5. 出力ファイル¶
5.1. 出力結果ファイル¶
以下は、3章で説明した入力データh2o.datを実行した結果、出力されるh2o.logです。
Entering Gaussian System, Link 0=g16
Input=h2o.dat
Output=h2o.log
Initial command:
/apps/t4/rhel9/isv/gaussian/G16C02/g16/l1.exe "/scr/49672.1.all.q/Gau-19739.inp" -scrdir="/scr/49672.1.all.q/" //g16が実行したコマンド
Entering Link 1 = /apps/t4/rhel9/isv/gaussian/G16C02/g16/l1.exe PID= 19740.
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This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the 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.),
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This software is provided under written license and may be
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---------------------------------------------------------------
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---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
5-Sep-2017
******************************************
%CPU=2
SetSPE: set environment variable "MP_BIND" = "yes"
SetSPE: set environment variable "MP_BLIST" = "0,1"
Will use up to 2 processors via shared memory.
%Mem=256Mb
%Chk=h2o
-----------------------------
# HF/6-31G* Opt=Z-Matrix Test
-----------------------------
1/10=7,18=40,38=1/1,3; // ← ルートカードを展開した結果で、使用するリンクの順番とオプションの定義をしています
2/12=2,17=6,18=5,29=3,40=1/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/29=1/1,2,3,16;
1/10=7,18=40/3(2);
2/29=3/2;
99//99;
2/29=3/2;
3/5=1,6=6,7=1,11=9,25=1,30=1,71=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=40/3(-5);
2/29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---
h2o
---
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 r1
H 1 r1 2 a1
Variables:
r1 0.958
a1 104.5
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
---------------------------- // ← 構造最適化の初期構造を表示
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! r1 0.958 estimate D2E/DX2 !
! a1 104.5 estimate D2E/DX2 !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 O
2 2 H 1 0.958000( 1)
3 3 H 1 0.958000( 2) 2 104.500( 3)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.958000
3 1 0 0.927485 0.000000 -0.239864
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.958000 0.000000
3 H 0.958000 1.514961 0.000000
Stoichiometry H2O // ← 分子の示性式、対称性を表示
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.117301
2 1 0 0.000000 0.757481 -0.469203
3 1 0 -0.000000 -0.757481 -0.469203
---------------------------------------------------------------------
Rotational constants (GHZ): 820.7393935 436.9774424 285.1552836
Standard basis: 6-31G(d) (6D, 7F) // ← 基底関数の情報
There are 10 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 3 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 3 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 36 primitive gaussians, 19 cartesian basis functions // ← 基底関数、Gaussianの数
5 alpha electrons 5 beta electrons // ← α電子、β電子の個数
nuclear repulsion energy 9.1873335790 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 2.23D-02 NBF= 10 1 3 5
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Keep R1 ints in memory in symmetry-blocked form, NReq=845746.
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.
SCF Done: E(RHF) = -76.0104963113 A.U. after 10 cycles // ← 初期構造のエネルギー値、10回で収束
NFock= 10 Conv=0.40D-08 -V/T= 2.0025
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) // ← 軌道の対称性
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.56054 -1.34140 -0.70647 -0.57090 -0.49786 // ← 占有軌道
Alpha virt. eigenvalues -- 0.21058 0.30395 1.02223 1.13154 1.16779 // ← 空軌道
Alpha virt. eigenvalues -- 1.17096 1.38059 1.43406 2.02028 2.03398 // ← 空軌道
Alpha virt. eigenvalues -- 2.06791 2.62132 2.94589 3.97014 // ← 空軌道
Condensed to atoms (all electrons):
1 2 3
1 O 8.335873 0.265188 0.265188
2 H 0.265188 0.320390 -0.018702
3 H 0.265188 -0.018702 0.320390
Mulliken charges: // ← Mulliken法による原子上の部分電荷
1
1 O -0.866249
2 H 0.433124
3 H 0.433124
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O -0.000000
Electronic spatial extent (au): <R**2>= 18.9527
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye): // ← 双極子モーメントと多重極子が続く
X= -0.0000 Y= 0.0000 Z= -2.2259 Tot= 2.2259
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.2281 YY= -4.1302 ZZ= -5.9782
XY= 0.0000 XZ= 0.0000 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.4493 YY= 1.6486 ZZ= -0.1994
XY= 0.0000 XZ= 0.0000 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4457 XYY= -0.0000
XXY= -0.0000 XXZ= -0.3842 XZZ= -0.0000 YZZ= -0.0000
YYZ= -1.3830 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.2087 YYYY= -5.4726 ZZZZ= -6.0688 XXXY= -0.0000
XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000
ZZZY= -0.0000 XXYY= -2.0428 XXZZ= -1.9302 YYZZ= -1.5873
XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.187333579045D+00 E-N=-1.988596914604D+02 KE= 7.581838981513D+01
Symmetry A1 KE= 6.774003774686D+01
Symmetry A2 KE= 2.904585704475D-34
Symmetry B1 KE= 4.554902672613D+00
Symmetry B2 KE= 3.523449395664D+00
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.012466227 0.000000000 0.009652384
2 1 -0.001220832 -0.000000000 -0.011299643
3 1 -0.011245394 -0.000000000 0.001647259
-------------------------------------------------------------------
Cartesian Forces: Max 0.012466227 RMS 0.007504962
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 O
2 H 1 -0.011300( 1)
3 H 1 -0.011300( 2) 2 0.002210( 3)
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.011299643 RMS 0.009313943
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 20 // ← 構造最適化ステップの1回目
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
r1 a1
r1 1.11812
a1 0.00000 0.16000
ITU= 0
Eigenvalues --- 0.16000 1.11812
RFO step: Lambda=-4.87012999D-04 EMin= 1.60000000D-01
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
r1 1.81036 -0.02260 0.00000 -0.02020 -0.02020 1.79015
a1 1.82387 0.00221 0.00000 0.01377 0.01377 1.83764
Item Value Threshold Converged?
Maximum Force 0.022599 0.000450 NO // ← 構造の収束性を判定
RMS Force 0.016056 0.000300 NO // ← 4つの判定
Maximum Displacement 0.020203 0.001800 NO
RMS Displacement 0.017289 0.001200 NO
Predicted change in Energy=-2.436522D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 O
2 2 H 1 0.947309( 1)
3 3 H 1 0.947309( 2) 2 105.289( 3)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.947309
3 1 0 0.913782 0.000000 -0.249795
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.947309 0.000000
3 H 0.947309 1.506006 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.114958
2 1 0 -0.000000 0.753003 -0.459830
3 1 0 -0.000000 -0.753003 -0.459830
---------------------------------------------------------------------
Rotational constants (GHZ): 854.5405516 442.1897515 291.4014373
Standard basis: 6-31G(d) (6D, 7F)
There are 10 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 3 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 3 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 36 primitive gaussians, 19 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2891539427 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 2.19D-02 NBF= 10 1 3 5
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5
Initial guess from the checkpoint file: "h2o.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (A1)
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Keep R1 ints in memory in symmetry-blocked form, NReq=845746.
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.
SCF Done: E(RHF) = -76.0107452153 A.U. after 9 cycles
NFock= 9 Conv=0.32D-08 -V/T= 2.0020
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.000386587 0.000000000 0.000295092
2 1 -0.000394635 -0.000000000 0.000116222
3 1 0.000008048 -0.000000000 -0.000411314
-------------------------------------------------------------------
Cartesian Forces: Max 0.000411314 RMS 0.000252766
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 O
2 H 1 0.000116( 1)
3 H 1 0.000116( 2) 2 0.000706( 3)
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.000706458 RMS 0.000418767
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 20 // ← 構造最適化ステップの2回目
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 1 2
DE= -2.49D-04 DEPred=-2.44D-04 R= 1.02D+00
TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3351D-02
Trust test= 1.02D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01
The second derivative matrix:
r1 a1
r1 1.12630
a1 0.00903 0.14388
ITU= 1 0
Eigenvalues --- 0.14380 1.12639
RFO step: Lambda=-3.44317636D-06 EMin= 1.43797375D-01
Quartic linear search produced a step of 0.01007.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
r1 1.79015 0.00023 -0.00020 0.00038 0.00017 1.79033
a1 1.83764 0.00071 0.00014 0.00475 0.00489 1.84253
Item Value Threshold Converged?
Maximum Force 0.000706 0.000450 NO
RMS Force 0.000526 0.000300 NO
Maximum Displacement 0.004891 0.001800 NO
RMS Displacement 0.003461 0.001200 NO
Predicted change in Energy=-1.750045D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 O
2 2 H 1 0.947401( 1)
3 3 H 1 0.947401( 2) 2 105.569( 3)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.947401
3 1 0 0.912638 0.000000 -0.254286
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.947401 0.000000
3 H 0.947401 1.508960 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.000000 -0.000000 0.114600
2 1 0 -0.000000 0.754480 -0.458400
3 1 0 -0.000000 -0.754480 -0.458400
---------------------------------------------------------------------
Rotational constants (GHZ): 859.8805266 440.4602469 291.2645645
Standard basis: 6-31G(d) (6D, 7F)
There are 10 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 3 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 3 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 36 primitive gaussians, 19 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.2875961733 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 2.19D-02 NBF= 10 1 3 5
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5
Initial guess from the checkpoint file: "h2o.chk"
B after Tr= -0.000000 0.000000 0.000000
Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (A1)
Keep R1 ints in memory in symmetry-blocked form, NReq=845746.
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.
SCF Done: E(RHF) = -76.0107463490 A.U. after 7 cycles
NFock= 7 Conv=0.80D-08 -V/T= 2.0020
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 -0.000046900 0.000000000 -0.000035619
2 1 0.000134735 -0.000000000 -0.000128721
3 1 -0.000087835 -0.000000000 0.000164340
-------------------------------------------------------------------
Cartesian Forces: Max 0.000164340 RMS 0.000090008
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 O
2 H 1 -0.000129( 1)
3 H 1 -0.000129( 2) 2 -0.000241( 3)
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.000241219 RMS 0.000174475
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 20 // ← 構造最適化ステップの3回目
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 1 2 3
DE= -1.13D-06 DEPred=-1.75D-06 R= 6.48D-01
TightC=F SS= 1.41D+00 RLast= 4.89D-03 DXNew= 5.0454D-01 1.4683D-02
Trust test= 6.48D-01 RLast= 4.89D-03 DXMaxT set to 3.00D-01
The second derivative matrix:
r1 a1
r1 1.12679
a1 0.03608 0.19331
ITU= 1 1 0
Eigenvalues --- 0.19192 1.12818
RFO step: Lambda=-1.54338049D-08 EMin= 1.91921501D-01
Quartic linear search produced a step of -0.25989.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
r1 1.79033 -0.00026 -0.00005 -0.00012 -0.00016 1.79017
a1 1.84253 -0.00024 -0.00127 0.00005 -0.00123 1.84131
Item Value Threshold Converged?
Maximum Force 0.000257 0.000450 YES // ← 全ての項目をパス
RMS Force 0.000249 0.000300 YES
Maximum Displacement 0.001225 0.001800 YES
RMS Displacement 0.000874 0.001200 YES
Predicted change in Energy=-1.702147D-07
Optimization completed. // ← 以下の値がパラメータの収束値
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! r1 0.9474 -DE/DX = -0.0003 !
! a1 105.5693 -DE/DX = -0.0002 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 O
2 2 H 1 0.947401( 1)
3 3 H 1 0.947401( 2) 2 105.569( 3)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.947401
3 1 0 0.912638 0.000000 -0.254286
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.947401 0.000000
3 H 0.947401 1.508960 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.000000 -0.000000 0.114600
2 1 0 -0.000000 0.754480 -0.458400
3 1 0 -0.000000 -0.754480 -0.458400
---------------------------------------------------------------------
Rotational constants (GHZ): 859.8805266 440.4602469 291.2645645
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
(B1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.55785 -1.34603 -0.71435 -0.57064 -0.49817
Alpha virt. eigenvalues -- 0.21301 0.30685 1.03200 1.13331 1.16805
Alpha virt. eigenvalues -- 1.17810 1.38514 1.43095 2.02080 2.03054
Alpha virt. eigenvalues -- 2.06733 2.63561 2.96570 3.97780
Condensed to atoms (all electrons):
1 2 3
1 O 8.333071 0.267909 0.267909
2 H 0.267909 0.316090 -0.018443
3 H 0.267909 -0.018443 0.316090
Mulliken charges:
1
1 O -0.868889
2 H 0.434444
3 H 0.434444
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O 0.000000
Electronic spatial extent (au): <R**2>= 18.8118
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= -0.0000 Z= -2.1977 Tot= 2.1977
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.2059 YY= -4.1022 ZZ= -6.0028
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.4356 YY= 1.6681 ZZ= -0.2326
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0000 ZZZ= -1.4288 XYY= -0.0000
XXY= 0.0000 XXZ= -0.3870 XZZ= -0.0000 YZZ= -0.0000
YYZ= -1.3553 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.1843 YYYY= -5.3615 ZZZZ= -5.9889 XXXY= -0.0000
XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000
ZZZY= -0.0000 XXYY= -2.0172 XXZZ= -1.9084 YYZZ= -1.5813
XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.287596173269D+00 E-N=-1.990817855112D+02 KE= 7.585918805302D+01
Symmetry A1 KE= 6.776054239959D+01
Symmetry A2 KE= 8.998074294512D-35
Symmetry B1 KE= 4.551517540655D+00
Symmetry B2 KE= 3.547128112774D+00
Test job not archived.
1\1\GINC-R3I4N7\FOpt\RHF\6-31G(d)\H2O1\Gaussian\05-Sep-2017\1\\# HF/6-
31G* Opt=Z-Matrix Test\\h2o\\0,1\O\H,1,r1\H,1,r1,2,a1\\r1=0.94740118\a
1=105.56929929\\Version=ES64L-G16RevA.03\State=1-A1\HF=-76.0107463\RMS
D=8.049e-09\RMSF=9.001e-05\Dipole=0.6885853,0.,0.5229555\Quadrupole=0.
3440127,-1.0673063,0.7232935,0.,-0.6806234,0.\PG=C02V [C2(O1),SGV(H2)]
\\@
The earth never tires,
The earth is rude, silent, incomprehensible at first,
Nature is rude and incomprehensible at first,
Be not discouraged, keep on,
There are divine things well envelop'd,
I swear to you there are divine things more beautiful than words can tell.
-- Walt Whitman
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 16 at Tue Sep 5 13:58:06 2017.
5.2. 結果の確認¶
3章で説明した入力データh2o.datの計算後にできるh2o.logをtailコマンドで確認してください。
$ tail h2o.log
The earth is rude, silent, incomprehensible at first,
Nature is rude and incomprehensible at first,
Be not discouraged, keep on,
There are divine things well envelop'd,
I swear to you there are divine things more beautiful than words can tell.
-- Walt Whitman
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
Elapsed time: 0 days 0 hours 0 minutes 2.7 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 16 at Tue Sep 5 13:58:06 2017.
無事終了したときの出力の最後はこのようにNormal termination of Gaussian 16で終わっているはずです。
そうではなく、エラーメッセージが出ているようでしたら、出力のもう少し上の方を見てエラー出力が無いか確認してください。
なお、プロセッサーを2個以上使った場合のJob cpu time：は実際の計算時間とは全く異なりますので参考にしないで下さい。
また、エラーではありませんが、構造最適化の途中で最適化のサイクルの上限回数を上回ったためにストップしてしまうことがあります。
その場合は、出力の最後は以下のようになっています。
-- Number of steps exceeded、 NStep= 22
-- Flag reset to prevent archiving.
-----------------------------
! Non-Optimized Parameters !
! (AngstromsandDegrees) !
------------------ ----------------------
! Name Value Derivative information (Atomic Units) !
-------------------------------------------------------------------
! r1 1.4959 -DE/DX = -0.000032 !
! r2 1.496 -DE/Dx = 0.000064 !
（中略）
-------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Error termination request processed by link 9999.
Error terminatio in Lnkle.
（中略）
Job cpu time： 0 days O hours 38minutes 35.7 seconds.
File lengths (MBytes)： RWF= 9 Int= O D2E= O Chk= 3 Scr= 1
このような場合にチェック・ポイントファイルを残しておけば、 簡単に構造最適化をリスタートさせることができます。
%Mem=256Mb
%Chk=h2o
# hf/6-31g* opt=restart
H20
0 1
この場合、Z行列などの構造データはチェック ポイントファイルから読み込むので、入力する必要はありません。