Gaussian03操作與實例（二）

作者 zzgyb: 來源: 小木蟲 1000 20 舉報帖子

Gaussian03操作與實例（二）

高斯03安裝目錄中examples文件夾e3_01.gjf輸入和計算結(jié)果分析（文中彩色字均為輸入文件或輸出文件內(nèi)容，黑色字為注釋。）

（一）輸入文件分析

#T RHF/6-31G(d) Opt Test

Ethylene Geometry Optimization

0 1
C
C 1 CC
H 1 CH 2 HCC
H 1 CH 2 HCC 3 180.
H 2 CH 1 HCC 3 180.
H 2 CH 1 HCC 4 180.
   Variables:
CC=1.31
CH=1.07
HCC=121.5
第1行：計算執(zhí)行路徑  以“#”開頭，“T”表示打印重要的輸出部分，“RHF”表示采用限制性的Hartree-Fock方法，“6-31G(d)” 是采用的基組，“Opt”表示進行幾何優(yōu)化，“Test”表示不計入高斯工作檔案。

第2行：空行  這是高斯輸入的格式要求

第3行：標題是對計算的一個說明，對計算過程和輸入輸出文件名無影響

第4行：空行

第5行：電荷和自旋多重度此處電荷為0，自旋多重度為1

第6-15行：分子說明，其中6-11行是分子坐標，12-15行是變量說明

采用G03打開該文件，顯示如下：

下圖一

采用Gview打開該文件，顯示如下：

下圖二

（二）輸出文件分析

以下是版權(quán)和引用說明部分。

Entering Link 1 = d:\G03W\l1.exe PID=    1016.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
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.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision B.01,
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., Pittsburgh PA, 2003.

以下是高斯版本說明。

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               31-Jan-2007
*********************************************

以下是最大硬盤使用量、計算執(zhí)行路徑、標題和分子說明部分。
Default route:  MaxDisk=2000MB
------------------------
#T RHF/6-31G(d) Opt Test
------------------------
------------------------------
Ethylene Geometry Optimization
------------------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C
C                   1 CC
H                   1 CH    2 HCC
H                   1 CH    2 HCC    3    180.    0
H                   2 CH    1 HCC    3    180.    0
H                   2 CH    1 HCC    4    180.    0
   Variables:
  CC                   1.31
  CH                   1.07
  HCC                121.5

下面一行是高斯使用的分隔行，用于分隔每步優(yōu)化的結(jié)果。

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

下面一行說明初始化完成。

Initialization pass.

下面是初始結(jié)構(gòu)參數(shù)，單位是埃（長度）和度（角度）。第1列的R表示鍵長，A表示鍵角，D表示二面角，第2列括號中的數(shù)字表示原子編號（與輸入文件的編號對應(yīng)），第3列是值，第4列是倒數(shù)。

                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.31          estimate D2E/DX2             !
! R2 R(1,3)                1.07          estimate D2E/DX2             !
! R3 R(1,4)                1.07          estimate D2E/DX2             !
! R4 R(2,5)                1.07          estimate D2E/DX2             !
! R5 R(2,6)                1.07          estimate D2E/DX2             !
! A1 A(2,1,3)             121.5          estimate D2E/DX2             !
! A2 A(2,1,4)             121.5          estimate D2E/DX2             !
! A3 A(3,1,4)             117.0          estimate D2E/DX2             !
! A4 A(1,2,5)             121.5          estimate D2E/DX2             !
! A5 A(1,2,6)             121.5          estimate D2E/DX2             !
! A6 A(5,2,6)             117.0          estimate D2E/DX2             !
! D1 D(3,1,2,5)          180.0          estimate D2E/DX2             !
! D2 D(3,1,2,6)             0.0          estimate D2E/DX2             !
! D3 D(4,1,2,5)             0.0          estimate D2E/DX2             !
! D4 D(4,1,2,6)          180.0          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Number of steps in this run=  25 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

下面采用原子之間的距離描述分子的結(jié)構(gòu)。

                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 1.310000 0.000000
   3  H 1.070000 2.079849 0.000000
   4  H 1.070000 2.079849 1.824650 0.000000
   5  H 2.079849 1.070000 3.037309 2.428147 0.000000
   6  H 2.079849 1.070000 2.428147 3.037309 1.824650
                  6
   6  H 0.000000
Framework group  D2H[C2"(C.C),SG(H4)]
Deg. of freedom    3

下面采用標準坐標（將坐標原點放在分子的電荷中心上）描述分子的結(jié)構(gòu)。
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0       0.000000 0.000000 0.655000
2       6          0       0.000000 0.000000 -0.655000
3       1          0       0.000000 0.912325 1.214073
4       1          0       0.000000 -0.912325 1.214073
5       1          0       0.000000 -0.912325 -1.214073
6       1          0       0.000000 0.912325 -1.214073
---------------------------------------------------------------------
Rotational constants (GHZ): 150.6166325    31.1220164    25.7924956
38 basis functions, 72 primitive gaussians, 38 cartesian basis functions
   8 alpha electrons       8 beta electrons
   nuclear repulsion energy       33.8823555137 Hartrees.
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=       1 AccDes= 1.00D-06
HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=       1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000

下面是初始猜軌道的對稱性。
Initial guess orbital symmetries:
   Occupied  (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
   Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U)
               (B2U) (B2G) (B1U) (AG) (B2U) (B3G) (B1U) (AG)
               (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U)
               (B2G) (B1U) (B3G) (AG) (B1U)
The electronic state of the initial guess is 1-AG.

出現(xiàn)下面的信息表明自洽場收斂，E(RHF)為能量值，使用Convg為自洽場收斂判據(jù)值，-V/T為維里系數(shù)，S**2為自旋平方。
            SCF Done:  E(RHF) =  -78.0315145604    A.U. after 9 cycles
         Convg  = 0.2319D-08          -V/T =  1.9998
         S**2 = 0.0000
下面是密立根布局數(shù)分析。

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
   Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
               (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U)
               (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U)
               (B2G) (B3G) (B1U) (AG) (B1U)
The electronic state is 1-AG.
Alpha  occ. eigenvalues --  -11.22134 -11.21947  -1.03633  -0.79020  -0.64464
Alpha  occ. eigenvalues -- -0.58677  -0.50340  -0.37575
Alpha virt. eigenvalues -- 0.18586 0.26741 0.29486 0.31411 0.39387
Alpha virt. eigenvalues -- 0.49615 0.65878 0.77082 0.77163 0.85103
Alpha virt. eigenvalues -- 0.89554 0.97283 1.11282 1.16829 1.21714
Alpha virt. eigenvalues -- 1.22643 1.34882 1.50064 1.75129 1.81223
Alpha virt. eigenvalues -- 2.13960 2.20518 2.34970 2.42887 2.65590
Alpha virt. eigenvalues -- 2.73956 3.09167 3.09864 4.53736 4.67607
      Condensed to atoms (all electrons):

下面給出每個原子上的凈電荷。

Mulliken atomic charges:
            1
   1  C -0.352624
   2  C -0.352624
   3  H 0.176312
   4  H 0.176312
   5  H 0.176312
   6  H 0.176312

下一行是整個分子的總電荷。

Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  C 0.000000
   2  C 0.000000
   3  H 0.000000
   4  H 0.000000
   5  H 0.000000
   6  H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  <R**2>= 80.7260
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0000  Tot=    0.0000

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

下面是第1步（Step number 1）的優(yōu)化結(jié)果。

Internal  Forces:  Max    0.011072236 RMS    0.003805039
Step number 1 out of a maximum of  25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
   Eigenvalues --- 0.03279 0.03279 0.03279 0.16000 0.16000
   Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230
   Eigenvalues --- 0.37230 0.644911000.000001000.000001000.00000
Linear search not attempted -- first point.
Iteration  1 RMS(Cart)=  0.01299341 RMS(Int)=  0.00003088
Iteration  2 RMS(Cart)=  0.00003533 RMS(Int)=  0.00000000
Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000

下面是分子結(jié)構(gòu)參數(shù)的舊值和新值。
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       2.47554 0.01107 0.00000 0.01716 0.01716 2.49270
R2       2.02201 0.00465 0.00000 0.01249 0.01249 2.03449
R3       2.02201 0.00465 0.00000 0.01249 0.01249 2.03449
R4       2.02201 0.00465 0.00000 0.01249 0.01249 2.03449
R5       2.02201 0.00465 0.00000 0.01249 0.01249 2.03449
A1       2.12058 0.00081 0.00000 0.00507 0.00507 2.12564
A2       2.12058 0.00081 0.00000 0.00507 0.00507 2.12564
A3       2.04204  -0.00163 0.00000  -0.01014  -0.01014 2.03190
A4       2.12058 0.00081 0.00000 0.00507 0.00507 2.12564
A5       2.12058 0.00081 0.00000 0.00507 0.00507 2.12564
A6       2.04204  -0.00163 0.00000  -0.01014  -0.01014 2.03190
D1       3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2       0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3       0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4       3.14159 0.00000 0.00000 0.00000 0.00000 3.14159

下面是收斂結(jié)果分析，第1行為力的最大值，第2行為根均方力；第3行最大位移，第4行為根均方位移。第1列為項目名稱，第2列為對應(yīng)的值，第3列為高斯采用的收斂判據(jù)，第4列為收斂結(jié)果判斷，當每一項的第4列都為YES的時候認為收斂。
      Item             Value    Threshold  Converged?
Maximum Force          0.011072    0.000450    NO
RMS    Force          0.003805    0.000300    NO
Maximum Displacement    0.023880    0.001800    NO
RMS    Displacement    0.013007    0.001200    NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

下面是對第1步優(yōu)化后分子結(jié)構(gòu)的描述。

                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 1.319079 0.000000
   3  H 1.076607 2.096506 0.000000
   4  H 1.076607 2.096506 1.830191 0.000000
   5  H 2.096506 1.076607 3.060861 2.453420 0.000000
   6  H 2.096506 1.076607 2.453420 3.060861 1.830191
                  6
   6  H 0.000000
Framework group  D2H[C2"(C.C),SG(H4)]
Deg. of freedom    3
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0       0.000000 0.000000 0.659539
2       6          0       0.000000 0.000000 -0.659539
3       1          0       0.000000 0.915095 1.226710
4       1          0       0.000000 -0.915095 1.226710
5       1          0       0.000000 -0.915095 -1.226710
6       1          0       0.000000 0.915095 -1.226710
---------------------------------------------------------------------
Rotational constants (GHZ): 149.7060548    30.6175574    25.4189325
38 basis functions, 72 primitive gaussians, 38 cartesian basis functions
   8 alpha electrons       8 beta electrons
   nuclear repulsion energy       33.6519866398 Hartrees.
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
   Occupied  (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
   Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
               (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U)
               (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U)
               (B2G) (B3G) (B1U) (AG) (B1U)
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=       1 AccDes= 1.00D-06
HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=       1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
SCF Done:  E(RHF) =  -78.0317108710    A.U. after 7 cycles
         Convg  = 0.6503D-08          -V/T =  2.0008
         S**2 = 0.0000

下面是第2步的優(yōu)化結(jié)果。

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Internal  Forces:  Max    0.002986854 RMS    0.000814597
Step number 2 out of a maximum of  25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Trust test= 8.31D-01 RLast= 3.50D-02 DXMaxT set to 3.00D-01
   Eigenvalues --- 0.03279 0.03279 0.03279 0.15712 0.16000
   Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230
   Eigenvalues --- 0.37767 0.752141000.000001000.000001000.00000
Quartic linear search produced a step of -0.14055.
Iteration  1 RMS(Cart)=  0.00152104 RMS(Int)=  0.00000004
Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000000
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       2.49270  -0.00299  -0.00241  -0.00148  -0.00389 2.48881
R2       2.03449  -0.00051  -0.00175 0.00064  -0.00112 2.03337
R3       2.03449  -0.00051  -0.00175 0.00064  -0.00112 2.03337
R4       2.03449  -0.00051  -0.00175 0.00064  -0.00112 2.03337
R5       2.03449  -0.00051  -0.00175 0.00064  -0.00112 2.03337
A1       2.12564 0.00001  -0.00071 0.00080 0.00008 2.12573
A2       2.12564 0.00001  -0.00071 0.00080 0.00008 2.12573
A3       2.03190  -0.00003 0.00142  -0.00159  -0.00017 2.03173
A4       2.12564 0.00001  -0.00071 0.00080 0.00008 2.12573
A5       2.12564 0.00001  -0.00071 0.00080 0.00008 2.12573
A6       2.03190  -0.00003 0.00142  -0.00159  -0.00017 2.03173
D1       3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2       0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3       0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4       3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
      Item             Value    Threshold  Converged?
Maximum Force          0.002987    0.000450    NO
RMS    Force          0.000815    0.000300    NO
Maximum Displacement    0.002388    0.001800    NO
RMS    Displacement    0.001521    0.001200    NO
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 1.317021 0.000000
   3  H 1.076015 2.094203 0.000000
   4  H 1.076015 2.094203 1.829089 0.000000
   5  H 2.094203 1.076015 3.058176 2.450893 0.000000
   6  H 2.094203 1.076015 2.450893 3.058176 1.829089
                  6
   6  H 0.000000
Framework group  D2H[C2"(C.C),SG(H4)]
Deg. of freedom    3
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0       0.000000 0.000000 0.658510
2       6          0       0.000000 0.000000 -0.658510
3       1          0       0.000000 0.914545 1.225446
4       1          0       0.000000 -0.914545 1.225446
5       1          0       0.000000 -0.914545 -1.225446
6       1          0       0.000000 0.914545 -1.225446
---------------------------------------------------------------------
Rotational constants (GHZ): 149.8864217    30.7013316    25.4818649
38 basis functions, 72 primitive gaussians, 38 cartesian basis functions
   8 alpha electrons       8 beta electrons
   nuclear repulsion energy       33.6887991345 Hartrees.
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 5.66D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
   Occupied  (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
   Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
               (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U)
               (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U)
               (B2G) (B3G) (B1U) (AG) (B1U)
SCF Done:  E(RHF) =  -78.0317180626    A.U. after 6 cycles
         Convg  = 0.7215D-08          -V/T =  2.0006
         S**2 = 0.0000

下面是第3步的優(yōu)化結(jié)果。
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Internal  Forces:  Max    0.000083925 RMS    0.000044663
Step number 3 out of a maximum of  25
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Trust test= 1.04D+00 RLast= 4.50D-03 DXMaxT set to 3.00D-01
   Eigenvalues --- 0.03279 0.03279 0.03279 0.15404 0.16000
   Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230
   Eigenvalues --- 0.37306 0.737211000.000001000.000001000.00000
Quartic linear search produced a step of  0.03419.
Iteration  1 RMS(Cart)=  0.00026871 RMS(Int)=  0.00000004
Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000000
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       2.48881  -0.00008  -0.00013  -0.00001  -0.00014 2.48867
R2       2.03337  -0.00003  -0.00004  -0.00003  -0.00007 2.03330
R3       2.03337  -0.00003  -0.00004  -0.00003  -0.00007 2.03330
R4       2.03337  -0.00003  -0.00004  -0.00003  -0.00007 2.03330
R5       2.03337  -0.00003  -0.00004  -0.00003  -0.00007 2.03330
A1       2.12573 0.00004 0.00000 0.00028 0.00028 2.12601
A2       2.12573 0.00004 0.00000 0.00028 0.00028 2.12601
A3       2.03173  -0.00008  -0.00001  -0.00055  -0.00056 2.03117
A4       2.12573 0.00004 0.00000 0.00028 0.00028 2.12601
A5       2.12573 0.00004 0.00000 0.00028 0.00028 2.12601
A6       2.03173  -0.00008  -0.00001  -0.00055  -0.00056 2.03117
D1       3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2       0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3       0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4       3.14159 0.00000 0.00000 0.00000 0.00000 3.14159

第3步優(yōu)化收斂。
      Item             Value    Threshold  Converged?
Maximum Force             0.000084    0.000450    YES
RMS    Force             0.000045    0.000300    YES
Maximum Displacement    0.000374    0.001800    YES
RMS    Displacement       0.000269    0.001200    YES

收斂后會出現(xiàn)下面兩行信息。
Optimization completed.
-- Stationary point found.

給出優(yōu)化后（最后一步）的坐標。
                        ----------------------------
                        ! Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.317       -DE/DX = -0.0001             !
! R2 R(1,3)                1.076       -DE/DX = 0.0                !
! R3 R(1,4)                1.076       -DE/DX = 0.0                !
! R4 R(2,5)                1.076       -DE/DX = 0.0                !
! R5 R(2,6)                1.076       -DE/DX = 0.0                !
! A1 A(2,1,3)             121.7952       -DE/DX = 0.0                !
! A2 A(2,1,4)             121.7952       -DE/DX = 0.0                !
! A3 A(3,1,4)             116.4096       -DE/DX = -0.0001             !
! A4 A(1,2,5)             121.7952       -DE/DX = 0.0                !
! A5 A(1,2,6)             121.7952       -DE/DX = 0.0                !
! A6 A(5,2,6)             116.4096       -DE/DX = -0.0001             !
! D1 D(3,1,2,5)          180.0          -DE/DX = 0.0                !
! D2 D(3,1,2,6)             0.0          -DE/DX = 0.0                !
! D3 D(4,1,2,5)             0.0          -DE/DX = 0.0                !
! D4 D(4,1,2,6)          180.0          -DE/DX = 0.0                !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 1.317021 0.000000
   3  H 1.076015 2.094203 0.000000
   4  H 1.076015 2.094203 1.829089 0.000000
   5  H 2.094203 1.076015 3.058176 2.450893 0.000000
   6  H 2.094203 1.076015 2.450893 3.058176 1.829089
                  6
   6  H 0.000000
Framework group  D2H[C2"(C.C),SG(H4)]
Deg. of freedom    3
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0       0.000000 0.000000 0.658510
2       6          0       0.000000 0.000000 -0.658510
3       1          0       0.000000 0.914545 1.225446
4       1          0       0.000000 -0.914545 1.225446
5       1          0       0.000000 -0.914545 -1.225446
6       1          0       0.000000 0.914545 -1.225446
---------------------------------------------------------------------
Rotational constants (GHZ): 149.8864217    30.7013316    25.4818649

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
   Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
               (B3U) (AG) (B2G) (B1U) (B2U) (B3G) (AG) (B1U)
               (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U)
               (B2G) (B3G) (B1U) (AG) (B1U)
The electronic state is 1-AG.
Alpha  occ. eigenvalues --  -11.22432 -11.22252  -1.03314  -0.78953  -0.64073
Alpha  occ. eigenvalues -- -0.58641  -0.50201  -0.37436
Alpha virt. eigenvalues -- 0.18390 0.26676 0.29316 0.31116 0.39303
Alpha virt. eigenvalues -- 0.49561 0.66184 0.76810 0.77267 0.85232
Alpha virt. eigenvalues -- 0.89375 0.96625 1.11004 1.16371 1.21209
Alpha virt. eigenvalues -- 1.22135 1.34403 1.48597 1.74783 1.81519
Alpha virt. eigenvalues -- 2.13735 2.20075 2.33991 2.41947 2.63931
Alpha virt. eigenvalues -- 2.73142 3.08462 3.08881 4.53175 4.67324

下面是優(yōu)化后的密立根電荷分析。
      Condensed to atoms (all electrons):
Mulliken atomic charges:
            1
   1  C -0.352753
   2  C -0.352753
   3  H 0.176377
   4  H 0.176377
   5  H 0.176377
   6  H 0.176377
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  C 0.000000
   2  C 0.000000
   3  H 0.000000
   4  H 0.000000
   5  H 0.000000
   6  H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  <R**2>= 81.4194
Charge=    0.0000 electrons

下面是二極距。

Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0000  Tot=    0.0000

Test job not archived.

下面是歸檔文件。
1|1|UNPC-UNK|FOpt|RHF|6-31G(d)|C2H4|PCUSER|31-Jan-2007|0||#T RHF/6-31G
(D) OPT TEST||Ethylene Geometry Optimization||0,1|C,0.,0.,-0.658510405
1|C,0.,0.,0.6585104051|H,0.9145445905,0.,-1.225446446|H,-0.9145445905,
0.,-1.225446446|H,-0.9145445905,0.,1.225446446|H,0.9145445905,0.,1.225
446446||Version=x86-Win32-G03RevB.01|State=1-AG|HF=-78.0317181|RMSD=7.
215e-009|RMSF=6.056e-005|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||
@

下面是高斯計算完成后給出的諺語，由系統(tǒng)隨機選定。
AND HERE I AM, FOR ALL MY LORE,
THE WRETCHED FOOL I WAS BEFORE.
CALLED MASTER OF ARTS, AND DOCTOR TO BOOT,
FOR TEN YEARS ALMOST I CONFUTE
AND UP AND DOWN, WHEREVER IT GOES
I DRAG MY STUDENTS BY THE NOSE --
AND SEE THAT FOR ALL OUR SCIENCE AND ART
WE CAN KNOW NOTHING.  IT BURNS MY HEART.

                                    -- FAUST

下面是計算消耗的CPU時間，實際時間要大于CPU時間。
Job cpu time:  0 days  0 hours  0 minutes 10.0 seconds.

相關(guān)的文件信息。
File lengths (MBytes):  RWF=    12 Int=    0 D2E=    0 Chk=    7 Scr=    1

下面一行是高斯正常結(jié)束的標志。
Normal termination of Gaussian 03 at Wed Jan 31 19:30:21 2007.

[ Last edited by mingdong on 2009-6-13 at 22:09 ]

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