3.641454 3.684471 4.254682 1.554515 1.720008 2.359582 4.230676 3.723862 2.277582 4.894689 0.986611 0.000000 4.362013 3.651204 4.910102 3.286239 4.369072 5.010162 2.718886 1.737866 4.220189 3.172320 2.706435 3.187842 0.000000 4.197663 3.677027 4.782018 2.337196 3.649925 4.305270 3.197197 2.305483 3.684025 3.762181 1.721234 2.280247 0.986651 0.000000 5.175711 4.446847 5.786370 3.737975 5.035851 5.579970 3.384911 2.421695 4.971127 3.620923 3.135012 3.741968 0.960780 1.557953 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:.6071,2.2019,-.166;-.3295,1.9052,-.0774;.6476,2.7168,-.9768;1.1778,-2.5796,-.8841;2.2881,.1167,.2001;2.799,.2934,.9948;-1.9241,1.2715,.0517;-1.9475,.2866,.0322;1.717,.9086,.0572;-2.4807,1.5416,.7871;.828,-2.1386,-.1047;1.3991,-1.3466,.0364;-1.7865,-1.4425,-.0359;-.8451,-1.7355,-.0729;-2.2387,-2.0629,.5416; 2.0600335 2.0501778 1.0488144 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= 9.22D-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 -4.50309179e-03 1.75031179e-01 4.41520028e-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 -0.001170322 -0.001037235 0.000891656 0.000820165 0.001166660 -0.000392495 0.002966512 -0.000894076 -0.002481879 -0.002977112 -0.001012696 -0.002336655 -0.001741851 0.001233428 -0.001435764 -0.000034179 -0.003385439 0.002692046 0.001521449 -0.001677785 -0.001392203 -0.000883311 0.001233986 0.000104080 0.001463275 -0.000460728 0.000511366 0.001105811 0.002050317 0.002672164 0.000322863 0.001725879 0.001088583 0.000048166 -0.001570311 -0.000394631 0.002041232 0.000171097 -0.001708102 -0.001411999 -0.000492410 0.000664945 -0.002070699 0.002949312 0.001516888 0.003385439 0.001622052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366843624703 -382.366847801319 -0.000004176616 -382.366847830158 -0.000000028839 -382.366847844914 -0.000000014756 -382.366847848560 -0.000000003646 -382.366847848577 -0.000000000017 -382.366847848589 -0.000000000012 -382.366847849 7 3.811495099113e+02 -1.312566282387e+03 3.451696397707e+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) PT4578.300S Fri Apr 21 23:27:12 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 -0.704678 0.441076 0.265551 0.261511 -0.696458 0.264219 -0.703466 0.449520 0.433363 0.259663 -0.685651 0.426028 -0.706465 0.429726 0.266060 -0.00000 -19.12473 -19.12354 -19.12323 -19.12297 -19.12240 -1.02563 -1.01663 -1.01580 -1.00094 -0.99997 -0.54498 -0.54002 -0.53800 -0.53414 -0.53260 -0.43301 -0.43029 -0.38866 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32026 -0.31511 0.00577 0.03653 0.03849 0.06570 0.06738 0.11451 0.12281 0.12706 0.12925 0.14402 0.14967 0.16049 0.17322 0.18706 0.20378 0.20591 0.21201 0.22820 0.23621 0.24390 0.24953 0.27617 0.28233 0.29025 0.29516 0.29894 0.30923 0.33122 0.34982 0.37110 0.48626 0.48943 0.49536 0.50911 0.51202 0.56617 0.59181 0.59500 0.62651 0.63240 0.89006 0.93775 0.94682 0.95733 0.97106 0.98637 1.02608 1.02944 1.03234 1.03751 1.07332 1.07701 1.07751 1.08365 1.11739 1.23758 1.25974 1.26921 1.28787 1.29384 1.29709 1.30119 1.32599 1.35632 1.35964 1.36706 1.39358 1.41441 1.42567 1.45413 1.54176 1.58426 1.59836 1.61276 1.61931 1.70232 1.74854 1.76194 1.77819 1.80651 2.01739 2.02388 2.02692 2.02765 2.03301 2.30676 2.30902 2.31524 2.31655 2.32670 2.46063 2.49022 2.49360 2.50147 2.50754 2.67774 2.68341 2.70005 2.73360 2.73806 3.10277 3.10878 3.11239 3.11662 3.12219 3.13672 3.14024 3.17810 3.18464 3.20335 3.29681 3.30655 3.31246 3.31416 3.32166 3.65140 3.68833 3.70622 3.72544 3.74767 3.88264 3.88860 3.89481 3.90736 3.91148 4.95040 4.97095 4.97538 4.97767 4.98755 5.37711 5.38174 5.38809 5.39321 5.40487 5.65034 5.65643 5.65975 5.67029 5.67575 49.85580 49.85918 49.90845 49.91063 49.92343 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 -0.699857 0.432278 0.268236 0.266200 -0.701425 0.268921 -0.700775 0.436288 0.431706 0.267171 -0.694061 0.428854 -0.704638 0.430570 0.270532 0.00000 -8.63620826e-02 -4.58226760e-02 3.71293721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2195 -0.1165 0.9437 0.9759 -29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175 0.2087 0.0391 -0.2478 0.7017 -4.7604 -0.0175 -6.0884 -4.2897 0.2935 -5.1706 -2.1766 26.4723 4.5328 2.5898 -14.5115 3.1761 -527.4741 -533.6099 -39.7530 6.6942 -6.5492 8.4242 -10.6626 -2.7872 -0.1728 -162.1357 -83.2458 -80.9368 10.3651 -44.3716 -2.2594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668478 3.289E-9 8.338E-6 -0.3437327,0.2230449,0.1206878,-0.6311785,0.9267367,3.3881734 C01 [X(H10O5)] -0.0415863 0.0848101 0.3721491 -0.000008548 -0.000021688 -0.000009910 -0.000009767 0.000011151 -0.000004940 0.000010726 0.000007353 0.000006235 -0.000002120 -0.000003381 0.000004553 -0.000001831 0.000007165 -0.000007659 -0.000002440 0.000002342 0.000001446 0.000002043 -0.000007685 0.000009910 -0.000001104 0.000010971 0.000000717 0.000008219 0.000004264 0.000010406 0.000001877 0.000000226 -0.000002210 0.000002026 0.000003533 -0.000010232 -0.000003411 -0.000004260 0.000003323 -0.000008836 -0.000022129 -0.000017634 0.000001871 0.000008407 0.000007458 0.000011294 0.000003730 0.000008538 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF26 gas 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; Optimization 5H2O-solo/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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/gas/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 7 7 8 11 11 13 13 2 3 9 7 11 6 9 12 8 10 13 12 14 14 15 0.9864 0.9613 1.7188 1.7207 0.9614 0.9611 0.9867 1.72 0.9854 0.961 1.7379 0.9866 1.7212 0.9867 0.9608 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 6 6 9 2 2 8 4 4 12 8 8 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 9 9 9 12 12 8 10 10 12 14 14 14 15 15 106.0752 112.0317 119.0289 106.256 120.6474 111.7035 112.8669 119.386 106.3958 105.8724 118.4283 111.8395 112.6673 125.1241 106.2534 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 1 5 11 1 7 1 5 11 2 8 9 12 14 2 8 9 12 14 7 13 5 11 13 7 13 5 11 13 4 5 13 7 1 4 5 13 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.8346 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 173.3743 175.2224 175.5002 176.2813 180.1478 181.3947 180.9269 177.2531 181.1711 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 9 9 6 6 9 9 2 2 10 10 4 4 12 12 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 11 11 11 11 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 6 12 6 12 8 10 8 10 4 14 4 14 14 15 14 15 8 15 8 15 -115.2432 16.9621 121.0612 -106.7335 117.6504 -116.7847 -12.6434 112.9215 -120.5653 110.7903 113.9551 -14.6893 3.5541 134.1701 -128.3885 2.2275 -115.4983 104.8985 7.4744 -132.1287 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. 0.00012 0.00061 0.00120 0.00166 0.00260 0.00320 0.00419 0.00777 0.00837 0.01030 0.01212 0.01466 0.01586 0.01687 0.01774 0.02021 0.02109 0.02211 0.02362 0.02374 0.02392 0.02534 0.02652 0.02708 0.06914 0.07187 0.07223 0.07345 0.07872 0.43985 0.44120 0.45156 0.45828 0.46166 0.54206 0.54245 0.54303 0.54340 0.54426 Angle between quadratic step and forces= 53.88 degrees. 1 2 0.00093690 0.00000092 0.00000095 0.00000033 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 1.86405 1.81662 3.24806 3.25174 1.81678 1.81629 1.86469 3.25034 1.86215 1.81599 3.28409 1.86442 3.25266 1.86450 1.81561 1.85136 1.95532 2.07745 1.85452 2.10569 1.94959 1.96990 2.08368 1.85696 1.84782 2.06696 1.95197 1.96641 2.18383 1.85447 3.06889 3.02595 3.05821 3.06306 3.07669 3.14417 3.16594 3.15777 3.09365 3.16203 -2.01137 0.29604 2.11292 -1.86285 2.05339 -2.03828 -0.22067 1.97085 -2.10426 1.93366 1.98889 -0.25638 0.06203 2.34171 -2.24080 0.03888 -2.01583 1.83082 0.13045 -2.30608 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00036 -0.00037 -0.00001 0.00000 0.00002 -0.00029 0.00004 -0.00001 -0.00019 0.00002 -0.00007 -0.00001 0.00002 0.00003 -0.00035 0.00155 -0.00004 -0.00057 0.00055 -0.00001 0.00034 0.00011 0.00007 0.00067 -0.00023 0.00027 -0.00198 -0.00005 0.00024 -0.00004 -0.00011 -0.00005 -0.00013 -0.00017 -0.00021 0.00038 0.00033 0.00010 0.00030 -0.00022 -0.00078 -0.00130 0.00144 0.00186 -0.00049 -0.00007 0.00134 0.00047 0.00144 0.00057 0.00105 -0.00103 0.00061 -0.00148 -0.00179 0.00094 -0.00134 0.00139 0.00004 -0.00001 -0.00036 -0.00037 -0.00001 0.00000 0.00002 -0.00029 0.00004 -0.00001 -0.00019 0.00002 -0.00007 -0.00001 0.00002 0.00003 -0.00035 0.00155 -0.00004 -0.00057 0.00055 -0.00001 0.00034 0.00011 0.00007 0.00067 -0.00023 0.00027 -0.00198 -0.00005 0.00024 -0.00004 -0.00011 -0.00005 -0.00013 -0.00017 -0.00021 0.00038 0.00033 0.00010 0.00030 -0.00022 -0.00078 -0.00130 0.00144 0.00186 -0.00049 -0.00006 0.00134 0.00047 0.00144 0.00057 0.00105 -0.00103 0.00061 -0.00148 -0.00179 0.00094 -0.00134 0.00139 1.86409 1.81661 3.24770 3.25137 1.81677 1.81629 1.86470 3.25006 1.86220 1.81598 3.28390 1.86445 3.25259 1.86449 1.81563 1.85139 1.95497 2.07899 1.85447 2.10512 1.95015 1.96989 2.08402 1.85706 1.84789 2.06763 1.95174 1.96669 2.18184 1.85442 3.06914 3.02591 3.05809 3.06300 3.07656 3.14400 3.16573 3.15815 3.09398 3.16213 -2.01107 0.29582 2.11213 -1.86416 2.05482 -2.03641 -0.22116 1.97079 -2.10292 1.93413 1.99034 -0.25580 0.06308 2.34068 -2.24020 0.03740 -2.01761 1.83176 0.12911 -2.30470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.003336 0.000937 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.637953e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8897794644 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) -0.0094946077 0.000000 0.986414 0.000000 0.961315 1.556368 0.000000 4.868649 4.799566 5.323600 0.000000 2.703288 3.182356 3.291852 3.110971 0.000000 3.129586 3.678978 3.793180 3.796339 0.961139 0.000000 2.705499 1.720744 3.124138 5.032743 4.370140 4.914627 0.000000 3.198966 2.291247 3.695720 4.338427 4.242314 4.843097 0.985408 0.000000 1.718799 2.280191 2.341359 3.652921 0.986750 1.558343 3.659094 3.716939 0.000000 3.298284 2.346755 3.778722 5.758576 5.011602 5.429189 0.960980 1.558560 4.307405 0.000000 4.346581 4.206323 4.936395 0.961397 2.703971 3.317877 4.384940 3.688332 3.178370 5.028572 0.000000 3.641454 3.684471 4.254682 1.554515 1.720008 2.359582 4.230676 3.723862 2.277582 4.894689 0.986611 0.000000 4.362013 3.651204 4.910102 3.286239 4.369072 5.010162 2.718886 1.737866 4.220189 3.172320 2.706435 3.187842 0.000000 4.197663 3.677027 4.782018 2.337196 3.649925 4.305270 3.197197 2.305483 3.684025 3.762181 1.721234 2.280247 0.986651 0.000000 5.175711 4.446847 5.786370 3.737975 5.035851 5.579970 3.384911 2.421695 4.971127 3.620923 3.135012 3.741968 0.960780 1.557953 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:.6071,2.2019,-.166;-.3295,1.9052,-.0774;.6476,2.7168,-.9768;1.1778,-2.5796,-.8841;2.2881,.1167,.2001;2.799,.2934,.9948;-1.9241,1.2715,.0517;-1.9475,.2866,.0322;1.717,.9086,.0572;-2.4807,1.5416,.7871;.828,-2.1386,-.1047;1.3991,-1.3466,.0364;-1.7865,-1.4425,-.0359;-.8451,-1.7355,-.0729;-2.2387,-2.0629,.5416; 2.0600335 2.0501778 1.0488144 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= 9.22D-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 -382.366847848599 -382.366847849 1 3.811495138579e+02 -1.312566285532e+03 3.451696389692e+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 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= 2.14D+01 1.09D+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= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.27D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.76D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.33D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.09D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.124 0.046 46.825 -0.635 0.104 37.302 51.483 0.168 51.257 -1.307 -0.015 46.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1663.900S Fri Apr 21 23:34:26 2023 -19.12473 -19.12354 -19.12323 -19.12298 -19.12240 -1.02563 -1.01663 -1.01580 -1.00094 -0.99997 -0.54498 -0.54002 -0.53800 -0.53414 -0.53260 -0.43301 -0.43029 -0.38866 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32026 -0.31511 0.00577 0.03653 0.03849 0.06570 0.06738 0.11451 0.12281 0.12706 0.12925 0.14402 0.14967 0.16049 0.17322 0.18706 0.20378 0.20591 0.21201 0.22820 0.23621 0.24390 0.24953 0.27617 0.28233 0.29025 0.29516 0.29894 0.30923 0.33122 0.34982 0.37110 0.48626 0.48943 0.49536 0.50911 0.51202 0.56617 0.59181 0.59500 0.62651 0.63240 0.89006 0.93775 0.94682 0.95733 0.97106 0.98637 1.02608 1.02944 1.03234 1.03751 1.07332 1.07701 1.07751 1.08365 1.11739 1.23758 1.25974 1.26921 1.28787 1.29384 1.29709 1.30119 1.32599 1.35632 1.35964 1.36706 1.39358 1.41441 1.42567 1.45413 1.54176 1.58426 1.59836 1.61276 1.61931 1.70232 1.74854 1.76194 1.77819 1.80651 2.01739 2.02388 2.02692 2.02765 2.03301 2.30676 2.30902 2.31524 2.31655 2.32670 2.46063 2.49022 2.49360 2.50147 2.50754 2.67774 2.68341 2.70005 2.73360 2.73806 3.10277 3.10878 3.11239 3.11662 3.12219 3.13672 3.14024 3.17810 3.18464 3.20335 3.29681 3.30655 3.31246 3.31416 3.32166 3.65140 3.68833 3.70622 3.72544 3.74767 3.88264 3.88860 3.89481 3.90736 3.91148 4.95040 4.97095 4.97538 4.97767 4.98755 5.37711 5.38174 5.38809 5.39321 5.40487 5.65034 5.65643 5.65975 5.67029 5.67575 49.85580 49.85918 49.90845 49.91063 49.92343 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 -0.699858 0.432279 0.268236 0.266200 -0.701425 0.268921 -0.700775 0.436288 0.431706 0.267171 -0.694061 0.428854 -0.704638 0.430570 0.270533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000657 -0.000797 0.002684 0.000992 -0.003536 -0.00000 -8.63621005e-02 -4.58227910e-02 3.71293763e-01 4.71241541e+01 4.57507287e-02 4.68246154e+01 -6.35437525e-01 1.03930942e-01 3.73023541e+01 -0.0010 0.0007 0.0011 2.1062 4.3929 5.0988 26.1388 47.0799 70.9580 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 26.1243 47.0788 70.9578 75.4554 184.5025 188.4269 202.4895 234.6780 246.4056 249.6825 275.3223 309.1153 313.2619 315.1851 429.4593 446.2435 473.3313 487.8548 557.6533 747.3586 835.4147 895.6904 920.1346 1027.1701 1641.4162 1651.9383 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0.168919 0.388951 9 0.143782e+01 0.157705 0.363128 10 0.142801e+01 0.154732 0.356283 11 0.136025e+01 0.133620 0.307671 12 0.129031e+01 0.110694 0.254882 13 0.128293e+01 0.108203 0.249147 14 0.127959e+01 0.107069 0.246536 15 0.114401e+01 0.058428 0.134536 16 0.113133e+01 0.053590 0.123395 17 0.111341e+01 0.046656 0.107430 18 0.110493e+01 0.043335 0.099783 19 0.107274e+01 0.030495 0.070218 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412369e+06 5.615286 12.929673 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2195 -0.1165 0.9437 0.9759 -29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175 0.2087 0.0391 -0.2478 0.7017 -4.7604 -0.0175 -6.0884 -4.2897 0.2935 -5.1706 -2.1766 26.4723 4.5328 2.5898 -14.5115 3.1761 -527.4741 -533.6098 -39.7530 6.6942 -6.5492 8.4242 -10.6626 -2.7872 -0.1728 -162.1357 -83.2458 -80.9368 10.3651 -44.3716 -2.2594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668478 1.426E-9 8.335E-6 0.1238017 0.1363354 -382.2305124 -382.2295683 -382.2814825 -0.3437327,0.2230445,0.1206882,-0.6311786,0.9267369,3.3881741 C01 [X(H10O5)] -0.0415864 0.0848102 0.3721492 -0.8463455 -0.0366118 -0.0573847 -0.0051951 -0.9580297 -0.0990911 -0.0789754 -0.071584 -0.5007259 0.290904 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-0.1503151 0.278915 -0.829182 -0.1161029 -0.152165 -0.0743824 -0.9006549 -0.0082275 -0.1586905 0.025934 -0.5697958 0.3856717 0.281971 0.0753213 0.2864652 0.8346858 0.0831129 0.0909306 0.0826517 0.2885136 0.2067424 0.0376185 0.067268 -0.0144728 0.3065512 -0.0297679 0.0584574 -0.0585432 0.2789841 46.7610625|-0.0170868|47.0836623|0.8121169|0.8668722|37.4063988 -0.000008557 -0.000021683 -0.000009889 -0.000009770 0.000011153 -0.000004939 0.000010736 0.000007350 0.000006214 -0.000002125 -0.000003380 0.000004543 -0.000001825 0.000007177 -0.000007673 -0.000002439 0.000002335 0.000001459 0.000002037 -0.000007691 0.000009902 -0.000001105 0.000010969 0.000000717 0.000008213 0.000004263 0.000010404 0.000001880 0.000000232 -0.000002202 0.000002025 0.000003546 -0.000010221 -0.000003400 -0.000004268 0.000003326 -0.000008811 -0.000022109 -0.000017649 0.000001852 0.000008364 0.000007454 0.000011289 0.000003744 0.000008552 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; Gaussian 16 21-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 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.8897794644 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) -0.0094946077 0.000000 0.986414 0.000000 0.961315 1.556368 0.000000 4.868649 4.799566 5.323600 0.000000 2.703288 3.182356 3.291852 3.110971 0.000000 3.129586 3.678978 3.793180 3.796339 0.961139 0.000000 2.705499 1.720744 3.124138 5.032743 4.370140 4.914627 0.000000 3.198966 2.291247 3.695720 4.338427 4.242314 4.843097 0.985408 0.000000 1.718799 2.280191 2.341359 3.652921 0.986750 1.558343 3.659094 3.716939 0.000000 3.298284 2.346755 3.778722 5.758576 5.011602 5.429189 0.960980 1.558560 4.307405 0.000000 4.346581 4.206323 4.936395 0.961397 2.703971 3.317877 4.384940 3.688332 3.178370 5.028572 0.000000 3.641454 3.684471 4.254682 1.554515 1.720008 2.359582 4.230676 3.723862 2.277582 4.894689 0.986611 0.000000 4.362013 3.651204 4.910102 3.286239 4.369072 5.010162 2.718886 1.737866 4.220189 3.172320 2.706435 3.187842 0.000000 4.197663 3.677027 4.782018 2.337196 3.649925 4.305270 3.197197 2.305483 3.684025 3.762181 1.721234 2.280247 0.986651 0.000000 5.175711 4.446847 5.786370 3.737975 5.035851 5.579970 3.384911 2.421695 4.971127 3.620923 3.135012 3.741968 0.960780 1.557953 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:.6071,2.2019,-.166;-.3295,1.9052,-.0774;.6476,2.7168,-.9768;1.1778,-2.5796,-.8841;2.2881,.1167,.2001;2.799,.2934,.9948;-1.9241,1.2715,.0517;-1.9475,.2866,.0322;1.717,.9086,.0572;-2.4807,1.5416,.7871;.828,-2.1386,-.1047;1.3991,-1.3466,.0364;-1.7865,-1.4425,-.0359;-.8451,-1.7355,-.0729;-2.2387,-2.0629,.5416; 2.0600335 2.0501778 1.0488144 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= 9.22D-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 -382.366847848592 -382.366847849 1 3.811495079447e+02 -1.312566283609e+03 3.451696429594e+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. PT41S Fri Apr 21 23:34:38 2023 -19.12473 -19.12354 -19.12323 -19.12297 -19.12240 -1.02563 -1.01663 -1.01580 -1.00094 -0.99997 -0.54498 -0.54002 -0.53800 -0.53414 -0.53260 -0.43301 -0.43029 -0.38866 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32026 -0.31511 0.00577 0.03653 0.03849 0.06570 0.06738 0.11451 0.12281 0.12706 0.12925 0.14402 0.14967 0.16049 0.17322 0.18706 0.20378 0.20591 0.21201 0.22820 0.23621 0.24390 0.24953 0.27617 0.28233 0.29025 0.29516 0.29894 0.30923 0.33122 0.34982 0.37110 0.48626 0.48943 0.49536 0.50911 0.51202 0.56617 0.59181 0.59500 0.62651 0.63240 0.89006 0.93775 0.94682 0.95733 0.97106 0.98637 1.02608 1.02944 1.03234 1.03751 1.07332 1.07701 1.07751 1.08365 1.11739 1.23758 1.25974 1.26921 1.28787 1.29384 1.29709 1.30119 1.32599 1.35632 1.35964 1.36706 1.39358 1.41441 1.42567 1.45413 1.54176 1.58426 1.59836 1.61276 1.61931 1.70232 1.74854 1.76194 1.77819 1.80651 2.01739 2.02388 2.02692 2.02765 2.03301 2.30676 2.30902 2.31524 2.31655 2.32670 2.46063 2.49022 2.49360 2.50147 2.50754 2.67774 2.68341 2.70005 2.73360 2.73806 3.10277 3.10878 3.11239 3.11662 3.12219 3.13672 3.14024 3.17810 3.18464 3.20335 3.29681 3.30655 3.31246 3.31416 3.32166 3.65140 3.68833 3.70622 3.72544 3.74767 3.88264 3.88860 3.89481 3.90736 3.91148 4.95040 4.97095 4.97538 4.97767 4.98755 5.37711 5.38174 5.38809 5.39321 5.40487 5.65034 5.65643 5.65975 5.67029 5.67575 49.85580 49.85918 49.90845 49.91063 49.92343 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 -0.699857 0.432278 0.268236 0.266200 -0.701425 0.268921 -0.700775 0.436288 0.431706 0.267171 -0.694061 0.428854 -0.704638 0.430570 0.270532 -0.00000 -0.2195 -0.1165 0.9437 0.9759 -29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175 0.2087 0.0391 -0.2478 0.7017 -4.7604 -0.0175 -6.0884 -4.2897 0.2935 -5.1706 -2.1766 26.4723 4.5328 2.5898 -14.5115 3.1761 -527.4742 -533.6099 -39.7530 6.6942 -6.5492 8.4242 -10.6626 -2.7872 -0.1728 -162.1357 -83.2458 -80.9368 10.3651 -44.3716 -2.2594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668478 RMSD=1.900e-09 Dipole=-0.0415863,0.0848102,0.3721491 Quadrupole=-0.3437333,0.2230449,0.1206884,-0.6311786,0.9267369,3.388173 PG=C01 [X(H10O5)] 0 1.8680635884 -1.2098891271 -0.1484781296 0 1.833352191 -0.2308467877 -0.0332248152 0 2.3976217585 -1.3666782821 -0.9353149036 0 -2.8390297951 -0.4251566742 -1.1134691684 0 -0.613660881 -2.2638740589 0.0462701169 0 -0.6284459382 -2.8264506957 0.8254211377 0 1.6520508467 1.4719980258 0.1353286398 0 0.7135538254 1.7654099014 0.0708102153 0 0.3106909697 -1.9281309128 -0.0345069109 0 2.0212990415 1.911528264 0.9060111804 0 -2.3645141025 -0.2325707657 -0.2998175487 0 -1.767508047 -1.003005674 -0.1467999628 0 -0.9871344484 2.0872266028 -0.0849834534 0 -1.5230878177 1.2639091512 -0.1765398424 0 -1.4926303757 2.6754887454 0.4820437695 Gaussian 16 21-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 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.8897794644 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) -0.0094946077 0.000000 0.986414 0.000000 0.961315 1.556368 0.000000 4.868649 4.799566 5.323600 0.000000 2.703288 3.182356 3.291852 3.110971 0.000000 3.129586 3.678978 3.793180 3.796339 0.961139 0.000000 2.705499 1.720744 3.124138 5.032743 4.370140 4.914627 0.000000 3.198966 2.291247 3.695720 4.338427 4.242314 4.843097 0.985408 0.000000 1.718799 2.280191 2.341359 3.652921 0.986750 1.558343 3.659094 3.716939 0.000000 3.298284 2.346755 3.778722 5.758576 5.011602 5.429189 0.960980 1.558560 4.307405 0.000000 4.346581 4.206323 4.936395 0.961397 2.703971 3.317877 4.384940 3.688332 3.178370 5.028572 0.000000 3.641454 3.684471 4.254682 1.554515 1.720008 2.359582 4.230676 3.723862 2.277582 4.894689 0.986611 0.000000 4.362013 3.651204 4.910102 3.286239 4.369072 5.010162 2.718886 1.737866 4.220189 3.172320 2.706435 3.187842 0.000000 4.197663 3.677027 4.782018 2.337196 3.649925 4.305270 3.197197 2.305483 3.684025 3.762181 1.721234 2.280247 0.986651 0.000000 5.175711 4.446847 5.786370 3.737975 5.035851 5.579970 3.384911 2.421695 4.971127 3.620923 3.135012 3.741968 0.960780 1.557953 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:.6071,2.2019,-.166;-.3295,1.9052,-.0774;.6476,2.7168,-.9768;1.1778,-2.5796,-.8841;2.2881,.1167,.2001;2.799,.2934,.9948;-1.9241,1.2715,.0517;-1.9475,.2866,.0322;1.717,.9086,.0572;-2.4807,1.5416,.7871;.828,-2.1386,-.1047;1.3991,-1.3466,.0364;-1.7865,-1.4425,-.0359;-.8451,-1.7355,-.0729;-2.2387,-2.0629,.5416; 2.0600335 2.0501778 1.0488144 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= 9.22D-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 -382.366847848592 -382.366847849 1 3.811495079447e+02 -1.312566283609e+03 3.451696429594e+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 7.7124 160.76 0.0281 0.000 25 26 0.66336 25 27 -0.19116 -382.083422991 2 Singlet-A 7.8940 157.06 0.0341 0.000 23 26 0.18216 23 28 -0.11233 24 26 0.61995 24 27 0.11718 24 28 -0.12373 3 Singlet-A 7.9075 156.79 0.0681 0.000 22 28 0.11324 23 26 0.63056 23 27 0.11586 24 26 -0.18482 24 28 -0.10019 4 Singlet-A 7.9191 156.56 0.0434 0.000 22 26 0.64689 22 27 0.14354 23 28 0.12528 5 Singlet-A 8.0124 154.74 0.1103 0.000 21 26 0.63114 21 27 -0.17010 25 28 -0.17604 25 30 0.10755 6 Singlet-A 8.6421 143.47 0.0019 0.000 21 30 -0.13618 25 26 0.22727 25 27 0.61221 25 28 0.13976 7 Singlet-A 8.6865 142.73 0.0040 0.000 20 26 -0.25746 21 26 0.19669 21 27 0.18031 22 27 0.10131 23 27 -0.11256 23 28 0.12452 25 27 -0.10983 25 28 0.46865 25 30 -0.17302 8 Singlet-A 8.7562 141.60 0.0049 0.000 22 26 -0.13853 22 27 0.27351 22 29 -0.15058 23 27 -0.19589 23 29 0.11472 24 26 -0.20393 24 27 0.45912 24 29 -0.12679 25 28 -0.12919 9 Singlet-A 8.7645 141.46 0.0050 0.000 21 26 -0.16817 22 26 -0.11260 22 27 0.15829 23 27 -0.21905 23 28 0.27753 24 26 0.12841 24 27 -0.19455 24 28 0.32720 24 29 -0.11974 24 30 0.14472 25 28 -0.22490 25 30 0.11578 10 Singlet-A 8.7940 140.99 0.0042 0.000 22 26 -0.12512 22 28 0.34351 22 29 0.15708 23 26 -0.21414 23 27 0.19473 23 28 0.34876 23 29 0.18732 24 28 -0.24336 11 Singlet-A 8.9149 139.08 0.0045 0.000 20 26 0.28217 21 28 -0.10190 22 27 0.19457 22 28 -0.16877 23 27 0.42703 23 28 0.17741 24 27 0.20516 24 28 0.21822 25 28 0.10699 12 Singlet-A 8.9337 138.78 0.0229 0.000 20 26 0.18229 21 27 -0.28511 22 27 0.38607 23 27 -0.10102 24 27 -0.27506 24 28 -0.24402 25 28 0.21875 13 Singlet-A 8.9542 138.47 0.0052 0.000 20 26 -0.13324 21 27 0.34143 22 27 0.34128 23 27 0.23228 23 28 -0.27126 24 27 -0.21994 25 28 -0.19489 14 Singlet-A 8.9752 138.14 0.0038 0.000 20 26 -0.13889 21 27 -0.29816 22 28 0.36703 23 27 0.16984 23 28 -0.23567 24 28 0.34313 15 Singlet-A 9.0269 137.35 0.0132 0.000 20 26 0.38947 21 27 0.19376 21 28 -0.30655 22 28 0.34371 23 27 -0.18051 24 28 0.10740 16 Singlet-A 9.0737 136.64 0.0078 0.000 20 26 0.30361 21 27 0.11617 21 28 0.56228 21 30 -0.11093 25 27 -0.12688 17 Singlet-A 9.4630 131.02 0.0154 0.000 20 27 -0.12709 21 27 0.24552 24 29 -0.13774 25 28 0.15574 25 29 0.16545 25 30 0.54059 18 Singlet-A 9.4968 130.55 0.0017 0.000 22 27 0.17875 22 29 0.23167 22 30 -0.11838 23 27 -0.10770 23 29 -0.30020 24 27 0.14081 24 29 0.40623 24 30 -0.18089 25 29 0.10297 25 30 0.16938 19 Singlet-A 9.5214 130.22 0.0154 0.000 19 26 0.13420 20 28 -0.12808 22 28 -0.19761 22 29 0.34521 22 30 0.10585 23 28 -0.12159 23 29 0.41968 24 28 0.14831 24 30 -0.21433 20 Singlet-A 9.5462 129.88 0.0018 0.000 22 29 0.39300 22 30 -0.17618 23 28 -0.20186 23 30 0.31251 24 27 0.13457 24 28 -0.10118 24 29 -0.15156 24 30 0.28158 25 29 -0.13144 PT1684.100S Fri Apr 21 23:41:43 2023 -19.12473 -19.12354 -19.12323 -19.12297 -19.12240 -1.02563 -1.01663 -1.01580 -1.00094 -0.99997 -0.54498 -0.54002 -0.53800 -0.53414 -0.53260 -0.43301 -0.43029 -0.38866 -0.38671 -0.35902 -0.32626 -0.32202 -0.32099 -0.32026 -0.31511 0.00577 0.03653 0.03849 0.06570 0.06738 0.11451 0.12281 0.12706 0.12925 0.14402 0.14967 0.16049 0.17322 0.18706 0.20378 0.20591 0.21201 0.22820 0.23621 0.24390 0.24953 0.27617 0.28233 0.29025 0.29516 0.29894 0.30923 0.33122 0.34982 0.37110 0.48626 0.48943 0.49536 0.50911 0.51202 0.56617 0.59181 0.59500 0.62651 0.63240 0.89006 0.93775 0.94682 0.95733 0.97106 0.98637 1.02608 1.02944 1.03234 1.03751 1.07332 1.07701 1.07751 1.08365 1.11739 1.23758 1.25974 1.26921 1.28787 1.29384 1.29709 1.30119 1.32599 1.35632 1.35964 1.36706 1.39358 1.41441 1.42567 1.45413 1.54176 1.58426 1.59836 1.61276 1.61931 1.70232 1.74854 1.76194 1.77819 1.80651 2.01739 2.02388 2.02692 2.02765 2.03301 2.30676 2.30902 2.31524 2.31655 2.32670 2.46063 2.49022 2.49360 2.50147 2.50754 2.67774 2.68341 2.70005 2.73360 2.73806 3.10277 3.10878 3.11239 3.11662 3.12219 3.13672 3.14024 3.17810 3.18464 3.20335 3.29681 3.30655 3.31246 3.31416 3.32166 3.65140 3.68833 3.70622 3.72544 3.74767 3.88264 3.88860 3.89481 3.90736 3.91148 4.95040 4.97095 4.97538 4.97767 4.98755 5.37711 5.38174 5.38809 5.39321 5.40487 5.65034 5.65643 5.65975 5.67029 5.67575 49.85580 49.85918 49.90845 49.91063 49.92343 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 -0.699857 0.432278 0.268236 0.266200 -0.701425 0.268921 -0.700775 0.436288 0.431706 0.267171 -0.694061 0.428854 -0.704638 0.430570 0.270532 -0.00000 -0.2195 -0.1165 0.9437 0.9759 -29.5823 -29.7520 -30.0389 0.7017 -4.7604 -0.0175 0.2087 0.0391 -0.2478 0.7017 -4.7604 -0.0175 -6.0884 -4.2897 0.2935 -5.1706 -2.1766 26.4723 4.5328 2.5898 -14.5115 3.1761 -527.4742 -533.6099 -39.7530 6.6942 -6.5492 8.4242 -10.6626 -2.7872 -0.1728 -162.1357 -83.2458 -80.9368 10.3651 -44.3716 -2.2594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668478 RMSD=1.900e-09 PG=C01 [X(H10O5)] 0 1.8680635884 -1.2098891271 -0.1484781296 0 1.833352191 -0.2308467877 -0.0332248152 0 2.3976217585 -1.3666782821 -0.9353149036 0 -2.8390297951 -0.4251566742 -1.1134691684 0 -0.613660881 -2.2638740589 0.0462701169 0 -0.6284459382 -2.8264506957 0.8254211377 0 1.6520508467 1.4719980258 0.1353286398 0 0.7135538254 1.7654099014 0.0708102153 0 0.3106909697 -1.9281309128 -0.0345069109 0 2.0212990415 1.911528264 0.9060111804 0 -2.3645141025 -0.2325707657 -0.2998175487 0 -1.767508047 -1.003005674 -0.1467999628 0 -0.9871344484 2.0872266028 -0.0849834534 0 -1.5230878177 1.2639091512 -0.1765398424 0 -1.4926303757 2.6754887454 0.4820437695 Gaussian 16 21-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 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:1.8681,-1.2099,-.1485;1.8334,-.2308,-.0332;2.3976,-1.3667,-.9353;-2.839,-.4252,-1.1135;-.6137,-2.2639,.0463;-.6284,-2.8265,.8254;1.6521,1.472,.1353;.7136,1.7654,.0708;.3107,-1.9281,-.0345;2.0213,1.9115,.906;-2.3645,-.2326,-.2998;-1.7675,-1.003,-.1468;-.9871,2.0872,-.085;-1.5231,1.2639,-.1765;-1.4926,2.6755,.482; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 25 203.8897794644 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) -0.0094946077 0.000000 0.986414 0.000000 0.961315 1.556368 0.000000 4.868649 4.799566 5.323600 0.000000 2.703288 3.182356 3.291852 3.110971 0.000000 3.129586 3.678978 3.793180 3.796339 0.961139 0.000000 2.705499 1.720744 3.124138 5.032743 4.370140 4.914627 0.000000 3.198966 2.291247 3.695720 4.338427 4.242314 4.843097 0.985408 0.000000 1.718799 2.280191 2.341359 3.652921 0.986750 1.558343 3.659094 3.716939 0.000000 3.298284 2.346755 3.778722 5.758576 5.011602 5.429189 0.960980 1.558560 4.307405 0.000000 4.346581 4.206323 4.936395 0.961397 2.703971 3.317877 4.384940 3.688332 3.178370 5.028572 0.000000 3.641454 3.684471 4.254682 1.554515 1.720008 2.359582 4.230676 3.723862 2.277582 4.894689 0.986611 0.000000 4.362013 3.651204 4.910102 3.286239 4.369072 5.010162 2.718886 1.737866 4.220189 3.172320 2.706435 3.187842 0.000000 4.197663 3.677027 4.782018 2.337196 3.649925 4.305270 3.197197 2.305483 3.684025 3.762181 1.721234 2.280247 0.986651 0.000000 5.175711 4.446847 5.786370 3.737975 5.035851 5.579970 3.384911 2.421695 4.971127 3.620923 3.135012 3.741968 0.960780 1.557953 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:.6071,2.2019,-.166;-.3295,1.9052,-.0774;.6476,2.7168,-.9768;1.1778,-2.5796,-.8841;2.2881,.1167,.2001;2.799,.2934,.9948;-1.9241,1.2715,.0517;-1.9475,.2866,.0322;1.717,.9086,.0572;-2.4807,1.5416,.7871;.828,-2.1386,-.1047;1.3991,-1.3466,.0364;-1.7865,-1.4425,-.0359;-.8451,-1.7355,-.0729;-2.2387,-2.0629,.5416; 2.0600335 2.0501778 1.0488144 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= 6.06D-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 -382.370957707530 -382.382453906862 -0.011496199332 -382.382521540367 -0.000067633506 -382.382555677938 -0.000034137570 -382.382565791301 -0.000010113363 -382.382565850234 -0.000000058933 -382.382565852256 -0.000000002022 -382.382565853146 -0.000000000889 -382.382565853198 -0.000000000053 -382.382565853 9 3.811080294182e+02 -1.312599122041e+03 3.452282419127e+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. PT371S Fri Apr 21 23:43:34 2023 -19.12413 -19.12296 -19.12258 -19.12236 -19.12169 -1.02392 -1.01489 -1.01402 -0.99909 -0.99810 -0.54309 -0.53814 -0.53613 -0.53240 -0.53079 -0.43272 -0.42996 -0.38861 -0.38665 -0.35939 -0.32616 -0.32186 -0.32106 -0.32034 -0.31524 0.00474 0.03537 0.03735 0.06432 0.06643 0.11420 0.12346 0.12677 0.12870 0.14262 0.14848 0.15939 0.17190 0.18589 0.20071 0.20375 0.20694 0.22554 0.23478 0.24214 0.24763 0.26885 0.27464 0.28801 0.29221 0.29557 0.30372 0.32412 0.34393 0.36318 0.46500 0.47209 0.47618 0.48979 0.49318 0.52531 0.55835 0.56110 0.57563 0.58711 0.58819 0.60642 0.61480 0.63698 0.66214 0.69577 0.69995 0.71497 0.76717 0.77969 0.79015 0.80239 0.81235 0.82020 0.83641 0.84836 0.85238 0.86784 0.86925 0.89064 0.91279 0.93211 0.94131 0.94483 0.95485 1.00167 1.01373 1.02851 1.03447 1.05376 1.07933 1.08683 1.10022 1.11669 1.12238 1.13241 1.13407 1.14611 1.14962 1.15903 1.18196 1.19129 1.19481 1.20485 1.25072 1.26634 1.28137 1.29567 1.30710 1.33238 1.36148 1.38434 1.44093 1.47871 1.48676 1.49632 1.52031 1.55886 1.56650 1.57920 1.59020 1.60517 1.65048 1.67713 1.70537 1.75735 1.80640 1.86799 1.88384 1.89399 2.16737 2.17536 2.18658 2.20780 2.21334 2.67856 2.69724 2.70328 2.72656 2.75074 2.76640 2.77246 2.83156 2.83899 2.87681 3.02822 3.11173 3.13195 3.14130 3.15205 3.16313 3.16450 3.20573 3.28496 3.29018 3.31380 3.32709 3.33038 3.33728 3.35463 3.38887 3.40921 3.41785 3.42296 3.43044 3.51506 3.51624 3.53374 3.53945 3.54928 3.75824 3.77077 3.79316 3.79842 3.82590 3.98113 3.99230 3.99659 4.01408 4.01761 4.12251 4.14735 4.18786 4.21227 4.25675 4.27615 4.28228 4.30547 4.31874 4.35127 4.63163 4.63960 4.64737 4.64957 4.65430 4.81233 4.82335 4.84413 4.84517 4.87818 5.08234 5.08837 5.10280 5.11074 5.11248 5.12207 5.14708 5.17526 5.19148 5.20083 5.25209 5.25693 5.26523 5.26853 5.27791 5.37943 5.38823 5.39053 5.41782 5.42867 5.46567 5.48148 5.48613 5.50191 5.50803 5.54534 5.57840 5.58267 5.58697 5.59164 5.59645 5.61950 5.62917 5.70342 5.70708 5.78177 5.78410 5.79891 5.85688 5.86835 6.92331 6.93113 6.97565 6.99130 7.00287 7.00376 7.00879 7.04746 7.06270 7.09054 14.36647 14.37199 14.37512 14.37970 14.38088 14.39229 14.40575 14.40957 14.41965 14.42402 14.43649 14.43851 14.44683 14.45361 14.46918 14.65408 14.65643 14.65775 14.66416 14.66992 15.06357 15.06551 15.06733 15.06933 15.07812 49.98994 49.99945 50.01269 50.01712 50.01858 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 -0.712425 0.481439 0.231112 0.231061 -0.710618 0.229824 -0.695622 0.466568 0.480857 0.226253 -0.709800 0.478761 -0.697222 0.474365 0.225447 -0.00000 -0.2043 -0.1003 0.8655 0.8949 -29.3469 -29.5120 -29.9422 0.6544 -4.4784 -0.0266 0.2535 0.0884 -0.3419 0.6544 -4.4784 -0.0266 -5.8186 -4.1133 0.2370 -4.9521 -2.0729 25.3146 4.3976 2.5446 -13.8875 3.1252 -525.6382 -531.3424 -39.3345 6.3923 -5.8730 8.2029 -10.6533 -2.5648 -0.1371 -161.9086 -82.7916 -80.5575 10.1896 -43.0536 -2.2786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 21-Apr-2023 0 Single Point 5H2O-solo/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825659 RMSD=3.458e-09 Dipole=-0.0353697,0.0781993,0.3414543 Quadrupole=-0.2820177,0.2495137,0.032504,-0.5892072,0.8716256,3.1932685 PG=C01 [X(H10O5)] 0 1.8680635884 -1.2098891271 -0.1484781296 0 1.833352191 -0.2308467877 -0.0332248152 0 2.3976217585 -1.3666782821 -0.9353149036 0 -2.8390297951 -0.4251566742 -1.1134691684 0 -0.613660881 -2.2638740589 0.0462701169 0 -0.6284459382 -2.8264506957 0.8254211377 0 1.6520508467 1.4719980258 0.1353286398 0 0.7135538254 1.7654099014 0.0708102153 0 0.3106909697 -1.9281309128 -0.0345069109 0 2.0212990415 1.911528264 0.9060111804 0 -2.3645141025 -0.2325707657 -0.2998175487 0 -1.767508047 -1.003005674 -0.1467999628 0 -0.9871344484 2.0872266028 -0.0849834534 0 -1.5230878177 1.2639091512 -0.1765398424 0 -1.4926303757 2.6754887454 0.4820437695