实例2：C4H4（正四面体烷）的DFT-B3LYP算法优化（原先的结构式是瞎连的）
![Gaussian DFT-B3LYP.jpg]()
部分输出结果
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.307459 0.478730 -0.325944
2 6 0 -0.663338 -0.354605 0.454188
3 1 0 0.405403 1.272309 -1.034358
4 6 0 0.651798 0.030104 1.062187
5 6 0 0.606481 -0.965386 -0.056942
6 1 0 -1.697334 -0.533840 0.654040
7 1 0 1.049668 -1.852240 -0.454807
8 1 0 1.146163 0.301627 1.969436
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.498499 0.000000
3 H 1.068276 2.450476 0.000000
4 C 1.498913 1.499082 2.449344 0.000000
5 C 1.499081 1.498915 2.450113 1.498500 0.000000
6 H 2.450481 1.068276 3.245669 2.450110 2.449345
7 H 2.449673 2.450219 3.242494 2.450059 1.068280
8 H 2.450216 2.449676 3.242488 1.068280 2.450059
6 7 8
6 H 0.000000
7 H 3.242490 0.000000
8 H 3.242491 3.244289 0.000000
Stoichiometry C4H4
Framework group C1[X(C4H4)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.715880 0.218964 -0.531112
2 6 0 0.716347 -0.221740 -0.529329
3 1 0 -1.550819 0.473417 -1.147022
4 6 0 -0.220747 -0.714675 0.531857
5 6 0 0.220280 0.717451 0.528302
6 1 0 1.551834 -0.479420 -1.143151
7 1 0 0.475715 1.553663 1.142082
8 1 0 -0.476729 -1.547659 1.149783
---------------------------------------------------------------------
Rotational constants (GHZ): 13.4566117 13.4558540 13.4539132
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.20120 -10.20081 -10.20079 -10.20076 -0.99224
Alpha occ. eigenvalues -- -0.58692 -0.58685 -0.58681 -0.52760 -0.39004
Alpha occ. eigenvalues -- -0.38965 -0.38956 -0.22555 -0.22526
Alpha virt. eigenvalues -- 0.12641 0.13552 0.13560 0.13583 0.15442
Alpha virt. eigenvalues -- 0.15447 0.15451 0.24556 0.24606 0.24616
Alpha virt. eigenvalues -- 0.50321 0.56313 0.56320 0.56330 0.56688
Alpha virt. eigenvalues -- 0.56699 0.69827 0.69829 0.69831 0.85266
Alpha virt. eigenvalues -- 0.85277 0.85284 0.87678 0.95137 0.95150
Alpha virt. eigenvalues -- 0.95172 1.50755 1.51018 1.51094 1.71072
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.482948 0.098012 0.389280 0.098789 0.098916 -0.008737
2 C 0.098012 5.482948 -0.008737 0.098916 0.098791 0.389280
3 H 0.389280 -0.008737 0.496420 -0.008795 -0.008713 -0.000397
4 C 0.098789 0.098916 -0.008795 5.482959 0.098075 -0.008713
5 C 0.098916 0.098791 -0.008713 0.098075 5.482957 -0.008795
6 H -0.008737 0.389280 -0.000397 -0.008713 -0.008795 0.496420
7 H -0.008760 -0.008717 -0.000399 -0.008767 0.389285 -0.000399
8 H -0.008718 -0.008760 -0.000399 0.389284 -0.008767 -0.000399
7 8
1 C -0.008760 -0.008718
2 C -0.008717 -0.008760
3 H -0.000399 -0.000399
4 C -0.008767 0.389284
5 C 0.389285 -0.008767
6 H -0.000399 -0.000399
7 H 0.496418 -0.000399
8 H -0.000399 0.496419
Mulliken atomic charges:
1
1 C -0.141731
2 C -0.141733
3 H 0.141741
4 C -0.141748
5 C -0.141747
6 H 0.141741
7 H 0.141738
8 H 0.141738
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000010
2 C 0.000009
4 C -0.000010
5 C -0.000009
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 178.9393
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0015 Tot= 0.0015
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.5836 YY= -22.5889 ZZ= -22.6051
XY= -0.0016 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0089 YY= 0.0036 ZZ= -0.0126
XY= -0.0016 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0050 YYY= 0.0292 ZZZ= 0.0099 XYY= 0.0115
XXY= -0.0120 XXZ= -3.7114 XZZ= -0.0165 YZZ= -0.0172
YYZ= 3.7116 XYZ= 2.5130
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -74.6539 YYYY= -74.6604 ZZZZ= -80.2382 XXXY= -3.7619
XXXZ= 0.0052 YYYX= 3.7517 YYYZ= 0.0293 ZZZX= 0.0072
ZZZY= -0.0423 XXYY= -26.8825 XXZZ= -21.3726 YYZZ= -21.3637
XXYZ= 0.0128 YYXZ= -0.0123 ZZXY= 0.0010
N-N= 1.046798475237D+02 E-N=-5.674416870799D+02 KE= 1.538193052986D+02
Test job not archived.
1|1|UNPC-MS-201201021153|FOpt|RB3LYP|6-31G|C4H4|ADMINISTRATOR|30-Apr-2
014|0||# RB3LYP/6-31G Opt Test||[No Title]||0,1|C,0.3074587049,0.47872
96157,-0.3259436192|C,-0.6633379245,-0.3546052984,0.454188444|H,0.4054
03297,1.2723091803,-1.0343584375|C,0.6517980058,0.030104343,1.06218688
16|C,0.6064808033,-0.9653855669,-0.0569420238|H,-1.6973342761,-0.53383
9574,0.6540396794|H,1.0496683567,-1.8522399297,-0.4548070772|H,1.14616
30329,0.3016272299,1.9694361527||Version=IA32W-G09RevB.01|State=1-A|HF
=-154.5741516|RMSD=1.955e-009|RMSF=7.364e-005|Dipole=0.0004491,-0.0002
938,0.0002447|Quadrupole=-0.0024785,0.0009637,0.0015148,0.0061681,-0.0
051901,0.0010897|PG=C01 [X(C4H4)]||@
PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO...
AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS
WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S
STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE
TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL
THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE
OF ALCHEMY. -- NICOLAS LEMERY, M.D.
"A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686
Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 30 12:42:05 2014.
部分输出结果
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.307459 0.478730 -0.325944
2 6 0 -0.663338 -0.354605 0.454188
3 1 0 0.405403 1.272309 -1.034358
4 6 0 0.651798 0.030104 1.062187
5 6 0 0.606481 -0.965386 -0.056942
6 1 0 -1.697334 -0.533840 0.654040
7 1 0 1.049668 -1.852240 -0.454807
8 1 0 1.146163 0.301627 1.969436
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.498499 0.000000
3 H 1.068276 2.450476 0.000000
4 C 1.498913 1.499082 2.449344 0.000000
5 C 1.499081 1.498915 2.450113 1.498500 0.000000
6 H 2.450481 1.068276 3.245669 2.450110 2.449345
7 H 2.449673 2.450219 3.242494 2.450059 1.068280
8 H 2.450216 2.449676 3.242488 1.068280 2.450059
6 7 8
6 H 0.000000
7 H 3.242490 0.000000
8 H 3.242491 3.244289 0.000000
Stoichiometry C4H4
Framework group C1[X(C4H4)]
Deg. of freedom 18
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.715880 0.218964 -0.531112
2 6 0 0.716347 -0.221740 -0.529329
3 1 0 -1.550819 0.473417 -1.147022
4 6 0 -0.220747 -0.714675 0.531857
5 6 0 0.220280 0.717451 0.528302
6 1 0 1.551834 -0.479420 -1.143151
7 1 0 0.475715 1.553663 1.142082
8 1 0 -0.476729 -1.547659 1.149783
---------------------------------------------------------------------
Rotational constants (GHZ): 13.4566117 13.4558540 13.4539132
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.20120 -10.20081 -10.20079 -10.20076 -0.99224
Alpha occ. eigenvalues -- -0.58692 -0.58685 -0.58681 -0.52760 -0.39004
Alpha occ. eigenvalues -- -0.38965 -0.38956 -0.22555 -0.22526
Alpha virt. eigenvalues -- 0.12641 0.13552 0.13560 0.13583 0.15442
Alpha virt. eigenvalues -- 0.15447 0.15451 0.24556 0.24606 0.24616
Alpha virt. eigenvalues -- 0.50321 0.56313 0.56320 0.56330 0.56688
Alpha virt. eigenvalues -- 0.56699 0.69827 0.69829 0.69831 0.85266
Alpha virt. eigenvalues -- 0.85277 0.85284 0.87678 0.95137 0.95150
Alpha virt. eigenvalues -- 0.95172 1.50755 1.51018 1.51094 1.71072
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.482948 0.098012 0.389280 0.098789 0.098916 -0.008737
2 C 0.098012 5.482948 -0.008737 0.098916 0.098791 0.389280
3 H 0.389280 -0.008737 0.496420 -0.008795 -0.008713 -0.000397
4 C 0.098789 0.098916 -0.008795 5.482959 0.098075 -0.008713
5 C 0.098916 0.098791 -0.008713 0.098075 5.482957 -0.008795
6 H -0.008737 0.389280 -0.000397 -0.008713 -0.008795 0.496420
7 H -0.008760 -0.008717 -0.000399 -0.008767 0.389285 -0.000399
8 H -0.008718 -0.008760 -0.000399 0.389284 -0.008767 -0.000399
7 8
1 C -0.008760 -0.008718
2 C -0.008717 -0.008760
3 H -0.000399 -0.000399
4 C -0.008767 0.389284
5 C 0.389285 -0.008767
6 H -0.000399 -0.000399
7 H 0.496418 -0.000399
8 H -0.000399 0.496419
Mulliken atomic charges:
1
1 C -0.141731
2 C -0.141733
3 H 0.141741
4 C -0.141748
5 C -0.141747
6 H 0.141741
7 H 0.141738
8 H 0.141738
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.000010
2 C 0.000009
4 C -0.000010
5 C -0.000009
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 178.9393
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0015 Tot= 0.0015
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.5836 YY= -22.5889 ZZ= -22.6051
XY= -0.0016 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0089 YY= 0.0036 ZZ= -0.0126
XY= -0.0016 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0050 YYY= 0.0292 ZZZ= 0.0099 XYY= 0.0115
XXY= -0.0120 XXZ= -3.7114 XZZ= -0.0165 YZZ= -0.0172
YYZ= 3.7116 XYZ= 2.5130
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -74.6539 YYYY= -74.6604 ZZZZ= -80.2382 XXXY= -3.7619
XXXZ= 0.0052 YYYX= 3.7517 YYYZ= 0.0293 ZZZX= 0.0072
ZZZY= -0.0423 XXYY= -26.8825 XXZZ= -21.3726 YYZZ= -21.3637
XXYZ= 0.0128 YYXZ= -0.0123 ZZXY= 0.0010
N-N= 1.046798475237D+02 E-N=-5.674416870799D+02 KE= 1.538193052986D+02
Test job not archived.
1|1|UNPC-MS-201201021153|FOpt|RB3LYP|6-31G|C4H4|ADMINISTRATOR|30-Apr-2
014|0||# RB3LYP/6-31G Opt Test||[No Title]||0,1|C,0.3074587049,0.47872
96157,-0.3259436192|C,-0.6633379245,-0.3546052984,0.454188444|H,0.4054
03297,1.2723091803,-1.0343584375|C,0.6517980058,0.030104343,1.06218688
16|C,0.6064808033,-0.9653855669,-0.0569420238|H,-1.6973342761,-0.53383
9574,0.6540396794|H,1.0496683567,-1.8522399297,-0.4548070772|H,1.14616
30329,0.3016272299,1.9694361527||Version=IA32W-G09RevB.01|State=1-A|HF
=-154.5741516|RMSD=1.955e-009|RMSF=7.364e-005|Dipole=0.0004491,-0.0002
938,0.0002447|Quadrupole=-0.0024785,0.0009637,0.0015148,0.0061681,-0.0
051901,0.0010897|PG=C01 [X(C4H4)]||@
PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO...
AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS
WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S
STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE
TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL
THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE
OF ALCHEMY. -- NICOLAS LEMERY, M.D.
"A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686
Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 30 12:42:05 2014.