Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF21 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:-.0455,.4289,2.1946;.7103,.4954,2.7864;.0389,-.4636,1.7835;-.3168,-1.7649,.146;-1.1741,-1.2565,-1.2545;-1.8867,-.7256,-.8851;.6086,.5916,-2.0758;.1654,1.1205,-2.7447;-.5343,-.5929,-1.6069;.6057,1.1586,-1.2681;.191,-1.9683,.9671;1.1115,-1.9545,.6866;.5256,2.1062,.1541;.3148,1.4997,.903;-.2731,2.6286,.0331; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070900/Gau-114362.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070900/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF2 #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/ CONF21 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 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9622 0.9862 1.716 1.7187 1.7189 0.9866 0.9624 0.9869 0.961 1.7115 0.9868 1.7108 0.9624 0.9865 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 104.5817 104.76 103.4707 102.6948 99.5822 104.2479 105.2887 104.6048 99.8742 99.7418 102.1555 104.2834 107.4921 103.5939 104.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2754 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 174.7434 175.0019 177.9616 179.4859 180.3091 179.2777 179.5242 182.0463 180.4509 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -154.8166 -48.1762 -45.8242 60.8162 118.2709 -132.0968 9.0279 118.6602 -166.5072 -58.5394 -61.6729 46.2948 -39.1352 -143.4333 67.3715 -36.9266 138.6427 28.744 30.4284 -79.4702 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 260 175 210.2410779976 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= 3.95D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 59 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00039 0.00111 0.00260 0.00671 0.00843 0.00934 0.01294 0.01561 0.01712 0.02040 0.02282 0.02866 0.03696 0.03851 0.04178 0.04855 0.05304 0.05589 0.05874 0.06960 0.07077 0.07740 0.08516 0.09016 0.09519 0.11353 0.13489 0.17364 0.46663 0.48626 0.50059 0.50288 0.51965 0.54304 0.54843 0.55472 0.56105 0.64339 -3.36757931e-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 1.82289 1.86234 3.30742 3.33460 3.32608 1.86278 1.82377 1.86292 1.82398 3.31813 1.86415 3.33179 1.82403 1.86440 1.82308 1.84072 1.90464 1.90158 1.91120 1.84731 1.83833 1.92199 1.83781 1.88518 1.83904 1.92099 1.83254 1.86018 1.91968 1.83546 3.11922 3.10978 3.10525 3.09966 3.11595 3.19954 3.11574 3.03753 3.08764 3.16904 -2.55053 -0.58209 -0.49257 1.47586 2.19607 -2.04794 0.20124 2.24041 -2.67245 -0.65616 -0.64150 1.37479 -1.36694 2.88982 0.59900 -1.42743 2.38074 0.39629 0.31233 -1.67212 0.00032 0.00010 0.00022 -0.00008 -0.00007 0.00030 -0.00001 0.00025 -0.00016 0.00002 -0.00044 -0.00007 -0.00010 0.00003 0.00031 -0.00031 0.00024 0.00013 -0.00009 0.00004 0.00005 0.00009 -0.00003 0.00001 0.00014 -0.00014 0.00016 0.00029 -0.00008 0.00003 -0.00036 -0.00011 0.00016 -0.00031 0.00003 0.00005 -0.00004 0.00021 -0.00004 -0.00024 -0.00007 0.00008 0.00008 0.00022 -0.00009 -0.00008 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00007 -0.00005 -0.00002 -0.00014 -0.00001 0.00003 0.00009 -0.00001 -0.00010 0.00001 0.00000 0.00003 -0.00000 -0.00005 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00013 0.00007 0.00009 -0.00012 -0.00002 0.00006 0.00011 -0.00006 -0.00006 0.00006 -0.00002 -0.00006 0.00005 0.00003 0.00006 -0.00024 -0.00003 -0.00008 -0.00007 0.00008 0.00025 0.00020 0.00027 0.00010 0.00027 -0.00024 -0.00031 -0.00000 -0.00007 0.00002 0.00018 -0.00016 -0.00000 -0.00024 -0.00035 -0.00043 -0.00054 0.00042 0.00048 0.00045 0.00051 0.00022 0.00013 0.00019 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00009 -0.00001 -0.00010 0.00001 0.00000 0.00003 -0.00000 -0.00005 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00013 0.00007 0.00009 -0.00012 -0.00002 0.00006 0.00011 -0.00006 -0.00006 0.00006 -0.00002 -0.00006 0.00005 0.00003 0.00006 -0.00024 -0.00003 -0.00008 -0.00007 0.00008 0.00025 0.00020 0.00027 0.00010 0.00027 -0.00024 -0.00031 -0.00000 -0.00007 0.00002 0.00018 -0.00016 -0.00000 -0.00024 -0.00035 -0.00043 -0.00054 0.00042 0.00048 0.00045 0.00051 0.00022 0.00013 0.00019 0.00010 1.82288 1.86236 3.30751 3.33459 3.32598 1.86279 1.82377 1.86294 1.82397 3.31808 1.86416 3.33174 1.82402 1.86441 1.82308 1.84085 1.90471 1.90167 1.91108 1.84729 1.83839 1.92210 1.83775 1.88512 1.83910 1.92097 1.83249 1.86023 1.91971 1.83552 3.11898 3.10975 3.10517 3.09959 3.11602 3.19980 3.11594 3.03780 3.08774 3.16931 -2.55077 -0.58240 -0.49258 1.47580 2.19609 -2.04776 0.20107 2.24041 -2.67270 -0.65652 -0.64192 1.37425 -1.36652 2.89030 0.59945 -1.42692 2.38095 0.39642 0.31252 -1.67202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000158 0.000995 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.278838e-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 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9646 0.9855 1.7502 1.7646 1.7601 0.9857 0.9651 0.9858 0.9652 1.7559 0.9865 1.7631 0.9652 0.9866 0.9647 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 105.4656 109.128 108.9525 109.5036 105.8431 105.3284 110.1219 105.2987 108.0129 105.3692 110.0646 104.9971 106.5806 109.9897 105.1643 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 9 10 14 3 4 9 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.7183 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 178.1771 177.9176 177.5975 178.5307 183.3202 178.5188 174.0375 176.9086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 -146.1344 -33.3512 -28.2224 84.5608 125.8254 -117.3384 11.53 128.3663 -153.1202 -37.5955 -36.755 78.7698 -78.3199 165.5742 34.3201 -81.7857 136.4063 22.7057 17.8951 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 1 Grimme-D3(BJ) -0.0107009168 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:-.0455,.4289,2.1946;.7103,.4954,2.7864;.0388,-.4636,1.7835;-.3168,-1.7648,.146;-1.1741,-1.2565,-1.2545;-1.8867,-.7256,-.8851;.6085,.5916,-2.0757;.1654,1.1206,-2.7447;-.5343,-.5929,-1.6069;.6057,1.1586,-1.2681;.191,-1.9683,.9671;1.1115,-1.9545,.6866;.5256,2.1062,.1541;.3148,1.4997,.903;-.2731,2.6286,.0331; 0.000000 0.962178 0.000000 0.986227 1.541504 0.000000 3.013809 3.624265 2.121613 0.000000 4.001361 4.790483 3.365925 1.718920 0.000000 3.769352 4.659971 3.301243 2.146612 0.962385 0.000000 4.323257 4.864115 4.041266 3.368296 2.695920 3.062541 0.000000 4.991971 5.592844 4.798942 4.112660 3.108920 3.328283 0.961033 0.000000 3.966679 4.694036 3.440917 2.119742 0.986851 1.538685 1.711471 2.172583 0.000000 3.598189 4.109633 3.502124 3.375963 3.000110 3.147867 0.986814 1.541313 2.117116 0.000000 2.703589 3.106358 1.718695 0.986643 2.702876 3.048283 3.998336 4.828980 3.007190 3.865962 0.000000 3.048541 3.251514 2.139330 1.538910 3.078774 3.601380 3.790299 4.703688 3.134113 3.710542 0.962411 0.000000 2.702501 3.091524 3.081517 3.961671 4.022582 3.862470 2.696843 3.082871 3.392591 1.710816 4.168309 4.137198 0.000000 1.716029 2.170682 2.169304 3.410194 3.803768 3.605052 3.127950 3.670409 3.376348 2.216911 3.470841 3.551536 0.986516 0.000000 3.092403 3.619115 3.566911 4.395106 4.190917 3.833746 3.061618 3.190965 3.624312 2.150817 4.713745 4.832094 0.962009 1.541695 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:2.0007,.9484,.3406;2.5608,1.3592,-.3252;1.8512,.032,.0082;.6291,-1.6989,-.0989;-.8676,-1.8129,.7387;-.6669,-1.4049,1.5869;-2.1421,.1486,-.6016;-2.9359,.3517,-.0993;-1.3806,-1.1237,.2531;-1.521,.887,-.3947;1.4807,-1.5428,-.5719;1.2186,-1.3674,-1.4812;-.4144,2.1207,.0298;.4695,1.6986,.1472;-.6839,2.3701,.9189; 2.2539600 2.0979507 1.2323060 -19.12228 -19.12208 -19.12204 -19.12187 -19.12182 -1.02775 -1.01668 -1.01630 -0.99855 -0.99831 -0.53367 -0.53295 -0.53036 -0.52856 -0.52745 -0.42700 -0.42199 -0.40113 -0.39602 -0.38427 -0.32682 -0.32379 -0.32289 -0.31848 -0.31768 0.01023 0.05354 0.05794 0.07426 0.09278 0.11785 0.12682 0.12865 0.13692 0.15528 0.16205 0.16792 0.17248 0.18105 0.18675 0.20723 0.20980 0.22447 0.23847 0.24090 0.25428 0.26504 0.26731 0.29937 0.30126 0.31226 0.34517 0.37303 0.42268 0.43595 0.48112 0.50374 0.51907 0.52832 0.54560 0.57360 0.58541 0.63384 0.63715 0.65446 0.91252 0.93530 0.94282 0.95955 0.97692 0.99250 1.00826 1.01245 1.02882 1.05262 1.07851 1.08096 1.09481 1.10631 1.11866 1.19093 1.21872 1.24295 1.28971 1.30295 1.31525 1.31716 1.36247 1.36874 1.37580 1.40141 1.43058 1.45336 1.46631 1.48866 1.57658 1.59104 1.61614 1.64491 1.64959 1.68740 1.69281 1.74002 1.80771 1.81358 2.01510 2.01944 2.03402 2.04109 2.05144 2.30094 2.33100 2.34154 2.38334 2.42443 2.59871 2.61384 2.62891 2.65646 2.67187 2.72671 2.74398 2.77937 2.81291 2.81552 3.06154 3.07360 3.09074 3.10037 3.11476 3.12844 3.13126 3.15422 3.17156 3.18129 3.29672 3.31068 3.32080 3.33809 3.35290 3.66454 3.69751 3.70307 3.72792 3.73715 3.88840 3.90334 3.91896 3.92409 3.93715 4.98436 4.99165 4.99768 5.02234 5.04250 5.39289 5.39963 5.40573 5.41331 5.41733 5.66124 5.67043 5.67833 5.68196 5.68378 49.86928 49.88356 49.91677 49.92323 49.95679 1-A. -1.2381 2.9986 1.3877 3.5285 -32.0517 -44.3756 -29.4896 0.3312 -10.7333 3.6281 3.2539 -9.0700 5.8160 0.3312 -10.7333 3.6281 -21.4519 20.9814 4.2457 1.0370 24.1024 -1.2402 4.2892 -3.7330 5.9748 -11.1603 -432.7246 -568.8229 -73.8231 17.4663 -53.1748 3.6542 36.5330 -24.8753 5.2847 -177.4679 -113.9100 -82.6679 -8.7579 -7.3783 -7.6132 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; 0.000000 0.964630 0.000000 0.985507 1.552010 0.000000 3.143897 3.745263 2.237748 0.000000 4.302574 5.052377 3.604352 1.760086 0.000000 4.527347 5.373819 3.909802 2.272346 0.965095 0.000000 4.340777 4.969673 4.127652 3.574915 2.737876 3.188297 0.000000 5.037231 5.722065 4.900887 4.328573 3.229372 3.467768 0.965206 0.000000 4.133895 4.878835 3.596346 2.239892 0.985813 1.551208 1.755878 2.276139 0.000000 3.629710 4.235965 3.607078 3.618763 3.181452 3.556552 0.986467 1.551512 2.264393 0.000000 2.748895 3.177758 1.764594 0.985743 2.745301 3.193127 4.281929 5.093933 3.153476 4.159196 0.000000 3.226636 3.431716 2.283454 1.547834 3.152849 3.795680 4.482142 5.370922 3.498082 4.421878 0.965233 0.000000 2.736368 3.185269 3.185729 4.240149 4.407464 4.676474 2.748121 3.178323 3.672906 1.763107 4.428371 4.750778 0.000000 1.750212 2.258363 2.270434 3.667981 4.183768 4.444581 3.161768 3.737419 3.630642 2.252708 3.694404 4.074982 0.986597 0.000000 3.147921 3.676202 3.716719 4.812903 4.849069 4.941028 3.226898 3.412514 4.125606 2.280829 5.033939 5.481136 0.964732 1.549852 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:-.5121,2.1976,.2846;-.7058,2.8923,-.356;.3781,1.854,.0385;1.913,.2296,-.0757;1.748,-1.4623,.3806;1.8073,-1.5444,1.3404;-.7972,-2.0761,-.4202;-1.1818,-2.7916,.1012;.8219,-1.713,.1543;-1.3668,-1.2903,-.2439;1.9744,1.1859,-.307;2.1419,1.2027,-1.2574;-2.3263,.1712,-.0159;-1.6863,.9116,.1086;-2.8157,.1184,.8138; 2.0654924 2.0099719 1.0710900 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= 5.79D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -4.87116338e-01 1.17972466e+00 5.45979099e-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 -0.001818018 0.001376340 0.000113136 0.002039308 0.000673643 0.002912923 -0.000109682 -0.001704723 -0.000306748 -0.000701907 -0.000262797 -0.001295998 -0.000366917 -0.002809445 -0.000893187 -0.003341524 0.001118661 0.000756906 0.002391637 -0.002732093 -0.000049621 -0.001400551 0.002231434 -0.003851749 0.000978565 0.000929752 -0.000703582 0.000376047 0.000915096 0.001336935 -0.001217492 -0.001251381 0.001909749 0.003387309 -0.001034253 -0.000378887 0.002559637 0.000505507 -0.000596461 -0.000346907 -0.000681335 0.001461743 -0.002429504 0.002725595 -0.000415158 0.003851749 0.001687841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395066180432 -382.395137594846 -0.000071414413 -382.395138169178 -0.000000574332 -382.395138204850 -0.000000035672 -382.395138230148 -0.000000025298 -382.395138230374 -0.000000000226 -382.395138230463 -0.000000000089 -382.395138230 7 3.810725016152e+02 -1.311869792020e+03 3.447716511024e+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) PT13305.200S Sat Apr 22 05:47:01 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 -0.773124 0.319705 0.454706 0.436173 -0.745574 0.310242 -0.772951 0.322218 0.439557 0.444277 -0.750247 0.308967 -0.728189 0.428497 0.305742 -0.00000 -19.12302 -19.12302 -19.12268 -19.12262 -19.12237 -1.02325 -1.01414 -1.01383 -0.99867 -0.99851 -0.53500 -0.53285 -0.53072 -0.52816 -0.52788 -0.42575 -0.42283 -0.39713 -0.39115 -0.37781 -0.32719 -0.32430 -0.32339 -0.32009 -0.31850 0.01146 0.05090 0.05208 0.08475 0.09061 0.11127 0.12696 0.13050 0.13624 0.14659 0.15838 0.16336 0.17229 0.18143 0.18580 0.19433 0.21335 0.22896 0.23734 0.24142 0.24602 0.26114 0.27307 0.28996 0.29281 0.29920 0.31375 0.36463 0.39510 0.42163 0.48280 0.49911 0.50108 0.52346 0.53778 0.58196 0.58566 0.60024 0.63453 0.64147 0.89911 0.95361 0.95868 0.96358 0.97525 0.98543 1.01008 1.01998 1.02199 1.02975 1.07691 1.08198 1.09079 1.10019 1.11009 1.21095 1.22369 1.26081 1.27734 1.29159 1.30050 1.31803 1.32265 1.33376 1.35123 1.37719 1.39882 1.40977 1.44293 1.45016 1.58260 1.59525 1.59870 1.62384 1.62625 1.67227 1.70266 1.72990 1.80369 1.80922 2.01948 2.02495 2.02734 2.03390 2.04481 2.26520 2.29858 2.30400 2.35279 2.35667 2.56496 2.56952 2.57859 2.58749 2.60391 2.69862 2.70615 2.73853 2.76373 2.77393 3.06539 3.07034 3.09809 3.10214 3.11735 3.12912 3.13227 3.14059 3.15982 3.17365 3.29234 3.29700 3.31450 3.32934 3.33062 3.67083 3.67338 3.70157 3.72051 3.72408 3.88286 3.89143 3.90229 3.91206 3.91775 4.97526 4.98450 4.99374 4.99879 5.01251 5.37124 5.38698 5.38899 5.40942 5.41181 5.64762 5.65577 5.65922 5.66962 5.67582 49.86524 49.86597 49.90454 49.90747 49.92691 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 -0.758775 0.320497 0.441313 0.432785 -0.759285 0.318801 -0.762679 0.321161 0.444165 0.437401 -0.749503 0.314993 -0.747174 0.430079 0.316221 -0.00000 -7.40111737e-01 -1.34793368e-01 6.66061624e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8812 -0.3426 1.6930 2.5539 -37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718 -5.0390 2.4201 2.6189 1.9449 -6.6714 -13.3718 -20.4869 -0.1594 3.3766 -21.5800 -4.1361 14.3459 10.3737 0.2981 -1.8271 -3.5719 -607.3332 -456.2321 -47.9977 11.0317 -59.2360 17.2062 -77.7428 -7.8196 -24.4206 -196.4736 -74.6418 -102.9479 -23.8098 -1.4153 -3.4748 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3951382 7.488E-9 2.308E-4 1.2421252,-0.7366787,-0.5054465,-6.4519818,9.0909639,-3.2582105 C01 [X(H10O5)] -0.4708911 0.8861465 -0.0507804 -0.000377127 0.000434035 -0.000272129 0.000265029 -0.000324526 0.000184135 0.000241573 -0.000376910 0.000406525 -0.000216464 -0.000079336 -0.000339864 -0.000184534 -0.000118584 -0.000031739 0.000002746 -0.000023725 0.000099325 -0.000204274 0.000209027 0.000284488 0.000129387 -0.000044014 0.000106275 0.000352099 0.000096245 0.000068755 -0.000003602 0.000105751 -0.000522410 0.000122779 0.000142955 -0.000128184 -0.000055503 0.000060844 0.000292646 -0.000022493 -0.000511814 0.000050406 0.000120333 0.000162243 -0.000089309 -0.000169950 0.000267809 -0.000108920 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF21 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; Optimization 5H2O-solo/ CONF21 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/CONF21/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 4 5 5 7 7 7 10 11 13 13 2 3 14 11 5 11 6 9 8 9 10 13 12 14 15 0.9646 0.9855 1.7502 1.7646 1.7601 0.9857 0.9651 0.9858 0.9652 1.7559 0.9865 1.7631 0.9652 0.9866 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 4 4 6 8 8 9 3 3 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 9 10 10 4 12 12 14 15 15 105.4656 109.128 108.9525 109.5036 105.8431 105.3284 110.1219 105.2987 108.0129 105.3692 110.0646 104.9971 106.5806 109.9897 105.1643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 9 10 14 3 4 9 10 14 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7183 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 178.1771 177.9176 177.5975 178.5307 183.3202 178.5188 174.0375 176.9086 181.5726 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 4 4 6 6 6 6 9 9 8 8 9 9 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 15 10 15 8 10 8 10 3 12 3 12 14 15 14 15 -146.1344 -33.3512 -28.2224 84.5608 125.8254 -117.3384 11.53 128.3663 -153.1202 -37.5955 -36.755 78.7698 -78.3199 165.5742 34.3201 -81.7857 136.4063 22.7057 17.8951 -95.8054 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. -0.00017 -0.00003 0.00106 0.00163 0.00271 0.00352 0.00387 0.00647 0.00785 0.00974 0.01136 0.01220 0.01292 0.01429 0.01482 0.01717 0.01720 0.01813 0.01838 0.01863 0.01966 0.02035 0.02061 0.02162 0.05948 0.06541 0.06765 0.07101 0.07255 0.43587 0.43772 0.45038 0.45536 0.45741 0.52646 0.52649 0.52708 0.52803 0.52848 Angle between NR and scaled steps= 29.57 degrees. Angle between quadratic step and forces= 76.00 degrees. 1 2 3 4 0.05276864 0.00176082 0.00000139 0.00000000 0.00150574 0.00031950 0.00031950 0.00031950 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 1.82289 1.86234 3.30742 3.33460 3.32608 1.86278 1.82377 1.86292 1.82398 3.31813 1.86415 3.33179 1.82403 1.86440 1.82308 1.84072 1.90464 1.90158 1.91120 1.84731 1.83833 1.92199 1.83781 1.88518 1.83904 1.92099 1.83254 1.86018 1.91968 1.83546 3.11922 3.10978 3.10525 3.09966 3.11595 3.19954 3.11574 3.03753 3.08764 3.16904 -2.55053 -0.58209 -0.49257 1.47586 2.19607 -2.04794 0.20124 2.24041 -2.67245 -0.65616 -0.64150 1.37479 -1.36694 2.88982 0.59900 -1.42743 2.38074 0.39629 0.31233 -1.67212 0.00032 0.00010 0.00022 -0.00008 -0.00007 0.00030 -0.00001 0.00025 -0.00016 0.00002 -0.00044 -0.00007 -0.00010 0.00003 0.00031 -0.00031 0.00024 0.00013 -0.00009 0.00004 0.00005 0.00009 -0.00003 0.00001 0.00014 -0.00014 0.00016 0.00029 -0.00008 0.00003 -0.00036 -0.00011 0.00016 -0.00031 0.00003 0.00005 -0.00004 0.00021 -0.00004 -0.00024 -0.00007 0.00008 0.00008 0.00022 -0.00009 -0.00008 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00007 -0.00005 -0.00002 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 0.00072 0.00819 -0.00843 -0.00562 0.00088 0.00013 0.00064 -0.00034 0.00019 -0.00082 -0.00659 -0.00047 -0.00092 0.00046 -0.00249 0.01809 0.00709 -0.02620 0.01815 -0.00236 -0.00355 0.00101 -0.00662 0.02708 0.00903 0.00510 0.03182 0.00805 0.00180 -0.01298 -0.00022 0.01054 -0.01506 0.00155 0.00548 -0.02084 0.03101 -0.00804 -0.00767 0.08022 0.10363 0.10327 0.12668 -0.03275 -0.00905 -0.04441 -0.02072 0.05629 0.04598 0.03399 0.02369 -0.06101 -0.08993 -0.06868 -0.09760 -0.02268 -0.04536 -0.01650 -0.03918 0.00065 0.00059 0.00822 -0.00856 -0.00567 0.00082 0.00013 0.00065 -0.00034 0.00019 -0.00068 -0.00646 -0.00047 -0.00088 0.00046 -0.00234 0.01817 0.00635 -0.02559 0.01784 -0.00224 -0.00328 0.00089 -0.00674 0.02595 0.00846 0.00518 0.03157 0.00803 0.00141 -0.01393 -0.00105 0.01007 -0.01514 0.00127 0.00565 -0.02109 0.03129 -0.00804 -0.00754 0.08023 0.10363 0.10295 0.12636 -0.03286 -0.00906 -0.04468 -0.02088 0.05637 0.04615 0.03366 0.02344 -0.06098 -0.09008 -0.06897 -0.09807 -0.02272 -0.04564 -0.01637 -0.03929 1.82354 1.86293 3.31564 3.32604 3.32041 1.86360 1.82389 1.86357 1.82364 3.31832 1.86347 3.32533 1.82355 1.86352 1.82354 1.83839 1.92282 1.90793 1.88561 1.86515 1.83609 1.91871 1.83870 1.87844 1.86499 1.92945 1.83772 1.89175 1.92771 1.83687 3.10529 3.10872 3.11532 3.08452 3.11722 3.20519 3.09466 3.06882 3.07960 3.16150 -2.47030 -0.47845 -0.38962 1.60222 2.16321 -2.05700 0.15656 2.21954 -2.61608 -0.61001 -0.60783 1.39823 -1.42792 2.79973 0.53003 -1.52551 2.35802 0.35065 0.29595 -1.71141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000158 0.165044 0.052570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.568765e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.6329150507 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) -0.0097053854 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964630 0.000000 0.985507 1.552010 0.000000 3.143897 3.745263 2.237748 0.000000 4.302574 5.052377 3.604352 1.760086 0.000000 4.527347 5.373819 3.909802 2.272346 0.965095 0.000000 4.340777 4.969673 4.127652 3.574915 2.737876 3.188297 0.000000 5.037231 5.722065 4.900887 4.328573 3.229372 3.467768 0.965206 0.000000 4.133895 4.878835 3.596346 2.239892 0.985813 1.551208 1.755878 2.276139 0.000000 3.629710 4.235965 3.607078 3.618763 3.181452 3.556552 0.986467 1.551512 2.264393 0.000000 2.748895 3.177758 1.764594 0.985743 2.745301 3.193127 4.281929 5.093933 3.153476 4.159196 0.000000 3.226636 3.431716 2.283454 1.547834 3.152849 3.795680 4.482142 5.370922 3.498082 4.421878 0.965233 0.000000 2.736368 3.185269 3.185729 4.240149 4.407464 4.676474 2.748121 3.178323 3.672906 1.763107 4.428371 4.750778 0.000000 1.750212 2.258363 2.270434 3.667981 4.183768 4.444581 3.161768 3.737419 3.630642 2.252708 3.694404 4.074982 0.986597 0.000000 3.147921 3.676202 3.716719 4.812903 4.849069 4.941028 3.226898 3.412514 4.125606 2.280829 5.033939 5.481136 0.964732 1.549852 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:-.5121,2.1976,.2846;-.7058,2.8923,-.356;.3781,1.854,.0385;1.913,.2296,-.0757;1.748,-1.4623,.3806;1.8073,-1.5444,1.3404;-.7972,-2.0761,-.4202;-1.1818,-2.7916,.1012;.8219,-1.713,.1543;-1.3668,-1.2903,-.2439;1.9744,1.1859,-.307;2.1419,1.2027,-1.2574;-2.3263,.1712,-.0159;-1.6863,.9116,.1086;-2.8157,.1184,.8138; 2.0654924 2.0099719 1.0710900 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= 5.79D-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 -382.395138230461 -382.395138230 1 3.810725057971e+02 -1.311869797325e+03 3.447716522256e+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 1.71D+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= 8.56D-01 1.85D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.40D-03 1.69D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.99D-05 5.35D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.95D-08 1.75D-05. 21 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.41D-11 5.99D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.04D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 249 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.888 -0.103 55.083 0.150 -0.766 48.937 50.123 0.085 50.695 -0.503 -1.454 46.803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1635.100S Sat Apr 22 05:53:53 2023 -19.12302 -19.12302 -19.12268 -19.12262 -19.12237 -1.02325 -1.01414 -1.01383 -0.99867 -0.99851 -0.53500 -0.53285 -0.53072 -0.52816 -0.52788 -0.42575 -0.42283 -0.39713 -0.39115 -0.37781 -0.32719 -0.32430 -0.32339 -0.32009 -0.31850 0.01146 0.05090 0.05208 0.08475 0.09061 0.11127 0.12696 0.13050 0.13624 0.14659 0.15838 0.16336 0.17229 0.18143 0.18580 0.19433 0.21335 0.22896 0.23734 0.24142 0.24602 0.26114 0.27307 0.28996 0.29281 0.29920 0.31375 0.36463 0.39510 0.42163 0.48280 0.49911 0.50108 0.52346 0.53778 0.58196 0.58566 0.60024 0.63453 0.64147 0.89911 0.95361 0.95868 0.96358 0.97525 0.98543 1.01008 1.01998 1.02199 1.02975 1.07691 1.08198 1.09079 1.10019 1.11009 1.21095 1.22369 1.26081 1.27734 1.29159 1.30050 1.31803 1.32265 1.33376 1.35123 1.37719 1.39882 1.40977 1.44293 1.45016 1.58260 1.59525 1.59870 1.62384 1.62625 1.67227 1.70266 1.72990 1.80369 1.80922 2.01948 2.02495 2.02734 2.03390 2.04481 2.26520 2.29858 2.30400 2.35279 2.35667 2.56496 2.56952 2.57859 2.58749 2.60391 2.69862 2.70615 2.73853 2.76373 2.77393 3.06539 3.07034 3.09809 3.10214 3.11735 3.12912 3.13227 3.14059 3.15982 3.17365 3.29234 3.29700 3.31450 3.32934 3.33062 3.67083 3.67338 3.70157 3.72051 3.72408 3.88286 3.89143 3.90229 3.91206 3.91775 4.97526 4.98450 4.99373 4.99879 5.01251 5.37124 5.38698 5.38899 5.40942 5.41181 5.64762 5.65577 5.65922 5.66962 5.67582 49.86524 49.86597 49.90454 49.90747 49.92691 1-A. 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12 0.136093e+01 0.133835 0.308166 13 0.115824e+01 0.063797 0.146897 14 0.115108e+01 0.061105 0.140699 15 0.111930e+01 0.048945 0.112700 16 0.109944e+01 0.041172 0.094803 17 0.109167e+01 0.038090 0.087706 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.411574e+06 5.614448 12.927745 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8812 -0.3426 1.6930 2.5539 -37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718 -5.0391 2.4201 2.6189 1.9449 -6.6714 -13.3718 -20.4868 -0.1594 3.3766 -21.5800 -4.1361 14.3459 10.3737 0.2981 -1.8271 -3.5719 -607.3332 -456.2321 -47.9977 11.0317 -59.2360 17.2062 -77.7428 -7.8195 -24.4206 -196.4736 -74.6418 -102.9479 -23.8098 -1.4153 -3.4748 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3951382 2.725E-9 2.308E-4 0.119719 0.1312043 -382.2639339 -382.2629898 -382.3113234 1.2421259,-0.7366798,-0.5054461,-6.4519819,9.0909638,-3.2582113 C01 [X(H10O5)] -0.4708914 0.886147 -0.0507803 -0.7300697 -0.1258967 0.1150648 -0.1499157 -1.1635866 -0.0247387 0.0996844 -0.0072488 -1.0412693 0.341951 0.0240034 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-0.7044886 -0.1313063 -0.087428 -0.111905 -1.0532014 0.0442885 -0.1129864 0.0581075 -1.1852453 0.3736238 0.0714702 -0.0050369 0.0885853 0.7246981 -0.3734216 -0.0223012 -0.3471191 0.7564775 0.3307975 0.0746466 0.0405333 0.0390444 0.3850463 0.0179119 0.0720394 -0.0230023 0.370047 49.6241109|1.5067159|54.4598649|1.4309234|-0.2808017|54.8249676 -0.000377104 0.000434013 -0.000272133 0.000265007 -0.000324530 0.000184122 0.000241573 -0.000376880 0.000406545 -0.000216461 -0.000079334 -0.000339847 -0.000184489 -0.000118665 -0.000031739 0.000002667 -0.000023714 0.000099336 -0.000204261 0.000208995 0.000284483 0.000129368 -0.000044008 0.000106263 0.000352147 0.000096326 0.000068744 -0.000003605 0.000105764 -0.000522382 0.000122766 0.000142957 -0.000128206 -0.000055497 0.000060840 0.000292642 -0.000022495 -0.000511817 0.000050392 0.000120332 0.000162240 -0.000089303 -0.000169949 0.000267812 -0.000108919 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; 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/ CONF21 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 25 203.6329150507 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) -0.0097053854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964630 0.000000 0.985507 1.552010 0.000000 3.143897 3.745263 2.237748 0.000000 4.302574 5.052377 3.604352 1.760086 0.000000 4.527347 5.373819 3.909802 2.272346 0.965095 0.000000 4.340777 4.969673 4.127652 3.574915 2.737876 3.188297 0.000000 5.037231 5.722065 4.900887 4.328573 3.229372 3.467768 0.965206 0.000000 4.133895 4.878835 3.596346 2.239892 0.985813 1.551208 1.755878 2.276139 0.000000 3.629710 4.235965 3.607078 3.618763 3.181452 3.556552 0.986467 1.551512 2.264393 0.000000 2.748895 3.177758 1.764594 0.985743 2.745301 3.193127 4.281929 5.093933 3.153476 4.159196 0.000000 3.226636 3.431716 2.283454 1.547834 3.152849 3.795680 4.482142 5.370922 3.498082 4.421878 0.965233 0.000000 2.736368 3.185269 3.185729 4.240149 4.407464 4.676474 2.748121 3.178323 3.672906 1.763107 4.428371 4.750778 0.000000 1.750212 2.258363 2.270434 3.667981 4.183768 4.444581 3.161768 3.737419 3.630642 2.252708 3.694404 4.074982 0.986597 0.000000 3.147921 3.676202 3.716719 4.812903 4.849069 4.941028 3.226898 3.412514 4.125606 2.280829 5.033939 5.481136 0.964732 1.549852 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:-.5121,2.1976,.2846;-.7058,2.8923,-.356;.3781,1.854,.0385;1.913,.2296,-.0757;1.748,-1.4623,.3806;1.8073,-1.5444,1.3404;-.7972,-2.0761,-.4202;-1.1818,-2.7916,.1012;.8219,-1.713,.1543;-1.3668,-1.2903,-.2439;1.9744,1.1859,-.307;2.1419,1.2027,-1.2574;-2.3263,.1712,-.0159;-1.6863,.9116,.1086;-2.8157,.1184,.8138; 2.0654924 2.0099719 1.0710900 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= 5.79D-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 -382.395138230464 -382.395138230 1 3.810724995623e+02 -1.311869795407e+03 3.447716565424e+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. PT48.800S Sat Apr 22 05:54:06 2023 -19.12302 -19.12302 -19.12268 -19.12262 -19.12237 -1.02325 -1.01414 -1.01383 -0.99867 -0.99851 -0.53500 -0.53285 -0.53072 -0.52816 -0.52788 -0.42575 -0.42283 -0.39713 -0.39115 -0.37781 -0.32719 -0.32430 -0.32339 -0.32009 -0.31850 0.01146 0.05090 0.05208 0.08475 0.09061 0.11127 0.12696 0.13050 0.13624 0.14659 0.15838 0.16336 0.17229 0.18143 0.18580 0.19433 0.21335 0.22896 0.23734 0.24142 0.24602 0.26114 0.27307 0.28996 0.29281 0.29920 0.31375 0.36463 0.39510 0.42163 0.48280 0.49911 0.50108 0.52346 0.53778 0.58196 0.58566 0.60024 0.63453 0.64147 0.89911 0.95361 0.95868 0.96358 0.97525 0.98543 1.01008 1.01998 1.02199 1.02975 1.07691 1.08198 1.09079 1.10019 1.11009 1.21095 1.22369 1.26081 1.27734 1.29159 1.30050 1.31803 1.32265 1.33376 1.35123 1.37719 1.39882 1.40977 1.44293 1.45016 1.58260 1.59525 1.59870 1.62384 1.62625 1.67227 1.70266 1.72990 1.80369 1.80922 2.01948 2.02495 2.02734 2.03390 2.04481 2.26520 2.29858 2.30400 2.35279 2.35667 2.56496 2.56952 2.57859 2.58749 2.60391 2.69862 2.70615 2.73853 2.76373 2.77393 3.06539 3.07034 3.09809 3.10214 3.11735 3.12912 3.13227 3.14059 3.15982 3.17365 3.29234 3.29700 3.31450 3.32934 3.33062 3.67083 3.67338 3.70157 3.72051 3.72408 3.88286 3.89143 3.90229 3.91206 3.91775 4.97526 4.98450 4.99374 4.99879 5.01251 5.37124 5.38698 5.38899 5.40942 5.41181 5.64762 5.65577 5.65922 5.66962 5.67582 49.86524 49.86597 49.90454 49.90747 49.92691 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 -0.758775 0.320497 0.441313 0.432785 -0.759284 0.318801 -0.762679 0.321161 0.444165 0.437401 -0.749503 0.314993 -0.747174 0.430079 0.316221 0.00000 -1.8812 -0.3426 1.6930 2.5539 -37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718 -5.0390 2.4201 2.6189 1.9449 -6.6714 -13.3718 -20.4869 -0.1594 3.3766 -21.5800 -4.1361 14.3459 10.3737 0.2981 -1.8271 -3.5719 -607.3333 -456.2322 -47.9977 11.0317 -59.2360 17.2062 -77.7428 -7.8196 -24.4205 -196.4736 -74.6418 -102.9479 -23.8098 -1.4153 -3.4747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3951382 RMSD=3.906e-09 Dipole=-0.470891,0.8861462,-0.0507804 Quadrupole=1.2421246,-0.7366779,-0.5054467,-6.4519817,9.0909635,-3.2582097 PG=C01 [X(H10O5)] 0 0.125423571 0.5244714681 2.2106616732 0 0.8668023238 0.5284209679 2.8277949355 0 0.1019529314 -0.3858761935 1.8339124609 0 -0.3508996721 -1.8410526088 0.1953450207 0 -0.9356485811 -1.5068325971 -1.4307761045 0 -1.8828226308 -1.3240604238 -1.4013667393 0 0.4022499498 0.7822149402 -2.1136048627 0 -0.0823427869 1.3095641788 -2.7606720617 0 -0.5144159467 -0.6568153552 -1.6988466116 0 0.4616926028 1.3486971215 -1.3081970503 0 -0.0380669712 -1.9925303844 1.1177766751 0 0.8363349128 -2.3901307342 1.0228570576 0 0.6434689795 2.2808122179 0.177288172 0 0.4457022033 1.6648347828 0.9221602645 0 -0.038408928 2.9616034548 0.2249743921 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; 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/ CONF21 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 25 203.6329150507 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) -0.0097053854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964630 0.000000 0.985507 1.552010 0.000000 3.143897 3.745263 2.237748 0.000000 4.302574 5.052377 3.604352 1.760086 0.000000 4.527347 5.373819 3.909802 2.272346 0.965095 0.000000 4.340777 4.969673 4.127652 3.574915 2.737876 3.188297 0.000000 5.037231 5.722065 4.900887 4.328573 3.229372 3.467768 0.965206 0.000000 4.133895 4.878835 3.596346 2.239892 0.985813 1.551208 1.755878 2.276139 0.000000 3.629710 4.235965 3.607078 3.618763 3.181452 3.556552 0.986467 1.551512 2.264393 0.000000 2.748895 3.177758 1.764594 0.985743 2.745301 3.193127 4.281929 5.093933 3.153476 4.159196 0.000000 3.226636 3.431716 2.283454 1.547834 3.152849 3.795680 4.482142 5.370922 3.498082 4.421878 0.965233 0.000000 2.736368 3.185269 3.185729 4.240149 4.407464 4.676474 2.748121 3.178323 3.672906 1.763107 4.428371 4.750778 0.000000 1.750212 2.258363 2.270434 3.667981 4.183768 4.444581 3.161768 3.737419 3.630642 2.252708 3.694404 4.074982 0.986597 0.000000 3.147921 3.676202 3.716719 4.812903 4.849069 4.941028 3.226898 3.412514 4.125606 2.280829 5.033939 5.481136 0.964732 1.549852 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:-.5121,2.1976,.2846;-.7058,2.8923,-.356;.3781,1.854,.0385;1.913,.2296,-.0757;1.748,-1.4623,.3806;1.8073,-1.5444,1.3404;-.7972,-2.0761,-.4202;-1.1818,-2.7916,.1012;.8219,-1.713,.1543;-1.3668,-1.2903,-.2439;1.9744,1.1859,-.307;2.1419,1.2027,-1.2574;-2.3263,.1712,-.0159;-1.6863,.9116,.1086;-2.8157,.1184,.8138; 2.0654924 2.0099719 1.0710900 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= 5.79D-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 -382.395138230464 -382.395138230 1 3.810724995623e+02 -1.311869795407e+03 3.447716565424e+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 7.9819 155.33 0.0160 0.000 24 27 -0.12207 25 26 0.68100 -382.101810622 2 Singlet-A 8.0246 154.51 0.0103 0.000 24 26 0.67845 25 27 -0.12904 3 Singlet-A 8.1059 152.96 0.0301 0.000 21 27 -0.11397 22 26 -0.13635 23 26 0.66825 4 Singlet-A 8.1354 152.40 0.1531 0.000 22 26 0.66467 22 28 0.12849 23 26 0.13057 5 Singlet-A 8.2290 150.67 0.2275 0.000 21 26 0.67402 23 27 -0.12322 24 28 0.11571 6 Singlet-A 9.1105 136.09 0.0083 0.000 24 26 0.14626 24 27 -0.27833 24 28 0.11923 25 27 0.55132 25 28 -0.12051 7 Singlet-A 9.1483 135.53 0.0093 0.000 22 26 -0.11067 22 27 -0.10229 23 28 -0.15485 24 27 0.51726 25 26 0.10415 25 27 0.28508 25 28 0.16750 8 Singlet-A 9.1779 135.09 0.0119 0.000 21 27 -0.17849 23 26 -0.13931 23 27 0.11372 23 28 -0.10488 24 27 -0.19879 24 30 0.10913 25 28 0.56312 9 Singlet-A 9.2005 134.76 0.0319 0.000 21 26 -0.18250 23 27 -0.29352 24 28 0.53080 25 27 -0.12150 25 28 0.10698 25 30 0.12019 10 Singlet-A 9.2486 134.06 0.0070 0.000 20 26 -0.18326 21 27 0.23981 22 26 -0.13349 22 27 0.14948 22 28 0.43052 22 29 -0.10638 23 28 0.29072 25 28 0.12668 25 29 -0.14910 11 Singlet-A 9.3338 132.83 0.0372 0.000 23 27 0.53106 23 28 -0.19925 24 28 0.33494 25 27 -0.12439 12 Singlet-A 9.3789 132.19 0.0207 0.000 21 27 -0.16709 22 27 0.60679 23 28 -0.20683 25 28 -0.12407 13 Singlet-A 9.3881 132.07 0.0398 0.000 22 27 -0.19293 22 28 0.44624 23 27 -0.21554 23 28 -0.37734 24 27 -0.12917 25 28 -0.14279 14 Singlet-A 9.4095 131.76 0.0053 0.000 21 27 0.53423 22 28 -0.15970 23 28 -0.31737 24 27 -0.14080 24 28 0.11693 25 28 0.12017 15 Singlet-A 9.4411 131.32 0.0017 0.000 20 26 0.19609 21 28 0.62259 24 28 0.13648 16 Singlet-A 9.6648 128.28 0.0044 0.000 20 26 0.61901 21 27 0.10785 21 28 -0.21486 22 27 0.11737 22 28 0.11576 17 Singlet-A 9.9429 124.70 0.0532 0.000 19 26 0.60753 20 28 0.14806 22 29 0.13133 25 29 0.18150 18 Singlet-A 9.9923 124.08 0.0029 0.000 19 26 -0.26742 21 29 0.10736 22 28 0.15570 22 29 0.15428 23 29 0.10494 24 29 0.25722 25 29 0.47618 19 Singlet-A 10.0575 123.28 0.0623 0.000 18 26 -0.29695 20 27 -0.13004 21 29 0.14473 22 29 -0.29416 24 29 0.34013 25 29 -0.19033 25 30 0.24655 20 Singlet-A 10.0922 122.85 0.0164 0.000 18 26 -0.22527 22 29 0.51433 24 30 -0.19540 25 29 -0.20348 PT1654.600S Sat Apr 22 06:01:00 2023 -19.12302 -19.12302 -19.12268 -19.12262 -19.12237 -1.02325 -1.01414 -1.01383 -0.99867 -0.99851 -0.53500 -0.53285 -0.53072 -0.52816 -0.52788 -0.42575 -0.42283 -0.39713 -0.39115 -0.37781 -0.32719 -0.32430 -0.32339 -0.32009 -0.31850 0.01146 0.05090 0.05208 0.08475 0.09061 0.11127 0.12696 0.13050 0.13624 0.14659 0.15838 0.16336 0.17229 0.18143 0.18580 0.19433 0.21335 0.22896 0.23734 0.24142 0.24602 0.26114 0.27307 0.28996 0.29281 0.29920 0.31375 0.36463 0.39510 0.42163 0.48280 0.49911 0.50108 0.52346 0.53778 0.58196 0.58566 0.60024 0.63453 0.64147 0.89911 0.95361 0.95868 0.96358 0.97525 0.98543 1.01008 1.01998 1.02199 1.02975 1.07691 1.08198 1.09079 1.10019 1.11009 1.21095 1.22369 1.26081 1.27734 1.29159 1.30050 1.31803 1.32265 1.33376 1.35123 1.37719 1.39882 1.40977 1.44293 1.45016 1.58260 1.59525 1.59870 1.62384 1.62625 1.67227 1.70266 1.72990 1.80369 1.80922 2.01948 2.02495 2.02734 2.03390 2.04481 2.26520 2.29858 2.30400 2.35279 2.35667 2.56496 2.56952 2.57859 2.58749 2.60391 2.69862 2.70615 2.73853 2.76373 2.77393 3.06539 3.07034 3.09809 3.10214 3.11735 3.12912 3.13227 3.14059 3.15982 3.17365 3.29234 3.29700 3.31450 3.32934 3.33062 3.67083 3.67338 3.70157 3.72051 3.72408 3.88286 3.89143 3.90229 3.91206 3.91775 4.97526 4.98450 4.99374 4.99879 5.01251 5.37124 5.38698 5.38899 5.40942 5.41181 5.64762 5.65577 5.65922 5.66962 5.67582 49.86524 49.86597 49.90454 49.90747 49.92691 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 -0.758775 0.320497 0.441313 0.432785 -0.759284 0.318801 -0.762679 0.321161 0.444165 0.437401 -0.749503 0.314993 -0.747174 0.430079 0.316221 0.00000 -1.8812 -0.3426 1.6930 2.5539 -37.2016 -29.7424 -29.5436 1.9449 -6.6714 -13.3718 -5.0390 2.4201 2.6189 1.9449 -6.6714 -13.3718 -20.4869 -0.1594 3.3766 -21.5800 -4.1361 14.3459 10.3737 0.2981 -1.8271 -3.5719 -607.3333 -456.2322 -47.9977 11.0317 -59.2360 17.2062 -77.7428 -7.8196 -24.4205 -196.4736 -74.6418 -102.9479 -23.8098 -1.4153 -3.4747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3951382 RMSD=3.906e-09 PG=C01[X(H10O5)] 0 0.125423571 0.5244714681 2.2106616732 0 0.8668023238 0.5284209679 2.8277949355 0 0.1019529314 -0.3858761935 1.8339124609 0 -0.3508996721 -1.8410526088 0.1953450207 0 -0.9356485811 -1.5068325971 -1.4307761045 0 -1.8828226308 -1.3240604238 -1.4013667393 0 0.4022499498 0.7822149402 -2.1136048627 0 -0.0823427869 1.3095641788 -2.7606720617 0 -0.5144159467 -0.6568153552 -1.6988466116 0 0.4616926028 1.3486971215 -1.3081970503 0 -0.0380669712 -1.9925303844 1.1177766751 0 0.8363349128 -2.3901307342 1.0228570576 0 0.6434689795 2.2808122179 0.177288172 0 0.4457022033 1.6648347828 0.9221602645 0 -0.038408928 2.9616034548 0.2249743921 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:.1254,.5245,2.2107;.8668,.5284,2.8278;.102,-.3859,1.8339;-.3509,-1.8411,.1953;-.9356,-1.5068,-1.4308;-1.8828,-1.3241,-1.4014;.4022,.7822,-2.1136;-.0823,1.3096,-2.7607;-.5144,-.6568,-1.6988;.4617,1.3487,-1.3082;-.0381,-1.9925,1.1178;.8363,-2.3901,1.0229;.6435,2.2808,.1773;.4457,1.6648,.9222;-.0384,2.9616,.225; 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/ CONF21 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 25 203.6329150507 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) -0.0097053854 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964630 0.000000 0.985507 1.552010 0.000000 3.143897 3.745263 2.237748 0.000000 4.302574 5.052377 3.604352 1.760086 0.000000 4.527347 5.373819 3.909802 2.272346 0.965095 0.000000 4.340777 4.969673 4.127652 3.574915 2.737876 3.188297 0.000000 5.037231 5.722065 4.900887 4.328573 3.229372 3.467768 0.965206 0.000000 4.133895 4.878835 3.596346 2.239892 0.985813 1.551208 1.755878 2.276139 0.000000 3.629710 4.235965 3.607078 3.618763 3.181452 3.556552 0.986467 1.551512 2.264393 0.000000 2.748895 3.177758 1.764594 0.985743 2.745301 3.193127 4.281929 5.093933 3.153476 4.159196 0.000000 3.226636 3.431716 2.283454 1.547834 3.152849 3.795680 4.482142 5.370922 3.498082 4.421878 0.965233 0.000000 2.736368 3.185269 3.185729 4.240149 4.407464 4.676474 2.748121 3.178323 3.672906 1.763107 4.428371 4.750778 0.000000 1.750212 2.258363 2.270434 3.667981 4.183768 4.444581 3.161768 3.737419 3.630642 2.252708 3.694404 4.074982 0.986597 0.000000 3.147921 3.676202 3.716719 4.812903 4.849069 4.941028 3.226898 3.412514 4.125606 2.280829 5.033939 5.481136 0.964732 1.549852 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:-.5121,2.1976,.2846;-.7058,2.8923,-.356;.3781,1.854,.0385;1.913,.2296,-.0757;1.748,-1.4623,.3806;1.8073,-1.5444,1.3404;-.7972,-2.0761,-.4202;-1.1818,-2.7916,.1012;.8219,-1.713,.1543;-1.3668,-1.2903,-.2439;1.9744,1.1859,-.307;2.1419,1.2027,-1.2574;-2.3263,.1712,-.0159;-1.6863,.9116,.1086;-2.8157,.1184,.8138; 2.0654924 2.0099719 1.0710900 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= 4.00D-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 -382.399095587544 -382.408711382704 -0.009615795160 -382.408755704085 -0.000044321380 -382.408764814452 -0.000009110368 -382.408769973670 -0.000005159217 -382.408770008916 -0.000000035247 -382.408770008898 0.000000000018 -382.408770009122 -0.000000000224 -382.408770009119 0.000000000004 -382.408770009 9 3.810411761767e+02 -1.311941682307e+03 3.448612350496e+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. PT376.800S Sat Apr 22 06:02:47 2023 -19.12281 -19.12280 -19.12246 -19.12241 -19.12216 -1.02227 -1.01313 -1.01281 -0.99759 -0.99743 -0.53389 -0.53174 -0.52962 -0.52708 -0.52678 -0.42585 -0.42295 -0.39739 -0.39141 -0.37824 -0.32745 -0.32455 -0.32356 -0.32042 -0.31883 0.01025 0.04915 0.05070 0.08283 0.08880 0.11003 0.12605 0.12974 0.13475 0.14560 0.15688 0.16229 0.17040 0.18006 0.18355 0.19218 0.21095 0.22654 0.23401 0.23820 0.24176 0.25786 0.27045 0.28420 0.29008 0.29724 0.30797 0.35110 0.38070 0.40842 0.46311 0.48288 0.48374 0.50130 0.50791 0.53013 0.54960 0.56293 0.57593 0.57968 0.58788 0.61855 0.62788 0.64977 0.65974 0.68273 0.69593 0.71663 0.73276 0.77534 0.79629 0.81132 0.82270 0.83302 0.84138 0.84449 0.85399 0.86672 0.87576 0.89144 0.90329 0.92205 0.94276 0.95112 0.96637 0.98653 1.02502 1.02888 1.03208 1.03630 1.05706 1.06798 1.06859 1.08354 1.10153 1.11492 1.12816 1.13826 1.14153 1.15878 1.20967 1.21761 1.23511 1.24223 1.25755 1.27604 1.28389 1.29679 1.33536 1.34187 1.38714 1.39499 1.47985 1.49645 1.51149 1.52781 1.55238 1.56177 1.57482 1.58378 1.60809 1.61668 1.64867 1.66276 1.75494 1.80046 1.84156 1.84981 1.91999 1.94008 2.19235 2.20773 2.22530 2.23824 2.24667 2.65976 2.68292 2.69738 2.72474 2.75781 2.78007 2.80950 2.82469 2.83267 2.86896 3.06535 3.09759 3.09935 3.13577 3.13612 3.16049 3.16952 3.20251 3.24910 3.26687 3.28499 3.31501 3.32714 3.36276 3.38426 3.39915 3.42801 3.43675 3.45524 3.46173 3.49474 3.49644 3.55905 3.57604 3.60540 3.77170 3.79142 3.80798 3.84533 3.85650 4.00027 4.00300 4.02701 4.03130 4.03526 4.10610 4.12287 4.17257 4.21943 4.23697 4.28847 4.29691 4.32684 4.34008 4.35235 4.62586 4.62916 4.64538 4.65574 4.66197 4.81908 4.82593 4.84999 4.86256 4.86645 5.03750 5.05267 5.06308 5.08093 5.09011 5.13178 5.13819 5.14018 5.14502 5.16856 5.26335 5.27144 5.27772 5.28801 5.29277 5.35477 5.36069 5.36978 5.40661 5.41994 5.42819 5.43948 5.45189 5.45491 5.46079 5.57580 5.57716 5.58019 5.58119 5.58839 5.64440 5.67365 5.68290 5.69557 5.70407 5.77372 5.78722 5.79385 5.90239 5.91774 6.91174 6.91484 6.97575 6.98194 6.98533 6.99541 7.00984 7.04226 7.04996 7.09897 14.38437 14.38599 14.38807 14.39064 14.39347 14.39633 14.39761 14.40441 14.40602 14.40853 14.42626 14.43151 14.43751 14.45237 14.45828 14.65789 14.66086 14.66185 14.67008 14.67205 15.05901 15.06105 15.06273 15.06456 15.06756 50.00319 50.00378 50.00883 50.01027 50.01332 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 -0.801028 0.297541 0.502959 0.501033 -0.805172 0.296450 -0.798306 0.296823 0.508975 0.498270 -0.794938 0.294751 -0.794871 0.501786 0.295726 -0.00000 -1.7849 -0.3205 1.6031 2.4204 -36.6376 -29.5210 -29.3452 1.8811 -6.4060 -12.7769 -4.8030 2.3137 2.4894 1.8811 -6.4060 -12.7769 -19.7100 -0.0853 3.2576 -20.7670 -4.0324 13.9267 10.0563 0.3194 -1.9340 -3.4277 -601.6415 -455.4792 -47.2927 10.8522 -57.0288 16.7982 -74.7521 -7.5381 -23.5124 -194.7913 -74.2026 -101.9155 -23.1798 -1.5552 -3.4499 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.40877 RMSD=1.282e-09 Dipole=-0.4453612,0.840396,-0.0465431 Quadrupole=1.166331,-0.6839106,-0.4824203,-6.1824264,8.6840264,-3.1270541 PG=C01 [X(H10O5)] 0 0.125423571 0.5244714681 2.2106616732 0 0.8668023238 0.5284209679 2.8277949355 0 0.1019529314 -0.3858761935 1.8339124609 0 -0.3508996721 -1.8410526088 0.1953450207 0 -0.9356485811 -1.5068325971 -1.4307761045 0 -1.8828226308 -1.3240604238 -1.4013667393 0 0.4022499498 0.7822149402 -2.1136048627 0 -0.0823427869 1.3095641788 -2.7606720617 0 -0.5144159467 -0.6568153552 -1.6988466116 0 0.4616926028 1.3486971215 -1.3081970503 0 -0.0380669712 -1.9925303844 1.1177766751 0 0.8363349128 -2.3901307342 1.0228570576 0 0.6434689795 2.2808122179 0.177288172 0 0.4457022033 1.6648347828 0.9221602645 0 -0.038408928 2.9616034548 0.2249743921