東京大学 生産技術研究所
北條 博彦

化学生命工学専攻

有機機能材料学特論II

Gaussianの使い方%chk=default#N HF/6-311G**
comments
0 2H入力ファイル%chk=default

チェックポイントファイルの指定#N HF/6-311G**
Terse）

出力フォーマット（Normal, Print,

comments

Hartree-Fock法,6-311G**基底関数
コメント

0 2
H

電荷、スピン多重度
元素記号分子構造の情報
XYZ座標で指定
water molecule

内部参照座標（Zマトリクス）で指定

0 1
O -0.464 0.177 0.0
H -0.464 1.137 0.0
H 0.441 -0.143 0.0

0 1O
H 1 r2
H 1 r3water moleculer2 1.0r3 1.0
a3 104.5

2 a3

出力ファイル
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on thethe Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie MellonUniversity), and the Gaussian 82(TM) system (copyright 1983,Carnegie Mellon University). Gaussian is a federally registeredtrademark of Gaussian, Inc.
This software contains proprietary and confidential information,including trade secrets, belonging to Gaussian, Inc.

注意書
きThis software is provided under written license and may be
used, copied, transmitted, or stored only in accord with thatwritten license.
The following legend is applicable only to US Government
contracts under FAR:RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government issubject to restrictions as set forth in subparagraphs (a)and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492--------------------------------------------------------------Warning -- This program may not be used in any manner thatcompetes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licenseeof this program is prohibited from giving any competitor ofGaussian, Inc. access to this program. By using this program,the user acknowledges that Gaussian, Inc. is engaged in thebusiness of creating and licensing software in the field ofcomputational chemistry and represents and warrants to thelicensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------

開発者

Cite this work as:
Gaussian 03, Revision C.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.

入力
された情報にもとづく内容******************************************
Gaussian 03: IA32W-G03RevC.02 12-Jun-2004
26-Apr-2011******************************************%chk=default-------------#N HF/6-311G**-------------1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;-------comments-------Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
HInput orientation:--------------------------------------------------------------------Center
AtomicAtomicCoordinates (Angstroms)
NumberNumberTypeXYZ--------------------------------------------------------------------1
100.000000
0.000000
0.000000--------------------------------------------------------------------Stoichiometry
H(2)Framework group OH[O(H)]
Deg. of freedom0
Full point groupOHNOp 48
Largest Abelian subgroup
D2H
NOp
8
Largest concise Abelian subgroup C1
NOp
1
Standard orientation:--------------------------------------------------------------------Center
AtomicAtomicCoordinates (Angstroms)
NumberNumberTypeXYZ--------------------------------------------------------------------1
1
00.000000
0.000000
0.000000---------------------------------------------------------------------

基底
関数についてStandard basis: 6-311G(d,p) (5D, 7F)
There are
3 symmetry adapted basis functions of AG symmetry.
There are0 symmetry adapted basis functions of B1G symmetry.
There are0 symmetry adapted basis functions of B2G symmetry.
There are0 symmetry adapted basis functions of B3G symmetry.
There are0 symmetry adapted basis functions of AU symmetry.
There are
1 symmetry adapted basis functions of B1U symmetry.
There are
1 symmetry adapted basis functions of B2U symmetry.
There are
1 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be
262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
6 basis functions,
8 primitive gaussians,
6 cartesian basis functions
1 alpha electrons
0 beta electrons
nuclear repulsion energy
0.0000000000 Hartrees.

6-311G**基底関数
・内殻電子軌道は6個のガウス関数の線形和
・価電子軌道は3個+1個+1個のガウス関数の線形和・＊印はp軌道に対してd型の分極関数を加える（H以外）
・＊＊印はさらにHのs軌道にもp型の分極関数を加える
・Hの場合：1s, 2s, 3s軌道として3+1+1で3個の基底関数、5個の原始ガウス関数
4px, 4py, 4pz軌道として3個の基底関数、3個の原始ガウス関数

合計6個の基底関数、8個の原始ガウス関数

SCF
計
算につ
いてNAtoms=
1 NActive=
1 NUniq=
1 SFac= 1.00D+00 NAtFMM=
60 Big=F
One-electron integrals computed using PRISM.
NBasis=6 RedAO= T NBF=
30000111NBsUse=
6 1.00D-06 NBFU=
30000111Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.03D-01 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=1 IRadAn=
1AccDes= 1.00D-06
HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn=
1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Alpha Orbitals:
スピンの計算値
Occupied (A1G)
Virtual(A1G) (T1U) (T1U) (T1U) (A1G)
11 2Ss(s1)  1Beta Orbitals:2
2 
Virtual(A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 2-A1G.
 0.75<S**2> of initial guess= 0.7500
Warning! Cutoffs for single-point calculations used.
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence onenergy=5.00D-05.
No special actions if energy rises.
Keep R1 and R2 integrals in memory in canonical form, NReq=419469.
SCF Done: E(UHF) = -0.499809815090
A.U. after
4 cyclesConvg =0.2204D-05-V/T = 2.0000
S**2=0.7500
Annihilation of the first spin contaminant:S**2 before annihilation
0.7500,after
0.7500

SCFで収束したエネルギー（解析解は－0.5 A.U.）

**********************************************************************
Population analysis using the SCF density.
**********************************************************************

分子軌
道係数をつかった解析

Orbital symmetries:
Alpha Orbitals:
Occupied (A1G)
Virtual(A1G) (T1U) (T1U) (T1U) (A1G)
Beta Orbitals:
Virtual(A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
The electronic state is 2-A1G.
Alpha occ. eigenvalues --0.49981
Alpha virt. eigenvalues -0.34890
1.49076
1.49076
Beta virt. eigenvalues -0.05625
0.49238
1.62201
Beta virt. eigenvalues -2.60147
Condensed to atoms (all electrons):
11 H
1.000000
Mulliken atomic charges:11 H
0.000000
Sum of Mulliken charges=0.00000
Atomic charges with hydrogens summed into heavy atoms:
11 H
0.000000
Sum of Mulliken charges=0.00000
Atomic-Atomic Spin Densities.
11 H
1.000000
Mulliken atomic spin densities:
11 H
1.000000
Sum of Mulliken spin densities=
1.00000
Electronic spatial extent (au): <R**2>=
2.9910Charge=0.0000 electrons

軌道エネルギー

1.49076
1.62201

2.46995
1.62201

ポピュレーション解析

多極子モーメント分子
軌
道係数をつかった解析Dipole moment (field-independent basis, Debye):
X=0.0000
Y=0.0000
Z=0.0000 Tot=0.0000
Quadrupole moment (field-independent basis, Debye-Ang):XX=-1.3410
YY=-1.3410
ZZ=-1.3410
XY=0.0000
XZ=0.0000
YZ=0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=0.0000
YY=
0.0000ZZ=0.0000
XY=0.0000
XZ=0.0000
YZ=0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX=0.0000 YYY=
0.0000 ZZZ=0.0000 XYY=0.0000
XXY=0.0000 XXZ=0.0000 XZZ=
0.0000 YZZ=0.0000
YYZ=
0.0000 XYZ=0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-1.6553 YYYY=-1.6553 ZZZZ=-1.6553 XXXY=0.0000
XXXZ=
0.0000 YYYX=0.0000 YYYZ=
0.0000 ZZZX=0.0000
ZZZY=
0.0000 XXYY=-0.5518 XXZZ=-0.5518 YYZZ=-0.5518
XXYZ=0.0000 YYXZ=
0.0000 ZZXY=
0.0000N-N= 0.000000000000D+00 E-N=-9.996005737518D-01 KE= 4.997907584786D-01
Symmetry AG
KE= 4.997907584786D-01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 0.000000000000D+00
Symmetry B3G KE= 0.000000000000D+00
Symmetry AU
KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00

エネルギーの内訳

分
子軌
道係
数をつかった解析

Isotropic Fermi Contact Couplings
Atoma.u.
MegaHertz
Gauss
1 H(1)
0.287441284.83861
458.46234-------------------------------------------------------Center---- Spin Dipole Couplings ---3XX-RR3YY-RR
3ZZ-RR-------------------------------------------------------1
Atom
0.000000
0.000000
0.000000-------------------------------------------------------XY
XZYZ-------------------------------------------------------1
Atom
0.000000
0.000000
0.000000--------------------------------------------------------

10(-4) cm-1
428.57603--------------------------------------------------------------------------------Anisotropic Spin Dipole Couplings in Principal Axis System--------------------------------------------------------------------------------Atom

1 H(1)

Baa
Bbb
Bcc

a.u.

MegaHertz

Gauss

10(-4) cm-1

Axes

0.00000.00000.0000

0.000
0.000
0.000

0.000
0.000
0.000

0.000
0.000
0.000

0.00001.00000.00001.00000.00000.00000.0000
0.00001.0000---------------------------------------------------------------------------------

計算結果のまとめ
1|1|UNPC-UNK|SP|UHF|6-311G(d,p)|H1(2)|PCUSER|26-Apr-2011|0||#N HF/6-31
1G**||comments||0,2|H||Version=IA32W-G03RevC.02|State=2-A1G|HF=-0.4998
098|S2=0.75|S2-1=0.|S2A=0.75|RMSD=2.204e-006|Dipole=0.,0.,0.|PG=OH [O(H1)]||@Age does not diminish the extreme disappointment of
今日の格言
having a scoop of ice cream fall from the cone.
-- Jim Fiebig
Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds.
File lengths (MBytes): RWF=11 Int=0 D2E=0 Chk=
230 Scr=
Normal termination of Gaussian 03 at Thu Oct 24 19:29:45 2013.

1

いろいろなキーワード#N HF/STO-3G opt=z-matrix gfprint pop=full
分子軌道の係数を書き出す
構造を最適化する（Zマトリクスの変数を使う）
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------!
Initial Parameters!
! (Angstroms and Degrees) !
------------------------------------------!
Name
Value
Derivative information (Atomic Units)!
-----------------------------------------------------------------------!
r2
1.0
estimate D2E/DX2!
!
r3
1.0
estimate D2E/DX2!
!
a3
104.5
estimate D2E/DX2!
-----------------------------------------------------------------------Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradforceVariable

Old X

displacement-DE/DX

Delta X
Delta X
Delta XNew X(Linear)(Quad)(Total)r2
1.869510.000130.00005
0.000200.00024
1.86975
r3
1.869510.000130.00005
0.000200.00024
1.86975a31.745650.00006
0.00029 -0.00017
0.000121.74577
Item
Value
Threshold Converged?
Maximum Force
0.000132
0.000450
YES
RMS
Force
0.000113
0.000300
YES
収束判定条件
Maximum Displacement
0.000243
0.001800
YESが満たされたRMS
Displacement
0.0002100.001200
YES
Predicted change in Energy=-3.555952D-08
Optimization completed.
-- Stationary point found.
---------------------------!
Optimized Parameters!
! (Angstroms and Degrees) !
------------------------------------------!
Name
Value
Derivative information (Atomic Units)!
-----------------------------------------------------------------------!
r2
0.9893-DE/DX =0.0001!
!
r3
0.9893-DE/DX =0.0001!
!
a3
100.0183-DE/DX =0.0001!
-----------------------------------------------------------------------GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

最適化されたZマトリクス変数

分
子
軌
道係
数

密度
行列

Molecular Orbital Coefficients
1(A1)--OEIGENVALUES --20.25157
1 1
O 1S
0.99422
22S
0.02585
32PX
0.00000
42PY
0.00000
52PZ-0.00417
6 2
H 1S-0.00558
7 3
H 1S-0.00558
6(A1)--V
EIGENVALUES -0.58191
1 1
O 1S-0.12583
22S0.82030
32PX0.00000
42PY0.00000
52PZ-0.76360
6 2
H 1S-0.76922
7 3
H 1S-0.76922
DENSITY MATRIX.
1
1 1
O 1S
2.10787
22S-0.45538
32PX
0.00000
42PY
0.00000
52PZ-0.10813
6 2
H 1S-0.02245
7 3
H 1S-0.02245
66 2
H 1S0.62622
7 3
H 1S-0.18098

2(A1)--O-1.25761-0.23376
0.844410.00000
0.00000-0.12288
0.15560
0.155607(B2)--V
0.692770.00000
0.00000
0.00000
0.959830.00000-0.81475
0.81475

3(B2)--O-0.59389
0.00000
0.00000
0.00000
0.612710.00000
0.44922-0.44922

4(A1)--O-0.45976-0.10405
0.538230.00000
0.00000
0.75587-0.29507-0.29507

5(B1)--O-0.39263
0.00000
0.00000
1.00000
0.00000
0.00000
0.00000
0.00000234

5

2.006770.00000
0.00000
0.60593-0.05514-0.0551472.00000
0.00000
0.00000
0.00000
0.00000

0.750830.00000
0.55049-0.55049

1.17292-0.48427-0.48427

0.62622分子軌道の可視化-20.25

-0.39

-1.26

-0.59

0.58

-0.46

0.69