Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF109 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:-1.2458,2.6419,-.6856;-1.0638,3.4216,-.1531;-.3639,2.252,-.8544;2.6023,-2.2275,.5857;1.1417,1.29,-.9326;1.9644,1.7463,-1.1348;-1.9902,-1.4208,-.5584;-1.9101,-.6903,.0985;1.2197,1.0021,.0039;-1.9837,-2.2236,-.0286;1.6496,-2.2123,.7214;1.2757,-2.0217,-.1718;.5346,-1.444,-1.6337;-.3943,-1.4439,-1.3122;.806,-.5139,-1.5606;1.0686,.2562,1.5903;1.3239,-.6747,1.3753;1.6649,.5482,2.2865;-1.704,.6303,1.2086;-1.6472,1.375,.577;-.78,.4937,1.4823; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071424/Gau-21401.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071424/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF109 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 1 1 1 3 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 21 20 21 0.9616 0.9788 1.8332 1.7884 0.9624 0.9623 0.9829 0.9856 0.9618 1.7652 1.7375 1.7595 0.9868 1.7023 1.7379 0.9829 0.9716 0.989 0.962 1.8669 0.978 0.9734 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 2 2 3 3 3 6 8 8 10 4 4 12 12 12 14 9 9 9 17 17 18 8 8 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 21 18 21 21 20 21 21 104.361 102.7296 92.3366 118.2859 100.533 105.7346 104.5318 102.7582 102.6039 104.5109 104.9394 95.7822 97.347 97.8032 103.8473 100.4139 118.0692 88.7932 106.4469 111.2705 128.0979 99.9645 100.6943 103.4879 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 5 11 7 11 1 16 1 7 5 11 7 11 1 16 3 8 9 12 14 17 20 21 3 8 9 12 14 17 20 21 5 19 16 13 13 16 19 19 5 19 16 13 13 16 19 19 7 4 2 9 1 7 9 2 7 4 2 9 1 7 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.7674 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 178.4897 178.7592 171.5533 178.863 172.3744 169.8815 173.0416 186.7318 177.5492 166.9933 183.7552 173.6671 187.3338 182.2991 168.4772 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 2 2 20 20 2 2 3 3 3 3 3 6 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 4 12 12 12 9 9 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 9 6 9 8 21 8 21 17 18 21 17 18 21 12 15 12 15 20 21 20 21 14 15 14 15 9 18 21 9 18 21 8 20 8 20 8 20 -44.6809 68.9757 -146.4901 -32.8335 -176.6661 -74.6969 -72.185 29.7842 136.6754 -107.509 25.787 -97.6594 18.1562 151.4522 68.3338 -30.5385 -39.2276 -138.0999 175.4854 69.8644 68.869 -36.752 -177.6571 -73.1077 -72.0552 32.4942 76.2831 -46.6033 166.5135 -29.3993 -152.2856 60.8312 76.3275 -24.5692 -22.8034 -123.7 -160.3289 98.7745 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 364 245 392.2811571348 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= 2.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00186 0.00259 0.00281 0.00362 0.00453 0.00493 0.00631 0.00771 0.01253 0.01399 0.01487 0.01579 0.02015 0.02721 0.03512 0.03782 0.03914 0.04062 0.04521 0.04865 0.05208 0.05538 0.05704 0.05981 0.06063 0.06197 0.06231 0.06470 0.06880 0.06975 0.07259 0.07418 0.07512 0.08326 0.08913 0.09522 0.09638 0.09834 0.10273 0.12054 0.13859 0.46387 0.47169 0.48274 0.48797 0.49173 0.49831 0.50809 0.52302 0.54932 0.55011 0.55053 0.55107 0.55622 0.58163 0.96064 -1.56124777e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82350 1.85471 3.49606 3.40220 1.82384 1.82401 1.85779 1.86476 1.82383 3.41738 3.34344 3.39113 1.86520 3.35117 3.35681 1.85661 1.84721 1.86303 1.82317 3.48736 1.85122 1.84814 1.83468 1.94075 1.59678 2.10835 1.80424 1.85256 1.83433 1.72853 1.90315 1.83642 1.94962 1.66161 1.71876 1.72085 1.82232 1.78619 2.14994 1.50144 1.86275 1.95174 2.16697 1.75880 1.79616 1.81462 2.92615 3.10832 3.11886 3.00268 3.10179 2.93492 2.96838 3.05700 3.24349 3.04497 2.85005 3.24941 3.03865 3.28093 3.22434 3.01147 -0.70521 1.36198 -2.62638 -0.55919 3.03811 -1.42360 -1.40268 0.41880 2.38351 -1.79029 0.44713 -1.59985 0.50953 2.74696 1.20691 -0.53945 -0.68895 -2.43531 -3.08429 1.33934 1.23853 -0.62103 2.96601 -1.47860 -1.34783 0.49074 1.37957 -0.90399 2.90401 -0.48472 -2.76828 1.03971 1.39038 -0.40627 -0.36663 -2.16328 -2.67896 1.80758 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00063 0.00017 -0.00003 -0.00001 -0.00007 0.00000 -0.00003 -0.00010 -0.00042 0.00091 -0.00004 0.00014 -0.00001 0.00004 0.00014 -0.00008 -0.00002 0.00016 0.00005 -0.00001 0.00018 0.00036 0.00009 -0.00011 0.00003 0.00009 0.00012 -0.00040 -0.00033 0.00019 -0.00039 -0.00018 -0.00037 -0.00026 -0.00003 0.00016 0.00044 0.00014 0.00019 -0.00011 -0.00070 -0.00042 0.00004 0.00001 -0.00022 0.00039 0.00003 0.00045 0.00007 -0.00011 0.00053 -0.00020 0.00006 0.00031 -0.00068 0.00018 0.00030 0.00018 0.00014 -0.00033 0.00020 0.00033 -0.00017 -0.00004 -0.00053 -0.00052 -0.00018 -0.00017 -0.00044 0.00025 -0.00034 -0.00028 0.00042 -0.00018 0.00006 0.00037 0.00013 0.00044 -0.00071 -0.00066 -0.00031 -0.00026 0.00027 0.00016 -0.00009 -0.00020 0.00032 -0.00041 0.00046 0.00028 -0.00046 0.00042 -0.00000 0.00049 -0.00019 0.00031 0.00037 0.00087 -0.00001 -0.00001 -0.00027 -0.00012 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00007 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 -0.00035 -0.00000 0.00002 -0.00007 0.00006 0.00018 0.00005 0.00036 -0.00005 -0.00001 0.00019 -0.00017 -0.00005 -0.00014 0.00032 0.00004 0.00021 -0.00004 0.00016 0.00010 0.00000 0.00002 -0.00010 -0.00014 0.00011 0.00014 0.00001 0.00005 -0.00034 -0.00047 -0.00034 -0.00001 -0.00013 -0.00029 0.00026 0.00023 -0.00009 -0.00005 0.00014 -0.00017 0.00019 0.00017 0.00021 0.00000 0.00022 -0.00010 0.00012 -0.00005 0.00008 -0.00008 0.00004 -0.00022 0.00018 -0.00008 -0.00004 0.00036 0.00010 0.00018 -0.00002 0.00018 -0.00002 0.00008 0.00002 0.00027 0.00022 -0.00005 -0.00008 -0.00016 -0.00019 0.00012 -0.00010 0.00012 0.00008 -0.00015 0.00007 -0.00004 -0.00025 -0.00025 -0.00046 0.00010 -0.00011 -0.00003 -0.00004 -0.00090 0.00005 -0.00004 -0.00001 -0.00009 -0.00001 -0.00003 -0.00012 -0.00034 0.00090 -0.00005 0.00014 -0.00004 0.00002 0.00009 -0.00009 -0.00003 -0.00020 0.00005 0.00001 0.00012 0.00042 0.00027 -0.00005 0.00040 0.00004 0.00011 -0.00021 -0.00050 0.00014 -0.00053 0.00014 -0.00034 -0.00004 -0.00008 0.00032 0.00054 0.00014 0.00021 -0.00021 -0.00084 -0.00030 0.00018 0.00002 -0.00017 0.00005 -0.00043 0.00011 0.00006 -0.00024 0.00024 0.00006 0.00029 0.00023 -0.00073 0.00031 0.00013 0.00037 0.00031 -0.00012 0.00021 0.00056 -0.00027 0.00008 -0.00057 -0.00044 -0.00026 -0.00013 -0.00066 0.00043 -0.00042 -0.00032 0.00078 -0.00008 0.00024 0.00035 0.00031 0.00042 -0.00063 -0.00063 -0.00004 -0.00004 0.00022 0.00007 -0.00025 -0.00039 0.00044 -0.00051 0.00058 0.00035 -0.00060 0.00049 -0.00004 0.00025 -0.00045 -0.00016 0.00047 0.00076 1.82347 1.85467 3.49516 3.40225 1.82380 1.82399 1.85770 1.86475 1.82380 3.41727 3.34309 3.39203 1.86515 3.35131 3.35677 1.85663 1.84730 1.86294 1.82314 3.48716 1.85127 1.84815 1.83479 1.94117 1.59705 2.10829 1.80464 1.85261 1.83444 1.72832 1.90266 1.83656 1.94909 1.66175 1.71842 1.72081 1.82225 1.78651 2.15049 1.50158 1.86296 1.95154 2.16613 1.75850 1.79634 1.81464 2.92598 3.10837 3.11842 3.00279 3.10186 2.93468 2.96861 3.05706 3.24378 3.04519 2.84932 3.24973 3.03878 3.28130 3.22465 3.01134 -0.70500 1.36254 -2.62665 -0.55911 3.03753 -1.42404 -1.40294 0.41867 2.38284 -1.78986 0.44671 -1.60017 0.51031 2.74688 1.20715 -0.53911 -0.68865 -2.43490 -3.08492 1.33870 1.23849 -0.62107 2.96623 -1.47853 -1.34808 0.49035 1.38002 -0.90450 2.90459 -0.48437 -2.76889 1.04020 1.39033 -0.40603 -0.36707 -2.16344 -2.67849 1.80834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001500 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.784466e-08 Optimization completed. -- 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 1 1 1 3 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 21 20 21 0.965 0.9815 1.85 1.8004 0.9651 0.9652 0.9831 0.9868 0.9651 1.8084 1.7693 1.7945 0.987 1.7734 1.7763 0.9825 0.9775 0.9859 0.9648 1.8454 0.9796 0.978 -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 2 2 3 3 3 6 8 8 10 4 4 12 12 12 14 9 9 9 17 17 18 8 8 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 21 18 21 21 20 21 21 105.1192 111.1969 91.4888 120.7993 103.3756 106.1441 105.0993 99.0375 109.0426 105.2192 111.7051 95.2032 98.4777 98.5975 104.4115 102.3412 123.1828 86.0261 106.7276 111.8267 124.1582 100.7719 102.9125 103.9703 -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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 7 5 11 7 11 1 16 1 7 5 11 7 11 1 3 8 9 12 14 17 20 21 3 8 9 12 14 17 20 5 19 16 13 13 16 19 19 5 19 16 13 13 16 19 7 4 2 9 1 7 9 2 7 4 2 9 1 7 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.6559 -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 = 0.0 178.0936 178.6973 172.0409 177.7196 168.1584 170.0755 175.1534 185.8382 174.4637 163.2956 186.1777 174.1021 187.9837 184.7412 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 2 2 20 20 2 2 3 3 3 3 3 6 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 4 12 12 12 9 9 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 6 9 6 9 8 21 8 21 17 18 21 17 18 21 12 15 12 15 20 21 20 21 14 15 14 15 9 18 21 9 18 21 8 20 8 20 8 -40.4054 78.0356 -150.4804 -32.0393 174.0706 -81.5663 -80.3677 23.9954 136.5651 -102.5762 25.6189 -91.6646 29.1941 157.3892 69.1507 -30.9085 -39.4741 -139.5332 -176.7168 76.7384 70.9623 -35.5825 169.94 -84.7176 -77.225 28.1173 79.0438 -51.7945 166.3874 -27.7726 -158.6109 59.5711 79.6627 -23.2778 -21.0062 -123.9467 -153.493 -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 1 Grimme-D3(BJ) -0.0185769074 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:-1.2458,2.6419,-.6856;-1.0638,3.4216,-.1531;-.3639,2.252,-.8544;2.6023,-2.2274,.5857;1.1417,1.29,-.9326;1.9644,1.7463,-1.1348;-1.9902,-1.4208,-.5584;-1.9101,-.6903,.0985;1.2197,1.0021,.0039;-1.9837,-2.2236,-.0286;1.6496,-2.2123,.7214;1.2757,-2.0217,-.1718;.5346,-1.444,-1.6337;-.3943,-1.4439,-1.3122;.806,-.5139,-1.5606;1.0686,.2562,1.5903;1.3239,-.6747,1.3753;1.6649,.5482,2.2865;-1.704,.6303,1.2086;-1.6472,1.375,.5771;-.78,.4937,1.4823; 0.000000 0.961612 0.000000 0.978834 1.532885 0.000000 6.335184 6.774841 5.562220 0.000000 2.754720 3.164767 1.788423 4.100150 0.000000 3.362872 3.597290 2.399055 4.376971 0.962277 0.000000 4.132302 4.946879 4.027653 4.801140 4.158986 5.099197 0.000000 3.487113 4.205679 3.457759 4.791875 3.781298 4.740250 0.985630 0.000000 3.040277 3.330718 2.192535 3.560854 0.982894 1.550817 4.060814 3.559366 0.000000 4.964781 5.721013 4.830796 4.627013 4.788585 5.707135 0.961848 1.540250 4.546203 0.000000 5.824614 6.314156 5.144675 0.962413 3.906371 4.383491 3.938619 3.921236 3.321381 3.709980 0.000000 5.326489 5.924874 4.628129 1.541420 3.400674 3.949701 3.343169 3.463383 3.029422 3.268807 0.986815 0.000000 4.556626 5.331161 3.882649 3.132916 2.886989 3.531478 2.744338 3.089480 3.022296 3.086422 2.716624 1.737927 0.000000 4.220370 5.046331 3.724302 3.632590 3.158729 3.971464 1.765154 2.203556 3.212486 2.186751 2.983879 2.103194 0.982924 0.000000 3.864539 4.578873 3.085119 3.281657 1.939377 2.575255 3.105745 3.187611 2.217426 3.612818 2.967038 2.103069 0.971594 1.538592 0.000000 4.028391 4.196037 3.465894 3.087082 2.727531 3.232523 4.097041 3.463282 1.759529 4.252883 2.680699 2.887376 3.683786 3.668156 3.254277 0.000000 4.674451 4.981691 4.047990 2.160711 3.036398 3.545715 3.908822 3.476947 2.168665 3.912811 1.702275 2.051833 3.204469 3.281214 2.985488 0.988979 0.000000 4.657129 4.653364 4.109070 3.387597 3.344645 3.637337 5.032906 4.370584 2.369456 5.133704 3.173370 3.577600 4.540309 4.599956 4.082366 0.962002 1.562773 0.000000 2.800796 3.171009 2.946478 5.205714 3.621863 4.493781 2.722377 1.737537 3.183997 3.123092 4.423224 4.221097 4.170465 3.517454 3.908700 2.823676 3.301400 3.538092 0.000000 1.833185 2.249919 2.113054 5.570962 3.172366 4.013923 3.036993 2.136287 2.947323 3.664651 4.874237 4.543303 4.194515 3.617355 3.762385 3.107057 3.696705 3.817765 0.978044 0.000000 3.087315 3.365657 2.953807 4.432664 3.187249 3.993696 3.048685 2.143400 2.538286 3.333996 3.715439 3.645443 3.897713 3.422359 3.576277 1.866902 2.408940 2.574299 0.973364 1.532348 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:2.9436,-.2098,-.5392;3.4886,-.8556,-.0803;2.1703,-.7226,-.851;-3.2724,-1.1857,.1981;.5828,-1.484,-1.1653;.5684,-2.3733,-1.5326;-.1746,2.4688,-.1169;.3725,1.9118,.4847;.2395,-1.5687,-.2483;-.8992,2.7793,.4341;-2.7829,-.416,.5052;-2.3754,-.0403,-.3112;-1.4142,.5474,-1.6345;-.9609,1.2717,-1.1487;-.7579,-.1689,-1.6492;-.4196,-1.3421,1.3673;-1.3361,-1.0432,1.1462;-.514,-2.1163,1.9304;1.3351,.867,1.4851;1.9837,.5509,.8248;.7313,.1109,1.5902; 1.3797125 0.9547898 0.8620767 -19.12921 -19.12811 -19.12374 -19.12260 -19.12009 -19.11450 -19.11367 -1.03096 -1.01961 -1.01648 -1.01163 -1.00893 -0.99565 -0.99367 -0.54822 -0.53849 -0.53065 -0.52925 -0.52647 -0.52269 -0.52121 -0.43348 -0.42497 -0.41148 -0.40098 -0.39778 -0.39222 -0.37744 -0.33072 -0.32759 -0.32343 -0.32179 -0.32058 -0.31710 -0.31315 0.00792 0.04552 0.05122 0.06342 0.07920 0.10160 0.10456 0.11063 0.11712 0.13749 0.14059 0.14931 0.15519 0.16083 0.16324 0.17566 0.18010 0.18692 0.19674 0.20583 0.20719 0.22395 0.22861 0.23553 0.24473 0.25177 0.26297 0.26796 0.27223 0.27827 0.28154 0.28489 0.28771 0.29580 0.30760 0.36816 0.37816 0.40105 0.43146 0.44931 0.47091 0.47774 0.51421 0.52180 0.53120 0.53719 0.54901 0.55930 0.56884 0.57232 0.59937 0.61130 0.62263 0.65173 0.66130 0.68141 0.90719 0.93014 0.95116 0.97234 0.97591 0.99551 1.00473 1.02044 1.03361 1.03890 1.04107 1.05807 1.07068 1.07381 1.08084 1.08965 1.09172 1.10168 1.11227 1.13064 1.14352 1.22909 1.23036 1.25003 1.25989 1.26811 1.28190 1.30844 1.32150 1.33877 1.36113 1.37387 1.37984 1.38844 1.41584 1.44129 1.44945 1.45614 1.46825 1.48104 1.52889 1.55826 1.56898 1.59935 1.61779 1.62286 1.64541 1.65417 1.69124 1.71246 1.72030 1.75533 1.76033 1.78220 1.81254 1.84433 2.02382 2.02964 2.03755 2.04036 2.06758 2.21656 2.25671 2.30253 2.32357 2.33346 2.35589 2.37434 2.44862 2.46548 2.56481 2.57562 2.61474 2.62544 2.64121 2.69776 2.71468 2.72890 2.73269 2.75876 2.77884 2.78786 2.81437 2.84995 3.05798 3.07669 3.08724 3.10093 3.10898 3.11530 3.12285 3.13433 3.14453 3.15555 3.16641 3.18440 3.19237 3.21379 3.29221 3.30878 3.31377 3.32908 3.34056 3.36868 3.37355 3.68628 3.69744 3.71563 3.72111 3.73338 3.75111 3.76432 3.90291 3.90794 3.92191 3.92639 3.94026 3.94776 3.95079 5.00344 5.01181 5.01538 5.02098 5.03335 5.06298 5.07473 5.36746 5.38709 5.40675 5.42726 5.44182 5.47276 5.50335 5.65694 5.66746 5.67676 5.68557 5.69072 5.72768 5.74026 49.87563 49.88254 49.90476 49.90932 49.93739 49.94114 49.98057 1-A. -1.5739 -9.9123 2.2142 10.2779 -50.0624 -36.1610 -55.8043 -4.2812 -2.2221 2.0567 -2.7199 11.1816 -8.4617 -4.2812 -2.2221 2.0567 3.1352 -54.4759 9.2050 -17.7722 -42.4842 9.1782 -1.2952 -28.0043 9.5937 -4.2061 -857.2054 -468.0041 -435.1625 -6.3879 60.0100 -37.8649 29.6472 -43.8893 -10.0998 -180.1383 -271.7278 -118.8757 -0.9674 -28.2380 -0.9356 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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0452;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; 0.000000 0.964954 0.000000 0.981472 1.545468 0.000000 6.503701 7.099208 5.753750 0.000000 2.763842 3.232433 1.800368 4.281354 0.000000 3.415984 3.712006 2.439785 4.547720 0.965223 0.000000 4.129887 5.018562 4.098550 4.908746 4.261541 5.186793 0.000000 3.517408 4.327280 3.540936 4.883398 3.861186 4.820311 0.986787 0.000000 3.094097 3.484259 2.242029 3.773591 0.983098 1.557509 4.213916 3.685285 0.000000 4.995326 5.846422 4.945232 4.815790 4.957671 5.866689 0.965129 1.549644 4.776470 0.000000 5.881245 6.516769 5.221498 0.965134 3.960636 4.420536 4.031487 3.972508 3.408499 3.910891 0.000000 5.332280 6.049844 4.660013 1.551078 3.418521 3.933842 3.444691 3.511276 3.080951 3.483067 0.987023 0.000000 4.427387 5.273012 3.798534 3.210554 2.838991 3.444649 2.787143 3.069621 3.017825 3.228769 2.753817 1.776346 0.000000 4.139345 5.039874 3.701828 3.702153 3.175257 3.955965 1.808401 2.191960 3.275226 2.310995 3.026993 2.152961 0.982476 0.000000 3.712687 4.492435 2.970981 3.429190 1.874178 2.493003 3.144711 3.160728 2.184766 3.742139 3.021278 2.151759 0.977502 1.548810 0.000000 4.136159 4.466396 3.561595 3.255512 2.754365 3.284144 4.237849 3.575640 1.794508 4.479510 2.739733 2.915606 3.683475 3.720502 3.227115 0.000000 4.773672 5.230687 4.146617 2.311329 3.080170 3.588122 4.081330 3.605720 2.224515 4.184637 1.773360 2.106299 3.255370 3.377254 3.016260 0.985875 0.000000 4.784145 4.956409 4.233425 3.634195 3.440477 3.792564 5.144298 4.441752 2.458899 5.323290 3.275955 3.650635 4.589035 4.671207 4.117443 0.964780 1.565336 0.000000 2.817919 3.320465 2.949451 5.263536 3.564975 4.470160 2.752761 1.769270 3.157659 3.189587 4.409341 4.182261 4.053706 3.446750 3.746422 2.816343 3.304265 3.480012 0.000000 1.850034 2.375863 2.116664 5.675096 3.134008 4.013992 3.064226 2.176661 2.943857 3.721443 4.890756 4.527299 4.080317 3.551739 3.604766 3.139623 3.735759 3.818857 0.979622 0.000000 3.118979 3.560090 2.956907 4.496934 3.105411 3.948355 3.110108 2.204569 2.483319 3.462892 3.700252 3.593929 3.772015 3.355021 3.400894 1.845432 2.393836 2.517097 0.977995 1.542312 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:2.957,-.2039,-.48;3.6145,-.8355,-.1637;2.2113,-.7524,-.8061;-3.4812,-.9916,-.0036;.6106,-1.4982,-1.1569;.55,-2.3452,-1.6158;-.0853,2.5528,-.0318;.3799,1.9396,.5857;.2266,-1.6432,-.2636;-.7799,2.9636,.4976;-2.8629,-.3434,.3555;-2.3709,.0058,-.4256;-1.2351,.6006,-1.6551;-.8306,1.3311,-1.1374;-.5787,-.1223,-1.6096;-.5487,-1.4298,1.3407;-1.4536,-1.1225,1.0982;-.6601,-2.1497,1.9732;1.2426,.7333,1.5505;1.9309,.4482,.9144;.6162,-.0174,1.5727; 1.3460504 0.9527028 0.8471357 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= 2.69D-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 -6.19233316e-01 -3.89981814e+00 8.71113735e-01 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 -0.003070836 -0.001121487 -0.000902175 -0.000122326 0.003643066 0.001564909 0.002916756 -0.001552011 -0.000825620 0.003352293 -0.001014407 0.000148074 -0.002072743 -0.001466897 -0.001774536 0.002369446 0.001444536 -0.001157922 -0.000573693 0.000158374 -0.002991393 -0.000243112 0.001384661 0.001327234 -0.000030533 -0.000509991 0.001970740 -0.000810549 -0.003328696 0.001670093 -0.001102968 -0.001694347 0.001558691 -0.000547476 0.000011951 -0.001643849 0.000679913 -0.002277260 -0.001570397 -0.001736115 0.000000624 0.000093113 0.001136838 0.004028058 0.000060634 -0.002360120 0.000842367 -0.000773270 0.000173215 -0.000431402 0.000434366 0.001351919 0.001140917 0.002304917 -0.002680791 -0.000680218 0.001118602 -0.000309829 0.001935268 -0.001624592 0.003680712 -0.000513105 0.001012381 0.004028058 0.001716372 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361137221728 -535.361137971408 -0.000000749680 -535.361137962097 0.000000009311 -535.361137987408 -0.000000025310 -535.361137987584 -0.000000000177 -535.361137987603 -0.000000000019 -535.361137988 6 5.335128136143e+02 -2.044928589053e+03 5.865700146103e+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) PT4792.400S Mon Apr 24 15:38:46 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 -0.735688 0.315727 0.410840 0.317468 -0.722102 0.334223 -0.735449 0.411245 0.402824 0.305499 -0.744197 0.423176 -0.767997 0.409640 0.358061 -0.767345 0.423692 0.348119 -0.746440 0.384679 0.374028 -0.00000 -19.13207 -19.13131 -19.12353 -19.12307 -19.12059 -19.11384 -19.11277 -1.02977 -1.01785 -1.01385 -1.01123 -1.00766 -0.99448 -0.99214 -0.54972 -0.53993 -0.53213 -0.52813 -0.52555 -0.52248 -0.51947 -0.43340 -0.42340 -0.40965 -0.39778 -0.39594 -0.39068 -0.37442 -0.33248 -0.32899 -0.32351 -0.32179 -0.32084 -0.31619 -0.31297 0.00762 0.04534 0.05007 0.06266 0.07640 0.10117 0.10464 0.11132 0.11658 0.13513 0.13952 0.14878 0.15550 0.16177 0.16263 0.17134 0.17812 0.18581 0.19223 0.20444 0.20796 0.22421 0.22774 0.22884 0.24777 0.25129 0.26013 0.26496 0.27055 0.27312 0.27781 0.28332 0.28866 0.28972 0.31302 0.35498 0.36491 0.39322 0.41221 0.44269 0.47253 0.47407 0.50599 0.51458 0.53163 0.53671 0.54971 0.56351 0.57134 0.57495 0.59239 0.60560 0.62634 0.64778 0.65527 0.67368 0.91294 0.93407 0.95828 0.97889 0.98342 0.99925 1.00494 1.02430 1.02774 1.03650 1.04594 1.06088 1.06456 1.07292 1.08087 1.08417 1.09220 1.09621 1.11399 1.11916 1.13859 1.22734 1.23242 1.25249 1.25976 1.27283 1.28418 1.29536 1.31758 1.33179 1.36095 1.36743 1.36886 1.37800 1.40690 1.42764 1.43511 1.44563 1.45437 1.47363 1.52135 1.56181 1.57304 1.59400 1.61035 1.62208 1.63407 1.65587 1.68524 1.70731 1.72731 1.75677 1.76073 1.79571 1.80471 1.83997 2.02583 2.02762 2.03430 2.03691 2.05927 2.20147 2.26321 2.28595 2.29831 2.32683 2.33808 2.35976 2.42220 2.43832 2.54111 2.56607 2.57926 2.58696 2.59643 2.68066 2.68811 2.71687 2.71862 2.74910 2.76369 2.77466 2.79786 2.84089 3.06013 3.07629 3.08156 3.08784 3.10546 3.11238 3.12060 3.13443 3.14003 3.15012 3.15594 3.17933 3.18661 3.20563 3.28553 3.30434 3.30859 3.32477 3.33544 3.35905 3.36674 3.68500 3.69979 3.70816 3.71990 3.73022 3.74342 3.75147 3.89948 3.90600 3.91055 3.91893 3.93149 3.93859 3.94575 5.00059 5.00350 5.00836 5.01344 5.02948 5.05860 5.06562 5.34591 5.37245 5.39605 5.42521 5.43921 5.47310 5.49267 5.64670 5.65071 5.66167 5.67495 5.67926 5.73070 5.73740 49.86815 49.87265 49.89859 49.90542 49.92905 49.93366 49.96711 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 -0.740175 0.322797 0.404058 0.321837 -0.704941 0.338676 -0.733524 0.401789 0.385836 0.310079 -0.738641 0.408815 -0.776097 0.408539 0.369747 -0.751584 0.406711 0.352078 -0.751007 0.378944 0.386064 -0.00000 -6.70696284e-01 -3.80242832e+00 6.83832370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7047 -9.6648 1.7381 9.9667 -45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316 -0.2678 9.5904 -9.3227 -4.5074 -2.8177 3.2316 2.5774 -46.4412 8.8562 -17.6947 -45.3533 2.5509 -3.4738 -30.1690 10.5096 -1.9148 -755.8056 -474.3046 -435.4858 -7.4473 56.4133 -46.2977 36.3658 -48.8351 -7.8386 -190.3712 -260.1824 -113.9294 5.1552 -27.9932 1.7374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.361138 7.886E-9 1.592E-5 1.8898101,5.0571399,-6.94695,5.2768209,1.3077214,-1.6105167 C01 [X(H14O7)] 3.3127435 1.4491233 1.5171333 0.000006679 -0.000021196 0.000024053 0.000002643 -0.000008060 -0.000000879 -0.000004662 0.000012534 -0.000024044 -0.000002513 0.000018570 0.000001669 -0.000028518 0.000005530 0.000036557 -0.000008950 -0.000002137 -0.000001807 -0.000020451 0.000009870 0.000014233 -0.000008825 0.000003093 0.000002626 0.000023951 0.000000715 -0.000047761 0.000015055 0.000003422 0.000000396 -0.000017577 -0.000004930 -0.000026745 0.000003417 -0.000025856 0.000004727 0.000004112 0.000025589 0.000010572 0.000009547 -0.000004735 0.000006305 -0.000017689 -0.000019741 -0.000009125 0.000022500 -0.000028583 -0.000006653 0.000002980 0.000017647 0.000020915 -0.000010851 0.000004260 -0.000006239 0.000011872 -0.000014798 -0.000000634 -0.000004858 0.000016232 -0.000014176 0.000022139 0.000012574 0.000016011 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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0453;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF109 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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0452;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; Optimization 7H2O-solo/ CONF109 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/CONF109/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 1 1 1 3 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 21 20 21 0.965 0.9815 1.85 1.8004 0.9651 0.9652 0.9831 0.9868 0.9651 1.8084 1.7693 1.7945 0.987 1.7734 1.7763 0.9825 0.9775 0.9859 0.9648 1.8454 0.9796 0.978 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 2 2 3 3 3 6 8 8 10 4 4 12 12 12 14 9 9 9 17 17 18 8 8 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 20 20 6 9 9 10 14 14 12 17 17 14 15 15 17 18 21 18 21 21 20 21 21 105.1192 111.1969 91.4888 120.7993 103.3756 106.1441 105.0993 99.0375 109.0426 105.2192 111.7051 95.2032 98.4777 98.5975 104.4115 102.3412 123.1828 86.0261 106.7276 111.8267 124.1582 100.7719 102.9125 103.9703 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 7 5 11 7 11 1 16 1 7 5 11 7 11 1 16 3 8 9 12 14 17 20 21 3 8 9 12 14 17 20 21 5 19 16 13 13 16 19 19 5 19 16 13 13 16 19 19 7 4 2 9 1 7 9 2 7 4 2 9 1 7 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.6559 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 178.0936 178.6973 172.0409 177.7196 168.1584 170.0755 175.1534 185.8382 174.4637 163.2956 186.1777 174.1021 187.9837 184.7412 172.5444 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 2 2 20 20 2 2 3 3 3 3 3 6 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 4 12 12 12 9 9 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 5 5 5 5 19 19 19 19 16 16 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 6 9 6 9 8 21 8 21 17 18 21 17 18 21 12 15 12 15 20 21 20 21 14 15 14 15 9 18 21 9 18 21 8 20 8 20 8 20 -40.4054 78.0356 -150.4804 -32.0393 174.0706 -81.5663 -80.3677 23.9954 136.5651 -102.5762 25.6189 -91.6646 29.1941 157.3892 69.1507 -30.9085 -39.4741 -139.5332 -176.7168 76.7384 70.9623 -35.5825 169.94 -84.7176 -77.225 28.1173 79.0438 -51.7945 166.3874 -27.7726 -158.6109 59.5711 79.6627 -23.2778 -21.0062 -123.9467 -153.493 103.5665 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. 0.00084 0.00091 0.00126 0.00142 0.00160 0.00219 0.00305 0.00354 0.00400 0.00473 0.00565 0.00647 0.00741 0.00776 0.00851 0.00974 0.00995 0.01053 0.01136 0.01179 0.01220 0.01245 0.01339 0.01415 0.01462 0.01610 0.01651 0.01685 0.01898 0.01959 0.02062 0.02193 0.02271 0.03227 0.04476 0.05232 0.05488 0.05713 0.06079 0.06582 0.07224 0.08426 0.28225 0.42980 0.43286 0.43583 0.44532 0.45265 0.45392 0.46362 0.46960 0.48051 0.52663 0.52670 0.52689 0.52714 0.52851 Angle between quadratic step and forces= 61.81 degrees. 1 2 3 0.00199425 0.00000369 0.00000000 0.00000306 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82350 1.85471 3.49606 3.40220 1.82384 1.82401 1.85779 1.86476 1.82383 3.41738 3.34344 3.39113 1.86520 3.35117 3.35681 1.85661 1.84721 1.86303 1.82317 3.48736 1.85122 1.84814 1.83468 1.94075 1.59678 2.10835 1.80424 1.85256 1.83433 1.72853 1.90315 1.83642 1.94962 1.66161 1.71876 1.72085 1.82232 1.78619 2.14994 1.50144 1.86275 1.95174 2.16697 1.75880 1.79616 1.81462 2.92615 3.10832 3.11886 3.00268 3.10179 2.93492 2.96838 3.05700 3.24349 3.04497 2.85005 3.24941 3.03865 3.28093 3.22434 3.01147 -0.70521 1.36198 -2.62638 -0.55919 3.03811 -1.42360 -1.40268 0.41880 2.38351 -1.79029 0.44713 -1.59985 0.50953 2.74696 1.20691 -0.53945 -0.68895 -2.43531 -3.08429 1.33934 1.23853 -0.62103 2.96601 -1.47860 -1.34783 0.49074 1.37957 -0.90399 2.90401 -0.48472 -2.76828 1.03971 1.39038 -0.40627 -0.36663 -2.16328 -2.67896 1.80758 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00171 -0.00094 -0.00000 -0.00001 -0.00018 0.00003 -0.00000 0.00070 -0.00044 0.00140 -0.00006 0.00057 0.00028 -0.00003 -0.00007 -0.00007 -0.00003 -0.00105 0.00009 0.00009 -0.00002 0.00036 0.00056 -0.00008 0.00237 0.00005 -0.00002 -0.00076 -0.00347 -0.00008 -0.00344 0.00003 -0.00080 0.00111 0.00000 0.00156 0.00263 0.00008 0.00014 -0.00149 -0.00230 -0.00106 0.00095 0.00014 -0.00029 0.00017 -0.00192 -0.00025 0.00074 0.00038 0.00026 0.00108 0.00090 -0.00049 -0.00152 0.00026 -0.00056 0.00131 0.00042 -0.00018 -0.00012 0.00185 -0.00054 0.00144 -0.00229 -0.00148 -0.00199 -0.00118 -0.00400 -0.00006 -0.00229 -0.00241 0.00152 -0.00070 0.00068 -0.00022 0.00191 0.00101 -0.00400 -0.00403 0.00008 0.00004 0.00275 0.00278 -0.00102 -0.00099 0.00015 -0.00390 0.00039 0.00083 -0.00321 0.00108 0.00086 0.00166 -0.00104 -0.00025 0.00375 0.00455 -0.00002 0.00001 -0.00171 -0.00094 -0.00000 -0.00001 -0.00018 0.00003 -0.00000 0.00070 -0.00044 0.00140 -0.00006 0.00057 0.00028 -0.00003 -0.00007 -0.00007 -0.00003 -0.00105 0.00009 0.00009 -0.00002 0.00036 0.00056 -0.00009 0.00237 0.00005 -0.00003 -0.00076 -0.00347 -0.00008 -0.00344 0.00003 -0.00080 0.00110 0.00000 0.00156 0.00263 0.00008 0.00013 -0.00149 -0.00230 -0.00106 0.00095 0.00014 -0.00029 0.00017 -0.00192 -0.00025 0.00074 0.00038 0.00026 0.00108 0.00090 -0.00049 -0.00152 0.00026 -0.00056 0.00131 0.00042 -0.00018 -0.00012 0.00185 -0.00054 0.00144 -0.00229 -0.00148 -0.00199 -0.00118 -0.00400 -0.00006 -0.00229 -0.00241 0.00153 -0.00070 0.00068 -0.00022 0.00191 0.00101 -0.00400 -0.00403 0.00007 0.00004 0.00275 0.00278 -0.00102 -0.00100 0.00015 -0.00390 0.00039 0.00083 -0.00321 0.00107 0.00086 0.00166 -0.00104 -0.00024 0.00375 0.00455 1.82348 1.85472 3.49435 3.40127 1.82384 1.82399 1.85761 1.86478 1.82383 3.41809 3.34300 3.39252 1.86515 3.35174 3.35708 1.85658 1.84714 1.86296 1.82314 3.48631 1.85130 1.84823 1.83466 1.94111 1.59734 2.10826 1.80661 1.85262 1.83430 1.72777 1.89968 1.83634 1.94619 1.66164 1.71796 1.72196 1.82232 1.78775 2.15258 1.50152 1.86288 1.95026 2.16467 1.75774 1.79712 1.81476 2.92585 3.10848 3.11694 3.00243 3.10253 2.93530 2.96864 3.05808 3.24438 3.04447 2.84852 3.24967 3.03810 3.28225 3.22476 3.01129 -0.70533 1.36383 -2.62691 -0.55776 3.03581 -1.42508 -1.40468 0.41762 2.37951 -1.79035 0.44484 -1.60226 0.51106 2.74626 1.20758 -0.53968 -0.68704 -2.43430 -3.08829 1.33530 1.23860 -0.62099 2.96876 -1.47583 -1.34885 0.48974 1.37972 -0.90788 2.90440 -0.48389 -2.77149 1.04079 1.39124 -0.40462 -0.36767 -2.16352 -2.67521 1.81213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.006950 0.001995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.273566e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.4941943136 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) -0.0181700299 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964954 0.000000 0.981472 1.545468 0.000000 6.503701 7.099208 5.753750 0.000000 2.763842 3.232433 1.800368 4.281354 0.000000 3.415984 3.712006 2.439785 4.547720 0.965223 0.000000 4.129887 5.018562 4.098550 4.908746 4.261541 5.186793 0.000000 3.517408 4.327280 3.540936 4.883398 3.861186 4.820311 0.986787 0.000000 3.094097 3.484259 2.242029 3.773591 0.983098 1.557509 4.213916 3.685285 0.000000 4.995326 5.846422 4.945232 4.815790 4.957671 5.866689 0.965129 1.549644 4.776470 0.000000 5.881245 6.516769 5.221498 0.965134 3.960636 4.420536 4.031487 3.972508 3.408499 3.910891 0.000000 5.332280 6.049844 4.660013 1.551078 3.418521 3.933842 3.444691 3.511276 3.080951 3.483067 0.987023 0.000000 4.427387 5.273012 3.798534 3.210554 2.838991 3.444649 2.787143 3.069621 3.017825 3.228769 2.753817 1.776346 0.000000 4.139345 5.039874 3.701828 3.702153 3.175257 3.955965 1.808401 2.191960 3.275226 2.310995 3.026993 2.152961 0.982476 0.000000 3.712687 4.492435 2.970981 3.429190 1.874178 2.493003 3.144711 3.160728 2.184766 3.742139 3.021278 2.151759 0.977502 1.548810 0.000000 4.136159 4.466396 3.561595 3.255512 2.754365 3.284144 4.237849 3.575640 1.794508 4.479510 2.739733 2.915606 3.683475 3.720502 3.227115 0.000000 4.773672 5.230687 4.146617 2.311329 3.080170 3.588122 4.081330 3.605720 2.224515 4.184637 1.773360 2.106299 3.255370 3.377254 3.016260 0.985875 0.000000 4.784145 4.956409 4.233425 3.634195 3.440477 3.792564 5.144298 4.441752 2.458899 5.323290 3.275955 3.650635 4.589035 4.671207 4.117443 0.964780 1.565336 0.000000 2.817919 3.320465 2.949451 5.263536 3.564975 4.470160 2.752761 1.769270 3.157659 3.189587 4.409341 4.182261 4.053706 3.446750 3.746422 2.816343 3.304265 3.480012 0.000000 1.850034 2.375863 2.116664 5.675096 3.134008 4.013992 3.064226 2.176661 2.943857 3.721443 4.890756 4.527299 4.080317 3.551739 3.604766 3.139623 3.735759 3.818857 0.979622 0.000000 3.118979 3.560090 2.956907 4.496934 3.105411 3.948355 3.110108 2.204569 2.483319 3.462892 3.700252 3.593929 3.772015 3.355021 3.400894 1.845432 2.393836 2.517097 0.977995 1.542312 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:2.957,-.2039,-.48;3.6145,-.8355,-.1637;2.2113,-.7524,-.8061;-3.4812,-.9916,-.0036;.6106,-1.4982,-1.1569;.55,-2.3452,-1.6158;-.0853,2.5528,-.0318;.3799,1.9396,.5857;.2266,-1.6432,-.2636;-.7799,2.9636,.4976;-2.8629,-.3434,.3555;-2.3709,.0058,-.4256;-1.2351,.6006,-1.6551;-.8306,1.3311,-1.1374;-.5787,-.1223,-1.6096;-.5487,-1.4298,1.3407;-1.4536,-1.1225,1.0982;-.6601,-2.1497,1.9732;1.2426,.7333,1.5505;1.9309,.4482,.9144;.6162,-.0174,1.5727; 1.3460504 0.9527028 0.8471357 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= 2.69D-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 -535.361137987609 -535.361137988 1 5.335128062687e+02 -2.044928570867e+03 5.865700037698e+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= 3.01D+01 1.28D+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= 1.16D+00 1.50D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.26D-02 1.78D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.71D-05 8.61D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.73D-08 2.78D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.71D-11 9.88D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.17D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.509 -0.552 75.539 -0.362 -0.149 73.964 72.769 -0.444 70.726 -0.452 -0.060 68.400 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1894.700S Mon Apr 24 15:42:53 2023 -19.13207 -19.13131 -19.12353 -19.12307 -19.12059 -19.11384 -19.11277 -1.02977 -1.01785 -1.01385 -1.01123 -1.00766 -0.99448 -0.99214 -0.54972 -0.53993 -0.53213 -0.52813 -0.52555 -0.52248 -0.51947 -0.43340 -0.42340 -0.40965 -0.39778 -0.39594 -0.39068 -0.37442 -0.33248 -0.32899 -0.32351 -0.32179 -0.32084 -0.31619 -0.31297 0.00762 0.04534 0.05007 0.06266 0.07640 0.10117 0.10464 0.11132 0.11658 0.13513 0.13952 0.14878 0.15550 0.16177 0.16263 0.17134 0.17812 0.18581 0.19223 0.20444 0.20796 0.22421 0.22774 0.22884 0.24777 0.25129 0.26013 0.26496 0.27055 0.27312 0.27781 0.28332 0.28866 0.28972 0.31302 0.35498 0.36491 0.39322 0.41221 0.44269 0.47253 0.47407 0.50599 0.51458 0.53163 0.53671 0.54971 0.56351 0.57134 0.57495 0.59239 0.60560 0.62634 0.64778 0.65527 0.67368 0.91294 0.93407 0.95828 0.97889 0.98342 0.99925 1.00494 1.02430 1.02774 1.03650 1.04594 1.06088 1.06456 1.07292 1.08087 1.08417 1.09220 1.09621 1.11399 1.11916 1.13859 1.22734 1.23242 1.25249 1.25976 1.27283 1.28418 1.29536 1.31758 1.33179 1.36095 1.36743 1.36886 1.37800 1.40690 1.42764 1.43511 1.44563 1.45437 1.47363 1.52135 1.56181 1.57304 1.59400 1.61035 1.62208 1.63407 1.65587 1.68524 1.70731 1.72731 1.75677 1.76073 1.79571 1.80471 1.83997 2.02583 2.02762 2.03430 2.03691 2.05927 2.20147 2.26321 2.28595 2.29831 2.32683 2.33808 2.35976 2.42220 2.43832 2.54111 2.56607 2.57926 2.58696 2.59643 2.68066 2.68811 2.71687 2.71862 2.74910 2.76369 2.77466 2.79786 2.84089 3.06013 3.07629 3.08156 3.08784 3.10546 3.11238 3.12060 3.13443 3.14003 3.15012 3.15594 3.17933 3.18661 3.20563 3.28553 3.30434 3.30859 3.32477 3.33544 3.35905 3.36674 3.68500 3.69979 3.70816 3.71990 3.73022 3.74342 3.75147 3.89948 3.90600 3.91055 3.91893 3.93149 3.93859 3.94575 5.00059 5.00350 5.00836 5.01344 5.02948 5.05860 5.06562 5.34591 5.37246 5.39605 5.42521 5.43921 5.47310 5.49267 5.64670 5.65071 5.66167 5.67495 5.67926 5.73070 5.73740 49.86815 49.87265 49.89859 49.90542 49.92905 49.93366 49.96711 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 -0.740175 0.322797 0.404058 0.321837 -0.704941 0.338676 -0.733524 0.401789 0.385836 0.310079 -0.738641 0.408815 -0.776097 0.408539 0.369747 -0.751584 0.406711 0.352078 -0.751007 0.378944 0.386064 -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 -0.013320 0.019571 -0.021656 -0.007989 0.002189 0.007205 0.014001 -0.00000 -6.70696137e-01 -3.80242810e+00 6.83832212e-01 7.85091560e+01 -5.51723638e-01 7.55388735e+01 -3.61902640e-01 -1.48782675e-01 7.39636229e+01 -5.0428 -0.0006 0.0007 0.0007 6.0175 17.1203 39.3688 48.4191 55.1544 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 39.0319 48.3963 55.0363 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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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0453;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; 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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0452;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; 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/ CONF109 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 35 389.4941943136 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) -0.0181700299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964954 0.000000 0.981472 1.545468 0.000000 6.503701 7.099208 5.753750 0.000000 2.763842 3.232433 1.800368 4.281354 0.000000 3.415984 3.712006 2.439785 4.547720 0.965223 0.000000 4.129887 5.018562 4.098550 4.908746 4.261541 5.186793 0.000000 3.517408 4.327280 3.540936 4.883398 3.861186 4.820311 0.986787 0.000000 3.094097 3.484259 2.242029 3.773591 0.983098 1.557509 4.213916 3.685285 0.000000 4.995326 5.846422 4.945232 4.815790 4.957671 5.866689 0.965129 1.549644 4.776470 0.000000 5.881245 6.516769 5.221498 0.965134 3.960636 4.420536 4.031487 3.972508 3.408499 3.910891 0.000000 5.332280 6.049844 4.660013 1.551078 3.418521 3.933842 3.444691 3.511276 3.080951 3.483067 0.987023 0.000000 4.427387 5.273012 3.798534 3.210554 2.838991 3.444649 2.787143 3.069621 3.017825 3.228769 2.753817 1.776346 0.000000 4.139345 5.039874 3.701828 3.702153 3.175257 3.955965 1.808401 2.191960 3.275226 2.310995 3.026993 2.152961 0.982476 0.000000 3.712687 4.492435 2.970981 3.429190 1.874178 2.493003 3.144711 3.160728 2.184766 3.742139 3.021278 2.151759 0.977502 1.548810 0.000000 4.136159 4.466396 3.561595 3.255512 2.754365 3.284144 4.237849 3.575640 1.794508 4.479510 2.739733 2.915606 3.683475 3.720502 3.227115 0.000000 4.773672 5.230687 4.146617 2.311329 3.080170 3.588122 4.081330 3.605720 2.224515 4.184637 1.773360 2.106299 3.255370 3.377254 3.016260 0.985875 0.000000 4.784145 4.956409 4.233425 3.634195 3.440477 3.792564 5.144298 4.441752 2.458899 5.323290 3.275955 3.650635 4.589035 4.671207 4.117443 0.964780 1.565336 0.000000 2.817919 3.320465 2.949451 5.263536 3.564975 4.470160 2.752761 1.769270 3.157659 3.189587 4.409341 4.182261 4.053706 3.446750 3.746422 2.816343 3.304265 3.480012 0.000000 1.850034 2.375863 2.116664 5.675096 3.134008 4.013992 3.064226 2.176661 2.943857 3.721443 4.890756 4.527299 4.080317 3.551739 3.604766 3.139623 3.735759 3.818857 0.979622 0.000000 3.118979 3.560090 2.956907 4.496934 3.105411 3.948355 3.110108 2.204569 2.483319 3.462892 3.700252 3.593929 3.772015 3.355021 3.400894 1.845432 2.393836 2.517097 0.977995 1.542312 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:2.957,-.2039,-.48;3.6145,-.8355,-.1637;2.2113,-.7524,-.8061;-3.4812,-.9916,-.0036;.6106,-1.4982,-1.1569;.55,-2.3452,-1.6158;-.0853,2.5528,-.0318;.3799,1.9396,.5857;.2266,-1.6432,-.2636;-.7799,2.9636,.4976;-2.8629,-.3434,.3555;-2.3709,.0058,-.4256;-1.2351,.6006,-1.6551;-.8306,1.3311,-1.1374;-.5787,-.1223,-1.6096;-.5487,-1.4298,1.3407;-1.4536,-1.1225,1.0982;-.6601,-2.1497,1.9732;1.2426,.7333,1.5505;1.9309,.4482,.9144;.6162,-.0174,1.5727; 1.3460504 0.9527028 0.8471357 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= 2.69D-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 -535.361137987614 -535.361137988 1 5.335128170604e+02 -2.044928573998e+03 5.865699961095e+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. PT42.100S Mon Apr 24 15:42:58 2023 -19.13207 -19.13132 -19.12353 -19.12307 -19.12059 -19.11384 -19.11277 -1.02977 -1.01785 -1.01385 -1.01123 -1.00766 -0.99448 -0.99214 -0.54972 -0.53993 -0.53213 -0.52813 -0.52555 -0.52248 -0.51947 -0.43340 -0.42340 -0.40965 -0.39778 -0.39594 -0.39068 -0.37442 -0.33248 -0.32899 -0.32351 -0.32179 -0.32084 -0.31619 -0.31297 0.00762 0.04534 0.05007 0.06266 0.07640 0.10117 0.10464 0.11132 0.11658 0.13513 0.13952 0.14878 0.15550 0.16177 0.16263 0.17134 0.17812 0.18581 0.19223 0.20444 0.20796 0.22421 0.22774 0.22884 0.24777 0.25129 0.26013 0.26496 0.27055 0.27312 0.27781 0.28332 0.28866 0.28972 0.31302 0.35498 0.36491 0.39322 0.41221 0.44269 0.47253 0.47407 0.50599 0.51458 0.53163 0.53671 0.54971 0.56351 0.57134 0.57495 0.59239 0.60560 0.62634 0.64778 0.65527 0.67368 0.91294 0.93407 0.95828 0.97889 0.98342 0.99925 1.00494 1.02430 1.02774 1.03650 1.04594 1.06088 1.06456 1.07292 1.08087 1.08417 1.09220 1.09621 1.11399 1.11916 1.13859 1.22734 1.23242 1.25249 1.25976 1.27283 1.28418 1.29536 1.31758 1.33179 1.36095 1.36743 1.36886 1.37800 1.40690 1.42764 1.43511 1.44563 1.45437 1.47363 1.52135 1.56181 1.57304 1.59400 1.61035 1.62208 1.63407 1.65587 1.68524 1.70731 1.72731 1.75677 1.76073 1.79571 1.80471 1.83997 2.02583 2.02762 2.03430 2.03691 2.05927 2.20147 2.26321 2.28595 2.29831 2.32683 2.33808 2.35976 2.42220 2.43832 2.54111 2.56607 2.57926 2.58696 2.59643 2.68066 2.68811 2.71687 2.71862 2.74910 2.76369 2.77466 2.79786 2.84089 3.06013 3.07629 3.08156 3.08784 3.10546 3.11238 3.12060 3.13443 3.14003 3.15012 3.15594 3.17933 3.18661 3.20563 3.28553 3.30434 3.30859 3.32477 3.33544 3.35905 3.36674 3.68500 3.69979 3.70816 3.71990 3.73022 3.74342 3.75147 3.89948 3.90600 3.91055 3.91893 3.93149 3.93859 3.94575 5.00059 5.00350 5.00836 5.01344 5.02948 5.05860 5.06562 5.34591 5.37245 5.39605 5.42521 5.43921 5.47310 5.49267 5.64670 5.65071 5.66167 5.67495 5.67926 5.73070 5.73740 49.86815 49.87265 49.89859 49.90542 49.92905 49.93366 49.96711 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 -0.740175 0.322797 0.404058 0.321837 -0.704941 0.338676 -0.733524 0.401789 0.385836 0.310079 -0.738641 0.408815 -0.776097 0.408539 0.369747 -0.751584 0.406711 0.352078 -0.751007 0.378944 0.386064 -0.00000 -1.7047 -9.6648 1.7381 9.9667 -45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316 -0.2678 9.5904 -9.3227 -4.5074 -2.8177 3.2316 2.5774 -46.4412 8.8562 -17.6947 -45.3533 2.5509 -3.4738 -30.1690 10.5096 -1.9148 -755.8055 -474.3046 -435.4858 -7.4473 56.4133 -46.2977 36.3658 -48.8351 -7.8386 -190.3712 -260.1823 -113.9294 5.1552 -27.9932 1.7374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF109water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361138 RMSD=2.177e-09 Dipole=3.3127437,1.4491234,1.5171335 Quadrupole=1.8898102,5.0571404,-6.9469506,5.2768214,1.3077218,-1.6105171 PG=C01[X(H14O7)] 0 -1.2914333664 2.6053802631 -0.743828498 0 -1.1910957874 3.4910281888 -0.3741038186 0 -0.3757364265 2.2758799246 -0.8711717079 0 2.6234821404 -2.4248930752 0.5476506706 0 1.1559769851 1.3300068107 -0.8935814792 0 1.9873660004 1.7419269766 -1.1596058604 0 -2.0578876632 -1.4486064628 -0.5602430425 0 -1.9407562001 -0.742226135 0.1187677183 0 1.2716818005 1.0622570747 0.045250152 0 -2.1514997379 -2.2672886562 -0.0577789074 0 1.6852987567 -2.2571313247 0.6998095398 0 1.3197804153 -2.0098461218 -0.1830615577 0 0.5178747296 -1.3394428745 -1.6193451571 0 -0.4118728278 -1.3999512879 -1.3076269366 0 0.7557478309 -0.3996196866 -1.494207167 0 1.136036132 0.2559332521 1.6426543457 0 1.4144945659 -0.667180533 1.4370534747 0 1.6397736325 0.5317920679 2.4178647578 0 -1.6254244688 0.6089322688 1.2166086875 0 -1.6071551643 1.3575702426 0.5850493445 0 -0.6863266801 0.4802444478 1.457460186 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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0452;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; 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/ CONF109 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 35 389.4941943136 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) -0.0181700299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964954 0.000000 0.981472 1.545468 0.000000 6.503701 7.099208 5.753750 0.000000 2.763842 3.232433 1.800368 4.281354 0.000000 3.415984 3.712006 2.439785 4.547720 0.965223 0.000000 4.129887 5.018562 4.098550 4.908746 4.261541 5.186793 0.000000 3.517408 4.327280 3.540936 4.883398 3.861186 4.820311 0.986787 0.000000 3.094097 3.484259 2.242029 3.773591 0.983098 1.557509 4.213916 3.685285 0.000000 4.995326 5.846422 4.945232 4.815790 4.957671 5.866689 0.965129 1.549644 4.776470 0.000000 5.881245 6.516769 5.221498 0.965134 3.960636 4.420536 4.031487 3.972508 3.408499 3.910891 0.000000 5.332280 6.049844 4.660013 1.551078 3.418521 3.933842 3.444691 3.511276 3.080951 3.483067 0.987023 0.000000 4.427387 5.273012 3.798534 3.210554 2.838991 3.444649 2.787143 3.069621 3.017825 3.228769 2.753817 1.776346 0.000000 4.139345 5.039874 3.701828 3.702153 3.175257 3.955965 1.808401 2.191960 3.275226 2.310995 3.026993 2.152961 0.982476 0.000000 3.712687 4.492435 2.970981 3.429190 1.874178 2.493003 3.144711 3.160728 2.184766 3.742139 3.021278 2.151759 0.977502 1.548810 0.000000 4.136159 4.466396 3.561595 3.255512 2.754365 3.284144 4.237849 3.575640 1.794508 4.479510 2.739733 2.915606 3.683475 3.720502 3.227115 0.000000 4.773672 5.230687 4.146617 2.311329 3.080170 3.588122 4.081330 3.605720 2.224515 4.184637 1.773360 2.106299 3.255370 3.377254 3.016260 0.985875 0.000000 4.784145 4.956409 4.233425 3.634195 3.440477 3.792564 5.144298 4.441752 2.458899 5.323290 3.275955 3.650635 4.589035 4.671207 4.117443 0.964780 1.565336 0.000000 2.817919 3.320465 2.949451 5.263536 3.564975 4.470160 2.752761 1.769270 3.157659 3.189587 4.409341 4.182261 4.053706 3.446750 3.746422 2.816343 3.304265 3.480012 0.000000 1.850034 2.375863 2.116664 5.675096 3.134008 4.013992 3.064226 2.176661 2.943857 3.721443 4.890756 4.527299 4.080317 3.551739 3.604766 3.139623 3.735759 3.818857 0.979622 0.000000 3.118979 3.560090 2.956907 4.496934 3.105411 3.948355 3.110108 2.204569 2.483319 3.462892 3.700252 3.593929 3.772015 3.355021 3.400894 1.845432 2.393836 2.517097 0.977995 1.542312 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:2.957,-.2039,-.48;3.6145,-.8355,-.1637;2.2113,-.7524,-.8061;-3.4812,-.9916,-.0036;.6106,-1.4982,-1.1569;.55,-2.3452,-1.6158;-.0853,2.5528,-.0318;.3799,1.9396,.5857;.2266,-1.6432,-.2636;-.7799,2.9636,.4976;-2.8629,-.3434,.3555;-2.3709,.0058,-.4256;-1.2351,.6006,-1.6551;-.8306,1.3311,-1.1374;-.5787,-.1223,-1.6096;-.5487,-1.4298,1.3407;-1.4536,-1.1225,1.0982;-.6601,-2.1497,1.9732;1.2426,.7333,1.5505;1.9309,.4482,.9144;.6162,-.0174,1.5727; 1.3460504 0.9527028 0.8471357 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= 2.69D-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 -535.361137987614 -535.361137988 1 5.335128170604e+02 -2.044928573998e+03 5.865699961095e+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 7.8314 158.32 0.0238 0.000 35 36 0.68974 -535.073337955 2 Singlet-A 7.9137 156.67 0.0472 0.000 34 36 0.68720 3 Singlet-A 8.0307 154.39 0.0731 0.000 31 36 0.18588 33 36 0.63537 33 37 -0.14869 4 Singlet-A 8.0482 154.05 0.0397 0.000 30 36 -0.10750 31 36 0.18620 32 36 0.63788 32 38 0.11838 5 Singlet-A 8.0704 153.63 0.0725 0.000 30 36 0.12464 31 36 0.61328 31 37 0.12679 32 36 -0.15543 33 36 -0.20559 6 Singlet-A 8.1817 151.54 0.1375 0.000 30 36 0.65668 31 36 -0.10293 32 36 0.13270 7 Singlet-A 8.2655 150.00 0.0911 0.000 29 36 0.67829 8 Singlet-A 8.9113 139.13 0.0210 0.000 32 36 -0.13193 32 38 0.22511 33 38 -0.10091 34 38 -0.10800 35 36 -0.11112 35 37 0.36325 35 38 0.47845 9 Singlet-A 8.9931 137.87 0.0380 0.000 32 37 0.22978 33 36 0.20151 33 37 0.55600 33 40 -0.18286 34 37 -0.15473 10 Singlet-A 9.0024 137.72 0.0157 0.000 31 37 0.17150 32 37 -0.11057 32 38 -0.10051 33 37 0.14123 34 37 0.18503 35 37 0.50272 35 38 -0.25232 35 40 0.11427 11 Singlet-A 9.0617 136.82 0.0005 0.000 32 37 0.12494 34 37 0.62870 35 37 -0.17592 35 38 0.16992 12 Singlet-A 9.1012 136.23 0.0424 0.000 31 36 0.10529 31 37 -0.29412 32 37 -0.10176 32 38 -0.20916 33 38 0.11942 34 38 0.47894 35 37 0.10280 35 38 0.23181 13 Singlet-A 9.1484 135.52 0.0322 0.000 31 37 0.15937 32 37 0.19014 32 38 0.36055 33 37 -0.13419 33 38 -0.14623 34 38 0.45696 35 38 -0.15632 14 Singlet-A 9.1742 135.14 0.0169 0.000 31 36 -0.10411 31 37 0.43689 31 38 -0.19971 31 40 0.14346 32 37 -0.21448 32 38 -0.15252 34 37 -0.12611 34 38 0.12642 35 37 -0.18119 35 38 0.26559 15 Singlet-A 9.3023 133.28 0.0334 0.000 29 36 0.11778 29 38 0.17684 30 37 0.46850 30 39 -0.15973 31 38 -0.12064 32 37 -0.10013 32 39 0.12592 33 38 -0.18173 34 39 -0.10118 35 39 -0.26111 16 Singlet-A 9.3229 132.99 0.0048 0.000 29 37 -0.23503 29 39 0.14420 30 36 -0.10204 30 38 -0.22067 31 38 -0.28198 32 37 0.34249 32 38 -0.10928 33 38 0.25502 35 39 -0.11894 17 Singlet-A 9.3375 132.78 0.0096 0.000 29 37 0.17246 30 38 0.21759 31 37 0.12743 31 38 0.12955 32 37 0.38732 32 38 -0.35495 33 37 -0.18185 18 Singlet-A 9.3833 132.13 0.0161 0.000 29 37 0.18437 30 37 0.14652 30 38 0.12644 31 38 0.10750 32 38 0.19853 33 38 0.48345 35 39 -0.28906 19 Singlet-A 9.3928 132.00 0.0234 0.000 28 36 -0.13974 29 37 -0.15251 30 37 0.32362 31 37 0.17930 31 38 0.24311 33 38 0.21251 35 39 0.41294 20 Singlet-A 9.4205 131.61 0.0274 0.000 28 36 0.24318 29 37 -0.28967 29 38 0.10374 30 37 -0.10306 30 38 -0.10753 31 37 0.16952 31 38 0.43787 34 39 -0.10089 35 39 -0.22913 PT1578.100S Mon Apr 24 15:46:16 2023 -19.13207 -19.13132 -19.12353 -19.12307 -19.12059 -19.11384 -19.11277 -1.02977 -1.01785 -1.01385 -1.01123 -1.00766 -0.99448 -0.99214 -0.54972 -0.53993 -0.53213 -0.52813 -0.52555 -0.52248 -0.51947 -0.43340 -0.42340 -0.40965 -0.39778 -0.39594 -0.39068 -0.37442 -0.33248 -0.32899 -0.32351 -0.32179 -0.32084 -0.31619 -0.31297 0.00762 0.04534 0.05007 0.06266 0.07640 0.10117 0.10464 0.11132 0.11658 0.13513 0.13952 0.14878 0.15550 0.16177 0.16263 0.17134 0.17812 0.18581 0.19223 0.20444 0.20796 0.22421 0.22774 0.22884 0.24777 0.25129 0.26013 0.26496 0.27055 0.27312 0.27781 0.28332 0.28866 0.28972 0.31302 0.35498 0.36491 0.39322 0.41221 0.44269 0.47253 0.47407 0.50599 0.51458 0.53163 0.53671 0.54971 0.56351 0.57134 0.57495 0.59239 0.60560 0.62634 0.64778 0.65527 0.67368 0.91294 0.93407 0.95828 0.97889 0.98342 0.99925 1.00494 1.02430 1.02774 1.03650 1.04594 1.06088 1.06456 1.07292 1.08087 1.08417 1.09220 1.09621 1.11399 1.11916 1.13859 1.22734 1.23242 1.25249 1.25976 1.27283 1.28418 1.29536 1.31758 1.33179 1.36095 1.36743 1.36886 1.37800 1.40690 1.42764 1.43511 1.44563 1.45437 1.47363 1.52135 1.56181 1.57304 1.59400 1.61035 1.62208 1.63407 1.65587 1.68524 1.70731 1.72731 1.75677 1.76073 1.79571 1.80471 1.83997 2.02583 2.02762 2.03430 2.03691 2.05927 2.20147 2.26321 2.28595 2.29831 2.32683 2.33808 2.35976 2.42220 2.43832 2.54111 2.56607 2.57926 2.58696 2.59643 2.68066 2.68811 2.71687 2.71862 2.74910 2.76369 2.77466 2.79786 2.84089 3.06013 3.07629 3.08156 3.08784 3.10546 3.11238 3.12060 3.13443 3.14003 3.15012 3.15594 3.17933 3.18661 3.20563 3.28553 3.30434 3.30859 3.32477 3.33544 3.35905 3.36674 3.68500 3.69979 3.70816 3.71990 3.73022 3.74342 3.75147 3.89948 3.90600 3.91055 3.91893 3.93149 3.93859 3.94575 5.00059 5.00350 5.00836 5.01344 5.02948 5.05860 5.06562 5.34591 5.37245 5.39605 5.42521 5.43921 5.47310 5.49267 5.64670 5.65071 5.66167 5.67495 5.67926 5.73070 5.73740 49.86815 49.87265 49.89859 49.90542 49.92905 49.93366 49.96711 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 -0.740175 0.322797 0.404058 0.321837 -0.704941 0.338676 -0.733524 0.401789 0.385836 0.310079 -0.738641 0.408815 -0.776097 0.408539 0.369747 -0.751584 0.406711 0.352078 -0.751007 0.378944 0.386064 -0.00000 -1.7047 -9.6648 1.7381 9.9667 -45.6980 -35.8397 -54.7528 -4.5074 -2.8177 3.2316 -0.2678 9.5904 -9.3227 -4.5074 -2.8177 3.2316 2.5774 -46.4412 8.8562 -17.6947 -45.3533 2.5509 -3.4738 -30.1690 10.5096 -1.9148 -755.8055 -474.3046 -435.4858 -7.4473 56.4133 -46.2977 36.3658 -48.8351 -7.8386 -190.3712 -260.1823 -113.9294 5.1552 -27.9932 1.7374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF109 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.361138 RMSD=2.177e-09 PG=C01 [X(H14O7)] 0 -1.2914333664 2.6053802631 -0.743828498 0 -1.1910957874 3.4910281888 -0.3741038186 0 -0.3757364265 2.2758799246 -0.8711717079 0 2.6234821404 -2.4248930752 0.5476506706 0 1.1559769851 1.3300068107 -0.8935814792 0 1.9873660004 1.7419269766 -1.1596058604 0 -2.0578876632 -1.4486064628 -0.5602430425 0 -1.9407562001 -0.742226135 0.1187677183 0 1.2716818005 1.0622570747 0.045250152 0 -2.1514997379 -2.2672886562 -0.0577789074 0 1.6852987567 -2.2571313247 0.6998095398 0 1.3197804153 -2.0098461218 -0.1830615577 0 0.5178747296 -1.3394428745 -1.6193451571 0 -0.4118728278 -1.3999512879 -1.3076269366 0 0.7557478309 -0.3996196866 -1.494207167 0 1.136036132 0.2559332521 1.6426543457 0 1.4144945659 -0.667180533 1.4370534747 0 1.6397736325 0.5317920679 2.4178647578 0 -1.6254244688 0.6089322688 1.2166086875 0 -1.6071551643 1.3575702426 0.5850493445 0 -0.6863266801 0.4802444478 1.457460186 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:-1.2914,2.6054,-.7438;-1.1911,3.491,-.3741;-.3757,2.2759,-.8712;2.6235,-2.4249,.5477;1.156,1.33,-.8936;1.9874,1.7419,-1.1596;-2.0579,-1.4486,-.5602;-1.9408,-.7422,.1188;1.2717,1.0623,.0452;-2.1515,-2.2673,-.0578;1.6853,-2.2571,.6998;1.3198,-2.0098,-.1831;.5179,-1.3394,-1.6193;-.4119,-1.4,-1.3076;.7557,-.3996,-1.4942;1.136,.2559,1.6427;1.4145,-.6672,1.4371;1.6398,.5318,2.4179;-1.6254,.6089,1.2166;-1.6072,1.3576,.585;-.6863,.4802,1.4575; 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/ CONF109 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 35 389.4941943136 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) -0.0181700299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964954 0.000000 0.981472 1.545468 0.000000 6.503701 7.099208 5.753750 0.000000 2.763842 3.232433 1.800368 4.281354 0.000000 3.415984 3.712006 2.439785 4.547720 0.965223 0.000000 4.129887 5.018562 4.098550 4.908746 4.261541 5.186793 0.000000 3.517408 4.327280 3.540936 4.883398 3.861186 4.820311 0.986787 0.000000 3.094097 3.484259 2.242029 3.773591 0.983098 1.557509 4.213916 3.685285 0.000000 4.995326 5.846422 4.945232 4.815790 4.957671 5.866689 0.965129 1.549644 4.776470 0.000000 5.881245 6.516769 5.221498 0.965134 3.960636 4.420536 4.031487 3.972508 3.408499 3.910891 0.000000 5.332280 6.049844 4.660013 1.551078 3.418521 3.933842 3.444691 3.511276 3.080951 3.483067 0.987023 0.000000 4.427387 5.273012 3.798534 3.210554 2.838991 3.444649 2.787143 3.069621 3.017825 3.228769 2.753817 1.776346 0.000000 4.139345 5.039874 3.701828 3.702153 3.175257 3.955965 1.808401 2.191960 3.275226 2.310995 3.026993 2.152961 0.982476 0.000000 3.712687 4.492435 2.970981 3.429190 1.874178 2.493003 3.144711 3.160728 2.184766 3.742139 3.021278 2.151759 0.977502 1.548810 0.000000 4.136159 4.466396 3.561595 3.255512 2.754365 3.284144 4.237849 3.575640 1.794508 4.479510 2.739733 2.915606 3.683475 3.720502 3.227115 0.000000 4.773672 5.230687 4.146617 2.311329 3.080170 3.588122 4.081330 3.605720 2.224515 4.184637 1.773360 2.106299 3.255370 3.377254 3.016260 0.985875 0.000000 4.784145 4.956409 4.233425 3.634195 3.440477 3.792564 5.144298 4.441752 2.458899 5.323290 3.275955 3.650635 4.589035 4.671207 4.117443 0.964780 1.565336 0.000000 2.817919 3.320465 2.949451 5.263536 3.564975 4.470160 2.752761 1.769270 3.157659 3.189587 4.409341 4.182261 4.053706 3.446750 3.746422 2.816343 3.304265 3.480012 0.000000 1.850034 2.375863 2.116664 5.675096 3.134008 4.013992 3.064226 2.176661 2.943857 3.721443 4.890756 4.527299 4.080317 3.551739 3.604766 3.139623 3.735759 3.818857 0.979622 0.000000 3.118979 3.560090 2.956907 4.496934 3.105411 3.948355 3.110108 2.204569 2.483319 3.462892 3.700252 3.593929 3.772015 3.355021 3.400894 1.845432 2.393836 2.517097 0.977995 1.542312 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:2.957,-.2039,-.48;3.6145,-.8355,-.1637;2.2113,-.7524,-.8061;-3.4812,-.9916,-.0036;.6106,-1.4982,-1.1569;.55,-2.3452,-1.6158;-.0853,2.5528,-.0318;.3799,1.9396,.5857;.2266,-1.6432,-.2636;-.7799,2.9636,.4976;-2.8629,-.3434,.3555;-2.3709,.0058,-.4256;-1.2351,.6006,-1.6551;-.8306,1.3311,-1.1374;-.5787,-.1223,-1.6096;-.5487,-1.4298,1.3407;-1.4536,-1.1225,1.0982;-.6601,-2.1497,1.9732;1.2426,.7333,1.5505;1.9309,.4482,.9144;.6162,-.0174,1.5727; 1.3460504 0.9527028 0.8471357 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= 1.65D-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 -535.366645671305 -535.380173650418 -0.013527979113 -535.380236447575 -0.000062797157 -535.380248461528 -0.000012013953 -535.380255071976 -0.000006610448 -535.380255120017 -0.000000048040 -535.380255128603 -0.000000008586 -535.380255128874 -0.000000000271 -535.380255129 8 5.334654285610e+02 -2.045060994521e+03 5.867306879905e+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. PT504.400S Mon Apr 24 15:47:20 2023 -19.13178 -19.13099 -19.12326 -19.12292 -19.12033 -19.11373 -19.11263 -1.02885 -1.01685 -1.01277 -1.01018 -1.00652 -0.99339 -0.99099 -0.54870 -0.53884 -0.53099 -0.52692 -0.52437 -0.52139 -0.51839 -0.43339 -0.42356 -0.40981 -0.39802 -0.39621 -0.39085 -0.37471 -0.33275 -0.32916 -0.32370 -0.32204 -0.32111 -0.31642 -0.31322 0.00646 0.04372 0.04841 0.06092 0.07453 0.09945 0.10323 0.11061 0.11576 0.13434 0.13856 0.14777 0.15337 0.16038 0.16101 0.16953 0.17573 0.18352 0.18887 0.20056 0.20469 0.22047 0.22497 0.22605 0.24305 0.24771 0.25690 0.26241 0.26703 0.27087 0.27406 0.28007 0.28281 0.28683 0.30476 0.34288 0.34978 0.37582 0.39683 0.41947 0.45468 0.45899 0.48248 0.49234 0.50259 0.51154 0.52063 0.52752 0.53195 0.53915 0.54227 0.54671 0.56469 0.56869 0.60129 0.60521 0.62452 0.63752 0.64574 0.65611 0.67068 0.68398 0.69429 0.70827 0.71937 0.73125 0.75218 0.75636 0.78027 0.78496 0.79965 0.82552 0.83343 0.84150 0.84920 0.86935 0.87550 0.87655 0.88832 0.90423 0.90879 0.91639 0.93109 0.93900 0.94924 0.95212 0.95860 0.97050 0.97801 0.99106 1.00577 1.01730 1.02291 1.02729 1.03367 1.05175 1.05405 1.06926 1.08858 1.09021 1.09392 1.10843 1.11001 1.11934 1.13789 1.14983 1.15995 1.17915 1.18768 1.19941 1.20713 1.21924 1.23743 1.25848 1.26395 1.27765 1.29645 1.30297 1.32266 1.34928 1.36288 1.36749 1.37780 1.39450 1.40707 1.41721 1.43073 1.45408 1.48709 1.50468 1.52066 1.54047 1.54424 1.55708 1.57212 1.57723 1.58961 1.61020 1.61221 1.63679 1.65628 1.67948 1.72263 1.75375 1.76987 1.82422 1.85162 1.86117 1.89469 1.92224 2.02588 2.06069 2.07059 2.14784 2.19171 2.19781 2.22802 2.24652 2.28937 2.32490 2.34720 2.67929 2.71281 2.72457 2.73802 2.74170 2.75711 2.77247 2.78795 2.81349 2.84358 2.85241 2.89024 2.94055 2.98852 3.09029 3.10719 3.12698 3.13604 3.16389 3.18052 3.22559 3.23168 3.24843 3.26222 3.27925 3.28521 3.29449 3.30826 3.32687 3.35432 3.37144 3.38916 3.40427 3.41073 3.43855 3.44497 3.46592 3.47468 3.47755 3.48983 3.49681 3.50779 3.51790 3.54007 3.54913 3.55274 3.57437 3.59986 3.63764 3.77386 3.80327 3.82928 3.83121 3.86696 3.93792 3.96298 4.01011 4.01491 4.04132 4.05493 4.07685 4.11487 4.13217 4.15356 4.16743 4.16839 4.18704 4.19757 4.24104 4.27555 4.31061 4.32141 4.33321 4.34530 4.37279 4.40371 4.43263 4.63723 4.63915 4.64335 4.64900 4.65249 4.74252 4.76494 4.82698 4.85051 4.85924 4.88062 4.88739 4.89202 4.90224 5.01896 5.02427 5.02673 5.03894 5.04281 5.14471 5.15634 5.16643 5.16936 5.18450 5.20539 5.22185 5.22319 5.26863 5.28034 5.28307 5.28455 5.29443 5.31742 5.32577 5.33164 5.33639 5.35927 5.36601 5.38831 5.39613 5.41193 5.41504 5.41911 5.42500 5.44398 5.45544 5.47718 5.54370 5.55514 5.57385 5.58451 5.59067 5.59850 5.60267 5.61097 5.61432 5.63327 5.68024 5.69421 5.70928 5.71673 5.75076 5.75866 5.78593 5.78836 5.83866 5.86045 5.88560 5.90971 5.94130 6.92515 6.93368 6.95568 6.96909 6.99082 6.99563 7.00414 7.01211 7.02635 7.03369 7.07921 7.08981 7.10085 7.16615 14.34831 14.36083 14.37128 14.37504 14.37714 14.38061 14.38545 14.39073 14.40289 14.40503 14.40683 14.41811 14.43295 14.44090 14.45934 14.46120 14.47316 14.47507 14.49136 14.50286 14.52291 14.66833 14.67844 14.68023 14.68239 14.68884 14.69694 14.70949 15.05867 15.05903 15.06578 15.06727 15.07295 15.08191 15.08636 50.00329 50.01221 50.01421 50.02708 50.03399 50.07208 50.07771 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 -0.777379 0.291172 0.466909 0.291910 -0.711435 0.294175 -0.791038 0.488669 0.433953 0.290717 -0.793603 0.492558 -0.852050 0.447024 0.404072 -0.726591 0.445089 0.301540 -0.827270 0.416567 0.415011 -0.00000 -1.6528 -9.2670 1.6679 9.5599 -45.2032 -35.7293 -53.9125 -4.2137 -2.8195 3.0396 -0.2549 9.2191 -8.9642 -4.2137 -2.8195 3.0396 2.7021 -44.6137 8.5114 -17.2272 -43.2542 2.7677 -3.7615 -29.3022 9.9407 -1.7974 -750.3046 -471.8192 -429.5797 -5.0074 53.7600 -45.1021 34.0219 -46.2956 -7.4118 -190.3797 -257.0669 -112.8727 4.5758 -27.3793 1.8487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF109 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802551 RMSD=7.580e-09 Dipole=3.1800267,1.3834016,1.4559429 Quadrupole=1.8547152,4.7846944,-6.6394096,5.0430476,1.3521273,-1.6011103 PG=C01 [X(H14O7)] 0 -1.2914333664 2.6053802631 -0.743828498 0 -1.1910957874 3.4910281888 -0.3741038186 0 -0.3757364265 2.2758799246 -0.8711717079 0 2.6234821404 -2.4248930752 0.5476506706 0 1.1559769851 1.3300068107 -0.8935814792 0 1.9873660004 1.7419269766 -1.1596058604 0 -2.0578876632 -1.4486064628 -0.5602430425 0 -1.9407562001 -0.742226135 0.1187677183 0 1.2716818005 1.0622570747 0.045250152 0 -2.1514997379 -2.2672886562 -0.0577789074 0 1.6852987567 -2.2571313247 0.6998095398 0 1.3197804153 -2.0098461218 -0.1830615577 0 0.5178747296 -1.3394428745 -1.6193451571 0 -0.4118728278 -1.3999512879 -1.3076269366 0 0.7557478309 -0.3996196866 -1.494207167 0 1.136036132 0.2559332521 1.6426543457 0 1.4144945659 -0.667180533 1.4370534747 0 1.6397736325 0.5317920679 2.4178647578 0 -1.6254244688 0.6089322688 1.2166086875 0 -1.6071551643 1.3575702426 0.5850493445 0 -0.6863266801 0.4802444478 1.457460186