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【求助】Freq=Hindered-Rotor 与自由度问题
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【求助】Freq=Hindered-Rotor 请问Freq=Hindered-Rotor这个命令要怎么用啊？ 我为了消除频率计算中的warning，把它直接写在命令行中，但是在计算时总是说自由度有问题。具体实例如下： 急！急！急！ 谢谢大家了！ 输出文件 ********************************************** Gaussian 03: x86-Linux-G03RevB.05 24-Oct-2003 20-Jun-2008 ********************************************** %Chk=c4h9c2h4 %mem=120MW ---------------------------------------------------------------------- # umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) opt=(noeigentest,tight,ts,calcfc,maxcycle=1000) ---------------------------------------------------------------------- . . . Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-9.257882D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2982 -DE/DX = 0.0 ! . . . %Chk=c4h9c2h4 %mem=120MW ---------------------------------------------------------------------- # umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) Freq=(ReadFC,hinderedrotor) Geom=allCheck Guess=Read ---------------------------------------------------------------------- . . . Rotational constants (GHZ): 12.5907995 1.0453608 1.0022899 Electric field and nuclear coordinate derivatives read from checkpoint file. Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -375.8702 -16.1597 -0.0012 -0.0004 0.0008 8.2985 Low frequencies --- 9.6755 40.2580 54.6126 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.0728307 2.3515498 1.4099661 Hindered Internal Rotation Analysis Internal coordinate list checked Check for planar centers 5 2 8 9 359.897 Check reduced barrier height. Cut-off : V/RT = 33.7561 Check for ring deformation Number of internal rotation degrees of freedom = 3 NNew= 60 NTest= 3 NB= 9 IFrz= 0 IBar= 0 ICyc= 0 Problem with the number of degrees of freedom Error termination via Lnk1e in /home/gauss2/g03/l716.exe at Sat Jun 21 23:00:03 2008. Job cpu time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 13 Scr= 1 输入文件 %Chk=c25c24 %mem=100MW # umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) opt=(noeigentest,tight,ts,calcfc,maxcycle=2000) H2 + CO <-> H2CO Opt Freq 0 2 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 C 2 B4 1 A3 4 D2 H 2 B5 1 A4 5 D3 H 2 B6 1 A5 5 D4 H 5 B7 2 A6 1 D5 H 5 B8 2 A7 1 D6 C 1 B9 2 A8 5 D7 H 10 B10 1 A9 2 D8 H 10 B11 1 A10 2 D9 C 10 B12 1 A11 2 D10 H 13 B13 10 A12 1 D11 H 13 B14 10 A13 1 D12 C 13 B15 10 A14 1 D13 H 16 B16 13 A15 10 D14 H 16 B17 13 A16 10 D15 H 16 B18 13 A17 10 D16 B1 2.31562119 B2 1.08041009 B3 1.08040940 B4 1.35140891 B5 1.08012462 B6 1.08012547 B7 1.07991641 B8 1.07991695 B9 1.48772615 B10 1.08934053 B11 1.08934134 B12 1.54000000 B13 1.07000000 B14 1.07000000 B15 1.54000000 B16 1.07000000 B17 1.07000000 B18 1.07000000 A1 97.53584955 A2 97.53586776 A3 111.10027831 A4 87.20152660 A5 87.20152880 A6 121.47346699 A7 121.47341475 A8 103.81451849 A9 111.76104183 A10 111.76102486 A11 111.55709698 A12 109.47120255 A13 109.47123134 A14 109.47120255 A15 109.47120255 A16 109.47120255 A17 109.47123134 D1 116.43298877 D2 58.21652603 D3 121.84363921 D4 -121.84361119 D5 -88.04828800 D6 88.04834162 D7 180.00000000 D8 -60.52607451 D9 60.52610237 D10 180.00000000 D11 -60.00009476 D12 59.99989784 D13 180.00000000 D14 180.00000000 D15 -60.00012312 D16 59.99986948 --Link1-- %Chk=c25c24 %mem=100MW # umpwb95/6-311+G(2d,2p) IOp(3/76=0690003100) Freq=(ReadFC,hinderedrotor) Geom=allCheck Guess=Read [ Last edited by zzgyb on 2008-7-20 at 18:57 ] |
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