G03W

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conductor reaction field (COSMO) ?????
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• ????? ?? ???????

p rhf/sto-3g scrf(dipole,dielectric80.0,a01.6)
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p rhf/6-31g opt freq scrf(pcm,solventwater)
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• COSMO ?????

p B3LYP/6-311G(2d,2p) scrfcosmors guessread
Gaussian Test Job 571 (Part 3) aspirin cosmo/rs
input using new compensation and other
defaults 0 1 C -1.837269588 -2.304917575
0.064188871 C -2.747884004 -1.284334788
-0.229222146 C -2.326453301 0.043603872
-0.229072148 ............... test571c.cosmo
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Onsager
SCF Done E(RHF) -76.0274169737 A.U.
after 5 cycles Convg
0.2661D-04 -V/T 2.0038
S2 0.0000 Final SCRF E-Field is
Dipole 0.00000000 0.00000000
0.02466273 Quadrupole 0.00000000
0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 Octapole
0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.00000000 0.00000000
0.00000000 0.00000000 Hexadecapole
0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
Polarization energy -0.123356442304E-01 Total
energy of solute -76.0397526180 Total
energy (include solvent energy) -76.0274169737
Total energy (without reaction field)
-76.0150813295 KE 7.574277399123D01
PE-1.982156830506D02 EE 3.764515011621D01
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PCM
Polarizable Continuum Model (PCM)
Model
PCM. Atomic radii UA0 (Simple United Atom
Topological Model) Polarization charges Total
charges. Charge compensation None. Solution
method Matrix inversion. Cavity
GePol (RMin0.200 OFac0.890).
Default sphere list used, NSphG 11.
Tesserae with average area of 0.200
Ang2. 1st derivatives Analytical VU(x)V
algorithm Cavity 1st derivative terms included.
Solvent Water, Eps 78.390000.
--------------------------------------------------
------- GePol Number of tesserae being
generated 1552 GePol Average area of
tesserae 0.14 Ang2 GePol
Minimum area of tessera 0.10D-02
Ang2 GePol Maximum area of tessera
0.32312 Ang2 GePol Number of small tesserae
10 GePol Fraction of small tesserae
(lt1 of avg) 0.64 GePol Total count of
vertices 5286 GePol Maximum
number of vertices in a tessera 8 GePol
Cavity surface area 217.915
Ang2 GePol Cavity volume
261.123 Ang3 GePol Maximum number of
non-zero 1st derivatives 451
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PCM
Error on total polarization charges 0.00795
SCF Done E(RHF) -462.871298260 A.U.
after 15 cycles Convg
0.2094D-08 -V/T 2.0000
S2 0.0000 KE 4.628538160505D02
PE-2.443339744048D03 EE 8.361887762283D02
--------------------------------------------------
------------------ Variational PCM results
ltpsi(f) H psi(f)gt
(a.u.) -462.861430
ltpsi(f)HV(f)/2psi(f)gt
(a.u.) -462.871298 Total free energy in
solution with all non electrostatic terms
(a.u.) -462.854918 -------------------
-------------------------------------------------
(Polarized solute)-Solvent
(kcal/mol) -6.19 -------------------------
-------------------------------------------
Cavitation energy
(kcal/mol) 24.78 Dispersion energy
(kcal/mol) -15.13
Repulsion energy
(kcal/mol) 0.63 Total non electrostatic
(kcal/mol) 10.28
--------------------------------------------------
------------------ Partition over spheres
Sphere on Atom Surface Charge GEl GCav
GDR 1 C1 0.00 0.000 0.00
0.00 0.00 2 C2 17.56 -0.037
-0.22 2.45 -1.61 3 C3 20.29
-0.017 -0.16 2.60 -1.83
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12
?????????? ???????? ??????? (PBC)
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• LSDA 3-21G P??(NkPoint16,NCellMin3,NCellMax4
  0)
• ...........
• -2,0,2.454985259,0.0000001788,0.

Periodicity 1
0 0 Max integer dimensions
22 0 0
PBC vector 1 X 4.6392 Y 0.0000 Z
0.0000 Recp vector 1 X 0.2156 Y 0.0000
Z 0.0000 Generated k point mesh (from -Pi to
Pi) K space mesh X 16 Y 0 Z
0 ..............
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ONIOM ??????????
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????? ? ONIOM?
????????? ?? ??????? ?? ????? (??????) ? ?????
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ONIOM(BP86/3-21GAMBERsoftfirst) opt
dicaprine 60 Waters, 2-layer ONIOM model 0
1 O-OH--0.331 -1.863295 -2.223929 0.223738
H C-CT--0.030 -1.863295 -0.806629
0.223738 H O-OS--0.296 1.624080 -0.302200
-1.016160 H ............... O-OW--0.383
-1.457251 -0.128744 6.594449 L H-Hw-0.191
-0.596069 -0.285797 6.207487 L H-Hw-0.191
-1.979203 -0.887671 6.334378
L ............... HrmStr1 CT O 650.0 1.23 HrmBnd1
OS CT O 80.0 120.0 HrmBnd1 CT CT O 75.0 111.0
???????? ONIOM ?????
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p opt freq oniom(b3lyp/lanl2dzmp2/lanl2dzhf/lan
l2mb) 3-layer ONIOM optimization 0 1 0
1 0 1 C O,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,180.
000,0,Medium,H C,4,B4,1,A3,2,180.000,0,Low,H H,4,B
5,1,A4,5,D1,0,Medium H,4,B5,1,A4,5,-D1,0,Medium H,
5,B6,4,A5,1,180.000,0,Low ...............
???????? ONIOM ?????
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Charge0 Mult1 for low level calculation on real
system Charge0 Mult1 for high level calculation
on model system Charge0 Mult1 for low level
calculation on model system ............... Read
MM parameter file Include all MM
classes ............... AMBER calculation of
energy and first derivatives. ............... ONIO
M saving gridpoint 3 ONIOM restoring gridpoint
17 ONIOM generating point 2 -- high level on
model system. ............... ONIOM calculating
energy. ONIOM gridpoint 1 method low
system model energy 0.221415300507
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ONIOM gridpoint 2 method high system model
energy -1803.908947680672 ONIOM gridpoint 3
method low system real energy
0.268364343939 ONIOM extrapolated energy
-1803.861998637241 ONIOM calculating first
derivatives. ONIOM calculating electric field
derivatives. ONIOM Dipole2.43096163D00
5.91325103D-01 -4.31437269D-01 ONIOM Dipole
moment (Debye) X 6.1789 Y 1.5030
Z -1.0966 Tot 6.4529 ONIOM Integrating
ONIOM file 5 number 695
Item Value Threshold
Converged? Maximum Force 0.031907
0.000450 NO RMS Force
0.003229 0.000300 NO Maximum
Displacement 1.560092 0.001800 NO
RMS Displacement 0.166285 0.001200
NO Maximum MM Force 0.000044
0.000045 YES RMS MM Force
0.000011 0.000030 YES Predicted change
in Energy-2.789808D-03
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Exact polarizability 159.693 10.414 143.621
0.000 0.000 26.606 Approx polarizability
148.970 13.025 149.753 0.000 0.000
26.963 ..............
HyperPolar548.2252317,198.3817603,29.6346879,-25
5.897294,0.,0.,0., -0.9622357,-0.3302715,0. ......
........
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• ????????? ?????????? 10.4.
• ??????????? RHF/6-31G ???????? ?????? ?? ?? ???
  ????, ?????????? ? ???, ? ?? ???????? ???
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• () ????????? RHF/6-31G ? ? ? ?? ?? ?
  ???-???????? ? ?? ????????.
• () ????????? ??????????? ??????????? ?? ?? ? 20
  ???????? H2O, ???? ?????????? ???????? ONIOM
  (RHF/6-31G??BER). ???????? ?????????? ??
  ???????? ?????? ? ?????????? ??-????.