Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF9 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.5424,.8667,2.0289;-.0703,.6449,2.8367;-.8559,-.0003,1.6737;-.8822,-2.1558,1.492;-.6318,-1.5818,-1.5301;.0304,-.8642,-1.6742;1.1836,.3632,-1.9252;1.2173,.9049,-1.1007;-1.4111,-1.2967,-2.0175;2.0325,-.089,-1.955;-1.3978,-1.4762,1.0477;-1.1079,-1.5179,.1051;1.2742,1.8513,.3135;.9135,2.7037,.0508;.6104,1.484,.9457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070877/Gau-112298.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070877/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF9 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 8 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9615 0.988 1.698 1.6922 0.9618 0.9871 0.9623 1.7043 1.7027 0.9871 0.9623 1.7026 0.9871 0.9621 0.9876 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 3 3 4 8 8 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 15 104.7969 106.6468 107.767 104.7107 107.4658 104.3961 107.1878 105.2665 104.6912 105.8866 107.2225 104.6989 104.6658 107.6104 104.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 3 6 8 12 15 3 6 8 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 -2 179.5337 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 180.2794 180.4113 180.2665 180.1628 180.5131 179.564 180.2626 179.132 179.3898 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 4 3 4 14 15 14 15 -16.881 -128.2678 96.5224 -14.8645 123.1015 -126.0989 10.914 121.7136 103.2475 -145.7178 -7.5224 103.5123 13.5424 -98.8963 -97.192 150.3693 -112.2757 -1.403 136.1087 -113.0186 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 260 175 206.4052637272 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 4.85D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00243 0.00371 0.00403 0.00618 0.01221 0.01420 0.01674 0.02038 0.02397 0.02803 0.03454 0.03942 0.04220 0.04534 0.05193 0.06065 0.06396 0.07383 0.07499 0.08349 0.08572 0.09008 0.09378 0.10472 0.10848 0.13167 0.15966 0.16434 0.48380 0.48701 0.49943 0.49986 0.50615 0.54808 0.55058 0.55566 0.55927 0.57509 -1.31544630e-05 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 1.82415 1.86395 3.31703 3.32053 1.82394 1.86374 1.82347 3.31361 3.31081 1.86405 1.82365 3.31032 1.86386 1.82333 1.86321 1.83550 1.91792 1.89940 1.83641 1.89369 1.92842 1.89690 1.93212 1.83982 1.92143 1.89024 1.83636 1.92720 1.90147 1.83743 3.11658 3.12410 3.12555 3.12622 3.12861 3.20555 3.12367 3.17820 3.12839 3.17805 -0.26861 -2.27362 1.80155 -0.20346 2.09412 -2.11375 0.10094 2.17625 1.82740 -2.44836 -0.23775 1.76968 0.26202 -1.79296 -1.73853 2.48967 -1.90563 0.09565 2.30147 -1.98044 -0.00022 -0.00007 -0.00002 0.00005 -0.00011 -0.00000 0.00016 0.00003 0.00004 -0.00010 0.00006 0.00002 -0.00004 0.00016 0.00005 0.00013 -0.00010 0.00005 0.00002 -0.00005 0.00003 0.00001 0.00009 -0.00010 -0.00001 0.00007 -0.00004 -0.00001 0.00004 0.00005 0.00001 0.00000 0.00006 -0.00005 -0.00018 -0.00012 0.00005 -0.00007 -0.00013 -0.00024 0.00001 0.00004 -0.00004 -0.00001 0.00014 0.00008 -0.00002 -0.00009 0.00001 -0.00005 -0.00000 -0.00006 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00009 -0.00007 0.00003 -0.00001 -0.00001 0.00004 0.00009 -0.00000 -0.00001 0.00001 0.00006 0.00008 -0.00001 -0.00000 0.00007 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00005 0.00004 -0.00000 0.00001 -0.00002 0.00003 -0.00006 -0.00017 -0.00020 -0.00010 -0.00003 -0.00020 -0.00031 -0.00022 -0.00019 -0.00030 -0.00027 0.00021 0.00006 0.00014 -0.00001 -0.00013 -0.00018 -0.00009 -0.00015 0.00018 0.00016 0.00023 0.00021 0.00008 0.00009 0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00009 -0.00000 -0.00001 0.00001 0.00006 0.00008 -0.00001 -0.00000 0.00007 -0.00001 0.00001 -0.00000 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00005 0.00004 -0.00000 0.00001 -0.00002 0.00003 -0.00006 -0.00017 -0.00020 -0.00010 -0.00003 -0.00020 -0.00031 -0.00022 -0.00019 -0.00030 -0.00027 0.00021 0.00006 0.00014 -0.00001 -0.00013 -0.00018 -0.00009 -0.00015 0.00018 0.00016 0.00023 0.00021 0.00008 0.00009 0.00012 0.00013 1.82415 1.86394 3.31706 3.32062 1.82393 1.86373 1.82347 3.31367 3.31089 1.86404 1.82365 3.31039 1.86385 1.82334 1.86321 1.83552 1.91787 1.89944 1.83642 1.89370 1.92837 1.89692 1.93209 1.83980 1.92140 1.89026 1.83637 1.92716 1.90152 1.83743 3.11659 3.12408 3.12557 3.12616 3.12844 3.20535 3.12357 3.17817 3.12819 3.17774 -0.26884 -2.27381 1.80124 -0.20373 2.09433 -2.11369 0.10108 2.17624 1.82727 -2.44854 -0.23784 1.76953 0.26220 -1.79280 -1.73830 2.48989 -1.90554 0.09574 2.30160 -1.98031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000081 0.000568 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.438257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 8 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9653 0.9864 1.7553 1.7571 0.9652 0.9862 0.9649 1.7535 1.752 0.9864 0.965 1.7517 0.9863 0.9649 0.986 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 3 4 8 8 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 15 105.1662 109.8885 108.8275 105.2186 108.5005 110.4905 108.6844 110.7024 105.4141 110.0899 108.3028 105.2159 110.4206 108.9462 105.2772 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 7 5 1 1 5 7 5 3 6 8 12 15 3 6 8 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 -2 178.5669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 178.998 179.0806 179.1194 179.2564 183.6645 178.9728 182.0976 179.2434 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 4 3 4 14 15 14 -15.3905 -130.2687 103.221 -11.6572 119.9843 -121.1088 5.7832 124.6901 104.7021 -140.2805 -13.622 101.3953 15.0126 -102.7292 -99.6104 142.6478 -109.1844 5.4803 131.8645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0100144522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.5424,.8667,2.0289;-.0703,.6449,2.8367;-.8559,-.0003,1.6737;-.8822,-2.1558,1.4919;-.6318,-1.5818,-1.5301;.0304,-.8642,-1.6742;1.1836,.3632,-1.9252;1.2173,.9049,-1.1007;-1.4111,-1.2967,-2.0175;2.0325,-.089,-1.955;-1.3978,-1.4762,1.0477;-1.1079,-1.5179,.1051;1.2742,1.8513,.3135;.9136,2.7037,.0508;.6104,1.484,.9457; 0.000000 0.961533 0.000000 0.988036 1.544676 0.000000 3.088546 3.211108 2.163253 0.000000 4.320883 4.933824 3.579942 3.086253 0.000000 4.127560 4.757640 3.569340 3.539121 0.987114 0.000000 4.343709 4.932292 4.152634 4.721211 2.689809 1.702720 0.000000 3.590589 4.150722 3.579819 4.527406 3.128499 2.206145 0.987138 0.000000 4.669941 5.397271 3.951435 3.651563 0.962326 1.543669 3.081579 3.549056 0.000000 4.838891 5.283987 4.638812 4.964728 3.083491 2.165213 0.962297 1.543462 3.649779 0.000000 2.680208 3.075962 1.692217 0.961786 2.691318 3.134185 4.345742 4.138113 3.070507 4.765265 0.000000 3.115656 3.635384 2.197088 1.543132 1.704268 2.211056 3.593263 3.567947 2.155485 4.018426 0.987128 0.000000 2.685546 3.103187 3.133104 4.700595 4.338001 3.587676 2.689699 1.702583 4.749106 3.079886 4.330230 4.131505 0.000000 3.067163 3.601126 3.616220 5.377412 4.822204 4.060208 3.075017 2.157299 5.068056 3.615869 4.879343 4.680965 0.962124 0.000000 1.697991 2.177877 2.209811 3.971657 4.131855 3.565672 3.134840 2.211685 4.538633 3.593179 3.578518 3.559567 0.987592 1.542923 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:-2.1253,.7807,-.1985;-2.6864,.9789,.5568;-1.8697,-.1665,-.0812;-1.6029,-2.0077,1.0226;1.2615,-1.9014,-.1216;1.6059,-.9785,-.0588;2.2071,.6099,.0627;1.4286,1.2168,.0688;1.408,-2.1551,-1.0382;2.5741,.6748,.9499;-1.4178,-1.7866,.1051;-.4343,-1.826,.0314;.0922,2.2717,.0692;.1582,2.7487,-.7637;-.7228,1.7214,-.0227; 2.1161217 2.1009259 1.0772722 -19.12148 -19.12134 -19.12133 -19.12114 -19.12080 -1.02654 -1.01589 -1.01555 -0.99761 -0.99729 -0.53351 -0.53196 -0.53138 -0.52917 -0.52791 -0.43188 -0.42840 -0.39586 -0.39209 -0.37470 -0.32586 -0.32415 -0.32167 -0.32059 -0.31864 0.01275 0.05213 0.05304 0.08756 0.09353 0.11150 0.12734 0.13421 0.13658 0.14778 0.15460 0.16985 0.17298 0.18554 0.19668 0.20058 0.21788 0.22212 0.22837 0.23894 0.25771 0.26695 0.29364 0.30306 0.30582 0.31287 0.34238 0.37043 0.37175 0.41760 0.47237 0.49477 0.50006 0.54122 0.54769 0.57731 0.57924 0.61551 0.64789 0.65268 0.88108 0.94111 0.94581 0.96161 0.96824 0.97901 1.01578 1.02003 1.02393 1.02599 1.09301 1.09947 1.10426 1.10614 1.11289 1.19927 1.23430 1.26506 1.28523 1.29943 1.30875 1.31759 1.33330 1.35865 1.36917 1.40355 1.41291 1.43581 1.44242 1.46064 1.57447 1.59618 1.60788 1.62874 1.63432 1.69371 1.75173 1.76680 1.78632 1.81685 2.01657 2.02320 2.02713 2.03533 2.05028 2.27979 2.32966 2.33328 2.38036 2.38477 2.59469 2.60236 2.60522 2.63266 2.64867 2.70994 2.71957 2.78397 2.80132 2.80627 3.07292 3.07556 3.10207 3.10819 3.11471 3.11616 3.13017 3.15748 3.16883 3.18761 3.29433 3.30174 3.31764 3.33491 3.35411 3.63229 3.66237 3.71207 3.73340 3.75671 3.89177 3.90581 3.90932 3.92732 3.93468 4.98041 4.99273 4.99610 5.00468 5.01575 5.39512 5.40002 5.40777 5.41178 5.41575 5.65930 5.66877 5.67166 5.67576 5.68258 49.86640 49.87332 49.92172 49.92214 49.94352 1-A. -0.3847 0.5353 1.8030 1.9197 -35.1492 -36.8599 -28.0295 -0.6993 -6.1812 -1.9253 -1.8030 -3.5137 5.3167 -0.6993 -6.1812 -1.9253 -10.3745 10.1616 2.3142 -0.5276 5.6477 29.4904 3.8708 -4.8495 -14.1310 10.7487 -558.7843 -580.8528 -34.9541 -15.0546 -17.7925 0.9882 -37.5439 -7.7510 -1.5856 -199.6601 -80.7165 -76.1322 20.1505 -33.9164 3.1548 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:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; 0.000000 0.965301 0.000000 0.986362 1.550133 0.000000 3.223282 3.397021 2.276898 0.000000 4.405423 5.055189 3.676783 3.143808 0.000000 4.224625 4.883269 3.671748 3.618368 0.986247 0.000000 4.428889 5.026596 4.239959 4.831506 2.738052 1.752003 0.000000 3.688843 4.262182 3.679568 4.687138 3.189039 2.269317 0.986414 0.000000 4.837333 5.591523 4.141179 3.763385 0.964936 1.550295 3.144507 3.628667 0.000000 4.935552 5.393191 4.743937 5.126970 3.206028 2.279520 0.965035 1.552525 3.760237 0.000000 2.742031 3.170968 1.757147 0.965187 2.739670 3.188849 4.416926 4.234492 3.205126 4.879284 0.000000 3.182099 3.735576 2.269118 1.550517 1.753487 2.268237 3.674117 3.669449 2.278244 4.151943 0.986313 0.000000 2.740796 3.194273 3.192893 4.905334 4.411510 3.671166 2.737654 1.751744 4.839980 3.155307 4.426050 4.230354 0.000000 3.156196 3.701390 3.715028 5.599324 4.932774 4.191121 3.199448 2.275746 5.202114 3.741659 5.007247 4.814727 0.964864 0.000000 1.755296 2.272818 2.274084 4.185485 4.216664 3.657949 3.189738 2.272069 4.660380 3.673980 3.684799 3.665287 0.985970 1.550621 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:2.1924,-.7512,-.1496;2.7731,-.9556,.5939;1.9244,.1887,-.017;1.5742,2.1973,.9965;-1.3257,1.9001,-.1807;-1.6609,.9789,-.0724;-2.2255,-.6646,.1504;-1.4499,-1.273,.1125;-1.5631,2.1518,-1.0815;-2.5994,-.7803,1.0324;1.3983,1.8605,.1093;.417,1.8845,.0131;-.0509,-2.3198,-.0121;-.0835,-2.8292,-.8309;.7598,-1.7634,-.0843; 2.0262543 2.0191767 1.0351346 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= 6.49D-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 -1.51356271e-01 2.10614889e-01 7.09356202e-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 -0.001227907 0.002295894 -0.000714557 0.001622772 -0.000190576 0.003610090 -0.000721163 -0.001040963 -0.000396875 0.001339586 -0.002897358 0.002138267 -0.000165130 -0.002090728 0.000591554 0.001121107 0.001083057 -0.000491136 -0.001120196 -0.000106245 -0.001897457 0.000310355 0.001083661 0.001384053 -0.002577266 0.000173326 -0.002137482 0.002999212 -0.001252192 -0.001005279 -0.002513790 0.000660904 0.000501912 0.000344001 -0.000310423 -0.001659015 0.001912310 -0.000518830 -0.000380614 -0.000356607 0.003471837 -0.000697740 -0.000967285 -0.000361362 0.001154277 0.003610090 0.001541383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395316341341 -382.395371652667 -0.000055311326 -382.395372089919 -0.000000437252 -382.395372170359 -0.000000080440 -382.395372210513 -0.000000040154 -382.395372210613 -0.000000000100 -382.395372210789 -0.000000000176 -382.395372211 7 3.810725857752e+02 -1.310226679482e+03 3.439707242627e+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) PT4738.200S Sat Apr 22 01:27:37 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 -0.772815 0.317226 0.457427 0.313297 -0.767648 0.450709 -0.763130 0.446609 0.316071 0.315490 -0.760206 0.447176 -0.761975 0.315452 0.446315 -0.00000 -19.12275 -19.12274 -19.12263 -19.12258 -19.12251 -1.02309 -1.01392 -1.01380 -0.99846 -0.99833 -0.53340 -0.53105 -0.53085 -0.53032 -0.52864 -0.42956 -0.42610 -0.39418 -0.39070 -0.37218 -0.32631 -0.32441 -0.32269 -0.32255 -0.31960 0.01199 0.05066 0.05126 0.08588 0.09069 0.11100 0.12564 0.13261 0.13446 0.14669 0.15474 0.16693 0.17026 0.18414 0.19679 0.20037 0.21687 0.22247 0.22768 0.23818 0.24676 0.26182 0.28435 0.29291 0.29605 0.30447 0.33054 0.35582 0.35682 0.40113 0.47889 0.49671 0.49966 0.53146 0.53763 0.58580 0.58810 0.59794 0.63776 0.64251 0.88800 0.94701 0.95205 0.96586 0.96806 0.98458 1.01471 1.01933 1.02261 1.02368 1.08397 1.08858 1.09455 1.09645 1.11233 1.21619 1.23889 1.26902 1.28253 1.29214 1.29830 1.29961 1.32051 1.34268 1.34890 1.38225 1.39278 1.41136 1.41789 1.44008 1.54982 1.59385 1.59907 1.62207 1.62621 1.68960 1.74928 1.75766 1.77818 1.80428 2.01871 2.02504 2.02624 2.03127 2.04420 2.26604 2.30006 2.30212 2.34632 2.34925 2.56062 2.56604 2.57157 2.57968 2.58656 2.69577 2.69983 2.73669 2.76407 2.76814 3.07319 3.08001 3.09831 3.10750 3.11161 3.11763 3.12931 3.15139 3.16141 3.17957 3.29072 3.29659 3.31168 3.32464 3.34080 3.64275 3.67506 3.70204 3.72215 3.73807 3.88330 3.89365 3.89808 3.91107 3.91489 4.97905 4.98729 4.98964 4.99187 5.00287 5.37842 5.38839 5.38932 5.40540 5.40921 5.64997 5.65498 5.65618 5.65925 5.66885 49.85735 49.86450 49.90723 49.90780 49.92416 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 -0.758969 0.319003 0.442741 0.317057 -0.756819 0.438067 -0.755564 0.436714 0.318133 0.318296 -0.754940 0.436407 -0.754026 0.318866 0.435036 -0.00000 9.74481425e-02 -2.17670308e-01 7.07283432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2477 -0.5533 1.7977 1.8972 -34.0072 -34.9176 -27.4707 -0.7673 6.3171 2.3405 -1.8753 -2.7858 4.6611 -0.7673 6.3171 2.3405 9.9452 -9.1148 2.1128 1.3577 -5.1267 28.9314 -5.1760 3.7578 -12.5590 13.0365 -568.8587 -585.0364 -35.3615 -16.6860 22.5928 3.0930 46.7618 7.0005 1.4039 -199.9043 -79.8191 -75.0590 -23.4096 35.0756 2.4896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953722 7.66E-9 1.232E-4 -2.9340342,0.8852606,2.0487737,-1.9282959,3.7499753,-3.1555369 C01 [X(H10O5)] 0.6240458 -0.1986065 0.3581182 0.000084138 -0.000392372 0.000125834 -0.000047316 0.000248531 -0.000172058 -0.000146832 0.000211127 -0.000052001 -0.000034661 0.000081277 -0.000077390 0.000042157 -0.000010832 0.000001597 -0.000030262 -0.000022615 0.000039711 -0.000038091 0.000007128 -0.000012978 -0.000045128 -0.000072747 -0.000109255 -0.000121038 0.000066371 -0.000081614 0.000099402 0.000064561 0.000083898 0.000020754 -0.000024286 0.000006048 0.000085782 -0.000150382 0.000100470 -0.000129664 -0.000083090 -0.000069198 0.000013670 0.000156780 -0.000080739 0.000247090 -0.000079451 0.000297675 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:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF9 water EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; Optimization 5H2O-solo/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 6 7 7 8 11 13 13 2 3 15 11 11 6 9 12 7 8 10 13 12 14 15 0.9653 0.9864 1.7553 1.7571 0.9652 0.9862 0.9649 1.7535 1.752 0.9864 0.965 1.7517 0.9863 0.9649 0.986 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 3 3 4 8 8 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 15 105.1662 109.8885 108.8275 105.2186 108.5005 110.4905 108.6844 110.7024 105.4141 110.0899 108.3028 105.2159 110.4206 108.9462 105.2772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 7 5 1 1 5 7 5 1 3 6 8 12 15 3 6 8 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 -2 178.5669 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 178.998 179.0806 179.1194 179.2564 183.6645 178.9728 182.0976 179.2434 182.0887 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 9 9 12 12 6 6 9 9 6 6 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 8 14 8 14 8 10 8 10 3 4 3 4 14 15 14 15 -15.3905 -130.2687 103.221 -11.6572 119.9843 -121.1088 5.7832 124.6901 104.7021 -140.2805 -13.622 101.3953 15.0126 -102.7292 -99.6104 142.6478 -109.1844 5.4803 131.8645 -113.4708 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. 0.00020 0.00028 0.00167 0.00183 0.00328 0.00395 0.00437 0.00695 0.00750 0.01005 0.01133 0.01310 0.01387 0.01471 0.01503 0.01825 0.01844 0.01859 0.01888 0.01958 0.01983 0.01987 0.02113 0.02163 0.06198 0.06729 0.06776 0.06929 0.07196 0.43721 0.43752 0.44993 0.45627 0.45748 0.52596 0.52661 0.52706 0.52715 0.52794 Angle between quadratic step and forces= 79.99 degrees. 1 2 3 0.03278998 0.00069354 0.00000012 0.00054113 0.00011797 0.00011797 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 1.82415 1.86395 3.31703 3.32053 1.82394 1.86374 1.82347 3.31361 3.31081 1.86405 1.82365 3.31032 1.86386 1.82333 1.86321 1.83550 1.91792 1.89940 1.83641 1.89369 1.92842 1.89690 1.93212 1.83982 1.92143 1.89024 1.83636 1.92720 1.90147 1.83743 3.11658 3.12410 3.12555 3.12622 3.12861 3.20555 3.12367 3.17820 3.12839 3.17805 -0.26861 -2.27362 1.80155 -0.20346 2.09412 -2.11375 0.10094 2.17625 1.82740 -2.44836 -0.23775 1.76968 0.26202 -1.79296 -1.73853 2.48967 -1.90563 0.09565 2.30147 -1.98044 -0.00022 -0.00007 -0.00002 0.00005 -0.00011 -0.00000 0.00016 0.00003 0.00004 -0.00010 0.00006 0.00002 -0.00004 0.00016 0.00005 0.00013 -0.00010 0.00005 0.00002 -0.00005 0.00003 0.00001 0.00009 -0.00010 -0.00001 0.00007 -0.00004 -0.00001 0.00004 0.00005 0.00001 0.00000 0.00006 -0.00005 -0.00018 -0.00012 0.00005 -0.00007 -0.00013 -0.00024 0.00001 0.00004 -0.00004 -0.00001 0.00014 0.00008 -0.00002 -0.00009 0.00001 -0.00005 -0.00000 -0.00006 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00009 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 -0.00061 -0.00371 0.00291 -0.00022 -0.00030 0.00035 0.00376 0.00395 -0.00031 0.00013 0.00139 -0.00026 0.00026 0.00026 0.00239 0.00158 0.00551 -0.00084 -0.00605 -0.00520 -0.00256 0.00818 -0.00172 0.00355 -0.00267 0.00016 0.00362 0.00132 0.00064 -0.00374 0.00111 0.00179 -0.00374 -0.01157 -0.00275 0.00290 -0.00869 -0.01179 -0.01547 -0.06668 -0.06581 -0.06145 -0.06058 0.05220 0.05080 0.04363 0.04223 -0.05292 -0.05136 -0.04253 -0.04097 0.06095 0.05586 0.07048 0.06539 -0.00128 0.00404 -0.00685 -0.00153 -0.00057 -0.00063 -0.00370 0.00289 -0.00022 -0.00029 0.00035 0.00374 0.00395 -0.00029 0.00013 0.00142 -0.00028 0.00026 0.00027 0.00240 0.00162 0.00520 -0.00088 -0.00632 -0.00515 -0.00273 0.00821 -0.00165 0.00364 -0.00296 0.00030 0.00366 0.00115 0.00066 -0.00408 0.00086 0.00160 -0.00405 -0.01179 -0.00274 0.00301 -0.00864 -0.01191 -0.01537 -0.06667 -0.06579 -0.06156 -0.06067 0.05220 0.05081 0.04357 0.04219 -0.05295 -0.05142 -0.04250 -0.04097 0.06079 0.05584 0.07038 0.06543 -0.00128 0.00402 -0.00685 -0.00155 1.82359 1.86332 3.31332 3.32342 1.82372 1.86344 1.82382 3.31735 3.31476 1.86377 1.82378 3.31173 1.86358 1.82359 1.86348 1.83789 1.91953 1.90460 1.83553 1.88737 1.92328 1.89417 1.94033 1.83817 1.92507 1.88728 1.83666 1.93086 1.90262 1.83810 3.11250 3.12496 3.12715 3.12217 3.11683 3.20281 3.12667 3.16956 3.11647 3.16267 -0.33529 -2.33940 1.73999 -0.26413 2.14632 -2.06293 0.14451 2.21844 1.77445 -2.49977 -0.28025 1.72871 0.32280 -1.73712 -1.66815 2.55511 -1.90691 0.09967 2.29462 -1.98198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000081 0.117801 0.032848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.235313e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7902723655 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) -0.0095789119 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965301 0.000000 0.986362 1.550133 0.000000 3.223282 3.397021 2.276898 0.000000 4.405423 5.055189 3.676783 3.143808 0.000000 4.224625 4.883269 3.671748 3.618368 0.986247 0.000000 4.428889 5.026596 4.239959 4.831506 2.738052 1.752003 0.000000 3.688843 4.262182 3.679568 4.687138 3.189039 2.269317 0.986414 0.000000 4.837333 5.591523 4.141179 3.763385 0.964936 1.550295 3.144507 3.628667 0.000000 4.935552 5.393191 4.743937 5.126970 3.206028 2.279520 0.965035 1.552525 3.760237 0.000000 2.742031 3.170968 1.757147 0.965187 2.739670 3.188849 4.416926 4.234492 3.205126 4.879284 0.000000 3.182099 3.735576 2.269118 1.550517 1.753487 2.268237 3.674117 3.669449 2.278244 4.151943 0.986313 0.000000 2.740796 3.194273 3.192893 4.905334 4.411510 3.671166 2.737654 1.751744 4.839980 3.155307 4.426050 4.230354 0.000000 3.156196 3.701390 3.715028 5.599324 4.932774 4.191121 3.199448 2.275746 5.202114 3.741659 5.007247 4.814727 0.964864 0.000000 1.755296 2.272818 2.274084 4.185485 4.216664 3.657949 3.189738 2.272069 4.660380 3.673980 3.684799 3.665287 0.985970 1.550621 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:2.1924,-.7512,-.1496;2.7731,-.9556,.5939;1.9244,.1887,-.017;1.5742,2.1973,.9965;-1.3257,1.9001,-.1807;-1.6609,.9789,-.0724;-2.2255,-.6646,.1504;-1.4499,-1.273,.1125;-1.5631,2.1518,-1.0815;-2.5994,-.7803,1.0324;1.3983,1.8605,.1093;.417,1.8845,.0131;-.0509,-2.3198,-.0121;-.0835,-2.8292,-.8309;.7598,-1.7634,-.0843; 2.0262543 2.0191767 1.0351346 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= 6.49D-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 -382.395372210786 -382.395372211 1 3.810725976223e+02 -1.310226683924e+03 3.439707168578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.11D+01 1.47D+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= 1.00D+00 1.95D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.62D-03 1.44D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.85D-05 6.35D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.86D-08 1.90D-05. 23 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 2.82D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.09D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 251 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.220 -0.087 55.191 0.344 -0.069 48.390 50.452 -0.117 50.364 0.731 0.183 46.641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1846.400S Sat Apr 22 01:36:12 2023 -19.12275 -19.12274 -19.12263 -19.12258 -19.12251 -1.02309 -1.01392 -1.01380 -0.99846 -0.99833 -0.53340 -0.53105 -0.53085 -0.53032 -0.52864 -0.42956 -0.42610 -0.39418 -0.39070 -0.37218 -0.32631 -0.32441 -0.32269 -0.32255 -0.31960 0.01199 0.05066 0.05126 0.08588 0.09069 0.11100 0.12564 0.13261 0.13446 0.14669 0.15474 0.16693 0.17026 0.18414 0.19679 0.20037 0.21687 0.22247 0.22768 0.23818 0.24676 0.26182 0.28435 0.29291 0.29605 0.30447 0.33054 0.35582 0.35682 0.40113 0.47889 0.49671 0.49966 0.53146 0.53763 0.58580 0.58810 0.59794 0.63776 0.64251 0.88800 0.94701 0.95205 0.96586 0.96806 0.98458 1.01471 1.01933 1.02261 1.02368 1.08397 1.08858 1.09455 1.09645 1.11233 1.21619 1.23889 1.26902 1.28253 1.29214 1.29830 1.29961 1.32051 1.34268 1.34890 1.38225 1.39278 1.41136 1.41789 1.44008 1.54982 1.59385 1.59907 1.62207 1.62621 1.68960 1.74928 1.75766 1.77818 1.80428 2.01871 2.02504 2.02624 2.03127 2.04420 2.26604 2.30006 2.30212 2.34632 2.34925 2.56062 2.56604 2.57157 2.57968 2.58656 2.69577 2.69983 2.73669 2.76407 2.76814 3.07319 3.08001 3.09831 3.10750 3.11161 3.11763 3.12931 3.15139 3.16141 3.17957 3.29072 3.29659 3.31168 3.32464 3.34080 3.64275 3.67506 3.70204 3.72215 3.73807 3.88330 3.89365 3.89808 3.91107 3.91489 4.97905 4.98729 4.98964 4.99187 5.00287 5.37842 5.38839 5.38932 5.40540 5.40921 5.64997 5.65498 5.65618 5.65925 5.66885 49.85735 49.86450 49.90723 49.90780 49.92416 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 -0.758970 0.319003 0.442741 0.317057 -0.756819 0.438067 -0.755565 0.436714 0.318133 0.318296 -0.754940 0.436407 -0.754026 0.318866 0.435036 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002775 -0.000619 -0.000555 -0.001476 -0.000125 0.00000 9.74485249e-02 -2.17670364e-01 7.07283558e-01 5.52196215e+01 -8.71804947e-02 5.51906675e+01 3.43926652e-01 -6.85243193e-02 4.83897747e+01 -0.0010 -0.0003 0.0010 5.2391 12.4069 18.2541 30.9994 35.0487 62.8046 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 29.5197 33.7883 62.7633 62.9992 176.2678 214.4526 215.0189 224.0182 235.5702 247.0342 266.9030 271.2865 272.5559 280.7208 430.6586 438.2826 459.1541 486.7625 527.5959 682.4341 691.1952 790.6098 810.6610 876.5048 1604.2067 1612.0986 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0.414368 9 0.147243e+01 0.168033 0.386911 10 0.143592e+01 0.157129 0.361803 11 0.138088e+01 0.140156 0.322722 12 0.136996e+01 0.136708 0.314781 13 0.136687e+01 0.135728 0.312525 14 0.134777e+01 0.129615 0.298450 15 0.114306e+01 0.058068 0.133706 16 0.113718e+01 0.055829 0.128552 17 0.112243e+01 0.050158 0.115494 18 0.110554e+01 0.043576 0.100338 19 0.108506e+01 0.035455 0.081637 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.421731e+06 5.625035 12.952123 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2477 -0.5533 1.7977 1.8972 -34.0071 -34.9176 -27.4707 -0.7673 6.3171 2.3405 -1.8753 -2.7858 4.6611 -0.7673 6.3171 2.3405 9.9452 -9.1149 2.1128 1.3576 -5.1267 28.9314 -5.1760 3.7578 -12.5590 13.0365 -568.8586 -585.0363 -35.3615 -16.6859 22.5928 3.0930 46.7618 7.0005 1.4039 -199.9042 -79.8191 -75.0590 -23.4096 35.0756 2.4896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3953722 3.91E-9 1.232E-4 0.1204115 0.1333415 -382.2620307 -382.2610865 -382.3140632 -2.9340331,0.8852609,2.0487722,-1.9282957,3.7499747,-3.1555363 C01 [X(H10O5)] 0.6240458 -0.1986065 0.3581186 -0.9741856 -0.1977265 0.1431396 -0.2174626 -1.0217162 -0.1428554 0.1416764 -0.110938 -0.9456137 0.4032505 -0.0016153 -0.0425221 0.0250158 0.3383566 0.0886038 -0.0500588 0.033007 0.3461713 0.489929 0.2073548 0.0743465 0.1990717 0.8654275 0.2656879 0.0921975 0.2903833 0.5003922 0.3811568 0.0833335 -0.008606 0.0695951 0.3241191 0.0200195 0.0215332 -0.0330764 0.379376 -1.002492 -0.1969844 0.1454256 -0.2157411 -0.8907243 -0.0974684 0.1615062 -0.0900853 -1.0438268 0.8062104 0.3668624 -0.0793255 0.3377458 0.6728653 -0.0000686 -0.0524708 0.0162675 0.374191 -0.8177155 -0.1714876 0.1233411 -0.1531061 -1.1043969 -0.1173926 0.1471272 -0.1308724 -1.0175268 0.3396461 -0.0491184 -0.0933267 -0.0213999 0.6860654 0.3362787 -0.0628073 0.3256524 0.8279743 0.366857 -0.0033359 -0.0186548 0.0385292 0.3625371 0.0843988 -0.0556291 0.0582417 0.3535922 0.2928826 0.0368672 -0.0249031 0.0004024 0.3994277 -0.0291369 -0.0751259 -0.0132789 0.3936108 -0.8271411 -0.2179804 0.0171147 -0.2143607 -0.9244305 -0.0810611 0.0012546 -0.0621408 -1.1869283 0.4290976 0.0456162 -0.1256295 0.0515283 0.3540513 -0.0606109 -0.1453164 -0.0229615 1.0700704 -0.8420763 -0.2087785 0.1116215 -0.184275 -0.9122847 -0.0493786 0.0911126 -0.0344744 -1.1812791 0.3528008 0.0932597 0.0223056 0.0470084 0.3353849 0.0222022 0.0420677 -0.0127427 0.3970276 0.6017796 0.2137331 -0.2443268 0.2374488 0.5153179 -0.2392184 -0.2570671 -0.2129814 0.7327688 51.0249842|2.9411778|53.0762391|-1.4914936|1.1615435|54.6988404 0.000084135 -0.000392355 0.000125817 -0.000047303 0.000248527 -0.000172046 -0.000146835 0.000211118 -0.000052008 -0.000034668 0.000081283 -0.000077393 0.000042162 -0.000010843 0.000001603 -0.000030241 -0.000022596 0.000039717 -0.000038158 0.000007115 -0.000013063 -0.000045146 -0.000072676 -0.000109142 -0.000121050 0.000066372 -0.000081620 0.000099466 0.000064513 0.000083893 0.000020761 -0.000024288 0.000006049 0.000085784 -0.000150382 0.000100471 -0.000129612 -0.000083122 -0.000069230 0.000013655 0.000156817 -0.000080758 0.000247050 -0.000079484 0.000297711 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:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7902723655 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) -0.0095789119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965301 0.000000 0.986362 1.550133 0.000000 3.223282 3.397021 2.276898 0.000000 4.405423 5.055189 3.676783 3.143808 0.000000 4.224625 4.883269 3.671748 3.618368 0.986247 0.000000 4.428889 5.026596 4.239959 4.831506 2.738052 1.752003 0.000000 3.688843 4.262182 3.679568 4.687138 3.189039 2.269317 0.986414 0.000000 4.837333 5.591523 4.141179 3.763385 0.964936 1.550295 3.144507 3.628667 0.000000 4.935552 5.393191 4.743937 5.126970 3.206028 2.279520 0.965035 1.552525 3.760237 0.000000 2.742031 3.170968 1.757147 0.965187 2.739670 3.188849 4.416926 4.234492 3.205126 4.879284 0.000000 3.182099 3.735576 2.269118 1.550517 1.753487 2.268237 3.674117 3.669449 2.278244 4.151943 0.986313 0.000000 2.740796 3.194273 3.192893 4.905334 4.411510 3.671166 2.737654 1.751744 4.839980 3.155307 4.426050 4.230354 0.000000 3.156196 3.701390 3.715028 5.599324 4.932774 4.191121 3.199448 2.275746 5.202114 3.741659 5.007247 4.814727 0.964864 0.000000 1.755296 2.272818 2.274084 4.185485 4.216664 3.657949 3.189738 2.272069 4.660380 3.673980 3.684799 3.665287 0.985970 1.550621 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:2.1924,-.7512,-.1496;2.7731,-.9556,.5939;1.9244,.1887,-.017;1.5742,2.1973,.9965;-1.3257,1.9001,-.1807;-1.6609,.9789,-.0724;-2.2255,-.6646,.1504;-1.4499,-1.273,.1125;-1.5631,2.1518,-1.0815;-2.5994,-.7803,1.0324;1.3983,1.8605,.1093;.417,1.8845,.0131;-.0509,-2.3198,-.0121;-.0835,-2.8292,-.8309;.7598,-1.7634,-.0843; 2.0262543 2.0191767 1.0351346 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= 6.49D-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 -382.395372210786 -382.395372211 1 3.810725798707e+02 -1.310226678674e+03 3.439707293595e+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. PT59S Sat Apr 22 01:36:28 2023 -19.12275 -19.12274 -19.12263 -19.12258 -19.12251 -1.02309 -1.01392 -1.01380 -0.99846 -0.99833 -0.53340 -0.53105 -0.53085 -0.53032 -0.52864 -0.42956 -0.42610 -0.39418 -0.39070 -0.37218 -0.32631 -0.32441 -0.32269 -0.32255 -0.31960 0.01199 0.05066 0.05126 0.08588 0.09069 0.11100 0.12564 0.13261 0.13446 0.14669 0.15474 0.16693 0.17026 0.18414 0.19679 0.20037 0.21687 0.22247 0.22768 0.23818 0.24676 0.26182 0.28435 0.29291 0.29605 0.30447 0.33054 0.35582 0.35682 0.40113 0.47889 0.49671 0.49966 0.53146 0.53763 0.58580 0.58810 0.59794 0.63776 0.64251 0.88800 0.94701 0.95205 0.96586 0.96806 0.98458 1.01471 1.01933 1.02261 1.02368 1.08397 1.08858 1.09455 1.09645 1.11233 1.21619 1.23889 1.26902 1.28253 1.29214 1.29830 1.29961 1.32051 1.34268 1.34890 1.38225 1.39278 1.41136 1.41789 1.44008 1.54982 1.59385 1.59907 1.62207 1.62621 1.68960 1.74928 1.75766 1.77818 1.80428 2.01871 2.02504 2.02624 2.03127 2.04420 2.26604 2.30006 2.30212 2.34632 2.34925 2.56062 2.56604 2.57157 2.57968 2.58656 2.69577 2.69983 2.73669 2.76407 2.76814 3.07319 3.08001 3.09832 3.10750 3.11161 3.11763 3.12931 3.15139 3.16141 3.17957 3.29072 3.29659 3.31168 3.32464 3.34080 3.64275 3.67506 3.70204 3.72215 3.73807 3.88330 3.89365 3.89808 3.91107 3.91489 4.97905 4.98729 4.98964 4.99187 5.00287 5.37842 5.38839 5.38932 5.40540 5.40921 5.64997 5.65498 5.65618 5.65925 5.66885 49.85735 49.86450 49.90723 49.90780 49.92416 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 -0.758969 0.319003 0.442741 0.317057 -0.756819 0.438067 -0.755564 0.436713 0.318133 0.318296 -0.754940 0.436407 -0.754026 0.318866 0.435035 -0.00000 0.2477 -0.5533 1.7977 1.8972 -34.0072 -34.9176 -27.4707 -0.7673 6.3171 2.3405 -1.8753 -2.7858 4.6611 -0.7673 6.3171 2.3405 9.9452 -9.1148 2.1128 1.3577 -5.1267 28.9314 -5.1760 3.7578 -12.5590 13.0365 -568.8588 -585.0364 -35.3615 -16.6860 22.5928 3.0930 46.7618 7.0005 1.4039 -199.9043 -79.8191 -75.0590 -23.4096 35.0756 2.4896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953722 RMSD=5.739e-09 Dipole=0.6240458,-0.1986066,0.3581179 Quadrupole=-2.9340348,0.8852602,2.0487746,-1.9282959,3.7499754,-3.1555372 PG=C01 [X(H10O5)] 0 -0.5052867659 0.861827235 2.0987708567 0 -0.0326817409 0.6660099633 2.9173712331 0 -0.809172167 -0.013478627 1.7605345872 0 -0.9775335898 -2.2678931441 1.4893599222 0 -0.6891984015 -1.5785454796 -1.5643576155 0 0.0045215338 -0.8928691015 -1.7102441207 0 1.2528384036 0.3167373971 -1.9294953251 0 1.2718349574 0.8991023719 -1.1335670755 0 -1.4299475609 -1.3121765028 -2.1224258093 0 2.124600769 -0.0955115075 -1.9665539582 0 -1.4161228754 -1.5138216575 1.0763212036 0 -1.1530781352 -1.5497957759 0.1264128765 0 1.2359016873 1.9382155031 0.2762411513 0 0.8907743275 2.8088146921 0.0440617584 0 0.594957819 1.570259816 0.9288786916 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.7902723655 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) -0.0095789119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965301 0.000000 0.986362 1.550133 0.000000 3.223282 3.397021 2.276898 0.000000 4.405423 5.055189 3.676783 3.143808 0.000000 4.224625 4.883269 3.671748 3.618368 0.986247 0.000000 4.428889 5.026596 4.239959 4.831506 2.738052 1.752003 0.000000 3.688843 4.262182 3.679568 4.687138 3.189039 2.269317 0.986414 0.000000 4.837333 5.591523 4.141179 3.763385 0.964936 1.550295 3.144507 3.628667 0.000000 4.935552 5.393191 4.743937 5.126970 3.206028 2.279520 0.965035 1.552525 3.760237 0.000000 2.742031 3.170968 1.757147 0.965187 2.739670 3.188849 4.416926 4.234492 3.205126 4.879284 0.000000 3.182099 3.735576 2.269118 1.550517 1.753487 2.268237 3.674117 3.669449 2.278244 4.151943 0.986313 0.000000 2.740796 3.194273 3.192893 4.905334 4.411510 3.671166 2.737654 1.751744 4.839980 3.155307 4.426050 4.230354 0.000000 3.156196 3.701390 3.715028 5.599324 4.932774 4.191121 3.199448 2.275746 5.202114 3.741659 5.007247 4.814727 0.964864 0.000000 1.755296 2.272818 2.274084 4.185485 4.216664 3.657949 3.189738 2.272069 4.660380 3.673980 3.684799 3.665287 0.985970 1.550621 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:2.1924,-.7512,-.1496;2.7731,-.9556,.5939;1.9244,.1887,-.017;1.5742,2.1973,.9965;-1.3257,1.9001,-.1807;-1.6609,.9789,-.0724;-2.2255,-.6646,.1504;-1.4499,-1.273,.1125;-1.5631,2.1518,-1.0815;-2.5994,-.7803,1.0324;1.3983,1.8605,.1093;.417,1.8845,.0131;-.0509,-2.3198,-.0121;-.0835,-2.8292,-.8309;.7598,-1.7634,-.0843; 2.0262543 2.0191767 1.0351346 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= 6.49D-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 -382.395372210786 -382.395372211 1 3.810725798707e+02 -1.310226678674e+03 3.439707293595e+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 8.0226 154.54 0.0183 0.000 25 26 0.67816 25 27 -0.13081 -382.100546317 2 Singlet-A 8.0994 153.08 0.0031 0.000 22 28 -0.12039 23 26 0.38861 24 26 0.56085 3 Singlet-A 8.1168 152.75 0.0507 0.000 23 26 0.55649 23 27 0.12381 24 26 -0.38247 4 Singlet-A 8.1570 152.00 0.1691 0.000 22 26 0.67389 24 28 -0.15706 5 Singlet-A 8.2103 151.01 0.2025 0.000 21 26 0.67243 23 27 0.11642 25 28 -0.10727 6 Singlet-A 9.1405 135.64 0.0058 0.000 21 30 0.10749 25 26 0.16214 25 27 0.62673 7 Singlet-A 9.1799 135.06 0.0228 0.000 20 26 -0.17146 21 26 0.12163 21 27 0.23006 24 27 -0.10291 25 28 0.56122 25 30 0.12937 8 Singlet-A 9.2105 134.61 0.0148 0.000 21 26 -0.11427 21 27 0.11658 22 27 0.13397 23 26 -0.14539 23 27 0.58550 23 29 0.15315 24 27 -0.14956 9 Singlet-A 9.2158 134.53 0.0019 0.000 20 26 0.20090 21 27 -0.11575 22 27 -0.14044 22 28 0.47382 23 28 -0.20131 24 26 0.15220 24 27 -0.17277 24 29 0.12804 25 28 0.18016 10 Singlet-A 9.2202 134.47 0.0270 0.000 21 27 -0.13875 21 28 0.10833 22 26 0.16746 22 27 -0.17990 22 29 0.11010 23 27 0.11572 24 28 0.56672 11 Singlet-A 9.3331 132.84 0.0424 0.000 21 27 -0.11959 21 28 -0.12733 23 27 0.20790 24 27 0.56440 25 28 0.25411 12 Singlet-A 9.3641 132.40 0.0391 0.000 22 27 0.17788 22 28 0.34549 23 28 0.51480 24 28 0.16149 25 27 0.11779 13 Singlet-A 9.3685 132.34 0.0064 0.000 20 26 -0.20046 21 27 -0.19711 21 28 0.25307 22 27 0.46698 23 28 -0.30890 14 Singlet-A 9.3867 132.09 0.0033 0.000 21 27 0.50670 22 28 0.22703 23 28 -0.20376 24 27 0.20564 24 28 0.15436 25 27 0.14538 25 28 -0.15938 15 Singlet-A 9.4073 131.80 0.0016 0.000 20 26 -0.16157 21 28 0.50117 22 27 -0.31231 22 28 0.13112 24 27 0.18133 24 28 -0.16099 25 28 -0.10919 16 Singlet-A 9.5502 129.82 0.0048 0.000 20 26 0.55780 21 27 0.12490 21 28 0.29536 22 27 0.21047 17 Singlet-A 9.9352 124.79 0.0695 0.000 19 26 0.64408 20 28 0.21106 18 Singlet-A 10.0116 123.84 0.0625 0.000 18 26 0.56719 20 27 0.23338 21 29 -0.11609 22 29 -0.12319 23 29 -0.13479 25 30 0.15425 19 Singlet-A 10.0626 123.21 0.0036 0.000 19 26 -0.12016 21 27 -0.10639 23 29 0.49682 24 29 -0.22302 25 29 -0.27316 25 30 0.14464 20 Singlet-A 10.0885 122.90 0.0054 0.000 18 26 0.15705 21 29 0.19738 22 28 -0.13536 22 29 0.28721 22 30 -0.15577 23 29 0.31237 24 29 0.33018 25 29 0.22020 PT1816.500S Sat Apr 22 01:44:14 2023 -19.12275 -19.12274 -19.12263 -19.12258 -19.12251 -1.02309 -1.01392 -1.01380 -0.99846 -0.99833 -0.53340 -0.53105 -0.53085 -0.53032 -0.52864 -0.42956 -0.42610 -0.39418 -0.39070 -0.37218 -0.32631 -0.32441 -0.32269 -0.32255 -0.31960 0.01199 0.05066 0.05126 0.08588 0.09069 0.11100 0.12564 0.13261 0.13446 0.14669 0.15474 0.16693 0.17026 0.18414 0.19679 0.20037 0.21687 0.22247 0.22768 0.23818 0.24676 0.26182 0.28435 0.29291 0.29605 0.30447 0.33054 0.35582 0.35682 0.40113 0.47889 0.49671 0.49966 0.53146 0.53763 0.58580 0.58810 0.59794 0.63776 0.64251 0.88800 0.94701 0.95205 0.96586 0.96806 0.98458 1.01471 1.01933 1.02261 1.02368 1.08397 1.08858 1.09455 1.09645 1.11233 1.21619 1.23889 1.26902 1.28253 1.29214 1.29830 1.29961 1.32051 1.34268 1.34890 1.38225 1.39278 1.41136 1.41789 1.44008 1.54982 1.59385 1.59907 1.62207 1.62621 1.68960 1.74928 1.75766 1.77818 1.80428 2.01871 2.02504 2.02624 2.03127 2.04420 2.26604 2.30006 2.30212 2.34632 2.34925 2.56062 2.56604 2.57157 2.57968 2.58656 2.69577 2.69983 2.73669 2.76407 2.76814 3.07319 3.08001 3.09832 3.10750 3.11161 3.11763 3.12931 3.15139 3.16141 3.17957 3.29072 3.29659 3.31168 3.32464 3.34080 3.64275 3.67506 3.70204 3.72215 3.73807 3.88330 3.89365 3.89808 3.91107 3.91489 4.97905 4.98729 4.98964 4.99187 5.00287 5.37842 5.38839 5.38932 5.40540 5.40921 5.64997 5.65498 5.65618 5.65925 5.66885 49.85735 49.86450 49.90723 49.90780 49.92416 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 -0.758969 0.319003 0.442741 0.317057 -0.756819 0.438067 -0.755564 0.436713 0.318133 0.318296 -0.754940 0.436407 -0.754026 0.318866 0.435035 -0.00000 0.2477 -0.5533 1.7977 1.8972 -34.0072 -34.9176 -27.4707 -0.7673 6.3171 2.3405 -1.8753 -2.7858 4.6611 -0.7673 6.3171 2.3405 9.9452 -9.1148 2.1128 1.3577 -5.1267 28.9314 -5.1760 3.7578 -12.5590 13.0365 -568.8588 -585.0364 -35.3615 -16.6860 22.5928 3.0930 46.7618 7.0005 1.4039 -199.9043 -79.8191 -75.0590 -23.4096 35.0756 2.4896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953722 RMSD=5.739e-09 PG=C01 [X(H10O5)] 0 -0.5052867659 0.861827235 2.0987708567 0 -0.0326817409 0.6660099633 2.9173712331 0 -0.809172167 -0.013478627 1.7605345872 0 -0.9775335898 -2.2678931441 1.4893599222 0 -0.6891984015 -1.5785454796 -1.5643576155 0 0.0045215338 -0.8928691015 -1.7102441207 0 1.2528384036 0.3167373971 -1.9294953251 0 1.2718349574 0.8991023719 -1.1335670755 0 -1.4299475609 -1.3121765028 -2.1224258093 0 2.124600769 -0.0955115075 -1.9665539582 0 -1.4161228754 -1.5138216575 1.0763212036 0 -1.1530781352 -1.5497957759 0.1264128765 0 1.2359016873 1.9382155031 0.2762411513 0 0.8907743275 2.8088146921 0.0440617584 0 0.594957819 1.570259816 0.9288786916 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.5053,.8618,2.0988;-.0327,.666,2.9174;-.8092,-.0135,1.7605;-.9775,-2.2679,1.4894;-.6892,-1.5785,-1.5644;.0045,-.8929,-1.7102;1.2528,.3167,-1.9295;1.2718,.8991,-1.1336;-1.4299,-1.3122,-2.1224;2.1246,-.0955,-1.9666;-1.4161,-1.5138,1.0763;-1.1531,-1.5498,.1264;1.2359,1.9382,.2762;.8908,2.8088,.0441;.595,1.5703,.9289; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.7902723655 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) -0.0095789119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965301 0.000000 0.986362 1.550133 0.000000 3.223282 3.397021 2.276898 0.000000 4.405423 5.055189 3.676783 3.143808 0.000000 4.224625 4.883269 3.671748 3.618368 0.986247 0.000000 4.428889 5.026596 4.239959 4.831506 2.738052 1.752003 0.000000 3.688843 4.262182 3.679568 4.687138 3.189039 2.269317 0.986414 0.000000 4.837333 5.591523 4.141179 3.763385 0.964936 1.550295 3.144507 3.628667 0.000000 4.935552 5.393191 4.743937 5.126970 3.206028 2.279520 0.965035 1.552525 3.760237 0.000000 2.742031 3.170968 1.757147 0.965187 2.739670 3.188849 4.416926 4.234492 3.205126 4.879284 0.000000 3.182099 3.735576 2.269118 1.550517 1.753487 2.268237 3.674117 3.669449 2.278244 4.151943 0.986313 0.000000 2.740796 3.194273 3.192893 4.905334 4.411510 3.671166 2.737654 1.751744 4.839980 3.155307 4.426050 4.230354 0.000000 3.156196 3.701390 3.715028 5.599324 4.932774 4.191121 3.199448 2.275746 5.202114 3.741659 5.007247 4.814727 0.964864 0.000000 1.755296 2.272818 2.274084 4.185485 4.216664 3.657949 3.189738 2.272069 4.660380 3.673980 3.684799 3.665287 0.985970 1.550621 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:2.1924,-.7512,-.1496;2.7731,-.9556,.5939;1.9244,.1887,-.017;1.5742,2.1973,.9965;-1.3257,1.9001,-.1807;-1.6609,.9789,-.0724;-2.2255,-.6646,.1504;-1.4499,-1.273,.1125;-1.5631,2.1518,-1.0815;-2.5994,-.7803,1.0324;1.3983,1.8605,.1093;.417,1.8845,.0131;-.0509,-2.3198,-.0121;-.0835,-2.8292,-.8309;.7598,-1.7634,-.0843; 2.0262543 2.0191767 1.0351346 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 4.65D-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 -382.399323263958 -382.408826485816 -0.009503221858 -382.408869344461 -0.000042858645 -382.408877944264 -0.000008599803 -382.408882921571 -0.000004977307 -382.408882956230 -0.000000034659 -382.408882956297 -0.000000000067 -382.408882956337 -0.000000000041 -382.408882956 8 3.810423829709e+02 -1.310296187326e+03 3.440569241659e+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. PT413.100S Sat Apr 22 01:46:38 2023 -19.12253 -19.12253 -19.12240 -19.12235 -19.12231 -1.02213 -1.01294 -1.01281 -0.99740 -0.99727 -0.53231 -0.52999 -0.52976 -0.52924 -0.52756 -0.42967 -0.42620 -0.39442 -0.39091 -0.37258 -0.32660 -0.32470 -0.32300 -0.32276 -0.31995 0.01068 0.04915 0.04987 0.08343 0.08888 0.11001 0.12498 0.13168 0.13313 0.14553 0.15351 0.16561 0.16899 0.18245 0.19439 0.19711 0.21404 0.21988 0.22516 0.23589 0.24514 0.25895 0.28092 0.29097 0.29213 0.29837 0.32223 0.34562 0.34770 0.38602 0.44665 0.48088 0.48299 0.51014 0.51747 0.53948 0.55913 0.56216 0.57458 0.58014 0.59103 0.60557 0.62302 0.64805 0.65759 0.69995 0.70595 0.71551 0.75217 0.78287 0.79316 0.79736 0.80522 0.81627 0.83926 0.84180 0.85599 0.86170 0.87090 0.87356 0.92102 0.94075 0.94312 0.94698 0.95750 0.99064 1.02044 1.03051 1.03207 1.03692 1.05842 1.06836 1.07500 1.09026 1.10140 1.13853 1.13994 1.14707 1.15845 1.16184 1.18313 1.20054 1.21048 1.22930 1.24276 1.27564 1.28468 1.31574 1.32007 1.33151 1.35687 1.39198 1.48944 1.51553 1.52562 1.54041 1.56221 1.56544 1.56910 1.57681 1.59874 1.60929 1.62394 1.64148 1.75360 1.82578 1.84025 1.84799 1.89484 1.91774 2.19098 2.19183 2.23053 2.23635 2.23728 2.66851 2.68593 2.69104 2.74821 2.75605 2.76880 2.79569 2.81484 2.82169 2.87182 3.05514 3.09600 3.12163 3.13086 3.14108 3.15239 3.17088 3.20350 3.25984 3.27312 3.27914 3.31061 3.32018 3.37355 3.37935 3.39967 3.42936 3.43731 3.45835 3.46190 3.49135 3.49876 3.56036 3.57006 3.60163 3.77251 3.78073 3.78542 3.79056 3.84479 3.99628 4.01139 4.01919 4.02545 4.03481 4.11373 4.16026 4.20347 4.23346 4.27117 4.28555 4.29687 4.29726 4.30074 4.35201 4.61688 4.62219 4.63374 4.65594 4.65975 4.82023 4.82408 4.84589 4.84784 4.87154 5.04562 5.06230 5.08622 5.09471 5.11110 5.12625 5.12662 5.13653 5.14279 5.16519 5.26331 5.27575 5.27843 5.28013 5.28825 5.35639 5.36088 5.36837 5.41873 5.42137 5.44156 5.45328 5.45446 5.46617 5.46838 5.57714 5.57735 5.57862 5.58061 5.58485 5.64057 5.66880 5.67165 5.69114 5.69546 5.77223 5.78430 5.78907 5.90425 5.90957 6.90198 6.91470 6.97427 6.98653 6.99139 6.99309 6.99833 7.04436 7.04986 7.09531 14.38343 14.38525 14.38749 14.38970 14.39206 14.39835 14.40335 14.40368 14.40775 14.40917 14.42876 14.43443 14.43979 14.44082 14.45467 14.65585 14.65638 14.65940 14.66723 14.67019 15.05994 15.06029 15.06310 15.06425 15.06594 49.99580 50.00132 50.00677 50.00799 50.01077 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 -0.800765 0.296350 0.504558 0.296754 -0.804877 0.505374 -0.801843 0.503660 0.298601 0.298220 -0.799590 0.503731 -0.802663 0.299346 0.503144 -0.00000 0.2354 -0.5271 1.7022 1.7975 -33.5965 -34.4670 -27.3468 -0.7321 6.0438 2.2526 -1.7931 -2.6635 4.4566 -0.7321 6.0438 2.2526 9.6144 -8.7958 2.0154 1.3193 -4.9336 27.9356 -5.0314 3.6441 -12.2038 12.6344 -565.3935 -581.0104 -34.9600 -16.1683 21.6496 3.0752 45.4432 6.6895 1.3267 -198.4783 -79.0850 -74.4067 -22.7802 34.0546 2.4215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.408883 RMSD=9.560e-09 Dipole=0.5914416,-0.1869884,0.3395954 Quadrupole=-2.8154322,0.8561197,1.9593125,-1.8465132,3.5835049,-3.0215741 PG=C01 [X(H10O5)] 0 -0.5052867659 0.861827235 2.0987708567 0 -0.0326817409 0.6660099633 2.9173712331 0 -0.809172167 -0.013478627 1.7605345872 0 -0.9775335898 -2.2678931441 1.4893599222 0 -0.6891984015 -1.5785454796 -1.5643576155 0 0.0045215338 -0.8928691015 -1.7102441207 0 1.2528384036 0.3167373971 -1.9294953251 0 1.2718349574 0.8991023719 -1.1335670755 0 -1.4299475609 -1.3121765028 -2.1224258093 0 2.124600769 -0.0955115075 -1.9665539582 0 -1.4161228754 -1.5138216575 1.0763212036 0 -1.1530781352 -1.5497957759 0.1264128765 0 1.2359016873 1.9382155031 0.2762411513 0 0.8907743275 2.8088146921 0.0440617584 0 0.594957819 1.570259816 0.9288786916