Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF75 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:-.9935,1.8056,-.6646;-.8902,1.6219,.2817;-.0712,1.8433,-.9885;1.8908,1.1393,-.6134;-2.0414,-1.3772,1.4077;-1.9344,-1.2576,.4322;-1.5687,-.8771,-1.2051;-1.4044,.0824,-1.0973;-1.5361,-2.1709,1.6095;-.672,-1.2674,-1.2613;1.717,1.7741,-1.336;2.0332,2.6171,-.9976;1.0141,-1.8965,-1.2235;1.3567,-1.3387,-.4971;1.3956,-1.5067,-2.0161;-.3949,.6732,1.9432;-.4062,.9279,2.8708;-1.0185,-.0891,1.8552;1.8513,-.0988,.694;1.0809,.1713,1.2475;2.5931,-.2174,1.2948; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071418/Gau-34569.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071418/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF7 #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/ CONF75 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 10 11 13 13 14 16 16 16 19 19 2 3 8 16 11 11 19 6 9 18 7 8 10 13 12 14 15 19 17 18 20 20 21 0.9695 0.9782 1.8237 1.9764 1.8229 0.9775 1.801 0.9886 0.9623 1.7047 1.7202 0.9793 0.9795 1.8 0.9619 0.9778 0.9621 1.7891 0.962 0.9887 1.7071 0.9863 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 9 6 6 8 3 3 4 10 10 14 2 2 2 17 17 18 4 4 4 14 14 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 8 8 16 9 18 18 8 10 10 4 12 12 14 15 15 17 18 20 18 20 20 14 20 21 20 21 21 103.2917 94.3904 99.8054 159.7588 104.4719 95.8926 104.6621 98.4909 99.2715 104.0769 93.3369 102.8335 104.5141 98.3026 102.2698 103.9991 132.8856 97.8863 90.8689 106.4146 118.749 106.4002 89.9503 103.669 121.4182 110.3284 122.9274 106.5959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 11 5 1 7 13 5 16 1 11 5 1 7 13 5 16 3 4 6 8 10 14 18 20 3 4 6 8 10 14 18 20 11 19 7 7 13 19 16 19 11 19 7 7 13 19 16 19 10 1 2 14 3 1 8 3 10 1 2 14 3 1 8 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.7742 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 168.9818 172.397 174.697 176.5729 171.2808 170.1004 170.952 188.9714 175.9349 175.9729 173.5009 175.6956 183.4496 182.2865 184.5123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 8 2 2 3 3 2 2 8 8 1 1 1 9 9 18 18 6 6 6 9 9 9 6 6 8 8 3 3 3 12 12 12 10 10 10 15 15 15 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 2 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 6 10 6 10 4 12 4 12 17 18 20 8 10 8 10 2 17 20 2 17 20 14 15 14 15 14 20 21 14 20 21 4 20 21 4 20 21 4 14 21 4 14 21 4 14 21 -62.5495 38.6159 17.5972 -82.7826 121.3745 20.9947 29.4 -75.5345 -66.2226 -171.1571 172.3206 -66.4808 40.208 -134.2477 -29.0533 -28.8884 76.3059 30.262 169.5547 -61.2288 135.9237 -84.7836 44.4329 -58.1774 -164.1894 42.0669 -63.9451 83.0814 -27.2609 -146.8278 -174.6544 75.0033 -44.5636 -76.5709 26.9147 155.9257 26.7617 130.2474 -100.7416 19.8374 -72.7723 149.7386 -121.2958 146.0946 8.6055 117.3339 24.7243 -112.7648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 394.7596130920 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= 2.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00189 0.00236 0.00266 0.00404 0.00418 0.00496 0.00654 0.00848 0.01005 0.01203 0.01395 0.01762 0.02721 0.03486 0.03636 0.03796 0.04004 0.04249 0.04511 0.04774 0.04846 0.05296 0.05350 0.05465 0.05701 0.06018 0.06168 0.06326 0.06445 0.06513 0.06574 0.06696 0.06992 0.07340 0.07415 0.07748 0.08191 0.08713 0.10175 0.10225 0.10917 0.12689 0.45569 0.45960 0.47352 0.47916 0.48622 0.49202 0.50577 0.51072 0.53352 0.54997 0.55011 0.55061 0.55065 0.65452 -4.87947065e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.84516 1.85042 3.49445 3.54852 3.50875 1.85232 3.42288 1.86639 1.82385 3.33463 3.34666 1.85412 1.85466 3.43497 1.82357 1.85458 1.82406 3.39549 1.82325 1.86418 3.33739 1.86064 1.82322 1.81292 1.63051 1.74758 2.89166 1.83448 1.66419 1.92842 1.72043 1.74277 1.81297 1.60983 1.92368 1.83406 1.73477 1.88233 1.82945 2.24027 1.77320 1.53403 1.86242 2.11572 1.89125 1.48946 1.86290 2.18305 1.92950 2.10787 1.86077 3.02612 2.92678 2.99148 3.01947 3.07504 3.03041 2.91758 2.97011 3.28206 3.03501 3.11438 3.02756 3.03872 3.11749 3.17791 3.23768 -1.27146 0.49686 0.35528 -1.40456 2.17297 0.41313 0.36975 -1.47640 -1.27925 -3.12540 -3.10694 -0.96963 0.92082 -2.44909 -0.61420 -0.50279 1.33210 0.50631 2.88026 -1.04556 2.36712 -1.54212 0.81524 -1.10460 -2.99750 0.64366 -1.24924 1.53813 -0.37330 -2.56949 -2.83328 1.53848 -0.65771 -1.35685 0.48989 2.68023 0.56631 2.41305 -1.67980 0.28918 -1.25232 2.68168 -2.04605 2.69564 0.34645 2.04173 0.50023 -1.84896 0.00004 -0.00006 -0.00003 -0.00005 0.00001 -0.00005 -0.00002 -0.00005 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00152 -0.00062 0.00027 -0.00002 0.00042 -0.00007 -0.00000 0.00013 0.00087 0.00011 0.00005 -0.00052 0.00001 -0.00010 0.00001 0.00136 0.00003 0.00002 -0.00040 0.00005 0.00001 0.00010 -0.00038 0.00032 -0.00014 0.00014 -0.00053 -0.00026 -0.00089 -0.00009 0.00008 -0.00015 -0.00052 0.00008 -0.00008 -0.00058 0.00013 -0.00076 0.00013 -0.00024 -0.00009 0.00044 0.00065 0.00016 0.00041 -0.00000 0.00015 -0.00063 0.00002 -0.00044 -0.00051 0.00006 0.00086 0.00018 -0.00035 0.00003 0.00012 -0.00041 -0.00012 0.00024 0.00131 0.00015 -0.00069 -0.00011 0.00036 -0.00101 -0.00076 0.00028 0.00033 0.00041 0.00046 -0.00027 -0.00030 0.00008 0.00005 0.00093 0.00038 0.00100 0.00057 0.00047 0.00016 0.00006 0.00040 -0.00053 0.00057 0.00031 -0.00063 0.00047 -0.00108 -0.00109 -0.00198 -0.00198 0.00050 0.00033 -0.00018 -0.00023 -0.00040 -0.00090 0.00017 0.00070 0.00016 -0.00049 0.00004 -0.00050 -0.00027 -0.00059 0.00023 0.00066 0.00034 0.00117 -0.00022 -0.00054 0.00029 0.00005 -0.00006 -0.00034 -0.00070 0.00017 -0.00003 -0.00042 -0.00005 -0.00002 -0.00021 0.00017 -0.00001 -0.00002 0.00013 -0.00003 -0.00001 -0.00003 -0.00027 -0.00001 0.00001 -0.00048 -0.00001 -0.00002 0.00019 0.00049 0.00027 -0.00031 -0.00000 0.00019 -0.00033 0.00009 -0.00012 -0.00004 0.00029 -0.00061 0.00000 -0.00008 -0.00030 -0.00000 -0.00021 -0.00009 -0.00003 -0.00008 0.00014 0.00033 0.00012 0.00021 -0.00018 0.00004 -0.00012 -0.00002 -0.00001 -0.00064 -0.00022 -0.00037 0.00000 -0.00005 -0.00003 0.00015 0.00019 0.00009 0.00016 -0.00026 0.00024 0.00019 0.00042 -0.00004 -0.00005 0.00038 -0.00020 -0.00003 0.00007 0.00023 0.00045 0.00041 -0.00011 -0.00016 -0.00020 -0.00057 -0.00024 0.00028 0.00023 -0.00003 -0.00007 0.00023 -0.00002 0.00025 0.00023 -0.00002 0.00025 0.00027 0.00038 0.00036 0.00048 -0.00013 -0.00021 -0.00018 -0.00084 -0.00091 -0.00088 -0.00052 -0.00028 -0.00031 -0.00089 -0.00065 -0.00068 0.00023 -0.00000 0.00017 0.00044 0.00021 0.00039 0.00013 -0.00010 0.00007 0.00011 -0.00008 -0.00186 -0.00132 0.00044 -0.00005 -0.00000 -0.00012 -0.00003 -0.00009 0.00105 0.00010 0.00003 -0.00040 -0.00002 -0.00011 -0.00002 0.00109 0.00002 0.00003 -0.00088 0.00005 -0.00001 0.00028 0.00012 0.00059 -0.00044 0.00014 -0.00034 -0.00059 -0.00080 -0.00021 0.00004 0.00014 -0.00112 0.00009 -0.00015 -0.00088 0.00013 -0.00098 0.00005 -0.00027 -0.00017 0.00058 0.00098 0.00028 0.00061 -0.00018 0.00020 -0.00075 0.00000 -0.00045 -0.00115 -0.00016 0.00049 0.00018 -0.00040 0.00000 0.00027 -0.00021 -0.00003 0.00041 0.00106 0.00039 -0.00050 0.00031 0.00032 -0.00105 -0.00038 0.00009 0.00030 0.00048 0.00069 0.00018 0.00011 -0.00004 -0.00011 0.00073 -0.00019 0.00076 0.00085 0.00070 0.00013 -0.00001 0.00063 -0.00056 0.00082 0.00053 -0.00065 0.00073 -0.00080 -0.00070 -0.00161 -0.00151 0.00036 0.00012 -0.00036 -0.00107 -0.00131 -0.00179 -0.00035 0.00042 -0.00015 -0.00138 -0.00061 -0.00118 -0.00005 -0.00060 0.00040 0.00110 0.00055 0.00155 -0.00009 -0.00063 0.00036 1.84528 1.85034 3.49259 3.54720 3.50919 1.85228 3.42288 1.86627 1.82382 3.33454 3.34770 1.85421 1.85469 3.43457 1.82355 1.85447 1.82404 3.39659 1.82327 1.86422 3.33650 1.86069 1.82321 1.81320 1.63063 1.74817 2.89121 1.83462 1.66385 1.92783 1.71963 1.74256 1.81300 1.60997 1.92256 1.83415 1.73462 1.88145 1.82958 2.23930 1.77325 1.53376 1.86225 2.11631 1.89224 1.48974 1.86351 2.18286 1.92969 2.10712 1.86078 3.02567 2.92563 2.99132 3.01996 3.07522 3.03001 2.91758 2.97038 3.28184 3.03498 3.11479 3.02862 3.03911 3.11699 3.17822 3.23800 -1.27251 0.49647 0.35537 -1.40426 2.17345 0.41382 0.36993 -1.47629 -1.27929 -3.12551 -3.10621 -0.96982 0.92158 -2.44824 -0.61350 -0.50266 1.33209 0.50694 2.87970 -1.04475 2.36765 -1.54277 0.81597 -1.10541 -2.99821 0.64205 -1.25074 1.53849 -0.37318 -2.56985 -2.83435 1.53716 -0.65950 -1.35720 0.49031 2.68008 0.56493 2.41244 -1.68098 0.28913 -1.25291 2.68208 -2.04495 2.69619 0.34800 2.04164 0.49960 -1.84859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.001708 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.410004e-07 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 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 10 11 13 13 14 16 16 16 19 19 2 3 8 16 11 11 19 6 9 18 7 8 10 13 12 14 15 19 17 18 20 20 21 0.9764 0.9792 1.8492 1.8778 1.8568 0.9802 1.8113 0.9877 0.9651 1.7646 1.771 0.9812 0.9814 1.8177 0.965 0.9814 0.9652 1.7968 0.9648 0.9865 1.7661 0.9846 0.9648 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 9 6 6 8 3 3 4 10 10 14 2 2 2 17 17 18 4 4 4 14 14 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 8 8 16 9 18 18 8 10 10 4 12 12 14 15 15 17 18 20 18 20 20 14 20 21 20 21 21 103.8726 93.4212 100.129 165.6798 105.1081 95.3512 110.4905 98.5735 99.8531 103.8753 92.2362 110.2189 105.0839 99.3951 107.8496 104.8196 128.3583 101.5969 87.8937 106.7086 121.2221 108.3608 85.34 106.7363 125.0793 110.5521 120.7719 106.6144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 11 5 1 7 13 5 16 1 11 5 1 7 13 5 3 4 6 8 10 14 18 20 3 4 6 8 10 14 18 11 19 7 7 13 19 16 19 11 19 7 7 13 19 16 10 1 2 14 3 1 8 3 10 1 2 14 3 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.692 171.3992 173.0028 176.187 173.6297 167.165 170.175 188.0479 173.8935 178.4409 173.4662 174.1057 178.6189 182.0807 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 8 2 2 3 3 2 2 8 8 1 1 1 9 9 18 18 6 6 6 9 9 9 6 6 8 8 3 3 3 12 12 12 10 10 10 15 15 15 2 2 2 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 2 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 6 10 6 10 4 12 4 12 17 18 20 8 10 8 10 2 17 20 2 17 20 14 15 14 15 14 20 21 14 20 21 4 20 21 4 20 21 4 14 21 4 14 21 4 14 -72.8492 28.4678 20.3563 -80.4751 124.5021 23.6707 21.1852 -84.5913 -73.2959 -179.0725 -178.0147 -55.5557 52.7589 -140.3224 -35.191 -28.8078 76.3235 29.0094 165.0267 -59.9064 135.6259 -88.3568 46.7101 -63.2891 -171.7443 36.8792 -71.576 88.1281 -21.3886 -147.2209 -162.3351 88.1482 -37.684 -77.7418 28.0688 153.5658 32.4471 138.2577 -96.2453 16.5688 -71.7526 153.6489 -117.23 154.4485 19.85 116.9825 28.6611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189116719 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:-.9935,1.8056,-.6647;-.8902,1.6219,.2817;-.0712,1.8433,-.9885;1.8908,1.1393,-.6134;-2.0414,-1.3772,1.4077;-1.9344,-1.2576,.4322;-1.5686,-.8771,-1.2051;-1.4044,.0824,-1.0973;-1.5361,-2.1709,1.6095;-.672,-1.2674,-1.2613;1.717,1.7741,-1.336;2.0332,2.6171,-.9976;1.0141,-1.8965,-1.2235;1.3567,-1.3387,-.4972;1.3956,-1.5067,-2.0161;-.3949,.6732,1.9432;-.4062,.9279,2.8708;-1.0185,-.089,1.8552;1.8513,-.0988,.694;1.0809,.1712,1.2475;2.5931,-.2174,1.2948; 0.000000 0.969519 0.000000 0.978227 1.527413 0.000000 2.960792 2.961146 2.118020 0.000000 3.939949 3.404133 4.471562 5.087244 0.000000 3.386992 3.066715 3.886548 4.633644 0.988599 0.000000 2.796364 2.985917 3.112810 4.047688 2.701869 1.720234 0.000000 1.823657 2.129880 2.211396 3.494312 2.968350 2.101367 0.979315 0.000000 4.612906 4.070117 5.000896 5.257598 0.962274 1.542326 3.097876 3.524389 0.000000 3.146878 3.282781 3.179901 3.574911 3.001801 2.112265 0.979539 1.544407 3.131214 0.000000 2.792570 3.072038 1.822948 0.977464 5.619958 5.064586 4.223849 3.558380 5.900957 3.868236 0.000000 3.151239 3.342626 2.242173 1.533605 6.192128 5.727077 5.022499 4.272263 6.516274 4.740987 0.961892 0.000000 4.248347 4.274483 3.901158 3.218181 4.065567 3.441372 2.776705 3.127465 3.821612 1.800023 3.738940 4.632725 0.000000 3.929127 3.797385 3.522082 2.537506 3.895732 3.420717 3.044957 3.162799 3.674051 2.169003 3.243865 4.044291 0.977836 0.000000 4.301806 4.504748 3.798657 3.035435 4.853013 4.140622 3.137000 3.348025 4.709645 2.214003 3.365878 4.295292 0.962107 1.528717 0.000000 2.905473 1.976400 3.173124 3.460980 2.683605 2.894987 3.700337 3.257761 3.082577 3.756532 4.052855 4.280568 4.314707 3.615378 4.861465 0.000000 3.689821 2.723870 3.980458 4.178626 3.182514 3.613692 4.606743 4.178221 3.531338 4.686639 4.787629 4.875321 5.172836 4.425879 5.749411 0.962014 0.000000 3.152807 2.328080 3.566210 4.008407 1.704694 2.056536 3.207645 2.982584 2.159253 3.349833 4.597635 4.977445 4.108170 3.568862 4.777522 0.988719 1.562244 0.000000 3.683192 3.262944 3.209129 1.801022 4.158957 3.967737 3.988539 3.720446 4.075078 3.399433 2.765288 3.204819 2.758565 1.789092 3.087829 2.683662 3.299849 3.095881 0.000000 3.260489 2.631076 3.020363 2.248553 3.488874 3.434871 3.759548 3.418049 3.530636 3.381793 3.106165 3.453932 3.222722 2.323714 3.683143 1.707067 2.327934 2.201074 0.986292 0.000000 4.560289 4.067323 4.069221 2.444413 4.778741 4.724847 4.899469 4.668261 4.578778 4.277525 3.413980 3.688302 3.413891 2.448898 3.749480 3.184636 3.576511 3.657095 0.961923 1.562057 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:.3979,-1.2246,1.7197;-.0025,-1.6129,.9267;1.2577,-.8887,1.3961;2.2639,-.1773,-.3265;-2.8227,-.1257,-.2661;-2.2803,.3704,.3949;-1.1388,1.0969,1.4572;-.5859,.3087,1.6363;-2.9076,.4789,-1.0099;-.6189,1.6091,.8038;2.7396,-.289,.5201;3.2571,-1.0911,.4018;.351,2.4057,-.4864;.5891,1.6068,-.9977;1.1615,2.6343,-.0212;-.7721,-1.7408,-.8892;-1.0374,-2.4859,-1.4369;-1.5889,-1.2075,-.7282;1.0875,.0276,-1.6747;.4008,-.6562,-1.4908;1.3514,-.088,-2.5925; 1.3316003 0.9937735 0.9156940 -19.12940 -19.12760 -19.12382 -19.12352 -19.12236 -19.11486 -19.11084 -1.03102 -1.02002 -1.01583 -1.01447 -1.00511 -1.00079 -0.99027 -0.54870 -0.54049 -0.53206 -0.53005 -0.52704 -0.52266 -0.51911 -0.43428 -0.42270 -0.40905 -0.40510 -0.39929 -0.39162 -0.37602 -0.33139 -0.32702 -0.32388 -0.32188 -0.32119 -0.31692 -0.31224 0.00700 0.04548 0.05315 0.06177 0.08048 0.09109 0.11072 0.11398 0.11476 0.13945 0.14689 0.14907 0.15567 0.15818 0.16503 0.17646 0.18352 0.18598 0.20277 0.21039 0.21490 0.22146 0.22667 0.23636 0.23939 0.25080 0.26025 0.26741 0.26874 0.27149 0.28214 0.28370 0.28809 0.29696 0.31298 0.34977 0.37372 0.39720 0.43792 0.45250 0.46782 0.48132 0.52195 0.52225 0.53458 0.54051 0.54986 0.55785 0.56870 0.58221 0.60863 0.62303 0.62680 0.63753 0.66589 0.68414 0.89679 0.93138 0.93921 0.96053 0.96544 0.99123 1.00470 1.02699 1.03973 1.04286 1.04714 1.05861 1.06735 1.07675 1.08041 1.08332 1.08600 1.09653 1.10799 1.11420 1.13625 1.22696 1.23449 1.25427 1.26798 1.28597 1.29526 1.31230 1.33054 1.33538 1.35625 1.35737 1.38195 1.38237 1.42195 1.43258 1.44349 1.47492 1.49492 1.51508 1.52461 1.56002 1.58153 1.60754 1.61738 1.63486 1.64843 1.66205 1.69205 1.69460 1.72823 1.75635 1.77225 1.78391 1.80766 1.82930 2.02333 2.03229 2.04149 2.05122 2.07222 2.20258 2.25117 2.30727 2.33455 2.33692 2.35545 2.38621 2.42288 2.47350 2.54594 2.57402 2.61498 2.64015 2.64710 2.68907 2.70324 2.71596 2.74539 2.74959 2.77971 2.79491 2.81623 2.85842 3.06332 3.08013 3.08845 3.09947 3.11297 3.11660 3.12699 3.14164 3.14786 3.16127 3.17254 3.18399 3.20298 3.20371 3.29770 3.31456 3.32395 3.32919 3.35267 3.36107 3.38077 3.68104 3.69131 3.69967 3.72748 3.73882 3.74549 3.79187 3.90324 3.91023 3.91846 3.92514 3.93757 3.95192 3.95450 5.00354 5.01226 5.01529 5.03041 5.03498 5.04560 5.05909 5.36383 5.39035 5.39814 5.41493 5.46421 5.48694 5.49716 5.64491 5.66367 5.67180 5.68156 5.69907 5.73762 5.77147 49.88221 49.88992 49.89971 49.92658 49.93605 49.93928 49.98515 1-A. 3.5773 -3.4499 -9.0044 10.2849 -49.4839 -47.6711 -48.3815 -0.5005 2.6511 6.9821 -0.9717 0.8411 0.1306 -0.5005 2.6511 6.9821 38.8768 -31.1295 -60.6183 11.5372 -10.7848 -29.8138 5.9901 -8.6533 -14.6304 4.0070 -896.7620 -525.8048 -405.2944 -90.8605 21.1178 47.5812 71.5783 -15.2400 30.2913 -177.2442 -186.8067 -173.8046 -15.9329 25.6957 16.9510 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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; 0.000000 0.976419 0.000000 0.979199 1.539710 0.000000 2.970454 2.966315 2.133157 0.000000 3.979804 3.430383 4.547137 5.214924 0.000000 3.437561 3.094764 3.958666 4.726659 0.987652 0.000000 2.821552 2.992331 3.137150 4.069133 2.751269 1.770974 0.000000 1.849183 2.142048 2.239463 3.527174 3.010743 2.148742 0.981155 0.000000 4.708336 4.143641 5.148037 5.479600 0.965139 1.550434 3.183466 3.614859 0.000000 3.152223 3.258851 3.188918 3.575871 3.070554 2.166665 0.981444 1.545233 3.261463 0.000000 2.825481 3.119390 1.856751 0.980207 5.720603 5.128614 4.195471 3.555900 6.084679 3.810727 0.000000 3.309708 3.555251 2.370066 1.544123 6.433448 5.914700 5.078826 4.365757 6.828016 4.745427 0.964990 0.000000 4.226242 4.200132 3.886400 3.162548 4.128746 3.478695 2.794473 3.137717 3.973156 1.817708 3.636380 4.538556 0.000000 3.867984 3.694912 3.464038 2.445521 4.013572 3.500059 3.073776 3.167269 3.909277 2.202189 3.114622 3.937149 0.981404 0.000000 4.431431 4.577158 3.931132 3.073704 4.983692 4.256681 3.244021 3.482577 4.900097 2.304641 3.359380 4.254464 0.965249 1.542548 0.000000 2.834186 1.877797 3.169203 3.574749 2.734837 2.919022 3.711428 3.249892 3.222528 3.783106 4.166034 4.560629 4.329882 3.653189 4.982844 0.000000 3.565147 2.589527 3.931547 4.293113 3.258796 3.652764 4.620709 4.154472 3.711022 4.730811 4.895761 5.155728 5.226629 4.506585 5.893928 0.964822 0.000000 3.140343 2.289986 3.608754 4.132815 1.764608 2.101040 3.263239 3.020470 2.288598 3.420217 4.714611 5.247445 4.158686 3.651234 4.923725 0.986483 1.565667 0.000000 3.629699 3.163888 3.182054 1.811311 4.276734 4.050540 4.037951 3.752904 4.311646 3.453288 2.773425 3.256053 2.774134 1.796818 3.172101 2.738519 3.385952 3.173443 0.000000 3.204547 2.530087 3.000509 2.297267 3.606131 3.515991 3.807867 3.448500 3.758635 3.432288 3.153884 3.600958 3.228520 2.332416 3.774566 1.766068 2.411716 2.278098 0.984607 0.000000 4.524698 3.985895 4.069523 2.494068 4.866939 4.775966 4.931409 4.695180 4.778000 4.309177 3.471632 3.788433 3.397217 2.435832 3.787202 3.250499 3.694799 3.717692 0.964805 1.563182 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:.3297,-1.2114,1.7053;-.0851,-1.5553,.891;1.2183,-.9227,1.4123;2.3038,-.2627,-.3013;-2.9028,.0287,-.2573;-2.3099,.528,.3547;-1.0736,1.2195,1.4175;-.579,.397,1.6211;-3.0581,.6255,-.9998;-.5132,1.6723,.751;2.7484,-.2903,.5719;3.4036,-.9948,.4979;.511,2.3253,-.6013;.7562,1.4815,-1.0384;1.3339,2.6528,-.2175;-.9048,-1.7625,-.7856;-1.1952,-2.5769,-1.2136;-1.7044,-1.1932,-.6871;1.1279,-.1572,-1.6749;.3952,-.7821,-1.4697;1.3487,-.287,-2.6051; 1.3429156 0.9700941 0.8906119 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= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.40739862e+00 -1.35727848e+00 -3.54262036e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002570052 0.000444883 -0.001997085 0.000352567 -0.001094226 0.004225418 0.001966336 0.000504504 -0.001115405 0.000594262 -0.002939269 0.002454326 -0.002210918 0.000591536 0.001090678 -0.000017057 0.000110654 -0.001407821 -0.002558306 -0.000954679 -0.001309653 -0.000085226 0.002290042 -0.000117772 0.000934551 -0.003178814 0.001315753 0.001616277 -0.001096173 -0.000423717 -0.001116173 -0.000349130 -0.003116925 0.001541488 0.003299907 0.000302097 -0.001905244 -0.002766836 0.000180118 0.001463915 0.002272944 0.002516814 0.001539368 0.000494660 -0.003415650 -0.000168404 0.001748372 -0.002275931 0.000069206 0.001079061 0.002704257 -0.000733997 -0.000183889 0.000408604 -0.000036995 -0.000326778 -0.002650115 -0.000992111 0.000612158 0.000941164 0.002316513 -0.000558929 0.001690844 0.004225418 0.001732020 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361533505882 -535.361539134536 -0.000005628654 -535.361539119495 0.000000015041 -535.361539210069 -0.000000090574 -535.361539211533 -0.000000001465 -535.361539211636 -0.000000000103 -535.361539211659 -0.000000000024 -535.361539212 7 5.335105353855e+02 -2.049544471316e+03 5.887834737761e+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) PT5048.100S Mon Apr 24 15:09:03 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 -0.726691 0.337497 0.396523 0.410737 -0.737261 0.418118 -0.815858 0.388166 0.311013 0.416009 -0.740647 0.321054 -0.698589 0.391580 0.304332 -0.776174 0.353134 0.432521 -0.748582 0.412563 0.350555 -0.00000 -19.13230 -19.13086 -19.12390 -19.12356 -19.12314 -19.11305 -19.11119 -1.02977 -1.01911 -1.01345 -1.01188 -1.00524 -0.99951 -0.98909 -0.54894 -0.54219 -0.53321 -0.52933 -0.52626 -0.52136 -0.51694 -0.43413 -0.42163 -0.40718 -0.40374 -0.39638 -0.38999 -0.37413 -0.33309 -0.32880 -0.32447 -0.32163 -0.32087 -0.31587 -0.31183 0.00676 0.04423 0.05291 0.06135 0.07896 0.08979 0.11138 0.11395 0.11467 0.13706 0.14610 0.14850 0.15559 0.15874 0.16533 0.17231 0.18137 0.18452 0.20380 0.20577 0.21238 0.22201 0.22635 0.23343 0.23938 0.24946 0.25947 0.26311 0.26881 0.27499 0.27643 0.27907 0.28555 0.28698 0.31208 0.34233 0.35981 0.39842 0.42268 0.43905 0.46387 0.47967 0.50818 0.51625 0.53431 0.54037 0.55103 0.55906 0.57158 0.58311 0.59727 0.61592 0.62002 0.64082 0.65807 0.67776 0.90064 0.93961 0.93990 0.96394 0.97494 0.99732 1.01264 1.02847 1.03142 1.04045 1.04194 1.05592 1.06225 1.07019 1.07399 1.08232 1.08765 1.09321 1.10271 1.11456 1.12936 1.22848 1.24421 1.25466 1.27010 1.27176 1.30022 1.30999 1.31598 1.32350 1.34409 1.35415 1.37812 1.38288 1.41555 1.42288 1.44168 1.46252 1.47405 1.50408 1.53099 1.56397 1.58419 1.60194 1.61459 1.63501 1.64703 1.66469 1.68082 1.69201 1.72051 1.76612 1.76722 1.77542 1.80311 1.82549 2.02206 2.03176 2.03522 2.04844 2.06458 2.20308 2.23250 2.28396 2.30781 2.32065 2.35736 2.36561 2.41249 2.44830 2.53322 2.56054 2.58090 2.59864 2.61959 2.68275 2.68644 2.70543 2.71759 2.73802 2.76441 2.77207 2.80736 2.84814 3.06284 3.07553 3.08219 3.09144 3.10477 3.11500 3.12761 3.13874 3.14665 3.15263 3.16662 3.17679 3.19048 3.20588 3.29138 3.31270 3.31747 3.32183 3.34339 3.34870 3.37149 3.68231 3.69459 3.69911 3.71932 3.72766 3.73587 3.78680 3.89347 3.90646 3.90937 3.92292 3.93383 3.93757 3.94519 5.00216 5.00547 5.00820 5.01808 5.02244 5.04750 5.05761 5.34212 5.37570 5.38952 5.41657 5.46447 5.47543 5.48633 5.63466 5.65256 5.65935 5.67054 5.69532 5.73661 5.75280 49.87469 49.88217 49.89433 49.91556 49.92846 49.93365 49.97192 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 -0.741234 0.358903 0.386737 0.401323 -0.730874 0.406107 -0.795818 0.380120 0.314212 0.407741 -0.738631 0.327049 -0.708782 0.394992 0.307558 -0.757121 0.354299 0.417233 -0.735455 0.398675 0.352968 0.00000 1.45906694e+00 -1.42383014e+00 -3.55198286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7086 -3.6190 -9.0282 10.4096 -45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373 1.5757 0.8964 -2.4721 0.2477 3.0868 6.3373 47.4826 -29.1405 -57.8418 8.2971 -11.3098 -30.0906 6.4959 -9.5000 -17.1434 3.4491 -866.1752 -493.6985 -397.8234 -89.2119 38.3033 60.5321 64.4287 -17.2808 30.2332 -172.7739 -188.1722 -181.5883 -20.5882 27.8009 9.9918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3615392 1.854E-9 3.863E-5 -2.9075891,-1.9702906,4.8778797,3.3444176,-0.4837269,0.7830827 C01 [X(H14O7)] 3.1593441 0.3296523 2.5850774 0.000087540 -0.000097501 -0.000056670 -0.000016263 0.000026922 0.000109548 -0.000076987 0.000049488 0.000008876 0.000038580 0.000003765 -0.000035370 0.000048148 0.000005463 -0.000048989 -0.000011931 -0.000027877 0.000069508 0.000012121 0.000016103 -0.000036537 -0.000009443 0.000024930 0.000002485 -0.000003202 0.000027050 -0.000001027 -0.000005303 0.000001884 0.000022067 0.000026883 -0.000026612 0.000043745 -0.000044945 -0.000009567 0.000003957 0.000027944 0.000038513 -0.000014710 -0.000003340 -0.000018381 -0.000024407 -0.000014913 -0.000006883 0.000022197 0.000073701 -0.000042106 -0.000092707 -0.000018420 0.000002080 -0.000014119 -0.000035629 -0.000020494 0.000035319 -0.000046908 0.000032788 -0.000004753 -0.000021798 0.000017116 0.000038149 -0.000005834 0.000003320 -0.000026561 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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-solo/ CONF75 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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; Optimization 7H2O-solo/ CONF75 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/CONF75/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 10 11 13 13 14 16 16 16 19 19 2 3 8 16 11 11 19 6 9 18 7 8 10 13 12 14 15 19 17 18 20 20 21 0.9764 0.9792 1.8492 1.8778 1.8568 0.9802 1.8113 0.9877 0.9651 1.7646 1.771 0.9812 0.9814 1.8177 0.965 0.9814 0.9652 1.7968 0.9648 0.9865 1.7661 0.9846 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 9 6 6 8 3 3 4 10 10 14 2 2 2 17 17 18 4 4 4 14 14 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 3 8 8 16 9 18 18 8 10 10 4 12 12 14 15 15 17 18 20 18 20 20 14 20 21 20 21 21 103.8726 93.4212 100.129 165.6798 105.1081 95.3512 110.4905 98.5735 99.8531 103.8753 92.2362 110.2189 105.0839 99.3951 107.8496 104.8196 128.3583 101.5969 87.8937 106.7086 121.2221 108.3608 85.34 106.7363 125.0793 110.5521 120.7719 106.6144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 11 5 1 7 13 5 16 1 11 5 1 7 13 5 16 3 4 6 8 10 14 18 20 3 4 6 8 10 14 18 20 11 19 7 7 13 19 16 19 11 19 7 7 13 19 16 19 10 1 2 14 3 1 8 3 10 1 2 14 3 1 8 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.3836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.692 171.3992 173.0028 176.187 173.6297 167.165 170.175 188.0479 173.8935 178.4409 173.4662 174.1057 178.6189 182.0807 185.5054 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 8 2 2 3 3 2 2 8 8 1 1 1 9 9 18 18 6 6 6 9 9 9 6 6 8 8 3 3 3 12 12 12 10 10 10 15 15 15 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 2 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 6 10 6 10 4 12 4 12 17 18 20 8 10 8 10 2 17 20 2 17 20 14 15 14 15 14 20 21 14 20 21 4 20 21 4 20 21 4 14 21 4 14 21 4 14 21 -72.8492 28.4678 20.3563 -80.4751 124.5021 23.6707 21.1852 -84.5913 -73.2959 -179.0725 -178.0147 -55.5557 52.7589 -140.3224 -35.191 -28.8078 76.3235 29.0094 165.0267 -59.9064 135.6259 -88.3568 46.7101 -63.2891 -171.7443 36.8792 -71.576 88.1281 -21.3886 -147.2209 -162.3351 88.1482 -37.684 -77.7418 28.0688 153.5658 32.4471 138.2577 -96.2453 16.5688 -71.7526 153.6489 -117.23 154.4485 19.85 116.9825 28.6611 -105.9374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00065 0.00072 0.00088 0.00096 0.00141 0.00214 0.00288 0.00354 0.00359 0.00467 0.00518 0.00536 0.00608 0.00724 0.00787 0.00796 0.00920 0.00945 0.01024 0.01100 0.01164 0.01227 0.01233 0.01272 0.01328 0.01369 0.01396 0.01542 0.01587 0.01616 0.01654 0.01759 0.01793 0.02001 0.02236 0.04181 0.04620 0.04751 0.05232 0.05615 0.06183 0.06365 0.40352 0.40985 0.42517 0.43658 0.44255 0.44361 0.45477 0.46775 0.46986 0.52623 0.52645 0.52731 0.52803 0.52844 Angle between quadratic step and forces= 68.56 degrees. 1 2 3 0.00238354 0.00000896 0.00000000 0.00001091 0.00000347 0.00000347 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.84516 1.85042 3.49445 3.54852 3.50875 1.85232 3.42288 1.86639 1.82385 3.33463 3.34666 1.85412 1.85466 3.43497 1.82357 1.85458 1.82406 3.39549 1.82325 1.86418 3.33739 1.86064 1.82322 1.81292 1.63051 1.74758 2.89166 1.83448 1.66419 1.92842 1.72043 1.74277 1.81297 1.60983 1.92368 1.83406 1.73477 1.88233 1.82945 2.24027 1.77320 1.53403 1.86242 2.11572 1.89125 1.48946 1.86290 2.18305 1.92950 2.10787 1.86077 3.02612 2.92678 2.99148 3.01947 3.07504 3.03041 2.91758 2.97011 3.28206 3.03501 3.11438 3.02756 3.03872 3.11749 3.17791 3.23768 -1.27146 0.49686 0.35528 -1.40456 2.17297 0.41313 0.36975 -1.47640 -1.27925 -3.12540 -3.10694 -0.96963 0.92082 -2.44909 -0.61420 -0.50279 1.33210 0.50631 2.88026 -1.04556 2.36712 -1.54212 0.81524 -1.10460 -2.99750 0.64366 -1.24924 1.53813 -0.37330 -2.56949 -2.83328 1.53848 -0.65771 -1.35685 0.48989 2.68023 0.56631 2.41305 -1.67980 0.28918 -1.25232 2.68168 -2.04605 2.69564 0.34645 2.04173 0.50023 -1.84896 0.00004 -0.00006 -0.00003 -0.00005 0.00001 -0.00005 -0.00002 -0.00005 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 -0.00000 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00021 -0.00500 -0.00472 0.00232 -0.00000 -0.00189 -0.00024 -0.00005 -0.00243 0.00218 0.00024 -0.00007 0.00080 -0.00005 -0.00005 -0.00007 0.00005 -0.00002 0.00019 -0.00374 0.00013 -0.00004 0.00043 0.00251 0.00320 -0.00157 0.00010 0.00121 -0.00089 -0.00111 -0.00099 -0.00033 -0.00059 -0.00702 0.00001 0.00012 -0.00000 0.00006 -0.00689 0.00053 0.00015 0.00017 0.00365 0.00304 0.00059 0.00213 -0.00129 0.00064 -0.00185 0.00023 -0.00021 -0.00156 -0.00105 -0.00083 -0.00117 0.00053 -0.00103 -0.00138 0.00108 0.00064 0.00030 0.00065 0.00119 -0.00017 0.00168 0.00116 -0.00594 -0.00191 -0.00052 0.00074 0.00050 0.00177 0.00300 0.00401 -0.00004 0.00097 0.00550 0.00118 0.00433 0.00118 0.00042 0.00051 -0.00026 0.00024 -0.00760 -0.00013 0.00049 -0.00735 0.00012 0.00032 0.00036 -0.00103 -0.00099 -0.00194 -0.00266 -0.00427 -0.01014 -0.01086 -0.01247 -0.00247 0.00004 -0.00066 -0.00231 0.00021 -0.00049 0.00115 0.00014 0.00189 0.00843 0.00742 0.00917 0.00147 0.00046 0.00221 0.00033 -0.00021 -0.00500 -0.00472 0.00232 -0.00000 -0.00189 -0.00024 -0.00005 -0.00244 0.00218 0.00024 -0.00007 0.00080 -0.00005 -0.00005 -0.00007 0.00005 -0.00002 0.00019 -0.00374 0.00013 -0.00004 0.00042 0.00251 0.00320 -0.00157 0.00010 0.00121 -0.00089 -0.00112 -0.00099 -0.00033 -0.00059 -0.00702 0.00000 0.00012 -0.00000 0.00006 -0.00688 0.00053 0.00015 0.00015 0.00365 0.00303 0.00059 0.00213 -0.00129 0.00064 -0.00185 0.00023 -0.00021 -0.00155 -0.00105 -0.00083 -0.00117 0.00053 -0.00103 -0.00138 0.00108 0.00065 0.00030 0.00065 0.00119 -0.00017 0.00168 0.00116 -0.00594 -0.00191 -0.00052 0.00074 0.00050 0.00177 0.00301 0.00401 -0.00004 0.00096 0.00550 0.00118 0.00432 0.00118 0.00042 0.00051 -0.00025 0.00024 -0.00760 -0.00013 0.00049 -0.00735 0.00012 0.00032 0.00036 -0.00103 -0.00099 -0.00194 -0.00266 -0.00427 -0.01014 -0.01086 -0.01247 -0.00247 0.00004 -0.00066 -0.00231 0.00020 -0.00049 0.00115 0.00014 0.00189 0.00844 0.00743 0.00918 0.00147 0.00046 0.00221 1.84549 1.85021 3.48945 3.54380 3.51107 1.85232 3.42099 1.86615 1.82379 3.33219 3.34883 1.85436 1.85459 3.43577 1.82352 1.85453 1.82399 3.39554 1.82323 1.86437 3.33364 1.86077 1.82318 1.81334 1.63302 1.75078 2.89009 1.83458 1.66540 1.92753 1.71932 1.74178 1.81264 1.60924 1.91666 1.83406 1.73489 1.88233 1.82951 2.23339 1.77373 1.53418 1.86257 2.11937 1.89429 1.49005 1.86503 2.18175 1.93014 2.10602 1.86101 3.02591 2.92522 2.99043 3.01864 3.07388 3.03094 2.91655 2.96873 3.28313 3.03566 3.11469 3.02821 3.03991 3.11732 3.17959 3.23884 -1.27739 0.49495 0.35476 -1.40381 2.17348 0.41490 0.37276 -1.47239 -1.27930 -3.12444 -3.10145 -0.96845 0.92514 -2.44790 -0.61378 -0.50228 1.33184 0.50655 2.87266 -1.04569 2.36761 -1.54947 0.81537 -1.10428 -2.99715 0.64263 -1.25023 1.53619 -0.37596 -2.57376 -2.84342 1.52762 -0.67018 -1.35932 0.48994 2.67957 0.56400 2.41326 -1.68029 0.29033 -1.25218 2.68357 -2.03761 2.70306 0.35563 2.04320 0.50069 -1.84674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.010792 0.002383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134969e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.8989654032 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) -0.0185247907 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.976419 0.000000 0.979199 1.539710 0.000000 2.970454 2.966315 2.133157 0.000000 3.979804 3.430383 4.547137 5.214924 0.000000 3.437561 3.094764 3.958666 4.726659 0.987652 0.000000 2.821552 2.992331 3.137150 4.069133 2.751269 1.770974 0.000000 1.849183 2.142048 2.239463 3.527174 3.010743 2.148742 0.981155 0.000000 4.708336 4.143641 5.148037 5.479600 0.965139 1.550434 3.183466 3.614859 0.000000 3.152223 3.258851 3.188918 3.575871 3.070554 2.166665 0.981444 1.545233 3.261463 0.000000 2.825481 3.119390 1.856751 0.980207 5.720603 5.128614 4.195471 3.555900 6.084679 3.810727 0.000000 3.309708 3.555251 2.370066 1.544123 6.433448 5.914700 5.078826 4.365757 6.828016 4.745427 0.964990 0.000000 4.226242 4.200132 3.886400 3.162548 4.128746 3.478695 2.794473 3.137717 3.973156 1.817708 3.636380 4.538556 0.000000 3.867984 3.694912 3.464038 2.445521 4.013572 3.500059 3.073776 3.167269 3.909277 2.202189 3.114622 3.937149 0.981404 0.000000 4.431431 4.577158 3.931132 3.073704 4.983692 4.256681 3.244021 3.482577 4.900097 2.304641 3.359380 4.254464 0.965249 1.542548 0.000000 2.834186 1.877797 3.169203 3.574749 2.734837 2.919022 3.711428 3.249892 3.222528 3.783106 4.166034 4.560629 4.329882 3.653189 4.982844 0.000000 3.565147 2.589527 3.931547 4.293113 3.258796 3.652764 4.620709 4.154472 3.711022 4.730811 4.895761 5.155728 5.226629 4.506585 5.893928 0.964822 0.000000 3.140343 2.289986 3.608754 4.132815 1.764608 2.101040 3.263239 3.020470 2.288598 3.420217 4.714611 5.247445 4.158686 3.651234 4.923725 0.986483 1.565667 0.000000 3.629699 3.163888 3.182054 1.811311 4.276734 4.050540 4.037951 3.752904 4.311646 3.453288 2.773425 3.256053 2.774134 1.796818 3.172101 2.738519 3.385952 3.173443 0.000000 3.204547 2.530087 3.000509 2.297267 3.606131 3.515991 3.807867 3.448500 3.758635 3.432288 3.153884 3.600958 3.228520 2.332416 3.774566 1.766068 2.411716 2.278098 0.984607 0.000000 4.524698 3.985895 4.069523 2.494068 4.866939 4.775966 4.931409 4.695180 4.778000 4.309177 3.471632 3.788433 3.397217 2.435832 3.787202 3.250499 3.694799 3.717692 0.964805 1.563182 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:.3297,-1.2114,1.7053;-.0851,-1.5553,.891;1.2183,-.9227,1.4123;2.3038,-.2627,-.3013;-2.9028,.0287,-.2573;-2.3099,.528,.3547;-1.0736,1.2195,1.4175;-.579,.397,1.6211;-3.0581,.6255,-.9998;-.5132,1.6723,.751;2.7484,-.2903,.5719;3.4036,-.9948,.4979;.511,2.3253,-.6013;.7562,1.4815,-1.0384;1.3339,2.6528,-.2175;-.9048,-1.7625,-.7856;-1.1952,-2.5769,-1.2136;-1.7044,-1.1932,-.6871;1.1279,-.1572,-1.6749;.3952,-.7821,-1.4697;1.3487,-.287,-2.6051; 1.3429156 0.9700941 0.8906119 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= 2.72D-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 -535.361539211670 -535.361539212 1 5.335105395746e+02 -2.049544471313e+03 5.887834695836e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.98D+01 1.11D+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= 9.66D-01 1.34D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.06D-02 1.45D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.41D-05 5.85D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.09D-08 2.08D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.32D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.52D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.760 0.379 75.773 1.078 0.518 74.623 71.966 0.505 70.462 1.452 0.862 69.672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2340S Mon Apr 24 15:14:02 2023 -19.13230 -19.13086 -19.12390 -19.12356 -19.12314 -19.11305 -19.11120 -1.02977 -1.01911 -1.01345 -1.01188 -1.00524 -0.99951 -0.98909 -0.54894 -0.54219 -0.53321 -0.52933 -0.52626 -0.52136 -0.51694 -0.43413 -0.42163 -0.40718 -0.40374 -0.39638 -0.38999 -0.37413 -0.33309 -0.32880 -0.32447 -0.32163 -0.32087 -0.31587 -0.31183 0.00676 0.04423 0.05291 0.06135 0.07896 0.08979 0.11138 0.11395 0.11467 0.13706 0.14610 0.14850 0.15559 0.15874 0.16533 0.17231 0.18137 0.18452 0.20380 0.20577 0.21238 0.22201 0.22635 0.23343 0.23938 0.24946 0.25947 0.26311 0.26881 0.27499 0.27643 0.27907 0.28555 0.28698 0.31208 0.34233 0.35981 0.39842 0.42268 0.43905 0.46387 0.47967 0.50818 0.51625 0.53431 0.54037 0.55103 0.55906 0.57158 0.58311 0.59727 0.61592 0.62002 0.64082 0.65807 0.67776 0.90064 0.93961 0.93990 0.96394 0.97494 0.99732 1.01264 1.02847 1.03142 1.04045 1.04194 1.05592 1.06225 1.07019 1.07399 1.08232 1.08765 1.09321 1.10271 1.11456 1.12936 1.22848 1.24421 1.25466 1.27010 1.27176 1.30022 1.30999 1.31598 1.32350 1.34409 1.35415 1.37812 1.38288 1.41555 1.42288 1.44168 1.46252 1.47405 1.50408 1.53099 1.56397 1.58419 1.60194 1.61459 1.63501 1.64703 1.66469 1.68082 1.69201 1.72051 1.76612 1.76722 1.77542 1.80311 1.82549 2.02206 2.03176 2.03522 2.04844 2.06458 2.20308 2.23250 2.28396 2.30781 2.32065 2.35736 2.36561 2.41249 2.44830 2.53322 2.56054 2.58090 2.59864 2.61959 2.68275 2.68644 2.70543 2.71759 2.73802 2.76441 2.77207 2.80736 2.84814 3.06284 3.07553 3.08219 3.09144 3.10477 3.11500 3.12761 3.13874 3.14665 3.15263 3.16662 3.17679 3.19048 3.20588 3.29138 3.31270 3.31747 3.32183 3.34339 3.34870 3.37149 3.68231 3.69459 3.69911 3.71932 3.72766 3.73587 3.78680 3.89347 3.90646 3.90937 3.92292 3.93383 3.93757 3.94519 5.00216 5.00547 5.00820 5.01808 5.02244 5.04750 5.05761 5.34212 5.37570 5.38952 5.41657 5.46447 5.47543 5.48633 5.63466 5.65256 5.65935 5.67054 5.69532 5.73661 5.75280 49.87469 49.88217 49.89433 49.91556 49.92846 49.93365 49.97192 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 -0.741235 0.358903 0.386737 0.401322 -0.730874 0.406107 -0.795818 0.380120 0.314212 0.407741 -0.738630 0.327049 -0.708782 0.394992 0.307558 -0.757122 0.354299 0.417233 -0.735455 0.398675 0.352969 -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 0.004405 -0.010556 -0.007958 -0.010259 -0.006231 0.014410 0.016189 -0.00000 1.45906680e+00 -1.42383009e+00 -3.55198317e+00 7.77598280e+01 3.78658739e-01 7.57729921e+01 1.07795762e+00 5.18032636e-01 7.46234680e+01 -0.0014 -0.0009 0.0004 2.1982 8.3041 16.1214 41.1190 46.4818 48.2317 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 40.8359 46.3762 48.1783 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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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; 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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; 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/ CONF75 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 35 391.8989654032 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) -0.0185247907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976419 0.000000 0.979199 1.539710 0.000000 2.970454 2.966315 2.133157 0.000000 3.979804 3.430383 4.547137 5.214924 0.000000 3.437561 3.094764 3.958666 4.726659 0.987652 0.000000 2.821552 2.992331 3.137150 4.069133 2.751269 1.770974 0.000000 1.849183 2.142048 2.239463 3.527174 3.010743 2.148742 0.981155 0.000000 4.708336 4.143641 5.148037 5.479600 0.965139 1.550434 3.183466 3.614859 0.000000 3.152223 3.258851 3.188918 3.575871 3.070554 2.166665 0.981444 1.545233 3.261463 0.000000 2.825481 3.119390 1.856751 0.980207 5.720603 5.128614 4.195471 3.555900 6.084679 3.810727 0.000000 3.309708 3.555251 2.370066 1.544123 6.433448 5.914700 5.078826 4.365757 6.828016 4.745427 0.964990 0.000000 4.226242 4.200132 3.886400 3.162548 4.128746 3.478695 2.794473 3.137717 3.973156 1.817708 3.636380 4.538556 0.000000 3.867984 3.694912 3.464038 2.445521 4.013572 3.500059 3.073776 3.167269 3.909277 2.202189 3.114622 3.937149 0.981404 0.000000 4.431431 4.577158 3.931132 3.073704 4.983692 4.256681 3.244021 3.482577 4.900097 2.304641 3.359380 4.254464 0.965249 1.542548 0.000000 2.834186 1.877797 3.169203 3.574749 2.734837 2.919022 3.711428 3.249892 3.222528 3.783106 4.166034 4.560629 4.329882 3.653189 4.982844 0.000000 3.565147 2.589527 3.931547 4.293113 3.258796 3.652764 4.620709 4.154472 3.711022 4.730811 4.895761 5.155728 5.226629 4.506585 5.893928 0.964822 0.000000 3.140343 2.289986 3.608754 4.132815 1.764608 2.101040 3.263239 3.020470 2.288598 3.420217 4.714611 5.247445 4.158686 3.651234 4.923725 0.986483 1.565667 0.000000 3.629699 3.163888 3.182054 1.811311 4.276734 4.050540 4.037951 3.752904 4.311646 3.453288 2.773425 3.256053 2.774134 1.796818 3.172101 2.738519 3.385952 3.173443 0.000000 3.204547 2.530087 3.000509 2.297267 3.606131 3.515991 3.807867 3.448500 3.758635 3.432288 3.153884 3.600958 3.228520 2.332416 3.774566 1.766068 2.411716 2.278098 0.984607 0.000000 4.524698 3.985895 4.069523 2.494068 4.866939 4.775966 4.931409 4.695180 4.778000 4.309177 3.471632 3.788433 3.397217 2.435832 3.787202 3.250499 3.694799 3.717692 0.964805 1.563182 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:.3297,-1.2114,1.7053;-.0851,-1.5553,.891;1.2183,-.9227,1.4123;2.3038,-.2627,-.3013;-2.9028,.0287,-.2573;-2.3099,.528,.3547;-1.0736,1.2195,1.4175;-.579,.397,1.6211;-3.0581,.6255,-.9998;-.5132,1.6723,.751;2.7484,-.2903,.5719;3.4036,-.9948,.4979;.511,2.3253,-.6013;.7562,1.4815,-1.0384;1.3339,2.6528,-.2175;-.9048,-1.7625,-.7856;-1.1952,-2.5769,-1.2136;-1.7044,-1.1932,-.6871;1.1279,-.1572,-1.6749;.3952,-.7821,-1.4697;1.3487,-.287,-2.6051; 1.3429156 0.9700941 0.8906119 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= 2.72D-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 -535.361539211664 -535.361539212 1 5.335105334965e+02 -2.049544469922e+03 5.887834742704e+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. PT55.400S Mon Apr 24 15:14:10 2023 -19.13230 -19.13086 -19.12390 -19.12356 -19.12314 -19.11305 -19.11119 -1.02977 -1.01911 -1.01345 -1.01188 -1.00524 -0.99951 -0.98909 -0.54894 -0.54219 -0.53321 -0.52933 -0.52626 -0.52136 -0.51694 -0.43413 -0.42163 -0.40718 -0.40374 -0.39638 -0.38999 -0.37413 -0.33309 -0.32880 -0.32447 -0.32163 -0.32087 -0.31587 -0.31183 0.00676 0.04423 0.05291 0.06135 0.07896 0.08979 0.11138 0.11395 0.11467 0.13706 0.14610 0.14850 0.15559 0.15874 0.16533 0.17231 0.18137 0.18452 0.20380 0.20577 0.21238 0.22201 0.22635 0.23343 0.23938 0.24946 0.25947 0.26311 0.26881 0.27499 0.27643 0.27907 0.28555 0.28698 0.31208 0.34233 0.35981 0.39842 0.42268 0.43905 0.46387 0.47967 0.50818 0.51625 0.53431 0.54037 0.55103 0.55906 0.57158 0.58311 0.59727 0.61592 0.62002 0.64082 0.65807 0.67776 0.90064 0.93961 0.93990 0.96394 0.97494 0.99732 1.01264 1.02847 1.03142 1.04045 1.04194 1.05592 1.06225 1.07019 1.07399 1.08232 1.08765 1.09321 1.10271 1.11456 1.12936 1.22848 1.24421 1.25466 1.27010 1.27176 1.30022 1.30999 1.31598 1.32350 1.34409 1.35415 1.37812 1.38288 1.41555 1.42288 1.44168 1.46252 1.47405 1.50408 1.53099 1.56397 1.58419 1.60194 1.61459 1.63501 1.64703 1.66469 1.68082 1.69201 1.72051 1.76612 1.76722 1.77542 1.80311 1.82549 2.02206 2.03176 2.03522 2.04844 2.06458 2.20308 2.23250 2.28396 2.30781 2.32065 2.35736 2.36561 2.41249 2.44830 2.53322 2.56054 2.58090 2.59864 2.61959 2.68275 2.68644 2.70543 2.71759 2.73802 2.76441 2.77207 2.80736 2.84814 3.06284 3.07553 3.08219 3.09144 3.10477 3.11500 3.12761 3.13874 3.14665 3.15263 3.16662 3.17679 3.19048 3.20588 3.29138 3.31270 3.31747 3.32183 3.34339 3.34870 3.37149 3.68231 3.69459 3.69911 3.71932 3.72766 3.73587 3.78680 3.89347 3.90646 3.90937 3.92292 3.93383 3.93757 3.94519 5.00216 5.00547 5.00820 5.01808 5.02244 5.04750 5.05761 5.34212 5.37570 5.38952 5.41657 5.46447 5.47543 5.48633 5.63466 5.65256 5.65935 5.67054 5.69532 5.73661 5.75280 49.87469 49.88217 49.89433 49.91556 49.92846 49.93365 49.97192 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 -0.741234 0.358903 0.386737 0.401323 -0.730874 0.406107 -0.795818 0.380120 0.314212 0.407741 -0.738631 0.327049 -0.708782 0.394992 0.307559 -0.757121 0.354299 0.417232 -0.735455 0.398675 0.352968 -0.00000 3.7086 -3.6190 -9.0282 10.4096 -45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373 1.5757 0.8964 -2.4721 0.2477 3.0868 6.3373 47.4826 -29.1405 -57.8418 8.2971 -11.3098 -30.0906 6.4959 -9.5000 -17.1434 3.4491 -866.1752 -493.6985 -397.8234 -89.2119 38.3033 60.5321 64.4287 -17.2808 30.2332 -172.7739 -188.1722 -181.5883 -20.5882 27.8009 9.9918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615392 RMSD=2.344e-09 Dipole=3.1593442,0.3296524,2.5850773 Quadrupole=-2.9075884,-1.9702906,4.877879,3.3444175,-0.4837267,0.7830827 PG=C01 [X(H14O7)] 0 -0.97675537 1.8197892827 -0.5566029122 0 -0.8336099189 1.5653073114 0.3751386792 0 -0.0716127408 1.8797399658 -0.9253222848 0 1.9161590116 1.1532290057 -0.6582947802 0 -2.097940367 -1.4476708339 1.4196276128 0 -1.9580613813 -1.316959048 0.4507084209 0 -1.577478364 -0.8569088453 -1.2165823279 0 -1.4249914409 0.1015806252 -1.0726668389 0 -1.6811510167 -2.2943267316 1.6219980792 0 -0.6730104919 -1.2304639845 -1.2915894651 0 1.7129413049 1.7381826504 -1.4181217186 0 2.1770629572 2.5632797109 -1.2310080507 0 1.0416794096 -1.8309645506 -1.2341282982 0 1.3974338394 -1.2337811519 -0.5413338363 0 1.4798275919 -1.5533426235 -2.0481666136 0 -0.4496633221 0.6624657423 1.9762579758 0 -0.5097744118 0.9945415378 2.8801346038 0 -1.0575141993 -0.1122864778 1.9177282019 0 1.875486566 -0.0346467586 0.7085055373 0 1.1033363251 0.205710236 1.2701671285 0 2.6086847484 -0.2137154584 1.3095081257 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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; 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/ CONF75 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 35 391.8989654032 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) -0.0185247907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976419 0.000000 0.979199 1.539710 0.000000 2.970454 2.966315 2.133157 0.000000 3.979804 3.430383 4.547137 5.214924 0.000000 3.437561 3.094764 3.958666 4.726659 0.987652 0.000000 2.821552 2.992331 3.137150 4.069133 2.751269 1.770974 0.000000 1.849183 2.142048 2.239463 3.527174 3.010743 2.148742 0.981155 0.000000 4.708336 4.143641 5.148037 5.479600 0.965139 1.550434 3.183466 3.614859 0.000000 3.152223 3.258851 3.188918 3.575871 3.070554 2.166665 0.981444 1.545233 3.261463 0.000000 2.825481 3.119390 1.856751 0.980207 5.720603 5.128614 4.195471 3.555900 6.084679 3.810727 0.000000 3.309708 3.555251 2.370066 1.544123 6.433448 5.914700 5.078826 4.365757 6.828016 4.745427 0.964990 0.000000 4.226242 4.200132 3.886400 3.162548 4.128746 3.478695 2.794473 3.137717 3.973156 1.817708 3.636380 4.538556 0.000000 3.867984 3.694912 3.464038 2.445521 4.013572 3.500059 3.073776 3.167269 3.909277 2.202189 3.114622 3.937149 0.981404 0.000000 4.431431 4.577158 3.931132 3.073704 4.983692 4.256681 3.244021 3.482577 4.900097 2.304641 3.359380 4.254464 0.965249 1.542548 0.000000 2.834186 1.877797 3.169203 3.574749 2.734837 2.919022 3.711428 3.249892 3.222528 3.783106 4.166034 4.560629 4.329882 3.653189 4.982844 0.000000 3.565147 2.589527 3.931547 4.293113 3.258796 3.652764 4.620709 4.154472 3.711022 4.730811 4.895761 5.155728 5.226629 4.506585 5.893928 0.964822 0.000000 3.140343 2.289986 3.608754 4.132815 1.764608 2.101040 3.263239 3.020470 2.288598 3.420217 4.714611 5.247445 4.158686 3.651234 4.923725 0.986483 1.565667 0.000000 3.629699 3.163888 3.182054 1.811311 4.276734 4.050540 4.037951 3.752904 4.311646 3.453288 2.773425 3.256053 2.774134 1.796818 3.172101 2.738519 3.385952 3.173443 0.000000 3.204547 2.530087 3.000509 2.297267 3.606131 3.515991 3.807867 3.448500 3.758635 3.432288 3.153884 3.600958 3.228520 2.332416 3.774566 1.766068 2.411716 2.278098 0.984607 0.000000 4.524698 3.985895 4.069523 2.494068 4.866939 4.775966 4.931409 4.695180 4.778000 4.309177 3.471632 3.788433 3.397217 2.435832 3.787202 3.250499 3.694799 3.717692 0.964805 1.563182 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:.3297,-1.2114,1.7053;-.0851,-1.5553,.891;1.2183,-.9227,1.4123;2.3038,-.2627,-.3013;-2.9028,.0287,-.2573;-2.3099,.528,.3547;-1.0736,1.2195,1.4175;-.579,.397,1.6211;-3.0581,.6255,-.9998;-.5132,1.6723,.751;2.7484,-.2903,.5719;3.4036,-.9948,.4979;.511,2.3253,-.6013;.7562,1.4815,-1.0384;1.3339,2.6528,-.2175;-.9048,-1.7625,-.7856;-1.1952,-2.5769,-1.2136;-1.7044,-1.1932,-.6871;1.1279,-.1572,-1.6749;.3952,-.7821,-1.4697;1.3487,-.287,-2.6051; 1.3429156 0.9700941 0.8906119 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= 2.72D-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 -535.361539211664 -535.361539212 1 5.335105334965e+02 -2.049544469922e+03 5.887834742704e+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 7.8068 158.82 0.0394 0.000 35 36 0.69091 -535.074645585 2 Singlet-A 7.8995 156.95 0.0700 0.000 34 36 0.68751 3 Singlet-A 7.9633 155.69 0.0511 0.000 32 36 0.19999 33 36 0.64859 33 38 0.11986 4 Singlet-A 8.0036 154.91 0.0478 0.000 32 36 0.63837 32 37 -0.16046 33 36 -0.19556 5 Singlet-A 8.0848 153.35 0.0192 0.000 30 36 0.24552 31 36 0.62655 31 37 0.13666 6 Singlet-A 8.1446 152.23 0.1006 0.000 30 36 0.63215 31 36 -0.22549 7 Singlet-A 8.2676 149.96 0.1314 0.000 29 36 0.67536 30 37 -0.10286 8 Singlet-A 8.9066 139.20 0.0123 0.000 35 37 0.66561 9 Singlet-A 9.0082 137.64 0.0046 0.000 31 37 -0.13618 32 37 -0.19822 34 37 0.59710 35 37 0.10333 35 38 -0.12724 10 Singlet-A 9.0423 137.12 0.0364 0.000 32 36 0.16531 32 37 0.49265 32 38 0.15508 32 39 -0.16572 32 40 -0.15151 33 37 -0.26947 34 37 0.20765 11 Singlet-A 9.0729 136.65 0.0097 0.000 31 37 -0.10462 32 37 0.22961 33 36 0.12670 33 37 0.48990 33 38 -0.31879 33 40 0.12487 12 Singlet-A 9.1194 135.96 0.0018 0.000 31 37 0.25339 33 37 0.11598 34 37 0.24832 34 38 -0.15908 35 37 -0.12249 35 38 0.53415 13 Singlet-A 9.1356 135.71 0.0328 0.000 31 36 -0.15130 31 37 0.51737 33 37 0.11321 33 38 0.11564 35 38 -0.34198 14 Singlet-A 9.2270 134.37 0.0376 0.000 28 36 0.14406 29 37 -0.14518 30 37 0.42310 30 38 -0.14373 31 38 -0.16132 34 38 0.34622 34 39 -0.10082 35 38 0.13388 35 39 -0.16175 15 Singlet-A 9.2463 134.09 0.0352 0.000 29 37 -0.11181 30 37 0.31656 33 38 -0.12561 34 38 -0.33007 34 39 0.17504 35 39 0.37964 16 Singlet-A 9.2755 133.67 0.0343 0.000 31 37 -0.15649 31 38 -0.12184 32 37 0.10621 32 38 0.17716 33 37 0.28107 33 38 0.44396 34 38 0.13527 34 39 0.11417 35 39 0.28136 17 Singlet-A 9.2996 133.32 0.0321 0.000 30 37 -0.17332 33 37 -0.14899 33 38 -0.21311 34 38 0.43531 34 39 0.16534 35 38 0.12798 35 39 0.34336 18 Singlet-A 9.3724 132.29 0.0055 0.000 28 36 0.12472 29 37 0.41774 30 37 0.17629 30 38 0.15170 32 37 -0.18678 32 38 0.34556 32 39 -0.14456 33 38 -0.16616 19 Singlet-A 9.4121 131.73 0.0285 0.000 28 36 0.31670 29 37 -0.18980 29 39 -0.10363 30 37 -0.30174 31 38 -0.29575 32 38 0.27881 33 38 -0.14095 34 39 -0.14145 20 Singlet-A 9.4241 131.56 0.0405 0.000 28 36 0.31167 29 38 0.11680 29 39 0.10671 30 38 0.26285 30 39 0.15320 32 38 -0.29875 32 39 -0.11588 33 38 0.11196 33 39 0.12755 34 39 -0.28901 35 39 0.12231 PT2385.900S Mon Apr 24 15:19:11 2023 -19.13230 -19.13086 -19.12390 -19.12356 -19.12314 -19.11305 -19.11119 -1.02977 -1.01911 -1.01345 -1.01188 -1.00524 -0.99951 -0.98909 -0.54894 -0.54219 -0.53321 -0.52933 -0.52626 -0.52136 -0.51694 -0.43413 -0.42163 -0.40718 -0.40374 -0.39638 -0.38999 -0.37413 -0.33309 -0.32880 -0.32447 -0.32163 -0.32087 -0.31587 -0.31183 0.00676 0.04423 0.05291 0.06135 0.07896 0.08979 0.11138 0.11395 0.11467 0.13706 0.14610 0.14850 0.15559 0.15874 0.16533 0.17231 0.18137 0.18452 0.20380 0.20577 0.21238 0.22201 0.22635 0.23343 0.23938 0.24946 0.25947 0.26311 0.26881 0.27499 0.27643 0.27907 0.28555 0.28698 0.31208 0.34233 0.35981 0.39842 0.42268 0.43905 0.46387 0.47967 0.50818 0.51625 0.53431 0.54037 0.55103 0.55906 0.57158 0.58311 0.59727 0.61592 0.62002 0.64082 0.65807 0.67776 0.90064 0.93961 0.93990 0.96394 0.97494 0.99732 1.01264 1.02847 1.03142 1.04045 1.04194 1.05592 1.06225 1.07019 1.07399 1.08232 1.08765 1.09321 1.10271 1.11456 1.12936 1.22848 1.24421 1.25466 1.27010 1.27176 1.30022 1.30999 1.31598 1.32350 1.34409 1.35415 1.37812 1.38288 1.41555 1.42288 1.44168 1.46252 1.47405 1.50408 1.53099 1.56397 1.58419 1.60194 1.61459 1.63501 1.64703 1.66469 1.68082 1.69201 1.72051 1.76612 1.76722 1.77542 1.80311 1.82549 2.02206 2.03176 2.03522 2.04844 2.06458 2.20308 2.23250 2.28396 2.30781 2.32065 2.35736 2.36561 2.41249 2.44830 2.53322 2.56054 2.58090 2.59864 2.61959 2.68275 2.68644 2.70543 2.71759 2.73802 2.76441 2.77207 2.80736 2.84814 3.06284 3.07553 3.08219 3.09144 3.10477 3.11500 3.12761 3.13874 3.14665 3.15263 3.16662 3.17679 3.19048 3.20588 3.29138 3.31270 3.31747 3.32183 3.34339 3.34870 3.37149 3.68231 3.69459 3.69911 3.71932 3.72766 3.73587 3.78680 3.89347 3.90646 3.90937 3.92292 3.93383 3.93757 3.94519 5.00216 5.00547 5.00820 5.01808 5.02244 5.04750 5.05761 5.34212 5.37570 5.38952 5.41657 5.46447 5.47543 5.48633 5.63466 5.65256 5.65935 5.67054 5.69532 5.73661 5.75280 49.87469 49.88217 49.89433 49.91556 49.92846 49.93365 49.97192 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 -0.741234 0.358903 0.386737 0.401323 -0.730874 0.406107 -0.795818 0.380120 0.314212 0.407741 -0.738631 0.327049 -0.708782 0.394992 0.307559 -0.757121 0.354299 0.417232 -0.735455 0.398675 0.352968 -0.00000 3.7086 -3.6190 -9.0282 10.4096 -45.3316 -46.0109 -49.3794 0.2477 3.0868 6.3373 1.5757 0.8964 -2.4721 0.2477 3.0868 6.3373 47.4826 -29.1405 -57.8418 8.2971 -11.3098 -30.0906 6.4959 -9.5000 -17.1434 3.4491 -866.1752 -493.6985 -397.8234 -89.2119 38.3033 60.5321 64.4287 -17.2808 30.2332 -172.7739 -188.1722 -181.5883 -20.5882 27.8009 9.9918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3615392 RMSD=2.344e-09 PG=C01 [X(H14O7)] 0 -0.97675537 1.8197892827 -0.5566029122 0 -0.8336099189 1.5653073114 0.3751386792 0 -0.0716127408 1.8797399658 -0.9253222848 0 1.9161590116 1.1532290057 -0.6582947802 0 -2.097940367 -1.4476708339 1.4196276128 0 -1.9580613813 -1.316959048 0.4507084209 0 -1.577478364 -0.8569088453 -1.2165823279 0 -1.4249914409 0.1015806252 -1.0726668389 0 -1.6811510167 -2.2943267316 1.6219980792 0 -0.6730104919 -1.2304639845 -1.2915894651 0 1.7129413049 1.7381826504 -1.4181217186 0 2.1770629572 2.5632797109 -1.2310080507 0 1.0416794096 -1.8309645506 -1.2341282982 0 1.3974338394 -1.2337811519 -0.5413338363 0 1.4798275919 -1.5533426235 -2.0481666136 0 -0.4496633221 0.6624657423 1.9762579758 0 -0.5097744118 0.9945415378 2.8801346038 0 -1.0575141993 -0.1122864778 1.9177282019 0 1.875486566 -0.0346467586 0.7085055373 0 1.1033363251 0.205710236 1.2701671285 0 2.6086847484 -0.2137154584 1.3095081257 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:-.9768,1.8198,-.5566;-.8336,1.5653,.3751;-.0716,1.8797,-.9253;1.9162,1.1532,-.6583;-2.0979,-1.4477,1.4196;-1.9581,-1.317,.4507;-1.5775,-.8569,-1.2166;-1.425,.1016,-1.0727;-1.6812,-2.2943,1.622;-.673,-1.2305,-1.2916;1.7129,1.7382,-1.4181;2.1771,2.5633,-1.231;1.0417,-1.831,-1.2341;1.3974,-1.2338,-.5413;1.4798,-1.5533,-2.0482;-.4497,.6625,1.9763;-.5098,.9945,2.8801;-1.0575,-.1123,1.9177;1.8755,-.0346,.7085;1.1033,.2057,1.2702;2.6087,-.2137,1.3095; 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/ CONF75 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 35 391.8989654032 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) -0.0185247907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976419 0.000000 0.979199 1.539710 0.000000 2.970454 2.966315 2.133157 0.000000 3.979804 3.430383 4.547137 5.214924 0.000000 3.437561 3.094764 3.958666 4.726659 0.987652 0.000000 2.821552 2.992331 3.137150 4.069133 2.751269 1.770974 0.000000 1.849183 2.142048 2.239463 3.527174 3.010743 2.148742 0.981155 0.000000 4.708336 4.143641 5.148037 5.479600 0.965139 1.550434 3.183466 3.614859 0.000000 3.152223 3.258851 3.188918 3.575871 3.070554 2.166665 0.981444 1.545233 3.261463 0.000000 2.825481 3.119390 1.856751 0.980207 5.720603 5.128614 4.195471 3.555900 6.084679 3.810727 0.000000 3.309708 3.555251 2.370066 1.544123 6.433448 5.914700 5.078826 4.365757 6.828016 4.745427 0.964990 0.000000 4.226242 4.200132 3.886400 3.162548 4.128746 3.478695 2.794473 3.137717 3.973156 1.817708 3.636380 4.538556 0.000000 3.867984 3.694912 3.464038 2.445521 4.013572 3.500059 3.073776 3.167269 3.909277 2.202189 3.114622 3.937149 0.981404 0.000000 4.431431 4.577158 3.931132 3.073704 4.983692 4.256681 3.244021 3.482577 4.900097 2.304641 3.359380 4.254464 0.965249 1.542548 0.000000 2.834186 1.877797 3.169203 3.574749 2.734837 2.919022 3.711428 3.249892 3.222528 3.783106 4.166034 4.560629 4.329882 3.653189 4.982844 0.000000 3.565147 2.589527 3.931547 4.293113 3.258796 3.652764 4.620709 4.154472 3.711022 4.730811 4.895761 5.155728 5.226629 4.506585 5.893928 0.964822 0.000000 3.140343 2.289986 3.608754 4.132815 1.764608 2.101040 3.263239 3.020470 2.288598 3.420217 4.714611 5.247445 4.158686 3.651234 4.923725 0.986483 1.565667 0.000000 3.629699 3.163888 3.182054 1.811311 4.276734 4.050540 4.037951 3.752904 4.311646 3.453288 2.773425 3.256053 2.774134 1.796818 3.172101 2.738519 3.385952 3.173443 0.000000 3.204547 2.530087 3.000509 2.297267 3.606131 3.515991 3.807867 3.448500 3.758635 3.432288 3.153884 3.600958 3.228520 2.332416 3.774566 1.766068 2.411716 2.278098 0.984607 0.000000 4.524698 3.985895 4.069523 2.494068 4.866939 4.775966 4.931409 4.695180 4.778000 4.309177 3.471632 3.788433 3.397217 2.435832 3.787202 3.250499 3.694799 3.717692 0.964805 1.563182 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:.3297,-1.2114,1.7053;-.0851,-1.5553,.891;1.2183,-.9227,1.4123;2.3038,-.2627,-.3013;-2.9028,.0287,-.2573;-2.3099,.528,.3547;-1.0736,1.2195,1.4175;-.579,.397,1.6211;-3.0581,.6255,-.9998;-.5132,1.6723,.751;2.7484,-.2903,.5719;3.4036,-.9948,.4979;.511,2.3253,-.6013;.7562,1.4815,-1.0384;1.3339,2.6528,-.2175;-.9048,-1.7625,-.7856;-1.1952,-2.5769,-1.2136;-1.7044,-1.1932,-.6871;1.1279,-.1572,-1.6749;.3952,-.7821,-1.4697;1.3487,-.287,-2.6051; 1.3429156 0.9700941 0.8906119 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= 1.63D-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 -535.367029512980 -535.380497442553 -0.013467929573 -535.380559281919 -0.000061839366 -535.380571111160 -0.000011829241 -535.380577642896 -0.000006531736 -535.380577690283 -0.000000047386 -535.380577701003 -0.000000010721 -535.380577701247 -0.000000000244 -535.380577701 8 5.334618609676e+02 -2.049686602279e+03 5.889552406669e+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. PT633.400S Mon Apr 24 15:20:31 2023 -19.13209 -19.13057 -19.12370 -19.12339 -19.12288 -19.11294 -19.11094 -1.02890 -1.01815 -1.01236 -1.01079 -1.00417 -0.99839 -0.98789 -0.54797 -0.54114 -0.53216 -0.52817 -0.52508 -0.52021 -0.51579 -0.43406 -0.42169 -0.40744 -0.40392 -0.39667 -0.39015 -0.37432 -0.33335 -0.32904 -0.32469 -0.32192 -0.32112 -0.31605 -0.31204 0.00561 0.04270 0.05127 0.05961 0.07696 0.08818 0.11051 0.11272 0.11403 0.13591 0.14494 0.14729 0.15396 0.15709 0.16342 0.17065 0.17897 0.18267 0.20001 0.20215 0.20889 0.21947 0.22196 0.22936 0.23504 0.24556 0.25556 0.25699 0.26638 0.27195 0.27443 0.27586 0.28295 0.28418 0.30411 0.32720 0.34134 0.37920 0.40142 0.42318 0.44657 0.46074 0.48231 0.49312 0.50382 0.50805 0.52078 0.52797 0.53143 0.53768 0.55435 0.56345 0.57239 0.58564 0.59022 0.60261 0.62790 0.63666 0.64703 0.66483 0.66985 0.67958 0.71065 0.71158 0.71844 0.73483 0.74601 0.75135 0.76339 0.78452 0.80714 0.81044 0.81561 0.84142 0.86662 0.87628 0.88026 0.88493 0.89177 0.90444 0.91823 0.92527 0.93016 0.93722 0.94022 0.95935 0.95995 0.96673 0.97699 1.00010 1.01322 1.02073 1.02765 1.03454 1.04333 1.04991 1.05885 1.07101 1.07847 1.08640 1.09155 1.10408 1.11556 1.12562 1.12995 1.14286 1.15470 1.17889 1.18552 1.20556 1.20725 1.21624 1.22915 1.24232 1.27193 1.27574 1.28776 1.29376 1.31469 1.33347 1.35861 1.37081 1.39467 1.39856 1.40507 1.41635 1.43006 1.45281 1.47050 1.50827 1.51929 1.53362 1.54499 1.55143 1.55663 1.57483 1.59220 1.60339 1.62582 1.63871 1.67259 1.70611 1.72493 1.74991 1.79380 1.84356 1.85546 1.87088 1.92482 1.95860 2.05193 2.05379 2.07911 2.11505 2.19480 2.21337 2.23799 2.24176 2.28696 2.33397 2.34847 2.70603 2.71082 2.72098 2.72802 2.75103 2.76385 2.76811 2.78725 2.80732 2.81308 2.87254 2.89814 2.95991 3.00411 3.09397 3.11149 3.12973 3.14585 3.16455 3.19146 3.20709 3.21788 3.23897 3.27556 3.28056 3.29820 3.30570 3.32937 3.33306 3.35513 3.37748 3.38125 3.38744 3.39938 3.42140 3.44203 3.45395 3.46701 3.47368 3.47926 3.49463 3.50678 3.52210 3.53821 3.55472 3.55722 3.56678 3.60137 3.64340 3.78112 3.81132 3.82318 3.85491 3.87475 3.92613 3.96646 4.00657 4.01160 4.02412 4.02948 4.04830 4.11771 4.13660 4.15508 4.17472 4.19276 4.20404 4.21985 4.25021 4.26219 4.30321 4.33242 4.34384 4.35476 4.35777 4.40381 4.40664 4.63031 4.64065 4.64812 4.65688 4.66039 4.75248 4.76775 4.80749 4.84115 4.86476 4.88056 4.89724 4.90840 4.91167 5.01811 5.02364 5.02476 5.03821 5.04563 5.14357 5.15539 5.16380 5.17788 5.18676 5.20876 5.21611 5.24937 5.25598 5.26143 5.28356 5.29160 5.30067 5.31340 5.32137 5.33212 5.36046 5.36333 5.37044 5.37994 5.38927 5.40790 5.42274 5.43416 5.44505 5.45728 5.46140 5.46982 5.52373 5.53487 5.56437 5.58718 5.59054 5.59960 5.60548 5.61640 5.62617 5.63431 5.66334 5.67497 5.70749 5.72602 5.75157 5.77606 5.79286 5.80380 5.81356 5.85263 5.87224 5.92397 5.93534 6.93065 6.94230 6.95907 6.97389 6.98488 6.99822 7.00940 7.02198 7.03184 7.04311 7.07866 7.09313 7.09415 7.16008 14.35266 14.36471 14.37040 14.37171 14.37758 14.38023 14.38483 14.39425 14.39948 14.40069 14.40958 14.41383 14.43692 14.44466 14.45060 14.46332 14.46899 14.47731 14.48297 14.48787 14.51173 14.66831 14.67580 14.68048 14.68591 14.68787 14.70235 14.70780 15.05924 15.06399 15.06527 15.07571 15.07771 15.08194 15.09153 50.00186 50.01668 50.02236 50.03329 50.05039 50.07353 50.08450 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 -0.787711 0.375751 0.414297 0.456535 -0.794946 0.489598 -0.858162 0.409490 0.288720 0.440769 -0.770041 0.293766 -0.741385 0.444697 0.286102 -0.741656 0.310491 0.464382 -0.730323 0.440448 0.309179 -0.00000 3.4943 -3.4930 -8.6864 9.9933 -44.8600 -45.5258 -48.6611 0.3798 3.0315 6.1664 1.4890 0.8232 -2.3121 0.3798 3.0315 6.1664 45.1134 -27.7809 -55.5117 7.5277 -11.1882 -28.5631 6.3283 -9.4348 -16.7095 3.3651 -857.5647 -488.2896 -392.3230 -85.1202 39.2353 59.1918 63.2001 -17.9194 28.7381 -173.1013 -186.4656 -179.2661 -19.5732 27.3981 9.0484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3805777 RMSD=7.964e-09 Dipole=3.0167269,0.3072357,2.5025638 Quadrupole=-2.8225457,-2.0017099,4.8242556,3.1722548,-0.4868345,0.7291978 PG=C01 [X(H14O7)] 0 -0.97675537 1.8197892827 -0.5566029122 0 -0.8336099189 1.5653073114 0.3751386792 0 -0.0716127408 1.8797399658 -0.9253222848 0 1.9161590116 1.1532290057 -0.6582947802 0 -2.097940367 -1.4476708339 1.4196276128 0 -1.9580613813 -1.316959048 0.4507084209 0 -1.577478364 -0.8569088453 -1.2165823279 0 -1.4249914409 0.1015806252 -1.0726668389 0 -1.6811510167 -2.2943267316 1.6219980792 0 -0.6730104919 -1.2304639845 -1.2915894651 0 1.7129413049 1.7381826504 -1.4181217186 0 2.1770629572 2.5632797109 -1.2310080507 0 1.0416794096 -1.8309645506 -1.2341282982 0 1.3974338394 -1.2337811519 -0.5413338363 0 1.4798275919 -1.5533426235 -2.0481666136 0 -0.4496633221 0.6624657423 1.9762579758 0 -0.5097744118 0.9945415378 2.8801346038 0 -1.0575141993 -0.1122864778 1.9177282019 0 1.875486566 -0.0346467586 0.7085055373 0 1.1033363251 0.205710236 1.2701671285 0 2.6086847484 -0.2137154584 1.3095081257