Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF6 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:-.31,.7778,2.0872;-.7751,-.0195,1.7354;-.987,1.3328,2.4757;-1.1288,-1.5032,.1364;-.448,-1.698,-1.3763;.14,-.9361,-1.6035;1.1693,.3404,-1.9109;.8587,.8992,-2.6248;.1113,-2.4748,-1.4235;1.2213,.9288,-1.1179;-1.5489,-1.329,1.0144;-2.4844,-1.2314,.8314;1.2218,1.9077,.2344;.6291,1.5199,.9239;2.0895,1.9451,.6399; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070862/Gau-93428.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070862/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF6/o #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/ CONF6 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 0.9878 0.9578 1.6691 1.6832 1.6703 0.9888 0.9889 0.9583 1.6684 0.9583 0.9888 1.6694 0.9583 0.9885 0.9585 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 15 106.2183 112.0635 115.0064 111.1364 112.1492 105.4429 112.5431 109.8744 105.5159 108.7962 116.8338 105.2516 109.5624 111.4591 105.2499 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 -2 175.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7616 177.9134 177.5297 178.1771 181.8995 177.0466 177.9454 181.8391 183.2012 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 15 137.7193 19.9311 12.5361 -105.2521 -6.3749 -125.1227 -128.3957 112.8565 -113.1109 4.277 126.1369 -116.4752 -10.5238 114.2057 107.4907 -127.7798 0.293 116.4098 120.9219 -122.9612 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 260 175 207.2980212575 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= 6.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 26 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00079 0.00275 0.00346 0.00476 0.01156 0.01252 0.01510 0.01670 0.01985 0.02311 0.02485 0.02569 0.02837 0.03193 0.03601 0.05305 0.06491 0.07426 0.07760 0.08002 0.08648 0.09051 0.09416 0.10513 0.11372 0.12458 0.13985 0.16934 0.47973 0.48487 0.49680 0.49801 0.53765 0.55853 0.55919 0.56016 0.56077 0.63939 -2.49673067e-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 1.86222 1.81599 3.25166 3.28372 3.25269 1.86451 1.86442 1.81678 3.25036 1.81629 1.86469 3.24795 1.81563 1.86409 1.81662 1.85704 1.96921 2.08399 1.95183 2.06676 1.84780 2.10659 1.94965 1.85453 1.96690 2.18199 1.85444 1.95566 2.07904 1.85137 3.02639 3.07635 3.06291 3.05875 3.06992 3.11693 3.12087 3.09337 3.16165 3.15522 2.23902 -0.03932 -0.06388 -2.34222 0.22284 -2.05360 -1.96820 2.03854 -1.93359 0.25733 2.10480 -1.98746 -0.12988 2.30429 2.01605 -1.83296 -0.29786 1.86271 2.01068 -2.11194 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00015 -0.00000 -0.00098 -0.00025 -0.00209 0.00026 0.00028 0.00006 -0.00120 0.00001 0.00022 -0.00096 0.00004 0.00010 0.00004 0.00049 0.00257 0.00483 0.00123 0.00109 -0.00002 0.00114 -0.00030 0.00014 -0.00028 -0.00186 -0.00018 0.00091 -0.00109 -0.00021 -0.00051 -0.00100 0.00010 0.00080 -0.00138 -0.00098 -0.00058 0.00097 -0.00164 0.00062 0.02407 0.02696 0.01430 0.01719 -0.01428 -0.01296 -0.02227 -0.02095 -0.00237 -0.00144 -0.00485 -0.00392 -0.00755 -0.01123 -0.00562 -0.00930 0.00800 0.00764 0.01012 0.00976 -0.00015 0.00001 0.00103 0.00044 0.00217 -0.00026 -0.00024 -0.00005 0.00112 -0.00000 -0.00020 0.00095 -0.00004 -0.00010 -0.00003 -0.00053 -0.00221 -0.00489 -0.00128 -0.00087 -0.00003 -0.00176 0.00040 -0.00015 0.00015 0.00162 0.00018 -0.00121 0.00093 0.00016 0.00029 0.00094 0.00008 -0.00074 0.00137 0.00106 0.00062 -0.00074 0.00160 -0.00053 -0.02408 -0.02648 -0.01450 -0.01690 0.01427 0.01344 0.02187 0.02104 0.00245 0.00104 0.00460 0.00319 0.00809 0.01133 0.00622 0.00946 -0.00780 -0.00793 -0.01066 -0.01079 0.00000 0.00001 0.00005 0.00020 0.00008 0.00000 0.00004 0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00040 -0.00004 -0.00004 0.00021 -0.00004 -0.00062 0.00010 -0.00001 -0.00011 -0.00024 -0.00001 -0.00030 -0.00016 -0.00005 -0.00020 -0.00004 0.00019 0.00007 0.00002 0.00007 0.00004 0.00023 -0.00003 0.00009 -0.00001 0.00048 -0.00020 0.00028 -0.00001 0.00047 -0.00039 0.00009 0.00008 -0.00041 -0.00025 -0.00073 0.00053 0.00009 0.00060 0.00016 0.00020 -0.00029 -0.00053 -0.00102 1.86222 1.81600 3.25171 3.28392 3.25277 1.86451 1.86446 1.81679 3.25028 1.81629 1.86471 3.24794 1.81564 1.86409 1.81663 1.85702 1.96961 2.08395 1.95179 2.06697 1.84775 2.10597 1.94975 1.85452 1.96679 2.18176 1.85443 1.95536 2.07888 1.85132 3.02619 3.07631 3.06310 3.05881 3.06994 3.11701 3.12092 3.09360 3.16162 3.15531 2.23901 -0.03885 -0.06408 -2.34194 0.22283 -2.05313 -1.96859 2.03863 -1.93351 0.25693 2.10456 -1.98819 -0.12935 2.30438 2.01665 -1.83280 -0.29765 1.86242 2.01015 -2.11296 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000910 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.240052e-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 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 0.9854 0.961 1.7207 1.7377 1.7212 0.9867 0.9866 0.9614 1.72 0.9611 0.9868 1.7187 0.9608 0.9864 0.9613 -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 15 106.4003 112.8275 119.4038 111.8319 118.4169 105.871 120.6987 111.7069 106.2568 112.6953 125.0189 106.2514 112.0508 119.1202 106.0759 -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 -2 173.3995 -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 = 0.0 176.2621 175.4919 175.2533 175.8936 178.5872 178.8129 177.2369 181.1494 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 14 128.2863 -2.253 -3.6601 -134.1993 12.768 -117.6628 -112.7696 116.7996 -110.7864 14.7441 120.5963 -113.8731 -7.4415 132.0261 115.5114 -105.021 -17.0659 106.7252 115.2036 -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) -0.0099320760 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:-.31,.7778,2.0872;-.7751,-.0195,1.7354;-.987,1.3328,2.4757;-1.1288,-1.5032,.1364;-.448,-1.698,-1.3763;.14,-.9361,-1.6035;1.1693,.3404,-1.9109;.8587,.8992,-2.6248;.1113,-2.4748,-1.4235;1.2213,.9288,-1.1179;-1.5489,-1.329,1.0144;-2.4844,-1.2315,.8314;1.2218,1.9077,.2344;.6291,1.5199,.9239;2.0895,1.9451,.6399; 0.000000 0.987828 0.000000 0.957814 1.556191 0.000000 3.111127 2.209840 3.679087 0.000000 4.259648 3.550696 4.931000 1.670274 0.000000 4.094050 3.581367 4.801898 2.226835 0.988856 0.000000 4.285354 4.148029 4.987665 3.587736 2.656438 1.668391 0.000000 4.856279 4.746058 5.441491 4.164851 3.164110 2.219868 0.958312 0.000000 4.804365 4.097952 5.559528 2.217021 0.958329 1.549487 3.046731 3.658636 0.000000 3.555291 3.609220 4.237171 3.607079 3.123058 2.209746 0.988818 1.550193 3.593088 0.000000 2.669115 1.683217 3.088099 0.988774 2.657757 3.140066 4.328127 4.899470 3.164239 4.161482 0.000000 3.215947 2.282039 3.394351 1.547402 3.039516 3.592115 4.831197 5.259378 3.656236 4.711521 0.958269 0.000000 2.656251 3.155125 3.198820 4.143583 4.287636 3.554653 2.657352 3.053547 4.815438 1.669425 4.331375 4.893501 0.000000 1.669076 2.236130 2.248287 3.584665 4.099552 3.557980 3.117563 3.609910 4.662242 2.206595 3.587180 4.156016 0.988451 0.000000 3.035555 3.642242 3.634519 4.743618 4.876086 4.139433 3.150920 3.642409 5.263714 2.208281 4.908900 5.572034 0.958506 1.547312 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:.7462,2.1078,-.1333;1.3515,1.3284,-.0897;1.0588,2.7265,.5277;1.692,-.8543,-.0312;.6387,-2.15,-.0703;-.3006,-1.848,-.0046;-1.8693,-1.2821,.0445;-2.3222,-1.5246,.8535;.6936,-2.6355,-.8947;-1.8707,-.2934,.0267;2.2845,-.0662,.0435;2.7646,-.1887,.8637;-1.8003,1.3744,.0486;-.8565,1.6662,.0157;-2.2085,1.7528,-.7317; 2.1602668 2.1147222 1.0849877 -19.12584 -19.12486 -19.12465 -19.12412 -19.12372 -1.03194 -1.02112 -1.02062 -1.00266 -1.00167 -0.54661 -0.54122 -0.53931 -0.53853 -0.53630 -0.43796 -0.43526 -0.39320 -0.38941 -0.36296 -0.32853 -0.32394 -0.32359 -0.32250 -0.31691 0.00322 0.03542 0.03857 0.06661 0.06887 0.11069 0.12097 0.12919 0.13095 0.14470 0.15196 0.16462 0.17181 0.18250 0.19832 0.20326 0.21537 0.22790 0.23556 0.24383 0.25011 0.27368 0.28460 0.30015 0.30340 0.30747 0.32401 0.34362 0.36426 0.38335 0.47318 0.48536 0.48811 0.51299 0.51972 0.57598 0.58090 0.58168 0.63546 0.63935 0.87675 0.92972 0.93743 0.95704 0.95754 0.97877 1.02397 1.02800 1.02955 1.03274 1.08423 1.08802 1.09529 1.09887 1.11202 1.20800 1.24188 1.26440 1.27817 1.28930 1.30398 1.30807 1.32645 1.37151 1.37532 1.38911 1.39566 1.41130 1.43672 1.45895 1.56646 1.59007 1.60499 1.62339 1.62858 1.68868 1.76345 1.76753 1.78450 1.81252 2.01449 2.02248 2.02455 2.02850 2.03824 2.28355 2.31698 2.31857 2.33962 2.34362 2.51807 2.52370 2.54765 2.56417 2.59004 2.68801 2.69387 2.72296 2.75655 2.76364 3.09426 3.10369 3.11465 3.11535 3.12961 3.13475 3.14716 3.17887 3.19069 3.20684 3.29925 3.30908 3.31434 3.32341 3.33676 3.62794 3.66628 3.71096 3.73095 3.76566 3.88748 3.89742 3.90390 3.91749 3.92461 4.95561 4.97480 4.97954 4.98921 5.00134 5.35780 5.36284 5.40515 5.40937 5.43368 5.66467 5.67540 5.67609 5.68060 5.68569 49.86179 49.86351 49.91844 49.91939 49.93546 1-A. -0.0181 0.2991 1.1306 1.1697 -31.9548 -30.5356 -30.6091 0.5780 4.3033 2.4851 -0.9217 0.4976 0.4241 0.5780 4.3033 2.4851 -2.4172 8.6045 1.0102 2.1514 1.9508 14.5575 0.0682 -3.9520 -2.2919 19.1911 -539.4792 -503.4320 -37.3204 -2.2101 37.4533 12.2706 48.5100 3.9095 2.4023 -171.3032 -81.8308 -84.8248 -25.5063 4.5707 -1.3437 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; 0.000000 0.985446 0.000000 0.960980 1.558637 0.000000 3.197573 2.305639 3.762196 0.000000 4.385476 3.688490 5.028357 1.721247 0.000000 4.231112 3.723836 4.894235 2.280165 0.986609 0.000000 4.370108 4.241803 5.010628 3.649654 2.703962 1.720017 0.000000 4.914227 4.842479 5.427701 4.305534 3.318532 2.360129 0.961137 0.000000 5.033266 4.338595 5.758481 2.337086 0.961400 1.554503 3.110871 3.796909 0.000000 3.659180 3.716508 4.306849 3.683761 3.178341 2.277632 0.986751 1.558351 3.652502 0.000000 2.718753 1.737668 3.172193 0.986655 2.706433 3.187625 4.368483 5.009992 3.286188 4.219565 0.000000 3.383635 2.420480 3.619324 1.557944 3.135009 3.741477 5.034782 5.579255 3.738349 4.970033 0.960791 0.000000 2.705468 3.198346 3.298404 4.197091 4.346293 3.641328 2.703217 3.129526 4.867759 1.718741 4.361005 5.174230 0.000000 1.720703 2.290767 2.346907 3.676884 4.206519 3.684768 3.182484 3.678957 4.799330 2.280382 3.650519 4.445530 0.986433 0.000000 3.124403 3.695478 3.779150 4.781928 4.936905 4.255513 3.292952 3.793973 5.323567 2.342286 4.909397 5.785243 0.961311 1.556387 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9798,1.1834,.0529;1.9582,.1984,.0328;2.547,1.4274,.7892;.7655,-1.7719,-.0736;-.924,-2.0992,-.1047;-1.4587,-1.2822,.0369;-2.2802,.22,.2011;-2.7824,.4204,.9957;-1.2936,-2.5234,-.8843;-1.674,.9851,.0571;1.7191,-1.5213,-.0368;2.143,-2.1608,.5417;-.5068,2.2266,-.1674;.4155,1.8882,-.0781;-.5234,2.7433,-.9779; 2.0604000 2.0500244 1.0489783 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 -7.10350721e-03 1.17676578e-01 4.44821355e-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 0.002697208 0.000503071 -0.000353773 -0.001285507 -0.001153066 0.000529420 -0.002472145 0.001745157 0.002348750 -0.000461830 -0.000485764 -0.001567635 -0.001969517 0.000139127 0.001150503 0.001315949 0.000315199 -0.000935266 -0.000099884 -0.002281081 0.000123039 -0.000121319 0.002269580 -0.003293292 0.001748717 -0.003439848 -0.001305392 0.000261635 0.001717290 0.000442259 0.001583051 0.000044923 0.001915875 -0.003663500 -0.000640047 -0.000238467 -0.000612942 -0.000030733 -0.002087005 -0.000255046 -0.000000493 0.001547503 0.003335131 0.001296686 0.001723482 0.003663500 0.001636424 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 0 1 -382.366713680912 -382.366853952289 -0.000140271377 -382.366854984187 -0.000001031898 -382.366845955195 0.000009028992 -382.366845804999 0.000000150196 -382.366846061212 -0.000000256213 -382.366846061318 -0.000000000105 -382.366846061388 -0.000000000070 -382.366846061401 -0.000000000013 -382.366846061 9 3.811494513645e+02 -1.312576577576e+03 3.451749058839e+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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4981.100S Fri Apr 21 23:55:12 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 -0.706477 0.445137 0.264053 0.432616 -0.703785 0.437464 -0.698509 0.264346 0.264928 0.432244 -0.696736 0.261663 -0.692600 0.432749 0.262909 -0.00000 -19.12471 -19.12353 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38866 -0.38671 -0.35901 -0.32625 -0.32202 -0.32099 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12288 0.12706 0.12923 0.14402 0.14966 0.16046 0.17323 0.18712 0.20379 0.20595 0.21197 0.22820 0.23624 0.24392 0.24952 0.27611 0.28234 0.29027 0.29519 0.29892 0.30919 0.33131 0.34972 0.37108 0.48634 0.48943 0.49527 0.50913 0.51198 0.56619 0.59187 0.59494 0.62648 0.63239 0.89007 0.93777 0.94679 0.95735 0.97105 0.98635 1.02611 1.02945 1.03236 1.03754 1.07331 1.07697 1.07750 1.08361 1.11734 1.23746 1.25987 1.26922 1.28790 1.29385 1.29713 1.30113 1.32600 1.35632 1.35969 1.36699 1.39361 1.41449 1.42579 1.45415 1.54173 1.58424 1.59835 1.61277 1.61930 1.70231 1.74854 1.76196 1.77824 1.80648 2.01742 2.02393 2.02696 2.02763 2.03297 2.30696 2.30899 2.31524 2.31650 2.32649 2.46102 2.49008 2.49340 2.50102 2.50753 2.67777 2.68334 2.70002 2.73360 2.73802 3.10276 3.10878 3.11246 3.11662 3.12219 3.13682 3.14023 3.17811 3.18473 3.20344 3.29682 3.30654 3.31248 3.31408 3.32161 3.65151 3.68828 3.70624 3.72545 3.74761 3.88258 3.88855 3.89480 3.90738 3.91150 4.95050 4.97089 4.97528 4.97768 4.98759 5.37708 5.38170 5.38810 5.39310 5.40492 5.65041 5.65640 5.65969 5.67032 5.67569 49.85578 49.85919 49.90845 49.91062 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 -0.700785 0.436296 0.267162 0.430573 -0.694005 0.428861 -0.701476 0.268947 0.266179 0.431752 -0.704550 0.270439 -0.700003 0.432300 0.268309 -0.00000 8.37020922e-02 -4.85744525e-02 3.72419845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2127 -0.1235 0.9466 0.9780 -29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304 0.1343 0.0987 -0.2330 -0.7121 4.7617 -0.2304 5.7650 -4.9244 0.3009 5.1236 -1.9896 26.1085 -4.4002 2.8098 -14.1358 -5.0275 -528.6423 -531.8566 -39.7853 -4.9826 8.2573 -10.5321 -16.5590 2.7908 -0.2973 -162.5272 -82.9687 -81.0909 13.9887 42.6326 2.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668461 2.238E-9 6.349E-6 2.8582052,-0.2988728,-2.5593324,-0.4456932,-1.7624212,1.4684425 C01 [X(H10O5)] -0.3386895 0.1615171 -0.0852275 -0.000005293 -0.000002848 -0.000012531 0.000003203 0.000007400 0.000012715 0.000003645 -0.000001369 -0.000001231 -0.000002696 0.000011076 0.000002425 0.000010320 -0.000009153 0.000008543 -0.000006950 0.000000159 -0.000002259 0.000009466 0.000001590 0.000014325 -0.000006784 -0.000007104 -0.000001050 -0.000004672 0.000004004 -0.000007767 -0.000003713 -0.000001621 -0.000003359 0.000000385 -0.000003951 -0.000008722 0.000001807 0.000000630 0.000001892 0.000005382 0.000003757 0.000010249 -0.000003460 -0.000005047 -0.000010175 -0.000000640 0.000002479 -0.000003056 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF6 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; Optimization 5H2O-solo/ CONF6 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/CONF6/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 0.9854 0.961 1.7207 1.7377 1.7212 0.9867 0.9866 0.9614 1.72 0.9611 0.9868 1.7187 0.9608 0.9864 0.9613 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 15 106.4003 112.8275 119.4038 111.8319 118.4169 105.871 120.6987 111.7069 106.2568 112.6953 125.0189 106.2514 112.0508 119.1202 106.0759 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 -2 173.3995 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 176.2621 175.4919 175.2533 175.8936 178.5872 178.8129 177.2369 181.1494 180.7809 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 15 128.2863 -2.253 -3.6601 -134.1993 12.768 -117.6628 -112.7696 116.7996 -110.7864 14.7441 120.5963 -113.8731 -7.4415 132.0261 115.5114 -105.021 -17.0659 106.7252 115.2036 -121.0054 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 0.00259 0.00320 0.00418 0.00775 0.00837 0.01027 0.01211 0.01466 0.01585 0.01678 0.01764 0.02020 0.02108 0.02210 0.02359 0.02372 0.02390 0.02533 0.02651 0.02704 0.06911 0.07188 0.07222 0.07348 0.07868 0.43981 0.44116 0.45151 0.45823 0.46157 0.54209 0.54244 0.54304 0.54340 0.54422 Angle between quadratic step and forces= 69.51 degrees. 1 2 0.00112159 0.00000092 0.00000076 0.00000012 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 1.86222 1.81599 3.25166 3.28372 3.25269 1.86451 1.86442 1.81678 3.25036 1.81629 1.86469 3.24795 1.81563 1.86409 1.81662 1.85704 1.96921 2.08399 1.95183 2.06676 1.84780 2.10659 1.94965 1.85453 1.96690 2.18199 1.85444 1.95566 2.07904 1.85137 3.02639 3.07635 3.06291 3.05875 3.06992 3.11693 3.12087 3.09337 3.16165 3.15522 2.23902 -0.03932 -0.06388 -2.34222 0.22284 -2.05360 -1.96820 2.03854 -1.93359 0.25733 2.10480 -1.98746 -0.12988 2.30429 2.01605 -1.83296 -0.29786 1.86271 2.01068 -2.11194 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00019 0.00006 -0.00005 -0.00002 0.00002 -0.00002 -0.00021 0.00001 0.00000 -0.00009 -0.00001 -0.00000 -0.00001 0.00001 0.00049 -0.00010 -0.00030 0.00098 0.00005 -0.00128 0.00055 -0.00005 0.00003 -0.00000 0.00002 -0.00071 0.00020 0.00006 -0.00028 -0.00002 0.00027 0.00004 0.00029 0.00027 -0.00006 0.00029 0.00027 -0.00010 -0.00103 -0.00100 -0.00115 -0.00112 0.00014 0.00024 -0.00031 -0.00020 -0.00079 -0.00146 -0.00206 -0.00272 0.00190 0.00193 0.00254 0.00257 0.00101 0.00065 -0.00039 -0.00075 -0.00003 -0.00001 -0.00019 0.00006 -0.00005 -0.00002 0.00002 -0.00002 -0.00021 0.00001 0.00000 -0.00009 -0.00001 -0.00000 -0.00001 0.00001 0.00049 -0.00010 -0.00030 0.00098 0.00005 -0.00128 0.00055 -0.00005 0.00003 -0.00000 0.00002 -0.00071 0.00020 0.00006 -0.00028 -0.00002 0.00027 0.00004 0.00029 0.00027 -0.00006 0.00029 0.00027 -0.00010 -0.00103 -0.00100 -0.00115 -0.00112 0.00014 0.00024 -0.00031 -0.00020 -0.00079 -0.00146 -0.00206 -0.00272 0.00190 0.00193 0.00254 0.00257 0.00101 0.00065 -0.00039 -0.00075 1.86219 1.81598 3.25146 3.28378 3.25264 1.86449 1.86444 1.81677 3.25015 1.81629 1.86469 3.24786 1.81563 1.86408 1.81661 1.85705 1.96971 2.08389 1.95154 2.06774 1.84785 2.10531 1.95020 1.85448 1.96693 2.18199 1.85446 1.95494 2.07924 1.85143 3.02611 3.07633 3.06318 3.05878 3.07021 3.11720 3.12081 3.09366 3.16193 3.15513 2.23799 -0.04032 -0.06503 -2.34334 0.22298 -2.05336 -1.96851 2.03834 -1.93438 0.25588 2.10275 -1.99018 -0.12798 2.30622 2.01859 -1.83039 -0.29685 1.86336 2.01029 -2.11269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.004270 0.001122 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.022653e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8948692459 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) -0.0094949797 0.000000 0.985446 0.000000 0.960980 1.558637 0.000000 3.197573 2.305639 3.762196 0.000000 4.385476 3.688490 5.028357 1.721247 0.000000 4.231112 3.723836 4.894235 2.280165 0.986609 0.000000 4.370108 4.241803 5.010628 3.649654 2.703962 1.720017 0.000000 4.914227 4.842479 5.427701 4.305534 3.318532 2.360129 0.961137 0.000000 5.033266 4.338595 5.758481 2.337086 0.961400 1.554503 3.110871 3.796909 0.000000 3.659180 3.716508 4.306849 3.683761 3.178341 2.277632 0.986751 1.558351 3.652502 0.000000 2.718753 1.737668 3.172193 0.986655 2.706433 3.187625 4.368483 5.009992 3.286188 4.219565 0.000000 3.383635 2.420480 3.619324 1.557944 3.135009 3.741477 5.034782 5.579255 3.738349 4.970033 0.960791 0.000000 2.705468 3.198346 3.298404 4.197091 4.346293 3.641328 2.703217 3.129526 4.867759 1.718741 4.361005 5.174230 0.000000 1.720703 2.290767 2.346907 3.676884 4.206519 3.684768 3.182484 3.678957 4.799330 2.280382 3.650519 4.445530 0.986433 0.000000 3.124403 3.695478 3.779150 4.781928 4.936905 4.255513 3.292952 3.793973 5.323567 2.342286 4.909397 5.785243 0.961311 1.556387 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9798,1.1834,.0529;1.9582,.1984,.0328;2.547,1.4274,.7892;.7655,-1.7719,-.0736;-.924,-2.0992,-.1047;-1.4587,-1.2822,.0369;-2.2802,.22,.2011;-2.7824,.4204,.9957;-1.2936,-2.5234,-.8843;-1.674,.9851,.0571;1.7191,-1.5213,-.0368;2.143,-2.1608,.5417;-.5068,2.2266,-.1674;.4155,1.8882,-.0781;-.5234,2.7433,-.9779; 2.0604000 2.0500244 1.0489783 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 -382.366846061401 -382.366846061 1 3.811494482639e+02 -1.312576577594e+03 3.451749090030e+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= 8.22D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.26D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.75D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.58D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.13D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 250 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. 47.117 -0.057 46.828 0.640 0.076 37.307 51.464 -0.176 51.271 1.305 -0.075 46.836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1670.800S Sat Apr 22 00:02:46 2023 -19.12471 -19.12353 -19.12322 -19.12297 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38866 -0.38671 -0.35901 -0.32625 -0.32202 -0.32099 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12288 0.12706 0.12923 0.14402 0.14966 0.16046 0.17323 0.18712 0.20379 0.20595 0.21197 0.22820 0.23624 0.24392 0.24952 0.27611 0.28234 0.29027 0.29519 0.29892 0.30919 0.33131 0.34972 0.37108 0.48634 0.48943 0.49527 0.50913 0.51198 0.56619 0.59187 0.59494 0.62648 0.63239 0.89007 0.93777 0.94679 0.95735 0.97105 0.98635 1.02611 1.02945 1.03236 1.03754 1.07331 1.07697 1.07750 1.08361 1.11734 1.23746 1.25987 1.26922 1.28790 1.29385 1.29713 1.30113 1.32600 1.35632 1.35969 1.36699 1.39361 1.41449 1.42579 1.45415 1.54173 1.58424 1.59835 1.61277 1.61930 1.70231 1.74854 1.76196 1.77824 1.80648 2.01742 2.02393 2.02696 2.02763 2.03297 2.30696 2.30899 2.31524 2.31650 2.32649 2.46102 2.49008 2.49340 2.50102 2.50753 2.67777 2.68334 2.70002 2.73360 2.73802 3.10276 3.10878 3.11246 3.11662 3.12219 3.13682 3.14023 3.17811 3.18473 3.20344 3.29682 3.30654 3.31248 3.31408 3.32161 3.65151 3.68828 3.70624 3.72545 3.74761 3.88258 3.88855 3.89480 3.90738 3.91150 4.95050 4.97089 4.97528 4.97768 4.98759 5.37708 5.38170 5.38810 5.39310 5.40492 5.65041 5.65640 5.65969 5.67032 5.67569 49.85578 49.85919 49.90845 49.91062 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 -0.700785 0.436296 0.267162 0.430573 -0.694005 0.428861 -0.701476 0.268947 0.266179 0.431752 -0.704550 0.270439 -0.700003 0.432300 0.268309 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002674 0.001035 -0.000777 -0.003538 0.000606 -0.00000 8.37021063e-02 -4.85743810e-02 3.72419781e-01 4.71173185e+01 -5.67963203e-02 4.68278312e+01 6.40266736e-01 7.57006082e-02 3.73072644e+01 -2.7136 0.0003 0.0006 0.0011 2.2368 2.9767 26.1654 47.0250 70.9746 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 26.1542 47.0239 70.9746 75.3106 184.7371 188.4438 202.5687 234.9428 246.3858 249.6678 275.0747 309.0260 313.2741 315.1302 429.3869 446.1644 473.1752 487.7891 557.6892 747.0430 835.3967 895.4808 919.8253 1027.1104 1641.3729 1651.8680 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0.204981 0.471987 8 0.147454e+01 0.168656 0.388344 9 0.143788e+01 0.157723 0.363170 10 0.142805e+01 0.154745 0.356313 11 0.136084e+01 0.133807 0.308102 12 0.129047e+01 0.110748 0.255007 13 0.128291e+01 0.108196 0.249130 14 0.127968e+01 0.107102 0.246610 15 0.114406e+01 0.058450 0.134587 16 0.113139e+01 0.053611 0.123445 17 0.111351e+01 0.046694 0.107516 18 0.110497e+01 0.043350 0.099817 19 0.107273e+01 0.030490 0.070205 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412315e+06 5.615229 12.929544 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2127 -0.1235 0.9466 0.9780 -29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304 0.1343 0.0987 -0.2330 -0.7121 4.7617 -0.2304 5.7650 -4.9244 0.3009 5.1236 -1.9896 26.1085 -4.4002 2.8098 -14.1358 -5.0275 -528.6423 -531.8567 -39.7853 -4.9826 8.2573 -10.5321 -16.5589 2.7908 -0.2973 -162.5272 -82.9687 -81.0909 13.9887 42.6326 2.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668461 1.007E-9 6.354E-6 0.1237953 0.1363295 -382.2305166 -382.2295724 -382.2814876 2.8582048,-0.2988727,-2.5593321,-0.4456936,-1.7624207,1.468442 C01 [X(H10O5)] -0.3386894 0.1615172 -0.0852274 -0.6106516 -0.220899 0.036567 -0.1956835 -0.8406086 -0.0454383 0.0823454 -0.0403948 -0.8229275 0.3058291 0.2002782 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-0.7299046 -0.1154752 0.1861999 -0.1371084 -0.7558282 -0.113942 0.2181946 -0.0868793 -0.8193267 0.6584298 0.1582458 -0.3493608 0.1580741 0.3661654 -0.1024628 -0.3312229 -0.1109516 0.4813857 0.2536952 0.0110208 -0.0278067 0.0293513 0.340135 0.0220711 -0.0771127 0.0024604 0.2074013 42.1311332|3.7413369|43.9627903|-3.1701185|2.2819022|45.1584905 -0.000005312 -0.000002862 -0.000012542 0.000003214 0.000007423 0.000012733 0.000003649 -0.000001376 -0.000001232 -0.000002707 0.000011078 0.000002443 0.000010334 -0.000009147 0.000008538 -0.000006959 0.000000143 -0.000002257 0.000009469 0.000001596 0.000014334 -0.000006785 -0.000007101 -0.000001051 -0.000004675 0.000004010 -0.000007768 -0.000003713 -0.000001625 -0.000003371 0.000000386 -0.000003958 -0.000008739 0.000001812 0.000000630 0.000001891 0.000005372 0.000003746 0.000010267 -0.000003438 -0.000005035 -0.000010190 -0.000000647 0.000002479 -0.000003056 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; 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/ CONF6 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 25 203.8948692459 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) -0.0094949797 0.000000 0.985446 0.000000 0.960980 1.558637 0.000000 3.197573 2.305639 3.762196 0.000000 4.385476 3.688490 5.028357 1.721247 0.000000 4.231112 3.723836 4.894235 2.280165 0.986609 0.000000 4.370108 4.241803 5.010628 3.649654 2.703962 1.720017 0.000000 4.914227 4.842479 5.427701 4.305534 3.318532 2.360129 0.961137 0.000000 5.033266 4.338595 5.758481 2.337086 0.961400 1.554503 3.110871 3.796909 0.000000 3.659180 3.716508 4.306849 3.683761 3.178341 2.277632 0.986751 1.558351 3.652502 0.000000 2.718753 1.737668 3.172193 0.986655 2.706433 3.187625 4.368483 5.009992 3.286188 4.219565 0.000000 3.383635 2.420480 3.619324 1.557944 3.135009 3.741477 5.034782 5.579255 3.738349 4.970033 0.960791 0.000000 2.705468 3.198346 3.298404 4.197091 4.346293 3.641328 2.703217 3.129526 4.867759 1.718741 4.361005 5.174230 0.000000 1.720703 2.290767 2.346907 3.676884 4.206519 3.684768 3.182484 3.678957 4.799330 2.280382 3.650519 4.445530 0.986433 0.000000 3.124403 3.695478 3.779150 4.781928 4.936905 4.255513 3.292952 3.793973 5.323567 2.342286 4.909397 5.785243 0.961311 1.556387 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9798,1.1834,.0529;1.9582,.1984,.0328;2.547,1.4274,.7892;.7655,-1.7719,-.0736;-.924,-2.0992,-.1047;-1.4587,-1.2822,.0369;-2.2802,.22,.2011;-2.7824,.4204,.9957;-1.2936,-2.5234,-.8843;-1.674,.9851,.0571;1.7191,-1.5213,-.0368;2.143,-2.1608,.5417;-.5068,2.2266,-.1674;.4155,1.8882,-.0781;-.5234,2.7433,-.9779; 2.0604000 2.0500244 1.0489783 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 -382.366846061400 -382.366846061 1 3.811494530523e+02 -1.312576578832e+03 3.451749054524e+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. PT36.900S Sat Apr 22 00:02:57 2023 -19.12471 -19.12353 -19.12322 -19.12298 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38866 -0.38671 -0.35901 -0.32625 -0.32202 -0.32099 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12288 0.12706 0.12923 0.14402 0.14966 0.16046 0.17323 0.18712 0.20379 0.20595 0.21197 0.22820 0.23624 0.24392 0.24952 0.27611 0.28234 0.29027 0.29519 0.29892 0.30919 0.33131 0.34972 0.37108 0.48634 0.48943 0.49527 0.50913 0.51198 0.56619 0.59187 0.59494 0.62648 0.63239 0.89007 0.93777 0.94679 0.95735 0.97105 0.98635 1.02611 1.02945 1.03236 1.03754 1.07331 1.07697 1.07750 1.08361 1.11734 1.23746 1.25987 1.26922 1.28790 1.29385 1.29713 1.30113 1.32600 1.35632 1.35969 1.36699 1.39361 1.41449 1.42579 1.45415 1.54173 1.58424 1.59835 1.61277 1.61930 1.70231 1.74854 1.76196 1.77824 1.80648 2.01742 2.02393 2.02696 2.02763 2.03297 2.30696 2.30899 2.31524 2.31650 2.32649 2.46102 2.49008 2.49340 2.50102 2.50753 2.67777 2.68334 2.70002 2.73360 2.73802 3.10276 3.10878 3.11246 3.11662 3.12219 3.13682 3.14023 3.17811 3.18473 3.20344 3.29682 3.30654 3.31248 3.31408 3.32161 3.65151 3.68828 3.70624 3.72545 3.74761 3.88258 3.88855 3.89480 3.90738 3.91150 4.95050 4.97089 4.97528 4.97768 4.98759 5.37708 5.38170 5.38810 5.39310 5.40492 5.65041 5.65640 5.65969 5.67032 5.67569 49.85578 49.85919 49.90845 49.91062 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 -0.700785 0.436296 0.267163 0.430573 -0.694005 0.428861 -0.701476 0.268947 0.266179 0.431752 -0.704550 0.270439 -0.700003 0.432300 0.268309 -0.00000 0.2127 -0.1235 0.9466 0.9780 -29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304 0.1343 0.0987 -0.2330 -0.7121 4.7617 -0.2304 5.7650 -4.9244 0.3009 5.1236 -1.9896 26.1085 -4.4002 2.8098 -14.1358 -5.0275 -528.6422 -531.8566 -39.7853 -4.9826 8.2573 -10.5321 -16.5590 2.7908 -0.2973 -162.5272 -82.9687 -81.0909 13.9887 42.6326 2.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668461 RMSD=1.440e-09 Dipole=-0.3386895,0.1615171,-0.0852275 Quadrupole=2.8582054,-0.2988731,-2.5593323,-0.4456934,-1.7624214,1.4684428 PG=C01 [X(H10O5)] 0 -0.449404395 0.9433267332 2.0722014334 0 -0.8808751012 0.1135205086 1.7617840696 0 -1.1575262967 1.5271542692 2.3571429786 0 -1.1336055382 -1.5301215901 0.1647437726 0 -0.4372875503 -1.7418827757 -1.3950605792 0 0.0980458718 -0.9591063579 -1.6672307014 0 1.0746888257 0.4194871919 -1.9898882199 0 0.8254967978 1.0484405559 -2.6726070873 0 0.1227137699 -2.5086655671 -1.545836416 0 1.2399213702 0.9488070478 -1.1736799604 0 -1.5103256975 -1.3450793761 1.0576763 0 -2.4414675341 -1.5770757987 1.0100133395 0 1.4116321043 1.8041013907 0.3072178032 0 0.7382917826 1.5294576496 0.9737260838 0 2.2585040365 1.7871009119 0.7617926823 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; 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/ CONF6 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 25 203.8948692459 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) -0.0094949797 0.000000 0.985446 0.000000 0.960980 1.558637 0.000000 3.197573 2.305639 3.762196 0.000000 4.385476 3.688490 5.028357 1.721247 0.000000 4.231112 3.723836 4.894235 2.280165 0.986609 0.000000 4.370108 4.241803 5.010628 3.649654 2.703962 1.720017 0.000000 4.914227 4.842479 5.427701 4.305534 3.318532 2.360129 0.961137 0.000000 5.033266 4.338595 5.758481 2.337086 0.961400 1.554503 3.110871 3.796909 0.000000 3.659180 3.716508 4.306849 3.683761 3.178341 2.277632 0.986751 1.558351 3.652502 0.000000 2.718753 1.737668 3.172193 0.986655 2.706433 3.187625 4.368483 5.009992 3.286188 4.219565 0.000000 3.383635 2.420480 3.619324 1.557944 3.135009 3.741477 5.034782 5.579255 3.738349 4.970033 0.960791 0.000000 2.705468 3.198346 3.298404 4.197091 4.346293 3.641328 2.703217 3.129526 4.867759 1.718741 4.361005 5.174230 0.000000 1.720703 2.290767 2.346907 3.676884 4.206519 3.684768 3.182484 3.678957 4.799330 2.280382 3.650519 4.445530 0.986433 0.000000 3.124403 3.695478 3.779150 4.781928 4.936905 4.255513 3.292952 3.793973 5.323567 2.342286 4.909397 5.785243 0.961311 1.556387 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9798,1.1834,.0529;1.9582,.1984,.0328;2.547,1.4274,.7892;.7655,-1.7719,-.0736;-.924,-2.0992,-.1047;-1.4587,-1.2822,.0369;-2.2802,.22,.2011;-2.7824,.4204,.9957;-1.2936,-2.5234,-.8843;-1.674,.9851,.0571;1.7191,-1.5213,-.0368;2.143,-2.1608,.5417;-.5068,2.2266,-.1674;.4155,1.8882,-.0781;-.5234,2.7433,-.9779; 2.0604000 2.0500244 1.0489783 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 -382.366846061400 -382.366846061 1 3.811494530523e+02 -1.312576578832e+03 3.451749054524e+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 7.7127 160.75 0.0281 0.000 25 26 0.66335 25 27 -0.19139 -382.083411244 2 Singlet-A 7.8941 157.06 0.0343 0.000 23 26 0.17956 23 28 0.11208 24 26 0.62080 24 27 0.11803 24 28 0.12351 3 Singlet-A 7.9076 156.79 0.0683 0.000 22 28 -0.11423 23 26 0.63147 23 27 0.11557 24 26 -0.18182 24 28 0.10041 4 Singlet-A 7.9191 156.56 0.0429 0.000 22 26 0.64696 22 27 0.14410 23 28 -0.12569 5 Singlet-A 8.0122 154.75 0.1103 0.000 21 26 0.63114 21 27 -0.17010 25 28 -0.17612 25 30 -0.10758 6 Singlet-A 8.6425 143.46 0.0019 0.000 21 30 0.13636 25 26 0.22729 25 27 0.61288 25 28 -0.13725 7 Singlet-A 8.6868 142.73 0.0040 0.000 20 26 0.25802 21 26 0.19654 21 27 0.18050 22 27 -0.10274 23 27 0.11292 23 28 0.12531 24 28 0.10055 25 27 0.10685 25 28 0.46813 25 30 0.17359 8 Singlet-A 8.7558 141.60 0.0049 0.000 22 26 -0.13739 22 27 0.27222 22 29 -0.15141 23 27 -0.19330 23 29 0.11388 24 26 -0.20512 24 27 0.46112 24 29 -0.12642 25 28 0.12842 9 Singlet-A 8.7644 141.46 0.0050 0.000 21 26 -0.16828 22 26 0.11405 22 27 -0.16104 23 27 0.21905 23 28 0.27671 24 26 -0.12714 24 27 0.19140 24 28 0.32663 24 29 0.12062 24 30 -0.14446 25 28 -0.22729 25 30 -0.11565 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12489 22 28 0.34297 22 29 -0.15605 23 26 0.21448 23 27 -0.19576 23 28 0.34938 23 29 -0.18799 24 28 -0.24242 11 Singlet-A 8.9149 139.07 0.0045 0.000 20 26 0.28180 21 28 -0.10182 22 27 0.19349 22 28 0.17020 23 27 0.42857 23 28 -0.17473 24 27 0.20396 24 28 -0.21851 25 28 -0.10756 12 Singlet-A 8.9337 138.78 0.0230 0.000 20 26 0.18097 21 27 0.28368 22 27 0.38795 24 27 -0.27606 24 28 0.24373 25 28 -0.21842 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 0.13464 21 27 0.34274 22 27 -0.33892 23 27 -0.23272 23 28 -0.27177 24 27 0.21803 25 28 -0.19640 14 Singlet-A 8.9752 138.14 0.0038 0.000 20 26 0.13938 21 27 -0.29779 22 28 0.36727 23 27 -0.16851 23 28 -0.23519 24 28 0.34389 15 Singlet-A 9.0267 137.35 0.0132 0.000 20 26 0.38920 21 27 -0.19396 21 28 -0.30713 22 28 -0.34353 23 27 -0.18037 24 28 -0.10843 16 Singlet-A 9.0736 136.64 0.0079 0.000 20 26 0.30440 21 27 -0.11630 21 28 0.56198 21 30 0.11096 25 27 -0.12698 17 Singlet-A 9.4632 131.02 0.0155 0.000 20 27 -0.12777 21 27 -0.24532 24 29 -0.13982 25 28 -0.15549 25 29 0.16468 25 30 0.53965 18 Singlet-A 9.4965 130.56 0.0017 0.000 22 27 0.17871 22 29 0.23329 22 30 -0.11691 23 27 -0.10705 23 29 -0.29711 24 27 0.14114 24 29 0.40709 24 30 -0.18039 25 29 0.10335 25 30 0.17239 19 Singlet-A 9.5213 130.22 0.0152 0.000 19 26 -0.13337 20 28 0.12717 22 28 0.19809 22 29 0.34515 22 30 0.10664 23 28 0.12374 23 29 0.42215 24 28 -0.14714 24 30 -0.21132 20 Singlet-A 9.5463 129.88 0.0019 0.000 22 29 0.39184 22 30 -0.17741 23 28 0.20132 23 30 0.31227 24 27 0.13474 24 28 0.10254 24 29 -0.15266 24 30 0.28238 25 29 -0.12941 PT1703.800S Sat Apr 22 00:10:15 2023 -19.12471 -19.12353 -19.12322 -19.12298 -19.12242 -1.02562 -1.01662 -1.01580 -1.00093 -0.99997 -0.54497 -0.54002 -0.53801 -0.53412 -0.53262 -0.43302 -0.43027 -0.38866 -0.38671 -0.35901 -0.32625 -0.32202 -0.32099 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11454 0.12288 0.12706 0.12923 0.14402 0.14966 0.16046 0.17323 0.18712 0.20379 0.20595 0.21197 0.22820 0.23624 0.24392 0.24952 0.27611 0.28234 0.29027 0.29519 0.29892 0.30919 0.33131 0.34972 0.37108 0.48634 0.48943 0.49527 0.50913 0.51198 0.56619 0.59187 0.59494 0.62648 0.63239 0.89007 0.93777 0.94679 0.95735 0.97105 0.98635 1.02611 1.02945 1.03236 1.03754 1.07331 1.07697 1.07750 1.08361 1.11734 1.23746 1.25987 1.26922 1.28790 1.29385 1.29713 1.30113 1.32600 1.35632 1.35969 1.36699 1.39361 1.41449 1.42579 1.45415 1.54173 1.58424 1.59835 1.61277 1.61930 1.70231 1.74854 1.76196 1.77824 1.80648 2.01742 2.02393 2.02696 2.02763 2.03297 2.30696 2.30899 2.31524 2.31650 2.32649 2.46102 2.49008 2.49340 2.50102 2.50753 2.67777 2.68334 2.70002 2.73360 2.73802 3.10276 3.10878 3.11246 3.11662 3.12219 3.13682 3.14023 3.17811 3.18473 3.20344 3.29682 3.30654 3.31248 3.31408 3.32161 3.65151 3.68828 3.70624 3.72545 3.74761 3.88258 3.88855 3.89480 3.90738 3.91150 4.95050 4.97089 4.97528 4.97768 4.98759 5.37708 5.38170 5.38810 5.39310 5.40492 5.65041 5.65640 5.65969 5.67032 5.67569 49.85578 49.85919 49.90845 49.91062 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 -0.700785 0.436296 0.267163 0.430573 -0.694005 0.428861 -0.701476 0.268947 0.266179 0.431752 -0.704550 0.270439 -0.700003 0.432300 0.268309 -0.00000 0.2127 -0.1235 0.9466 0.9780 -29.6584 -29.6940 -30.0256 -0.7121 4.7617 -0.2304 0.1343 0.0987 -0.2330 -0.7121 4.7617 -0.2304 5.7650 -4.9244 0.3009 5.1236 -1.9896 26.1085 -4.4002 2.8098 -14.1358 -5.0275 -528.6422 -531.8566 -39.7853 -4.9826 8.2573 -10.5321 -16.5590 2.7908 -0.2973 -162.5272 -82.9687 -81.0909 13.9887 42.6326 2.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668461 RMSD=1.440e-09 PG=C01 [X(H10O5)] 0 -0.449404395 0.9433267332 2.0722014334 0 -0.8808751012 0.1135205086 1.7617840696 0 -1.1575262967 1.5271542692 2.3571429786 0 -1.1336055382 -1.5301215901 0.1647437726 0 -0.4372875503 -1.7418827757 -1.3950605792 0 0.0980458718 -0.9591063579 -1.6672307014 0 1.0746888257 0.4194871919 -1.9898882199 0 0.8254967978 1.0484405559 -2.6726070873 0 0.1227137699 -2.5086655671 -1.545836416 0 1.2399213702 0.9488070478 -1.1736799604 0 -1.5103256975 -1.3450793761 1.0576763 0 -2.4414675341 -1.5770757987 1.0100133395 0 1.4116321043 1.8041013907 0.3072178032 0 0.7382917826 1.5294576496 0.9737260838 0 2.2585040365 1.7871009119 0.7617926823 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:-.4494,.9433,2.0722;-.8809,.1135,1.7618;-1.1575,1.5272,2.3571;-1.1336,-1.5301,.1647;-.4373,-1.7419,-1.3951;.098,-.9591,-1.6672;1.0747,.4195,-1.9899;.8255,1.0484,-2.6726;.1227,-2.5087,-1.5458;1.2399,.9488,-1.1737;-1.5103,-1.3451,1.0577;-2.4415,-1.5771,1.01;1.4116,1.8041,.3072;.7383,1.5295,.9737;2.2585,1.7871,.7618; 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/ CONF6 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 25 203.8948692459 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) -0.0094949797 0.000000 0.985446 0.000000 0.960980 1.558637 0.000000 3.197573 2.305639 3.762196 0.000000 4.385476 3.688490 5.028357 1.721247 0.000000 4.231112 3.723836 4.894235 2.280165 0.986609 0.000000 4.370108 4.241803 5.010628 3.649654 2.703962 1.720017 0.000000 4.914227 4.842479 5.427701 4.305534 3.318532 2.360129 0.961137 0.000000 5.033266 4.338595 5.758481 2.337086 0.961400 1.554503 3.110871 3.796909 0.000000 3.659180 3.716508 4.306849 3.683761 3.178341 2.277632 0.986751 1.558351 3.652502 0.000000 2.718753 1.737668 3.172193 0.986655 2.706433 3.187625 4.368483 5.009992 3.286188 4.219565 0.000000 3.383635 2.420480 3.619324 1.557944 3.135009 3.741477 5.034782 5.579255 3.738349 4.970033 0.960791 0.000000 2.705468 3.198346 3.298404 4.197091 4.346293 3.641328 2.703217 3.129526 4.867759 1.718741 4.361005 5.174230 0.000000 1.720703 2.290767 2.346907 3.676884 4.206519 3.684768 3.182484 3.678957 4.799330 2.280382 3.650519 4.445530 0.986433 0.000000 3.124403 3.695478 3.779150 4.781928 4.936905 4.255513 3.292952 3.793973 5.323567 2.342286 4.909397 5.785243 0.961311 1.556387 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9798,1.1834,.0529;1.9582,.1984,.0328;2.547,1.4274,.7892;.7655,-1.7719,-.0736;-.924,-2.0992,-.1047;-1.4587,-1.2822,.0369;-2.2802,.22,.2011;-2.7824,.4204,.9957;-1.2936,-2.5234,-.8843;-1.674,.9851,.0571;1.7191,-1.5213,-.0368;2.143,-2.1608,.5417;-.5068,2.2266,-.1674;.4155,1.8882,-.0781;-.5234,2.7433,-.9779; 2.0604000 2.0500244 1.0489783 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 -382.370956091553 -382.382451894162 -0.011495802609 -382.382519542514 -0.000067648352 -382.382553693443 -0.000034150929 -382.382563807471 -0.000010114028 -382.382563866439 -0.000000058969 -382.382563868459 -0.000000002020 -382.382563869372 -0.000000000913 -382.382563869420 -0.000000000048 -382.382563869 9 3.811079663734e+02 -1.312609413040e+03 3.452335085311e+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. PT368.800S Sat Apr 22 00:12:03 2023 -19.12412 -19.12295 -19.12257 -19.12236 -19.12171 -1.02391 -1.01488 -1.01402 -0.99908 -0.99810 -0.54308 -0.53814 -0.53613 -0.53238 -0.53080 -0.43274 -0.42994 -0.38861 -0.38665 -0.35939 -0.32615 -0.32186 -0.32106 -0.32034 -0.31525 0.00474 0.03537 0.03736 0.06431 0.06644 0.11423 0.12352 0.12677 0.12869 0.14262 0.14848 0.15936 0.17190 0.18595 0.20073 0.20379 0.20690 0.22554 0.23480 0.24215 0.24762 0.26877 0.27468 0.28803 0.29221 0.29557 0.30370 0.32420 0.34385 0.36317 0.46505 0.47209 0.47611 0.48980 0.49314 0.52533 0.55830 0.56114 0.57566 0.58714 0.58817 0.60644 0.61484 0.63698 0.66210 0.69575 0.69991 0.71491 0.76713 0.77960 0.79013 0.80240 0.81246 0.82028 0.83660 0.84836 0.85239 0.86791 0.86938 0.89065 0.91284 0.93205 0.94123 0.94477 0.95481 1.00171 1.01376 1.02850 1.03445 1.05370 1.07923 1.08688 1.10027 1.11668 1.12237 1.13233 1.13415 1.14606 1.14957 1.15912 1.18200 1.19146 1.19483 1.20483 1.25059 1.26646 1.28124 1.29563 1.30721 1.33232 1.36164 1.38441 1.44096 1.47853 1.48658 1.49638 1.52018 1.55888 1.56643 1.57930 1.59032 1.60516 1.65048 1.67719 1.70531 1.75733 1.80628 1.86791 1.88384 1.89398 2.16729 2.17535 2.18644 2.20776 2.21327 2.67864 2.69723 2.70326 2.72675 2.75071 2.76640 2.77241 2.83153 2.83893 2.87687 3.02824 3.11169 3.13192 3.14136 3.15215 3.16321 3.16454 3.20565 3.28503 3.29023 3.31387 3.32711 3.33026 3.33726 3.35460 3.38871 3.40922 3.41773 3.42296 3.43054 3.51517 3.51633 3.53374 3.53924 3.54922 3.75833 3.77078 3.79316 3.79852 3.82589 3.98117 3.99226 3.99660 4.01405 4.01764 4.12248 4.14730 4.18785 4.21219 4.25658 4.27608 4.28231 4.30555 4.31859 4.35137 4.63171 4.63961 4.64729 4.64954 4.65439 4.81233 4.82330 4.84407 4.84517 4.87806 5.08249 5.08842 5.10276 5.11068 5.11253 5.12204 5.14713 5.17532 5.19161 5.20073 5.25208 5.25687 5.26518 5.26847 5.27804 5.37964 5.38829 5.39055 5.41790 5.42860 5.46575 5.48153 5.48617 5.50182 5.50807 5.54534 5.57830 5.58261 5.58697 5.59169 5.59647 5.61935 5.62919 5.70354 5.70696 5.78185 5.78414 5.79864 5.85687 5.86815 6.92333 6.93108 6.97557 6.99131 7.00287 7.00370 7.00870 7.04748 7.06269 7.09051 14.36669 14.37187 14.37507 14.37957 14.38086 14.39232 14.40576 14.40957 14.41964 14.42407 14.43655 14.43856 14.44682 14.45361 14.46915 14.65407 14.65643 14.65772 14.66413 14.66992 15.06354 15.06556 15.06737 15.06925 15.07802 49.98991 49.99945 50.01268 50.01715 50.01856 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 -0.695720 0.466743 0.226216 0.474422 -0.709803 0.478740 -0.710490 0.229789 0.231068 0.480743 -0.697325 0.225471 -0.712237 0.481328 0.231055 -0.00000 0.1983 -0.1069 0.8681 0.8969 -29.4180 -29.4578 -29.9295 -0.6643 4.4790 -0.2270 0.1838 0.1440 -0.3277 -0.6643 4.4790 -0.2270 5.5104 -4.7216 0.2445 4.9060 -1.8927 24.9587 -4.2669 2.7571 -13.5210 -4.8956 -526.7504 -529.6339 -39.3679 -4.7288 7.5460 -10.2375 -16.3761 2.5703 -0.2512 -162.2976 -82.5149 -80.7152 13.7256 41.3400 2.3699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825639 RMSD=3.465e-09 Dipole=-0.3100877,0.1501365,-0.0763047 Quadrupole=2.666164,-0.2867571,-2.379407,-0.3696303,-1.6894533,1.4104438 PG=C01 [X(H10O5)] 0 -0.449404395 0.9433267332 2.0722014334 0 -0.8808751012 0.1135205086 1.7617840696 0 -1.1575262967 1.5271542692 2.3571429786 0 -1.1336055382 -1.5301215901 0.1647437726 0 -0.4372875503 -1.7418827757 -1.3950605792 0 0.0980458718 -0.9591063579 -1.6672307014 0 1.0746888257 0.4194871919 -1.9898882199 0 0.8254967978 1.0484405559 -2.6726070873 0 0.1227137699 -2.5086655671 -1.545836416 0 1.2399213702 0.9488070478 -1.1736799604 0 -1.5103256975 -1.3450793761 1.0576763 0 -2.4414675341 -1.5770757987 1.0100133395 0 1.4116321043 1.8041013907 0.3072178032 0 0.7382917826 1.5294576496 0.9737260838 0 2.2585040365 1.7871009119 0.7617926823