Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization 5H2O-solo/ CONF4 water EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7352,.5338,2.065;-1.2038,1.3709,2.1319;-1.226,.0264,1.3752;-2.2631,-1.7033,.6171;1.5352,.5591,-1.5624;1.1028,1.3104,-1.9824;-.2462,-1.4509,-1.6923;-.6975,-1.3272,-2.532;1.5877,.8028,-.607;.4129,-.7159,-1.6523;-2.0687,-.8647,.1876;-1.404,-1.0873,-.5087;1.6701,1.1847,1.0512;2.2826,.5451,1.427;.7899,.9382,1.4236; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071328/Gau-32626.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071328/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 7 7 7 9 11 13 13 2 3 15 11 11 6 9 10 8 10 12 13 12 14 15 0.9616 0.9869 1.7032 1.7072 0.962 0.9632 0.9874 1.701 0.9612 0.9881 1.6951 1.7036 0.9881 0.962 0.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 3 3 4 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 10 10 10 12 12 4 12 12 14 15 15 104.7039 104.8226 107.7051 104.6703 105.393 105.7374 104.6408 105.1698 105.5314 104.1339 106.0078 104.7262 105.187 105.5527 104.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 9 10 12 15 3 9 10 12 15 11 13 7 11 13 11 13 7 11 13 5 4 1 13 7 5 4 1 13 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.0563 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 179.0056 179.1337 179.0751 180.3293 179.4669 179.0618 179.8134 179.8959 179.3366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 6 6 9 9 6 6 10 10 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 11 11 11 11 4 12 4 12 9 14 9 14 8 12 8 12 14 15 14 15 3 4 3 4 -127.2029 122.699 121.4707 11.3725 -100.6084 148.4457 10.4132 -100.5327 35.3668 -75.2072 145.7513 35.1773 -166.6291 83.159 82.3657 -27.8462 -139.0162 111.3169 -28.7534 -138.4203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 175 A 170 A 260 175 207.1427575955 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 4.80D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 57 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00027 0.00101 0.00234 0.00319 0.00415 0.00710 0.00959 0.01218 0.01397 0.01784 0.02145 0.02337 0.02984 0.03371 0.04025 0.04160 0.05685 0.06922 0.07250 0.07469 0.07744 0.08116 0.08438 0.09584 0.11627 0.12983 0.13404 0.15853 0.37176 0.48398 0.49160 0.50868 0.51930 0.54801 0.55836 0.58114 0.59165 0.60425 -2.20717520e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82360 1.86384 3.31033 3.31204 1.82359 1.82374 1.86398 3.32254 1.82378 1.86370 3.31581 3.31020 1.86343 1.82378 1.86402 1.83850 1.92711 1.90108 1.83643 1.92155 1.87748 1.83692 1.93213 1.89959 1.92180 1.90174 1.83830 1.93388 1.89047 1.83741 3.11631 3.11528 3.10905 3.10883 3.12329 3.10958 3.12289 3.19667 3.12065 3.11401 -2.22658 2.05699 1.98593 -0.01369 -1.74936 2.46188 0.25437 -1.81758 0.47079 -1.61503 2.46527 0.37944 -2.60718 1.67573 1.62721 -0.37306 -2.26868 1.95239 -0.26436 -2.32648 0.00004 -0.00009 0.00002 -0.00000 0.00005 -0.00008 -0.00006 0.00002 -0.00009 -0.00003 -0.00000 0.00007 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00005 -0.00004 0.00007 0.00009 -0.00008 -0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00005 0.00001 -0.00010 0.00009 0.00005 -0.00009 -0.00003 -0.00008 -0.00006 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00006 -0.00008 -0.00000 0.00002 -0.00001 0.00007 0.00003 -0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00010 -0.00040 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00000 -0.00026 -0.00009 -0.00004 -0.00002 -0.00001 -0.00003 0.00007 0.00006 -0.00003 -0.00012 0.00013 -0.00003 0.00007 0.00009 0.00032 -0.00016 0.00018 0.00002 0.00021 0.00009 0.00022 -0.00020 0.00005 0.00006 -0.00025 0.00018 -0.00057 -0.00041 0.00013 -0.00019 0.00056 0.00021 0.00046 0.00010 -0.00022 -0.00040 -0.00024 -0.00042 -0.00076 -0.00074 -0.00083 -0.00081 0.00078 0.00064 0.00076 0.00062 0.00027 -0.00010 0.00035 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00010 -0.00040 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00000 -0.00026 -0.00009 -0.00004 -0.00002 -0.00001 -0.00003 0.00007 0.00006 -0.00003 -0.00012 0.00013 -0.00003 0.00007 0.00009 0.00032 -0.00016 0.00018 0.00002 0.00021 0.00009 0.00022 -0.00020 0.00005 0.00006 -0.00025 0.00018 -0.00057 -0.00041 0.00013 -0.00019 0.00056 0.00021 0.00046 0.00010 -0.00022 -0.00040 -0.00024 -0.00042 -0.00076 -0.00074 -0.00082 -0.00081 0.00078 0.00064 0.00076 0.00062 0.00027 -0.00010 0.00035 -0.00001 1.82357 1.86381 3.31023 3.31164 1.82355 1.82371 1.86394 3.32249 1.82375 1.86370 3.31555 3.31011 1.86339 1.82376 1.86401 1.83847 1.92718 1.90114 1.83639 1.92143 1.87761 1.83689 1.93220 1.89968 1.92213 1.90158 1.83848 1.93390 1.89068 1.83750 3.11654 3.11508 3.10910 3.10889 3.12305 3.10976 3.12232 3.19626 3.12079 3.11382 -2.22601 2.05720 1.98638 -0.01359 -1.74958 2.46149 0.25412 -1.81799 0.47004 -1.61577 2.46444 0.37864 -2.60640 1.67637 1.62797 -0.37244 -2.26841 1.95229 -0.26401 -2.32649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000049 0.001384 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 7 7 7 9 11 13 13 2 3 15 11 11 6 9 10 8 10 12 13 12 14 15 0.965 0.9863 1.7518 1.7527 0.965 0.9651 0.9864 1.7582 0.9651 0.9862 1.7546 1.7517 0.9861 0.9651 0.9864 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 3 3 4 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 10 10 10 12 12 4 12 12 14 15 15 105.3383 110.4154 108.9237 105.2195 110.097 107.5719 105.2477 110.7029 108.8385 110.1112 108.9618 105.3269 110.803 108.3159 105.2759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 9 10 12 15 3 9 10 12 11 13 7 11 13 11 13 7 11 5 4 1 13 7 5 4 1 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 178.4927 178.1352 178.1226 178.9515 178.1659 178.9286 183.1556 178.8002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 15 15 2 2 3 3 6 6 9 9 6 6 10 10 8 8 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 11 11 11 4 12 4 12 9 14 9 14 8 12 8 12 14 15 14 15 3 4 3 -127.5734 117.8571 113.7852 -0.7843 -100.2312 141.0554 14.5741 -104.1394 26.9745 -92.5343 141.2493 21.7405 -149.3805 96.0123 93.2323 -21.3749 -129.9858 111.8637 -15.1467 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0101162142 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7352,.5338,2.065;-1.2038,1.3709,2.1319;-1.226,.0264,1.3752;-2.2631,-1.7033,.6171;1.5352,.5591,-1.5624;1.1028,1.3104,-1.9824;-.2462,-1.4509,-1.6923;-.6975,-1.3272,-2.532;1.5877,.8028,-.607;.4129,-.7159,-1.6524;-2.0687,-.8647,.1876;-1.404,-1.0873,-.5087;1.6701,1.1847,1.0512;2.2826,.5451,1.427;.7899,.9382,1.4236; 0.000000 0.961642 0.000000 0.986921 1.542906 0.000000 3.071658 3.587064 2.154590 0.000000 4.279422 4.669982 4.066591 4.929062 0.000000 4.512464 4.717081 4.283066 5.212349 0.963152 0.000000 4.277326 4.848089 3.542898 3.076516 2.688961 3.086866 0.000000 4.959520 5.411801 4.168658 3.536873 3.079453 3.240362 0.961246 0.000000 3.550746 3.951773 3.528228 4.754720 0.987414 1.544137 3.101682 3.669407 0.000000 4.086367 4.613958 3.521767 3.645021 1.700976 2.165806 0.988060 1.542849 2.186184 0.000000 2.694115 3.086401 1.707221 0.962045 4.251766 4.415635 2.683121 3.080636 4.096444 3.092841 0.000000 3.114324 3.613222 2.195724 1.544358 3.529807 3.768859 1.695149 2.156460 3.540076 2.178707 0.988055 0.000000 2.690179 3.076004 3.135874 4.898864 2.690861 3.088723 4.259798 4.975400 1.703624 3.535847 4.350200 4.128599 0.000000 3.084576 3.651549 3.547090 5.135630 3.081470 3.687968 4.484352 5.297190 2.164804 3.816863 4.738918 4.472443 0.961971 0.000000 1.703211 2.159563 2.212994 4.116865 3.100917 3.440522 4.060863 4.794928 2.185921 3.512810 3.598549 3.556637 0.987019 1.543585 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.9912,2.0301,.0174;-1.2497,2.3583,.8835;-.0247,1.8469,.0972;2.033,2.0111,-.52;-.3943,-2.1971,.3134;-.3602,-2.2576,1.2741;1.9331,-1.0618,-.411;2.58,-1.4058,.2113;-1.0868,-1.5175,.1301;1.0816,-1.4877,-.1469;1.6485,1.5306,.2194;1.7633,.5773,-.0136;-2.259,-.331,-.2168;-2.4428,-.4255,-1.1563;-1.7909,.5344,-.1383; 2.1425828 2.1022174 1.1073174 -19.12155 -19.12150 -19.12147 -19.12131 -19.12104 -1.02675 -1.01606 -1.01564 -0.99769 -0.99747 -0.53361 -0.53228 -0.53010 -0.52958 -0.52817 -0.43106 -0.42831 -0.39578 -0.39325 -0.37553 -0.32567 -0.32426 -0.32230 -0.32076 -0.31812 0.01247 0.05274 0.05354 0.08582 0.09204 0.11307 0.12831 0.13283 0.13494 0.15135 0.15653 0.16805 0.17289 0.18789 0.18834 0.19845 0.21585 0.21960 0.23309 0.24094 0.25828 0.26351 0.29422 0.30028 0.30591 0.32546 0.34595 0.36166 0.37948 0.41749 0.47647 0.49798 0.50464 0.53123 0.54364 0.57333 0.58005 0.62323 0.64516 0.64730 0.89126 0.94250 0.94873 0.95782 0.97182 0.97858 1.01351 1.02057 1.02430 1.03303 1.08877 1.09723 1.09918 1.10562 1.11345 1.18891 1.24103 1.26202 1.27424 1.30299 1.31900 1.32144 1.33058 1.36694 1.37430 1.40691 1.41186 1.43464 1.44341 1.45681 1.57507 1.59210 1.60530 1.63210 1.64060 1.68553 1.74840 1.76610 1.78300 1.82205 2.01294 2.02282 2.02721 2.03346 2.05310 2.28306 2.33089 2.33261 2.38177 2.38805 2.59726 2.60367 2.61463 2.63831 2.65444 2.71391 2.73467 2.78866 2.80237 2.80918 3.06763 3.07645 3.09519 3.10601 3.11340 3.11746 3.13174 3.15102 3.16630 3.18477 3.29110 3.30498 3.31418 3.33577 3.35533 3.64041 3.66061 3.71452 3.73554 3.75565 3.88953 3.90736 3.91133 3.92685 3.93676 4.98325 4.99364 4.99746 5.00305 5.02202 5.39913 5.40045 5.40852 5.40967 5.41430 5.65980 5.66908 5.67101 5.67465 5.68352 49.86764 49.87178 49.92007 49.92183 49.94702 1-A. 1.3496 0.6141 1.6702 2.2334 -33.9274 -37.1769 -29.0390 -1.6875 1.9577 -4.3412 -0.5463 -3.7958 4.3421 -1.6875 1.9577 -4.3412 25.9506 16.0723 3.8248 10.7492 -1.3046 -6.0985 -11.6438 -3.1590 16.0664 -20.5834 -552.7549 -594.3636 -43.9797 -20.8794 32.8136 -4.6234 -10.7641 6.6157 -9.6795 -163.9432 -89.9938 -78.6272 -16.2477 -23.1644 3.7204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; 0.000000 0.965006 0.000000 0.986301 1.551629 0.000000 3.197656 3.726155 2.272910 0.000000 4.402144 4.852015 4.221610 5.054571 0.000000 4.759838 5.035883 4.603553 5.557530 0.965083 0.000000 4.408062 4.953375 3.675439 3.153931 2.743157 3.222211 0.000000 5.086104 5.508574 4.315370 3.683639 3.170909 3.412146 0.965102 0.000000 3.665258 4.130757 3.664445 4.866235 0.986378 1.550524 3.170139 3.755056 0.000000 4.225084 4.751557 3.669273 3.735536 1.758213 2.277890 0.986229 1.550713 2.260842 0.000000 2.738434 3.154856 1.752656 0.965000 4.413962 4.805870 2.740258 3.212598 4.228520 3.187197 0.000000 3.189240 3.688663 2.273174 1.551334 3.684301 4.116393 1.754650 2.282004 3.670874 2.273543 0.986084 0.000000 2.737803 3.199901 3.191552 4.971154 2.737731 3.147025 4.367162 5.084148 1.751680 3.651253 4.414823 4.217029 0.000000 3.149682 3.761674 3.633867 5.246055 3.205640 3.782698 4.747722 5.556398 2.280488 4.077147 4.843322 4.643389 0.965103 0.000000 1.751751 2.275786 2.272018 4.219174 3.182719 3.589460 4.191662 4.925819 2.264362 3.650302 3.674665 3.658757 0.986397 1.551138 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.486,-2.2663,.119;.596,-2.665,.9909;-.421,-1.8788,.1219;-2.4983,-1.4623,-.7012;.9612,2.1093,.2067;1.1152,2.3421,1.1306;-1.6848,1.552,-.2544;-2.2033,2.0418,.3958;1.4563,1.2678,.0658;-.7443,1.7719,-.0551;-2.0136,-1.1488,.0721;-1.9164,-.1762,-.0578;2.2969,-.2416,-.223;2.5979,-.2966,-1.1383;1.6523,-.9807,-.1165; 2.0315889 2.0224161 1.0431057 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 5.30983819e-01 2.41607002e-01 6.57112533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 0.001689328 -0.000948837 0.001588076 -0.002032924 0.003253645 0.001199703 -0.001104581 -0.000804126 -0.001059439 -0.001590595 -0.002917866 0.001364927 0.001204524 -0.000542703 -0.001333221 -0.000546329 0.001753855 -0.001744705 0.000841290 -0.001813840 0.001818092 -0.001893945 -0.000403500 -0.003996328 0.000469024 0.000458880 0.001348179 0.001127428 0.000577493 -0.000204879 -0.001102115 0.001882067 0.000320990 0.000592431 -0.000526640 -0.000965113 0.000807999 0.002138200 -0.001018393 0.002852936 -0.001666492 0.001625811 -0.001314470 -0.000440138 0.001056299 0.003996328 0.001552552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.395281964910 -382.395333869170 -0.000051904260 -382.395334157396 -0.000000288226 -382.395334402647 -0.000000245251 -382.395334426373 -0.000000023727 -382.395334426549 -0.000000000175 -382.395334426794 -0.000000000246 -382.395334427 7 3.810724977331e+02 -1.310642499183e+03 3.441838596299e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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) PT12167.500S Sat Apr 22 23:56:44 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.758143 0.315080 0.441611 0.316418 -0.760298 0.312550 -0.770115 0.319279 0.448495 0.454255 -0.758019 0.441113 -0.763953 0.315051 0.446675 -0.00000 -19.12277 -19.12265 -19.12258 -19.12254 -19.12240 -1.02304 -1.01383 -1.01376 -0.99842 -0.99824 -0.53385 -0.53110 -0.53067 -0.53018 -0.52848 -0.42933 -0.42628 -0.39403 -0.39073 -0.37191 -0.32632 -0.32444 -0.32284 -0.32248 -0.31924 0.01206 0.05086 0.05139 0.08562 0.09023 0.11132 0.12607 0.13219 0.13435 0.14831 0.15462 0.16591 0.17094 0.18420 0.19317 0.19976 0.21841 0.21921 0.23003 0.23896 0.24686 0.25953 0.28706 0.29245 0.29964 0.30245 0.33295 0.35200 0.35872 0.40092 0.48076 0.49764 0.50314 0.52516 0.53752 0.58557 0.58799 0.59826 0.63692 0.64040 0.89174 0.94815 0.95324 0.96547 0.96668 0.98392 1.01341 1.01987 1.02338 1.02587 1.08356 1.08969 1.09426 1.09669 1.10847 1.20913 1.24259 1.26820 1.27842 1.29469 1.29973 1.30360 1.31794 1.34580 1.35185 1.38217 1.39139 1.41245 1.41833 1.43770 1.55104 1.59213 1.59818 1.62286 1.62733 1.68542 1.74746 1.75845 1.77852 1.80842 2.01770 2.02517 2.02696 2.03072 2.04509 2.26727 2.29987 2.30272 2.34601 2.34791 2.55793 2.56647 2.57169 2.57715 2.58789 2.69474 2.70264 2.73605 2.76249 2.76642 3.07312 3.08184 3.09687 3.10714 3.11189 3.11755 3.13171 3.14843 3.16231 3.17968 3.28952 3.29881 3.31033 3.32494 3.33990 3.64686 3.67358 3.70288 3.72188 3.73861 3.88210 3.89439 3.89922 3.90946 3.91546 4.97758 4.98686 4.98921 4.99213 5.00445 5.37848 5.38845 5.38927 5.40527 5.40866 5.64902 5.65398 5.65606 5.65921 5.67053 49.85809 49.86349 49.90682 49.90765 49.92479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753474 0.317754 0.434936 0.318503 -0.754044 0.316883 -0.758411 0.320155 0.436626 0.440426 -0.751015 0.432621 -0.757133 0.318115 0.438058 -0.00000 -3.92028026e-01 -4.11396383e-02 6.78730542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9964 -0.1046 1.7252 1.9950 -33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181 -1.3159 -2.5738 3.8897 -1.6302 -0.6338 6.0181 -18.7203 -1.5649 2.6849 -10.7159 2.3769 -14.6637 9.4003 -1.7045 28.8243 -10.7952 -575.0022 -596.6582 -38.0075 -8.1063 -18.8744 -21.1155 9.3924 -2.8368 8.3948 -174.4235 -82.2650 -78.5751 42.1359 16.7026 5.2289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3953344 7.251E-9 7.014E-5 -2.9032048,0.4169159,2.4862889,0.1386874,2.913353,-3.5075263 C01 [X(H10O5)] -0.6316177 0.3156583 -0.3427427 -0.000099206 -0.000090923 -0.000024169 0.000005699 0.000051693 -0.000080518 0.000084931 -0.000002959 0.000073003 0.000037777 -0.000073362 -0.000022657 0.000016992 0.000012163 0.000043596 -0.000004351 -0.000047582 0.000075864 0.000042820 0.000134886 -0.000178178 -0.000078044 -0.000039625 0.000134996 0.000036129 0.000022771 -0.000144000 0.000034512 -0.000102984 0.000018973 -0.000026176 0.000106259 -0.000015200 -0.000050314 -0.000007969 0.000018324 -0.000094664 -0.000005659 0.000059202 0.000035084 0.000027919 -0.000070958 0.000058810 0.000015372 0.000111724 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; Gaussian 16 GINC-BELVIS14 LAMSABHI Optimization 5H2O-solo/ CONF4 water EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; Optimization 5H2O-solo/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 5 5 5 7 7 7 9 11 13 13 2 3 15 11 11 6 9 10 8 10 12 13 12 14 15 0.965 0.9863 1.7518 1.7527 0.965 0.9651 0.9864 1.7582 0.9651 0.9862 1.7546 1.7517 0.9861 0.9651 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 6 6 9 8 8 10 3 3 4 9 9 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 9 10 10 10 12 12 4 12 12 14 15 15 105.3383 110.4154 108.9237 105.2195 110.097 107.5719 105.2477 110.7029 108.8385 110.1112 108.9618 105.3269 110.803 108.3159 105.2759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 9 10 12 15 3 9 10 12 15 11 13 7 11 13 11 13 7 11 13 5 4 1 13 7 5 4 1 13 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4927 178.1352 178.1226 178.9515 178.1659 178.9286 183.1556 178.8002 178.4196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 15 15 2 2 3 3 6 6 9 9 6 6 10 10 8 8 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 11 11 11 11 4 12 4 12 9 14 9 14 8 12 8 12 14 15 14 15 3 4 3 4 -127.5734 117.8571 113.7852 -0.7843 -100.2312 141.0554 14.5741 -104.1394 26.9745 -92.5343 141.2493 21.7405 -149.3805 96.0123 93.2323 -21.3749 -129.9858 111.8637 -15.1467 -133.2972 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. -0.00008 0.00003 0.00142 0.00162 0.00285 0.00359 0.00385 0.00627 0.00726 0.00970 0.01128 0.01297 0.01310 0.01450 0.01477 0.01688 0.01720 0.01848 0.01867 0.01881 0.01972 0.02022 0.02059 0.02191 0.06120 0.06684 0.06755 0.06879 0.07152 0.43671 0.43696 0.44988 0.45553 0.45754 0.52673 0.52680 0.52685 0.52694 0.52715 Angle between NR and scaled steps= 18.29 degrees. Angle between quadratic step and forces= 75.59 degrees. 1 2 3 0.04557811 0.00143035 0.00000041 0.00112560 0.00020427 0.00020427 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.82360 1.86384 3.31033 3.31204 1.82359 1.82374 1.86398 3.32254 1.82378 1.86370 3.31581 3.31020 1.86343 1.82378 1.86402 1.83850 1.92711 1.90108 1.83643 1.92155 1.87748 1.83692 1.93213 1.89959 1.92180 1.90174 1.83830 1.93388 1.89047 1.83741 3.11631 3.11528 3.10905 3.10883 3.12329 3.10958 3.12289 3.19667 3.12065 3.11401 -2.22658 2.05699 1.98593 -0.01369 -1.74936 2.46188 0.25437 -1.81758 0.47079 -1.61503 2.46527 0.37944 -2.60718 1.67573 1.62721 -0.37306 -2.26868 1.95239 -0.26436 -2.32648 0.00004 -0.00009 0.00002 -0.00000 0.00005 -0.00008 -0.00006 0.00002 -0.00009 -0.00003 -0.00000 0.00007 -0.00004 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00005 -0.00004 0.00007 0.00009 -0.00008 -0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00005 0.00001 -0.00010 0.00009 0.00005 -0.00009 -0.00003 -0.00008 -0.00006 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00006 -0.00008 -0.00000 0.00002 -0.00001 0.00007 0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00015 0.00438 -0.00141 0.00013 -0.00005 -0.00055 0.00354 -0.00011 -0.00037 0.00142 0.00604 -0.00009 -0.00008 -0.00014 -0.00216 -0.01984 -0.00844 -0.00155 -0.01001 0.00641 -0.00021 -0.01619 -0.00141 0.00953 0.00838 -0.00009 -0.00183 0.00574 0.00087 0.00325 0.00220 0.00414 0.00653 -0.00394 0.01075 0.00558 -0.00938 -0.00496 -0.00966 -0.08825 -0.10010 -0.05690 -0.06874 0.05148 0.04861 0.03126 0.02839 -0.08752 -0.06387 -0.09125 -0.06760 0.02091 0.01652 0.03078 0.02639 0.09847 0.08095 0.08787 0.07034 0.00022 -0.00016 0.00443 -0.00142 0.00013 -0.00005 -0.00050 0.00351 -0.00011 -0.00040 0.00136 0.00609 -0.00015 -0.00008 -0.00009 -0.00238 -0.01989 -0.00885 -0.00135 -0.00995 0.00610 -0.00008 -0.01618 -0.00207 0.00965 0.00779 -0.00003 -0.00183 0.00563 0.00089 0.00280 0.00189 0.00354 0.00592 -0.00419 0.01082 0.00540 -0.00934 -0.00518 -0.00954 -0.08826 -0.10014 -0.05689 -0.06877 0.05135 0.04853 0.03128 0.02846 -0.08746 -0.06375 -0.09126 -0.06755 0.02087 0.01660 0.03081 0.02654 0.09854 0.08102 0.08789 0.07038 1.82382 1.86368 3.31476 3.31062 1.82371 1.82369 1.86348 3.32605 1.82367 1.86331 3.31717 3.31629 1.86328 1.82370 1.86393 1.83612 1.90722 1.89223 1.83508 1.91161 1.88358 1.83684 1.91596 1.89752 1.93146 1.90954 1.83827 1.93204 1.89610 1.83830 3.11911 3.11718 3.11259 3.11475 3.11910 3.12040 3.12830 3.18733 3.11547 3.10447 -2.31484 1.95685 1.92904 -0.08246 -1.69801 2.51041 0.28565 -1.78911 0.38333 -1.67878 2.37400 0.31190 -2.58632 1.69233 1.65802 -0.34652 -2.17015 2.03341 -0.17647 -2.25610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000049 0.171525 0.045448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.457203e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.9930988987 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095952171 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.986301 1.551629 0.000000 3.197656 3.726155 2.272910 0.000000 4.402144 4.852015 4.221610 5.054571 0.000000 4.759838 5.035883 4.603553 5.557530 0.965083 0.000000 4.408062 4.953375 3.675439 3.153931 2.743157 3.222211 0.000000 5.086104 5.508574 4.315370 3.683639 3.170909 3.412146 0.965102 0.000000 3.665258 4.130757 3.664445 4.866235 0.986378 1.550524 3.170139 3.755056 0.000000 4.225084 4.751557 3.669273 3.735536 1.758213 2.277890 0.986229 1.550713 2.260842 0.000000 2.738434 3.154856 1.752656 0.965000 4.413962 4.805870 2.740258 3.212598 4.228520 3.187197 0.000000 3.189240 3.688663 2.273174 1.551334 3.684301 4.116393 1.754650 2.282004 3.670874 2.273543 0.986084 0.000000 2.737803 3.199901 3.191552 4.971154 2.737731 3.147025 4.367162 5.084148 1.751680 3.651253 4.414823 4.217029 0.000000 3.149682 3.761674 3.633867 5.246055 3.205640 3.782698 4.747722 5.556398 2.280488 4.077147 4.843322 4.643389 0.965103 0.000000 1.751751 2.275786 2.272018 4.219174 3.182719 3.589460 4.191662 4.925819 2.264362 3.650302 3.674665 3.658757 0.986397 1.551138 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.486,-2.2663,.119;.596,-2.665,.9909;-.421,-1.8788,.1219;-2.4983,-1.4623,-.7012;.9612,2.1093,.2067;1.1152,2.3421,1.1306;-1.6848,1.552,-.2544;-2.2033,2.0418,.3958;1.4563,1.2678,.0658;-.7443,1.7719,-.0551;-2.0136,-1.1488,.0721;-1.9164,-.1762,-.0578;2.2969,-.2416,-.223;2.5979,-.2966,-1.1383;1.6523,-.9807,-.1165; 2.0315889 2.0224161 1.0431057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395334426795 -382.395334427 1 3.810724815638e+02 -1.310642493561e+03 3.441838701774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=113642406. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.12D+01 1.43D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.01D+00 1.94D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 7.71D-03 1.14D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 1.92D-05 5.41D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 3.09D-08 2.59D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 3.21D-11 5.75D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 2.31D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.312 -0.064 55.093 -0.214 0.232 48.460 50.600 -0.168 50.359 -0.148 0.640 46.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1257.100S Sat Apr 22 23:59:30 2023 -19.12277 -19.12265 -19.12257 -19.12254 -19.12240 -1.02304 -1.01383 -1.01376 -0.99842 -0.99824 -0.53385 -0.53110 -0.53067 -0.53018 -0.52848 -0.42933 -0.42628 -0.39403 -0.39073 -0.37191 -0.32632 -0.32444 -0.32284 -0.32248 -0.31924 0.01206 0.05086 0.05139 0.08562 0.09023 0.11132 0.12607 0.13219 0.13435 0.14831 0.15462 0.16591 0.17094 0.18420 0.19317 0.19976 0.21841 0.21921 0.23003 0.23896 0.24686 0.25953 0.28706 0.29245 0.29964 0.30245 0.33295 0.35200 0.35872 0.40092 0.48076 0.49764 0.50314 0.52516 0.53752 0.58557 0.58799 0.59826 0.63692 0.64040 0.89174 0.94815 0.95324 0.96547 0.96668 0.98392 1.01341 1.01987 1.02338 1.02587 1.08356 1.08969 1.09426 1.09669 1.10847 1.20913 1.24259 1.26820 1.27842 1.29469 1.29973 1.30360 1.31794 1.34580 1.35185 1.38217 1.39139 1.41245 1.41833 1.43770 1.55104 1.59213 1.59818 1.62286 1.62733 1.68542 1.74746 1.75845 1.77852 1.80842 2.01770 2.02517 2.02696 2.03072 2.04509 2.26727 2.29987 2.30272 2.34601 2.34791 2.55793 2.56647 2.57169 2.57715 2.58789 2.69474 2.70264 2.73605 2.76249 2.76642 3.07312 3.08184 3.09687 3.10714 3.11189 3.11755 3.13171 3.14843 3.16231 3.17968 3.28952 3.29881 3.31033 3.32494 3.33990 3.64686 3.67358 3.70288 3.72188 3.73861 3.88210 3.89439 3.89922 3.90947 3.91546 4.97758 4.98686 4.98921 4.99213 5.00445 5.37848 5.38845 5.38927 5.40527 5.40866 5.64902 5.65398 5.65607 5.65921 5.67053 49.85809 49.86349 49.90682 49.90766 49.92479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753473 0.317754 0.434935 0.318503 -0.754044 0.316883 -0.758411 0.320155 0.436626 0.440426 -0.751015 0.432621 -0.757132 0.318115 0.438058 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.000784 -0.000535 0.002170 0.000109 -0.000959 -0.00000 -3.92027435e-01 -4.11393963e-02 6.78730390e-01 5.53119575e+01 -6.41787152e-02 5.50928273e+01 -2.13526204e-01 2.31915549e-01 4.84600440e+01 -21.6556 -15.4678 -6.3608 -0.0010 -0.0009 0.0009 12.9971 14.8159 60.6997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.9468 12.1834 60.5566 63.0238 177.0758 207.6942 213.8279 214.3752 219.0313 233.7604 256.7069 263.4108 271.6450 272.4593 405.3273 429.4346 451.8025 470.5017 507.8129 678.1610 691.1488 779.7664 804.9182 873.5755 1601.4349 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0.78135 -0.62403 0.00868 -0.00618 0.00617 0.99996 asymmetric 1 0.09750 0.09706 0.05006 2.03159 2.02242 1.04311 314710.2 17.53 87.13 90.68 254.77 298.83 307.65 308.44 315.14 336.33 369.34 378.99 390.84 392.01 583.18 617.86 650.04 676.95 730.63 975.72 994.41 1121.91 1158.10 1256.88 2304.11 2314.56 2328.79 2341.40 2361.21 4749.39 4815.58 4818.56 4902.89 4905.87 5507.05 5507.83 5509.66 5510.02 5511.61 0.119867 0.132147 0.133092 0.081533 -382.275468 -382.263187 -382.262243 -382.313801 82.924 40.372 108.514 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.707 81.146 34.410 40.401 1 0.593 1.987 7.619 2 0.597 1.973 4.439 3 0.597 1.972 4.360 4 0.628 1.871 2.359 5 0.641 1.829 2.064 6 0.644 1.820 2.011 7 0.644 1.819 2.006 8 0.647 1.812 1.967 9 0.654 1.789 1.850 10 0.666 1.751 1.684 11 0.670 1.740 1.639 12 0.675 1.726 1.586 13 0.675 1.724 1.581 14 0.770 1.459 0.943 15 0.791 1.406 0.861 16 0.810 1.357 0.790 17 0.828 1.315 0.736 18 0.863 1.233 0.639 0.314377e-37 -37.502550 -86.352812 0.428843e+18 17.632298 40.599866 0.223254e-50 -50.651200 -116.628698 1 0.170063e+02 1.230610 2.833583 2 0.340985e+01 0.532735 1.226669 3 0.327540e+01 0.515264 1.186439 4 0.113540e+01 0.055148 0.126984 5 0.957170e+00 -0.019011 -0.043774 6 0.927423e+00 -0.032722 -0.075346 7 0.924848e+00 -0.033929 -0.078125 8 0.903449e+00 -0.044096 -0.101535 9 0.841169e+00 -0.075117 -0.172963 10 0.757846e+00 -0.120419 -0.277274 11 0.736127e+00 -0.133047 -0.306352 12 0.710850e+00 -0.148222 -0.341294 13 0.708429e+00 -0.149704 -0.344705 14 0.438012e+00 -0.358514 -0.825508 15 0.405918e+00 -0.391562 -0.901604 16 0.379006e+00 -0.421354 -0.970203 17 0.358347e+00 -0.445697 -1.026255 18 0.321397e+00 -0.492958 -1.135077 0.304542e+05 4.483647 10.323979 1 0.175136e+02 1.243376 2.862980 2 0.394631e+01 0.596192 1.372782 3 0.381334e+01 0.581306 1.338506 4 0.174062e+01 0.240703 0.554240 5 0.157990e+01 0.198628 0.457359 6 0.155362e+01 0.191345 0.440587 7 0.155135e+01 0.190711 0.439128 8 0.153258e+01 0.185423 0.426952 9 0.147855e+01 0.169837 0.391063 10 0.140793e+01 0.148580 0.342118 11 0.138988e+01 0.142977 0.329216 12 0.136908e+01 0.136430 0.314142 13 0.136711e+01 0.135802 0.312696 14 0.116472e+01 0.066222 0.152482 15 0.114403e+01 0.058436 0.134554 16 0.112741e+01 0.052083 0.119925 17 0.111515e+01 0.047334 0.108991 18 0.109439e+01 0.039171 0.090195 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.419228e+06 5.622451 12.946171 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9964 -0.1046 1.7252 1.9950 -33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181 -1.3159 -2.5738 3.8897 -1.6302 -0.6338 6.0181 -18.7204 -1.5649 2.6849 -10.7159 2.3769 -14.6637 9.4003 -1.7045 28.8243 -10.7952 -575.0024 -596.6584 -38.0075 -8.1063 -18.8744 -21.1155 9.3924 -2.8368 8.3948 -174.4235 -82.2651 -78.5751 42.1359 16.7026 5.2289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -382.3953344 5.903E-9 7.015E-5 0.1198668 0.1321475 -382.263187 -382.2622428 -382.3138014 -2.9032068,0.4169189,2.4862879,0.1386896,2.9133534,-3.5075258 C01 [X(H10O5)] -0.631617 0.3156585 -0.3427426 -1.0038752 -0.246815 0.0761101 -0.2209401 -0.9254364 -0.1259682 0.0884775 -0.1441758 -1.0086493 0.3139083 0.0755473 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-1.1059063 -0.0708878 0.0973593 -0.0889747 -0.7722354 -0.1689186 0.117614 -0.1767924 -1.0575101 0.3800435 0.0054348 0.0195079 0.0441977 0.3631113 0.0737842 -0.0296486 0.0781486 0.3374099 1.0161742 0.1184791 -0.2372471 0.0921157 0.404395 0.0148737 -0.202296 0.0084007 0.4331753 53.6994578|2.6478802|50.6947963|-0.9234065|1.8506181|54.4705747 -0.000099316 -0.000090909 -0.000024229 0.000005729 0.000051614 -0.000080518 0.000084974 -0.000002885 0.000073089 0.000037775 -0.000073377 -0.000022648 0.000016984 0.000012175 0.000043586 -0.000004341 -0.000047591 0.000075872 0.000042815 0.000134905 -0.000178190 -0.000078031 -0.000039629 0.000135015 0.000036134 0.000022776 -0.000144018 0.000034498 -0.000103004 0.000018965 -0.000026204 0.000106262 -0.000015202 -0.000050292 -0.000007973 0.000018300 -0.000094696 -0.000005774 0.000059292 0.000034996 0.000028000 -0.000070999 0.000058975 0.000015410 0.000111685 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.9930988987 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095952171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.986301 1.551629 0.000000 3.197656 3.726155 2.272910 0.000000 4.402144 4.852015 4.221610 5.054571 0.000000 4.759838 5.035883 4.603553 5.557530 0.965083 0.000000 4.408062 4.953375 3.675439 3.153931 2.743157 3.222211 0.000000 5.086104 5.508574 4.315370 3.683639 3.170909 3.412146 0.965102 0.000000 3.665258 4.130757 3.664445 4.866235 0.986378 1.550524 3.170139 3.755056 0.000000 4.225084 4.751557 3.669273 3.735536 1.758213 2.277890 0.986229 1.550713 2.260842 0.000000 2.738434 3.154856 1.752656 0.965000 4.413962 4.805870 2.740258 3.212598 4.228520 3.187197 0.000000 3.189240 3.688663 2.273174 1.551334 3.684301 4.116393 1.754650 2.282004 3.670874 2.273543 0.986084 0.000000 2.737803 3.199901 3.191552 4.971154 2.737731 3.147025 4.367162 5.084148 1.751680 3.651253 4.414823 4.217029 0.000000 3.149682 3.761674 3.633867 5.246055 3.205640 3.782698 4.747722 5.556398 2.280488 4.077147 4.843322 4.643389 0.965103 0.000000 1.751751 2.275786 2.272018 4.219174 3.182719 3.589460 4.191662 4.925819 2.264362 3.650302 3.674665 3.658757 0.986397 1.551138 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.486,-2.2663,.119;.596,-2.665,.9909;-.421,-1.8788,.1219;-2.4983,-1.4623,-.7012;.9612,2.1093,.2067;1.1152,2.3421,1.1306;-1.6848,1.552,-.2544;-2.2033,2.0418,.3958;1.4563,1.2678,.0658;-.7443,1.7719,-.0551;-2.0136,-1.1488,.0721;-1.9164,-.1762,-.0578;2.2969,-.2416,-.223;2.5979,-.2966,-1.1383;1.6523,-.9807,-.1165; 2.0315889 2.0224161 1.0431057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395334426798 -382.395334427 1 3.810725057833e+02 -1.310642500850e+03 3.441838532467e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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. PT47.500S Sat Apr 22 23:59:36 2023 -19.12277 -19.12265 -19.12258 -19.12254 -19.12240 -1.02304 -1.01383 -1.01376 -0.99842 -0.99824 -0.53385 -0.53110 -0.53067 -0.53018 -0.52848 -0.42933 -0.42628 -0.39403 -0.39073 -0.37191 -0.32632 -0.32444 -0.32284 -0.32248 -0.31924 0.01206 0.05086 0.05139 0.08562 0.09023 0.11132 0.12607 0.13219 0.13435 0.14831 0.15462 0.16591 0.17094 0.18420 0.19317 0.19976 0.21841 0.21921 0.23003 0.23896 0.24686 0.25953 0.28706 0.29245 0.29964 0.30245 0.33295 0.35200 0.35872 0.40092 0.48076 0.49764 0.50314 0.52516 0.53752 0.58557 0.58799 0.59826 0.63692 0.64040 0.89174 0.94815 0.95324 0.96547 0.96668 0.98392 1.01341 1.01987 1.02338 1.02587 1.08356 1.08969 1.09426 1.09669 1.10847 1.20913 1.24259 1.26820 1.27842 1.29469 1.29973 1.30360 1.31794 1.34580 1.35185 1.38217 1.39139 1.41245 1.41833 1.43770 1.55104 1.59213 1.59818 1.62286 1.62733 1.68542 1.74746 1.75845 1.77852 1.80842 2.01770 2.02517 2.02696 2.03072 2.04509 2.26727 2.29987 2.30272 2.34601 2.34791 2.55793 2.56647 2.57169 2.57715 2.58789 2.69474 2.70264 2.73605 2.76249 2.76642 3.07312 3.08184 3.09687 3.10714 3.11189 3.11755 3.13171 3.14843 3.16231 3.17968 3.28952 3.29881 3.31033 3.32494 3.33990 3.64686 3.67358 3.70288 3.72188 3.73861 3.88210 3.89439 3.89922 3.90946 3.91546 4.97758 4.98686 4.98921 4.99213 5.00445 5.37848 5.38845 5.38927 5.40527 5.40866 5.64902 5.65398 5.65606 5.65921 5.67053 49.85809 49.86349 49.90682 49.90765 49.92479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753474 0.317754 0.434936 0.318503 -0.754044 0.316883 -0.758411 0.320155 0.436626 0.440426 -0.751015 0.432621 -0.757133 0.318115 0.438058 -0.00000 -0.9964 -0.1046 1.7252 1.9950 -33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181 -1.3159 -2.5738 3.8897 -1.6302 -0.6338 6.0181 -18.7203 -1.5649 2.6849 -10.7159 2.3769 -14.6637 9.4003 -1.7045 28.8243 -10.7952 -575.0021 -596.6581 -38.0074 -8.1064 -18.8744 -21.1156 9.3924 -2.8368 8.3948 -174.4234 -82.2650 -78.5750 42.1359 16.7026 5.2289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BELVIS14 LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953344 RMSD=8.507e-09 Dipole=-0.631618,0.3156582,-0.3427427 Quadrupole=-2.9032036,0.4169144,2.4862892,0.1386859,2.9133529,-3.5075265 PG=C01 [X(H10O5)] 0 -0.7894241603 0.619718236 2.090174053 0 -1.3168210382 1.4252246688 2.1553556672 0 -1.2702330174 0.0441992073 1.4495575016 0 -2.2029017882 -1.8861481608 0.6945676009 0 1.6285749958 0.4942204885 -1.5862917882 0 1.4133535927 1.2985128996 -2.0743263636 0 -0.364394919 -1.3765548555 -1.8169030571 0 -0.8191505784 -1.2162243794 -2.6529138605 0 1.6536186846 0.7654611702 -0.6382715009 0 0.3376605544 -0.6857115422 -1.76688057 0 -2.0644980966 -1.0156794866 0.3016886533 0 -1.4618951256 -1.1680486599 -0.4638272931 0 1.6808256766 1.1953736372 1.0596150591 0 2.3120478171 0.647298416 1.5418966629 0 0.7999858118 0.9802861851 1.4479927364 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 202.9930988987 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095952171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.986301 1.551629 0.000000 3.197656 3.726155 2.272910 0.000000 4.402144 4.852015 4.221610 5.054571 0.000000 4.759838 5.035883 4.603553 5.557530 0.965083 0.000000 4.408062 4.953375 3.675439 3.153931 2.743157 3.222211 0.000000 5.086104 5.508574 4.315370 3.683639 3.170909 3.412146 0.965102 0.000000 3.665258 4.130757 3.664445 4.866235 0.986378 1.550524 3.170139 3.755056 0.000000 4.225084 4.751557 3.669273 3.735536 1.758213 2.277890 0.986229 1.550713 2.260842 0.000000 2.738434 3.154856 1.752656 0.965000 4.413962 4.805870 2.740258 3.212598 4.228520 3.187197 0.000000 3.189240 3.688663 2.273174 1.551334 3.684301 4.116393 1.754650 2.282004 3.670874 2.273543 0.986084 0.000000 2.737803 3.199901 3.191552 4.971154 2.737731 3.147025 4.367162 5.084148 1.751680 3.651253 4.414823 4.217029 0.000000 3.149682 3.761674 3.633867 5.246055 3.205640 3.782698 4.747722 5.556398 2.280488 4.077147 4.843322 4.643389 0.965103 0.000000 1.751751 2.275786 2.272018 4.219174 3.182719 3.589460 4.191662 4.925819 2.264362 3.650302 3.674665 3.658757 0.986397 1.551138 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.486,-2.2663,.119;.596,-2.665,.9909;-.421,-1.8788,.1219;-2.4983,-1.4623,-.7012;.9612,2.1093,.2067;1.1152,2.3421,1.1306;-1.6848,1.552,-.2544;-2.2033,2.0418,.3958;1.4563,1.2678,.0658;-.7443,1.7719,-.0551;-2.0136,-1.1488,.0721;-1.9164,-.1762,-.0578;2.2969,-.2416,-.223;2.5979,-.2966,-1.1383;1.6523,-.9807,-.1165; 2.0315889 2.0224161 1.0431057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 170 RedAO= T EigKep= 6.66D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.395334426798 -382.395334427 1 3.810725057833e+02 -1.310642500850e+03 3.441838532467e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415512714 LenY= 1415481648 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 8.0140 154.71 0.0182 0.000 25 26 0.67852 25 27 0.10807 -382.100823972 2 Singlet-A 8.0987 153.09 0.0191 0.000 23 26 0.19851 24 26 0.65114 3 Singlet-A 8.1219 152.65 0.0504 0.000 22 28 -0.11989 23 26 0.64392 24 26 -0.19618 4 Singlet-A 8.1596 151.95 0.1607 0.000 22 26 0.67250 23 28 -0.13678 5 Singlet-A 8.2136 150.95 0.1932 0.000 21 26 0.67285 6 Singlet-A 9.1386 135.67 0.0064 0.000 21 27 -0.13090 21 30 -0.10157 23 27 -0.10311 25 26 -0.14440 25 27 0.61748 7 Singlet-A 9.1745 135.14 0.0199 0.000 20 26 -0.16660 21 27 -0.17388 21 28 0.13448 24 26 -0.10855 24 28 0.10310 25 28 0.56645 8 Singlet-A 9.2127 134.58 0.0078 0.000 20 26 0.17114 21 26 0.13202 21 28 -0.11666 22 27 0.25074 22 28 0.23441 23 27 -0.12490 23 29 -0.13934 24 26 0.10631 24 27 0.31120 24 28 -0.30873 25 28 0.18827 9 Singlet-A 9.2132 134.57 0.0108 0.000 22 28 -0.31268 22 29 0.10498 23 26 -0.15640 23 27 -0.34220 24 27 0.39011 24 28 0.13024 25 27 -0.11397 25 28 -0.11753 10 Singlet-A 9.2220 134.44 0.0319 0.000 20 26 0.15134 21 26 -0.10545 21 27 0.19119 22 26 0.15457 22 27 0.21804 23 28 0.53824 24 28 0.10230 11 Singlet-A 9.3392 132.76 0.0368 0.000 20 26 -0.13128 21 28 0.18767 23 27 0.45936 24 27 0.38242 25 28 -0.21607 12 Singlet-A 9.3711 132.31 0.0352 0.000 21 27 -0.13935 21 28 -0.17608 22 27 0.24366 22 28 0.21546 23 28 -0.13920 24 27 0.10627 24 28 0.51948 13 Singlet-A 9.3738 132.27 0.0085 0.000 20 26 -0.18761 21 27 0.36698 21 28 0.13374 22 27 -0.29294 22 28 0.36756 23 27 -0.15355 24 28 0.16913 14 Singlet-A 9.3869 132.08 0.0070 0.000 21 27 0.43368 22 27 0.14628 22 28 -0.29969 23 27 0.19885 23 28 -0.27809 24 28 0.11541 25 27 0.18993 25 28 0.10885 15 Singlet-A 9.4111 131.74 0.0027 0.000 20 26 -0.15690 21 28 0.48364 22 27 0.35540 23 27 -0.18511 23 28 -0.14220 24 27 -0.11347 25 28 -0.12210 16 Singlet-A 9.5474 129.86 0.0068 0.000 20 26 0.54982 21 28 0.32412 22 27 -0.21898 17 Singlet-A 9.9373 124.77 0.0711 0.000 19 26 0.63570 20 28 0.21281 18 Singlet-A 10.0017 123.96 0.0459 0.000 18 26 0.53036 20 27 -0.22185 21 29 0.11748 22 29 0.13824 25 29 0.21015 25 30 0.19374 19 Singlet-A 10.0427 123.46 0.0146 0.000 18 26 -0.16125 19 26 -0.15401 22 27 0.10933 22 29 0.12087 23 29 0.32522 24 29 -0.29732 25 29 0.38248 25 30 0.11639 20 Singlet-A 10.0812 122.99 0.0058 0.000 18 26 -0.18820 21 29 0.15062 22 28 0.10045 22 29 0.37653 24 27 -0.10688 24 29 0.44431 24 30 -0.12556 25 29 0.11879 PT1260S Sun Apr 23 00:02:15 2023 -19.12277 -19.12265 -19.12258 -19.12254 -19.12240 -1.02304 -1.01383 -1.01376 -0.99842 -0.99824 -0.53385 -0.53110 -0.53067 -0.53018 -0.52848 -0.42933 -0.42628 -0.39403 -0.39073 -0.37191 -0.32632 -0.32444 -0.32284 -0.32248 -0.31924 0.01206 0.05086 0.05139 0.08562 0.09023 0.11132 0.12607 0.13219 0.13435 0.14831 0.15462 0.16591 0.17094 0.18420 0.19317 0.19976 0.21841 0.21921 0.23003 0.23896 0.24686 0.25953 0.28706 0.29245 0.29964 0.30245 0.33295 0.35200 0.35872 0.40092 0.48076 0.49764 0.50314 0.52516 0.53752 0.58557 0.58799 0.59826 0.63692 0.64040 0.89174 0.94815 0.95324 0.96547 0.96668 0.98392 1.01341 1.01987 1.02338 1.02587 1.08356 1.08969 1.09426 1.09669 1.10847 1.20913 1.24259 1.26820 1.27842 1.29469 1.29973 1.30360 1.31794 1.34580 1.35185 1.38217 1.39139 1.41245 1.41833 1.43770 1.55104 1.59213 1.59818 1.62286 1.62733 1.68542 1.74746 1.75845 1.77852 1.80842 2.01770 2.02517 2.02696 2.03072 2.04509 2.26727 2.29987 2.30272 2.34601 2.34791 2.55793 2.56647 2.57169 2.57715 2.58789 2.69474 2.70264 2.73605 2.76249 2.76642 3.07312 3.08184 3.09687 3.10714 3.11189 3.11755 3.13171 3.14843 3.16231 3.17968 3.28952 3.29881 3.31033 3.32494 3.33990 3.64686 3.67358 3.70288 3.72188 3.73861 3.88210 3.89439 3.89922 3.90946 3.91546 4.97758 4.98686 4.98921 4.99213 5.00445 5.37848 5.38845 5.38927 5.40527 5.40866 5.64902 5.65398 5.65606 5.65921 5.67053 49.85809 49.86349 49.90682 49.90765 49.92479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.753474 0.317754 0.434936 0.318503 -0.754044 0.316883 -0.758411 0.320155 0.436626 0.440426 -0.751015 0.432621 -0.757133 0.318115 0.438058 -0.00000 -0.9964 -0.1046 1.7252 1.9950 -33.2706 -34.5286 -28.0650 -1.6302 -0.6338 6.0181 -1.3159 -2.5738 3.8897 -1.6302 -0.6338 6.0181 -18.7203 -1.5649 2.6849 -10.7159 2.3769 -14.6637 9.4003 -1.7045 28.8243 -10.7952 -575.0021 -596.6581 -38.0074 -8.1064 -18.8744 -21.1156 9.3924 -2.8368 8.3948 -174.4234 -82.2650 -78.5750 42.1359 16.7026 5.2289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BELVIS14 LAMSABHI 23-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3953344 RMSD=8.507e-09 PG=C01[X(H10O5)] 0 -0.7894241603 0.619718236 2.090174053 0 -1.3168210382 1.4252246688 2.1553556672 0 -1.2702330174 0.0441992073 1.4495575016 0 -2.2029017882 -1.8861481608 0.6945676009 0 1.6285749958 0.4942204885 -1.5862917882 0 1.4133535927 1.2985128996 -2.0743263636 0 -0.364394919 -1.3765548555 -1.8169030571 0 -0.8191505784 -1.2162243794 -2.6529138605 0 1.6536186846 0.7654611702 -0.6382715009 0 0.3376605544 -0.6857115422 -1.76688057 0 -2.0644980966 -1.0156794866 0.3016886533 0 -1.4618951256 -1.1680486599 -0.4638272931 0 1.6808256766 1.1953736372 1.0596150591 0 2.3120478171 0.647298416 1.5418966629 0 0.7999858118 0.9802861851 1.4479927364 Gaussian 16 23-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.7894,.6197,2.0902;-1.3168,1.4252,2.1554;-1.2702,.0442,1.4496;-2.2029,-1.8861,.6946;1.6286,.4942,-1.5863;1.4134,1.2985,-2.0743;-.3644,-1.3766,-1.8169;-.8192,-1.2162,-2.6529;1.6536,.7655,-.6383;.3377,-.6857,-1.7669;-2.0645,-1.0157,.3017;-1.4619,-1.168,-.4638;1.6808,1.1954,1.0596;2.312,.6473,1.5419;.8,.9803,1.448; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 202.9930988987 15 15 15 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0095952171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.986301 1.551629 0.000000 3.197656 3.726155 2.272910 0.000000 4.402144 4.852015 4.221610 5.054571 0.000000 4.759838 5.035883 4.603553 5.557530 0.965083 0.000000 4.408062 4.953375 3.675439 3.153931 2.743157 3.222211 0.000000 5.086104 5.508574 4.315370 3.683639 3.170909 3.412146 0.965102 0.000000 3.665258 4.130757 3.664445 4.866235 0.986378 1.550524 3.170139 3.755056 0.000000 4.225084 4.751557 3.669273 3.735536 1.758213 2.277890 0.986229 1.550713 2.260842 0.000000 2.738434 3.154856 1.752656 0.965000 4.413962 4.805870 2.740258 3.212598 4.228520 3.187197 0.000000 3.189240 3.688663 2.273174 1.551334 3.684301 4.116393 1.754650 2.282004 3.670874 2.273543 0.986084 0.000000 2.737803 3.199901 3.191552 4.971154 2.737731 3.147025 4.367162 5.084148 1.751680 3.651253 4.414823 4.217029 0.000000 3.149682 3.761674 3.633867 5.246055 3.205640 3.782698 4.747722 5.556398 2.280488 4.077147 4.843322 4.643389 0.965103 0.000000 1.751751 2.275786 2.272018 4.219174 3.182719 3.589460 4.191662 4.925819 2.264362 3.650302 3.674665 3.658757 0.986397 1.551138 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.486,-2.2663,.119;.596,-2.665,.9909;-.421,-1.8788,.1219;-2.4983,-1.4623,-.7012;.9612,2.1093,.2067;1.1152,2.3421,1.1306;-1.6848,1.552,-.2544;-2.2033,2.0418,.3958;1.4563,1.2678,.0658;-.7443,1.7719,-.0551;-2.0136,-1.1488,.0721;-1.9164,-.1762,-.0578;2.2969,-.2416,-.223;2.5979,-.2966,-1.1383;1.6523,-.9807,-.1165; 2.0315889 2.0224161 1.0431057 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 285 RedAO= T EigKep= 4.76D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.399290949185 -382.408785511670 -0.009494562485 -382.408828355900 -0.000042844229 -382.408836901291 -0.000008545392 -382.408841858724 -0.000004957433 -382.408841893404 -0.000000034680 -382.408841893462 -0.000000000058 -382.408841893549 -0.000000000087 -382.408841893555 -0.000000000006 -382.408841894 9 3.810422768106e+02 -1.310711609859e+03 3.442696837613e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415373414 LenY= 1415273748 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. PT438.300S Sun Apr 23 00:03:10 2023 -19.12256 -19.12243 -19.12236 -19.12232 -19.12219 -1.02209 -1.01285 -1.01278 -0.99736 -0.99718 -0.53275 -0.53005 -0.52958 -0.52909 -0.52741 -0.42944 -0.42637 -0.39427 -0.39094 -0.37231 -0.32660 -0.32473 -0.32317 -0.32269 -0.31958 0.01075 0.04933 0.04997 0.08319 0.08847 0.11032 0.12535 0.13128 0.13304 0.14713 0.15332 0.16460 0.16964 0.18249 0.19080 0.19690 0.21578 0.21643 0.22737 0.23626 0.24516 0.25688 0.28379 0.29036 0.29254 0.29898 0.32448 0.34225 0.34934 0.38525 0.45155 0.48139 0.48605 0.50429 0.51721 0.54004 0.55753 0.56084 0.56817 0.58127 0.59076 0.60915 0.62192 0.64628 0.66244 0.69744 0.70729 0.71672 0.74949 0.78563 0.79398 0.79842 0.80662 0.81980 0.84178 0.84333 0.85375 0.86041 0.86983 0.87205 0.91940 0.93961 0.94216 0.94929 0.95898 0.99213 1.01979 1.02975 1.03234 1.03598 1.05912 1.06784 1.07686 1.08991 1.10519 1.13612 1.14034 1.14188 1.15020 1.16009 1.18359 1.19871 1.21200 1.23174 1.24937 1.27239 1.29109 1.31594 1.31708 1.33794 1.36134 1.39398 1.48862 1.50887 1.52572 1.53345 1.55927 1.56527 1.57408 1.57559 1.59497 1.60721 1.62727 1.64760 1.75297 1.82220 1.84028 1.84567 1.89488 1.91929 2.19020 2.19324 2.22815 2.23538 2.23962 2.66665 2.68302 2.69201 2.74716 2.75573 2.76487 2.79455 2.81572 2.82694 2.87474 3.06679 3.09427 3.11719 3.13031 3.14222 3.14999 3.17277 3.20460 3.25505 3.27484 3.28269 3.31135 3.32117 3.36973 3.38091 3.40017 3.43049 3.43798 3.45856 3.46005 3.48963 3.50020 3.55941 3.57133 3.59984 3.77309 3.77773 3.78884 3.79336 3.85242 3.99722 4.00977 4.01850 4.02595 4.03423 4.11288 4.15965 4.19690 4.22749 4.26722 4.28686 4.29787 4.30134 4.30928 4.35080 4.61710 4.62280 4.63418 4.65618 4.65662 4.82278 4.82440 4.84394 4.84772 4.87079 5.04450 5.06310 5.08460 5.09220 5.11136 5.12648 5.12715 5.13699 5.14522 5.16459 5.26467 5.27620 5.27778 5.27949 5.28805 5.35713 5.36096 5.36705 5.41834 5.42050 5.44296 5.45312 5.45423 5.46672 5.46709 5.57683 5.57817 5.57896 5.57995 5.58560 5.64013 5.66811 5.67126 5.69315 5.69560 5.77216 5.78392 5.78791 5.90376 5.90929 6.90223 6.91556 6.97757 6.98424 6.99026 6.99257 6.99733 7.04498 7.04990 7.09595 14.38392 14.38530 14.38848 14.38974 14.39234 14.39725 14.40249 14.40402 14.40700 14.40958 14.42940 14.43246 14.44042 14.44297 14.45636 14.65653 14.65711 14.65923 14.66785 14.66978 15.05936 15.06102 15.06224 15.06420 15.06604 49.99682 50.00198 50.00547 50.00754 50.01100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.800145 0.297952 0.502134 0.298990 -0.798374 0.296132 -0.799195 0.296569 0.503610 0.502605 -0.800115 0.500823 -0.803948 0.298165 0.504798 -0.00000 -0.9471 -0.0996 1.6342 1.8914 -32.8952 -34.0882 -27.9219 -1.5622 -0.5951 5.7626 -1.2601 -2.4531 3.7132 -1.5622 -0.5951 5.7626 -18.0403 -1.4399 2.5769 -10.3427 2.2931 -14.2887 9.1263 -1.6781 27.8837 -10.4536 -571.4132 -592.1140 -37.5276 -7.7727 -18.2691 -20.5172 9.0037 -2.7505 8.0555 -173.5984 -81.4969 -77.9338 40.7996 16.2475 5.1257 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BELVIS14 LAMSABHI 23-Apr-2023 0 Single Point 5H2O-solo/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.4088419 RMSD=1.104e-09 Dipole=-0.5993259,0.2982921,-0.3248867 Quadrupole=-2.7867276,0.4023393,2.3843883,0.1380477,2.7812865,-3.3544205 PG=C01 [X(H10O5)] 0 -0.7894241603 0.619718236 2.090174053 0 -1.3168210382 1.4252246688 2.1553556672 0 -1.2702330174 0.0441992073 1.4495575016 0 -2.2029017882 -1.8861481608 0.6945676009 0 1.6285749958 0.4942204885 -1.5862917882 0 1.4133535927 1.2985128996 -2.0743263636 0 -0.364394919 -1.3765548555 -1.8169030571 0 -0.8191505784 -1.2162243794 -2.6529138605 0 1.6536186846 0.7654611702 -0.6382715009 0 0.3376605544 -0.6857115422 -1.76688057 0 -2.0644980966 -1.0156794866 0.3016886533 0 -1.4618951256 -1.1680486599 -0.4638272931 0 1.6808256766 1.1953736372 1.0596150591 0 2.3120478171 0.647298416 1.5418966629 0 0.7999858118 0.9802861851 1.4479927364