Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF27 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8187,.9191,-1.6361;-.4185,1.3868,-.8615;-1.284,1.5927,-2.1417;2.9924,-.4709,.3489;.2862,-2.2619,1.0484;.1468,-2.0444,1.9746;-2.0124,-.9801,.1463;-1.7026,-.3772,-.5511;.9645,-1.6194,.752;-1.2208,-1.5057,.3839;2.0525,-.3538,.1794;1.9505,-.3581,-.8021;1.508,-.2564,-2.468;2.0659,.4423,-2.8239;.6426,.1772,-2.3094;-1.575,.7726,2.2022;-2.307,1.3951,2.2343;-1.8253,.1316,1.499;.3596,1.9026,.5805;1.0565,1.2235,.5636;-.297,1.5603,1.2238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071457/Gau-26301.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071457/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF27 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -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 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9893 0.9623 1.9076 1.7718 1.7178 0.9623 0.9616 0.9802 1.8123 0.9725 0.9794 1.7608 1.7645 0.9868 1.9045 1.7266 0.9623 0.9808 0.9614 0.9839 1.7919 0.9732 0.9809 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A26 A27 A28 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.0275 93.6359 99.3124 123.3988 119.4925 108.2853 104.0754 97.9439 101.0145 104.4321 97.2217 93.819 117.2431 106.0029 125.1762 104.8275 101.8928 98.6426 104.5406 95.5175 104.4997 104.5953 106.0569 94.4547 95.7537 98.1998 104.3108 162.9117 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 5 4 1 2 2 5 2 5 5 4 1 2 2 5 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.3489 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 169.9815 174.6424 176.0723 170.6644 169.3952 172.9784 174.7835 178.3515 172.459 177.8394 189.7438 182.4775 187.5914 185.9688 172.9844 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 11 -74.5651 19.4608 175.6781 -90.296 25.1143 119.1403 33.7735 -70.5598 147.1868 42.8534 -61.6307 -165.964 -151.4161 103.8387 82.4193 -22.326 -25.8644 -130.6096 126.5934 29.8163 21.3287 -75.4484 81.9568 -160.1449 -58.4535 -177.908 -60.0097 41.6817 80.0079 -26.6628 -175.3165 78.0127 -54.842 -160.5216 178.5487 72.8691 75.5051 -30.1745 163.8475 -60.0356 47.2142 -81.7314 -178.352 23.9761 -72.6445 -18.6609 81.3387 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|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|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 245 A 238 A 364 245 392.9976402370 21 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= 238 RedAO= T EigKep= 2.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 50 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00042 0.00155 0.00269 0.00335 0.00376 0.00509 0.00632 0.00734 0.00833 0.01078 0.01155 0.01240 0.01266 0.01431 0.01640 0.02519 0.02856 0.03434 0.04033 0.04398 0.04547 0.04762 0.04846 0.05171 0.05356 0.05576 0.05697 0.06022 0.06302 0.06336 0.06553 0.06736 0.06924 0.07151 0.07235 0.07518 0.08223 0.08360 0.09005 0.09720 0.10260 0.13930 0.42780 0.46416 0.47501 0.48049 0.48524 0.48865 0.49342 0.51622 0.52118 0.54921 0.55003 0.55047 0.55189 0.59220 -1.84945906e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.86649 1.82383 3.55407 3.39143 3.35599 1.82389 1.82388 1.85622 3.43729 1.84595 1.85520 3.38206 3.39101 1.86348 3.50732 3.35242 1.82385 1.85668 1.82352 1.86220 3.46679 1.84822 1.85284 1.85554 1.63930 1.74660 2.14221 2.09604 1.87632 1.83356 1.86936 1.76473 1.82458 1.71318 1.70041 2.06287 1.85388 2.15947 1.80557 1.77635 1.75371 1.92593 1.67635 1.83569 1.83672 1.94317 1.63272 1.66468 1.71828 1.83252 2.90135 2.90601 2.97964 2.99903 3.08157 2.95744 2.92303 3.01113 3.03912 3.11177 3.00314 3.17884 3.22686 3.24228 3.24945 3.26893 3.00031 -1.32534 0.38374 3.03653 -1.53758 0.42938 2.13845 0.55392 -1.37954 2.56603 0.63257 -1.11831 -3.05177 -2.71041 1.73527 1.38313 -0.45437 -0.49114 -2.32864 2.43508 0.69998 0.53404 -1.20106 1.13681 -3.10922 -1.31145 3.06761 -1.17843 0.61934 1.42915 -0.52348 -3.01712 1.31344 -0.83517 -2.71062 -3.04532 1.36241 1.44272 -0.43273 2.60646 -1.30285 0.55197 -1.38144 -3.05902 0.47758 -1.20001 -0.05890 1.69088 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00037 0.00015 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00003 0.00006 0.00001 0.00001 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00015 -0.00045 -0.00011 -0.00051 0.00087 0.00000 0.00044 0.00005 -0.00003 -0.00009 0.00024 -0.00003 -0.00002 -0.00038 0.00016 0.00076 -0.00053 -0.00028 -0.00000 -0.00003 -0.00000 0.00019 0.00012 0.00002 -0.00021 -0.00005 0.00008 -0.00005 -0.00015 -0.00003 -0.00012 -0.00013 0.00018 0.00014 -0.00021 -0.00030 0.00004 -0.00022 -0.00027 -0.00023 0.00010 -0.00010 0.00002 -0.00065 -0.00043 -0.00072 -0.00050 -0.00104 -0.00083 0.00121 0.00152 0.00059 0.00090 0.00103 0.00134 0.00013 0.00019 0.00009 0.00015 -0.00082 -0.00076 0.00096 0.00098 0.00080 0.00082 -0.00132 -0.00118 -0.00152 -0.00083 -0.00070 -0.00104 0.00045 0.00016 0.00045 0.00016 -0.00068 -0.00055 -0.00082 -0.00070 -0.00152 -0.00140 0.00172 0.00220 0.00241 -0.00019 -0.00015 -0.00013 -0.00009 -0.00128 -0.00149 -0.00000 -0.00000 0.00008 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00006 0.00007 0.00000 -0.00009 -0.00005 0.00000 0.00000 -0.00000 -0.00001 0.00011 0.00000 -0.00001 0.00001 -0.00010 0.00006 0.00016 0.00004 -0.00019 0.00000 -0.00003 0.00005 -0.00001 0.00004 -0.00015 0.00009 0.00002 -0.00001 -0.00011 -0.00011 0.00010 -0.00012 0.00001 -0.00002 0.00000 -0.00008 -0.00001 0.00005 0.00009 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00007 0.00014 -0.00004 0.00001 -0.00003 0.00012 0.00009 0.00010 0.00002 -0.00000 0.00005 -0.00000 0.00004 -0.00009 0.00003 -0.00010 0.00006 -0.00007 -0.00027 -0.00015 -0.00022 -0.00010 -0.00016 -0.00005 0.00029 0.00027 0.00014 0.00013 0.00034 0.00033 -0.00010 -0.00009 -0.00011 -0.00010 0.00007 0.00004 0.00009 0.00007 0.00004 0.00009 0.00002 0.00012 -0.00000 0.00010 0.00004 0.00009 -0.00001 0.00003 0.00010 0.00015 0.00035 0.00036 0.00024 -0.00013 -0.00021 -0.00014 -0.00022 -0.00043 -0.00032 0.00000 0.00000 -0.00029 0.00013 0.00005 0.00000 -0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00003 0.00014 0.00002 -0.00008 -0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00001 -0.00001 -0.00000 0.00005 -0.00040 0.00005 -0.00047 0.00068 0.00001 0.00041 0.00010 -0.00004 -0.00006 0.00009 0.00006 0.00000 -0.00038 0.00005 0.00065 -0.00043 -0.00040 0.00001 -0.00005 0.00000 0.00012 0.00010 0.00007 -0.00012 -0.00005 0.00008 -0.00003 -0.00013 -0.00003 -0.00013 -0.00019 0.00032 0.00009 -0.00020 -0.00033 0.00015 -0.00012 -0.00017 -0.00021 0.00010 -0.00005 0.00002 -0.00061 -0.00053 -0.00068 -0.00060 -0.00098 -0.00089 0.00094 0.00136 0.00038 0.00080 0.00087 0.00130 0.00042 0.00047 0.00023 0.00028 -0.00048 -0.00043 0.00086 0.00089 0.00069 0.00072 -0.00125 -0.00114 -0.00143 -0.00076 -0.00066 -0.00094 0.00047 0.00028 0.00044 0.00025 -0.00063 -0.00047 -0.00083 -0.00067 -0.00142 -0.00125 0.00208 0.00256 0.00266 -0.00032 -0.00035 -0.00028 -0.00030 -0.00171 -0.00182 1.86649 1.82383 3.55378 3.39156 3.35604 1.82389 1.82388 1.85621 3.43733 1.84596 1.85519 3.38209 3.39115 1.86349 3.50725 3.35224 1.82385 1.85668 1.82352 1.86219 3.46692 1.84823 1.85283 1.85553 1.63935 1.74620 2.14226 2.09557 1.87700 1.83356 1.86976 1.76482 1.82454 1.71312 1.70050 2.06294 1.85388 2.15909 1.80562 1.77700 1.75328 1.92553 1.67636 1.83565 1.83673 1.94328 1.63283 1.66475 1.71817 1.83247 2.90143 2.90598 2.97951 2.99900 3.08145 2.95725 2.92335 3.01123 3.03892 3.11144 3.00330 3.17872 3.22668 3.24208 3.24955 3.26888 3.00033 -1.32595 0.38321 3.03584 -1.53819 0.42840 2.13756 0.55486 -1.37817 2.56640 0.63337 -1.11744 -3.05047 -2.70999 1.73574 1.38336 -0.45409 -0.49162 -2.32907 2.43594 0.70087 0.53473 -1.20034 1.13557 -3.11036 -1.31288 3.06685 -1.17908 0.61840 1.42962 -0.52320 -3.01667 1.31369 -0.83580 -2.71108 -3.04616 1.36174 1.44130 -0.43398 2.60854 -1.30030 0.55463 -1.38176 -3.05937 0.47730 -1.20031 -0.06061 1.68906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.002975 0.000697 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.253024e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9877 0.9651 1.8807 1.7947 1.7759 0.9652 0.9652 0.9823 1.8189 0.9768 0.9817 1.7897 1.7944 0.9861 1.856 1.774 0.9651 0.9825 0.965 0.9854 1.8345 0.978 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.3144 93.9248 100.0728 122.7395 120.0945 107.5053 105.0552 107.1062 101.1114 104.5407 98.158 97.4261 118.1939 106.2197 123.7284 103.4516 101.7774 100.4802 110.3476 96.0479 105.1774 105.2366 111.3352 93.5481 95.3789 98.4503 104.9956 166.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 5 4 1 2 2 5 2 5 5 4 1 2 2 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7208 171.8317 176.5612 169.4489 167.4773 172.5253 174.1288 178.2913 172.0675 182.1343 184.8853 185.7692 186.1798 187.2957 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 -75.9362 21.9865 173.9802 -88.0971 24.6017 122.5243 31.7371 -79.0416 147.0225 36.2438 -64.0746 -174.8533 -155.2951 99.4238 79.2477 -26.0335 -28.1401 -133.4212 139.52 40.106 30.5982 -68.8158 65.1347 -178.1452 -75.1407 175.761 -67.5189 35.4856 81.8841 -29.9933 -172.8681 75.2545 -47.8516 -155.3069 -174.4843 78.0605 82.6618 -24.7935 149.3392 -74.648 31.6256 -79.1506 -175.269 27.363 -68.7553 -3.3747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0186879776 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8187,.9191,-1.6361;-.4185,1.3868,-.8615;-1.284,1.5927,-2.1417;2.9924,-.4709,.349;.2862,-2.2619,1.0484;.1468,-2.0444,1.9746;-2.0124,-.9801,.1463;-1.7026,-.3772,-.5511;.9645,-1.6194,.7521;-1.2208,-1.5057,.3839;2.0525,-.3538,.1794;1.9505,-.3581,-.8021;1.508,-.2564,-2.468;2.0659,.4423,-2.8239;.6426,.1772,-2.3094;-1.575,.7726,2.2022;-2.307,1.3951,2.2343;-1.8253,.1315,1.4989;.3596,1.9026,.5805;1.0565,1.2235,.5636;-.297,1.5603,1.2238; 0.000000 0.989323 0.000000 0.962272 1.558980 0.000000 4.516293 4.068228 5.361897 0.000000 4.306513 4.178205 5.244101 3.319709 0.000000 4.769852 4.487328 5.676254 3.635407 0.961622 0.000000 2.865077 3.026257 3.519194 5.034699 2.782150 3.022825 0.000000 1.907602 2.203876 2.566283 4.781464 3.172705 3.546717 0.972514 0.000000 3.914948 3.681471 4.873124 2.365110 0.980211 1.531015 3.104440 3.217913 0.000000 3.181448 3.249802 3.997844 4.338583 1.812337 2.165871 0.979430 1.542679 2.219053 0.000000 3.627628 3.196664 4.506509 0.962257 2.741529 3.116526 4.112961 3.825590 1.764468 3.476102 0.000000 3.161509 2.942829 4.007800 1.556686 3.133466 3.715787 4.121966 3.661789 2.231209 3.575009 0.986800 0.000000 2.736302 2.998651 3.364691 3.191304 4.228446 4.978609 4.444245 3.741284 3.538599 4.140095 2.704512 1.726607 0.000000 3.155761 3.303745 3.607033 3.429154 5.047190 5.735134 5.241849 4.476438 4.272059 4.988634 3.106983 2.177476 0.962266 0.000000 1.771784 2.164547 2.396643 3.606679 4.165417 4.851157 3.797177 2.983123 3.564194 3.682125 2.909206 2.066120 0.980827 1.536422 0.000000 3.914778 3.331809 4.430174 5.083474 3.742142 3.309314 2.736760 2.986474 3.778005 2.936378 4.303340 4.767927 5.689790 6.214957 5.062230 0.000000 4.173848 3.626349 4.498282 5.926185 4.637312 4.232984 3.176142 3.356295 4.688969 3.608087 5.126958 5.515363 6.276329 6.753814 5.552290 0.961418 0.000000 3.385543 3.021036 3.960096 4.989580 3.223397 2.974905 1.760797 2.115826 3.377382 2.071092 4.124810 4.448749 5.195959 5.824472 4.538289 0.983938 1.539224 0.000000 2.696040 1.717810 3.194956 3.552329 4.191398 4.191386 3.758283 3.275811 3.577672 3.762049 2.849214 3.090873 3.908072 4.078404 3.377629 2.765746 3.178532 2.958729 0.000000 2.906463 2.057494 3.596270 2.581631 3.602286 3.673885 3.801033 3.379012 2.850566 3.559065 1.904549 2.272866 3.403561 3.619945 3.085451 3.132537 3.759436 3.220561 0.973243 0.000000 2.976980 2.096112 3.507446 3.963788 3.870496 3.708724 3.249223 2.980020 3.453192 3.310543 3.205419 3.582765 4.493093 4.818399 3.908906 1.791899 2.255711 2.110194 0.980901 1.543150 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.6327,-1.7356,-.8773;-.3288,-1.6546,.0607;-.6746,-2.6789,-1.0625;-1.795,1.7325,1.7719;.5258,2.3956,-.5072;1.3034,2.5253,.0435;1.4511,.0543,-1.6914;.7402,-.5937,-1.5483;-.1411,2.0218,.1062;1.0774,.9012,-1.3716;-1.2779,1.1898,1.1686;-1.9279,.7649,.5598;-2.846,-.155,-.5769;-3.4736,-.6472,-.0387;-2.1334,-.7994,-.7743;2.692,-.405,.7043;3.2246,-1.2015,.6251;2.3353,-.2542,-.2002;.2081,-1.1976,1.6271;-.2904,-.3625,1.6614;1.12,-.926,1.3887; 1.3591632 0.9795759 0.8718215 -19.12804 -19.12727 -19.12555 -19.12161 -19.12151 -19.11528 -19.11420 -1.03058 -1.01988 -1.01805 -1.01045 -1.00821 -0.99836 -0.99284 -0.54739 -0.53751 -0.53209 -0.52954 -0.52850 -0.52322 -0.52052 -0.43469 -0.42487 -0.41173 -0.39964 -0.39582 -0.39374 -0.37547 -0.33035 -0.32777 -0.32334 -0.32237 -0.32207 -0.31786 -0.31393 0.00805 0.04429 0.05065 0.06613 0.08195 0.09257 0.10708 0.11139 0.11896 0.13549 0.14405 0.15168 0.15638 0.15747 0.16250 0.17041 0.18465 0.18735 0.19846 0.20293 0.20850 0.22283 0.22893 0.23964 0.24473 0.25140 0.26422 0.26602 0.26990 0.27416 0.27977 0.28308 0.28605 0.29328 0.33049 0.35781 0.38638 0.38851 0.44185 0.45858 0.47059 0.49476 0.50672 0.52464 0.52765 0.55187 0.55326 0.55594 0.56843 0.57458 0.59945 0.60469 0.63025 0.64712 0.66427 0.68627 0.91607 0.94079 0.94346 0.96326 0.97458 0.99201 1.00397 1.02098 1.02585 1.03859 1.04559 1.05448 1.06917 1.07841 1.08388 1.09227 1.10291 1.10904 1.11437 1.12278 1.16679 1.21143 1.23244 1.23796 1.26780 1.27742 1.30325 1.31502 1.31561 1.33529 1.35389 1.36642 1.37309 1.40787 1.41540 1.43674 1.45046 1.45564 1.47683 1.48783 1.52430 1.54079 1.55844 1.58737 1.59837 1.62213 1.64909 1.65907 1.69102 1.71227 1.71990 1.75470 1.77334 1.78964 1.81404 1.83911 2.01962 2.03432 2.03819 2.04720 2.06062 2.24315 2.25352 2.29628 2.31456 2.32024 2.35910 2.39043 2.42689 2.48620 2.56400 2.56871 2.62090 2.62622 2.64482 2.69775 2.71513 2.72802 2.73706 2.75325 2.76113 2.79183 2.81647 2.83117 3.06634 3.07090 3.08843 3.09011 3.11337 3.11802 3.12543 3.13831 3.14166 3.16278 3.17245 3.18648 3.19796 3.22190 3.28740 3.30806 3.31849 3.32788 3.33792 3.34873 3.37811 3.69400 3.69942 3.71483 3.72416 3.73126 3.74580 3.76678 3.90455 3.90775 3.92299 3.93565 3.94235 3.94906 3.95914 4.99869 5.01466 5.01671 5.04155 5.04918 5.06667 5.07176 5.35187 5.39066 5.39498 5.43291 5.45025 5.49347 5.49841 5.65005 5.66481 5.67585 5.68337 5.69558 5.72731 5.73628 49.87784 49.88239 49.90570 49.91051 49.93408 49.93943 49.98082 1-A. -3.2154 -3.1820 3.3731 5.6428 -40.4816 -40.3933 -59.4480 -0.6309 -4.8479 12.8420 6.2927 6.3810 -12.6737 -0.6309 -4.8479 12.8420 -24.0743 -36.6783 12.5602 -0.0179 -22.4970 29.4733 -18.9156 9.2920 4.2152 -10.1457 -750.0185 -505.4244 -455.7110 -21.4723 -68.0989 12.0860 92.4292 1.5062 48.2661 -159.8543 -241.3208 -155.5288 7.6855 1.0269 -15.1882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.6471,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; 0.000000 0.987705 0.000000 0.965130 1.562881 0.000000 4.548027 4.094966 5.403720 0.000000 4.307154 4.227443 5.245110 3.368976 0.000000 4.976267 4.764824 5.895808 3.704374 0.965158 0.000000 2.843370 3.009484 3.490085 5.038863 2.797508 3.202927 0.000000 1.880735 2.183351 2.536136 4.786478 3.176143 3.739477 0.976833 0.000000 3.954721 3.746902 4.916826 2.405846 0.982268 1.545602 3.118402 3.237857 0.000000 3.175544 3.254694 3.986945 4.354222 1.818938 2.296267 0.981729 1.549043 2.227562 0.000000 3.658827 3.232376 4.548329 0.965159 2.769873 3.219345 4.107872 3.823919 1.794447 3.477926 0.000000 3.210268 2.991349 4.067350 1.560652 3.114431 3.778269 4.131747 3.673769 2.239579 3.586435 0.986109 0.000000 2.758365 3.037503 3.402964 3.259146 4.125981 4.984080 4.404271 3.701285 3.516030 4.099629 2.746303 1.774023 0.000000 3.228712 3.432982 3.690394 3.587733 5.015233 5.836087 5.253022 4.484350 4.326581 5.002778 3.247811 2.295507 0.965138 0.000000 1.794669 2.194641 2.426798 3.658277 4.115947 4.947376 3.784210 2.964546 3.580888 3.674893 2.949789 2.116547 0.982510 1.547043 0.000000 3.953253 3.382347 4.447139 5.181584 3.985202 3.820282 2.764929 3.029313 3.954400 3.014299 4.413046 4.883208 5.782340 6.416109 5.151451 0.000000 4.251067 3.721121 4.554011 6.043787 4.872788 4.733353 3.228117 3.431333 4.871052 3.698210 5.258819 5.657216 6.398371 6.987221 5.672491 0.964965 0.000000 3.409375 3.052788 3.961296 5.068887 3.423604 3.418770 1.789706 2.157177 3.523013 2.149655 4.209712 4.544383 5.258752 5.976189 4.606507 0.985431 1.549851 0.000000 2.745755 1.775915 3.272524 3.491108 4.247222 4.483826 3.735408 3.271177 3.603676 3.743609 2.815575 3.085804 3.962878 4.276024 3.430282 2.805531 3.289712 2.975844 0.000000 2.935465 2.106196 3.655045 2.523005 3.604262 3.878746 3.731281 3.330113 2.832726 3.489721 1.855996 2.254540 3.449473 3.822432 3.126364 3.180373 3.863645 3.228244 0.978034 0.000000 3.026445 2.151040 3.564577 3.956552 4.000400 4.093103 3.253517 3.002934 3.538355 3.331786 3.224891 3.623698 4.562157 5.015314 3.977346 1.834544 2.363227 2.135507 0.980480 1.553749 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.7494,-.9444;-.1899,-1.7071,-.009;-.4645,-2.6787,-1.202;-1.8538,1.463,1.9787;.2047,2.4745,-.489;.9071,2.9298,-.0084;1.396,.2366,-1.6716;.7326,-.4708,-1.5542;-.3324,2.0311,.2037;.963,1.0422,-1.3149;-1.3297,1.0196,1.3003;-1.9749,.5888,.6915;-2.8321,-.3175,-.5698;-3.516,-.8739,-.1771;-2.0919,-.9288,-.7791;2.8241,-.3122,.6314;3.4385,-1.0402,.4775;2.4133,-.1301,-.2456;.3543,-1.2157,1.6085;-.189,-.4033,1.6451;1.2544,-.9084,1.3705; 1.3293891 0.9599441 0.8558117 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 2.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.26503898e+00 -1.25188827e+00 1.32708462e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.000359131 -0.002691805 0.000254402 0.000133600 0.000717779 0.000385637 -0.001551340 0.001642497 -0.001807815 0.002752229 -0.000334136 0.000880643 -0.001507906 -0.002560746 -0.002051034 -0.000687539 -0.000165497 0.004184957 -0.002628778 -0.000950670 0.000793921 0.000871123 0.002120014 -0.003031697 0.002173519 0.002058147 -0.001020928 0.001796936 -0.001506904 0.000181080 -0.001772574 0.001075040 0.001342271 0.000049680 0.000053343 -0.000837441 0.000450534 -0.002818780 -0.000490444 0.002292607 0.001814479 -0.001983296 -0.002733055 0.001106375 0.000345201 0.002201873 -0.000391953 0.001409387 -0.002883326 0.002746295 0.001178006 -0.000667708 -0.001596638 -0.000979824 0.000461602 0.002301455 -0.000143925 0.002550072 -0.002538432 -0.000198842 -0.000942419 -0.000079864 0.001589742 0.004184957 0.001695216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360843296818 -535.360843926081 -0.000000629263 -535.360843929193 -0.000000003111 -535.360843932248 -0.000000003055 -535.360843932549 -0.000000000301 -535.360843932545 0.000000000004 -535.360843933 6 5.335122976626e+02 -2.044779429234e+03 5.864997995360e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11985.900S Mon Apr 24 17:42:01 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.734801 0.385135 0.336786 0.347165 -0.702031 0.301953 -0.772589 0.376424 0.406634 0.391028 -0.766335 0.427590 -0.733504 0.316263 0.415761 -0.748481 0.318234 0.411403 -0.732657 0.351376 0.404646 -0.00000 -19.13076 -19.13010 -19.12560 -19.12306 -19.12149 -19.11422 -19.11305 -1.02881 -1.01910 -1.01546 -1.00951 -1.00678 -0.99695 -0.99149 -0.54848 -0.53878 -0.53069 -0.53025 -0.52754 -0.52284 -0.51954 -0.43254 -0.42459 -0.40980 -0.39740 -0.39439 -0.39138 -0.37390 -0.33150 -0.32932 -0.32351 -0.32261 -0.32205 -0.31654 -0.31343 0.00763 0.04477 0.04862 0.06405 0.07971 0.09323 0.10763 0.11259 0.11714 0.13484 0.14177 0.15188 0.15380 0.15614 0.16052 0.16826 0.18076 0.18528 0.19771 0.20221 0.20740 0.22094 0.22583 0.23586 0.23800 0.25292 0.25993 0.26470 0.26573 0.27401 0.27671 0.28051 0.28532 0.29751 0.33344 0.34522 0.37109 0.38622 0.41992 0.45675 0.46723 0.49350 0.50714 0.51760 0.52417 0.54348 0.55636 0.56091 0.56838 0.57538 0.59248 0.59995 0.62644 0.64168 0.65924 0.67458 0.91611 0.94146 0.95588 0.97109 0.98443 0.99814 1.00846 1.02291 1.02807 1.03963 1.04731 1.05269 1.06665 1.07765 1.08213 1.08736 1.09565 1.10426 1.11292 1.12237 1.15500 1.21269 1.23560 1.24495 1.26286 1.27505 1.28849 1.30540 1.30853 1.33075 1.35530 1.35910 1.36619 1.39188 1.40023 1.43186 1.43445 1.44140 1.46785 1.47441 1.51408 1.53603 1.56221 1.58736 1.59741 1.62203 1.63401 1.65770 1.68024 1.70664 1.71205 1.76361 1.77037 1.78307 1.82198 1.84275 2.01829 2.03196 2.03242 2.04226 2.04960 2.23972 2.25096 2.28132 2.30584 2.31257 2.34212 2.36479 2.39818 2.44788 2.55848 2.56631 2.57870 2.59792 2.60245 2.68138 2.70470 2.71463 2.72789 2.74351 2.76092 2.77022 2.80940 2.81530 3.06470 3.07065 3.08198 3.08532 3.10461 3.11175 3.12335 3.13510 3.13875 3.14677 3.16473 3.16543 3.19336 3.20803 3.28173 3.30400 3.31598 3.31976 3.32975 3.34366 3.37314 3.69695 3.70092 3.71184 3.71795 3.72913 3.73317 3.75679 3.89671 3.90201 3.91517 3.92989 3.93671 3.93905 3.94975 4.99525 5.00808 5.01347 5.03489 5.03962 5.06309 5.06868 5.33327 5.37935 5.38725 5.42050 5.44678 5.47741 5.49209 5.64112 5.65611 5.66376 5.67592 5.68250 5.72388 5.73140 49.87063 49.87298 49.89724 49.90551 49.92538 49.93339 49.96658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.722010 0.377138 0.339272 0.345025 -0.709483 0.307642 -0.781056 0.375417 0.393412 0.405239 -0.737324 0.412605 -0.734626 0.321428 0.408391 -0.742477 0.320905 0.405045 -0.747257 0.366405 0.396308 -0.00000 -1.22980117e+00 -1.16041420e+00 1.17472341e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1258 -2.9495 2.9858 5.2331 -39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336 5.6084 7.5676 -13.1760 1.0373 -6.4567 14.5336 -25.6380 -22.2680 14.6982 5.5384 -29.9664 24.1363 -21.4994 7.5296 0.1413 -9.1636 -710.7046 -461.3106 -453.9663 -24.8611 -66.0642 45.0095 96.1510 -10.2335 58.3131 -170.8226 -239.2607 -158.0734 12.1667 -6.3432 -16.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608439 5.381E-9 5.667E-6 6.931624,-8.9124745,1.9808505,-7.2359161,-0.2710947,-9.734598 C01 [X(H14O7)] 1.2420103 1.475565 -0.7204619 -0.000002192 0.000001182 -0.000009720 -0.000006459 -0.000004532 -0.000002432 0.000002890 -0.000003548 -0.000005421 -0.000000227 0.000004953 0.000001813 -0.000001027 0.000004377 0.000009803 0.000000912 0.000001727 0.000006071 -0.000005911 0.000002167 0.000005207 0.000003222 -0.000002125 0.000006360 -0.000006055 0.000000941 -0.000002018 0.000005895 0.000002034 0.000006692 0.000002016 -0.000002554 -0.000000455 -0.000002465 -0.000008858 -0.000002322 -0.000001480 -0.000011474 -0.000003182 -0.000001418 -0.000007502 -0.000001694 -0.000007406 -0.000005996 0.000003460 0.000003417 0.000005188 0.000001300 0.000002592 0.000008917 -0.000001099 0.000002511 0.000003675 0.000000504 -0.000007250 -0.000007789 0.000005414 0.000012192 0.000013317 -0.000016419 0.000006242 0.000005900 -0.000001862 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.647,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF27 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.6471,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; Optimization 7H2O-solo/ CONF27 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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/7H2O/7H2O-solo/water/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9877 0.9651 1.8807 1.7947 1.7759 0.9652 0.9652 0.9823 1.8189 0.9768 0.9817 1.7897 1.7944 0.9861 1.856 1.774 0.9651 0.9825 0.965 0.9854 1.8345 0.978 0.9805 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|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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.3144 93.9248 100.0728 122.7395 120.0945 107.5053 105.0552 107.1062 101.1114 104.5407 98.158 97.4261 118.1939 106.2197 123.7284 103.4516 101.7774 100.4802 110.3476 96.0479 105.1774 105.2366 111.3352 93.5481 95.3789 98.4503 104.9956 166.235 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|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 16 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 21 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 19 5 4 1 2 2 5 2 5 5 4 1 2 2 5 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.5021 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 170.7208 171.8317 176.5612 169.4489 167.4773 172.5253 174.1288 178.2913 172.0675 182.1343 184.8853 185.7692 186.1798 187.2957 171.9053 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 11 -75.9362 21.9865 173.9802 -88.0971 24.6017 122.5243 31.7371 -79.0416 147.0225 36.2438 -64.0746 -174.8533 -155.2951 99.4238 79.2477 -26.0335 -28.1401 -133.4212 139.52 40.106 30.5982 -68.8158 65.1347 -178.1452 -75.1407 175.761 -67.5189 35.4856 81.8841 -29.9933 -172.8681 75.2545 -47.8516 -155.3069 -174.4843 78.0605 82.6618 -24.7935 149.3392 -74.648 31.6256 -79.1506 -175.269 27.363 -68.7553 -3.3747 96.8801 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|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|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. 0.00010 0.00030 0.00048 0.00116 0.00144 0.00177 0.00196 0.00251 0.00296 0.00320 0.00436 0.00481 0.00532 0.00598 0.00709 0.00768 0.00832 0.00883 0.00962 0.00988 0.01063 0.01132 0.01163 0.01211 0.01237 0.01315 0.01413 0.01434 0.01524 0.01610 0.01641 0.01700 0.01766 0.01912 0.02072 0.02114 0.03713 0.04216 0.04904 0.05224 0.05514 0.06130 0.06401 0.38592 0.42172 0.43114 0.43760 0.43847 0.44325 0.44897 0.46758 0.47123 0.52612 0.52650 0.52670 0.52679 0.52708 Angle between quadratic step and forces= 74.91 degrees. 1 2 3 0.00258497 0.00000820 0.00000000 0.00000703 0.00000208 0.00000208 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.86649 1.82383 3.55407 3.39143 3.35599 1.82389 1.82388 1.85622 3.43729 1.84595 1.85520 3.38206 3.39101 1.86348 3.50732 3.35242 1.82385 1.85668 1.82352 1.86220 3.46679 1.84822 1.85284 1.85554 1.63930 1.74660 2.14221 2.09604 1.87632 1.83356 1.86936 1.76473 1.82458 1.71318 1.70041 2.06287 1.85388 2.15947 1.80557 1.77635 1.75371 1.92593 1.67635 1.83569 1.83672 1.94317 1.63272 1.66468 1.71828 1.83252 2.90135 2.90601 2.97964 2.99903 3.08157 2.95744 2.92303 3.01113 3.03912 3.11177 3.00314 3.17884 3.22686 3.24228 3.24945 3.26893 3.00031 -1.32534 0.38374 3.03653 -1.53758 0.42938 2.13845 0.55392 -1.37954 2.56603 0.63257 -1.11831 -3.05177 -2.71041 1.73527 1.38313 -0.45437 -0.49114 -2.32864 2.43508 0.69998 0.53404 -1.20106 1.13681 -3.10922 -1.31145 3.06761 -1.17843 0.61934 1.42915 -0.52348 -3.01712 1.31344 -0.83517 -2.71062 -3.04532 1.36241 1.44272 -0.43273 2.60646 -1.30285 0.55197 -1.38144 -3.05902 0.47758 -1.20001 -0.05890 1.69088 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00023 -0.00012 0.00018 0.00000 -0.00002 -0.00006 -0.00041 -0.00002 0.00002 -0.00037 0.00077 0.00002 -0.00003 -0.00008 0.00000 0.00003 0.00000 0.00003 0.00008 0.00002 -0.00000 0.00005 -0.00004 0.00001 0.00176 -0.00068 -0.00114 0.00017 0.00142 -0.00001 -0.00000 0.00039 0.00078 0.00073 0.00004 -0.00184 -0.00217 0.00347 -0.00090 -0.00014 0.00020 -0.00000 -0.00001 -0.00017 -0.00002 -0.00007 0.00037 -0.00023 0.00086 -0.00030 -0.00022 -0.00150 -0.00004 -0.00053 0.00077 0.00030 -0.00082 -0.00053 0.00031 0.00109 -0.00052 0.00027 0.00010 -0.00058 0.00031 -0.00278 -0.00190 -0.00334 -0.00246 -0.00284 -0.00196 -0.00002 -0.00007 -0.00024 -0.00030 0.00012 0.00007 0.00286 0.00310 0.00069 0.00093 0.00182 0.00206 0.00568 0.00500 0.00505 0.00437 -0.00419 -0.00566 -0.00643 -0.00251 -0.00398 -0.00474 0.00133 0.00143 0.00151 0.00161 0.00174 0.00175 0.00208 0.00209 -0.00099 -0.00098 0.01002 0.01342 0.01177 -0.00077 -0.00075 -0.00083 -0.00080 -0.01112 -0.01079 -0.00002 -0.00000 0.00023 -0.00012 0.00018 0.00000 -0.00002 -0.00006 -0.00041 -0.00002 0.00002 -0.00037 0.00077 0.00002 -0.00004 -0.00008 0.00000 0.00003 0.00000 0.00003 0.00008 0.00002 -0.00000 0.00005 -0.00004 0.00001 0.00176 -0.00068 -0.00114 0.00017 0.00142 -0.00002 -0.00001 0.00039 0.00078 0.00073 0.00004 -0.00184 -0.00217 0.00347 -0.00090 -0.00014 0.00020 -0.00000 -0.00001 -0.00017 -0.00002 -0.00007 0.00037 -0.00024 0.00085 -0.00030 -0.00022 -0.00151 -0.00005 -0.00053 0.00077 0.00030 -0.00082 -0.00053 0.00031 0.00109 -0.00052 0.00027 0.00010 -0.00058 0.00031 -0.00278 -0.00190 -0.00334 -0.00246 -0.00284 -0.00196 -0.00002 -0.00008 -0.00024 -0.00030 0.00012 0.00007 0.00285 0.00310 0.00068 0.00093 0.00181 0.00206 0.00568 0.00500 0.00505 0.00437 -0.00419 -0.00566 -0.00643 -0.00251 -0.00397 -0.00475 0.00133 0.00143 0.00151 0.00161 0.00174 0.00175 0.00208 0.00209 -0.00098 -0.00098 0.01003 0.01342 0.01177 -0.00077 -0.00074 -0.00083 -0.00080 -0.01112 -0.01079 1.86648 1.82383 3.55430 3.39131 3.35617 1.82389 1.82386 1.85616 3.43689 1.84593 1.85522 3.38169 3.39179 1.86349 3.50729 3.35234 1.82385 1.85670 1.82352 1.86222 3.46687 1.84824 1.85283 1.85559 1.63926 1.74661 2.14397 2.09536 1.87518 1.83373 1.87078 1.76471 1.82457 1.71357 1.70118 2.06360 1.85392 2.15763 1.80340 1.77982 1.75281 1.92579 1.67655 1.83569 1.83671 1.94300 1.63271 1.66461 1.71865 1.83228 2.90220 2.90571 2.97942 2.99752 3.08153 2.95691 2.92380 3.01144 3.03830 3.11124 3.00346 3.17994 3.22634 3.24256 3.24955 3.26835 3.00062 -1.32811 0.38183 3.03319 -1.54005 0.42654 2.13649 0.55389 -1.37961 2.56578 0.63228 -1.11819 -3.05170 -2.70756 1.73837 1.38382 -0.45344 -0.48932 -2.32658 2.44076 0.70498 0.53909 -1.19669 1.13262 -3.11488 -1.31789 3.06510 -1.18240 0.61459 1.43048 -0.52206 -3.01561 1.31505 -0.83342 -2.70886 -3.04324 1.36450 1.44174 -0.43370 2.61649 -1.28944 0.56374 -1.38221 -3.05976 0.47675 -1.20081 -0.07002 1.68009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.014289 0.002591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.108307e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 5 7 7 7 9 11 11 12 13 13 16 16 16 19 19 2 3 8 15 19 11 6 9 10 8 10 18 11 12 20 13 14 15 17 18 21 20 21 0.9877 0.9651 1.8807 1.7947 1.7759 0.9652 0.9652 0.9823 1.8189 0.9768 0.9817 1.7897 1.7944 0.9861 1.856 1.774 0.9651 0.9825 0.965 0.9854 1.8345 0.978 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 8 6 6 9 8 8 10 4 4 4 9 9 12 12 12 14 17 17 18 2 2 20 11 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 20 3 8 15 8 15 15 9 10 10 10 18 18 9 12 20 12 20 20 14 15 15 18 21 21 20 21 21 19 106.3144 93.9248 100.0728 122.7395 120.0945 107.5053 105.0552 107.1062 101.1114 104.5407 98.158 97.4261 118.1939 106.2197 123.7284 103.4516 101.7774 100.4802 110.3476 96.0479 105.1774 105.2366 111.3352 93.5481 95.3789 98.4503 104.9956 166.235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 5 11 1 7 16 1 1 5 5 11 1 7 2 8 9 10 12 15 18 21 2 8 9 10 12 15 18 19 7 11 7 13 13 16 19 19 7 11 7 13 13 16 5 4 1 2 2 5 2 5 5 4 1 2 2 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7208 171.8317 176.5612 169.4489 167.4773 172.5253 174.1288 178.2913 172.0675 182.1343 184.8853 185.7692 186.1798 187.2957 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 15 15 2 2 3 3 8 8 3 3 8 8 15 15 6 6 9 9 6 6 6 10 10 10 8 8 10 10 4 4 9 9 20 20 4 9 12 17 17 18 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 16 19 7 7 7 7 7 7 13 13 13 13 13 13 19 19 19 19 19 19 7 7 7 7 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 20 20 20 19 19 19 19 20 10 18 10 18 10 18 12 14 12 14 12 14 20 21 20 21 20 21 8 18 8 18 4 12 20 4 12 20 17 21 17 21 14 15 14 15 14 15 19 19 19 2 20 2 20 11 -75.9362 21.9865 173.9802 -88.0971 24.6017 122.5243 31.7371 -79.0416 147.0225 36.2438 -64.0746 -174.8533 -155.2951 99.4238 79.2477 -26.0335 -28.1401 -133.4212 139.52 40.106 30.5982 -68.8158 65.1347 -178.1452 -75.1407 175.761 -67.5189 35.4856 81.8841 -29.9933 -172.8681 75.2545 -47.8516 -155.3069 -174.4843 78.0605 82.6618 -24.7935 149.3392 -74.648 31.6256 -79.1506 -175.269 27.363 -68.7553 -3.3747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.4160233299 21 21 21 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) -0.0181441601 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987705 0.000000 0.965130 1.562881 0.000000 4.548027 4.094966 5.403720 0.000000 4.307154 4.227443 5.245110 3.368976 0.000000 4.976267 4.764824 5.895808 3.704374 0.965158 0.000000 2.843370 3.009484 3.490085 5.038863 2.797508 3.202927 0.000000 1.880735 2.183351 2.536136 4.786478 3.176143 3.739477 0.976833 0.000000 3.954721 3.746902 4.916826 2.405846 0.982268 1.545602 3.118402 3.237857 0.000000 3.175544 3.254694 3.986945 4.354222 1.818938 2.296267 0.981729 1.549043 2.227562 0.000000 3.658827 3.232376 4.548329 0.965159 2.769873 3.219345 4.107872 3.823919 1.794447 3.477926 0.000000 3.210268 2.991349 4.067350 1.560652 3.114431 3.778269 4.131747 3.673769 2.239579 3.586435 0.986109 0.000000 2.758365 3.037503 3.402964 3.259146 4.125981 4.984080 4.404271 3.701285 3.516030 4.099629 2.746303 1.774023 0.000000 3.228712 3.432982 3.690394 3.587733 5.015233 5.836087 5.253022 4.484350 4.326581 5.002778 3.247811 2.295507 0.965138 0.000000 1.794669 2.194641 2.426798 3.658277 4.115947 4.947376 3.784210 2.964546 3.580888 3.674893 2.949789 2.116547 0.982510 1.547043 0.000000 3.953253 3.382347 4.447139 5.181584 3.985202 3.820282 2.764929 3.029313 3.954400 3.014299 4.413046 4.883208 5.782340 6.416109 5.151451 0.000000 4.251067 3.721121 4.554011 6.043787 4.872788 4.733353 3.228117 3.431333 4.871052 3.698210 5.258819 5.657216 6.398371 6.987221 5.672491 0.964965 0.000000 3.409375 3.052788 3.961296 5.068887 3.423604 3.418770 1.789706 2.157177 3.523013 2.149655 4.209712 4.544383 5.258752 5.976189 4.606507 0.985431 1.549851 0.000000 2.745755 1.775915 3.272524 3.491108 4.247222 4.483826 3.735408 3.271177 3.603676 3.743609 2.815575 3.085804 3.962878 4.276024 3.430282 2.805531 3.289712 2.975844 0.000000 2.935465 2.106196 3.655045 2.523005 3.604262 3.878746 3.731281 3.330113 2.832726 3.489721 1.855996 2.254540 3.449473 3.822432 3.126364 3.180373 3.863645 3.228244 0.978034 0.000000 3.026445 2.151040 3.564577 3.956552 4.000400 4.093103 3.253517 3.002934 3.538355 3.331786 3.224891 3.623698 4.562157 5.015314 3.977346 1.834544 2.363227 2.135507 0.980480 1.553749 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.7494,-.9444;-.1899,-1.7071,-.009;-.4645,-2.6787,-1.202;-1.8538,1.463,1.9787;.2047,2.4745,-.489;.9071,2.9298,-.0084;1.396,.2366,-1.6716;.7326,-.4708,-1.5542;-.3324,2.0311,.2037;.963,1.0422,-1.3149;-1.3297,1.0196,1.3003;-1.9749,.5888,.6915;-2.8321,-.3175,-.5698;-3.516,-.8739,-.1771;-2.0919,-.9288,-.7791;2.8241,-.3122,.6314;3.4385,-1.0402,.4775;2.4133,-.1301,-.2456;.3543,-1.2157,1.6085;-.189,-.4033,1.6451;1.2544,-.9084,1.3705; 1.3293891 0.9599441 0.8558117 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= 238 RedAO= T EigKep= 2.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360843932552 -535.360843933 1 5.335122971586e+02 -2.044779427327e+03 5.864997981334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.99D+01 1.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.12D+00 1.57D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.22D-02 1.49D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.09D-05 5.07D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.17D-08 2.32D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.86D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.72D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.021 0.058 75.195 0.196 1.646 74.323 72.467 -0.020 70.407 -0.211 2.029 68.610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1766.100S Mon Apr 24 17:45:43 2023 -19.13076 -19.13010 -19.12560 -19.12306 -19.12149 -19.11422 -19.11305 -1.02881 -1.01910 -1.01546 -1.00951 -1.00678 -0.99695 -0.99149 -0.54848 -0.53878 -0.53069 -0.53025 -0.52754 -0.52284 -0.51954 -0.43254 -0.42459 -0.40980 -0.39740 -0.39439 -0.39138 -0.37390 -0.33150 -0.32932 -0.32351 -0.32261 -0.32205 -0.31654 -0.31343 0.00763 0.04477 0.04862 0.06405 0.07971 0.09323 0.10763 0.11259 0.11714 0.13484 0.14177 0.15188 0.15380 0.15614 0.16052 0.16826 0.18076 0.18528 0.19771 0.20221 0.20740 0.22094 0.22583 0.23586 0.23800 0.25292 0.25993 0.26470 0.26573 0.27401 0.27671 0.28051 0.28532 0.29751 0.33344 0.34522 0.37109 0.38622 0.41992 0.45675 0.46723 0.49350 0.50714 0.51760 0.52417 0.54348 0.55636 0.56091 0.56838 0.57538 0.59248 0.59995 0.62644 0.64168 0.65924 0.67458 0.91611 0.94146 0.95588 0.97109 0.98443 0.99814 1.00846 1.02291 1.02807 1.03963 1.04731 1.05269 1.06665 1.07765 1.08213 1.08736 1.09565 1.10426 1.11292 1.12237 1.15500 1.21269 1.23560 1.24495 1.26286 1.27505 1.28849 1.30540 1.30853 1.33075 1.35530 1.35910 1.36619 1.39188 1.40023 1.43186 1.43445 1.44140 1.46785 1.47441 1.51408 1.53603 1.56221 1.58736 1.59741 1.62203 1.63401 1.65770 1.68024 1.70664 1.71205 1.76361 1.77037 1.78307 1.82198 1.84275 2.01829 2.03196 2.03242 2.04226 2.04960 2.23972 2.25096 2.28132 2.30584 2.31257 2.34212 2.36479 2.39818 2.44788 2.55848 2.56631 2.57870 2.59792 2.60245 2.68138 2.70470 2.71463 2.72789 2.74351 2.76092 2.77022 2.80940 2.81530 3.06470 3.07065 3.08198 3.08532 3.10461 3.11175 3.12335 3.13510 3.13875 3.14677 3.16473 3.16543 3.19336 3.20803 3.28173 3.30400 3.31598 3.31976 3.32975 3.34366 3.37314 3.69695 3.70092 3.71184 3.71795 3.72913 3.73317 3.75679 3.89671 3.90201 3.91517 3.92989 3.93671 3.93905 3.94975 4.99525 5.00808 5.01347 5.03489 5.03962 5.06309 5.06868 5.33327 5.37935 5.38725 5.42050 5.44678 5.47741 5.49209 5.64112 5.65611 5.66376 5.67592 5.68250 5.72388 5.73140 49.87063 49.87298 49.89724 49.90551 49.92538 49.93339 49.96658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.722010 0.377138 0.339272 0.345025 -0.709483 0.307642 -0.781056 0.375417 0.393412 0.405239 -0.737324 0.412605 -0.734626 0.321428 0.408391 -0.742476 0.320905 0.405045 -0.747257 0.366405 0.396308 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.005599 -0.008429 -0.000400 0.020306 -0.004807 -0.016526 0.015456 -0.00000 -1.22980110e+00 -1.16041412e+00 1.17472338e+00 7.80214041e+01 5.80305018e-02 7.51951611e+01 1.96293842e-01 1.64590004e+00 7.43233311e+01 -18.8096 -16.6907 -0.0011 -0.0003 0.0005 4.4206 24.6776 34.4162 48.6631 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4751 33.1640 48.6445 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0.7182107 -0.2251131 0.1598536 -0.24934 0.567768 -0.0752402 0.2074849 -0.0946878 0.4597433 -0.8375487 -0.033273 -0.0390957 -0.025944 -1.0923591 0.045891 -0.0817475 0.0510908 -1.1142178 0.3693466 -0.0035943 0.2041754 -0.0056965 0.4209148 -0.0283024 0.1779768 -0.0305547 1.0324774 -1.040433 0.1009373 -0.0099412 0.1253799 -0.697253 -0.1415057 -0.0314819 -0.1259751 -1.1173811 0.3936781 0.0162348 -0.0021078 -0.031749 0.3095359 0.0739216 0.0282403 0.0556761 0.3983421 0.8402003 -0.2154675 -0.1500445 -0.1992866 0.4476615 0.1313263 -0.1528224 0.1310815 0.4548196 -0.8024191 -0.1571031 0.1789927 -0.1159836 -1.010861 -0.1031192 0.1919251 -0.1230034 -1.0819213 0.2926 0.063501 -0.027402 0.0171737 0.3869232 -0.018615 -0.0648379 0.0039078 0.4017631 0.3379871 0.026227 -0.0245387 0.0398859 0.7176552 0.3233354 -0.0091678 0.3187415 0.7604446 -1.1764979 -0.0120651 0.0038987 0.012274 -0.9026291 -0.1402252 0.011257 -0.1483456 -1.1437707 0.611956 -0.2524185 -0.034781 -0.2163064 0.6153155 0.0926845 -0.0484717 0.1189679 0.4080425 0.7430679 0.1644189 -0.2456411 0.1163897 0.4087811 -0.0385052 -0.2202714 -0.0576119 0.5719735 76.6795943|-1.1318194|73.5285063|-0.9533555|-0.4020057|77.3317957 -0.000002195 0.000001186 -0.000009719 -0.000006461 -0.000004534 -0.000002435 0.000002892 -0.000003552 -0.000005418 -0.000000232 0.000004953 0.000001812 -0.000001028 0.000004373 0.000009805 0.000000912 0.000001726 0.000006069 -0.000005915 0.000002165 0.000005205 0.000003223 -0.000002123 0.000006359 -0.000006054 0.000000946 -0.000002019 0.000005898 0.000002033 0.000006693 0.000002020 -0.000002553 -0.000000457 -0.000002464 -0.000008858 -0.000002318 -0.000001485 -0.000011466 -0.000003179 -0.000001420 -0.000007503 -0.000001693 -0.000007397 -0.000006004 0.000003454 0.000003410 0.000005190 0.000001294 0.000002600 0.000008910 -0.000001100 0.000002511 0.000003681 0.000000511 -0.000007246 -0.000007774 0.000005409 0.000012200 0.000013307 -0.000016421 0.000006232 0.000005895 -0.000001853 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.647,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.6471,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF27 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 389.4160233299 21 21 21 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) -0.0181441601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987705 0.000000 0.965130 1.562881 0.000000 4.548027 4.094966 5.403720 0.000000 4.307154 4.227443 5.245110 3.368976 0.000000 4.976267 4.764824 5.895808 3.704374 0.965158 0.000000 2.843370 3.009484 3.490085 5.038863 2.797508 3.202927 0.000000 1.880735 2.183351 2.536136 4.786478 3.176143 3.739477 0.976833 0.000000 3.954721 3.746902 4.916826 2.405846 0.982268 1.545602 3.118402 3.237857 0.000000 3.175544 3.254694 3.986945 4.354222 1.818938 2.296267 0.981729 1.549043 2.227562 0.000000 3.658827 3.232376 4.548329 0.965159 2.769873 3.219345 4.107872 3.823919 1.794447 3.477926 0.000000 3.210268 2.991349 4.067350 1.560652 3.114431 3.778269 4.131747 3.673769 2.239579 3.586435 0.986109 0.000000 2.758365 3.037503 3.402964 3.259146 4.125981 4.984080 4.404271 3.701285 3.516030 4.099629 2.746303 1.774023 0.000000 3.228712 3.432982 3.690394 3.587733 5.015233 5.836087 5.253022 4.484350 4.326581 5.002778 3.247811 2.295507 0.965138 0.000000 1.794669 2.194641 2.426798 3.658277 4.115947 4.947376 3.784210 2.964546 3.580888 3.674893 2.949789 2.116547 0.982510 1.547043 0.000000 3.953253 3.382347 4.447139 5.181584 3.985202 3.820282 2.764929 3.029313 3.954400 3.014299 4.413046 4.883208 5.782340 6.416109 5.151451 0.000000 4.251067 3.721121 4.554011 6.043787 4.872788 4.733353 3.228117 3.431333 4.871052 3.698210 5.258819 5.657216 6.398371 6.987221 5.672491 0.964965 0.000000 3.409375 3.052788 3.961296 5.068887 3.423604 3.418770 1.789706 2.157177 3.523013 2.149655 4.209712 4.544383 5.258752 5.976189 4.606507 0.985431 1.549851 0.000000 2.745755 1.775915 3.272524 3.491108 4.247222 4.483826 3.735408 3.271177 3.603676 3.743609 2.815575 3.085804 3.962878 4.276024 3.430282 2.805531 3.289712 2.975844 0.000000 2.935465 2.106196 3.655045 2.523005 3.604262 3.878746 3.731281 3.330113 2.832726 3.489721 1.855996 2.254540 3.449473 3.822432 3.126364 3.180373 3.863645 3.228244 0.978034 0.000000 3.026445 2.151040 3.564577 3.956552 4.000400 4.093103 3.253517 3.002934 3.538355 3.331786 3.224891 3.623698 4.562157 5.015314 3.977346 1.834544 2.363227 2.135507 0.980480 1.553749 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.7494,-.9444;-.1899,-1.7071,-.009;-.4645,-2.6787,-1.202;-1.8538,1.463,1.9787;.2047,2.4745,-.489;.9071,2.9298,-.0084;1.396,.2366,-1.6716;.7326,-.4708,-1.5542;-.3324,2.0311,.2037;.963,1.0422,-1.3149;-1.3297,1.0196,1.3003;-1.9749,.5888,.6915;-2.8321,-.3175,-.5698;-3.516,-.8739,-.1771;-2.0919,-.9288,-.7791;2.8241,-.3122,.6314;3.4385,-1.0402,.4775;2.4133,-.1301,-.2456;.3543,-1.2157,1.6085;-.189,-.4033,1.6451;1.2544,-.9084,1.3705; 1.3293891 0.9599441 0.8558117 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= 238 RedAO= T EigKep= 2.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360843932556 -535.360843933 1 5.335122979205e+02 -2.044779427514e+03 5.864997975580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. Fock matrices will be formed incrementally for 20 cycles. PT42.800S Mon Apr 24 17:45:49 2023 -19.13076 -19.13010 -19.12560 -19.12306 -19.12149 -19.11422 -19.11305 -1.02881 -1.01910 -1.01546 -1.00951 -1.00678 -0.99695 -0.99149 -0.54848 -0.53878 -0.53069 -0.53025 -0.52754 -0.52284 -0.51954 -0.43254 -0.42459 -0.40980 -0.39740 -0.39439 -0.39138 -0.37390 -0.33150 -0.32932 -0.32351 -0.32261 -0.32205 -0.31654 -0.31343 0.00763 0.04477 0.04862 0.06405 0.07971 0.09323 0.10763 0.11259 0.11714 0.13484 0.14177 0.15188 0.15380 0.15614 0.16052 0.16826 0.18076 0.18528 0.19771 0.20221 0.20740 0.22094 0.22583 0.23586 0.23800 0.25292 0.25993 0.26470 0.26573 0.27401 0.27671 0.28051 0.28532 0.29751 0.33344 0.34522 0.37109 0.38622 0.41992 0.45675 0.46723 0.49350 0.50714 0.51760 0.52417 0.54348 0.55636 0.56091 0.56838 0.57538 0.59248 0.59995 0.62644 0.64168 0.65924 0.67458 0.91611 0.94146 0.95588 0.97109 0.98443 0.99814 1.00846 1.02291 1.02807 1.03963 1.04731 1.05269 1.06665 1.07765 1.08213 1.08736 1.09565 1.10426 1.11292 1.12237 1.15500 1.21269 1.23560 1.24495 1.26286 1.27505 1.28849 1.30540 1.30853 1.33075 1.35530 1.35910 1.36619 1.39188 1.40023 1.43186 1.43445 1.44140 1.46785 1.47441 1.51408 1.53603 1.56221 1.58736 1.59741 1.62203 1.63401 1.65770 1.68024 1.70664 1.71205 1.76361 1.77037 1.78307 1.82198 1.84275 2.01829 2.03196 2.03242 2.04226 2.04960 2.23972 2.25096 2.28132 2.30584 2.31257 2.34212 2.36479 2.39818 2.44788 2.55848 2.56631 2.57870 2.59792 2.60245 2.68138 2.70470 2.71463 2.72789 2.74351 2.76092 2.77022 2.80940 2.81530 3.06470 3.07065 3.08198 3.08532 3.10461 3.11175 3.12335 3.13510 3.13875 3.14677 3.16473 3.16543 3.19336 3.20803 3.28173 3.30400 3.31598 3.31976 3.32975 3.34366 3.37314 3.69695 3.70092 3.71184 3.71795 3.72913 3.73317 3.75679 3.89671 3.90201 3.91517 3.92989 3.93671 3.93905 3.94975 4.99525 5.00808 5.01347 5.03489 5.03962 5.06309 5.06868 5.33327 5.37935 5.38725 5.42050 5.44678 5.47741 5.49209 5.64112 5.65611 5.66376 5.67592 5.68250 5.72388 5.73140 49.87063 49.87298 49.89724 49.90551 49.92538 49.93339 49.96658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.722010 0.377138 0.339272 0.345025 -0.709483 0.307642 -0.781056 0.375417 0.393412 0.405239 -0.737324 0.412605 -0.734626 0.321428 0.408391 -0.742477 0.320905 0.405045 -0.747257 0.366405 0.396308 0.00000 -3.1258 -2.9495 2.9858 5.2331 -39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336 5.6084 7.5676 -13.1760 1.0373 -6.4567 14.5336 -25.6380 -22.2680 14.6982 5.5384 -29.9664 24.1363 -21.4994 7.5296 0.1413 -9.1636 -710.7046 -461.3106 -453.9663 -24.8611 -66.0642 45.0095 96.1510 -10.2335 58.3131 -170.8226 -239.2607 -158.0734 12.1667 -6.3432 -16.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608439 RMSD=6.294e-10 Dipole=1.2420102,1.4755651,-0.7204619 Quadrupole=6.931624,-8.9124743,1.9808503,-7.235916,-0.2710946,-9.734598 PG=C01 [X(H14O7)] 0 -0.8266915715 0.9315650663 -1.638473277 0 -0.4312431882 1.4199257235 -0.8764455195 0 -1.3162048407 1.5842243303 -2.15411797 0 3.0156725291 -0.3749319506 0.4142931107 0 0.3178935502 -2.3231904191 0.9399111458 0 0.2824802166 -2.3842422881 1.9024853959 0 -1.9853089111 -0.9382296557 0.1632557318 0 -1.6730525647 -0.345530259 -0.5476639116 0 0.9959662638 -1.6376630974 0.7525097997 0 -1.1976502215 -1.4735688045 0.4015764885 0 2.0732190961 -0.3058011717 0.2179914365 0 1.9942534999 -0.327258598 -0.7647167181 0 1.4920649862 -0.312205006 -2.4661097747 0 2.0435913656 0.2960125043 -2.9734380121 0 0.6470497474 0.1674200644 -2.3203858072 0 -1.6750623233 0.8807647283 2.2223425966 0 -2.4340364628 1.475537363 2.2592316212 0 -1.8944904266 0.2240829234 1.5211330131 0 0.385704354 1.9115591027 0.6218091337 0 1.0466817445 1.1908460805 0.6065662079 0 -0.2964845195 1.6166602356 1.2613357507 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.6471,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF27 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 389.4160233299 21 21 21 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) -0.0181441601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987705 0.000000 0.965130 1.562881 0.000000 4.548027 4.094966 5.403720 0.000000 4.307154 4.227443 5.245110 3.368976 0.000000 4.976267 4.764824 5.895808 3.704374 0.965158 0.000000 2.843370 3.009484 3.490085 5.038863 2.797508 3.202927 0.000000 1.880735 2.183351 2.536136 4.786478 3.176143 3.739477 0.976833 0.000000 3.954721 3.746902 4.916826 2.405846 0.982268 1.545602 3.118402 3.237857 0.000000 3.175544 3.254694 3.986945 4.354222 1.818938 2.296267 0.981729 1.549043 2.227562 0.000000 3.658827 3.232376 4.548329 0.965159 2.769873 3.219345 4.107872 3.823919 1.794447 3.477926 0.000000 3.210268 2.991349 4.067350 1.560652 3.114431 3.778269 4.131747 3.673769 2.239579 3.586435 0.986109 0.000000 2.758365 3.037503 3.402964 3.259146 4.125981 4.984080 4.404271 3.701285 3.516030 4.099629 2.746303 1.774023 0.000000 3.228712 3.432982 3.690394 3.587733 5.015233 5.836087 5.253022 4.484350 4.326581 5.002778 3.247811 2.295507 0.965138 0.000000 1.794669 2.194641 2.426798 3.658277 4.115947 4.947376 3.784210 2.964546 3.580888 3.674893 2.949789 2.116547 0.982510 1.547043 0.000000 3.953253 3.382347 4.447139 5.181584 3.985202 3.820282 2.764929 3.029313 3.954400 3.014299 4.413046 4.883208 5.782340 6.416109 5.151451 0.000000 4.251067 3.721121 4.554011 6.043787 4.872788 4.733353 3.228117 3.431333 4.871052 3.698210 5.258819 5.657216 6.398371 6.987221 5.672491 0.964965 0.000000 3.409375 3.052788 3.961296 5.068887 3.423604 3.418770 1.789706 2.157177 3.523013 2.149655 4.209712 4.544383 5.258752 5.976189 4.606507 0.985431 1.549851 0.000000 2.745755 1.775915 3.272524 3.491108 4.247222 4.483826 3.735408 3.271177 3.603676 3.743609 2.815575 3.085804 3.962878 4.276024 3.430282 2.805531 3.289712 2.975844 0.000000 2.935465 2.106196 3.655045 2.523005 3.604262 3.878746 3.731281 3.330113 2.832726 3.489721 1.855996 2.254540 3.449473 3.822432 3.126364 3.180373 3.863645 3.228244 0.978034 0.000000 3.026445 2.151040 3.564577 3.956552 4.000400 4.093103 3.253517 3.002934 3.538355 3.331786 3.224891 3.623698 4.562157 5.015314 3.977346 1.834544 2.363227 2.135507 0.980480 1.553749 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.7494,-.9444;-.1899,-1.7071,-.009;-.4645,-2.6787,-1.202;-1.8538,1.463,1.9787;.2047,2.4745,-.489;.9071,2.9298,-.0084;1.396,.2366,-1.6716;.7326,-.4708,-1.5542;-.3324,2.0311,.2037;.963,1.0422,-1.3149;-1.3297,1.0196,1.3003;-1.9749,.5888,.6915;-2.8321,-.3175,-.5698;-3.516,-.8739,-.1771;-2.0919,-.9288,-.7791;2.8241,-.3122,.6314;3.4385,-1.0402,.4775;2.4133,-.1301,-.2456;.3543,-1.2157,1.6085;-.189,-.4033,1.6451;1.2544,-.9084,1.3705; 1.3293891 0.9599441 0.8558117 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= 238 RedAO= T EigKep= 2.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.360843932556 -535.360843933 1 5.335122979205e+02 -2.044779427514e+03 5.864997975580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8390 158.16 0.0228 0.000 35 36 0.68497 -535.072767510 2 Singlet-A 7.9262 156.42 0.0864 0.000 34 36 0.69061 3 Singlet-A 8.0126 154.74 0.0159 0.000 33 36 0.66087 4 Singlet-A 8.0520 153.98 0.0350 0.000 31 36 -0.37392 31 37 0.14989 32 36 0.56455 5 Singlet-A 8.0932 153.20 0.1316 0.000 31 36 0.54900 32 36 0.36104 32 37 0.15526 33 36 0.12205 6 Singlet-A 8.2024 151.16 0.0785 0.000 30 36 0.67211 30 38 -0.10821 7 Singlet-A 8.2685 149.95 0.1441 0.000 29 36 0.67215 8 Singlet-A 8.9047 139.23 0.0201 0.000 31 37 0.11583 32 36 -0.10723 32 37 0.15930 32 38 -0.10360 34 37 -0.27590 34 38 0.12148 35 36 -0.10419 35 37 0.50276 35 38 -0.10139 9 Singlet-A 8.9775 138.10 0.0115 0.000 32 37 -0.14198 33 38 0.13082 34 37 0.29708 35 37 0.32497 35 38 0.44472 35 39 0.12277 10 Singlet-A 9.0368 137.20 0.0340 0.000 33 36 0.10066 33 37 -0.11462 34 37 0.43850 34 38 -0.18618 35 37 0.24729 35 38 -0.39057 11 Singlet-A 9.0972 136.29 0.0168 0.000 31 36 -0.17120 31 37 -0.32341 31 38 -0.16322 31 40 0.11288 32 37 0.41815 33 38 -0.21040 34 38 -0.14917 35 38 0.19085 12 Singlet-A 9.1045 136.18 0.0245 0.000 31 37 0.31533 32 37 0.24063 32 38 -0.24693 33 37 0.32478 34 37 0.28254 35 37 -0.19087 13 Singlet-A 9.1242 135.89 0.0131 0.000 31 37 0.36385 32 36 -0.10303 33 37 -0.27553 33 38 -0.28601 34 38 -0.25415 35 38 0.24051 14 Singlet-A 9.1449 135.58 0.0197 0.000 32 37 0.12808 32 38 0.14051 33 37 -0.18176 33 38 -0.16515 34 37 0.18028 34 38 0.58003 15 Singlet-A 9.2332 134.28 0.0035 0.000 29 38 0.12280 30 36 0.13485 30 37 0.16502 30 38 0.27914 31 38 0.43154 32 38 -0.26163 33 38 -0.14183 16 Singlet-A 9.2612 133.88 0.0173 0.000 29 36 0.11226 29 37 0.28456 29 38 -0.10675 29 39 0.10597 30 38 0.17507 32 37 0.19315 32 38 -0.10062 33 37 -0.33937 33 38 0.36000 17 Singlet-A 9.3353 132.81 0.0393 0.000 28 36 0.29003 29 37 0.12456 29 38 -0.15812 30 38 0.44066 31 38 -0.15708 32 37 -0.13071 32 38 0.10251 33 37 0.17065 33 38 -0.18445 18 Singlet-A 9.3576 132.50 0.0083 0.000 29 37 -0.15473 30 37 0.17191 31 37 0.13230 31 38 0.17702 32 37 0.18303 32 38 0.48188 33 37 0.16523 33 38 0.22260 19 Singlet-A 9.4105 131.75 0.0243 0.000 28 36 -0.18557 29 37 0.49964 29 39 0.10303 30 37 0.15666 30 38 -0.15509 31 38 0.19943 32 37 -0.11901 33 37 0.16423 33 38 -0.17253 20 Singlet-A 9.4182 131.64 0.0052 0.000 28 36 -0.18198 29 38 0.19503 30 37 0.49239 31 38 -0.35591 32 37 -0.13147 PT1666S Mon Apr 24 17:49:18 2023 -19.13076 -19.13010 -19.12560 -19.12306 -19.12149 -19.11422 -19.11305 -1.02881 -1.01910 -1.01546 -1.00951 -1.00678 -0.99695 -0.99149 -0.54848 -0.53878 -0.53069 -0.53025 -0.52754 -0.52284 -0.51954 -0.43254 -0.42459 -0.40980 -0.39740 -0.39439 -0.39138 -0.37390 -0.33150 -0.32932 -0.32351 -0.32261 -0.32205 -0.31654 -0.31343 0.00763 0.04477 0.04862 0.06405 0.07971 0.09323 0.10763 0.11259 0.11714 0.13484 0.14177 0.15188 0.15380 0.15614 0.16052 0.16826 0.18076 0.18528 0.19771 0.20221 0.20740 0.22094 0.22583 0.23586 0.23800 0.25292 0.25993 0.26470 0.26573 0.27401 0.27671 0.28051 0.28532 0.29751 0.33344 0.34522 0.37109 0.38622 0.41992 0.45675 0.46723 0.49350 0.50714 0.51760 0.52417 0.54348 0.55636 0.56091 0.56838 0.57538 0.59248 0.59995 0.62644 0.64168 0.65924 0.67458 0.91611 0.94146 0.95588 0.97109 0.98443 0.99814 1.00846 1.02291 1.02807 1.03963 1.04731 1.05269 1.06665 1.07765 1.08213 1.08736 1.09565 1.10426 1.11292 1.12237 1.15500 1.21269 1.23560 1.24495 1.26286 1.27505 1.28849 1.30540 1.30853 1.33075 1.35530 1.35910 1.36619 1.39188 1.40023 1.43186 1.43445 1.44140 1.46785 1.47441 1.51408 1.53603 1.56221 1.58736 1.59741 1.62203 1.63401 1.65770 1.68024 1.70664 1.71205 1.76361 1.77037 1.78307 1.82198 1.84275 2.01829 2.03196 2.03242 2.04226 2.04960 2.23972 2.25096 2.28132 2.30584 2.31257 2.34212 2.36479 2.39818 2.44788 2.55848 2.56631 2.57870 2.59792 2.60245 2.68138 2.70470 2.71463 2.72789 2.74351 2.76092 2.77022 2.80940 2.81530 3.06470 3.07065 3.08198 3.08532 3.10461 3.11175 3.12335 3.13510 3.13875 3.14677 3.16473 3.16543 3.19336 3.20803 3.28173 3.30400 3.31598 3.31976 3.32975 3.34366 3.37314 3.69695 3.70092 3.71184 3.71795 3.72913 3.73317 3.75679 3.89671 3.90201 3.91517 3.92989 3.93671 3.93905 3.94975 4.99525 5.00808 5.01347 5.03489 5.03962 5.06309 5.06868 5.33327 5.37935 5.38725 5.42050 5.44678 5.47741 5.49209 5.64112 5.65611 5.66376 5.67592 5.68250 5.72388 5.73140 49.87063 49.87298 49.89724 49.90551 49.92538 49.93339 49.96658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.722010 0.377138 0.339272 0.345025 -0.709483 0.307642 -0.781056 0.375417 0.393412 0.405239 -0.737324 0.412605 -0.734626 0.321428 0.408391 -0.742477 0.320905 0.405045 -0.747257 0.366405 0.396308 -0.00000 -3.1258 -2.9495 2.9858 5.2331 -39.4566 -37.4973 -58.2410 1.0373 -6.4567 14.5336 5.6084 7.5676 -13.1760 1.0373 -6.4567 14.5336 -25.6380 -22.2680 14.6982 5.5384 -29.9664 24.1363 -21.4994 7.5296 0.1413 -9.1636 -710.7046 -461.3106 -453.9663 -24.8611 -66.0642 45.0095 96.1510 -10.2335 58.3131 -170.8226 -239.2607 -158.0734 12.1667 -6.3432 -16.3548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608439 RMSD=6.294e-10 PG=C01 [X(H14O7)] 0 -0.8266915715 0.9315650663 -1.638473277 0 -0.4312431882 1.4199257235 -0.8764455195 0 -1.3162048407 1.5842243303 -2.15411797 0 3.0156725291 -0.3749319506 0.4142931107 0 0.3178935502 -2.3231904191 0.9399111458 0 0.2824802166 -2.3842422881 1.9024853959 0 -1.9853089111 -0.9382296557 0.1632557318 0 -1.6730525647 -0.345530259 -0.5476639116 0 0.9959662638 -1.6376630974 0.7525097997 0 -1.1976502215 -1.4735688045 0.4015764885 0 2.0732190961 -0.3058011717 0.2179914365 0 1.9942534999 -0.327258598 -0.7647167181 0 1.4920649862 -0.312205006 -2.4661097747 0 2.0435913656 0.2960125043 -2.9734380121 0 0.6470497474 0.1674200644 -2.3203858072 0 -1.6750623233 0.8807647283 2.2223425966 0 -2.4340364628 1.475537363 2.2592316212 0 -1.8944904266 0.2240829234 1.5211330131 0 0.385704354 1.9115591027 0.6218091337 0 1.0466817445 1.1908460805 0.6065662079 0 -0.2964845195 1.6166602356 1.2613357507 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.8267,.9316,-1.6385;-.4312,1.4199,-.8764;-1.3162,1.5842,-2.1541;3.0157,-.3749,.4143;.3179,-2.3232,.9399;.2825,-2.3842,1.9025;-1.9853,-.9382,.1633;-1.6731,-.3455,-.5477;.996,-1.6377,.7525;-1.1977,-1.4736,.4016;2.0732,-.3058,.218;1.9943,-.3273,-.7647;1.4921,-.3122,-2.4661;2.0436,.296,-2.9734;.6471,.1674,-2.3204;-1.6751,.8808,2.2223;-2.434,1.4755,2.2592;-1.8945,.2241,1.5211;.3857,1.9116,.6218;1.0467,1.1908,.6066;-.2965,1.6167,1.2613; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF27 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 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 389.4160233299 21 21 21 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) -0.0181441601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987705 0.000000 0.965130 1.562881 0.000000 4.548027 4.094966 5.403720 0.000000 4.307154 4.227443 5.245110 3.368976 0.000000 4.976267 4.764824 5.895808 3.704374 0.965158 0.000000 2.843370 3.009484 3.490085 5.038863 2.797508 3.202927 0.000000 1.880735 2.183351 2.536136 4.786478 3.176143 3.739477 0.976833 0.000000 3.954721 3.746902 4.916826 2.405846 0.982268 1.545602 3.118402 3.237857 0.000000 3.175544 3.254694 3.986945 4.354222 1.818938 2.296267 0.981729 1.549043 2.227562 0.000000 3.658827 3.232376 4.548329 0.965159 2.769873 3.219345 4.107872 3.823919 1.794447 3.477926 0.000000 3.210268 2.991349 4.067350 1.560652 3.114431 3.778269 4.131747 3.673769 2.239579 3.586435 0.986109 0.000000 2.758365 3.037503 3.402964 3.259146 4.125981 4.984080 4.404271 3.701285 3.516030 4.099629 2.746303 1.774023 0.000000 3.228712 3.432982 3.690394 3.587733 5.015233 5.836087 5.253022 4.484350 4.326581 5.002778 3.247811 2.295507 0.965138 0.000000 1.794669 2.194641 2.426798 3.658277 4.115947 4.947376 3.784210 2.964546 3.580888 3.674893 2.949789 2.116547 0.982510 1.547043 0.000000 3.953253 3.382347 4.447139 5.181584 3.985202 3.820282 2.764929 3.029313 3.954400 3.014299 4.413046 4.883208 5.782340 6.416109 5.151451 0.000000 4.251067 3.721121 4.554011 6.043787 4.872788 4.733353 3.228117 3.431333 4.871052 3.698210 5.258819 5.657216 6.398371 6.987221 5.672491 0.964965 0.000000 3.409375 3.052788 3.961296 5.068887 3.423604 3.418770 1.789706 2.157177 3.523013 2.149655 4.209712 4.544383 5.258752 5.976189 4.606507 0.985431 1.549851 0.000000 2.745755 1.775915 3.272524 3.491108 4.247222 4.483826 3.735408 3.271177 3.603676 3.743609 2.815575 3.085804 3.962878 4.276024 3.430282 2.805531 3.289712 2.975844 0.000000 2.935465 2.106196 3.655045 2.523005 3.604262 3.878746 3.731281 3.330113 2.832726 3.489721 1.855996 2.254540 3.449473 3.822432 3.126364 3.180373 3.863645 3.228244 0.978034 0.000000 3.026445 2.151040 3.564577 3.956552 4.000400 4.093103 3.253517 3.002934 3.538355 3.331786 3.224891 3.623698 4.562157 5.015314 3.977346 1.834544 2.363227 2.135507 0.980480 1.553749 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5044,-1.7494,-.9444;-.1899,-1.7071,-.009;-.4645,-2.6787,-1.202;-1.8538,1.463,1.9787;.2047,2.4745,-.489;.9071,2.9298,-.0084;1.396,.2366,-1.6716;.7326,-.4708,-1.5542;-.3324,2.0311,.2037;.963,1.0422,-1.3149;-1.3297,1.0196,1.3003;-1.9749,.5888,.6915;-2.8321,-.3175,-.5698;-3.516,-.8739,-.1771;-2.0919,-.9288,-.7791;2.8241,-.3122,.6314;3.4385,-1.0402,.4775;2.4133,-.1301,-.2456;.3543,-1.2157,1.6085;-.189,-.4033,1.6451;1.2544,-.9084,1.3705; 1.3293891 0.9599441 0.8558117 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= 399 RedAO= T EigKep= 1.69D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366364769375 -535.380135510724 -0.013770741348 -535.380201503029 -0.000065992305 -535.380214168551 -0.000012665522 -535.380221043969 -0.000006875418 -535.380221092893 -0.000000048924 -535.380221104173 -0.000000011281 -535.380221104479 -0.000000000306 -535.380221104 8 5.334648257481e+02 -2.044915184176e+03 5.866636492208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. Fock matrices will be formed incrementally for 20 cycles. PT474.900S Mon Apr 24 17:50:18 2023 -19.13042 -19.12968 -19.12545 -19.12287 -19.12116 -19.11405 -19.11290 -1.02779 -1.01809 -1.01432 -1.00837 -1.00566 -0.99580 -0.99030 -0.54736 -0.53762 -0.52940 -0.52911 -0.52642 -0.52168 -0.51836 -0.43260 -0.42472 -0.41000 -0.39762 -0.39462 -0.39154 -0.37421 -0.33174 -0.32942 -0.32373 -0.32286 -0.32226 -0.31672 -0.31367 0.00657 0.04324 0.04670 0.06261 0.07795 0.09158 0.10580 0.11190 0.11642 0.13385 0.14082 0.15057 0.15156 0.15476 0.15880 0.16648 0.17815 0.18292 0.19478 0.19927 0.20331 0.21594 0.22334 0.23176 0.23414 0.24892 0.25691 0.26156 0.26255 0.27175 0.27481 0.27777 0.28297 0.29317 0.32535 0.33495 0.35341 0.36527 0.40399 0.44253 0.45241 0.46868 0.48137 0.48912 0.49944 0.51101 0.51331 0.52058 0.53079 0.53653 0.54284 0.54953 0.56582 0.57329 0.58907 0.60947 0.62259 0.62534 0.64570 0.65785 0.66380 0.67340 0.70595 0.71366 0.72326 0.72662 0.73251 0.75614 0.78250 0.78889 0.80147 0.82402 0.83451 0.84163 0.85595 0.86121 0.86909 0.87666 0.88975 0.89881 0.91023 0.92714 0.93067 0.93801 0.94386 0.95654 0.95845 0.96705 0.97566 1.00383 1.00867 1.01309 1.02176 1.02225 1.03740 1.04548 1.05099 1.05827 1.07671 1.08509 1.09793 1.10546 1.10993 1.11821 1.12857 1.14741 1.17616 1.17737 1.18872 1.19944 1.22048 1.22288 1.23442 1.24310 1.26462 1.28780 1.29351 1.30594 1.32654 1.34233 1.35770 1.36915 1.37998 1.38920 1.40313 1.42457 1.44092 1.45056 1.48617 1.51119 1.52146 1.53247 1.53542 1.55762 1.56524 1.58257 1.58701 1.59847 1.61625 1.63786 1.66613 1.69036 1.72332 1.75072 1.79297 1.80309 1.82084 1.86072 1.88821 1.92889 2.01381 2.05344 2.14968 2.16735 2.18275 2.19756 2.21094 2.23630 2.27096 2.32269 2.34612 2.67266 2.68956 2.72624 2.72780 2.74523 2.76272 2.79288 2.80384 2.81621 2.84233 2.86318 2.88046 2.95541 2.97271 3.10507 3.11936 3.12146 3.14028 3.15666 3.16427 3.20224 3.22688 3.23314 3.25415 3.27317 3.28200 3.29136 3.31947 3.33015 3.33716 3.37710 3.38877 3.39754 3.42028 3.43674 3.44471 3.45820 3.46758 3.48378 3.48669 3.50185 3.50857 3.53690 3.54241 3.55019 3.56214 3.56985 3.59170 3.62921 3.77209 3.80181 3.81851 3.83468 3.86988 3.91081 3.95958 4.02784 4.03723 4.04759 4.05594 4.07578 4.11292 4.13823 4.14912 4.15617 4.16723 4.17803 4.19141 4.23563 4.25688 4.31782 4.33687 4.34626 4.36092 4.38505 4.41866 4.42537 4.63312 4.63959 4.64134 4.64907 4.65384 4.74556 4.76226 4.83886 4.85745 4.86484 4.87541 4.88110 4.88859 4.90296 5.01658 5.02023 5.02383 5.03985 5.05658 5.12403 5.15171 5.15763 5.16680 5.18837 5.20478 5.21600 5.23966 5.25113 5.26886 5.28377 5.28897 5.30858 5.31271 5.31289 5.32739 5.34343 5.35826 5.35844 5.36868 5.39188 5.39444 5.39969 5.41352 5.43399 5.43805 5.45264 5.46010 5.55478 5.56792 5.58220 5.58951 5.59546 5.59845 5.60324 5.60792 5.62563 5.65508 5.68402 5.69630 5.71262 5.72760 5.74678 5.75018 5.78241 5.78634 5.84508 5.87458 5.89195 5.90233 5.92068 6.92838 6.93505 6.94848 6.96524 6.98077 6.99395 7.00650 7.01251 7.02713 7.03475 7.07668 7.08750 7.10938 7.16307 14.35181 14.35836 14.36393 14.37663 14.37970 14.38301 14.38529 14.39087 14.39486 14.39821 14.40331 14.41193 14.43852 14.44749 14.45276 14.46050 14.46770 14.48051 14.49421 14.50539 14.51918 14.66981 14.67325 14.67599 14.68426 14.68810 14.71282 14.72152 15.05239 15.05729 15.06577 15.06857 15.07182 15.07963 15.08414 50.00170 50.00681 50.01377 50.02986 50.03796 50.06797 50.07785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.731113 0.446252 0.296108 0.301471 -0.764797 0.289959 -0.846253 0.397393 0.468598 0.445049 -0.737995 0.462026 -0.780947 0.291980 0.470980 -0.782471 0.291709 0.479769 -0.834534 0.410598 0.426219 -0.00000 -3.0586 -2.8077 2.8482 5.0349 -39.2036 -37.3022 -57.2725 0.9437 -6.1938 13.9738 5.3892 7.2905 -12.6797 0.9437 -6.1938 13.9738 -25.1829 -21.9015 14.0843 5.6022 -28.5559 23.5510 -20.5692 7.2985 -0.0925 -8.9029 -707.9026 -459.5642 -448.4865 -25.2928 -62.6398 44.1614 91.9601 -11.2834 56.2821 -171.4776 -235.8762 -155.2178 11.2981 -6.0393 -16.2855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802211 RMSD=8.786e-09 Dipole=1.206568,1.4025956,-0.7077363 Quadrupole=6.6694112,-8.5560642,1.886653,-6.9906729,-0.2572957,-9.3394112 PG=C01 [X(H14O7)] 0 -0.8266915715 0.9315650663 -1.638473277 0 -0.4312431882 1.4199257235 -0.8764455195 0 -1.3162048407 1.5842243303 -2.15411797 0 3.0156725291 -0.3749319506 0.4142931107 0 0.3178935502 -2.3231904191 0.9399111458 0 0.2824802166 -2.3842422881 1.9024853959 0 -1.9853089111 -0.9382296557 0.1632557318 0 -1.6730525647 -0.345530259 -0.5476639116 0 0.9959662638 -1.6376630974 0.7525097997 0 -1.1976502215 -1.4735688045 0.4015764885 0 2.0732190961 -0.3058011717 0.2179914365 0 1.9942534999 -0.327258598 -0.7647167181 0 1.4920649862 -0.312205006 -2.4661097747 0 2.0435913656 0.2960125043 -2.9734380121 0 0.6470497474 0.1674200644 -2.3203858072 0 -1.6750623233 0.8807647283 2.2223425966 0 -2.4340364628 1.475537363 2.2592316212 0 -1.8944904266 0.2240829234 1.5211330131 0 0.385704354 1.9115591027 0.6218091337 0 1.0466817445 1.1908460805 0.6065662079 0 -0.2964845195 1.6166602356 1.2613357507