Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF8 gas EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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:-.2984,.7504,2.0932;-.7192,-.0698,1.7334;.225,.4657,2.8436;-2.3251,-1.4122,1.0745;-.686,-1.53,-1.479;-.0076,-.841,-1.6847;1.1774,.3295,-1.914;2.0821,.0155,-1.9449;-.34,-2.3535,-1.8249;1.1483,.9659,-1.1568;-1.3678,-1.4574,1.0852;-1.098,-1.5286,.1368;1.1208,1.9385,.1916;.6833,2.776,.0328;.6126,1.5052,.9214; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070869/Gau-104384.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070869/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF8/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/ CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 10 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9896 0.9582 1.6652 1.6632 0.9585 0.9886 0.9579 1.6675 1.6814 0.9582 0.9895 1.6628 0.9886 0.9582 0.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 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 15 15 9 12 12 8 10 10 4 12 12 14 15 15 105.7107 110.6388 112.7671 106.0341 111.746 116.0962 116.2145 108.8291 105.2635 110.758 109.1196 105.3821 112.6028 110.527 105.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 6 10 12 15 2 6 10 12 15 11 7 13 11 13 11 7 13 11 13 7 1 4 13 5 7 1 4 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3121 177.6281 177.3615 177.5868 178.7795 177.9022 176.3829 176.4993 178.4531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 9 9 12 12 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 14 10 14 8 10 8 10 2 4 2 4 14 15 14 15 121.5823 -122.8567 -116.7964 -1.2354 -6.4186 114.7728 111.7406 -127.068 -28.0903 -145.5545 98.1866 -19.2776 10.7859 128.3835 133.179 -109.2235 -102.4022 15.7119 133.7745 -108.1113 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 260 175 207.6276081109 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= 6.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00093 0.00304 0.00388 0.00520 0.01071 0.01277 0.01493 0.01703 0.01803 0.01978 0.02171 0.02270 0.02896 0.03292 0.03646 0.05501 0.06338 0.06562 0.07804 0.08005 0.09025 0.09287 0.10022 0.10724 0.11128 0.12362 0.13719 0.16129 0.48322 0.48501 0.48882 0.49659 0.49774 0.55841 0.55931 0.55976 0.56021 0.58902 -2.14175541e-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 1.86470 1.81628 3.25030 3.24771 1.81660 1.86220 1.81598 3.25150 3.28410 1.81563 1.86446 3.25278 1.86406 1.81677 1.86440 1.85452 1.94953 2.10615 1.85695 1.96958 2.08443 2.18140 1.96613 1.85439 2.07883 1.95552 1.85141 2.06670 1.95250 1.84788 3.05792 3.02604 3.08110 3.07038 3.06252 3.12523 3.16577 3.11065 3.12772 3.09369 2.11241 -2.01047 -1.86292 0.29737 -0.25724 1.98800 1.93297 -2.10497 0.03604 -2.24027 2.33955 0.06324 -0.22234 2.05379 1.96951 -2.03755 -2.01634 0.13028 1.83414 -2.30242 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00000 -0.00000 -0.00000 -0.00008 -0.00004 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00012 -0.00029 -0.00003 0.00005 -0.00011 -0.00012 0.00001 -0.00001 -0.00014 -0.00010 -0.00001 0.00003 -0.00006 0.00000 -0.00010 -0.00007 0.00003 0.00014 -0.00001 0.00017 0.00010 0.00004 0.00003 0.00017 0.00046 0.00017 0.00021 -0.00008 -0.00012 -0.00007 -0.00027 -0.00022 -0.00049 -0.00035 -0.00059 -0.00045 0.00037 0.00014 0.00030 0.00007 0.00031 0.00028 0.00048 0.00045 -0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00023 0.00007 0.00009 -0.00006 0.00004 0.00007 -0.00001 0.00000 -0.00016 -0.00002 0.00019 -0.00016 0.00002 0.00006 0.00000 -0.00002 -0.00002 0.00012 -0.00010 0.00001 -0.00018 -0.00001 -0.00001 0.00029 0.00015 0.00003 -0.00011 0.00015 0.00033 0.00006 0.00024 0.00003 -0.00010 0.00008 -0.00005 0.00010 -0.00003 0.00023 0.00010 -0.00023 -0.00016 -0.00027 -0.00020 0.00000 0.00000 -0.00014 -0.00001 0.00000 0.00000 -0.00000 -0.00011 -0.00006 0.00000 0.00001 -0.00008 0.00001 -0.00000 0.00002 -0.00000 0.00023 -0.00052 0.00004 0.00014 -0.00018 -0.00008 0.00008 -0.00002 -0.00014 -0.00026 -0.00003 0.00022 -0.00022 0.00002 -0.00004 -0.00007 0.00001 0.00012 0.00011 0.00007 0.00011 -0.00014 0.00002 0.00016 0.00075 0.00031 0.00024 -0.00020 0.00003 0.00026 -0.00021 0.00001 -0.00045 -0.00045 -0.00052 -0.00051 0.00047 0.00011 0.00054 0.00017 0.00009 0.00013 0.00021 0.00025 1.86470 1.81628 3.25016 3.24770 1.81661 1.86220 1.81598 3.25139 3.28405 1.81563 1.86447 3.25270 1.86408 1.81676 1.86442 1.85452 1.94976 2.10563 1.85699 1.96972 2.08425 2.18132 1.96621 1.85437 2.07868 1.95526 1.85138 2.06692 1.95228 1.84790 3.05788 3.02597 3.08111 3.07050 3.06263 3.12530 3.16588 3.11051 3.12774 3.09385 2.11316 -2.01016 -1.86269 0.29718 -0.25721 1.98826 1.93276 -2.10495 0.03558 -2.24072 2.33903 0.06273 -0.22186 2.05390 1.97005 -2.03738 -2.01626 0.13041 1.83435 -2.30217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000984 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.065691e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 10 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9868 0.9611 1.72 1.7186 0.9613 0.9854 0.961 1.7206 1.7379 0.9608 0.9866 1.7213 0.9864 0.9614 0.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 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 15 15 9 12 12 8 10 10 4 12 12 14 15 15 106.256 111.7 120.6734 106.3955 112.8485 119.4291 124.9849 112.6509 106.2487 119.108 112.0431 106.0782 118.4129 111.87 105.8756 -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 7 5 1 1 5 7 5 2 6 10 12 15 2 6 10 12 11 7 13 11 13 11 7 13 11 7 1 4 13 5 7 1 4 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.2058 -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 = 0.0 173.3793 176.5342 175.9196 175.4693 179.0623 181.3851 178.2272 179.205 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 9 9 12 12 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 14 10 14 8 10 8 10 2 4 2 4 14 15 14 121.0324 -115.1917 -106.7377 17.0382 -14.739 113.9041 110.7512 -120.6057 2.0648 -128.358 134.0462 3.6234 -12.7389 117.6733 112.8448 -116.743 -115.5279 7.4646 105.0886 -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) -0.0099627100 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:-.2984,.7504,2.0932;-.7192,-.0698,1.7334;.225,.4657,2.8436;-2.3251,-1.4122,1.0745;-.686,-1.53,-1.4791;-.0076,-.841,-1.6847;1.1774,.3295,-1.914;2.0821,.0155,-1.945;-.34,-2.3535,-1.8249;1.1483,.966,-1.1569;-1.3678,-1.4574,1.0852;-1.098,-1.5286,.1368;1.1208,1.9384,.1916;.6833,2.776,.0328;.6126,1.5052,.9214; 0.000000 0.989609 0.000000 0.958160 1.552710 0.000000 3.134043 2.194313 3.627578 0.000000 4.255817 3.528934 4.847539 3.036648 0.000000 4.109738 3.575560 4.718831 3.648318 0.988559 0.000000 4.291028 4.130391 4.853914 4.922614 2.668204 1.681350 0.000000 4.744904 4.624432 5.155805 5.529848 3.204420 2.273401 0.958183 0.000000 4.998835 4.245132 5.482977 3.637789 0.957870 1.554945 3.083690 3.390195 0.000000 3.564073 3.593649 4.136024 4.764402 3.114271 2.209082 0.989530 1.548063 3.698734 0.000000 2.652216 1.663215 3.054082 0.958490 2.654327 3.146776 4.320410 4.822132 3.213738 4.150948 0.000000 3.108194 2.195617 3.613105 1.548781 1.667533 2.231456 3.582656 4.102544 2.259071 3.597530 0.988599 0.000000 2.653604 3.129838 3.162973 4.886786 4.252798 3.538288 2.650589 3.031023 4.962040 1.662819 4.303882 4.116599 0.000000 3.051571 3.599692 3.667168 5.260869 4.764748 4.063272 3.165382 3.672737 5.550744 2.215380 4.820414 4.659756 0.958215 0.000000 1.665197 2.216729 2.219424 4.143058 4.081839 3.561075 3.121012 3.548940 4.831146 2.212909 3.567353 3.570118 0.989182 1.552226 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:1.0233,-1.9984,.0502;1.4984,-1.1303,.0487;1.2942,-2.441,.8556;2.7978,.4773,-.6879;.3443,2.1961,-.1903;-.5543,1.7934,-.1036;-2.0301,1.016,.1082;-2.4396,1.1126,.9691;.3585,2.9431,.4091;-1.898,.0425,-.0097;2.2399,.3581,.0824;1.5512,1.0645,.0191;-1.5934,-1.5889,-.1139;-1.8569,-1.9596,-.9573;-.6235,-1.7664,-.035; 2.1668281 2.1234300 1.0927367 -19.12580 -19.12514 -19.12446 -19.12403 -19.12318 -1.03200 -1.02103 -1.02055 -1.00251 -1.00128 -0.54655 -0.54116 -0.53985 -0.53916 -0.53593 -0.43796 -0.43552 -0.39298 -0.38909 -0.36254 -0.32849 -0.32416 -0.32350 -0.32256 -0.31645 0.00331 0.03568 0.03867 0.06649 0.06871 0.11110 0.12182 0.12869 0.13094 0.14586 0.15163 0.16408 0.17105 0.18175 0.19687 0.20157 0.21763 0.22835 0.23639 0.24433 0.25080 0.27215 0.28572 0.30123 0.30413 0.30656 0.32602 0.34378 0.36345 0.38242 0.47409 0.48536 0.48986 0.51043 0.52085 0.57429 0.58019 0.58367 0.63480 0.63808 0.87810 0.92798 0.93783 0.95594 0.95757 0.97856 1.02381 1.02708 1.03128 1.03324 1.08410 1.08856 1.09635 1.09926 1.10730 1.20463 1.24363 1.26354 1.27637 1.29534 1.30283 1.30928 1.32773 1.37394 1.37684 1.38997 1.39690 1.41704 1.43845 1.45933 1.56722 1.59076 1.60357 1.62445 1.62872 1.68796 1.76149 1.76959 1.78535 1.81648 2.01408 2.02315 2.02553 2.02772 2.03812 2.28461 2.31637 2.31941 2.34047 2.34356 2.51710 2.52312 2.54466 2.56333 2.59223 2.68724 2.69662 2.72435 2.75690 2.76375 3.09374 3.10514 3.11519 3.11637 3.13038 3.13684 3.14898 3.17615 3.19351 3.20866 3.29845 3.30945 3.31350 3.32365 3.33562 3.62977 3.66408 3.71282 3.73138 3.76860 3.88622 3.89764 3.90264 3.91723 3.92550 4.95534 4.97377 4.97997 4.98829 5.00303 5.35595 5.35872 5.40508 5.40971 5.43579 5.66528 5.67580 5.67807 5.68294 5.68605 49.86199 49.86325 49.91816 49.92043 49.93638 1-A. 0.3097 0.2947 1.0661 1.1486 -32.7202 -29.9761 -30.4817 0.3999 -2.6077 3.9662 -1.6609 1.0833 0.5776 0.3999 -2.6077 3.9662 7.2833 11.9783 1.2559 3.0764 -0.7037 -5.9967 -3.7838 -4.4591 16.5884 -17.2348 -535.2260 -477.5978 -38.4059 4.6256 -49.4890 3.8169 23.5850 -2.6471 4.8028 -183.0135 -79.8752 -86.0176 12.3947 24.5740 -1.8665 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; 0.000000 0.986755 0.000000 0.961134 1.558344 0.000000 3.292682 2.342030 3.793802 0.000000 4.370189 3.659226 4.914241 3.124132 0.000000 4.242416 3.717083 4.842928 3.695625 0.985433 0.000000 4.369409 4.220472 5.010491 4.910074 2.718927 1.737873 0.000000 5.034813 4.969979 5.578601 5.785193 3.383361 2.420337 0.960788 0.000000 5.011437 4.307512 5.428531 3.778979 0.960976 1.558573 3.172247 3.618780 0.000000 3.650137 3.684105 4.305558 4.781936 3.197028 2.305280 0.986631 1.557896 3.761838 0.000000 2.703091 1.718613 3.129399 0.961306 2.705390 3.198673 4.361640 5.173912 3.298625 4.197022 0.000000 3.182236 2.280163 3.678675 1.556396 1.720619 2.290931 3.650838 4.444986 2.347096 3.676405 0.986420 0.000000 2.703907 3.178105 3.318150 4.936343 4.384689 3.688097 2.706482 3.134902 5.028105 1.721297 4.345702 4.205549 0.000000 3.111134 3.652691 3.796898 5.323526 5.032563 4.338170 3.286066 3.738323 5.758190 2.337083 4.867657 4.798744 0.961391 0.000000 1.719985 2.277521 2.359830 4.255129 4.230874 3.724101 3.188325 3.741638 4.894662 2.280663 3.641000 3.684186 0.986597 1.554532 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.2882,-.117,.2008;-1.717,-.9088,.0571;-2.7987,-.2941,.9956;-.6468,-2.717,-.9772;1.9242,-1.2713,.0524;1.9475,-.2864,.0323;1.7865,1.4427,-.0365;2.2379,2.0615,.5435;2.4807,-1.5409,.788;.845,1.7354,-.0733;-.6068,-2.2014,-.1669;.3297,-1.9047,-.0778;-.8282,2.1382,-.1049;-1.178,2.5791,-.8843;-1.3996,1.3464,.0365; 2.0604391 2.0500009 1.0489514 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 1.21835056e-01 1.15947869e-01 4.19448031e-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 0.000050391 0.002089974 -0.001240346 -0.000275309 -0.001373968 0.000784744 0.001272949 -0.000884774 0.003724207 -0.003857671 -0.000987917 0.000140563 -0.001742331 0.000652908 0.001220416 0.000799700 0.000395524 -0.001271175 -0.002366935 -0.000304157 -0.001251307 0.003687050 -0.000471746 -0.000973530 0.000652254 -0.003167660 -0.002028173 0.001157593 0.000712303 0.000648166 0.001518869 0.000461967 0.001546308 -0.000560056 -0.000643557 -0.001336514 0.001508603 -0.001045305 -0.001282039 -0.000938246 0.003967094 0.000101916 -0.000906861 0.000599315 0.001216762 0.003967094 0.001623413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366847101032 -382.366847859027 -0.000000757995 -382.366847860331 -0.000000001304 -382.366847868410 -0.000000008079 -382.366847868749 -0.000000000339 -382.366847868751 -0.000000000002 -382.366847869 6 3.811496099202e+02 -1.312577437723e+03 3.451751418731e+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) PT4600.300S Sat Apr 22 00:43:23 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 -0.701322 0.432896 0.264825 0.262275 -0.706969 0.443869 -0.697021 0.260751 0.265586 0.434486 -0.688153 0.429967 -0.705816 0.265673 0.438951 -0.00000 -19.12473 -19.12353 -19.12321 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43303 -0.43028 -0.38868 -0.38669 -0.35902 -0.32627 -0.32202 -0.32099 -0.32024 -0.31513 0.00576 0.03652 0.03850 0.06570 0.06739 0.11450 0.12283 0.12707 0.12923 0.14400 0.14967 0.16046 0.17323 0.18711 0.20380 0.20598 0.21196 0.22818 0.23625 0.24391 0.24950 0.27608 0.28233 0.29028 0.29518 0.29894 0.30922 0.33136 0.34974 0.37108 0.48634 0.48942 0.49522 0.50916 0.51197 0.56619 0.59186 0.59495 0.62650 0.63238 0.89004 0.93780 0.94675 0.95732 0.97102 0.98635 1.02610 1.02945 1.03237 1.03751 1.07330 1.07703 1.07750 1.08362 1.11732 1.23740 1.25989 1.26925 1.28791 1.29382 1.29714 1.30114 1.32592 1.35631 1.35961 1.36705 1.39358 1.41446 1.42579 1.45412 1.54175 1.58421 1.59840 1.61281 1.61929 1.70223 1.74859 1.76194 1.77828 1.80647 2.01746 2.02394 2.02694 2.02764 2.03294 2.30693 2.30914 2.31525 2.31652 2.32625 2.46120 2.49006 2.49339 2.50108 2.50746 2.67778 2.68335 2.70000 2.73358 2.73803 3.10281 3.10878 3.11245 3.11665 3.12223 3.13682 3.14022 3.17809 3.18475 3.20347 3.29684 3.30657 3.31244 3.31411 3.32160 3.65151 3.68826 3.70624 3.72539 3.74765 3.88258 3.88855 3.89480 3.90739 3.91151 4.95051 4.97092 4.97528 4.97768 4.98762 5.37702 5.38171 5.38804 5.39319 5.40493 5.65034 5.65646 5.65977 5.67037 5.67570 49.85579 49.85919 49.90845 49.91063 49.92343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701460 0.431765 0.268921 0.268304 -0.700792 0.436230 -0.704436 0.270383 0.267177 0.430565 -0.700018 0.432371 -0.694105 0.266185 0.428911 0.00000 8.62255273e-02 4.42729206e-02 3.73124057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2192 0.1125 0.9484 0.9799 -29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235 0.1982 0.0343 -0.2326 0.6947 4.7689 0.0235 6.0758 4.2152 0.3032 5.1201 2.1497 26.4930 -4.5198 -2.5869 -14.4959 3.2048 -527.6740 -533.4732 -39.7748 6.6326 6.6159 8.3357 10.7041 2.7954 0.1784 -162.2481 -83.1923 -80.8768 -10.3477 44.3710 -2.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668479 9.998E-9 6.202E-6 0.651564,1.1904576,-1.8420216,-1.3100164,-2.7190026,1.0666276 C01 [X(H10O5)] 0.3253472 -0.2036084 0.0361839 -0.000009741 0.000002302 -0.000006394 0.000004463 -0.000001188 -0.000001804 0.000006937 0.000002418 0.000000612 -0.000003443 -0.000003225 -0.000001881 0.000011559 0.000007603 -0.000001891 -0.000004329 0.000004071 -0.000003734 -0.000006701 -0.000012271 -0.000000785 0.000003045 0.000003381 -0.000002353 -0.000007307 -0.000007510 0.000004842 0.000002091 0.000003995 0.000012374 -0.000001608 -0.000000563 0.000008809 0.000002478 -0.000001074 -0.000002835 0.000002602 0.000009871 -0.000015758 0.000003248 0.000004728 0.000006832 -0.000003294 -0.000012538 0.000003966 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF8 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; Optimization 5H2O-solo/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 5 5 5 6 7 7 10 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9868 0.9611 1.72 1.7186 0.9613 0.9854 0.961 1.7206 1.7379 0.9608 0.9866 1.7213 0.9864 0.9614 0.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 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 15 15 9 12 12 8 10 10 4 12 12 14 15 15 106.256 111.7 120.6734 106.3955 112.8485 119.4291 124.9849 112.6509 106.2487 119.108 112.0431 106.0782 118.4129 111.87 105.8756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 2 6 10 12 15 2 6 10 12 15 11 7 13 11 13 11 7 13 11 13 7 1 4 13 5 7 1 4 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2058 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 173.3793 176.5342 175.9196 175.4693 179.0623 181.3851 178.2272 179.205 177.2553 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 9 9 12 12 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 14 10 14 8 10 8 10 2 4 2 4 14 15 14 15 121.0324 -115.1917 -106.7377 17.0382 -14.739 113.9041 110.7512 -120.6057 2.0648 -128.358 134.0462 3.6234 -12.7389 117.6733 112.8448 -116.743 -115.5279 7.4646 105.0886 -131.919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00061 0.00120 0.00166 0.00260 0.00320 0.00418 0.00776 0.00837 0.01029 0.01213 0.01467 0.01585 0.01684 0.01778 0.02023 0.02109 0.02212 0.02363 0.02374 0.02392 0.02535 0.02652 0.02709 0.06908 0.07188 0.07222 0.07348 0.07868 0.43988 0.44120 0.45156 0.45829 0.46162 0.54209 0.54249 0.54304 0.54341 0.54423 Angle between quadratic step and forces= 66.24 degrees. 1 2 0.00106754 0.00000076 0.00000058 0.00000015 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 1.86470 1.81628 3.25030 3.24771 1.81660 1.86220 1.81598 3.25150 3.28410 1.81563 1.86446 3.25278 1.86406 1.81677 1.86440 1.85452 1.94953 2.10615 1.85695 1.96958 2.08443 2.18140 1.96613 1.85439 2.07883 1.95552 1.85141 2.06670 1.95250 1.84788 3.05792 3.02604 3.08110 3.07038 3.06252 3.12523 3.16577 3.11065 3.12772 3.09369 2.11241 -2.01047 -1.86292 0.29737 -0.25724 1.98800 1.93297 -2.10497 0.03604 -2.24027 2.33955 0.06324 -0.22234 2.05379 1.96951 -2.03755 -2.01634 0.13028 1.83414 -2.30242 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -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 0.00001 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 0.00001 0.00001 -0.00024 -0.00000 0.00001 -0.00000 0.00000 -0.00013 -0.00021 0.00000 0.00003 -0.00019 0.00002 -0.00000 0.00005 -0.00004 0.00061 -0.00103 0.00011 0.00031 -0.00041 0.00045 0.00056 0.00003 0.00017 -0.00055 -0.00002 0.00094 -0.00076 0.00002 0.00017 -0.00013 -0.00019 0.00004 0.00049 -0.00019 -0.00004 -0.00021 0.00007 0.00029 -0.00028 -0.00060 -0.00123 -0.00155 0.00144 0.00233 0.00115 0.00205 0.00135 0.00006 0.00113 -0.00016 0.00118 0.00104 0.00128 0.00115 -0.00127 -0.00116 -0.00238 -0.00227 0.00001 0.00001 -0.00024 -0.00000 0.00001 -0.00000 0.00000 -0.00013 -0.00021 0.00000 0.00003 -0.00019 0.00002 -0.00000 0.00005 -0.00004 0.00061 -0.00103 0.00011 0.00031 -0.00041 0.00045 0.00056 0.00003 0.00017 -0.00055 -0.00002 0.00094 -0.00076 0.00002 0.00017 -0.00013 -0.00019 0.00004 0.00049 -0.00019 -0.00004 -0.00021 0.00007 0.00029 -0.00028 -0.00060 -0.00123 -0.00155 0.00144 0.00233 0.00115 0.00205 0.00135 0.00006 0.00113 -0.00016 0.00118 0.00104 0.00128 0.00115 -0.00127 -0.00116 -0.00238 -0.00227 1.86470 1.81629 3.25006 3.24770 1.81661 1.86220 1.81598 3.25137 3.28390 1.81563 1.86449 3.25259 1.86409 1.81677 1.86444 1.85447 1.95015 2.10512 1.85706 1.96989 2.08402 2.18185 1.96669 1.85442 2.07900 1.95497 1.85140 2.06763 1.95174 1.84789 3.05809 3.02591 3.08092 3.07042 3.06300 3.12504 3.16573 3.11044 3.12779 3.09398 2.11213 -2.01107 -1.86416 0.29583 -0.25581 1.99033 1.93412 -2.10292 0.03739 -2.24021 2.34067 0.06308 -0.22116 2.05483 1.97080 -2.03640 -2.01761 0.12912 1.83177 -2.30469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004352 0.001067 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.173486e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8953331973 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) -0.0094951365 0.000000 0.986755 0.000000 0.961134 1.558344 0.000000 3.292682 2.342030 3.793802 0.000000 4.370189 3.659226 4.914241 3.124132 0.000000 4.242416 3.717083 4.842928 3.695625 0.985433 0.000000 4.369409 4.220472 5.010491 4.910074 2.718927 1.737873 0.000000 5.034813 4.969979 5.578601 5.785193 3.383361 2.420337 0.960788 0.000000 5.011437 4.307512 5.428531 3.778979 0.960976 1.558573 3.172247 3.618780 0.000000 3.650137 3.684105 4.305558 4.781936 3.197028 2.305280 0.986631 1.557896 3.761838 0.000000 2.703091 1.718613 3.129399 0.961306 2.705390 3.198673 4.361640 5.173912 3.298625 4.197022 0.000000 3.182236 2.280163 3.678675 1.556396 1.720619 2.290931 3.650838 4.444986 2.347096 3.676405 0.986420 0.000000 2.703907 3.178105 3.318150 4.936343 4.384689 3.688097 2.706482 3.134902 5.028105 1.721297 4.345702 4.205549 0.000000 3.111134 3.652691 3.796898 5.323526 5.032563 4.338170 3.286066 3.738323 5.758190 2.337083 4.867657 4.798744 0.961391 0.000000 1.719985 2.277521 2.359830 4.255129 4.230874 3.724101 3.188325 3.741638 4.894662 2.280663 3.641000 3.684186 0.986597 1.554532 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.2882,-.117,.2008;-1.717,-.9088,.0571;-2.7987,-.2941,.9956;-.6468,-2.717,-.9772;1.9242,-1.2713,.0524;1.9475,-.2864,.0323;1.7865,1.4427,-.0365;2.2379,2.0615,.5435;2.4807,-1.5409,.788;.845,1.7354,-.0733;-.6068,-2.2014,-.1669;.3297,-1.9047,-.0778;-.8282,2.1382,-.1049;-1.178,2.5791,-.8843;-1.3996,1.3464,.0365; 2.0604391 2.0500009 1.0489514 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 -382.366847868757 -382.366847869 1 3.811496087642e+02 -1.312577423565e+03 3.451751288711e+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 1.74D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.34D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.29D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.75D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.32D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.11D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.122 0.045 46.823 0.636 -0.103 37.307 51.480 0.167 51.254 1.307 0.018 46.837 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1631.800S Sat Apr 22 00:50:43 2023 -19.12473 -19.12353 -19.12321 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43303 -0.43028 -0.38868 -0.38669 -0.35902 -0.32627 -0.32202 -0.32099 -0.32024 -0.31513 0.00576 0.03652 0.03850 0.06570 0.06739 0.11450 0.12284 0.12707 0.12923 0.14400 0.14967 0.16046 0.17323 0.18711 0.20380 0.20598 0.21196 0.22818 0.23625 0.24391 0.24950 0.27608 0.28233 0.29028 0.29518 0.29894 0.30922 0.33136 0.34974 0.37108 0.48634 0.48942 0.49522 0.50916 0.51197 0.56619 0.59186 0.59495 0.62650 0.63238 0.89004 0.93780 0.94675 0.95732 0.97102 0.98635 1.02610 1.02945 1.03237 1.03751 1.07330 1.07703 1.07750 1.08362 1.11732 1.23740 1.25989 1.26925 1.28791 1.29382 1.29714 1.30114 1.32592 1.35631 1.35961 1.36705 1.39358 1.41446 1.42579 1.45412 1.54175 1.58421 1.59840 1.61281 1.61929 1.70223 1.74859 1.76194 1.77828 1.80647 2.01746 2.02394 2.02694 2.02764 2.03294 2.30693 2.30914 2.31525 2.31652 2.32625 2.46120 2.49006 2.49339 2.50108 2.50746 2.67778 2.68335 2.70000 2.73358 2.73803 3.10281 3.10878 3.11245 3.11665 3.12223 3.13682 3.14022 3.17809 3.18475 3.20347 3.29684 3.30657 3.31244 3.31411 3.32160 3.65151 3.68826 3.70624 3.72539 3.74765 3.88258 3.88855 3.89480 3.90739 3.91151 4.95051 4.97092 4.97528 4.97768 4.98762 5.37702 5.38171 5.38804 5.39319 5.40493 5.65034 5.65646 5.65977 5.67037 5.67570 49.85579 49.85919 49.90845 49.91063 49.92343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701460 0.431765 0.268920 0.268304 -0.700792 0.436230 -0.704436 0.270383 0.267177 0.430565 -0.700018 0.432371 -0.694104 0.266185 0.428911 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000775 0.002615 -0.003489 0.000657 0.000992 -0.00000 8.62255284e-02 4.42727374e-02 3.73124137e-01 4.71223222e+01 4.50603304e-02 4.68231909e+01 6.35682402e-01 -1.02886419e-01 3.73068842e+01 0.0003 0.0008 0.0008 1.8110 4.1346 4.9852 26.0302 47.0248 71.0354 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 26.0168 47.0237 71.0353 75.4119 184.8455 188.4613 202.4646 234.7679 246.4599 249.7133 275.0727 309.0294 313.2713 315.1401 429.5209 446.0499 473.2996 487.7504 557.8864 747.3960 835.3012 895.8117 920.1290 1027.1843 1641.3867 1651.9136 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0.388745 9 0.143766e+01 0.157655 0.363014 10 0.142792e+01 0.154704 0.356219 11 0.136084e+01 0.133809 0.308106 12 0.129046e+01 0.110746 0.255002 13 0.128291e+01 0.108197 0.249134 14 0.127966e+01 0.107096 0.246597 15 0.114396e+01 0.058410 0.134494 16 0.113147e+01 0.053643 0.123518 17 0.111343e+01 0.046664 0.107448 18 0.110499e+01 0.043358 0.099836 19 0.107265e+01 0.030460 0.070136 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412319e+06 5.615233 12.929553 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2192 0.1125 0.9484 0.9799 -29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235 0.1982 0.0343 -0.2326 0.6947 4.7689 0.0235 6.0758 4.2152 0.3033 5.1201 2.1497 26.4930 -4.5198 -2.5869 -14.4959 3.2048 -527.6741 -533.4733 -39.7748 6.6326 6.6159 8.3357 10.7041 2.7954 0.1784 -162.2482 -83.1923 -80.8768 -10.3477 44.3710 -2.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668479 2.056E-9 6.194E-6 0.1238017 0.1363355 -382.2305124 -382.2295682 -382.2814857 0.6515652,1.1904569,-1.8420221,-1.3100166,-2.7190018,1.0666263 C01 [X(H10O5)] 0.3253472 -0.2036086 0.036184 -0.7749579 -0.2152311 0.0702317 -0.2163482 -0.7378705 -0.1444297 0.0688911 -0.0951734 -0.7960187 0.5034472 0.278006 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0.7844141 -0.6286035 -0.2149393 0.0526258 -0.1721778 -0.7153663 0.0036311 0.0694221 0.0246636 -0.9599434 0.2828056 0.0970183 0.0314947 0.0542677 0.2409151 -0.0027432 0.0398091 -0.0392207 0.2757704 0.408948 0.1976577 -0.1900312 0.2049937 0.452017 -0.2861648 -0.2094843 -0.2734075 0.6437486 41.2064565|3.6942571|44.4013078|-2.9446551|2.0054561|45.6446331 -0.000009758 0.000002295 -0.000006420 0.000004464 -0.000001176 -0.000001796 0.000006947 0.000002407 0.000000631 -0.000003448 -0.000003227 -0.000001882 0.000011569 0.000007619 -0.000001895 -0.000004339 0.000004059 -0.000003733 -0.000006713 -0.000012251 -0.000000747 0.000003061 0.000003382 -0.000002355 -0.000007303 -0.000007514 0.000004841 0.000002091 0.000003975 0.000012337 -0.000001592 -0.000000555 0.000008791 0.000002468 -0.000001077 -0.000002816 0.000002570 0.000009834 -0.000015718 0.000003242 0.000004734 0.000006839 -0.000003259 -0.000012502 0.000003923 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; 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/ CONF8 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 25 203.8953331973 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) -0.0094951365 0.000000 0.986755 0.000000 0.961134 1.558344 0.000000 3.292682 2.342030 3.793802 0.000000 4.370189 3.659226 4.914241 3.124132 0.000000 4.242416 3.717083 4.842928 3.695625 0.985433 0.000000 4.369409 4.220472 5.010491 4.910074 2.718927 1.737873 0.000000 5.034813 4.969979 5.578601 5.785193 3.383361 2.420337 0.960788 0.000000 5.011437 4.307512 5.428531 3.778979 0.960976 1.558573 3.172247 3.618780 0.000000 3.650137 3.684105 4.305558 4.781936 3.197028 2.305280 0.986631 1.557896 3.761838 0.000000 2.703091 1.718613 3.129399 0.961306 2.705390 3.198673 4.361640 5.173912 3.298625 4.197022 0.000000 3.182236 2.280163 3.678675 1.556396 1.720619 2.290931 3.650838 4.444986 2.347096 3.676405 0.986420 0.000000 2.703907 3.178105 3.318150 4.936343 4.384689 3.688097 2.706482 3.134902 5.028105 1.721297 4.345702 4.205549 0.000000 3.111134 3.652691 3.796898 5.323526 5.032563 4.338170 3.286066 3.738323 5.758190 2.337083 4.867657 4.798744 0.961391 0.000000 1.719985 2.277521 2.359830 4.255129 4.230874 3.724101 3.188325 3.741638 4.894662 2.280663 3.641000 3.684186 0.986597 1.554532 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.2882,-.117,.2008;-1.717,-.9088,.0571;-2.7987,-.2941,.9956;-.6468,-2.717,-.9772;1.9242,-1.2713,.0524;1.9475,-.2864,.0323;1.7865,1.4427,-.0365;2.2379,2.0615,.5435;2.4807,-1.5409,.788;.845,1.7354,-.0733;-.6068,-2.2014,-.1669;.3297,-1.9047,-.0778;-.8282,2.1382,-.1049;-1.178,2.5791,-.8843;-1.3996,1.3464,.0365; 2.0604391 2.0500009 1.0489514 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 -382.366847868757 -382.366847869 1 3.811496108844e+02 -1.312577423640e+03 3.451751268258e+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. PT36.200S Sat Apr 22 00:50:53 2023 -19.12473 -19.12353 -19.12321 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43303 -0.43028 -0.38868 -0.38669 -0.35902 -0.32627 -0.32202 -0.32099 -0.32024 -0.31513 0.00576 0.03652 0.03850 0.06570 0.06739 0.11450 0.12283 0.12707 0.12923 0.14400 0.14967 0.16046 0.17323 0.18711 0.20380 0.20598 0.21196 0.22818 0.23625 0.24391 0.24950 0.27608 0.28233 0.29028 0.29518 0.29894 0.30922 0.33136 0.34974 0.37108 0.48634 0.48942 0.49522 0.50916 0.51197 0.56619 0.59186 0.59495 0.62650 0.63238 0.89004 0.93780 0.94675 0.95732 0.97102 0.98635 1.02610 1.02945 1.03237 1.03751 1.07330 1.07703 1.07750 1.08362 1.11732 1.23740 1.25989 1.26925 1.28791 1.29382 1.29714 1.30114 1.32592 1.35631 1.35961 1.36705 1.39358 1.41446 1.42579 1.45412 1.54175 1.58421 1.59840 1.61281 1.61929 1.70223 1.74859 1.76194 1.77828 1.80647 2.01746 2.02394 2.02694 2.02764 2.03294 2.30693 2.30914 2.31525 2.31652 2.32625 2.46120 2.49006 2.49339 2.50108 2.50746 2.67778 2.68335 2.70000 2.73358 2.73803 3.10281 3.10878 3.11245 3.11665 3.12223 3.13682 3.14022 3.17809 3.18475 3.20347 3.29684 3.30657 3.31244 3.31411 3.32160 3.65151 3.68826 3.70624 3.72539 3.74765 3.88258 3.88855 3.89480 3.90739 3.91151 4.95051 4.97092 4.97528 4.97768 4.98762 5.37702 5.38171 5.38804 5.39319 5.40493 5.65034 5.65646 5.65977 5.67037 5.67570 49.85579 49.85919 49.90845 49.91063 49.92343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701460 0.431765 0.268920 0.268304 -0.700792 0.436230 -0.704437 0.270383 0.267177 0.430565 -0.700018 0.432371 -0.694105 0.266185 0.428911 -0.00000 0.2192 0.1125 0.9484 0.9799 -29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235 0.1982 0.0343 -0.2326 0.6947 4.7689 0.0235 6.0758 4.2152 0.3032 5.1201 2.1497 26.4930 -4.5198 -2.5869 -14.4959 3.2048 -527.6740 -533.4732 -39.7748 6.6326 6.6159 8.3357 10.7041 2.7954 0.1784 -162.2481 -83.1923 -80.8768 -10.3477 44.3710 -2.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668479 RMSD=1.854e-09 Dipole=0.3253471,-0.2036084,0.036184 Quadrupole=0.6515636,1.1904578,-1.8420215,-1.3100168,-2.7190027,1.0666276 PG=C01 [X(H10O5)] 0 -0.1996074254 0.6931963052 2.1843529026 0 -0.7385907272 -0.0417919025 1.8062331406 0 0.2409864698 0.3328735038 2.9588349122 0 -2.5414115568 -1.244802489 0.9187043617 0 -0.5372038583 -1.748608227 -1.4242713018 0 0.0673577588 -1.0168188716 -1.6889747529 0 1.0788578602 0.3658584591 -1.9809933793 0 1.9669216991 0.3314857031 -2.3460620355 0 -0.0735256952 -2.5674417525 -1.6191775144 0 1.1222286634 0.9753173513 -1.2063191378 0 -1.5894295143 -1.3177519312 1.0305846367 0 -1.2237092867 -1.5166416791 0.1363159681 0 1.151725099 1.9530150483 0.210049951 0 0.7861956589 2.8408384096 0.1607475728 0 0.6965715155 1.5154766727 0.9681845868 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; 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/ CONF8 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 25 203.8953331973 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) -0.0094951365 0.000000 0.986755 0.000000 0.961134 1.558344 0.000000 3.292682 2.342030 3.793802 0.000000 4.370189 3.659226 4.914241 3.124132 0.000000 4.242416 3.717083 4.842928 3.695625 0.985433 0.000000 4.369409 4.220472 5.010491 4.910074 2.718927 1.737873 0.000000 5.034813 4.969979 5.578601 5.785193 3.383361 2.420337 0.960788 0.000000 5.011437 4.307512 5.428531 3.778979 0.960976 1.558573 3.172247 3.618780 0.000000 3.650137 3.684105 4.305558 4.781936 3.197028 2.305280 0.986631 1.557896 3.761838 0.000000 2.703091 1.718613 3.129399 0.961306 2.705390 3.198673 4.361640 5.173912 3.298625 4.197022 0.000000 3.182236 2.280163 3.678675 1.556396 1.720619 2.290931 3.650838 4.444986 2.347096 3.676405 0.986420 0.000000 2.703907 3.178105 3.318150 4.936343 4.384689 3.688097 2.706482 3.134902 5.028105 1.721297 4.345702 4.205549 0.000000 3.111134 3.652691 3.796898 5.323526 5.032563 4.338170 3.286066 3.738323 5.758190 2.337083 4.867657 4.798744 0.961391 0.000000 1.719985 2.277521 2.359830 4.255129 4.230874 3.724101 3.188325 3.741638 4.894662 2.280663 3.641000 3.684186 0.986597 1.554532 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.2882,-.117,.2008;-1.717,-.9088,.0571;-2.7987,-.2941,.9956;-.6468,-2.717,-.9772;1.9242,-1.2713,.0524;1.9475,-.2864,.0323;1.7865,1.4427,-.0365;2.2379,2.0615,.5435;2.4807,-1.5409,.788;.845,1.7354,-.0733;-.6068,-2.2014,-.1669;.3297,-1.9047,-.0778;-.8282,2.1382,-.1049;-1.178,2.5791,-.8843;-1.3996,1.3464,.0365; 2.0604391 2.0500009 1.0489514 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 -382.366847868757 -382.366847869 1 3.811496108844e+02 -1.312577423640e+03 3.451751268258e+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 0.66338 25 27 -0.19129 -382.083417460 2 Singlet-A 7.8938 157.06 0.0344 0.000 23 26 0.17967 23 28 0.11272 24 26 0.62097 24 27 0.11881 24 28 0.12283 3 Singlet-A 7.9074 156.79 0.0683 0.000 22 28 -0.11424 23 26 0.63140 23 27 0.11581 24 26 -0.18205 24 28 0.10095 4 Singlet-A 7.9189 156.57 0.0428 0.000 22 26 0.64705 22 27 0.14325 23 28 -0.12588 5 Singlet-A 8.0122 154.74 0.1103 0.000 21 26 0.63120 21 27 -0.17023 25 28 -0.17616 25 30 -0.10756 6 Singlet-A 8.6425 143.46 0.0019 0.000 21 30 0.13626 25 26 0.22723 25 27 0.61286 25 28 -0.13781 7 Singlet-A 8.6869 142.73 0.0040 0.000 20 26 -0.25847 21 26 0.19617 21 27 0.18026 22 27 0.10278 23 27 -0.11437 23 28 -0.12540 24 28 -0.10063 25 27 0.10716 25 28 0.46746 25 30 0.17339 8 Singlet-A 8.7555 141.61 0.0050 0.000 22 26 -0.13549 22 27 0.26900 22 29 -0.15123 23 27 -0.19091 23 29 0.11386 24 26 -0.20666 24 27 0.46402 24 29 -0.12581 25 28 -0.12686 9 Singlet-A 8.7643 141.47 0.0049 0.000 21 26 0.16862 22 26 0.11445 22 27 -0.16295 23 27 0.22270 23 28 0.27524 24 26 -0.12489 24 27 0.18685 24 28 0.32589 24 29 0.12146 24 30 -0.14437 25 28 0.22878 25 30 0.11609 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12625 22 28 0.34432 22 29 -0.15666 23 26 0.21342 23 27 -0.19456 23 28 0.34871 23 29 -0.18739 24 28 -0.24170 25 28 0.10047 11 Singlet-A 8.9149 139.08 0.0045 0.000 20 26 0.28208 21 28 0.10130 22 27 0.19525 22 28 0.16977 23 27 0.42798 23 28 -0.17613 24 27 0.20244 24 28 -0.21796 25 28 0.10875 12 Singlet-A 8.9337 138.78 0.0230 0.000 20 26 0.18032 21 27 -0.28143 22 27 0.38930 23 27 -0.10191 24 27 -0.27609 24 28 0.24484 25 28 0.21698 13 Singlet-A 8.9542 138.46 0.0051 0.000 20 26 -0.13562 21 27 0.34316 22 27 0.33822 23 27 0.23225 23 28 0.27222 24 27 -0.21666 25 28 -0.19681 14 Singlet-A 8.9751 138.14 0.0039 0.000 20 26 0.13916 21 27 0.29983 22 28 0.36561 23 27 -0.16758 23 28 -0.23474 24 28 0.34423 15 Singlet-A 9.0267 137.35 0.0131 0.000 20 26 0.39070 21 27 0.19419 21 28 0.30429 22 28 -0.34367 23 27 -0.18053 24 28 -0.10968 16 Singlet-A 9.0740 136.64 0.0080 0.000 20 26 -0.30223 21 27 -0.11498 21 28 0.56377 21 30 0.11131 25 27 -0.12685 17 Singlet-A 9.4633 131.02 0.0156 0.000 20 27 0.12814 21 27 -0.24476 24 29 0.14119 25 28 -0.15554 25 29 0.16393 25 30 0.53922 18 Singlet-A 9.4963 130.56 0.0016 0.000 22 27 0.17790 22 29 0.23320 22 30 -0.11627 23 27 -0.10746 23 29 -0.29500 24 27 0.14159 24 29 0.40805 24 30 -0.18079 25 29 -0.10299 25 30 -0.17425 19 Singlet-A 9.5215 130.22 0.0153 0.000 19 26 0.13415 20 28 0.12752 22 28 0.19893 22 29 0.34349 22 30 0.10803 23 28 0.12165 23 29 0.42213 24 28 -0.14754 24 30 -0.21194 20 Singlet-A 9.5463 129.88 0.0018 0.000 22 29 0.39379 22 30 -0.17597 23 28 0.20247 23 30 0.31338 24 27 0.13442 24 28 0.10123 24 29 -0.15262 24 30 0.28039 25 29 0.12827 PT1664.100S Sat Apr 22 00:57:50 2023 -19.12473 -19.12353 -19.12321 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54002 -0.53801 -0.53412 -0.53263 -0.43303 -0.43028 -0.38868 -0.38669 -0.35902 -0.32627 -0.32202 -0.32099 -0.32024 -0.31513 0.00576 0.03652 0.03850 0.06570 0.06739 0.11450 0.12283 0.12707 0.12923 0.14400 0.14967 0.16046 0.17323 0.18711 0.20380 0.20598 0.21196 0.22818 0.23625 0.24391 0.24950 0.27608 0.28233 0.29028 0.29518 0.29894 0.30922 0.33136 0.34974 0.37108 0.48634 0.48942 0.49522 0.50916 0.51197 0.56619 0.59186 0.59495 0.62650 0.63238 0.89004 0.93780 0.94675 0.95732 0.97102 0.98635 1.02610 1.02945 1.03237 1.03751 1.07330 1.07703 1.07750 1.08362 1.11732 1.23740 1.25989 1.26925 1.28791 1.29382 1.29714 1.30114 1.32592 1.35631 1.35961 1.36705 1.39358 1.41446 1.42579 1.45412 1.54175 1.58421 1.59840 1.61281 1.61929 1.70223 1.74859 1.76194 1.77828 1.80647 2.01746 2.02394 2.02694 2.02764 2.03294 2.30693 2.30914 2.31525 2.31652 2.32625 2.46120 2.49006 2.49339 2.50108 2.50746 2.67778 2.68335 2.70000 2.73358 2.73803 3.10281 3.10878 3.11245 3.11665 3.12223 3.13682 3.14022 3.17809 3.18475 3.20347 3.29684 3.30657 3.31244 3.31411 3.32160 3.65151 3.68826 3.70624 3.72539 3.74765 3.88258 3.88855 3.89480 3.90739 3.91151 4.95051 4.97092 4.97528 4.97768 4.98762 5.37702 5.38171 5.38804 5.39319 5.40493 5.65034 5.65646 5.65977 5.67037 5.67570 49.85579 49.85919 49.90845 49.91063 49.92343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.701460 0.431765 0.268920 0.268304 -0.700792 0.436230 -0.704437 0.270383 0.267177 0.430565 -0.700018 0.432371 -0.694105 0.266185 0.428911 -0.00000 0.2192 0.1125 0.9484 0.9799 -29.5958 -29.7597 -30.0266 0.6947 4.7689 0.0235 0.1982 0.0343 -0.2326 0.6947 4.7689 0.0235 6.0758 4.2152 0.3032 5.1201 2.1497 26.4930 -4.5198 -2.5869 -14.4959 3.2048 -527.6740 -533.4732 -39.7748 6.6326 6.6159 8.3357 10.7041 2.7954 0.1784 -162.2481 -83.1923 -80.8768 -10.3477 44.3710 -2.2493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668479 RMSD=1.854e-09 PG=C01 [X(H10O5)] 0 -0.1996074254 0.6931963052 2.1843529026 0 -0.7385907272 -0.0417919025 1.8062331406 0 0.2409864698 0.3328735038 2.9588349122 0 -2.5414115568 -1.244802489 0.9187043617 0 -0.5372038583 -1.748608227 -1.4242713018 0 0.0673577588 -1.0168188716 -1.6889747529 0 1.0788578602 0.3658584591 -1.9809933793 0 1.9669216991 0.3314857031 -2.3460620355 0 -0.0735256952 -2.5674417525 -1.6191775144 0 1.1222286634 0.9753173513 -1.2063191378 0 -1.5894295143 -1.3177519312 1.0305846367 0 -1.2237092867 -1.5166416791 0.1363159681 0 1.151725099 1.9530150483 0.210049951 0 0.7861956589 2.8408384096 0.1607475728 0 0.6965715155 1.5154766727 0.9681845868 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:-.1996,.6932,2.1844;-.7386,-.0418,1.8062;.241,.3329,2.9588;-2.5414,-1.2448,.9187;-.5372,-1.7486,-1.4243;.0674,-1.0168,-1.689;1.0789,.3659,-1.981;1.9669,.3315,-2.3461;-.0735,-2.5674,-1.6192;1.1222,.9753,-1.2063;-1.5894,-1.3178,1.0306;-1.2237,-1.5166,.1363;1.1517,1.953,.21;.7862,2.8408,.1607;.6966,1.5155,.9682; 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/ CONF8 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 25 203.8953331973 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) -0.0094951365 0.000000 0.986755 0.000000 0.961134 1.558344 0.000000 3.292682 2.342030 3.793802 0.000000 4.370189 3.659226 4.914241 3.124132 0.000000 4.242416 3.717083 4.842928 3.695625 0.985433 0.000000 4.369409 4.220472 5.010491 4.910074 2.718927 1.737873 0.000000 5.034813 4.969979 5.578601 5.785193 3.383361 2.420337 0.960788 0.000000 5.011437 4.307512 5.428531 3.778979 0.960976 1.558573 3.172247 3.618780 0.000000 3.650137 3.684105 4.305558 4.781936 3.197028 2.305280 0.986631 1.557896 3.761838 0.000000 2.703091 1.718613 3.129399 0.961306 2.705390 3.198673 4.361640 5.173912 3.298625 4.197022 0.000000 3.182236 2.280163 3.678675 1.556396 1.720619 2.290931 3.650838 4.444986 2.347096 3.676405 0.986420 0.000000 2.703907 3.178105 3.318150 4.936343 4.384689 3.688097 2.706482 3.134902 5.028105 1.721297 4.345702 4.205549 0.000000 3.111134 3.652691 3.796898 5.323526 5.032563 4.338170 3.286066 3.738323 5.758190 2.337083 4.867657 4.798744 0.961391 0.000000 1.719985 2.277521 2.359830 4.255129 4.230874 3.724101 3.188325 3.741638 4.894662 2.280663 3.641000 3.684186 0.986597 1.554532 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.2882,-.117,.2008;-1.717,-.9088,.0571;-2.7987,-.2941,.9956;-.6468,-2.717,-.9772;1.9242,-1.2713,.0524;1.9475,-.2864,.0323;1.7865,1.4427,-.0365;2.2379,2.0615,.5435;2.4807,-1.5409,.788;.845,1.7354,-.0733;-.6068,-2.2014,-.1669;.3297,-1.9047,-.0778;-.8282,2.1382,-.1049;-1.178,2.5791,-.8843;-1.3996,1.3464,.0365; 2.0604391 2.0500009 1.0489514 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 -382.370957719664 -382.382454012480 -0.011496292816 -382.382521674869 -0.000067662390 -382.382555828693 -0.000034153824 -382.382565942285 -0.000010113591 -382.382566001275 -0.000000058991 -382.382566003305 -0.000000002030 -382.382566004208 -0.000000000902 -382.382566004264 -0.000000000056 -382.382566004 9 3.811081265692e+02 -1.312610287593e+03 3.452337569587e+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. PT365.900S Sat Apr 22 00:59:37 2023 -19.12414 -19.12296 -19.12257 -19.12235 -19.12171 -1.02392 -1.01489 -1.01403 -0.99909 -0.99810 -0.54308 -0.53814 -0.53613 -0.53238 -0.53082 -0.43274 -0.42994 -0.38863 -0.38664 -0.35939 -0.32616 -0.32186 -0.32106 -0.32033 -0.31525 0.00473 0.03536 0.03736 0.06432 0.06644 0.11420 0.12348 0.12678 0.12869 0.14260 0.14848 0.15936 0.17190 0.18594 0.20075 0.20380 0.20689 0.22552 0.23481 0.24214 0.24760 0.26873 0.27467 0.28804 0.29220 0.29559 0.30372 0.32425 0.34387 0.36318 0.46504 0.47209 0.47606 0.48984 0.49314 0.52528 0.55838 0.56114 0.57555 0.58712 0.58820 0.60645 0.61490 0.63702 0.66195 0.69577 0.69991 0.71486 0.76710 0.77965 0.79012 0.80244 0.81243 0.82026 0.83659 0.84838 0.85242 0.86792 0.86934 0.89057 0.91282 0.93199 0.94123 0.94481 0.95485 1.00173 1.01377 1.02851 1.03447 1.05373 1.07913 1.08689 1.10026 1.11669 1.12241 1.13226 1.13414 1.14607 1.14957 1.15916 1.18195 1.19145 1.19490 1.20484 1.25037 1.26655 1.28123 1.29567 1.30721 1.33232 1.36165 1.38441 1.44099 1.47859 1.48655 1.49642 1.52021 1.55891 1.56650 1.57934 1.59028 1.60527 1.65044 1.67712 1.70525 1.75747 1.80615 1.86797 1.88376 1.89407 2.16722 2.17536 2.18648 2.20777 2.21326 2.67857 2.69721 2.70333 2.72679 2.75076 2.76637 2.77240 2.83150 2.83884 2.87684 3.02825 3.11156 3.13196 3.14140 3.15215 3.16322 3.16448 3.20546 3.28505 3.29025 3.31385 3.32719 3.33026 3.33728 3.35462 3.38855 3.40925 3.41783 3.42292 3.43054 3.51524 3.51617 3.53377 3.53933 3.54925 3.75832 3.77081 3.79320 3.79850 3.82588 3.98121 3.99230 3.99660 4.01406 4.01769 4.12242 4.14736 4.18784 4.21228 4.25663 4.27612 4.28230 4.30542 4.31868 4.35141 4.63174 4.63965 4.64728 4.64957 4.65437 4.81228 4.82334 4.84405 4.84518 4.87808 5.08268 5.08842 5.10280 5.11069 5.11250 5.12203 5.14721 5.17533 5.19151 5.20060 5.25208 5.25686 5.26518 5.26849 5.27807 5.37982 5.38831 5.39053 5.41785 5.42861 5.46588 5.48153 5.48625 5.50186 5.50794 5.54543 5.57843 5.58261 5.58697 5.59171 5.59647 5.61936 5.62914 5.70353 5.70692 5.78191 5.78412 5.79855 5.85688 5.86824 6.92337 6.93110 6.97560 6.99138 7.00288 7.00377 7.00871 7.04751 7.06271 7.09055 14.36677 14.37188 14.37505 14.37961 14.38086 14.39241 14.40581 14.40953 14.41966 14.42405 14.43655 14.43866 14.44687 14.45342 14.46903 14.65408 14.65643 14.65774 14.66415 14.66989 15.06359 15.06556 15.06737 15.06929 15.07801 49.98992 49.99945 50.01266 50.01717 50.01857 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 -0.710576 0.480833 0.229794 0.231062 -0.695621 0.466655 -0.697428 0.225489 0.226197 0.474515 -0.712331 0.481415 -0.709791 0.231049 0.478737 -0.00000 0.2040 0.0967 0.8698 0.8987 -29.3595 -29.5194 -29.9303 0.6479 4.4863 0.0325 0.2436 0.0837 -0.3272 0.6479 4.4863 0.0325 5.8067 4.0407 0.2469 4.9044 2.0474 25.3344 -4.3843 -2.5407 -13.8735 3.1523 -525.8292 -531.2097 -39.3571 6.3337 5.9356 8.1163 10.6952 2.5729 0.1426 -162.0159 -82.7391 -80.4984 -10.1733 43.0532 -2.2672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.382566 RMSD=3.469e-09 Dipole=0.2969389,-0.189114,0.0327277 Quadrupole=0.5875586,1.1201058,-1.7076644,-1.1805154,-2.5863859,1.03194 PG=C01 [X(H10O5)] 0 -0.1996074254 0.6931963052 2.1843529026 0 -0.7385907272 -0.0417919025 1.8062331406 0 0.2409864698 0.3328735038 2.9588349122 0 -2.5414115568 -1.244802489 0.9187043617 0 -0.5372038583 -1.748608227 -1.4242713018 0 0.0673577588 -1.0168188716 -1.6889747529 0 1.0788578602 0.3658584591 -1.9809933793 0 1.9669216991 0.3314857031 -2.3460620355 0 -0.0735256952 -2.5674417525 -1.6191775144 0 1.1222286634 0.9753173513 -1.2063191378 0 -1.5894295143 -1.3177519312 1.0305846367 0 -1.2237092867 -1.5166416791 0.1363159681 0 1.151725099 1.9530150483 0.210049951 0 0.7861956589 2.8408384096 0.1607475728 0 0.6965715155 1.5154766727 0.9681845868