Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF28 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:-.9142,1.0268,1.7048;-.9576,.0567,1.5194;-1.8247,1.3259,1.7125;-.6861,-1.7155,.2223;.023,-1.8574,-1.3009;.4712,-1.0151,-1.5592;1.2631,.4116,-1.9384;.9463,.779,-2.765;.6783,-2.5457,-1.4206;1.0574,1.0949,-1.2539;-1.0414,-1.5648,1.1313;-.5073,-2.1041,1.7158;.5967,2.2292,-.117;.0077,1.8083,.5567;1.3325,2.5926,.3776; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070851/Gau-79730.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070851/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF28/ #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/ CONF28 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 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9886 0.9584 1.6669 1.6694 1.6861 0.9875 0.9884 0.9579 1.6752 0.9585 0.9888 1.6707 0.958 0.989 0.9582 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 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 105.4362 110.8027 112.6186 110.7986 117.4623 105.6346 111.4306 109.4804 105.2679 110.1287 112.1424 105.9752 109.8049 113.3905 105.4946 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 5 7 1 1 5 5 7 1 2 4 6 10 14 2 4 6 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9795 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 175.2755 178.783 177.8497 177.9714 181.747 182.49 178.0505 183.3978 182.8642 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 15 109.9349 -132.3419 -11.3185 106.4048 4.1528 -117.217 -113.8861 124.7441 -123.3833 -7.1272 109.2116 -134.5323 10.788 -109.1136 130.9734 11.0719 2.5248 120.603 121.1257 -120.7962 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 260 175 207.2779736915 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= 6.95D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 36 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00075 0.00179 0.00352 0.00517 0.00566 0.01184 0.01326 0.01738 0.01828 0.02070 0.02294 0.02510 0.02659 0.02755 0.03237 0.05204 0.06438 0.06951 0.07735 0.07931 0.08812 0.09169 0.09386 0.10218 0.11565 0.11710 0.15370 0.16187 0.48328 0.48552 0.49209 0.49767 0.50074 0.55870 0.55930 0.56000 0.56210 0.58199 -9.04598125e-10 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 1.86409 1.81662 3.24774 3.25136 3.28370 1.86220 1.86448 1.81563 3.25265 1.81677 1.86444 3.25010 1.81598 1.86471 1.81629 1.85137 1.95494 2.07879 1.96686 2.18225 1.85447 2.06758 1.95180 1.84787 1.96986 2.08397 1.85705 1.95000 2.10532 1.85446 3.07041 3.02582 3.07642 3.06403 3.05819 3.15541 3.11742 3.12104 3.19123 3.15825 2.05341 -2.03795 -0.22225 1.96957 0.29620 -2.01084 -1.86358 2.11257 -2.01862 0.12806 1.82994 -2.30656 0.06446 -2.23866 2.34287 0.03975 -0.25542 1.93456 1.99065 -2.10256 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00006 0.00004 0.00006 -0.00001 -0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00004 -0.00000 -0.00001 -0.00000 0.00004 -0.00003 0.00028 -0.00000 -0.00020 0.00001 0.00009 -0.00008 -0.00001 -0.00007 -0.00007 0.00001 0.00008 -0.00002 0.00001 -0.00005 0.00012 -0.00002 0.00005 -0.00007 -0.00015 -0.00012 -0.00006 0.00011 0.00003 -0.00019 -0.00037 -0.00061 -0.00079 0.00032 0.00031 0.00006 0.00005 -0.00039 -0.00039 -0.00009 -0.00010 0.00070 0.00080 0.00057 0.00066 -0.00004 0.00006 -0.00001 0.00009 -0.00000 -0.00001 0.00006 0.00004 0.00006 -0.00001 -0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00004 -0.00000 -0.00001 -0.00000 0.00004 -0.00003 0.00028 -0.00000 -0.00020 0.00001 0.00009 -0.00008 -0.00001 -0.00007 -0.00007 0.00001 0.00008 -0.00002 0.00001 -0.00005 0.00012 -0.00002 0.00005 -0.00007 -0.00015 -0.00012 -0.00006 0.00011 0.00003 -0.00019 -0.00037 -0.00061 -0.00079 0.00032 0.00031 0.00006 0.00005 -0.00039 -0.00039 -0.00009 -0.00010 0.00070 0.00080 0.00057 0.00066 -0.00004 0.00006 -0.00001 0.00009 1.86409 1.81661 3.24780 3.25139 3.28376 1.86220 1.86448 1.81562 3.25268 1.81677 1.86444 3.25014 1.81598 1.86470 1.81629 1.85141 1.95491 2.07907 1.96686 2.18206 1.85448 2.06767 1.95172 1.84786 1.96979 2.08390 1.85706 1.95008 2.10530 1.85446 3.07036 3.02594 3.07639 3.06408 3.05811 3.15525 3.11730 3.12098 3.19133 3.15829 2.05322 -2.03832 -0.22286 1.96879 0.29651 -2.01053 -1.86352 2.11263 -2.01901 0.12767 1.82985 -2.30666 0.06517 -2.23786 2.34344 0.04041 -0.25546 1.93462 1.99064 -2.10247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001537 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.263271e-09 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 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9864 0.9613 1.7186 1.7205 1.7377 0.9854 0.9866 0.9608 1.7212 0.9614 0.9866 1.7199 0.961 0.9868 0.9611 -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 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 106.0758 112.01 119.1059 112.6927 125.034 106.2532 118.4635 111.8299 105.8752 112.8645 119.4025 106.401 111.7269 120.626 106.2525 -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 5 5 7 1 1 5 5 7 2 4 6 10 14 2 4 6 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.9215 -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 = 0.0 173.3668 176.2657 175.5562 175.2212 180.7915 178.6149 178.8227 182.8438 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 117.652 -116.7657 -12.7341 112.8482 16.9708 -115.2126 -106.775 121.0416 -115.6585 7.3373 104.8479 -132.1563 3.6935 -128.266 134.2367 2.2772 -14.6342 110.8422 114.0557 -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) -0.0099377871 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:-.9142,1.0268,1.7048;-.9576,.0567,1.5194;-1.8247,1.326,1.7125;-.6861,-1.7155,.2223;.023,-1.8574,-1.3009;.4712,-1.0151,-1.5592;1.2631,.4116,-1.9384;.9463,.779,-2.765;.6782,-2.5457,-1.4207;1.0574,1.0949,-1.2539;-1.0414,-1.5648,1.1313;-.5073,-2.1041,1.7158;.5967,2.2292,-.117;.0077,1.8083,.5567;1.3325,2.5926,.3776; 0.000000 0.988614 0.000000 0.958351 1.549240 0.000000 3.125704 2.212902 3.573142 0.000000 4.269774 3.546743 4.756878 1.686090 0.000000 4.091772 3.559255 4.632021 2.236848 0.988443 0.000000 4.288589 4.124799 4.868191 3.604481 2.663194 1.675249 0.000000 4.847882 4.743717 5.293891 4.220278 3.153823 2.213241 0.958459 0.000000 5.006741 4.253554 5.574150 2.291289 0.957864 1.550757 3.058743 3.596222 0.000000 3.556066 3.581797 4.142325 3.621740 3.128609 2.211129 0.988826 1.547763 3.664131 0.000000 2.657376 1.669434 3.050889 0.987541 2.670931 3.135099 4.317386 4.962389 3.229821 4.143434 0.000000 3.157278 2.215941 3.674347 1.553632 3.072872 3.587381 4.776659 5.522954 3.382030 4.636946 0.958007 0.000000 2.654729 3.132654 3.166372 4.161866 4.293117 3.552655 2.658041 3.039278 4.950365 1.670724 4.316964 4.832777 0.000000 1.666937 2.219590 2.219438 3.606926 4.109481 3.558581 3.122862 3.601962 4.828762 2.211104 3.578886 4.112850 0.988951 0.000000 3.043174 3.602637 3.654320 4.760069 4.932979 4.184342 3.182029 3.648882 5.483065 2.231713 4.846382 5.218683 0.958195 1.549989 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:.2407,-2.2348,-.0812;.9932,-1.5982,-.0044;.3827,-2.6991,-.9074;1.8657,.435,-.0441;1.1209,1.9422,-.1721;.1389,1.8556,-.1009;-1.517,1.6738,.0763;-1.9909,2.0273,-.6781;1.3679,2.6126,.466;-1.7427,.7113,.0979;2.2269,-.4763,.0755;2.6615,-.4777,.9293;-2.0664,-.9265,.0337;-1.22,-1.4328,-.0393;-2.4971,-1.2603,.8219; 2.1486839 2.1243900 1.0859005 -19.12599 -19.12473 -19.12446 -19.12444 -19.12440 -1.03205 -1.02133 -1.02069 -1.00284 -1.00187 -0.54619 -0.54136 -0.53956 -0.53825 -0.53731 -0.43807 -0.43438 -0.39306 -0.39050 -0.36357 -0.32803 -0.32415 -0.32309 -0.32263 -0.31788 0.00300 0.03544 0.03834 0.06651 0.06894 0.11080 0.12118 0.12884 0.13073 0.14337 0.15142 0.16445 0.17269 0.18538 0.20173 0.20425 0.20701 0.22447 0.23637 0.24749 0.25395 0.27736 0.28087 0.29897 0.30289 0.30735 0.32467 0.33652 0.36152 0.38259 0.47419 0.48562 0.48919 0.51302 0.52045 0.57649 0.57903 0.58382 0.63400 0.64011 0.87657 0.92838 0.93668 0.95684 0.96206 0.97802 1.02427 1.02659 1.02879 1.03344 1.07833 1.08702 1.09630 1.09694 1.11787 1.22721 1.23889 1.25404 1.27556 1.29307 1.30130 1.31031 1.32197 1.36828 1.37963 1.38841 1.39534 1.40241 1.43731 1.45822 1.56464 1.58961 1.60676 1.62298 1.62767 1.70080 1.75831 1.77009 1.78247 1.80436 2.01425 2.02168 2.02434 2.03029 2.04113 2.28392 2.31436 2.31959 2.33803 2.34543 2.50486 2.54308 2.55016 2.57183 2.58813 2.68560 2.69181 2.72615 2.75648 2.76356 3.09609 3.10085 3.10989 3.11660 3.12438 3.13536 3.14122 3.18460 3.19235 3.20724 3.29985 3.30490 3.31666 3.32458 3.33752 3.62323 3.66881 3.70660 3.73654 3.76233 3.88884 3.89730 3.90332 3.91546 3.92670 4.95909 4.97370 4.98037 4.98936 5.00052 5.35714 5.36366 5.40515 5.40685 5.43124 5.66678 5.67408 5.67687 5.68109 5.68347 49.86146 49.86395 49.91734 49.91990 49.93539 1-A. -0.0611 0.3290 1.1452 1.1931 -32.0305 -30.3767 -30.7614 0.8916 4.5496 1.8419 -0.9743 0.6795 0.2948 0.8916 4.5496 1.8419 -4.0919 9.1279 1.2614 1.6366 3.4294 19.2548 0.5352 -4.8358 -7.5217 16.1962 -542.0797 -506.7586 -37.9546 4.2982 24.4439 12.1023 42.9123 4.8558 2.2638 -166.3988 -82.0625 -86.3139 -26.0728 17.4891 -2.3964 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:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; 0.000000 0.986435 0.000000 0.961312 1.556387 0.000000 3.198841 2.291054 3.695702 0.000000 4.361656 3.650757 4.909928 1.737660 0.000000 4.197779 3.677031 4.782673 2.305593 0.986642 0.000000 4.347052 4.206591 4.937991 3.688460 2.706406 1.721227 0.000000 4.870147 4.801033 5.326592 4.339734 3.286702 2.337568 0.961391 0.000000 5.175144 4.445988 5.785942 2.420619 0.960787 1.557950 3.135049 3.738292 0.000000 3.641736 3.684504 4.256059 3.723717 3.187608 2.280130 0.986619 1.554547 3.741902 0.000000 2.705331 1.720544 3.124079 0.985434 2.718700 3.197332 4.385107 5.034343 3.383755 4.230514 0.000000 3.298226 2.346742 3.778696 1.558632 3.172146 3.761920 5.027934 5.759298 3.619501 4.893825 0.960977 0.000000 2.703123 3.181884 3.292722 4.241659 4.368424 3.649537 2.703855 3.111073 5.035402 1.719880 4.369375 5.010355 0.000000 1.718627 2.279788 2.342025 3.716449 4.219651 3.683860 3.178588 3.653689 4.970682 2.277755 3.658490 4.306535 0.986762 0.000000 3.129196 3.678220 3.793651 4.842225 5.009641 4.304914 3.317480 3.795896 5.579631 2.359239 4.913421 5.427378 0.961141 1.558319 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:-.5578,-2.2149,-.1666;.3718,-1.8973,-.0775;-.5861,-2.7315,-.9768;1.9532,-.2432,.0323;1.7537,1.4816,-.0374;.8061,1.754,-.0735;-.8755,2.12,-.1036;-1.236,2.5544,-.8818;2.1927,2.1114,.5403;-1.4287,1.3153,.0369;1.9517,-1.2284,.0529;2.5135,-1.4853,.789;-2.2845,-.1677,.1997;-1.696,-.9467,.0564;-2.7911,-.3559,.9945; 2.0599699 2.0506171 1.0489049 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= 9.23D-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 -2.40563029e-02 1.29429563e-01 4.50574080e-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 0.001781416 0.001228972 -0.000306434 -0.000995032 -0.001328961 0.000326270 -0.003635310 0.001255204 0.001277379 0.000446592 -0.001237255 -0.000942201 -0.002638752 0.000237429 0.000765524 0.001533686 0.000548373 -0.000788253 0.000341956 -0.002408313 0.000773349 -0.000220637 0.001793980 -0.003547102 0.002111041 -0.003022632 -0.001351211 -0.000095849 0.001773164 0.000059402 -0.001973449 0.002003614 0.000308833 0.001347566 -0.002916295 0.002226126 -0.000204641 -0.000623960 -0.002344308 -0.000354334 0.000206523 0.001658343 0.002555746 0.002490157 0.001884286 0.003635310 0.001679347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366846901141 -382.366847105823 -0.000000204682 -382.366847106535 -0.000000000712 -382.366847108323 -0.000000001788 -382.366847108436 -0.000000000113 -382.366847108442 -0.000000000006 -382.366847108 6 3.811495732464e+02 -1.312580568338e+03 3.451768796247e+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) PT6616.700S Fri Apr 21 22:45:10 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 -0.705362 0.441407 0.265625 0.448351 -0.703394 0.429135 -0.688804 0.262383 0.265051 0.427487 -0.703049 0.260213 -0.696920 0.433683 0.264192 -0.00000 -19.12472 -19.12352 -19.12322 -19.12296 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54000 -0.53801 -0.53413 -0.53262 -0.43302 -0.43028 -0.38866 -0.38670 -0.35900 -0.32627 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06571 0.06739 0.11453 0.12284 0.12706 0.12925 0.14401 0.14968 0.16050 0.17322 0.18708 0.20382 0.20592 0.21202 0.22814 0.23624 0.24394 0.24952 0.27618 0.28237 0.29029 0.29519 0.29893 0.30922 0.33118 0.34983 0.37108 0.48632 0.48944 0.49531 0.50910 0.51200 0.56614 0.59183 0.59496 0.62652 0.63238 0.89006 0.93771 0.94680 0.95733 0.97108 0.98633 1.02611 1.02944 1.03238 1.03754 1.07330 1.07702 1.07753 1.08360 1.11739 1.23753 1.25973 1.26921 1.28792 1.29395 1.29713 1.30124 1.32601 1.35637 1.35972 1.36705 1.39364 1.41446 1.42570 1.45409 1.54176 1.58420 1.59842 1.61284 1.61932 1.70234 1.74863 1.76193 1.77820 1.80652 2.01745 2.02395 2.02691 2.02768 2.03297 2.30689 2.30905 2.31529 2.31651 2.32650 2.46094 2.49018 2.49356 2.50121 2.50735 2.67777 2.68339 2.70002 2.73364 2.73802 3.10280 3.10882 3.11246 3.11662 3.12225 3.13682 3.14023 3.17819 3.18467 3.20342 3.29683 3.30657 3.31244 3.31413 3.32160 3.65145 3.68834 3.70624 3.72543 3.74767 3.88263 3.88857 3.89484 3.90736 3.91150 4.95043 4.97097 4.97533 4.97762 4.98759 5.37702 5.38169 5.38809 5.39317 5.40495 5.65042 5.65646 5.65974 5.67035 5.67573 49.85580 49.85919 49.90847 49.91064 49.92345 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 -0.699986 0.432328 0.268302 0.436335 -0.704559 0.430578 -0.694104 0.266219 0.270446 0.428876 -0.700832 0.267168 -0.701405 0.431753 0.268881 -0.00000 8.54431237e-02 4.82155692e-02 3.72565312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2172 0.1226 0.9470 0.9792 -29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231 0.1758 0.0815 -0.2573 0.7016 4.7598 0.1231 5.9390 4.6435 0.3106 5.1200 2.1289 26.3102 -4.4511 -2.7260 -14.3645 4.0925 -527.9427 -532.5886 -39.7606 5.8720 7.3338 9.3795 13.5787 2.7882 0.2490 -162.2421 -83.1201 -81.0915 -12.1829 43.5857 -2.3219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668471 4.414E-9 2.065E-6 -1.8370727,1.6934184,0.1436543,-2.8240394,-0.2394383,-1.2916486 C01 [X(H10O5)] 0.313077 -0.1667797 0.1503247 -0.000002741 0.000001127 -0.000003574 0.000000309 0.000000538 0.000000925 0.000001779 -0.000000215 0.000002569 0.000001553 0.000003200 0.000005278 -0.000000073 -0.000000977 -0.000005012 -0.000000701 0.000001756 0.000001241 -0.000000328 -0.000001721 -0.000003797 -0.000000618 0.000000585 -0.000000181 -0.000000707 -0.000000502 0.000002861 0.000000980 -0.000001548 0.000001128 -0.000000443 -0.000003980 -0.000000732 -0.000000052 0.000001511 0.000000465 -0.000002947 -0.000002260 0.000000179 0.000002817 0.000002960 0.000000676 0.000001170 -0.000000474 -0.000002026 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:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF28 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:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; Optimization 5H2O-solo/ CONF28 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/CONF28/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 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9864 0.9613 1.7186 1.7205 1.7377 0.9854 0.9866 0.9608 1.7212 0.9614 0.9866 1.7199 0.961 0.9868 0.9611 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 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 106.0758 112.01 119.1059 112.6927 125.034 106.2532 118.4635 111.8299 105.8752 112.8645 119.4025 106.401 111.7269 120.626 106.2525 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 5 7 1 1 5 5 7 1 2 4 6 10 14 2 4 6 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9215 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 173.3668 176.2657 175.5562 175.2212 180.7915 178.6149 178.8227 182.8438 180.9545 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 15 117.652 -116.7657 -12.7341 112.8482 16.9708 -115.2126 -106.775 121.0416 -115.6585 7.3373 104.8479 -132.1563 3.6935 -128.266 134.2367 2.2772 -14.6342 110.8422 114.0557 -120.4679 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 0.00060 0.00120 0.00166 0.00260 0.00320 0.00418 0.00777 0.00837 0.01029 0.01212 0.01468 0.01575 0.01682 0.01783 0.02021 0.02100 0.02208 0.02362 0.02375 0.02391 0.02533 0.02652 0.02708 0.06907 0.07190 0.07221 0.07349 0.07871 0.43984 0.44113 0.45152 0.45824 0.46160 0.54211 0.54245 0.54302 0.54340 0.54424 Angle between quadratic step and forces= 70.79 degrees. 1 2 0.00040391 0.00000013 0.00000012 0.00000002 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 1.86409 1.81662 3.24774 3.25136 3.28370 1.86220 1.86448 1.81563 3.25265 1.81677 1.86444 3.25010 1.81598 1.86471 1.81629 1.85137 1.95494 2.07879 1.96686 2.18225 1.85447 2.06758 1.95180 1.84787 1.96986 2.08397 1.85705 1.95000 2.10532 1.85446 3.07041 3.02582 3.07642 3.06403 3.05819 3.15541 3.11742 3.12104 3.19123 3.15825 2.05341 -2.03795 -0.22225 1.96957 0.29620 -2.01084 -1.86358 2.11257 -2.01862 0.12806 1.82994 -2.30656 0.06446 -2.23866 2.34287 0.03975 -0.25542 1.93456 1.99065 -2.10256 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00005 0.00004 0.00013 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00031 -0.00002 -0.00037 -0.00004 0.00014 -0.00019 0.00000 -0.00008 0.00005 0.00001 0.00019 -0.00012 0.00001 -0.00010 0.00020 0.00003 0.00006 -0.00014 -0.00008 -0.00008 -0.00015 -0.00002 -0.00002 0.00076 0.00070 0.00030 0.00024 0.00009 0.00013 -0.00022 -0.00018 0.00052 0.00050 0.00118 0.00115 -0.00055 -0.00063 -0.00102 -0.00110 -0.00037 -0.00025 -0.00030 -0.00019 -0.00000 -0.00001 0.00005 0.00004 0.00013 -0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00031 -0.00002 -0.00037 -0.00004 0.00014 -0.00019 0.00000 -0.00008 0.00005 0.00001 0.00019 -0.00012 0.00001 -0.00010 0.00020 0.00003 0.00006 -0.00014 -0.00008 -0.00008 -0.00015 -0.00002 -0.00002 0.00076 0.00070 0.00030 0.00024 0.00009 0.00013 -0.00022 -0.00018 0.00052 0.00050 0.00118 0.00115 -0.00055 -0.00063 -0.00102 -0.00110 -0.00037 -0.00025 -0.00030 -0.00019 1.86409 1.81661 3.24779 3.25140 3.28383 1.86220 1.86449 1.81563 3.25262 1.81677 1.86444 3.25012 1.81598 1.86470 1.81629 1.85141 1.95497 2.07910 1.96684 2.18189 1.85443 2.06772 1.95160 1.84787 1.96978 2.08401 1.85706 1.95019 2.10520 1.85447 3.07031 3.02602 3.07645 3.06409 3.05805 3.15533 3.11734 3.12089 3.19121 3.15823 2.05417 -2.03725 -0.22195 1.96982 0.29629 -2.01071 -1.86379 2.11239 -2.01810 0.12856 1.83112 -2.30541 0.06392 -2.23929 2.34186 0.03865 -0.25578 1.93431 1.99034 -2.10275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001515 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.444688e-09 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 4 5 5 6 7 7 10 11 13 13 2 3 14 11 5 11 6 9 7 8 10 13 12 14 15 0.9864 0.9613 1.7186 1.7205 1.7377 0.9854 0.9866 0.9608 1.7212 0.9614 0.9866 1.7199 0.961 0.9868 0.9611 -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 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 4 12 12 14 15 15 106.0758 112.01 119.1059 112.6927 125.034 106.2532 118.4635 111.8299 105.8752 112.8645 119.4025 106.401 111.7269 120.626 106.2525 -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 5 5 7 1 1 5 5 7 2 4 6 10 14 2 4 6 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.9215 -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 = 0.0 173.3668 176.2657 175.5562 175.2212 180.7915 178.6149 178.8227 182.8438 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 14 14 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 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 10 15 10 15 8 10 8 10 2 12 2 12 14 15 14 117.652 -116.7657 -12.7341 112.8482 16.9708 -115.2126 -106.775 121.0416 -115.6585 7.3373 104.8479 -132.1563 3.6935 -128.266 134.2367 2.2772 -14.6342 110.8422 114.0557 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8967635140 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) -0.0094951557 0.000000 0.986435 0.000000 0.961312 1.556387 0.000000 3.198841 2.291054 3.695702 0.000000 4.361656 3.650757 4.909928 1.737660 0.000000 4.197779 3.677031 4.782673 2.305593 0.986642 0.000000 4.347052 4.206591 4.937991 3.688460 2.706406 1.721227 0.000000 4.870147 4.801033 5.326592 4.339734 3.286702 2.337568 0.961391 0.000000 5.175144 4.445988 5.785942 2.420619 0.960787 1.557950 3.135049 3.738292 0.000000 3.641736 3.684504 4.256059 3.723717 3.187608 2.280130 0.986619 1.554547 3.741902 0.000000 2.705331 1.720544 3.124079 0.985434 2.718700 3.197332 4.385107 5.034343 3.383755 4.230514 0.000000 3.298226 2.346742 3.778696 1.558632 3.172146 3.761920 5.027934 5.759298 3.619501 4.893825 0.960977 0.000000 2.703123 3.181884 3.292722 4.241659 4.368424 3.649537 2.703855 3.111073 5.035402 1.719880 4.369375 5.010355 0.000000 1.718627 2.279788 2.342025 3.716449 4.219651 3.683860 3.178588 3.653689 4.970682 2.277755 3.658490 4.306535 0.986762 0.000000 3.129196 3.678220 3.793651 4.842225 5.009641 4.304914 3.317480 3.795896 5.579631 2.359239 4.913421 5.427378 0.961141 1.558319 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:-.5578,-2.2149,-.1666;.3718,-1.8973,-.0775;-.5861,-2.7315,-.9768;1.9532,-.2432,.0323;1.7537,1.4816,-.0374;.8061,1.754,-.0735;-.8755,2.12,-.1036;-1.236,2.5544,-.8818;2.1927,2.1114,.5403;-1.4287,1.3153,.0369;1.9517,-1.2284,.0529;2.5135,-1.4853,.789;-2.2845,-.1677,.1997;-1.696,-.9467,.0564;-2.7911,-.3559,.9945; 2.0599699 2.0506171 1.0489049 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= 9.23D-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 -382.366847108437 -382.366847108 1 3.811495734236e+02 -1.312580570015e+03 3.451768811244e+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 1.08D+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 8.28D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.75D-05. 26 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.11D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 254 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. 47.120 0.050 46.833 0.638 -0.090 37.301 51.474 0.170 51.272 1.307 0.044 46.826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1710.300S Fri Apr 21 22:52:22 2023 -19.12472 -19.12352 -19.12321 -19.12296 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54000 -0.53801 -0.53413 -0.53262 -0.43302 -0.43028 -0.38866 -0.38670 -0.35900 -0.32627 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06571 0.06739 0.11453 0.12284 0.12706 0.12925 0.14401 0.14968 0.16050 0.17322 0.18708 0.20382 0.20592 0.21202 0.22814 0.23624 0.24394 0.24952 0.27618 0.28237 0.29029 0.29519 0.29893 0.30922 0.33118 0.34983 0.37108 0.48632 0.48944 0.49531 0.50910 0.51200 0.56614 0.59183 0.59496 0.62652 0.63238 0.89006 0.93771 0.94680 0.95733 0.97108 0.98633 1.02611 1.02944 1.03238 1.03754 1.07330 1.07702 1.07753 1.08360 1.11739 1.23753 1.25973 1.26921 1.28792 1.29395 1.29713 1.30124 1.32601 1.35637 1.35972 1.36705 1.39364 1.41446 1.42570 1.45409 1.54176 1.58420 1.59842 1.61284 1.61932 1.70234 1.74863 1.76193 1.77820 1.80652 2.01745 2.02395 2.02691 2.02768 2.03297 2.30689 2.30905 2.31529 2.31651 2.32650 2.46094 2.49018 2.49356 2.50121 2.50735 2.67777 2.68339 2.70002 2.73364 2.73802 3.10280 3.10882 3.11246 3.11662 3.12225 3.13682 3.14023 3.17819 3.18467 3.20342 3.29683 3.30657 3.31244 3.31413 3.32160 3.65145 3.68834 3.70624 3.72543 3.74767 3.88263 3.88857 3.89484 3.90736 3.91150 4.95043 4.97097 4.97533 4.97762 4.98759 5.37702 5.38169 5.38809 5.39317 5.40495 5.65042 5.65646 5.65974 5.67035 5.67573 49.85580 49.85919 49.90847 49.91064 49.92345 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 -0.699986 0.432328 0.268302 0.436335 -0.704559 0.430578 -0.694104 0.266220 0.270446 0.428876 -0.700832 0.267168 -0.701405 0.431753 0.268881 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000644 -0.003535 0.000992 0.002670 -0.000771 -0.00000 8.54431796e-02 4.82156318e-02 3.72565220e-01 4.71199110e+01 4.99411894e-02 4.68327465e+01 6.38064474e-01 -9.03941710e-02 3.73012977e+01 -1.6048 -0.0008 0.0006 0.0010 3.4718 4.1543 26.0492 47.0149 70.9604 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 26.0373 47.0141 70.9604 75.3912 184.6552 188.4724 202.5408 234.8790 246.4336 249.7250 275.0941 309.1193 313.3289 315.1851 429.4330 446.2909 473.2741 487.8282 557.6491 747.2434 835.5986 895.6439 920.0428 1027.1964 1641.3865 1651.8956 1666.8669 1685.2638 1698.9005 3299.5795 3390.6068 3400.7878 3449.1420 3460.0568 3883.9638 3885.1950 3887.5513 3889.0808 3892.0523 3.7039 4.6754 8.0599 7.2704 1.1251 5.7405 1.0450 1.1316 3.7525 4.5531 1.2488 2.0474 2.6530 2.8804 1.0491 1.0713 1.0695 1.0523 1.0845 1.0560 1.0677 1.0488 1.0405 1.0419 1.0818 1.0782 1.0733 1.0704 1.0667 1.0662 1.0646 1.0644 1.0624 1.0620 1.0666 1.0667 1.0670 1.0672 1.0670 0.0015 0.0061 0.0239 0.0243 0.0226 0.1201 0.0253 0.0368 0.1343 0.1673 0.0557 0.1153 0.1535 0.1686 0.1140 0.1257 0.1411 0.1476 0.1987 0.3474 0.4392 0.4957 0.5190 0.6477 1.7172 1.7335 1.7570 1.7912 1.8139 6.8392 7.2106 7.2527 7.4464 7.4913 9.4803 9.4868 9.5007 9.5100 9.5228 3.9502 0.0252 0.5090 1.3139 3.8379 0.4150 107.5522 124.2012 10.3764 108.7704 306.0753 38.0682 15.8385 11.7961 52.4337 12.9324 17.0610 26.0590 72.7931 41.7301 255.6126 209.7411 225.2644 16.8798 90.9158 20.7777 85.2206 58.5584 6.1117 27.4286 2367.7942 2189.8449 80.5740 80.3446 68.0865 77.5273 57.2489 54.6171 70.5708 -0.02 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0.147475e+01 0.168719 0.388490 9 0.143774e+01 0.157679 0.363069 10 0.142789e+01 0.154694 0.356195 11 0.136079e+01 0.133792 0.308068 12 0.129030e+01 0.110691 0.254876 13 0.128281e+01 0.108163 0.249055 14 0.127959e+01 0.107069 0.246536 15 0.114403e+01 0.058436 0.134555 16 0.113130e+01 0.053577 0.123365 17 0.111345e+01 0.046670 0.107462 18 0.110495e+01 0.043341 0.099797 19 0.107274e+01 0.030496 0.070219 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412313e+06 5.615227 12.929539 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2172 0.1226 0.9470 0.9792 -29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231 0.1759 0.0815 -0.2573 0.7016 4.7598 0.1231 5.9390 4.6435 0.3106 5.1200 2.1289 26.3102 -4.4511 -2.7260 -14.3645 4.0925 -527.9427 -532.5886 -39.7606 5.8720 7.3338 9.3795 13.5787 2.7882 0.2490 -162.2421 -83.1201 -81.0915 -12.1829 43.5857 -2.3219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668471 9.482E-10 2.066E-6 0.1237987 0.1363324 -382.2305147 -382.2295705 -382.2814883 -1.837073,1.6934189,0.1436541,-2.8240393,-0.2394377,-1.2916493 C01 [X(H10O5)] 0.3130769 -0.1667797 0.1503246 -0.5422348 -0.0524666 0.1279454 -0.0169556 -0.9762223 0.0055134 0.1581879 0.0121453 -0.7867929 0.2216843 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; 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:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; 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/ CONF28 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 25 203.8967635140 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) -0.0094951557 0.000000 0.986435 0.000000 0.961312 1.556387 0.000000 3.198841 2.291054 3.695702 0.000000 4.361656 3.650757 4.909928 1.737660 0.000000 4.197779 3.677031 4.782673 2.305593 0.986642 0.000000 4.347052 4.206591 4.937991 3.688460 2.706406 1.721227 0.000000 4.870147 4.801033 5.326592 4.339734 3.286702 2.337568 0.961391 0.000000 5.175144 4.445988 5.785942 2.420619 0.960787 1.557950 3.135049 3.738292 0.000000 3.641736 3.684504 4.256059 3.723717 3.187608 2.280130 0.986619 1.554547 3.741902 0.000000 2.705331 1.720544 3.124079 0.985434 2.718700 3.197332 4.385107 5.034343 3.383755 4.230514 0.000000 3.298226 2.346742 3.778696 1.558632 3.172146 3.761920 5.027934 5.759298 3.619501 4.893825 0.960977 0.000000 2.703123 3.181884 3.292722 4.241659 4.368424 3.649537 2.703855 3.111073 5.035402 1.719880 4.369375 5.010355 0.000000 1.718627 2.279788 2.342025 3.716449 4.219651 3.683860 3.178588 3.653689 4.970682 2.277755 3.658490 4.306535 0.986762 0.000000 3.129196 3.678220 3.793651 4.842225 5.009641 4.304914 3.317480 3.795896 5.579631 2.359239 4.913421 5.427378 0.961141 1.558319 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:-.5578,-2.2149,-.1666;.3718,-1.8973,-.0775;-.5861,-2.7315,-.9768;1.9532,-.2432,.0323;1.7537,1.4816,-.0374;.8061,1.754,-.0735;-.8755,2.12,-.1036;-1.236,2.5544,-.8818;2.1927,2.1114,.5403;-1.4287,1.3153,.0369;1.9517,-1.2284,.0529;2.5135,-1.4853,.789;-2.2845,-.1677,.1997;-1.696,-.9467,.0564;-2.7911,-.3559,.9945; 2.0599699 2.0506171 1.0489049 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= 9.23D-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 -382.366847108439 -382.366847108 1 3.811495732018e+02 -1.312580569837e+03 3.451768811689e+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. PT37.500S Fri Apr 21 22:52:32 2023 -19.12472 -19.12352 -19.12322 -19.12296 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54000 -0.53801 -0.53413 -0.53262 -0.43302 -0.43028 -0.38866 -0.38670 -0.35900 -0.32627 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06571 0.06739 0.11453 0.12284 0.12706 0.12925 0.14401 0.14968 0.16050 0.17322 0.18708 0.20382 0.20592 0.21202 0.22814 0.23624 0.24394 0.24952 0.27618 0.28237 0.29029 0.29519 0.29893 0.30922 0.33118 0.34983 0.37108 0.48632 0.48944 0.49531 0.50910 0.51200 0.56614 0.59183 0.59496 0.62652 0.63238 0.89006 0.93771 0.94680 0.95733 0.97108 0.98633 1.02611 1.02944 1.03238 1.03754 1.07330 1.07702 1.07753 1.08360 1.11739 1.23753 1.25973 1.26921 1.28792 1.29395 1.29713 1.30124 1.32601 1.35637 1.35972 1.36705 1.39364 1.41446 1.42570 1.45409 1.54176 1.58420 1.59842 1.61284 1.61932 1.70234 1.74863 1.76193 1.77820 1.80652 2.01745 2.02395 2.02691 2.02768 2.03297 2.30689 2.30905 2.31529 2.31651 2.32650 2.46094 2.49018 2.49356 2.50121 2.50735 2.67777 2.68339 2.70002 2.73364 2.73802 3.10280 3.10882 3.11246 3.11662 3.12225 3.13682 3.14023 3.17819 3.18467 3.20342 3.29683 3.30657 3.31244 3.31413 3.32160 3.65145 3.68834 3.70624 3.72543 3.74767 3.88263 3.88857 3.89484 3.90736 3.91150 4.95043 4.97097 4.97533 4.97762 4.98759 5.37702 5.38169 5.38809 5.39317 5.40495 5.65042 5.65646 5.65974 5.67035 5.67573 49.85580 49.85919 49.90847 49.91064 49.92345 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 -0.699986 0.432328 0.268302 0.436335 -0.704559 0.430578 -0.694103 0.266219 0.270446 0.428876 -0.700832 0.267168 -0.701405 0.431753 0.268881 -0.00000 0.2172 0.1226 0.9470 0.9792 -29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231 0.1758 0.0815 -0.2573 0.7016 4.7598 0.1231 5.9390 4.6435 0.3106 5.1200 2.1289 26.3102 -4.4511 -2.7260 -14.3645 4.0925 -527.9426 -532.5886 -39.7606 5.8720 7.3338 9.3795 13.5787 2.7882 0.2490 -162.2421 -83.1201 -81.0915 -12.1829 43.5857 -2.3219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668471 RMSD=9.021e-10 Dipole=0.313077,-0.1667798,0.1503247 Quadrupole=-1.8370724,1.6934183,0.1436541,-2.8240394,-0.2394383,-1.2916487 PG=C01 [X(H10O5)] 0 -0.9907052638 1.0786991244 1.6802929948 0 -1.0285136812 0.104606465 1.5294052023 0 -1.9035371274 1.3771325107 1.7226751688 0 -0.6189855432 -1.7778498466 0.2894168186 0 0.1660157654 -1.9350776046 -1.2528268457 0 0.5233041713 -1.0783287104 -1.5871761866 0 1.1324477102 0.4598327561 -2.0621773047 0 0.7737081094 0.8700463526 -2.8542019941 0 0.8200300893 -2.6035096413 -1.4732274805 0 1.0369659902 1.1298735096 -1.3443012646 0 -1.0515220855 -1.5736483388 1.1509821837 0 -0.7031426824 -2.2052685693 1.7859341631 0 0.7344158315 2.2273084801 -0.0550822387 0 0.0937182439 1.8565931861 0.5974326705 0 1.4606399216 2.5917941909 0.4582792648 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:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; 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/ CONF28 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 25 203.8967635140 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) -0.0094951557 0.000000 0.986435 0.000000 0.961312 1.556387 0.000000 3.198841 2.291054 3.695702 0.000000 4.361656 3.650757 4.909928 1.737660 0.000000 4.197779 3.677031 4.782673 2.305593 0.986642 0.000000 4.347052 4.206591 4.937991 3.688460 2.706406 1.721227 0.000000 4.870147 4.801033 5.326592 4.339734 3.286702 2.337568 0.961391 0.000000 5.175144 4.445988 5.785942 2.420619 0.960787 1.557950 3.135049 3.738292 0.000000 3.641736 3.684504 4.256059 3.723717 3.187608 2.280130 0.986619 1.554547 3.741902 0.000000 2.705331 1.720544 3.124079 0.985434 2.718700 3.197332 4.385107 5.034343 3.383755 4.230514 0.000000 3.298226 2.346742 3.778696 1.558632 3.172146 3.761920 5.027934 5.759298 3.619501 4.893825 0.960977 0.000000 2.703123 3.181884 3.292722 4.241659 4.368424 3.649537 2.703855 3.111073 5.035402 1.719880 4.369375 5.010355 0.000000 1.718627 2.279788 2.342025 3.716449 4.219651 3.683860 3.178588 3.653689 4.970682 2.277755 3.658490 4.306535 0.986762 0.000000 3.129196 3.678220 3.793651 4.842225 5.009641 4.304914 3.317480 3.795896 5.579631 2.359239 4.913421 5.427378 0.961141 1.558319 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:-.5578,-2.2149,-.1666;.3718,-1.8973,-.0775;-.5861,-2.7315,-.9768;1.9532,-.2432,.0323;1.7537,1.4816,-.0374;.8061,1.754,-.0735;-.8755,2.12,-.1036;-1.236,2.5544,-.8818;2.1927,2.1114,.5403;-1.4287,1.3153,.0369;1.9517,-1.2284,.0529;2.5135,-1.4853,.789;-2.2845,-.1677,.1997;-1.696,-.9467,.0564;-2.7911,-.3559,.9945; 2.0599699 2.0506171 1.0489049 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= 9.23D-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 -382.366847108439 -382.366847108 1 3.811495732018e+02 -1.312580569837e+03 3.451768811689e+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 7.7125 160.76 0.0282 0.000 25 26 0.66336 25 27 -0.19118 -382.083417673 2 Singlet-A 7.8940 157.06 0.0339 0.000 23 26 0.18664 23 28 0.11288 24 26 0.61812 24 27 0.11615 24 28 0.12406 3 Singlet-A 7.9075 156.79 0.0677 0.000 22 28 -0.11265 23 26 0.62898 23 27 0.11634 24 26 -0.18971 4 Singlet-A 7.9189 156.57 0.0438 0.000 22 26 0.64644 22 27 0.14336 23 28 -0.12486 5 Singlet-A 8.0125 154.74 0.1103 0.000 21 26 0.63112 21 27 -0.17000 25 28 -0.17594 25 30 -0.10757 6 Singlet-A 8.6424 143.46 0.0019 0.000 21 30 0.13607 25 26 0.22720 25 27 0.61259 25 28 -0.13860 7 Singlet-A 8.6866 142.73 0.0040 0.000 20 26 -0.25809 21 26 0.19600 21 27 0.17994 22 27 0.10211 23 27 -0.11401 23 28 -0.12518 24 28 -0.10030 25 27 0.10822 25 28 0.46799 25 30 0.17260 8 Singlet-A 8.7559 141.60 0.0049 0.000 22 26 -0.13756 22 27 0.27238 22 29 -0.15067 23 27 -0.19430 23 29 0.11470 24 26 -0.20504 24 27 0.46030 24 29 -0.12576 25 28 -0.12855 9 Singlet-A 8.7643 141.46 0.0050 0.000 21 26 0.16917 22 26 0.11259 22 27 -0.15976 23 27 0.22151 23 28 0.27634 24 26 -0.12663 24 27 0.19178 24 28 0.32623 24 29 0.12024 24 30 -0.14447 25 28 0.22670 25 30 0.11670 10 Singlet-A 8.7937 140.99 0.0042 0.000 22 26 0.12615 22 28 0.34426 22 29 -0.15765 23 26 0.21357 23 27 -0.19447 23 28 0.34799 23 29 -0.18696 24 28 -0.24285 25 28 0.10037 11 Singlet-A 8.9148 139.08 0.0045 0.000 20 26 0.28249 21 28 0.10192 22 27 0.19760 22 28 0.16901 23 27 0.42649 23 28 -0.17750 24 27 0.20314 24 28 -0.21694 25 28 0.10820 12 Singlet-A 8.9335 138.79 0.0230 0.000 20 26 0.18076 21 27 -0.28063 22 27 0.38776 23 27 -0.10189 24 27 -0.27821 24 28 0.24562 25 28 0.21663 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 -0.13667 21 27 0.34199 22 27 0.33746 23 27 0.23318 23 28 0.27253 24 27 -0.21789 25 28 -0.19645 14 Singlet-A 8.9751 138.14 0.0038 0.000 20 26 0.13685 21 27 0.30120 22 28 0.36642 23 27 -0.16765 23 28 -0.23421 24 28 0.34322 15 Singlet-A 9.0267 137.35 0.0132 0.000 20 26 0.38999 21 27 0.19520 21 28 0.30570 22 28 -0.34320 23 27 -0.18005 24 28 -0.10738 16 Singlet-A 9.0737 136.64 0.0079 0.000 20 26 -0.30310 21 27 -0.11560 21 28 0.56285 21 30 0.11116 25 27 -0.12703 17 Singlet-A 9.4632 131.02 0.0155 0.000 20 27 0.12768 21 27 -0.24533 24 29 0.13931 25 28 -0.15548 25 29 0.16623 25 30 0.53957 18 Singlet-A 9.4967 130.55 0.0017 0.000 22 27 0.17807 22 29 0.23185 22 30 -0.11912 23 27 -0.10750 23 29 -0.30059 24 27 0.14127 24 29 0.40532 24 30 -0.17992 25 29 -0.10354 25 30 -0.17120 19 Singlet-A 9.5214 130.22 0.0153 0.000 19 26 0.13404 20 28 0.12791 22 28 0.19771 22 29 0.34836 22 30 0.10469 23 28 0.12160 23 29 0.41818 24 28 -0.14838 24 30 -0.21345 20 Singlet-A 9.5462 129.88 0.0018 0.000 22 29 0.39068 22 30 -0.17543 23 28 0.20185 23 30 0.31365 24 27 0.13413 24 28 0.10162 24 29 -0.15316 24 30 0.28243 25 29 0.13175 PT1685.600S Fri Apr 21 22:59:36 2023 -19.12472 -19.12352 -19.12322 -19.12296 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54000 -0.53801 -0.53413 -0.53262 -0.43302 -0.43028 -0.38866 -0.38670 -0.35900 -0.32627 -0.32200 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06571 0.06739 0.11453 0.12284 0.12706 0.12925 0.14401 0.14968 0.16050 0.17322 0.18708 0.20382 0.20592 0.21202 0.22814 0.23624 0.24394 0.24952 0.27618 0.28237 0.29029 0.29519 0.29893 0.30922 0.33118 0.34983 0.37108 0.48632 0.48944 0.49531 0.50910 0.51200 0.56614 0.59183 0.59496 0.62652 0.63238 0.89006 0.93771 0.94680 0.95733 0.97108 0.98633 1.02611 1.02944 1.03238 1.03754 1.07330 1.07702 1.07753 1.08360 1.11739 1.23753 1.25973 1.26921 1.28792 1.29395 1.29713 1.30124 1.32601 1.35637 1.35972 1.36705 1.39364 1.41446 1.42570 1.45409 1.54176 1.58420 1.59842 1.61284 1.61932 1.70234 1.74863 1.76193 1.77820 1.80652 2.01745 2.02395 2.02691 2.02768 2.03297 2.30689 2.30905 2.31529 2.31651 2.32650 2.46094 2.49018 2.49356 2.50121 2.50735 2.67777 2.68339 2.70002 2.73364 2.73802 3.10280 3.10882 3.11246 3.11662 3.12225 3.13682 3.14023 3.17819 3.18467 3.20342 3.29683 3.30657 3.31244 3.31413 3.32160 3.65145 3.68834 3.70624 3.72543 3.74767 3.88263 3.88857 3.89484 3.90736 3.91150 4.95043 4.97097 4.97533 4.97762 4.98759 5.37702 5.38169 5.38809 5.39317 5.40495 5.65042 5.65646 5.65974 5.67035 5.67573 49.85580 49.85919 49.90847 49.91064 49.92345 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 -0.699986 0.432328 0.268302 0.436335 -0.704559 0.430578 -0.694103 0.266219 0.270446 0.428876 -0.700832 0.267168 -0.701405 0.431753 0.268881 -0.00000 0.2172 0.1226 0.9470 0.9792 -29.6127 -29.7070 -30.0459 0.7016 4.7598 0.1231 0.1758 0.0815 -0.2573 0.7016 4.7598 0.1231 5.9390 4.6435 0.3106 5.1200 2.1289 26.3102 -4.4511 -2.7260 -14.3645 4.0925 -527.9426 -532.5886 -39.7606 5.8720 7.3338 9.3795 13.5787 2.7882 0.2490 -162.2421 -83.1201 -81.0915 -12.1829 43.5857 -2.3219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668471 RMSD=9.021e-10 PG=C01 [X(H10O5)] 0 -0.9907052638 1.0786991244 1.6802929948 0 -1.0285136812 0.104606465 1.5294052023 0 -1.9035371274 1.3771325107 1.7226751688 0 -0.6189855432 -1.7778498466 0.2894168186 0 0.1660157654 -1.9350776046 -1.2528268457 0 0.5233041713 -1.0783287104 -1.5871761866 0 1.1324477102 0.4598327561 -2.0621773047 0 0.7737081094 0.8700463526 -2.8542019941 0 0.8200300893 -2.6035096413 -1.4732274805 0 1.0369659902 1.1298735096 -1.3443012646 0 -1.0515220855 -1.5736483388 1.1509821837 0 -0.7031426824 -2.2052685693 1.7859341631 0 0.7344158315 2.2273084801 -0.0550822387 0 0.0937182439 1.8565931861 0.5974326705 0 1.4606399216 2.5917941909 0.4582792648 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:-.9907,1.0787,1.6803;-1.0285,.1046,1.5294;-1.9035,1.3771,1.7227;-.619,-1.7778,.2894;.166,-1.9351,-1.2528;.5233,-1.0783,-1.5872;1.1324,.4598,-2.0622;.7737,.87,-2.8542;.82,-2.6035,-1.4732;1.037,1.1299,-1.3443;-1.0515,-1.5736,1.151;-.7031,-2.2053,1.7859;.7344,2.2273,-.0551;.0937,1.8566,.5974;1.4606,2.5918,.4583; 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/ CONF28 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 25 203.8967635140 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) -0.0094951557 0.000000 0.986435 0.000000 0.961312 1.556387 0.000000 3.198841 2.291054 3.695702 0.000000 4.361656 3.650757 4.909928 1.737660 0.000000 4.197779 3.677031 4.782673 2.305593 0.986642 0.000000 4.347052 4.206591 4.937991 3.688460 2.706406 1.721227 0.000000 4.870147 4.801033 5.326592 4.339734 3.286702 2.337568 0.961391 0.000000 5.175144 4.445988 5.785942 2.420619 0.960787 1.557950 3.135049 3.738292 0.000000 3.641736 3.684504 4.256059 3.723717 3.187608 2.280130 0.986619 1.554547 3.741902 0.000000 2.705331 1.720544 3.124079 0.985434 2.718700 3.197332 4.385107 5.034343 3.383755 4.230514 0.000000 3.298226 2.346742 3.778696 1.558632 3.172146 3.761920 5.027934 5.759298 3.619501 4.893825 0.960977 0.000000 2.703123 3.181884 3.292722 4.241659 4.368424 3.649537 2.703855 3.111073 5.035402 1.719880 4.369375 5.010355 0.000000 1.718627 2.279788 2.342025 3.716449 4.219651 3.683860 3.178588 3.653689 4.970682 2.277755 3.658490 4.306535 0.986762 0.000000 3.129196 3.678220 3.793651 4.842225 5.009641 4.304914 3.317480 3.795896 5.579631 2.359239 4.913421 5.427378 0.961141 1.558319 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:-.5578,-2.2149,-.1666;.3718,-1.8973,-.0775;-.5861,-2.7315,-.9768;1.9532,-.2432,.0323;1.7537,1.4816,-.0374;.8061,1.754,-.0735;-.8755,2.12,-.1036;-1.236,2.5544,-.8818;2.1927,2.1114,.5403;-1.4287,1.3153,.0369;1.9517,-1.2284,.0529;2.5135,-1.4853,.789;-2.2845,-.1677,.1997;-1.696,-.9467,.0564;-2.7911,-.3559,.9945; 2.0599699 2.0506171 1.0489049 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 -382.370957010196 -382.382452816437 -0.011495806241 -382.382520443827 -0.000067627390 -382.382554580971 -0.000034137143 -382.382564693589 -0.000010112619 -382.382564752532 -0.000000058943 -382.382564754556 -0.000000002024 -382.382564755455 -0.000000000899 -382.382564755507 -0.000000000052 -382.382564756 9 3.811080893838e+02 -1.312613391344e+03 3.452354688467e+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. PT379.700S Fri Apr 21 23:01:26 2023 -19.12412 -19.12295 -19.12257 -19.12234 -19.12171 -1.02391 -1.01488 -1.01402 -0.99908 -0.99809 -0.54309 -0.53813 -0.53614 -0.53238 -0.53080 -0.43273 -0.42995 -0.38861 -0.38664 -0.35938 -0.32616 -0.32184 -0.32105 -0.32034 -0.31524 0.00474 0.03537 0.03736 0.06433 0.06644 0.11422 0.12348 0.12678 0.12870 0.14261 0.14849 0.15940 0.17190 0.18590 0.20076 0.20376 0.20694 0.22549 0.23480 0.24217 0.24762 0.26885 0.27467 0.28805 0.29221 0.29557 0.30371 0.32407 0.34395 0.36318 0.46507 0.47211 0.47615 0.48978 0.49316 0.52528 0.55834 0.56114 0.57558 0.58710 0.58819 0.60646 0.61482 0.63700 0.66219 0.69582 0.69992 0.71492 0.76722 0.77967 0.79011 0.80242 0.81237 0.82021 0.83652 0.84841 0.85241 0.86791 0.86924 0.89064 0.91281 0.93202 0.94134 0.94483 0.95486 1.00170 1.01377 1.02855 1.03439 1.05370 1.07931 1.08692 1.10030 1.11667 1.12238 1.13245 1.13415 1.14608 1.14963 1.15912 1.18193 1.19139 1.19485 1.20487 1.25062 1.26641 1.28141 1.29568 1.30732 1.33222 1.36163 1.38449 1.44086 1.47866 1.48674 1.49630 1.52024 1.55883 1.56650 1.57938 1.59020 1.60519 1.65042 1.67737 1.70534 1.75740 1.80638 1.86805 1.88382 1.89393 2.16725 2.17551 2.18656 2.20782 2.21335 2.67862 2.69731 2.70334 2.72667 2.75078 2.76638 2.77239 2.83157 2.83893 2.87687 3.02827 3.11179 3.13202 3.14129 3.15213 3.16318 3.16456 3.20561 3.28503 3.29026 3.31383 3.32702 3.33028 3.33725 3.35458 3.38879 3.40924 3.41780 3.42293 3.43051 3.51520 3.51630 3.53377 3.53941 3.54927 3.75833 3.77080 3.79322 3.79850 3.82594 3.98115 3.99230 3.99655 4.01409 4.01762 4.12253 4.14731 4.18795 4.21212 4.25668 4.27616 4.28231 4.30553 4.31876 4.35132 4.63173 4.63968 4.64728 4.64957 4.65439 4.81240 4.82334 4.84415 4.84519 4.87817 5.08248 5.08840 5.10281 5.11074 5.11252 5.12207 5.14720 5.17535 5.19154 5.20078 5.25206 5.25690 5.26520 5.26852 5.27798 5.37963 5.38830 5.39055 5.41787 5.42866 5.46574 5.48152 5.48617 5.50193 5.50805 5.54552 5.57852 5.58262 5.58700 5.59172 5.59643 5.61951 5.62903 5.70347 5.70701 5.78190 5.78414 5.79871 5.85684 5.86832 6.92337 6.93115 6.97558 6.99130 7.00286 7.00369 7.00876 7.04747 7.06273 7.09052 14.36666 14.37193 14.37514 14.37964 14.38082 14.39229 14.40576 14.40956 14.41969 14.42405 14.43656 14.43860 14.44687 14.45360 14.46913 14.65410 14.65644 14.65774 14.66414 14.66992 15.06357 15.06554 15.06732 15.06928 15.07805 49.98993 49.99944 50.01271 50.01717 50.01860 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 -0.712418 0.481466 0.231079 0.466676 -0.697265 0.474378 -0.709818 0.231037 0.225454 0.478810 -0.695656 0.226206 -0.710610 0.480846 0.229817 -0.00000 0.2023 0.1060 0.8685 0.8980 -29.3754 -29.4696 -29.9489 0.6545 4.4776 0.1260 0.2226 0.1284 -0.3509 0.6545 4.4776 0.1260 5.6761 4.4515 0.2540 4.9026 2.0266 25.1550 -4.3172 -2.6762 -13.7439 4.0017 -526.0843 -530.3505 -39.3415 5.5941 6.6434 9.1259 13.4843 2.5665 0.2081 -162.0171 -82.6645 -80.7122 -11.9654 42.2789 -2.3381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825648 RMSD=3.464e-09 Dipole=0.2856342,-0.1535972,0.1401512 Quadrupole=-1.7676944,1.6293329,0.1383616,-2.6357331,-0.2802939,-1.2062719 PG=C01 [X(H10O5)] 0 -0.9907052638 1.0786991244 1.6802929948 0 -1.0285136812 0.104606465 1.5294052023 0 -1.9035371274 1.3771325107 1.7226751688 0 -0.6189855432 -1.7778498466 0.2894168186 0 0.1660157654 -1.9350776046 -1.2528268457 0 0.5233041713 -1.0783287104 -1.5871761866 0 1.1324477102 0.4598327561 -2.0621773047 0 0.7737081094 0.8700463526 -2.8542019941 0 0.8200300893 -2.6035096413 -1.4732274805 0 1.0369659902 1.1298735096 -1.3443012646 0 -1.0515220855 -1.5736483388 1.1509821837 0 -0.7031426824 -2.2052685693 1.7859341631 0 0.7344158315 2.2273084801 -0.0550822387 0 0.0937182439 1.8565931861 0.5974326705 0 1.4606399216 2.5917941909 0.4582792648