| 查看: 182 | 回复: 2 | |||
| 当前主题已经存档。 | |||
yanwuyu123铁虫 (小有名气)
|
[交流]
【求助】对硝酸钠模型的优化（计算错误）
|
||
|
---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.322 -DE/DX = 0.0181 ! ! R2 R(1,5) 2.3675 -DE/DX = -0.0129 ! ! R3 R(2,3) 1.2649 -DE/DX = 0.001 ! ! R4 R(2,4) 1.3712 -DE/DX = -0.0134 ! ! R5 R(2,5) 2.6255 -DE/DX = 0.0036 ! ! R6 R(4,5) 2.0565 -DE/DX = 0.0019 ! ! A1 A(1,2,3) 124.3209 -DE/DX = 0.0033 ! ! A2 A(1,2,4) 114.5482 -DE/DX = 0.0031 ! ! A3 A(3,2,4) 121.1276 -DE/DX = -0.0079 ! ! A4 A(3,2,5) 169.6011 -DE/DX = 0.0059 ! ! A5 A(1,5,4) 61.1387 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.178799 -0.011164 -0.006811 2 7 0 -0.123565 -0.002850 1.303554 3 8 0 0.971154 0.033868 1.936150 4 8 0 -1.335354 -0.019702 1.979792 5 11 0 -2.590963 0.159645 0.345503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 1.311555 0.000000 3 O 2.258212 1.264886 0.000000 4 O 2.298757 1.387809 2.307543 0.000000 5 Na 2.443734 2.651852 3.903160 2.068724 0.000000 Stoichiometry NNaO3 Framework group C1[X(NNaO3)] Deg. of freedom 9 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 8 0 0.204951 1.212219 -0.047792 2 7 0 0.725138 0.008612 -0.017592 3 8 0 1.971545 -0.189795 0.066319 4 8 0 -0.162824 -1.056857 -0.065695 5 11 0 -1.925941 0.019561 0.045499 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9805320 3.2377289 2.5547624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -38.25909 -19.03278 -19.02994 -19.01344 -14.47085 Alpha occ. eigenvalues -- -2.23352 -1.17912 -1.16063 -1.15943 -1.15674 Alpha occ. eigenvalues -- -0.99566 -0.94573 -0.57615 -0.48501 -0.47739 Alpha occ. eigenvalues -- -0.45912 -0.29162 -0.26340 -0.25808 -0.25080 Alpha occ. eigenvalues -- -0.22586 Alpha virt. eigenvalues -- -0.07360 -0.03130 0.00669 0.00758 0.02751 Alpha virt. eigenvalues -- 0.06134 0.09212 0.09827 0.15374 0.18193 Alpha virt. eigenvalues -- 0.28840 0.35329 1.05179 1.12750 1.16525 Alpha virt. eigenvalues -- 1.46899 1.48347 1.51691 1.54136 1.56783 Alpha virt. eigenvalues -- 1.61455 1.63417 1.73304 1.75115 2.00998 Alpha virt. eigenvalues -- 2.83322 2.88173 2.92461 Condensed to atoms (all electrons): 1 2 3 4 5 1 O 8.252629 0.128560 -0.064733 -0.064651 0.108168 2 N 0.128560 6.148503 0.191987 0.146963 -0.065192 3 O -0.064733 0.191987 8.200931 -0.055081 0.020462 4 O -0.064651 0.146963 -0.055081 8.263077 0.123296 5 Na 0.108168 -0.065192 0.020462 0.123296 10.195304 Mulliken atomic charges: 1 1 O -0.359973 2 N 0.449179 3 O -0.293565 4 O -0.413603 5 Na 0.617962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.359973 2 N 0.449179 3 O -0.293565 4 O -0.413603 5 Na 0.617962 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5421 Y= 0.4739 Z= 0.3277 Tot= 8.5615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0970 YY= -32.9695 ZZ= -25.5487 XY= -0.4709 XZ= -0.7577 YZ= -0.0143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4414 YY= -8.4311 ZZ= -1.0103 XY= -0.4709 XZ= -0.7577 YZ= -0.0143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.1175 YYY= -0.1115 ZZZ= 0.6231 XYY= -5.7782 XXY= 1.7066 XXZ= 0.5466 XZZ= -5.2369 YZZ= 0.3266 YYZ= 0.4767 XYZ= 0.0559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -217.4908 YYYY= -128.5785 ZZZZ= -27.4148 XXXY= -0.2423 XXXZ= -3.5354 YYYX= -2.1274 YYYZ= -0.0249 ZZZX= -1.0303 ZZZY= -0.0471 XXYY= -65.2090 XXZZ= -46.5949 YYZZ= -24.9240 XXYZ= 0.1064 YYXZ= -0.3132 ZZXY= -0.4947 N-N= 1.806450799907D+02 E-N=-1.407048609000D+03 KE= 4.366660703004D+02 Final structure in terms of initial Z-matrix: O N,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 Na,4,B4,2,A3,1,D2,0 Variables: B1=1.3115548 B2=1.26488622 B3=1.38780897 B4=2.06872444 A1=122.43206725 A2=116.742377 A3=98.27772628 D1=179.22200579 D2=-5.88530345 ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Error termination request processed by link 9999. Error termination via Lnk1e in f:\gaussian\l9999.exe at Fri Jul 31 21:52:12 2009. Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 9 Scr= 1 这事我算到最后的部分 我建模的时候 硝酸钠是N与一个O是双键 另外两个是单键用的是# opt freq b3lyp/3-21g 下面是我建的模型 %chk=NaNO3.chk %mem=6MW %nproc=1 # opt freq b3lyp/3-21g geom=connectivity Title Card Required 0 1 O N 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 Na 4 B4 2 A3 1 D2 B1 1.35866535 B2 1.26647882 B3 1.34293742 B4 2.59016463 A1 121.57001520 A2 116.19860623 A3 111.94409790 D1 179.58022691 D2 -3.05452886 1 2 1.0 2 3 1.5 4 1.0 3 4 5 为什么算不出来 呢 谁能提供个好的模型给我优化？？？ |
回复此楼» 猜你喜欢
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有246人回复
-
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生
已经有11人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
-
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事
已经有0人回复
-
诚邀有志之士加入江苏大学环境学院合成生物学课题组！(长期接收学硕专硕、硕博连读)
已经有16人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
-
调剂招生
已经有5人回复
-
河南理工大学化工学院招收调剂生啦！
已经有1人回复
lsq_phi
木虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 7759.2
- 散金: 10
- 红花: 1
- 帖子: 1079
- 在线: 234.7小时
- 虫号: 808341
- 注册: 2009-07-13
- 专业: 色谱分析
2楼2009-08-02 15:22:28
3楼2009-08-02 21:13:45
