Molecular Integration via HTTP/HTML (Browser)

The issue in a nutshell:

Data and Information cycling

%nproc=2
%chk=cr1_exo.chk System Resources (e-grids)
%mem=170MB
#T RB3LYP/Gen NMR freq(readFC,ReadIsotopes) Semantics at http://www.gaussian.com/keyword.htm
#  SCRF=(CPCM,tsnum=70) Line must be no wider than  72 characters
   Blank line significant
Gaussian solv calculation of ts_Cr(CO3)-aryl-F, rotated Author provided metadata ?

    0    1 Charge and spin multiplicity integers must be consistent
Pd 0    0.925629   -1.213654    0.524475
P 0   -0.128357   -3.302795    0.121033 From Database: http://www.ccdc.cam.ac.uk/
F 0    0.375839    1.036240    0.729126 Legacy conversion: http://openbabel.sourceforge.net/
P 0    3.387665   -1.810425    0.928589 From Primary Publication: 
C 0   -0.503723    0.102524    0.302750 http://www.rsc.org/suppdata/P2/b1/b111369k/b111369k.html
H 0    0.349869   -4.163956   -0.894730 From Service: 
Cr 0   -2.025970    2.053940    0.210556 http://www2.ccc.uni-erlangen.de/software/corina/free_struct.html
Bq 0   0.000000    0.000000   0.0000000 Element "Bq" constrained to  "ring centroid"
   Blank line significant
Pd 0
  S   6   1.00
    207193.1000         0.1616600000E-02 Basis set service: http://www.emsl.pnl.gov:2080/forms/basisform.html 
    31063.77200         0.1238220000E-01
.....
****    **** significant
300.0 1.0 1.0 Thermochemical semantics/Units
54
31
20 Element isotopes valid?
12
1
24
   Blank line significant

 Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
 Raman scattering activities (A**4/AMU), Raman depolarization ratios,
 reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                     1                  2                3
                    ?A                 ?A               ?A
 Frequencies -- -1149.0474          49.3935          79.4317
 Red. masses --     2.7180           5.4633           3.6116
 Frc consts  --     2.1144           0.0079           0.0134
 IR Inten    --   647.3890           0.2671           0.2505
 Raman Activ --     0.0000           0.0000           0.0000
 Depolar     --     0.0000           0.0000           0.0000
 Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
 ....
 Zero-point correction=                           0.185607 (Hartree/Particle)
 Sum of electronic and thermal Free Energies=        -1619.135438
                      E (Thermal)             CV                S
                      KCAL/MOL        CAL/MOL-KELVIN    CAL/MOL-KELVIN
 TOTAL                  123.632             45.005            105.256
 ....
 SCF GIAO Magnetic shielding tensor (ppm):
 ....
   19  Bq   Isotropic =     8.5916   Anisotropy =    13.8693
   XX=    12.1585   YX=    -1.6697   ZX=     2.2302
   XY=    -1.0896   YY=    13.1891   ZY=     7.1432
   XZ=     2.3746   YZ=    10.8366   ZZ=     0.4273
   Eigenvalues:    -4.6431    12.5802    17.8378

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