   |
AMPAC 8 User Manual |
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AMPAC 8 User Manual |
The location of transition states and the calculation of their properties is the central question in studying reaction mechanisms using quantum mechanical procedures. When a reasonable guess at the location of a transition state is known, standard gradient minimizers (such as LTRD and TRUSTG) can be very effective at refining the geometry. Even when a reasonable guess is given, gradient minimizers may still fail. Also, gradient minimizers are not selective and may locate any nearby critical point including local minima or other nearby critical points (inflection points) without regard to their relationship to the reaction path. Reaction coordinate methods (IRC and PATH) can sometimes prove useful for finding transition states, however, these methods generate a series of relatively inexpensive intermediate optimizations and so can fail to locate a saddle point when a non-continuous reaction path is followed. Transition states corresponding to the crossing of electronic states (an avoided crossing) are often responsible for such discontinuities in the reaction path. The CHN methods were developed to overcome many of these difficulties.
CHN (and its predecessor CHAIN) was developed to locate the transition state(s) between a given pair of minima (respectively the reactants and the products of the chemical reaction under study). CHN does not require a guess at the transition state, so avoids the major limitation of local gradient minimizers. Non-local search strategies, such as simulated annealing (MANNEAL, GANNEAL and TSANNEAL), can also find transition states without requiring a guess for the transition state, however, it is impossible to focus the search on just the transition state(s) of interest.
CHN takes as input two or more geometries. Each of the geometries must have the same composition and atom ordering. The first geometry is taken as the reactant (starting point) and the last geometry is taken as the product (ending point). If more than 2 geometries are specified, then they are taken as intermediates on the path between the reactants and the products. (CHAIN is an exception to this rule and expects exactly 3 geometries, which are given in the order--approximate transition state, reactant, and then product.) If OPTIL is specified then the reactant geometry is optimized to a minimum by TRUSTE and if OPTIR is specified then the product geometry is optimized to a minimum. OPTILR or OPTIRL causes both geometries to be optimized.
The first stage of CHN is to generate a series of geometries that form a smooth continuous path between the reactants and products. If more than 2 geometries were supplied by the user, then the generated path will pass through those additional geometries. The generated geometries are approximately evenly spaced, like pearls on a chain (hence the name CHAIN/CHN). Energies and a tentative categorization (type of extrema) of each geometry in the chain is given in the output file. If CHECKCHN is used instead of CHN or FULLCHN, then the program halts at this point. (This can be useful for quickly trying out various options without having to do a full calculation.)
This initial chain (iteration 0) is represented as a series of geometries C(0)=(R,...,p(i),...,P) running from reactants, R, to products, P. Starting with C(n) (the chain at iteration n), the geometries are relaxed in directions perpendicular to the chain path giving rise to a new chain C(n+1) at iteration n+1. During each chain iteration, the geometries are relaxed in directions perpendicular to the chain path. The highest energy point along the path is relaxed by a dedicated trust region method. As the chain evolves, it must regularized so that the distance between successive nodes is neither too small or too large. So, if the distance between nodes becomes too large, a new geometry may be inserted and similarly if the distance between nodes becomes too small, a node may be removed. (The threshold for determining when two nodes are too far apart varies but is printed in the output file.) Next, a new highest energy point along the path is selected and is characterized by using HESSEI. If this geometry contains spurious negative eigenvalues, the geometry is displaced along the eigenvectors corresponding to the spurious eigenvalues. This chain iteration process is then repeated until the chain is converged. If FULLCHN is used, then refinement will take place over the entire chain to isolate all extrema along the path. This is more expensive than just CHN or CHAIN but is particularly useful for multi-step reaction mechanisms.
FORCE or LFORCE may be used along with CHAIN, CHN, or FULLCHN to properly characterize the resulting extrema and to compute their IR frequencies. If THERMO is specified (along with FORCE) then thermodynamic properties are also computed at each of the extrema. The output file (jobname.out) will contain the limitant (highest energy) transition state along CHN path. Both the archive file (jobname.arc) and the visualization file (jobname.vis) will contain all of the geometries along the path and are useful for visualizing the entire path.
This section contains an alphabetical list of all keywords used with the CHN and CHAIN methods.
| CHAIN | Find transition state using CHAIN method. |
| CHECKCHN | Build trial path for CHN only. |
| CHN | Locate limitant transition state along CHN path. |
| DISSOC | Define the dissociation threshold for CHN methods. |
| FULLCHN | Locate transition state(s) and intermediate point(s) along CHN path. |
| OPTIL | Optimize left (reactant) starting geometry. |
| OPTILR | Optimize both the left (reactant) and right (product) starting geometries. |
| OPTIR | Optimize right (product) starting geometry. |
| OPTIRL | Optimize both the right (product) and left (reactant) starting geometries. |
am1 rhf singlet t=auto chn optil optir gradTriple Wammy (C3H3N3 -> 3HCN) ----- N 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.364010 1 0.000000 0 0.000000 0 1 0 0 N 1.364100 1 125.728210 1 0.000000 0 2 1 0 C 1.364010 1 114.272230 1 -0.002010 1 3 2 1 N 1.364100 1 125.726430 1 0.001780 1 4 3 2 C 1.364100 1 114.272450 1 0.000900 1 1 2 3 H 1.110030 1 117.137080 1 -179.999710 1 2 1 6 H 1.110020 1 117.138900 1 -179.998010 1 4 3 2 H 1.110020 1 117.135970 1 -179.999330 1 6 1 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 N 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 3.222417 1 0.000000 0 0.000000 0 1 0 0 N 1.364100 1 129.119935 1 0.000000 0 2 1 0 C 3.060000 1 112.599744 1 -0.001838 1 3 2 1 N 1.364100 1 127.398916 1 0.001626 1 4 3 2 C 1.364100 1 110.880725 1 0.000883 1 1 2 3 H 1.110030 1 113.745355 1 -179.999715 1 2 1 6 H 1.110020 1 115.466414 1 -179.998029 1 4 3 2 H 1.110020 1 117.135970 1 -179.999277 1 6 1 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
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Keyword CHN specifies a CHN calculation is to be performed. OPTIL specifies that the left most geometry (reactant geometry) is to be optimized prior to building the chain. OPTIR specifies that the right most geometry (product geometry) is to be optimized prior to building the chain. (OPTILR can be used in place of OPTIL and OPTIR.) |
|
|
The geometry specification of the reactant (left minimum) is provided. |
|
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The geometry specification of the product (right minimum) is provided. |
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 58.007913 kcal
= 242.763115 kJ
ELECTRONIC ENERGY = -3510.271743 eV
CORE-CORE REPULSION = 2465.218144 eV
TOTAL ENERGY = -1045.053599 eV
GRADIENT NORM = 0.078721
RMS GRADIENT NORM = 0.017178
UNSTABLE MODE(S) = 0 ( ESTIMATE )
FOR REACTION COORDINATE = 0.000000 angstroms or radians
DIPOLE = 0.000052 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 11.32 eV
MOLECULAR POINT GROUP = D3H 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.25 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1905
C 1.364010 1 0.000000 0 0.000000 0 1 0 0 -0.0094
N 1.364100 1 125.728210 1 0.000000 0 2 1 0 -0.1905
C 1.364010 1 114.272230 1 -0.002010 1 3 2 1 -0.0094
N 1.364100 1 125.726430 1 0.001780 1 4 3 2 -0.1905
C 1.364100 1 114.272450 1 0.000900 1 1 2 3 -0.0094
H 1.110030 1 117.137080 1 -179.999710 1 2 1 6 0.1999
H 1.110020 1 117.138900 1 -179.998010 1 4 3 2 0.1999
H 1.110020 1 117.135970 1 -179.999330 1 6 1 2 0.1999
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 94.425983 kcal
= 395.172738 kJ
ELECTRONIC ENERGY = -3468.476749 eV
CORE-CORE REPULSION = 2425.002355 eV
TOTAL ENERGY = -1043.474393 eV
GRADIENT NORM = 140.780462
RMS GRADIENT NORM = 30.720815
FOR REACTION COORDINATE = 0.592266 angstroms or radians
DIPOLE = 0.287746 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 10.83 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.27 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1780
C 1.592806 1 0.000000 0 0.000000 0 1 0 0 -0.0353
N 1.269126 1 124.934308 1 0.000000 0 2 1 0 -0.1901
C 1.554897 1 114.565384 1 -0.001481 1 3 2 1 0.0026
N 1.270917 1 122.673341 1 0.001664 1 4 3 2 -0.1991
C 1.292221 1 112.119871 1 0.000297 1 1 2 3 -0.0312
H 1.096199 1 99.034619 1 -180.000106 1 2 1 6 0.2112
H 1.094510 1 102.025095 1 -179.998304 1 4 3 2 0.2157
H 1.113434 1 131.721712 1 -180.001975 1 6 1 2 0.2042
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 137.633081 kcal
= 575.994444 kJ
ELECTRONIC ENERGY = -3432.723084 eV
CORE-CORE REPULSION = 2391.122291 eV
TOTAL ENERGY = -1041.600793 eV
GRADIENT NORM = 124.161636
RMS GRADIENT NORM = 27.094290
FOR REACTION COORDINATE = 1.104836 angstroms or radians
DIPOLE = 1.302235 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 9.63 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.29 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.2487
C 1.932867 1 0.000000 0 0.000000 0 1 0 0 -0.0046
N 1.223045 1 114.181364 1 0.000000 0 2 1 0 -0.2012
C 1.550551 1 122.206152 1 -0.004173 1 3 2 1 0.0184
N 1.254330 1 125.233717 1 -0.005161 1 4 3 2 -0.1442
C 1.252310 1 108.483031 1 -0.010914 1 1 2 3 -0.0763
H 1.079240 1 87.676830 1 -179.997514 1 2 1 6 0.2646
H 1.098666 1 97.778625 1 -179.999483 1 4 3 2 0.2207
H 1.122829 1 120.426526 1 -179.998180 1 6 1 2 0.1714
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 153.040479 kcal
= 640.474406 kJ
ELECTRONIC ENERGY = -3395.306503 eV
CORE-CORE REPULSION = 2354.373825 eV
TOTAL ENERGY = -1040.932678 eV
GRADIENT NORM = 46.622150
RMS GRADIENT NORM = 10.173787
FOR REACTION COORDINATE = 1.606751 angstroms or radians
DIPOLE = 3.192016 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 8.56 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.30 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.3399
C 2.258570 1 0.000000 0 0.000000 0 1 0 0 0.0736
N 1.205278 1 103.917180 1 0.000000 0 2 1 0 -0.1637
C 1.461607 1 131.629234 1 0.376611 1 3 2 1 0.0189
N 1.266611 1 125.719640 1 0.139411 1 4 3 2 -0.1603
C 1.251752 1 108.444068 1 0.251908 1 1 2 3 -0.0886
H 1.075748 1 89.008847 1 -180.018826 1 2 1 6 0.2949
H 1.107517 1 108.068107 1 -179.978479 1 4 3 2 0.2055
H 1.110901 1 132.600853 1 -179.971248 1 6 1 2 0.1597
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 163.801607 kcal
= 685.509724 kJ
ELECTRONIC ENERGY = -3321.113770 eV
CORE-CORE REPULSION = 2280.647730 eV
TOTAL ENERGY = -1040.466041 eV
GRADIENT NORM = 0.283904
RMS GRADIENT NORM = 0.061953
UNSTABLE MODE(S) = 1 ( ACCURATE )
FOR REACTION COORDINATE = 2.090535 angstroms or radians
DIPOLE = 3.303301 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 8.76 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.31 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.3431
C 2.555753 1 0.000000 0 0.000000 0 1 0 0 0.0219
N 1.171087 1 98.113152 1 0.000000 0 2 1 0 -0.1332
C 1.660472 1 137.162259 1 0.010053 1 3 2 1 0.0155
N 1.210657 1 121.258250 1 -0.009880 1 4 3 2 -0.1840
C 1.203542 1 111.101261 1 -0.005906 1 1 2 3 -0.0524
H 1.075210 1 83.476247 1 -180.005223 1 2 1 6 0.2813
H 1.095035 1 97.686595 1 -180.009851 1 4 3 2 0.2180
H 1.096217 1 142.385095 1 -179.997545 1 6 1 2 0.1760
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 133.715080 kcal
= 559.597609 kJ
ELECTRONIC ENERGY = -3186.000732 eV
CORE-CORE REPULSION = 2144.230042 eV
TOTAL ENERGY = -1041.770690 eV
GRADIENT NORM = 227.278217
RMS GRADIENT NORM = 49.596173
FOR REACTION COORDINATE = 2.717949 angstroms or radians
DIPOLE = 0.504861 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 11.64 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.32 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1365
C 2.424014 1 0.000000 0 0.000000 0 1 0 0 -0.1091
N 1.157875 1 109.428686 1 0.000000 0 2 1 0 -0.1230
C 2.121844 1 134.576580 1 -0.031376 1 3 2 1 -0.0970
N 1.146499 1 114.484811 1 -0.005829 1 4 3 2 -0.1502
C 1.112169 1 123.575981 1 -0.006072 1 1 2 3 -0.0946
H 1.071043 1 83.290633 1 -179.997743 1 2 1 6 0.2478
H 1.077335 1 89.740781 1 -179.999500 1 4 3 2 0.2323
H 1.066020 1 151.952422 1 -180.001503 1 6 1 2 0.2302
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 145.723383 kcal
= 609.852358 kJ
ELECTRONIC ENERGY = -3207.122661 eV
CORE-CORE REPULSION = 2165.872690 eV
TOTAL ENERGY = -1041.249971 eV
GRADIENT NORM = 97.631215
RMS GRADIENT NORM = 21.304878
FOR REACTION COORDINATE = 3.243888 angstroms or radians
DIPOLE = 1.088643 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 10.80 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.33 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1280
C 2.025270 1 0.000000 0 0.000000 0 1 0 0 -0.0761
N 1.180956 1 117.060176 1 0.000000 0 2 1 0 -0.1732
C 2.164925 1 126.882610 1 -0.025568 1 3 2 1 -0.0950
N 1.169402 1 112.150821 1 -0.002728 1 4 3 2 -0.1597
C 1.172216 1 135.329276 1 0.002104 1 1 2 3 -0.0839
H 1.080328 1 93.313606 1 -179.999060 1 2 1 6 0.2315
H 1.076811 1 91.052654 1 -180.000926 1 4 3 2 0.2372
H 1.080289 1 151.211257 1 -179.997268 1 6 1 2 0.2472
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 150.743852 kcal
= 630.863022 kJ
ELECTRONIC ENERGY = -3092.469707 eV
CORE-CORE REPULSION = 2051.437440 eV
TOTAL ENERGY = -1041.032267 eV
GRADIENT NORM = 374.237146
RMS GRADIENT NORM = 81.665241
FOR REACTION COORDINATE = 3.894439 angstroms or radians
DIPOLE = 0.281606 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 11.52 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.34 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1252
C 2.413122 1 0.000000 0 0.000000 0 1 0 0 -0.1331
N 1.241032 1 122.200646 1 0.000000 0 2 1 0 -0.1255
C 2.354850 1 122.757336 1 -0.001749 1 3 2 1 -0.1272
N 1.240975 1 117.618013 1 0.001742 1 4 3 2 -0.1338
C 1.241081 1 111.790729 1 0.000594 1 1 2 3 -0.1337
H 1.085953 1 84.273684 1 -179.999611 1 2 1 6 0.2604
H 1.085751 1 87.458811 1 -179.998172 1 4 3 2 0.2564
H 1.086190 1 154.427982 1 -179.999268 1 6 1 2 0.2617
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 103.708990 kcal
= 434.022124 kJ
ELECTRONIC ENERGY = -3010.683065 eV
CORE-CORE REPULSION = 1967.611213 eV
TOTAL ENERGY = -1043.071852 eV
GRADIENT NORM = 213.584881
RMS GRADIENT NORM = 46.608042
FOR REACTION COORDINATE = 4.510298 angstroms or radians
DIPOLE = 0.378436 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 12.57 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.35 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1080
C 2.765675 1 0.000000 0 0.000000 0 1 0 0 -0.1508
N 1.201069 1 115.767524 1 0.000000 0 2 1 0 -0.1068
C 2.688431 1 129.344630 1 -0.001701 1 3 2 1 -0.1442
N 1.200981 1 111.644417 1 0.001712 1 4 3 2 -0.1117
C 1.201108 1 115.995672 1 0.000482 1 1 2 3 -0.1511
H 1.078869 1 75.967641 1 -179.999652 1 2 1 6 0.2579
H 1.078642 1 79.873121 1 -179.998255 1 4 3 2 0.2553
H 1.079304 1 168.243842 1 -179.999291 1 6 1 2 0.2595
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C3H3N3
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 89.265898 kcal
= 373.577782 kJ
ELECTRONIC ENERGY = -2941.573071 eV
CORE-CORE REPULSION = 1897.874919 eV
TOTAL ENERGY = -1043.698151 eV
GRADIENT NORM = 0.456777
RMS GRADIENT NORM = 0.099677
UNSTABLE MODE(S) = 0 ( ESTIMATE )
FOR REACTION COORDINATE = 5.107016 angstroms or radians 
DIPOLE = 0.457058 debyes
NO. OF FILLED LEVELS = 15 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 13.40 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 81.077
COMPUTATION TIME = 2.36 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
N 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0957
C 3.116091 1 0.000000 0 0.000000 0 1 0 0 -0.1568
N 1.160312 1 113.277353 1 0.000000 0 2 1 0 -0.0952
C 3.019537 1 133.112730 1 -0.001623 1 3 2 1 -0.1518
N 1.160201 1 108.123913 1 0.001695 1 4 3 2 -0.0983
C 1.160360 1 116.426477 1 0.000377 1 1 2 3 -0.1581
H 1.071079 1 65.675281 1 -179.999637 1 2 1 6 0.2520
H 1.070797 1 70.556676 1 -179.998317 1 4 3 2 0.2501
H 1.071625 1 181.020811 1 -179.999282 1 6 1 2 0.2538
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-36-51-0000000481-hpux
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 8.13
* Presented by:
*
* Semichem, Inc.
* PO Box 1649
* Shawnee KS 66222
* (913)268-3271
* (913)268-3445 (fax)
*
* CHN - LOCATE LIMITANT TRANSITION STATE BY "CHN"
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 N
2 C 1.36401 * 1
3 N 1.36410 * 125.72821 * 2 1
4 C 1.36401 * 114.27223 * -0.00201 * 3 2 1
5 N 1.36410 * 125.72643 * 0.00178 * 4 3 2
6 C 1.36410 * 114.27245 * 0.00090 * 1 2 3
7 H 1.11003 * 117.13708 * -179.99971 * 2 1 6
8 H 1.11002 * 117.13890 * -179.99801 * 4 3 2
9 H 1.11002 * 117.13597 * -179.99933 * 6 1 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
D3H 0.10000000
SINGLET STATE CALCULATION
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
N (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 7 0.0000 0.0000 0.0000
2 6 1.3640 0.0000 0.0000
3 7 2.1606 1.1074 0.0000
4 6 1.4786 2.2886 -0.0000
5 7 0.1213 2.4248 -0.0001
6 6 -0.5607 1.2435 -0.0000
7 1 1.8703 -0.9878 0.0000
8 1 2.0809 3.2210 -0.0001
9 1 -1.6694 1.2990 -0.0000
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014508
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00003322 0.00005735 0.00003679
TRANSITION STATE BY "CHN" STARTED WITH 2 NODES IN 21 VARIABLES.
VERSION 1.3 (DECEMBER 2002) ALLOCATES 250 NODES
CYCLE LIMIT= 41 TOLERANCE ON RMS GRADIENT= 0.10000
TIME ALLOWED= 1.00 HOURS.
"OPTIR" REQUEST: OPTIMIZE RIGHT ENDING NODE...
ENERGY: 89.27 RMS-G: 0.100
MAXIMUM LENGTH OF A LINK: 1.026 angstroms OR radians.
STATIONARY POINTS UNLIKELY SEPARATED IF LESS THAN 0.466 FROM EACH OTHER.
END OF THE "CHN" PROCEDURE.
-------------------------------
ENERGY PROFILE OF THE REACTION PATH, REFERENCED TO 58.008 kcal/mol.
GLOSSARY
EUCLIDEAN DISTANCE BETWEEN CONSECUTIVE NODES: "STRAIGHT".
TYPE OF STATIONARY POINT COLLECTED:
"RE"... REACTANTS (OR "L" IF NON STATIONARY LEFT END-POINT)
" I"... STABLE INTERMEDIATE
"TS"... TRANSITION STATE
" X"... STATIONARY POINT OF UNKNOWN INDEX
" i"... STATIONARY POINT OF INDEX i (OR "HU" IF GREATER THAN 20)
"PO"... PRODUCTS (OR "R" IF NON STATIONARY RIGHT END-POINT)
NODE: 1 2 3 4 5 6 7 8
TYPE: RE . . . * . . . * . . . * . . .TS . . .I? . . . * . . .TS?. . .
ENERGY 0.00 36.42 79.63 95.03 105.79 75.71 87.72 92.74
RMS-G: 1.7D-02 3.1D+01 2.7D+01 1.0D+01 6.2D-02 5.0D+01 2.1D+01 8.2D+01
STRAIGHT: 0.59 0.51 0.50 0.48 0.63 0.53 0.65 0.62
NODE: 9 10
TYPE: * . . .PO
ENERGY 45.70 31.26
RMS-G: 4.7D+01 1.0D-01
STRAIGHT: 0.60
"CHN" CONVERGED AT CYCLE 3 AFTER 416 CALCULATIONS OF THE ENERGY.
AM1 RHF SINGLET T=AUTO CHN OPTIL OPTIR GRAD
Triple Wammy (C3H3N3 -> 3HCN)
-----
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 163.801607 kcal
= 685.509724 kJ
ELECTRONIC ENERGY = -3321.113770 eV
CORE-CORE REPULSION = 2280.647730 eV
TOTAL ENERGY = -1040.466041 eV
GRADIENT NORM = 0.283904
RMS GRADIENT NORM = 0.061953
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONISATION POTENTIAL = 8.764134 eV
MOLECULAR POINT GROUP = CS 0.100000
NO. OF FILLED LEVELS = 15 (OCC = 2)
MOLECULAR WEIGHT = 81.077
SCF CALCULATIONS = 427
COMPUTATION TIME = 2.37 seconds
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 2 C BOND 2.555753 0.090866 kcal/angstrom
2 3 N BOND 1.171087 -0.083500 kcal/angstrom
3 3 N ANGLE 98.113152 -0.045516 kcal/radian
4 4 C BOND 1.660472 -0.018888 kcal/angstrom
5 4 C ANGLE 137.162259 -0.065848 kcal/radian
6 4 C DIHEDRAL 0.010053 0.001078 kcal/radian
7 5 N BOND 1.210657 0.033004 kcal/angstrom
8 5 N ANGLE 121.258250 -0.050778 kcal/radian
9 5 N DIHEDRAL -0.009880 0.000006 kcal/radian
10 6 C BOND 1.203542 0.215213 kcal/angstrom
11 6 C ANGLE 111.101261 -0.028437 kcal/radian
12 6 C DIHEDRAL -0.005906 0.000111 kcal/radian
13 7 H BOND 1.075210 0.003946 kcal/angstrom
14 7 H ANGLE 83.476247 -0.004135 kcal/radian
15 7 H DIHEDRAL -180.005223 -0.000039 kcal/radian
16 8 H BOND 1.095035 -0.004471 kcal/angstrom
17 8 H ANGLE 97.686595 -0.011851 kcal/radian
18 8 H DIHEDRAL -180.009851 -0.000327 kcal/radian
19 9 H BOND 1.096217 0.037050 kcal/angstrom
20 9 H ANGLE 142.385095 -0.079042 kcal/radian
21 9 H DIHEDRAL -179.997545 0.000583 kcal/radian
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 N
2 C 2.55575 * 1
3 N 1.17109 * 98.11315 * 2 1
4 C 1.66047 * 137.16226 * 0.01005 * 3 2 1
5 N 1.21066 * 121.25825 * -0.00988 * 4 3 2
6 C 1.20354 * 111.10126 * -0.00591 * 1 2 3
7 H 1.07521 * 83.47625 * -180.00522 * 2 1 6
8 H 1.09504 * 97.68660 * -180.00985 * 4 3 2
9 H 1.09622 * 142.38509 * -179.99755 * 6 1 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
CS 0.10000000
RHF EIGENVALUES
-38.39892 -35.99394 -33.83250 -24.39980 -22.11343 -19.55504 -17.21704 -15.04310
-14.94083 -14.27643 -13.24860 -13.16865 -11.43207 -11.34296 -8.76413 -0.49127
0.49939 1.59982 1.82354 2.55193 3.05520 3.08415 4.37631 4.93977
5.82564 6.55548 7.74393
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 N -0.3431 5.3431
2 C 0.0219 3.9781
3 N -0.1332 5.1332
4 C 0.0155 3.9845
5 N -0.1840 5.1840
6 C -0.0524 4.0524
7 H 0.2813 0.7187
8 H 0.2180 0.7820
9 H 0.1760 0.8240
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 3.105 0.401 0.000 3.131
HYBRID 0.163 0.082 0.000 0.182
SUM 3.268 0.483 0.000 3.303
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 N 0.0000 0.0000 0.0000
2 C 2.5558 0.0000 0.0000
3 N 2.7210 1.1594 0.0000
4 C 1.7752 2.5241 0.0002
5 N 0.5667 2.4509 0.0002
6 C -0.4333 1.1228 0.0001
7 H 2.4336 -1.0682 -0.0000
8 H 2.5837 3.2626 0.0003
9 H -1.3701 1.6921 0.0002
ATOMIC ORBITAL ELECTRON POPULATIONS
1.83569 1.40083 1.09791 1.00869 1.33239 0.82568 0.96217 0.85790
1.72637 1.17550 1.09063 1.14070 1.30949 0.89855 0.83808 0.93835
1.76693 1.07249 1.27898 1.06561 1.29730 0.90882 0.85755 0.98875
0.71865 0.78195 0.82405
FULL COMPUTATION TIME : 2.37 SECONDS
Process Info: 2.5u 0.3s 0:03 94%
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Information on the criteria that chain will use is listed in this section of the output. |
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Optimization of left and/or right end points is handled here. OPTILR requests that both endpoints are to be optimized, however, only the right geometry is optimized because the left geometry is already a minima. |
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A summary of the entire chain is presented here in the output file. Each node on the chain is characterized by its heat of formation (relative to the left end point), the RMS gradient, and a characterization of the type of geometry. This is useful for getting a quick overview of the entire chain. |
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The heat of formation and other properties of the transition state. |
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| Keywords |  |
Eigenvector Following |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||