For The Windows-Specific: Sed For Windows And A .bat File To Get Gaussian09 Files Working With aClimax

Provided you’ve installed Sed For Windows and know its proper path, the .bat file below should make all the modifications you need to your Gaussian09 .out files (in differently-named files at that) to get them properly loading in aClimax (see the previous post for all the details). A few simple steps:

1. Download and install Sed for Windows. Currently available at: gnuwin32.sourceforge.net/packages/sed.htm

2. Find its location on your machine. Under XP (where I’m using aClimax), this should be C:\Program Files\GnuWin32\bin

3. Copy + paste the text below into Notepad and save that as “aClimax_converter.bat” or something. NOTE: The quotes are IMPORTANT! You risk saving the file as an aClimax_converter.bat.txt file otherwise. The pause is optional. If there’s something wrong with the conversion, keeping the pause will let you see the error. If, by some miracle, your Sed is installed elsewhere, change the PATH statement below. The .aclimaxconversion_step1 file will be deleted (just there for doing sequential Sed’ing in case additional modifications are needed in the future).

PATH=C:\Program Files\GnuWin32\bin;
sed.exe "s/  Atom  AN/ Atom AN /g" %1 > %1.aclimaxconversion_step1
sed.exe "s/ Atom   / Atom/g" %1.aclimaxconversion_step1 > %1.aClimaxable.out
del %1.aclimaxconversion_step1
pause

4. If the path is right, just drag + drop your .out files onto the .bat file (with a shortcut to the .bat file, or place a copy of the file in your working directory).

5. Finally, try opening one of the .aClimaxeable.out files in aClimax and report back if you’ve any problems.

Stupid-Simple (*nix-Specific) Sed Scripts To Get (All Current) Gaussian09 Output Files Working With aClimax

The following three snippets of Gaussian output are for an optimization and normal mode analysis of simple olde methane (CH4).

...
 ******************************************
 Gaussian 03:  EM64L-G03RevE.01 11-Sep-2007
                31-Aug-2014 
 ******************************************
...
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     T                      T                      T
 Frequencies --  1356.0070              1356.0070              1356.0070
 Red. masses --     1.1789                 1.1789                 1.1789
 Frc consts  --     1.2771                 1.2771                 1.2771
 IR Inten    --    14.1122                14.1122                14.1122
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   1     0.02  -0.42   0.43    -0.34  -0.13  -0.08    -0.36  -0.23  -0.23
   2   6     0.00   0.08  -0.09     0.00   0.09   0.08     0.12   0.00   0.00
...
 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom  1 has atomic number  1 and mass   1.00783
...
...
 ******************************************
 Gaussian 09:  EM64L-G09RevA.02 11-Jun-2009
                31-Aug-2014 
 ******************************************
...
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                     1                      2                      3
                     T                      T                      T
 Frequencies --  1356.0058              1356.0058              1356.0058
 Red. masses --     1.1789                 1.1789                 1.1789
 Frc consts  --     1.2771                 1.2771                 1.2771
 IR Inten    --    14.1123                14.1123                14.1123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1    -0.03   0.42   0.43    -0.34  -0.14   0.07    -0.36  -0.23   0.23
     2   6     0.00  -0.08  -0.10     0.01   0.10  -0.08     0.12   0.00   0.00
...
-------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  1 and mass   1.00783
...
...
 ******************************************
 Gaussian 09:  EM64L-G09RevD.01 24-Apr-2013
                31-Aug-2014 
 ******************************************
...
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     ?A                     ?A                     ?A
 Frequencies --   1356.0132              1356.0132              1356.0132
 Red. masses --      1.1789                 1.1789                 1.1789
 Frc consts  --      1.2771                 1.2771                 1.2771
 IR Inten    --     14.1119                14.1119                14.1119
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   1     0.02   0.42   0.43     0.34  -0.14   0.08    -0.36   0.23  -0.23
     2   6     0.00  -0.08  -0.09    -0.01   0.09  -0.08     0.12   0.00   0.00
...
 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  1 and mass   1.00783
...

Two of these things are not like the other. The data’s nearly identical (and thank heavens. Unfortunately, Gaussian09 D.01 didn’t see the fully-optimized methane as belonging to the Td point group – despite all three versions being run with the same exact input file – but a rigorous re-symmetrization would have taken care of that), but there are some subtle formatting differences between all three versions (including differences between both Gaussian09 versions) that cause the venerable, all-encompassing aClimax program (developed by Timmy, the venerable, all-encompassing A. J. Ramirez-Cuesta) to throw out the following errors for all three cases when you use *.log files from a *nix (UNIX, Linux) machine.

Serious Error: A-CLIMAX has encountered an unhanded error. Please Save your data and contact support
aClimax: Quote Error Number 9
Error Loading File: Error reading data. Please check and try again.
aClimax: WARNING loaded file containing no frequencies

Problem number 1 is the existence of *nix newlines (carriage returns) in the *.log files coming off a *nix machine. Performing a conversion from *nix to DOS (for myself, using LineBreak in OSX, but tofrodos works just as well), the Gaussian03 file now opens just fine in aClimax:

File Loaded: Data Loaded Succesfully [sic].

This, unfortunately, does not improve the matter with the Gaussian09 files, which produce the following error:

Error: One of the numbers you have entered is of the wrong type.Please recheck and try again
Error Loading File: Error reading data. Please check and try again.

Given how little of the .log file aClimax actually needs to produce simulated inelastic neutron scattering (INS) spectra, I ran the methane normal mode analyses in three different Gaussian versions to determine what, in G09, was changed to make it just un-G03 enough to fail to load. With those changes figured out, I had a Perl script drafted up that would have converted everything back to the original G03 format. It was awesome. That said, after a small amount of testing to see where aClimax’s sensitivities lay, I discovered that very little of the .log file contents needed to be changed out, meaning that simple sed scripts would work just as well for those of us using our Windows boxes (or VirtualBox emulations) only for that “one stupid program” that keeps us having to log in (and, by that, I mean that we have sed already on our computers).

So, the problems between G09 and aClimax not related to carriage returns lie in two places.

1. The spacing of “Atom AN” – at the top of the eigenvector lists are the column labels, beginning with “Atom AN” – or something very close to “Atom AN” (the “|” in the boxes below mark the left edge of the output):

G03 E01 | Atom AN
G09 A02 |   Atom  AN
G09 D01 |  Atom  AN

Yes, the addition of a space or two results in a read error by aClimax. I would call this an… aggressive stringency in aClimax. That said, what did the original space in G03 versions not do that they do do in G09?

2. The spacing of “Atom N” – In the “Thermochemistry” section below the eigenvectors, atomic masses are listed as “Atom N” – or something very close to “Atom N” (again, the “|” in the boxes below mark the left edge of the output):

G03 E01 |  Atom  1
G09 A02 |    Atom     1
G09 D01 |   Atom     1

This change in spacing is also enough to cause aClimax to error out.

The Solution

A small sed script performs the necessary conversions on your *nix box (including OSX) for all .log files in a directory without issue:

#!/bin/sh

# This section converts all .log files to aClimax-friendly G03-ish format
find . -type f -name '*.log' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aClimaxable.log
rm $i.aclimaxconversion_step1
done

# This section converts all .out files to aClimax-friendly G03-ish format
find . -type f -name '*.out' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aClimaxable.out
rm $i.aclimaxconversion_step1
done

But Wait! Running G0* Jobs Under *nix? Convert To DOS Carriage Returns

The final problem halting your aClimax spectrum generation is the DOS carriage return (^M). For those running DOS-based Gaussian calculations (likely with a .out suffix), your conversion with the short script above (under *nix) likely (hopefully) worked just fine. For those running under *nix, you performed the conversion and still received the following aClimax error:

Serious Error: A-CLIMAX has encountered an unhanded error. Please Save your data and contact support
aClimax: Quote Error Number 9
Error Loading File: Error reading data. Please check and try again.
aClimax: WARNING loaded file containing no frequencies

The solution is an additional line in the sed script that will globally replace all *nix newlines with proper DOS carriage returns. The .out section remains the same.

#!/bin/sh

# This section converts all .log files to aClimax-friendly G03-ish format
find . -type f -name '*.log' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aclimaxconversion_step2
# This section converts your *nix newlines into DOS carriage returns
CR=`echo "\0015"`  # define the Carriage Return
sed -e "s/$/${CR}/g" $i.aclimaxconversion_step2 > $i.aClimaxable.log
done
# this cleans up your folder of temp files
rm *.aclimaxconversion_step1
rm *.aclimaxconversion_step2

# This section converts all .out files to aClimax-friendly G03-ish format
find . -type f -name '*.out' -print | while read i
do
sed 's|  Atom  AN| Atom AN |g' $i > $i.aclimaxconversion_step1
sed 's| Atom   | Atom|g' $i.aclimaxconversion_step1 > $i.aClimaxable.out
rm $i.aclimaxconversion_step1
done

Q. But what if I run the *nix-to-DOS version of the script on an already DOS-output file?

A1. The simple answer is that you’ll make your text file double-spaced (which is bad enough). aClimax will then provide the following error when you try to open it:

Error Reading File: Unexpected File End. File May be incorrect or corrupt.
Error Loading File: Error reading data. Please check and try again.

A2. I will assume that your problem is that you’re running the script in DOS to try to get your G09 to read more like G03. In this case (assuming you’re generating .out files), you’ll want to use a text editor to make the replacements described above (which is to say, that Perl script might makes it way to this page eventually. If you write a DOS .bat file or similar script for all OS’s, I’d be happy to link to it).

Isotopically-Labeled Solid-State Vibrational Mode Energies And Intensities In Crystal09 – A Simple How-To

The generation of isotopically-substituted molecular crystal spectra has become a point of interest, which means blog post. To be clear, this is for cases where isotopic substitution does not affect the crystal geometry – the crystal cell does not change significantly upon deuteration (and for those who believe isotopic substitution never leads to significant changes in the solid, I refer you Zhou, Kye, and Harbison’s article on Isotopomeric Polymprphism and their work on 4-methylpyridine pentachlorophenol, which changes dramatically upon deuteration. I beat on this point because blindly assuming of the crystal cell geometry in such cases will produce spectra noticeably different than measured. It’s NOT the calculation’s fault!).

The generation of isotopically-substituted spectra and intensities in Crystal09 is trivial provided that you KEEP THE FREQINFO.DAT FILE. In fact, you need keep ONLY the FREQINFO.DAT to generate these spectra, which greatly reduces file transfer loads and allows for the scripted calculation of new vibrational spectra and thermodynamic data post-frequency calculation.

As my example system, I’m using the dispersion-corrected crystal cell of alpha-HMX (I have it handy, it’s a small system, and having anything about HMX on your website is proven to increase traffic) at the B3LYP/6-31G(d,p) level of theory. Original input file (the one where the original normal mode analysis is performed) is below:

Test - alpha-HMX 6-31Gdp set DFT/B3LYP FREQ
CRYSTAL
0 0 0
43
15.14 23.89 5.913 124.3
14
6      1.016493675797E-01 -4.109909899348E-02 -3.351438244488E-03
6     -6.539109813231E-02 -6.180633576707E-02 -1.110575784790E-02
1      9.149797846691E-02 -4.382919469310E-02 -1.860042940246E-01
1      1.558888705857E-01 -6.829708099502E-02  4.595161229829E-02
1     -5.138242817334E-02 -5.844587273099E-02 -1.920922064181E-01
1     -9.781600273101E-02 -1.015710562102E-01  2.063738273292E-02
7      1.992579327285E-02 -5.951921578598E-02  1.040704228546E-01
7      1.232154652110E-01  1.634305404407E-02  5.951841980010E-02
7      2.220759010770E-02 -7.142100857312E-02  3.299259852838E-01
7      2.054067942916E-01  2.817244373261E-02  1.473285310628E-01
8     -4.761487685316E-02 -8.656669456613E-02  4.192568497756E-01
8      9.327421157186E-02 -6.479426971916E-02  4.286363161888E-01
8      2.563441491059E-01 -1.128705054032E-02  1.760581823035E-01
8      2.225071782791E-01  7.736574474011E-02  1.903699942346E-01
FREQCALC
INTENS
END
END
8 4
0 0 6 2.0 1.0
 5484.671700         0.1831100000E-02
 825.2349500         0.1395010000E-01
 188.0469600         0.6844510000E-01
 52.96450000         0.2327143000    
 16.89757000         0.4701930000    
 5.799635300         0.3585209000  
0 1 3 6.0 1.0
 15.53961600        -0.1107775000         0.7087430000E-01
 3.599933600        -0.1480263000         0.3397528000    
 1.013761800          1.130767000         0.7271586000    
0 1 1 0.0 1.0
 0.2700058000          1.000000000          1.000000000
0 3 1 0.0 1.0
 0.800000000          1.00000000    
7 4
0 0 6 2.0 1.0
       4173.51100         0.183480000E-02
       627.457900         0.139950000E-01
       142.902100         0.685870000E-01
       40.2343300         0.232241000    
       12.8202100         0.469070000    
       4.39043700         0.360455000    
0 1 3 5.0 1.0
       11.6263580        -0.114961000         0.675800000E-01
       2.71628000        -0.169118000         0.323907000    
      0.772218000          1.14585200         0.740895000    
0 1 1 0.0 1.0
      0.212031300          1.00000000          1.00000000    
0 3 1 0.0 1.0
 0.800000000          1.00000000    
6 4
0 0 6 2.0 1.0
    .3047524880D+04   .1834737130D-02
    .4573695180D+03   .1403732280D-01
    .1039486850D+03   .6884262220D-01
    .2921015530D+02   .2321844430D+00
    .9286662960D+01   .4679413480D+00
    .3163926960D+01   .3623119850D+00
0 1 3 4.0 1.0
    .7868272350D+01  -.1193324200D+00   .6899906660D-01
    .1881288540D+01  -.1608541520D+00   .3164239610D+00
    .5442492580D+00   .1143456440D+01   .7443082910D+00
0 1 1 0.0 1.0
    .1687144782D+00   .1000000000D+01   .1000000000D+01
0 3 1 0.0 1.0
    .8000000000D+00   .1000000000D+01
1 3
0 0 3 1.0 1.0
    .1873113696D+02   .3349460434D-01
    .2825394365D+01   .2347269535D+00
    .6401216923D+00   .8137573262D+00
0 0 1 0.0 1.0
    .1612777588D+00   .1000000000D+01
0 2 1 0.0 1.0
    .1100000000D+01   .1000000000D+01
99 0
END
DFT
B3LYP
XLGRID
END
EXCHSIZE
10654700
BIPOSIZE
10654700
TOLINTEG
8 8 8 8 16
SCFDIR
MAXCYCLE
100
TOLDEE
11
GRIMME
1.05 20. 25.
4
1 0.14 1.001
6 1.75 1.452 
7 1.23 1.397
8 0.70 1.342
SHRINK
8 8
LEVSHIFT
5 0
FMIXING
50
END
END

Upon completion of this run, you need only the FREQINFO.DAT file, the last set of coordinates from the .OUT file (for atom counting purposes) and an input file which is modified from the original only in the specification of the ISOTOPES section and which includes a RESTART.

Question – how does one deal with isotopically-labeling atoms when it breaks the space group symmetry? If I isotopically label Atom 1 in the asymmetric unit, what happens to the other N symmetry-related atoms?

Answer – Crystal09, in its infinite wisdom, does not consider the asymmetric unit in the isotopic substitution scheme. If you’ve 14 atoms in the asymmetric unit (the symmetry-unique atoms you provide in the input file)…

14
6      1.016493675797E-01 -4.109909899348E-02 -3.351438244488E-03
6     -6.539109813231E-02 -6.180633576707E-02 -1.110575784790E-02
...
8      2.563441491059E-01 -1.128705054032E-02  1.760581823035E-01
8      2.225071782791E-01  7.736574474011E-02  1.903699942346E-01

and 56 atoms in the full unit cell…

ATOMS IN THE ASYMMETRIC UNIT   14 - ATOMS IN THE UNIT CELL:   56
     ATOM              X/A                 Y/B                 Z/C    
 *******************************************************************************
   1 T   6 C    -1.460999048177E-01  1.393970283287E-01  6.390170683069E-02
   2 F   6 C     1.393970283287E-01 -1.460999048177E-01 -5.719883034171E-02
   3 F   6 C     3.071988303417E-01  1.860982931693E-01  1.106029716713E-01
   4 F   6 C     1.860982931693E-01  3.071988303417E-01  3.960999048177E-01
...
  53 T   8 O     4.522856069554E-02  3.355114277736E-01  1.095029287847E-01
  54 F   8 O     3.355114277736E-01  4.522856069554E-02 -4.902429172538E-01
  55 F   8 O    -2.597570827462E-01  1.404970712153E-01 -8.551142777356E-02
  56 F   8 O     1.404970712153E-01 -2.597570827462E-01  2.047714393045E-01

your ISOTOPES section relies on the numbering of the atoms in the “56 atom” list.

The input file below will calculate an isotopically-labeled vibrational spectrum for 8 of the hydrogen atoms that ends up breaking the unit cell symmetry (which will be more obvious from the produced mode energies). Again, the atom numbers come from the “ATOMS IN THE ASYMMETRIC UNIT” part of the original optimization by which you performed the original normal mode analysis (hopefully).

Test - alpha-HMX 6-31Gdp set DFT/B3LYP FREQ - Isotopic Substitution
CRYSTAL
0 0 0
43
15.14 23.89 5.913 124.3
14
6      1.016493675797E-01 -4.109909899348E-02 -3.351438244488E-03
6     -6.539109813231E-02 -6.180633576707E-02 -1.110575784790E-02
1      9.149797846691E-02 -4.382919469310E-02 -1.860042940246E-01
1      1.558888705857E-01 -6.829708099502E-02  4.595161229829E-02
1     -5.138242817334E-02 -5.844587273099E-02 -1.920922064181E-01
1     -9.781600273101E-02 -1.015710562102E-01  2.063738273292E-02
7      1.992579327285E-02 -5.951921578598E-02  1.040704228546E-01
7      1.232154652110E-01  1.634305404407E-02  5.951841980010E-02
7      2.220759010770E-02 -7.142100857312E-02  3.299259852838E-01
7      2.054067942916E-01  2.817244373261E-02  1.473285310628E-01
8     -4.761487685316E-02 -8.656669456613E-02  4.192568497756E-01
8      9.327421157186E-02 -6.479426971916E-02  4.286363161888E-01
8      2.563441491059E-01 -1.128705054032E-02  1.760581823035E-01
8      2.225071782791E-01  7.736574474011E-02  1.903699942346E-01
FREQCALC
RESTART
ISOTOPES
8
9  2
10 2
11 2
13 2
14 2
15 2
16 2
18 2
INTENS
END
END
8 4
0 0 6 2.0 1.0
 5484.671700         0.1831100000E-02
 825.2349500         0.1395010000E-01
 188.0469600         0.6844510000E-01
 52.96450000         0.2327143000    
 16.89757000         0.4701930000    
 5.799635300         0.3585209000  
0 1 3 6.0 1.0
 15.53961600        -0.1107775000         0.7087430000E-01
 3.599933600        -0.1480263000         0.3397528000    
 1.013761800          1.130767000         0.7271586000    
0 1 1 0.0 1.0
 0.2700058000          1.000000000          1.000000000
0 3 1 0.0 1.0
 0.800000000          1.00000000    
7 4
0 0 6 2.0 1.0
       4173.51100         0.183480000E-02
       627.457900         0.139950000E-01
       142.902100         0.685870000E-01
       40.2343300         0.232241000    
       12.8202100         0.469070000    
       4.39043700         0.360455000    
0 1 3 5.0 1.0
       11.6263580        -0.114961000         0.675800000E-01
       2.71628000        -0.169118000         0.323907000    
      0.772218000          1.14585200         0.740895000    
0 1 1 0.0 1.0
      0.212031300          1.00000000          1.00000000    
0 3 1 0.0 1.0
 0.800000000          1.00000000    
6 4
0 0 6 2.0 1.0
    .3047524880D+04   .1834737130D-02
    .4573695180D+03   .1403732280D-01
    .1039486850D+03   .6884262220D-01
    .2921015530D+02   .2321844430D+00
    .9286662960D+01   .4679413480D+00
    .3163926960D+01   .3623119850D+00
0 1 3 4.0 1.0
    .7868272350D+01  -.1193324200D+00   .6899906660D-01
    .1881288540D+01  -.1608541520D+00   .3164239610D+00
    .5442492580D+00   .1143456440D+01   .7443082910D+00
0 1 1 0.0 1.0
    .1687144782D+00   .1000000000D+01   .1000000000D+01
0 3 1 0.0 1.0
    .8000000000D+00   .1000000000D+01
1 3
0 0 3 1.0 1.0
    .1873113696D+02   .3349460434D-01
    .2825394365D+01   .2347269535D+00
    .6401216923D+00   .8137573262D+00
0 0 1 0.0 1.0
    .1612777588D+00   .1000000000D+01
0 2 1 0.0 1.0
    .1100000000D+01   .1000000000D+01
99 0
END
DFT
B3LYP
XLGRID
END
EXCHSIZE
10654700
BIPOSIZE
10654700
TOLINTEG
8 8 8 8 16
SCFDIR
MAXCYCLE
100
TOLDEE
11
GRIMME
1.05 20. 25.
4
1 0.14 1.001
6 1.75 1.452 
7 1.23 1.397
8 0.70 1.342
SHRINK
8 8
LEVSHIFT
5 0
FMIXING
50
END
END

The difference is in the FREQCALC section, which calls RESTART (to use the FREQINFO.DAT file), ISOTOPES (obvious), the total number of atoms that are having their isotopes changed (8), then the list, containing the atom number and the new mass (here, 2 for deuterium).

The proof is in the high-frequency region, where the last 16 modes (H-atom motion) in the non-deuterated form…

 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH

    MODES         EIGV          FREQUENCIES     IRREP  IR   INTENS    RAMAN
             (HARTREE**2)   (CM**-1)     (THZ)             (KM/MOL)
...
  153- 153    0.2003E-03   3106.1384   93.1197  (A2 )   I (     0.00)   A
  154- 154    0.2003E-03   3106.5054   93.1307  (B1 )   A (     0.02)   A
  155- 155    0.2004E-03   3106.5586   93.1323  (A1 )   A (     0.23)   A
  156- 156    0.2004E-03   3106.8420   93.1408  (B2 )   A (     0.48)   A
  157- 157    0.2017E-03   3117.1664   93.4503  (B2 )   A (     1.13)   A
  158- 158    0.2018E-03   3117.4901   93.4600  (B1 )   A (     2.33)   A
  159- 159    0.2021E-03   3120.2876   93.5439  (A1 )   A (   115.24)   A
  160- 160    0.2022E-03   3120.7805   93.5586  (A2 )   I (     0.00)   A
  161- 161    0.2131E-03   3203.6552   96.0432  (A1 )   A (    44.59)   A
  162- 162    0.2131E-03   3203.6581   96.0433  (B2 )   A (   115.98)   A
  163- 163    0.2132E-03   3204.6505   96.0730  (B1 )   A (    15.30)   A
  164- 164    0.2132E-03   3204.8874   96.0801  (A2 )   I (     0.00)   A
  165- 165    0.2157E-03   3223.4669   96.6371  (A1 )   A (    44.98)   A
  166- 166    0.2157E-03   3223.5803   96.6405  (B2 )   A (    27.02)   A
  167- 167    0.2158E-03   3223.8536   96.6487  (B1 )   A (    35.26)   A
  168- 168    0.2158E-03   3224.3355   96.6631  (A2 )   I (     0.00)   A

change to the following last 16 modes (H/D-atom motion) upon deuteration. Note the mode energies split and the mode symmetries go from (A1,A2,B1,B2) to (A). Also note your IR mode intensities change, giving you the complete picture upon isotopic substitution.

 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH

    MODES         EIGV          FREQUENCIES     IRREP  IR   INTENS    RAMAN
             (HARTREE**2)   (CM**-1)     (THZ)             (KM/MOL)
...
  153- 153    0.1074E-03   2274.8942   68.1996  (A  )   A (     1.07)   A
  154- 154    0.1075E-03   2275.5949   68.2206  (A  )   A (     3.75)   A
  155- 155    0.1075E-03   2275.7008   68.2238  (A  )   A (     2.93)   A
  156- 156    0.1099E-03   2300.7446   68.9746  (A  )   A (     4.68)   A
  157- 157    0.1148E-03   2351.7846   70.5047  (A  )   A (    11.32)   A
  158- 158    0.1183E-03   2387.0269   71.5613  (A  )   A (    36.17)   A
  159- 159    0.1183E-03   2387.2610   71.5683  (A  )   A (    16.04)   A
  160- 160    0.1184E-03   2387.6687   71.5805  (A  )   A (     3.73)   A
  161- 161    0.2006E-03   3108.6223   93.1942  (A  )   A (     0.93)   A
  162- 162    0.2009E-03   3110.5061   93.2506  (A  )   A (    12.43)   A
  163- 163    0.2009E-03   3110.7567   93.2581  (A  )   A (    13.67)   A
  164- 164    0.2039E-03   3134.0133   93.9554  (A  )   A (    40.48)   A
  165- 165    0.2147E-03   3215.5160   96.3987  (A  )   A (    19.38)   A
  166- 166    0.2157E-03   3223.4291   96.6360  (A  )   A (    35.29)   A
  167- 167    0.2157E-03   3223.5925   96.6409  (A  )   A (    29.50)   A
  168- 168    0.2158E-03   3223.8729   96.6493  (A  )   A (     8.37)   A