View source for CID 01180512

==NH<sub>3</sub> molecule==
<jmol><jmolApplet>
  <title>NH3 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>JMX PHUNT NH3 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>
The NH3 molecule is one of the most impactful compounds, due to its use as an intermediate for synthesising fertilisers in agriculture. It is made from the haber process.

N-H bond distance = 1.01798 Å

H-N-H bond angle = 105.741° 

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

Energy(RB3LYP): -56.55776873 a.u., -148492.43 kJ/mol

RMS Gradient Norm: 0.00000485 a.u.

Imaginary Freq: 0

Dipole Moment: 1.8466 Debye

Point Group: C<sub>3</sub>V


'''Optimisation Table'''
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES
 Predicted change in Energy=-5.986266D-10
 Optimization completed.
 <nowiki>   -- Stationary point found.
  </nowiki>                         ----------------------------
 <nowiki> </nowiki>                         !   Optimized Parameters   !
 <nowiki> </nowiki>                         ! (Angstroms and Degrees)  !
 <nowiki>--------------------------</nowiki>                            --------------------------
 <nowiki>! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.018          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.018          -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.018          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              105.7412         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              105.7412         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              105.7412         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -111.8571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 </nowiki>

Data from calculations are found [[Media:JMX PHUNT NH3 OPTF POP.LOG|here]]

=== Vibrational Modes ===


[[file:01180512_VibrationNH3.PNG|thumb|center|Precited Vibrational Modes of NH<sub>3</sub> molecule.]]

A1: NH3 has 3N - 6 modes of vibration since it is a non-linear molecule. 
With 4 atoms, we expected 12 - 6 = 6 modes of vibration. 
This is reflected by precited vibrations of the GaussView Software.
A2: Modes 2 and 3 are degenerate, Modes 5 and 6 are degenerate as reflected by their frequency.
A3: Mode 4 is symmetric stretch, Modes 5, 6 are asymmetric stretches. 
A4: Mode 4 is highly symmetric. 
A5: Mode 1 is umbrella mode.

[[File:JMX_IR_NH3.PNG|thumb|center|Precited IR Spectrum of NH<sub>3</sub> molecule.|1000px]]

2 peaks are expected to be observed. There are 2 degenerate pairs (2,3) and (5,6) of vibrational motion out of 6 modes of vibration. In addition, the symmetric(4) and asymmetric stretches(5,6) have minimal to no change in dipole moment, resulting in extremely low intensities of their predicted IR peaks. They are predicted to be IR inactive. The vibrational modes 1 and a degenerate pair (2,3) result in a significant net change in dipole moment and can be said to be IR active. The frequencies of the IR spectrum are found to correspond to that of literature[2], but not completely, since rotational P, Q bands are observed in experimental IR spectrum, along with an additional peak. Intramolecular interactions like hydrogen bonding between NH<sub>3</sub> is also not predicted by this software.

Charge distribution on N = - 1.125
Charge distribution on H = + 0.375

N, being more electronegative than H, would withdraw electron density to itself and have a partial negative charge, causing Hydrogen to have a net positive charge.
N has a higher magnitude of charge since there is only one N for every 3 H.

==H<sub>2</sub> molecule==

<jmol><jmolApplet>
  <title> H2 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>JMX PHUNT H2 OPTF POPLEGITTRY1.LOG</uploadedFileContents>
</jmolApplet></jmol>

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

Energy(RB3LYP): -1.17853936 a.u., -3094.25 kJ/ mol

RMS Gradient Norm: 0.00000017 a.u.

Imaginary Freq: 0

Dipole Moment: 0.0000 Debye

Point Group: D<sub>∞</sub>h

Bond Length: 0.74279 Å

         Item               Value     Threshold  Converged?
 Maximum Force            0.000000     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.164080D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.7428         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 
===Vibrational Modes===
[[file:JMX_H2.PNG]]

Only symmetric stretch is present in H<sub>2</sub> molecule in accordance with 3N - 5 rule for linear molecules. No net change of dipole moment occurs, and H<sub>2</sub> is not IR active.

==N<sub>2</sub> molecule==

<jmol><jmolApplet>
  <title>N2 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>JMX PHUNT N2 OPTF POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

Energy(RB3LYP): -109.524129 a.u., -287555.62 kJ/mol

RMS Gradient Norm: 0.00000060 a.u.

Imaginary Freq: 0

Dipole Moment: 0.0000 Debye

Point Group: D<sub>∞</sub>h

Bond Length: 1.10550 Å


'''Optimisation Table'''
<pre>
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-3.400929D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1055         -DE/DX =    0.0   
</pre>
=== Vibrational Modes ===
[[file:01180512_VibrationN2.PNG]]

Only symmetric stretch is present in N<sub>2</sub> molecule in accordance with 3N - 5 rule for linear molecules. No net change of dipole moment occurs, and N<sub>2</sub> is not IR active.

== Thermodynamics of Haber Process ==
E(NH3)= -148492.43 kJ/mol

2*E(NH3)= -296984.86 kJ/mol

E(N2)= -287555.62 kJ/mol

E(H2)= -3094.25 kJ/mol

3*E(H2)= -9282.75 kJ/mol

ΔE=2*E(NH3)-[E(N2)+3*E(H2)]= -146.49kJ/mol

The reaction is exothermic, implying that the products have a lower energy than the reactants. N<sub>2</sub> has the lowest energy, making it the most stable compound among the reactants and products. However, this calculated value is noticeably deviated from the literature value. <ref name="Enthalpy_change" />
<references>
<ref name="Enthalpy_change">Vanderzee, C.; King, D. The Enthalpies Of Solution And Formation Of Ammonia. The Journal of Chemical Thermodynamics 1972, 4, 675-683..</ref>
</references> of enthalpy change of formation for ammonia.

== CH<sub>3</sub>OH ==
<jmol><jmolApplet>
  <title>NH3 molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>JMX_METHANOL.LOG</uploadedFileContents>
</jmolApplet></jmol>

Calculation Type: FREQ

Calculation Method: RB3LYP

Basis Set: 6-31G(d,p)

Charge: 0

Spin: Singlet

Energy(RB3LYP): -115.7239644 a.u., -303833.29 kJ/mol

RMS Gradient Norm: 0.00000060 a.u.

Imaginary Freq: 0

Dipole Moment: 0.0000 Debye

Point Group: N.A.

Bond Length: O-H 0.96520 Å, C-H 1.1055 Å, C-O 1.41811 Å

       Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.000307     0.001800     YES
 RMS     Displacement     0.000147     0.001200     YES
 Predicted change in Energy=-1.416134D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.093          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.1006         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.1006         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.4181         -DE/DX =    0.0                 !
 ! R5    R(5,6)                  0.9652         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              107.8995         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              107.8995         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              106.9041         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.2583         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              112.8278         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              112.8278         -DE/DX =    0.0                 !
 ! A7    A(1,5,6)              107.7374         -DE/DX =    0.0                 !
 ! D1    D(2,1,5,6)            179.9999         -DE/DX =    0.0                 !
 ! D2    D(3,1,5,6)             61.5463         -DE/DX =    0.0                 !
 ! D3    D(4,1,5,6)            -61.5465         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Data from calculations are found [[Media:JMX_METHANOL.LOG|here]]

===Vibrational Modes===
[[file:JMX_methanol_vibration;.PNG|thumb|center|Precited Vibrational Modes of Methanol molecule.]]
[[file:JMX IR spectrum.PNG|thumb|center|Precited Vibrational Modes of Methanol molecule.|1000px]]

===Charge Distribution===
[[file:JMX_charge_metoh.PNG|thumb|center|LUMO of Methanol|800px]]
The oxygen atom is more electronegative than carbon and hydrogen, making carbon electron deficient, and hydrogen acidic. 

===Molecular Orbitals===
[[file:JMX_Lumo_metoh.PNG|thumb|center|LUMO of Methanol|800px]]

The LUMO of methanol is MO 10, and it is a sigma anti-bonding orbital predominantly between 3S orbital on Oxygen and 1S orbital on Hydrogen. As observed from the Molecular Orbital Coefficients(MO diagram too clustered), the orbital contribution from Hydrogen is greater than the orbital contribution from Oxygen. This implies that the electrophilic site lies on the Hydrogen since a base or a nucleophile will penetrate the LUMO sigma anti-bonding orbital to abstract a Hydrogen from methanol. This is expected since Oxygen is more electronegative than Hydrogen, making methanol slightly acidic.

[[file:JMX_Homo_metoh.PNG|thumb|center|HOMO of Methanol, π*|800px]]

The HOMO of methanol is MO 9, and it is an anti-bonding orbital predominantly between 2P<sub>z</sub> orbital carbon and 2P<sub>z</sub> orbital oxygen. As observed by using the Molecular Orbital Coefficients, the orbital contribution from Oxygen is greater than the orbital contribution from Carbon. This implies that the nucleophilic site lies on the oxygen, which is expected since oxygen is more electronegative than carbon. The p orbital of carbon is out of phase relative to the p orbital of oxygen.

[[file:4th_orbital_metoh.PNG.PNG|thumb|center| σ* of Methanol|800px]]

The S and P orbitals of Carbon overlap in phase with the 1s orbitals of Hydrogen, and the 2s orbitals of Oxygen overlap with the 1s orbitals of the alcoholic Hydrogen. However, The carbon orbitals and oxygen orbitals are out of phase. This is an anti-bonding orbital.

[[file:6th_orbital_metoh.PNG.PNG|thumb|center|π of Methanol|800px]]

The P<sub>z</sub> orbitals of Carbon side on overlap with P<sub>z</sub> orbitals of Oxygen, resulting in π bonding. The orbital coefficients of carbon are higher than the orbital coefficients of Oxygen 

[[file:nb_orbital_metoh.PNG.PNG|thumb|center|non bonding of Methanol|800px]]

Molecular Orbital Coefficients:
                           1         2         3         4         5
                           O         O         O         O         O
     Eigenvalues --   -19.14032 -10.22504  -1.01058  -0.67799  -0.50124
   1 1   C  1S          0.00001   0.99292  -0.07445  -0.18046   0.02598
   2        2S          0.00023   0.04881   0.14153   0.36653  -0.04959
   3        2PX        -0.00034  -0.00055  -0.10464   0.06398  -0.23158
   4        2PY         0.00011   0.00001   0.00426   0.01628   0.21365
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
   6        3S         -0.00156  -0.01345   0.04856   0.31820  -0.05786
   7        3PX         0.00079  -0.00047   0.00346   0.02931  -0.07910
   8        3PY        -0.00051  -0.00006  -0.00865  -0.00366   0.09334
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  10        4XX         0.00029  -0.00884   0.01887  -0.01412   0.02177
  11        4YY         0.00005  -0.00900  -0.01088  -0.00590  -0.00188
  12        4ZZ         0.00007  -0.00902  -0.01190  -0.00780  -0.01433
  13        4XY        -0.00005   0.00000  -0.00049  -0.00238  -0.00986
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S          0.00011  -0.00018   0.02690   0.14486   0.02753
  17        2S          0.00021   0.00262   0.00883   0.05104   0.01578
  18        3PX         0.00006   0.00007  -0.00286  -0.00360  -0.00412
  19        3PY         0.00003   0.00009  -0.00375  -0.01181   0.00185
  20        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  21 3   H  1S          0.00002  -0.00018   0.02575   0.13451  -0.11941
  22        2S         -0.00006   0.00256   0.00226   0.04373  -0.07691
  23        3PX         0.00003   0.00005  -0.00265  -0.00317  -0.00066
  24        3PY         0.00000  -0.00005   0.00233   0.00599   0.00006
  25        3PZ        -0.00005  -0.00009   0.00336   0.00986  -0.00584
  26 4   H  1S          0.00002  -0.00018   0.02575   0.13451  -0.11941
  27        2S         -0.00006   0.00256   0.00226   0.04373  -0.07691
  28        3PX         0.00003   0.00005  -0.00265  -0.00317  -0.00066
  29        3PY         0.00000  -0.00005   0.00233   0.00599   0.00006
  30        3PZ         0.00005   0.00009  -0.00336  -0.00986   0.00584
  31 5   O  1S          0.99282  -0.00010  -0.20340   0.06005  -0.03947
  32        2S          0.02609  -0.00012   0.44920  -0.13740   0.09216
  33        2PX         0.00042  -0.00011   0.06225   0.18356   0.28342
  34        2PY        -0.00104   0.00002  -0.09457   0.09398   0.31779
  35        2PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  36        3S          0.01108   0.00159   0.42661  -0.16859   0.14669
  37        3PX         0.00022   0.00004   0.03963   0.08296   0.12761
  38        3PY        -0.00004   0.00027  -0.03301   0.03731   0.16323
  39        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  40        4XX        -0.00796  -0.00076   0.00842   0.01661   0.01208
  41        4YY        -0.00772  -0.00017  -0.00030  -0.00708  -0.02116
  42        4ZZ        -0.00787   0.00002  -0.00997   0.00059   0.00150
  43        4XY         0.00010   0.00006  -0.00243  -0.00672   0.00010
  44        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  45        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  46 6   H  1S          0.00022   0.00011   0.14306  -0.12500  -0.21191
  47        2S         -0.00122   0.00047   0.01627  -0.04635  -0.13753
  48        3PX        -0.00015   0.00021   0.01119  -0.00215  -0.00194
  49        3PY        -0.00023   0.00006   0.02022  -0.01306  -0.01180
  50        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                           O         O         O         O         V
     Eigenvalues --    -0.43327  -0.41891  -0.32942  -0.26493   0.07706
   1 1   C  1S          0.00000  -0.00543   0.01363   0.00000   0.03387
   2        2S          0.00000   0.01119  -0.03358   0.00000  -0.03544
   3        2PX         0.00000  -0.27329   0.11695   0.00000  -0.19984
   4        2PY         0.00000  -0.30662  -0.26991   0.00000   0.05156
   5        2PZ         0.42016   0.00000   0.00000  -0.17875   0.00000
   6        3S          0.00000   0.02231  -0.03258   0.00000  -0.64335
   7        3PX         0.00000  -0.11211   0.03513   0.00000  -0.57069
   8        3PY         0.00000  -0.15400  -0.07932   0.00000   0.07905
   9        3PZ         0.17323   0.00000   0.00000  -0.02245   0.00000
  10        4XX         0.00000   0.01845  -0.00832   0.00000  -0.00787
  11        4YY         0.00000  -0.02006  -0.00488   0.00000   0.01773
  12        4ZZ         0.00000   0.00052   0.01518   0.00000   0.01069
  13        4XY         0.00000  -0.00836  -0.02462   0.00000  -0.00338
  14        4XZ         0.00249   0.00000   0.00000  -0.03162   0.00000
  15        4YZ        -0.01587   0.00000   0.00000   0.01328   0.00000
  16 2   H  1S          0.00000  -0.23670  -0.17712   0.00000   0.00750
  17        2S          0.00000  -0.18682  -0.18524   0.00000   0.31414
  18        3PX         0.00000   0.00113   0.00336   0.00000  -0.00732
  19        3PY         0.00000   0.00617   0.00333   0.00000   0.00477
  20        3PZ         0.00779   0.00000   0.00000  -0.00486   0.00000
  21 3   H  1S         -0.20307   0.03695   0.11390   0.14857   0.00824
  22        2S         -0.17208   0.02411   0.13837   0.19828   0.46972
  23        3PX         0.00461  -0.00480   0.00065   0.00034  -0.00597
  24        3PY        -0.00539  -0.00425  -0.00360   0.00311  -0.00351
  25        3PZ        -0.00227   0.00174   0.00533   0.00115  -0.00306
  26 4   H  1S          0.20307   0.03695   0.11390  -0.14857   0.00824
  27        2S          0.17208   0.02411   0.13837  -0.19829   0.46972
  28        3PX        -0.00461  -0.00480   0.00065  -0.00034  -0.00597
  29        3PY         0.00539  -0.00425  -0.00360  -0.00311  -0.00351
  30        3PZ        -0.00227  -0.00174  -0.00533   0.00115   0.00306
  31 5   O  1S          0.00000   0.03131  -0.06665   0.00000   0.09013
  32        2S          0.00000  -0.05803   0.12995   0.00000  -0.11259
  33        2PX         0.00000   0.34112  -0.19977   0.00000   0.01093
  34        2PY         0.00000  -0.12929   0.42082   0.00000   0.25062
  35        2PZ         0.25642   0.00000   0.00000   0.59487   0.00000
  36        3S          0.00000  -0.14065   0.32712   0.00000  -1.11893
  37        3PX         0.00000   0.19340  -0.14321   0.00000   0.00348
  38        3PY         0.00000  -0.08315   0.28144   0.00000   0.44926
  39        3PZ         0.16208   0.00000   0.00000   0.45629   0.00000
  40        4XX         0.00000   0.00966  -0.00899   0.00000   0.03673
  41        4YY         0.00000   0.00558  -0.03088   0.00000   0.02681
  42        4ZZ         0.00000   0.00106  -0.00012   0.00000   0.04788
  43        4XY         0.00000  -0.02405   0.00764   0.00000   0.00601
  44        4XZ         0.01420   0.00000   0.00000   0.00830   0.00000
  45        4YZ        -0.01107   0.00000   0.00000  -0.02046   0.00000
  46 6   H  1S          0.00000  -0.04499  -0.15221   0.00000   0.11132
  47        2S          0.00000  -0.04683  -0.12187   0.00000   1.21515
  48        3PX         0.00000   0.01073  -0.01014   0.00000  -0.00085
  49        3PY         0.00000  -0.00761   0.00212   0.00000  -0.00669
  50        3PZ         0.00855   0.00000   0.00000   0.01974   0.00000
                          11        12        13        14       
                           V         V         V         V       
     Eigenvalues --     0.13104   0.16702   0.17527   0.20619   
   1 1   C  1S         -0.15487  -0.01282   0.00000   0.05890  
   2        2S          0.21297   0.01079   0.00000  -0.08870   
   3        2PX         0.06530  -0.12508   0.00000   0.29847 
   4        2PY        -0.01197  -0.40470   0.00000  -0.12891  
   5        2PZ         0.00000   0.00000  -0.45775   0.00000   
   6        3S          2.39420   0.09431   0.00000  -0.69821 
   7        3PX         0.17130  -0.47543   0.00000   1.25510  
   8        3PY        -0.01026  -1.21554   0.00000  -0.58663  
   9        3PZ         0.00000   0.00000  -1.30257   0.00000   
  10        4XX        -0.01850  -0.01083   0.00000   0.02647  
  11        4YY        -0.00605   0.01975   0.00000  -0.00860 
  12        4ZZ        -0.01207  -0.00922   0.00000  -0.02545   
  13        4XY        -0.00168   0.01142   0.00000  -0.00791   
  14        4XZ         0.00000   0.00000   0.00201   0.00000
  15        4YZ         0.00000   0.00000  -0.01613   0.00000   
  16 2   H  1S         -0.02291   0.11371   0.00000  -0.01780   
  17        2S         -1.05297   1.74935   0.00000   0.48445  
  18        3PX        -0.00364  -0.00071   0.00000   0.00975  
  19        3PY        -0.00326   0.00510   0.00000  -0.00405   
  20        3PZ         0.00000   0.00000  -0.01324   0.00000   
  21 3   H  1S         -0.02672  -0.04197  -0.07143  -0.06163  
  22        2S         -1.08974  -0.71549  -1.50910  -0.43562  
  23        3PX        -0.00351  -0.00614  -0.00214   0.01361  
  24        3PY         0.00076  -0.00813   0.00809  -0.00276  
  25        3PZ         0.00424   0.00485  -0.00011   0.00768  
  26 4   H  1S         -0.02672  -0.04197   0.07143  -0.06163  
  27        2S         -1.08974  -0.71549   1.50911  -0.43562  
  28        3PX        -0.00351  -0.00614   0.00214   0.01361  
  29        3PY         0.00076  -0.00813  -0.00809  -0.00276  
  30        3PZ        -0.00424  -0.00485  -0.00011  -0.00768  
  31 5   O  1S          0.05177   0.00938   0.00000  -0.04560   
  32        2S         -0.04318  -0.01849   0.00000   0.06015  
  33        2PX        -0.08786  -0.14206   0.00000   0.37998  
  34        2PY         0.12857   0.03320   0.00000   0.14648   
  35        2PZ         0.00000   0.00000   0.10483   0.00000  
  36        3S         -0.71684  -0.13485   0.00000   0.62753   
  37        3PX        -0.20959  -0.23816   0.00000   0.83424   
  38        3PY         0.21491   0.11718   0.00000   0.28942  
  39        3PZ         0.00000   0.00000   0.23356   0.00000  
  40        4XX         0.03557  -0.00436   0.00000  -0.00182 
  41        4YY         0.02264   0.00249   0.00000  -0.02219  
  42        4ZZ         0.02819  -0.00080   0.00000  -0.02095  
  43        4XY         0.00646  -0.01091   0.00000  -0.01221  
  44        4XZ         0.00000   0.00000  -0.01083   0.00000   
  45        4YZ         0.00000   0.00000  -0.01209   0.00000  
  46 6   H  1S          0.05604  -0.04447   0.00000   0.06133  
  47        2S          0.51277  -0.28369   0.00000   0.88765  
  48        3PX        -0.00771   0.00635   0.00000   0.00765 
  49        3PY        -0.00467   0.00082   0.00000  -0.00126  
  50        3PZ         0.00000   0.00000   0.00708   0.00000