   |
AMPAC 8 User Manual |
| |
AMPAC 8 User Manual |
The theory and rationale behind the Intrinsic Reaction Coordinate is discussed in detail in “Intrinsic Reaction Coordinate (IRC)”. It performs the same general function as PATH, but works in Cartesian coordinates and will compute the properties of points along the reaction pathway. We have chosen the 1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole) as our example.
am1 rhf singlet irc=0.2 t=auto t.v.=1 gradients hmin=0.00001 thermo(298,298,0) 
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.946000 1 0.000000 0 0.000000 0 1 0 0
C 1.229370 1 107.339845 1 0.000000 0 2 1 0
O 2.313129 1 99.348163 1 0.037655 1 3 2 1
N 1.254146 1 107.666344 1 -0.052741 1 1 2 3
H 1.076346 1 111.810298 1 179.948398 1 1 2 3
H 1.071090 1 97.176105 1 179.963434 1 2 1 5
H 1.064463 1 178.189636 1 1.192753 1 3 2 1
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
|
The keyword IRC=0.2 means that properties along the intrinsic reaction coordinate every 0.2 Angstroms. T.V.=1 computes the normal modes at the transition state and then follows the 1st transition vector in both directions. THERMO means that thermodynamic properties will computed at each point along the intrinsic reaction coordinate. THERMO(298,298,0) computes the thermodynamic properties only at 298 K. |
Timestamp: 2004-02-12-14-41-35-0000004462-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: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 93.828270 kcal
= 392.671311 kJ
ELECTRONIC ENERGY = -2503.541535 eV
CORE-CORE REPULSION = 1555.974613 eV
TOTAL ENERGY = -947.566923 eV
GRADIENT NORM = 0.488764
RMS GRADIENT NORM = 0.099768
UNSTABLE MODE(S) = 0 ( ACCURATE )
FOR REACTION COORDINATE = -2.476044 angstroms or radians
DIPOLE = 3.276647 debyes
NO. OF FILLED LEVELS = 13 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 10.64 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 69.063
COMPUTATION TIME = 7.26 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C -2.051404 1 -0.711032 1 -0.000160 1 0 0 0 -0.3020
C 2.716751 1 -1.078057 1 -0.001024 1 0 0 0 -0.2380
C 2.039294 1 -0.092659 1 -0.000399 1 0 0 0 -0.2131
O -0.881457 1 1.325690 1 0.000773 1 0 0 0 -0.3311
N -1.468967 1 0.300854 1 0.000304 1 0 0 0 0.3247
H -2.573287 1 -1.634824 1 -0.000584 1 0 0 0 0.3100
H 3.321542 1 -1.948744 1 -0.001577 1 0 0 0 0.2148
H 1.431587 1 0.781586 1 0.000157 1 0 0 0 0.2348
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-41-35-0000004462-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: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 117.140743 kcal 
= 490.234011 kJ
ELECTRONIC ENERGY = -2752.544918 eV
CORE-CORE REPULSION = 1805.988900 eV
TOTAL ENERGY = -946.556018 eV
GRADIENT NORM = 1.701251
RMS GRADIENT NORM = 0.347266
FOR REACTION COORDINATE = -0.004000 angstroms or radians
DIPOLE = 3.076758 debyes
NO. OF FILLED LEVELS = 13 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 9.75 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 69.063
COMPUTATION TIME = 7.34 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C -0.785139 1 -0.961114 1 -0.000471 1 0 0 0 -0.2058
C 1.165604 1 -0.961065 1 -0.000744 1 0 0 0 -0.2421
C 1.530498 1 0.212305 1 -0.000163 1 0 0 0 -0.0894
O -0.537553 1 1.251743 1 0.000685 1 0 0 0 -0.3246
N -1.162925 1 0.233942 1 0.000225 1 0 0 0 0.1841
H -1.183627 1 -1.960767 1 -0.000953 1 0 0 0 0.2139
H 1.295783 1 -2.024038 1 -0.001335 1 0 0 0 0.2240
H 1.813645 1 1.238336 1 0.000350 1 0 0 0 0.2397
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-41-35-0000004462-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: C3H3N1O1
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = 42.928400 kcal 
= 179.655355 kJ
ELECTRONIC ENERGY = -2882.570797 eV
CORE-CORE REPULSION = 1932.796690 eV
TOTAL ENERGY = -949.774107 eV
GRADIENT NORM = 0.415454
RMS GRADIENT NORM = 0.084804
UNSTABLE MODE(S) = 0 ( ACCURATE )
FOR REACTION COORDINATE = 0.916791 angstroms or radians
DIPOLE = 2.687875 debyes
NO. OF FILLED LEVELS = 13 (OCC = 2)
KOOPMAN IONISATION POTENTIAL = 10.47 eV
MOLECULAR POINT GROUP = CS 0.100000
MOLECULAR WEIGHT = 69.063
COMPUTATION TIME = 7.37 seconds
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
C -0.597987 1 -1.025008 1 -0.000532 1 0 0 0 -0.1647
C 0.859722 1 -0.910669 1 -0.000674 1 0 0 0 -0.2328
C 1.087471 1 0.448963 1 0.000026 1 0 0 0 -0.0819
O -0.164744 1 1.098640 1 0.000551 1 0 0 0 -0.0659
N -1.135976 1 0.204310 1 0.000205 1 0 0 0 -0.0213
H -1.187769 1 -1.942485 1 -0.000943 1 0 0 0 0.1899
H 1.568288 1 -1.730956 1 -0.001215 1 0 0 0 0.1759
H 1.947203 1 1.109746 1 0.000262 1 0 0 0 0.2009
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-41-35-0000004462-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)
*
* IRC - FOLLOW IRC, COMPUTING TRANSVERSE HESSIAN
* T.V. - TRANSITION VECTOR TO BE PROVIDED FOR PATH
* THERMO - THERMODYNAMIC QUANTITIES TO BE CALCULATED
* 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 IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
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 C
2 C 1.94600 * 1
3 C 1.22937 * 107.33984 * 2 1
4 O 2.31313 * 99.34816 * 0.03766 * 3 2 1
5 N 1.25415 * 107.66634 * -0.05274 * 1 2 3
6 H 1.07635 * 111.81030 * 179.94840 * 1 2 3
7 H 1.07109 * 97.17611 * 179.96343 * 2 1 5
8 H 1.06446 * 178.18964 * 1.19275 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
CS 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)
O (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.9460 0.0000 0.0000
3 6 2.3124 1.1735 0.0000
4 8 0.2457 2.2124 0.0015
5 7 -0.3806 1.1950 0.0011
6 1 -0.3999 -0.9993 -0.0009
7 1 2.0798 -1.0627 -0.0003
8 1 2.5974 2.1991 0.0007
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014508
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00000500 0.00000000 0.00000000
===========================================================================
OPTION "T.V.= 1" IS ON...
NOW TO LOCATE A STATIONARY POINT BY "LTRD"
===========================================================================
GRADIENT MINIMIZATION BY QUADRATIC & RELAXATION METHOD
24 OPTIMIZED VARIABLES, GRADIENT (COMPONENT) < 1.0D-01 CYCLES < 10
CYCLE 2 ENERGY 1.17143813D+02 RMS-G 8.36D-05 MAX-G 2.60D-04 INDEX: 1
FIRST EIGENVALUES : -4.57D+02 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 9.86D+00 3.28D+01 4.91D+01 9.42D+01 1.06D+02 1.28D+02 1.59D+02
2.82D+02 3.35D+02 3.36D+02 5.47D+02 7.94D+02 1.17D+03 1.80D+03 3.61D+03
5.12D+03 5.32D+03
ROUND-OFF STD DEV.: 3.54D-02 0.00D+00 0.00D+00 0.00D+00 0.00D+00 0.00D+00
0.00D+00 4.93D-03 1.64D-02 2.45D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02
3.54D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02 3.54D-02 5.70D-02
6.28D-02 6.22D-02
COORD -7.8285D-01 -9.6107D-01 -4.7141D-04 1.1632D+00 -9.6092D-01 -7.4366D-04
1.5297D+00 2.1259D-01 -1.6283D-04 -5.3679D-01 1.2513D+00 6.8486D-04
-1.1632D+00 2.3395D-01 2.2497D-04 -1.1828D+00 -1.9603D+00 -9.5323D-04
1.2971D+00 -2.0236D+00 -1.3347D-03 1.8145D+00 1.2382D+00 3.4968D-04
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 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 3 2 1
TIME CONSUMPTION IN "LTRD": 0.20 SECONDS
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 117.143813 kcal
= 490.246857 kJ
ELECTRONIC ENERGY = -2752.950615 eV
CORE-CORE REPULSION = 1806.394729 eV
TOTAL ENERGY = -946.555885 eV
GRADIENT NORM = 0.000410
RMS GRADIENT NORM = 0.000084
UNSTABLE MODE(S) = 1 ( ACCURATE )
IONISATION POTENTIAL = 9.738486 eV
MOLECULAR POINT GROUP = CS 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
MOLECULAR WEIGHT = 69.063
SCF CALCULATIONS = 73
COMPUTATION TIME = 0.20 seconds
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -0.782850 0.000031 kcal/angstrom
2 1 C CARTESIAN y -0.961074 -0.000065 kcal/angstrom
3 1 C CARTESIAN z -0.000471 0.000003 kcal/angstrom
4 2 C CARTESIAN x 1.163231 -0.000077 kcal/angstrom
5 2 C CARTESIAN y -0.960919 -0.000210 kcal/angstrom
6 2 C CARTESIAN z -0.000744 -0.000017 kcal/angstrom
7 3 C CARTESIAN x 1.529695 0.000065 kcal/angstrom
8 3 C CARTESIAN y 0.212591 0.000260 kcal/angstrom
9 3 C CARTESIAN z -0.000163 0.000017 kcal/angstrom
10 4 O CARTESIAN x -0.536790 -0.000012 kcal/angstrom
11 4 O CARTESIAN y 1.251337 -0.000051 kcal/angstrom
12 4 O CARTESIAN z 0.000685 -0.000011 kcal/angstrom
13 5 N CARTESIAN x -1.163249 -0.000002 kcal/angstrom
14 5 N CARTESIAN y 0.233949 0.000173 kcal/angstrom
15 5 N CARTESIAN z 0.000225 0.000008 kcal/angstrom
16 6 H CARTESIAN x -1.182842 -0.000017 kcal/angstrom
17 6 H CARTESIAN y -1.960286 -0.000076 kcal/angstrom
18 6 H CARTESIAN z -0.000953 -0.000000 kcal/angstrom
19 7 H CARTESIAN x 1.297109 0.000003 kcal/angstrom
20 7 H CARTESIAN y -2.023643 -0.000039 kcal/angstrom
21 7 H CARTESIAN z -0.001335 0.000001 kcal/angstrom
22 8 H CARTESIAN x 1.814505 0.000009 kcal/angstrom
23 8 H CARTESIAN y 1.238182 0.000008 kcal/angstrom
24 8 H CARTESIAN z 0.000350 -0.000001 kcal/angstrom
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 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
CS 0.10000000
RHF EIGENVALUES
-40.89460 -33.94094 -31.88560 -22.55935 -21.13160 -17.47366 -16.72952 -16.32089
-15.69646 -11.83004 -11.73863 -9.82527 -9.73849 -0.62845 1.21577 1.60110
2.10865 2.90326 3.28167 4.69084 5.13696 6.05238 8.08193
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.2062 4.2062
2 C -0.2413 4.2413
3 C -0.0880 4.0880
4 O -0.3246 6.3246
5 N 0.1830 4.8170
6 H 0.2133 0.7867
7 H 0.2241 0.7759
8 H 0.2399 0.7601
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.870 -2.529 -0.001 2.674
HYBRID 0.158 -0.380 -0.000 0.411
SUM 1.027 -2.909 -0.002 3.085
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C -0.7828 -0.9611 -0.0005
2 C 1.1632 -0.9609 -0.0007
3 C 1.5297 0.2126 -0.0002
4 O -0.5368 1.2513 0.0007
5 N -1.1632 0.2339 0.0002
6 H -1.1828 -1.9603 -0.0010
7 H 1.2971 -2.0236 -0.0013
8 H 1.8145 1.2382 0.0003
ATOMIC ORBITAL ELECTRON POPULATIONS
1.38878 0.67903 0.92752 1.21088 1.26062 1.00505 0.96396 1.01170
1.28479 0.84954 0.96262 0.99109 1.93357 1.45339 1.20538 1.73230
1.58504 1.19716 0.98076 1.05403 0.78675 0.77592 0.76013
===========================================================================
NOW TO FOLLOW IRC FROM 1ST SIDE OF NORMAL MODE 1 
===========================================================================
REACTION PATH...VERSION 1.2 (OCTOBER 1994) 
MIN/MAX STEPS : 0.00001 0.01000 WITH REQUIRED ACCURACY :0.000004
MAX ITERATIONS= 1384 PRINTOUT LEVEL = 0
CONV. THRESHOLD ON RMS-G = 1.0D-01
STANDARD DEVIATION ON GRADIENT 5.0D-06 0.0D+00 0.0D+00
STARTING POINT ENERGY= 1.1714D+02, RMS-G = 8.376D-05
SCREENING STEP FOR IRC = 0.200 ANGSTROMS
WEIGHTS 2.397 2.397 2.397 2.397 2.397 2.397 2.397 2.397
2.397 3.193 3.193 3.193 2.795 2.795 2.795 0.201 0.201 0.201
0.201 0.201 0.201 0.201 0.201 0.201
IRC LENGTH= 0.0000 ANGSTROMS. ENERGY= 117.1438 KCAL/MOLE.
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 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.20588D-01 1.92610D-01 3.22491D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -682.165 -0.000 -0.000 0.000 0.000 0.000 0.000 204.542
ERROR 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.574 469.309 480.312 665.146 690.262 785.722 823.967 881.743
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.213 1022.034 1620.389 2013.569 2044.706 3291.454 3355.791 3409.170
ERROR 0.46 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 204.542
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.574 469.309 480.312 665.146 690.262 785.722 823.967 881.743
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.213 1022.034 1620.389 2013.569 2044.706 3291.454 3355.791 3409.170
ERROR 0.45 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 kcal/mole, ERROR: 0.001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -0.0 CM-1
-0.1968 -0.0401 -0.0357 0.0361 -0.0676 0.0279 -0.0290 -0.0788 0.0525 -0.0954
-0.0206 -0.0039 -0.0527 -0.0341 -0.0353 -0.1331 -0.0575 -0.0596 -0.1608 -0.0816
0.0208 -0.1004 -0.0601 0.0729
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -0.0 CM-1
-0.0287 -0.0066 -0.0551 0.2194 0.0170 -0.0418 0.1183 0.0150 -0.0189 0.0194
0.0209 -0.0149 0.0924 -0.0105 -0.0369 0.0663 -0.0360 -0.0752 0.0384 0.0057
-0.0593 0.0144 0.0427 0.0009
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -0.0 CM-1
-0.0076 0.0020 -0.0965 -0.0675 -0.0936 -0.1423 0.0111 -0.1101 -0.0741 0.0830
-0.0161 0.0426 0.0184 0.0204 -0.0093 -0.0767 0.0276 -0.1525 -0.0729 -0.0970
-0.2151 0.0836 -0.1300 -0.0137
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -0.0 CM-1
0.0178 -0.0107 -0.0229 -0.0327 -0.0079 0.0003 -0.0167 -0.0061 -0.0890 -0.0007
-0.0153 -0.1966 -0.0116 -0.0114 -0.1229 0.0024 -0.0064 0.0521 0.0083 -0.0052
0.0868 0.0004 -0.0106 -0.1674
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 0.0 CM-1
0.0554 0.0201 -0.1246 -0.0378 0.0006 0.0782 0.0065 -0.0007 0.1700 0.0493
0.0083 0.0021 0.0163 0.0236 -0.1097 0.0142 0.0333 -0.2120 0.0244 0.0041
0.0436 0.0511 -0.0127 0.2466
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 0.0 CM-1
0.1074 -0.1278 -0.0217 0.0178 -0.0284 -0.0131 -0.0108 -0.0073 0.0122 -0.0327
-0.1241 0.0240 -0.0027 -0.1476 0.0007 0.1286 -0.1394 -0.0436 0.1421 -0.0169
-0.0340 -0.0302 -0.0015 0.0342
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 0.0 CM-1
-0.0025 0.0188 -0.1136 -0.0157 0.0990 -0.1126 -0.0594 0.1144 -0.0356 -0.0976
0.0276 0.0313 -0.0589 0.0031 -0.0356 0.0343 0.0037 -0.1792 0.0384 0.1053
-0.1821 -0.0968 0.1249 0.0316
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 204.5 CM-1
0.1225 0.0434 -0.0000 -0.0067 -0.0711 -0.0000 0.0738 -0.0987 -0.0001 -0.1525
0.0949 0.0001 0.0024 0.0090 0.0000 0.1499 0.0291 -0.0001 -0.0200 -0.0781
0.0001 -0.0038 -0.0770 -0.0001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 207.6 CM-1
-0.0000 0.0000 -0.0893 0.0000 -0.0001 0.1318 -0.0000 0.0001 -0.1265 0.0000
-0.0001 0.0889 -0.0000 0.0000 -0.0173 -0.0001 0.0001 -0.2166 0.0001 -0.0002
0.4248 -0.0001 0.0002 -0.3775
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 469.3 CM-1
0.0441 0.0346 0.0000 0.1009 -0.1014 -0.0001 -0.1894 -0.0094 0.0000 0.0265
0.0310 0.0000 0.0161 0.0295 0.0000 0.0611 0.0283 0.0000 0.2370 -0.0777
-0.0001 -0.4130 0.0558 0.0001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 480.3 CM-1
-0.0000 0.0001 -0.1126 0.0000 -0.0000 0.0146 0.0000 -0.0000 0.0267 -0.0000
0.0001 -0.1102 0.0000 -0.0001 0.1978 -0.0000 0.0002 -0.2831 0.0000 -0.0001
0.1119 0.0000 -0.0000 0.0220
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 665.1 CM-1
-0.0000 0.0001 -0.1378 -0.0000 -0.0000 0.0102 -0.0000 -0.0000 0.0053 -0.0000
0.0000 0.0120 0.0000 -0.0000 0.0266 0.0001 -0.0005 0.8662 -0.0000 -0.0000
0.0424 -0.0000 0.0000 -0.0121
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 690.3 CM-1
-0.0177 -0.0788 -0.0000 -0.0731 0.0230 0.0000 -0.0605 0.0160 0.0000 -0.0337
0.0723 0.0000 0.2017 -0.0519 -0.0001 -0.2655 0.0179 -0.0001 -0.1364 0.0154
0.0000 -0.0627 0.0137 0.0000
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 785.7 CM-1
0.0000 -0.0000 0.0199 -0.0000 0.0001 -0.1452 0.0000 -0.0001 0.1203 0.0000
-0.0000 0.0046 -0.0000 0.0000 -0.0102 0.0000 -0.0000 0.0176 0.0001 -0.0003
0.5822 -0.0001 0.0003 -0.4719
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 824.0 CM-1
0.0228 0.0067 0.0000 0.0702 -0.0209 -0.0000 -0.1186 0.0274 0.0000 -0.0196
0.0090 0.0000 -0.0005 -0.0014 -0.0000 0.0231 0.0070 0.0000 -0.1977 -0.0491
-0.0000 0.7987 -0.2395 -0.0003
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 881.7 CM-1
-0.0000 0.0000 -0.0124 0.0000 -0.0000 0.0524 0.0000 -0.0000 0.0720 -0.0000
-0.0000 -0.0054 -0.0000 0.0000 0.0073 -0.0000 0.0000 -0.0188 -0.0000 0.0003
-0.6038 -0.0001 0.0004 -0.7278
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 932.2 CM-1
-0.0269 -0.0157 -0.0000 -0.0103 -0.0212 -0.0000 0.0236 -0.0021 -0.0000 -0.0245
0.0159 0.0000 -0.0074 0.0045 0.0000 -0.4217 0.1352 0.0001 0.8278 0.0804
-0.0001 0.2462 -0.0659 -0.0000
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 1022.0 CM-1
0.0889 0.0156 -0.0000 0.0584 -0.0049 -0.0000 0.0158 0.0147 0.0000 -0.0096
-0.0412 -0.0000 -0.0424 0.0016 0.0000 -0.7400 0.3308 0.0003 -0.3417 -0.0573
0.0000 -0.1222 0.0555 0.0001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 1620.4 CM-1
-0.0270 0.1916 0.0001 -0.0175 0.0188 0.0000 -0.0145 -0.0193 -0.0000 -0.0532
-0.1330 -0.0001 0.0999 -0.0270 -0.0000 0.0832 0.2036 0.0001 0.0710 0.0403
0.0000 0.0051 -0.0347 -0.0000
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 2013.6 CM-1
0.0268 -0.0311 -0.0000 0.0428 0.1803 0.0001 -0.0588 -0.1757 -0.0001 0.0045
-0.0049 -0.0000 -0.0090 0.0299 0.0000 -0.0402 -0.0156 -0.0000 0.0388 0.2523
0.0001 -0.0746 -0.2587 -0.0001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 2044.7 CM-1
-0.0158 0.0962 0.0001 0.0015 0.0231 0.0000 -0.0055 -0.0245 -0.0000 0.0640
0.0997 0.0000 -0.0544 -0.2047 -0.0001 -0.0168 0.1277 0.0001 -0.0016 0.0370
0.0000 -0.0051 -0.0324 -0.0000
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 3291.5 CM-1
-0.0243 -0.0870 -0.0000 -0.0005 0.0058 0.0000 -0.0004 -0.0013 -0.0000 0.0008
0.0034 0.0000 -0.0041 0.0073 0.0000 0.3382 0.8807 0.0004 0.0052 -0.0570
-0.0000 0.0009 0.0051 0.0000
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 3355.8 CM-1
-0.0010 0.0058 0.0000 -0.0043 0.0797 0.0000 0.0051 0.0229 0.0000 0.0006
0.0001 -0.0000 0.0004 -0.0014 -0.0000 -0.0179 -0.0471 -0.0000 0.1095 -0.8707
-0.0005 -0.1029 -0.3549 -0.0002
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: 3409.2 CM-1
0.0012 0.0026 0.0000 0.0024 0.0491 0.0000 -0.0275 -0.0900 -0.0000 0.0001
-0.0006 -0.0000 0.0006 -0.0001 -0.0000 -0.0123 -0.0243 -0.0000 0.0479 -0.3347
-0.0002 0.2405 0.8275 0.0004
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3629D+01 1336.13282 10.70889 7.04528
ROT. 0.6106D+05 888.30522 2.98089 24.87958
INT. 0.2216D+06 2224.43804 13.68978 31.92486
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3704.94674 18.65793 70.51950
ORIENTED MODE 0.5723 0.0102 -0.0001 -0.5934 0.0365 0.0001 -0.2008 0.0714
0.0001 0.1906 -0.1016 -0.0001 -0.0809 0.0018 0.0000 0.1963 0.1202 0.0000
0.3315 0.0988 0.0000 0.2151 -0.0385 -0.0000
CRUDE MOVE ALONG THE (T.V.) MODE:
LENGTH= 0.0000 E= 1.1714D+02 RMS-G= 0.0001 (TV,G) COSINE= 0.12 +- 0.062
LENGTH= 0.0040 E= 1.1714D+02 RMS-G= 0.3531 (TV,G) COSINE= -0.90 +- 0.000
START EULER-CAUCHY PREDICTOR-CORRECTOR AT ITERATION 1
WITH ENERGY= 1.1714D+02 RMS-G= 3.53D-01 AND LENGTH= 0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION 2
WITH ENERGY= 1.1714D+02 RMS-G= 3.54D-01 AND LENGTH= 0.004016
IRC LENGTH= 0.2047 ANGSTROMS. ENERGY= 106.4988 KCAL/MOLE.
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 C
2 C 1.68753 * 1
3 C 1.27028 * 111.06217 * 2 1
4 O 2.21180 * 95.90864 * -0.00002 * 3 2 1
5 N 1.29819 * 113.33559 * 0.00002 * 1 2 3
6 H 1.08589 * 117.11078 * -179.99998 * 1 2 3
7 H 1.08598 * 108.21374 * -179.99998 * 2 1 5
8 H 1.06510 * 178.85347 * 179.99988 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.28530D-01 2.10056D-01 3.31163D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -514.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 266.939
ERROR 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.10
FREQ: 347.398 490.404 608.182 758.372 783.890 813.325 840.012 922.393
ERROR 0.20 0.06 0.07 0.13 0.13 0.16 0.04 0.15
FREQ: 1018.794 1143.180 1607.592 1872.263 1892.273 3243.200 3259.294 3381.984
ERROR 0.19 0.14 0.02 0.02 0.03 0.07 0.10 0.09
ZERO POINT ENERGY: 33.24 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
85% ( -514.0) 9% ( 266.9) 4% ( 813.3)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -37.484 -0.000 -0.000 -0.000 0.000 0.000 0.000 193.980
ERROR 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10
FREQ: 347.398 490.404 607.831 758.372 783.890 792.807 839.848 922.393
ERROR 0.20 0.06 0.07 0.13 0.13 0.17 0.04 0.15
FREQ: 1015.459 1141.884 1606.332 1872.149 1892.261 3238.962 3255.572 3381.983
ERROR 0.20 0.14 0.02 0.02 0.03 0.07 0.10 0.09
ZERO POINT ENERGY: 33.08 kcal/mole, ERROR: 0.001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -37.5 CM-1
0.0209 0.0326 0.0000 0.0311 0.1463 0.0001 -0.0643 0.1857 0.0001 -0.0806
0.0357 0.0000 -0.0426 0.0050 0.0000 0.0784 0.0040 -0.0000 0.1108 0.1741
0.0001 -0.0992 0.1998 0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.2638D+01 1099.78933 9.52575 5.61812
ROT. 0.5588D+05 888.30522 2.98089 24.70369
INT. 0.1474D+06 1988.09455 12.50664 30.32180
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3468.60325 17.47479 68.91644
IRC LENGTH= 0.4099 ANGSTROMS. ENERGY= 87.9774 KCAL/MOLE.
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 C
2 C 1.50004 * 1
3 C 1.30881 * 112.16932 * 2 1
4 O 2.03549 * 95.52337 * -0.00001 * 3 2 1
5 N 1.32974 * 115.84666 * 0.00001 * 1 2 3
6 H 1.09164 * 121.46503 * -179.99999 * 1 2 3
7 H 1.09510 * 116.98105 * -179.99999 * 2 1 5
8 H 1.06555 * 167.92969 * 179.99998 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.37926D-01 2.34195D-01 3.35536D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -413.094 -0.000 -0.000 -0.000 0.000 0.000 0.000 428.068
ERROR 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.22
FREQ: 528.736 722.036 736.629 823.455 829.909 940.684 946.565 1091.008
ERROR 0.13 0.08 0.11 0.16 0.28 0.12 0.04 0.32
FREQ: 1154.259 1211.565 1612.284 1709.142 1800.555 3210.461 3229.898 3371.602
ERROR 0.07 0.10 0.02 0.02 0.02 0.06 0.08 0.05
ZERO POINT ENERGY: 34.81 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
92% ( -413.1) 2% ( 1154.3) 2% ( 1091.0) 1% ( 1211.6)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -41.794 -0.000 -0.000 -0.000 0.000 0.000 0.000 428.068
ERROR 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.22
FREQ: 528.736 718.168 736.629 823.455 829.490 940.684 946.563 1073.396
ERROR 0.13 0.07 0.11 0.16 0.29 0.12 0.04 0.25
FREQ: 1141.352 1205.536 1611.727 1708.786 1800.516 3206.723 3229.885 3371.545
ERROR 0.07 0.13 0.02 0.02 0.02 0.06 0.08 0.05
ZERO POINT ENERGY: 34.74 kcal/mole, ERROR: 0.001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -41.8 CM-1
-0.0309 0.0189 0.0000 -0.0317 0.1032 0.0001 -0.1139 0.1383 0.0001 -0.1291
0.0238 0.0000 -0.0906 -0.0116 0.0000 0.0172 -0.0095 -0.0000 0.0310 0.1374
0.0001 -0.1427 0.1576 0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1418D+01 624.45462 7.11124 2.78931
ROT. 0.5076D+05 888.30522 2.98089 24.51246
INT. 0.7197D+05 1512.75984 10.09213 27.30176
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 2993.26854 15.06028 65.89640
IRC LENGTH= 0.6130 ANGSTROMS. ENERGY= 69.4394 KCAL/MOLE.
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 C
2 C 1.47844 * 1
3 C 1.33287 * 108.74468 * 2 1
4 O 1.78577 * 100.12954 * -0.00001 * 3 2 1
5 N 1.33161 * 113.87285 * 0.00001 * 1 2 3
6 H 1.09153 * 123.43266 * -179.99999 * 1 2 3
7 H 1.09113 * 120.45497 * -179.99999 * 2 1 5
8 H 1.07076 * 153.41201 * 179.99999 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.46226D-01 2.62252D-01 3.30514D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -320.939 -0.000 -0.000 -0.000 0.000 0.000 0.000 492.499
ERROR 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.22
FREQ: 567.420 791.613 824.980 854.406 923.587 956.597 1005.873 1110.350
ERROR 0.15 0.09 0.05 0.16 0.16 0.11 0.12 0.24
FREQ: 1198.124 1311.311 1572.736 1678.801 1769.454 3232.617 3245.000 3344.445
ERROR 0.13 0.04 0.02 0.02 0.02 0.07 0.10 0.06
ZERO POINT ENERGY: 35.57 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
96% ( -320.9) 1% ( 825.0)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -40.000 -0.000 -0.000 0.000 0.000 0.000 0.000 492.499
ERROR 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.22
FREQ: 567.420 791.613 819.722 854.406 923.119 956.597 1005.380 1107.839
ERROR 0.15 0.09 0.05 0.16 0.15 0.11 0.12 0.22
FREQ: 1197.469 1311.309 1572.152 1678.796 1769.402 3230.969 3244.548 3342.846
ERROR 0.13 0.04 0.02 0.02 0.02 0.07 0.11 0.06
ZERO POINT ENERGY: 35.55 kcal/mole, ERROR: 0.001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -40.0 CM-1
-0.0288 0.0002 0.0000 -0.0330 0.0911 0.0001 -0.1286 0.1243 0.0001 -0.1330
0.0120 0.0000 -0.0943 -0.0313 -0.0000 0.0231 -0.0312 -0.0000 0.0324 0.1341
0.0001 -0.1578 0.1532 0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1299D+01 510.49823 6.22862 2.23367
ROT. 0.4694D+05 888.30522 2.98089 24.35694
INT. 0.6099D+05 1398.80345 9.20951 26.59062
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 2879.31215 14.17766 65.18526
IRC LENGTH= 0.8150 ANGSTROMS. ENERGY= 47.7965 KCAL/MOLE.
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 C
2 C 1.47207 * 1
3 C 1.36177 * 104.80325 * 2 1
4 O 1.52644 * 105.64518 * -0.00001 * 3 2 1
5 N 1.33585 * 111.35083 * 0.00000 * 1 2 3
6 H 1.09084 * 125.34510 * -180.00000 * 1 2 3
7 H 1.08627 * 123.54003 * -180.00000 * 2 1 5
8 H 1.07993 * 141.54075 * 179.99999 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.54484D-01 2.94241D-01 3.25247D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 543.915 591.374
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.10
FREQ: 703.050 852.454 872.440 909.654 956.239 978.806 1081.477 1113.828
ERROR 0.03 0.11 0.12 0.05 0.12 0.04 0.27 0.33
FREQ: 1215.932 1342.349 1458.845 1657.027 1732.144 3238.099 3278.920 3306.652
ERROR 0.11 0.03 0.03 0.02 0.01 0.07 0.08 0.05
ZERO POINT ENERGY: 36.93 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
91% ( 703.1) 3% ( 978.8) 1% ( 1215.9)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 -0.000 0.000 99.639 543.915
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.25
FREQ: 591.374 852.454 872.440 908.027 956.239 970.941 1079.790 1111.580
ERROR 0.10 0.11 0.12 0.05 0.12 0.05 0.27 0.33
FREQ: 1212.054 1341.872 1458.773 1657.024 1732.091 3236.252 3278.461 3302.290
ERROR 0.10 0.03 0.03 0.02 0.01 0.06 0.09 0.05
ZERO POINT ENERGY: 36.03 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3242D+01 903.73793 7.63742 5.37028
ROT. 0.4346D+05 888.30522 2.98089 24.20396
INT. 0.1409D+06 1792.04315 10.61831 29.57425
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3272.55185 15.58646 68.16889
WHAO ... CONVERGENCE ACHIEVED
ITE 170 ENERGY= 4.2928D+01 RMS GRADIENT= 8.51D-02
INTEGRATED PATH LENGTH= 9.1679D-01 GRADIENT CALLS= 432
COORD= -0.59799 -1.02501 -0.00053 0.85972 -0.91067 -0.00067 1.08747
0.44896 0.00003 -0.16475 1.09864 0.00055 -1.13598 0.20431
0.00021 -1.18777 -1.94249 -0.00094 1.56829 -1.73096 -0.00121
1.94720 1.10975 0.00026
GRAD.= 0.06 0.20 0.00 0.17 -0.05 -0.00 0.10
-0.10 -0.00 -0.11 -0.10 -0.00 -0.22 0.07
0.00 0.02 0.00 -0.00 -0.02 -0.03 -0.00
-0.01 0.01 0.00
IRC LENGTH= 0.9168 ANGSTROMS. ENERGY= 42.9284 KCAL/MOLE. 
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 C
2 C 1.46219 * 1
3 C 1.37858 * 103.99424 * 2 1
4 O 1.41072 * 107.91199 * -0.00000 * 3 2 1
5 N 1.34189 * 109.15080 * 0.00000 * 1 2 3
6 H 1.09069 * 127.21907 * -180.00000 * 1 2 3
7 H 1.08394 * 126.33556 * -180.00000 * 2 1 5
8 H 1.08433 * 137.05498 * 180.00000 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.58188D-01 3.12598D-01 3.20245D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1). 
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 532.501 599.205
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.07
FREQ: 845.487 876.174 932.578 936.190 941.297 1081.169 1113.813 1176.352
ERROR 0.17 0.12 0.08 0.06 0.14 0.31 0.23 0.10
FREQ: 1299.276 1336.119 1428.584 1615.922 1701.830 3237.871 3290.892 3302.386
ERROR 0.03 0.02 0.03 0.02 0.02 0.07 0.07 0.11
ZERO POINT ENERGY: 37.52 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
66% ( 936.2) 20% ( 932.6) 6% ( 1176.4) 3% ( 1113.8) 2% ( 3237.9)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 74.644 532.501
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.29
FREQ: 599.205 845.487 876.174 933.429 941.297 1080.411 1107.582 1164.866
ERROR 0.07 0.17 0.12 0.06 0.14 0.29 0.27 0.11
FREQ: 1298.150 1333.959 1428.440 1615.370 1701.171 3211.982 3285.989 3299.689
ERROR 0.03 0.02 0.02 0.02 0.02 0.06 0.05 0.05
ZERO POINT ENERGY: 36.21 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES 
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.4074D+01 920.28936 7.45008 5.87937
ROT. 0.4199D+05 888.30522 2.98089 24.13569
INT. 0.1711D+06 1808.59458 10.43097 30.01506
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3289.10328 15.39912 68.60970
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 42.928400 kcal 
= 179.655355 kJ
ELECTRONIC ENERGY = -2882.570797 eV
CORE-CORE REPULSION = 1932.796690 eV
TOTAL ENERGY = -949.774107 eV
GRADIENT NORM = 0.415454
RMS GRADIENT NORM = 0.084804
UNSTABLE MODE(S) = 0 ( ACCURATE )
IONISATION POTENTIAL = 10.466182 eV
MOLECULAR POINT GROUP = CS 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
MOLECULAR WEIGHT = 69.063
SCF CALCULATIONS = 680
COMPUTATION TIME = 1.87 seconds
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -0.597987 0.062248 kcal/angstrom
2 1 C CARTESIAN y -1.025008 0.196223 kcal/angstrom
3 1 C CARTESIAN z -0.000532 0.000098 kcal/angstrom
4 2 C CARTESIAN x 0.859722 0.172572 kcal/angstrom
5 2 C CARTESIAN y -0.910669 -0.051612 kcal/angstrom
6 2 C CARTESIAN z -0.000674 -0.000053 kcal/angstrom
7 3 C CARTESIAN x 1.087471 0.096477 kcal/angstrom
8 3 C CARTESIAN y 0.448963 -0.101161 kcal/angstrom
9 3 C CARTESIAN z 0.000026 -0.000066 kcal/angstrom
10 4 O CARTESIAN x -0.164744 -0.111635 kcal/angstrom
11 4 O CARTESIAN y 1.098640 -0.103841 kcal/angstrom
12 4 O CARTESIAN z 0.000551 -0.000042 kcal/angstrom
13 5 N CARTESIAN x -1.135976 -0.217083 kcal/angstrom
14 5 N CARTESIAN y 0.204310 0.074845 kcal/angstrom
15 5 N CARTESIAN z 0.000205 0.000071 kcal/angstrom
16 6 H CARTESIAN x -1.187769 0.024187 kcal/angstrom
17 6 H CARTESIAN y -1.942485 0.004650 kcal/angstrom
18 6 H CARTESIAN z -0.000943 -0.000001 kcal/angstrom
19 7 H CARTESIAN x 1.568288 -0.018086 kcal/angstrom
20 7 H CARTESIAN y -1.730956 -0.032723 kcal/angstrom
21 7 H CARTESIAN z -0.001215 -0.000015 kcal/angstrom
22 8 H CARTESIAN x 1.947203 -0.008681 kcal/angstrom
23 8 H CARTESIAN y 1.109746 0.013621 kcal/angstrom
24 8 H CARTESIAN z 0.000262 0.000009 kcal/angstrom
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 C
2 C 1.46219 * 1
3 C 1.37858 * 103.99416 * 2 1
4 O 1.41072 * 107.91208 * -0.00000 * 3 2 1
5 N 1.34189 * 109.15079 * 0.00000 * 1 2 3
6 H 1.09069 * 127.21908 * -180.00000 * 1 2 3
7 H 1.08395 * 126.33562 * -180.00000 * 2 1 5
8 H 1.08433 * 137.05478 * 180.00000 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
CS 0.10000000
RHF EIGENVALUES
-42.44117 -33.75477 -31.57440 -23.27646 -23.24870 -18.42998 -16.76950 -16.10025
-14.50575 -14.10102 -12.50328 -11.30680 -10.46618 0.17473 1.16762 2.26263
3.18260 3.35773 3.87660 4.29965 4.48351 4.97633 6.47808
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.1647 4.1647
2 C -0.2328 4.2328
3 C -0.0819 4.0819
4 O -0.0659 6.0659
5 N -0.0213 5.0213
6 H 0.1899 0.8101
7 H 0.1759 0.8241
8 H 0.2009 0.7991
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 1.373 -0.879 -0.001 1.630
HYBRID 0.851 -0.631 -0.000 1.059
SUM 2.223 -1.511 -0.001 2.688
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C -0.5980 -1.0250 -0.0005
2 C 0.8597 -0.9107 -0.0007
3 C 1.0875 0.4490 0.0000
4 O -0.1647 1.0986 0.0006
5 N -1.1360 0.2043 0.0002
6 H -1.1878 -1.9425 -0.0009
7 H 1.5683 -1.7310 -0.0012
8 H 1.9472 1.1097 0.0003
ATOMIC ORBITAL ELECTRON POPULATIONS
1.27292 0.92361 0.97268 0.99553 1.23784 0.95065 0.94824 1.09604
1.27297 0.88784 0.92491 0.99621 1.88869 1.12270 1.31014 1.74440
1.79055 1.08949 0.97339 1.16783 0.81014 0.82409 0.79914
===========================================================================
NOW TO FOLLOW IRC FROM 2ND SIDE OF NORMAL MODE 1 
===========================================================================
IRC LENGTH= 0.0000 ANGSTROMS. ENERGY= 117.1438 KCAL/MOLE.
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 C
2 C 1.94608 * 1
3 C 1.22940 * 107.34715 * 2 1
4 O 2.31287 * 99.34439 * -0.00003 * 3 2 1
5 N 1.25411 * 107.65273 * 0.00003 * 1 2 3
6 H 1.07630 * 111.82117 * -179.99998 * 1 2 3
7 H 1.07112 * 97.17552 * -179.99998 * 2 1 5
8 H 1.06440 * 178.17752 * -0.00012 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.20588D-01 1.92610D-01 3.22491D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -682.165 -0.000 -0.000 0.000 0.000 0.000 0.000 204.542
ERROR 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.574 469.309 480.312 665.146 690.262 785.722 823.967 881.743
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.213 1022.034 1620.389 2013.569 2044.706 3291.454 3355.791 3409.170
ERROR 0.46 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
100% ( -682.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 204.542
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13
FREQ: 207.574 469.309 480.312 665.146 690.262 785.722 823.967 881.743
ERROR 0.14 0.21 0.07 0.26 0.07 0.10 0.23 0.34
FREQ: 932.213 1022.034 1620.389 2013.569 2044.706 3291.454 3355.791 3409.170
ERROR 0.45 0.22 0.03 0.05 0.03 0.09 0.09 0.11
ZERO POINT ENERGY: 32.73 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3629D+01 1336.13282 10.70889 7.04528
ROT. 0.6106D+05 888.30522 2.98089 24.87958
INT. 0.2216D+06 2224.43804 13.68978 31.92486
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3704.94674 18.65793 70.51950
ORIENTED MODE -0.5723 -0.0102 0.0001 0.5934 -0.0365 -0.0001 0.2008 -0.0714
-0.0001 -0.1906 0.1016 0.0001 0.0809 -0.0018 -0.0000 -0.1963 -0.1202 -0.0000
-0.3315 -0.0988 -0.0000 -0.2151 0.0385 0.0000
CRUDE MOVE ALONG THE (T.V.) MODE:
LENGTH= 0.0000 E= 1.1714D+02 RMS-G= 0.0001 (TV,G) COSINE= -0.12 +- 0.062
LENGTH= 0.0040 E= 1.1714D+02 RMS-G= 0.3473 (TV,G) COSINE= -0.90 +- 0.000
START EULER-CAUCHY PREDICTOR-CORRECTOR AT ITERATION 1
WITH ENERGY= 1.1714D+02 RMS-G= 3.47D-01 AND LENGTH= 0.004000
START EXPONENTIAL PREDICTOR-CORRECTOR AT ITERATION 2
WITH ENERGY= 1.1714D+02 RMS-G= 3.49D-01 AND LENGTH= 0.004015
IRC LENGTH= 0.2052 ANGSTROMS. ENERGY= 111.2809 KCAL/MOLE.
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 C
2 C 2.19749 * 1
3 C 1.20665 * 103.69934 * 2 1
4 O 2.41564 * 102.60850 * -0.00002 * 3 2 1
5 N 1.21669 * 101.15384 * 0.00002 * 1 2 3
6 H 1.06973 * 108.45065 * -179.99998 * 1 2 3
7 H 1.06297 * 87.67367 * -179.99998 * 2 1 5
8 H 1.06315 * 177.40960 * -0.00000 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.12912D-01 1.76760D-01 3.12590D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -51.463 -0.000 -0.000 -0.000 -0.000 0.000 0.000 81.727
ERROR 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.67
FREQ: 209.731 415.488 439.532 583.190 624.080 788.522 822.780 870.144
ERROR 0.26 0.16 0.09 0.05 0.27 0.12 0.14 0.18
FREQ: 900.737 952.478 1630.325 2119.297 2214.115 3336.892 3401.365 3449.693
ERROR 0.34 0.28 0.03 0.06 0.02 0.13 0.14 0.16
ZERO POINT ENERGY: 32.65 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
96% ( -51.5) 2% ( 415.5) 2% ( 870.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -3.360 -0.000 -0.000 -0.000 0.000 0.000 0.000 81.727
ERROR 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.67
FREQ: 209.517 411.900 439.532 582.991 624.080 788.522 822.779 863.180
ERROR 0.26 0.16 0.09 0.05 0.27 0.12 0.13 0.19
FREQ: 900.737 952.155 1630.290 2119.297 2214.109 3333.492 3401.295 3449.679
ERROR 0.34 0.28 0.03 0.06 0.02 0.13 0.14 0.16
ZERO POINT ENERGY: 32.63 kcal/mole, ERROR: 0.001
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -3.4 CM-1
0.0488 -0.0173 -0.0000 0.0299 0.1425 0.0001 -0.0515 0.1638 0.0001 -0.1150
0.0019 0.0000 -0.0499 -0.0334 -0.0000 0.1204 -0.0420 -0.0000 0.1187 0.1382
0.0001 -0.1226 0.1781 0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.7695D+01 1580.55583 11.48895 9.35911
ROT. 0.6690D+05 888.30522 2.98089 25.06125
INT. 0.5148D+06 2468.86105 14.46984 34.42036
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 3949.36975 19.43799 73.01500
IRC LENGTH= 0.4079 ANGSTROMS. ENERGY= 104.0393 KCAL/MOLE.
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 C
2 C 2.42407 * 1
3 C 1.19932 * 101.50246 * 2 1
4 O 2.55000 * 104.14871 * -0.00002 * 3 2 1
5 N 1.19115 * 94.31326 * 0.00002 * 1 2 3
6 H 1.06554 * 108.01559 * -179.99998 * 1 2 3
7 H 1.06032 * 82.45564 * -179.99998 * 2 1 5
8 H 1.06254 * 177.01475 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 1.05164D-01 1.61057D-01 3.03032D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 44.219 153.045
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.25
FREQ: 273.228 344.651 380.586 492.948 641.467 753.978 798.303 815.109
ERROR 0.09 0.29 0.10 0.06 0.27 0.15 0.11 0.20
FREQ: 919.172 940.290 1615.352 2160.521 2382.836 3372.347 3414.385 3468.570
ERROR 0.34 0.15 0.03 0.09 0.02 0.13 0.14 0.20
ZERO POINT ENERGY: 32.84 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
72% ( 273.2) 19% ( 344.7) 4% ( 153.0) 2% ( 492.9) 1% ( 754.0)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 23.342 44.219
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.82
FREQ: 160.578 331.329 380.586 490.131 641.467 750.078 798.303 814.965
ERROR 0.27 0.30 0.10 0.06 0.27 0.15 0.11 0.20
FREQ: 919.172 936.623 1615.352 2160.518 2382.829 3370.109 3414.344 3468.570
ERROR 0.34 0.13 0.03 0.09 0.02 0.13 0.14 0.20
ZERO POINT ENERGY: 32.45 kcal/mole, ERROR: 0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1709D+03 2378.38276 14.19493 18.19725
ROT. 0.7376D+05 888.30522 2.98089 25.25518
INT. 0.1260D+08 3266.68798 17.17582 43.45243
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 4747.19668 22.14397 82.04707
IRC LENGTH= 0.6114 ANGSTROMS. ENERGY= 99.8201 KCAL/MOLE.
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 C
2 C 2.63865 * 1
3 C 1.19711 * 100.53551 * 2 1
4 O 2.71761 * 103.97294 * -0.00001 * 3 2 1
5 N 1.17595 * 88.07455 * 0.00002 * 1 2 3
6 H 1.06223 * 106.44301 * -179.99998 * 1 2 3
7 H 1.05982 * 80.95559 * -179.99998 * 2 1 5
8 H 1.06234 * 177.08315 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 9.72612D-02 1.44668D-01 2.96803D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 48.431 106.242
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.22
FREQ: 191.367 211.049 331.176 399.438 651.585 681.334 799.490 803.839
ERROR 0.52 0.12 0.08 0.07 0.18 0.18 0.16 0.12
FREQ: 923.554 927.043 1596.211 2173.178 2499.334 3400.435 3417.406 3473.073
ERROR 0.18 0.35 0.03 0.08 0.02 0.12 0.15 0.19
ZERO POINT ENERGY: 32.36 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
91% ( 211.0) 3% ( 106.2) 2% ( 923.6) 2% ( 399.4)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 20.657 48.431
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.79
FREQ: 110.954 191.429 331.176 396.051 651.585 681.148 799.487 803.839
ERROR 0.22 0.49 0.08 0.07 0.18 0.13 0.16 0.12
FREQ: 912.977 927.043 1596.210 2173.176 2499.334 3399.776 3417.293 3473.073
ERROR 0.13 0.35 0.03 0.08 0.02 0.13 0.15 0.19
ZERO POINT ENERGY: 32.07 kcal/mole, ERROR: 0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.3447D+03 2654.78122 14.93848 20.51948
ROT. 0.8177D+05 888.30522 2.98089 25.46007
INT. 0.2818D+08 3543.08644 17.91937 45.97955
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5023.59514 22.88752 84.57419
IRC LENGTH= 0.8155 ANGSTROMS. ENERGY= 97.4754 KCAL/MOLE.
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 C
2 C 2.88183 * 1
3 C 1.19620 * 99.09967 * 2 1
4 O 2.90749 * 103.82782 * -0.00001 * 3 2 1
5 N 1.16895 * 82.91841 * 0.00002 * 1 2 3
6 H 1.06029 * 102.10841 * -179.99998 * 1 2 3
7 H 1.05984 * 81.95301 * -179.99998 * 2 1 5
8 H 1.06231 * 177.63787 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 8.87360D-02 1.27076D-01 2.94109D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 39.608 41.820
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.94
FREQ: 83.308 146.958 303.238 317.502 655.511 656.331 795.361 805.722
ERROR 0.37 0.14 0.09 0.09 0.15 0.15 0.12 0.12
FREQ: 918.248 929.410 1587.263 2177.733 2554.355 3414.690 3419.781 3473.179
ERROR 0.22 0.35 0.03 0.07 0.02 0.10 0.09 0.17
ZERO POINT ENERGY: 31.91 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
85% ( 147.0) 8% ( 83.3) 3% ( 918.2) 2% ( 39.6) 1% ( 317.5)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 12.549 41.819
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.94
FREQ: 43.617 90.686 303.238 315.824 655.511 656.073 794.239 805.722
ERROR 1.04 0.39 0.09 0.08 0.15 0.13 0.12 0.12
FREQ: 903.107 929.410 1587.260 2177.732 2554.354 3414.643 3419.588 3473.177
ERROR 0.19 0.35 0.03 0.07 0.02 0.10 0.09 0.17
ZERO POINT ENERGY: 31.71 kcal/mole, ERROR: 0.002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.2680D+04 2954.45986 15.36380 25.60069
ROT. 0.9176D+05 888.30522 2.98089 25.68911
INT. 0.2459D+09 3842.76508 18.34469 51.28980
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5323.27378 23.31284 89.88444
IRC LENGTH= 1.0229 ANGSTROMS. ENERGY= 96.2917 KCAL/MOLE.
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 C
2 C 3.13616 * 1
3 C 1.19587 * 95.35621 * 2 1
4 O 3.05730 * 106.18557 * -0.00001 * 3 2 1
5 N 1.16795 * 80.08417 * 0.00001 * 1 2 3
6 H 1.06014 * 99.52548 * -179.99999 * 1 2 3
7 H 1.05994 * 85.77224 * -179.99999 * 2 1 5
8 H 1.06238 * 178.09453 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 8.11195D-02 1.12019D-01 2.94079D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -50.863 -0.000 -0.000 -0.000 0.000 0.000 0.000 36.788
ERROR 1.05 0.00 0.00 0.00 0.00 0.00 0.00 1.04
FREQ: 60.287 102.213 299.785 300.537 655.480 657.433 798.474 806.321
ERROR 0.36 0.14 0.08 0.07 0.13 0.14 0.13 0.12
FREQ: 921.566 930.319 1586.412 2179.193 2562.659 3415.051 3420.798 3472.441
ERROR 0.28 0.35 0.03 0.09 0.02 0.14 0.12 0.20
ZERO POINT ENERGY: 31.74 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
75% ( 102.2) 11% ( -50.9) 6% ( 60.3) 3% ( 921.6) 3% ( 798.5)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -35.765 -0.000 -0.000 -0.000 -0.000 0.000 0.000 11.025
ERROR 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.08
FREQ: 36.788 65.001 299.785 300.180 652.422 657.433 785.630 806.321
ERROR 1.04 0.40 0.08 0.06 0.12 0.14 0.11 0.12
FREQ: 907.644 930.319 1586.383 2179.192 2562.659 3413.920 3420.720 3472.393
ERROR 0.21 0.35 0.03 0.09 0.02 0.15 0.12 0.20
ZERO POINT ENERGY: 31.58 kcal/mole, ERROR: 0.002
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -35.8 CM-1
-0.0486 0.0071 0.0000 0.1137 -0.0141 -0.0000 -0.1290 0.0204 0.0000 0.1366
-0.0338 -0.0000 0.0379 -0.0125 -0.0000 -0.1330 0.0250 0.0000 0.3358 -0.0411
-0.0001 -0.3640 0.0467 0.0001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.8777D+03 2479.51409 13.44698 21.78888
ROT. 0.1022D+06 888.30522 2.98089 25.90370
INT. 0.8972D+08 3367.81931 16.42787 47.69258
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 4848.32801 21.39602 86.28721
IRC LENGTH= 1.2264 ANGSTROMS. ENERGY= 95.5796 KCAL/MOLE.
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 C
2 C 3.38225 * 1
3 C 1.19578 * 88.75561 * 2 1
4 O 3.13325 * 112.06070 * -0.00001 * 3 2 1
5 N 1.16792 * 78.95666 * 0.00001 * 1 2 3
6 H 1.06033 * 99.46476 * -179.99999 * 1 2 3
7 H 1.06004 * 92.27428 * -179.99999 * 2 1 5
8 H 1.06261 * 178.27653 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 7.53536D-02 1.01039D-01 2.96420D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -43.175 -0.000 -0.000 0.000 0.000 0.000 0.000 40.793
ERROR 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.88
FREQ: 53.182 78.061 299.651 301.216 658.452 658.787 801.600 807.267
ERROR 0.33 0.15 0.08 0.07 0.13 0.13 0.13 0.12
FREQ: 925.097 931.580 1586.312 2179.520 2562.699 3412.893 3418.719 3471.573
ERROR 0.29 0.35 0.03 0.07 0.02 0.13 0.10 0.17
ZERO POINT ENERGY: 31.72 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
61% ( 78.1) 17% ( -43.2) 9% ( 801.6) 8% ( 53.2) 2% ( 925.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -22.689 -0.000 -0.000 -0.000 0.000 0.000 0.000 8.935
ERROR 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.27
FREQ: 40.793 57.306 299.651 301.210 651.782 658.787 762.797 807.267
ERROR 0.88 0.40 0.08 0.05 0.12 0.13 0.10 0.12
FREQ: 916.546 931.580 1586.231 2179.518 2562.699 3409.096 3418.535 3471.370
ERROR 0.14 0.35 0.03 0.07 0.02 0.14 0.10 0.17
ZERO POINT ENERGY: 31.54 kcal/mole, ERROR: 0.002
NORMAL MODE (CARTESIAN COORDS.) WITH FREQUENCY: -22.7 CM-1
0.0094 -0.0200 0.0000 0.0899 0.0163 -0.0000 -0.1481 0.0258 0.0001 0.1299
-0.0495 -0.0001 0.0642 -0.0344 -0.0000 -0.0460 -0.0074 0.0000 0.3038 0.0116
-0.0001 -0.3764 0.0292 0.0002
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 17 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1094D+04 2489.20395 13.47072 22.25855
ROT. 0.1112D+06 888.30522 2.98089 26.07159
INT. 0.1217D+09 3377.50917 16.45161 48.33014
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 4858.01787 21.41976 86.92478
IRC LENGTH= 1.4294 ANGSTROMS. ENERGY= 95.0379 KCAL/MOLE.
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 C
2 C 3.61147 * 1
3 C 1.19579 * 80.30834 * 2 1
4 O 3.14972 * 120.57370 * -0.00001 * 3 2 1
5 N 1.16784 * 77.97253 * 0.00001 * 1 2 3
6 H 1.06052 * 100.36781 * -179.99999 * 1 2 3
7 H 1.06011 * 100.54671 * -179.99999 * 2 1 5
8 H 1.06317 * 178.34807 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 7.13271D-02 9.33504D-02 3.02335D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 30.225 49.301
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.68
FREQ: 55.476 74.860 299.187 301.868 659.966 660.053 805.412 808.950
ERROR 0.31 0.15 0.08 0.07 0.13 0.13 0.13 0.12
FREQ: 929.342 933.502 1585.733 2179.230 2562.748 3409.466 3417.156 3469.446
ERROR 0.29 0.34 0.03 0.07 0.02 0.14 0.11 0.17
ZERO POINT ENERGY: 31.78 kcal/mole, ERROR: 0.003
PERCENT OF IRC IN NORMAL MODES:
39% ( 30.2) 25% ( 74.9) 16% ( 805.4) 16% ( 55.5) 2% ( 660.1)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 2.638 48.080
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.25
FREQ: 49.301 67.038 299.187 301.863 649.011 659.966 739.475 808.950
ERROR 0.68 0.34 0.08 0.04 0.11 0.13 0.07 0.12
FREQ: 925.800 933.502 1585.613 2179.228 2562.748 3403.007 3417.077 3469.014
ERROR 0.09 0.34 0.03 0.07 0.02 0.14 0.11 0.17
ZERO POINT ENERGY: 31.60 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1303D+05 3004.14628 15.46913 28.90995
ROT. 0.1178D+06 888.30522 2.98089 26.18516
INT. 0.1534D+10 3892.45150 18.45002 55.09511
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5372.96020 23.41817 93.68975
IRC LENGTH= 1.6305 ANGSTROMS. ENERGY= 94.6203 KCAL/MOLE.
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 C
2 C 3.82304 * 1
3 C 1.19582 * 71.78382 * 2 1
4 O 3.14159 * 129.74574 * -0.00001 * 3 2 1
5 N 1.16770 * 76.63076 * 0.00001 * 1 2 3
6 H 1.06069 * 101.94755 * -179.99999 * 1 2 3
7 H 1.06017 * 108.88886 * -179.99999 * 2 1 5
8 H 1.06391 * 178.70211 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 6.82809D-02 8.74580D-02 3.11399D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 49.478 55.786
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.57
FREQ: 62.614 116.093 298.689 302.554 660.863 661.168 810.650 812.952
ERROR 0.24 0.13 0.08 0.07 0.13 0.13 0.12 0.11
FREQ: 935.272 940.735 1584.883 2178.723 2562.781 3403.434 3415.439 3467.261
ERROR 0.33 0.29 0.03 0.08 0.02 0.13 0.11 0.17
ZERO POINT ENERGY: 31.91 kcal/mole, ERROR: 0.001
PERCENT OF IRC IN NORMAL MODES:
52% ( 49.5) 28% ( 62.6) 15% ( 813.0) 3% ( 661.2)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 2.957 55.786
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.57
FREQ: 58.318 115.853 298.689 302.539 646.298 660.863 754.634 810.650
ERROR 0.26 0.12 0.08 0.04 0.12 0.13 0.07 0.12
FREQ: 935.272 938.621 1584.861 2178.723 2562.776 3395.236 3415.317 3466.529
ERROR 0.33 0.09 0.03 0.08 0.02 0.13 0.11 0.18
ZERO POINT ENERGY: 31.71 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.5669D+04 2917.42610 15.38357 26.96547
ROT. 0.1225D+06 888.30522 2.98089 26.26397
INT. 0.6947D+09 3805.73132 18.36446 53.22944
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5286.24002 23.33261 91.82408
IRC LENGTH= 1.8322 ANGSTROMS. ENERGY= 94.3289 KCAL/MOLE.
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 C
2 C 4.04844 * 1
3 C 1.19582 * 65.05677 * 2 1
4 O 3.16380 * 136.91752 * -0.00001 * 3 2 1
5 N 1.16761 * 74.69390 * 0.00000 * 1 2 3
6 H 1.06082 * 104.22344 * -180.00000 * 1 2 3
7 H 1.06019 * 115.44668 * -180.00000 * 2 1 5
8 H 1.06431 * 179.21571 * -0.00002 * 3 2 1
MOMENTS OF INERTIA (CM-1): 6.47696D-02 8.11559D-02 3.20783D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 41.924 58.346
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.53
FREQ: 65.672 141.421 298.149 302.364 661.376 661.879 811.372 818.370
ERROR 0.23 0.12 0.08 0.07 0.14 0.13 0.11 0.11
FREQ: 935.928 951.015 1584.373 2178.563 2562.904 3399.332 3414.693 3466.705
ERROR 0.32 0.28 0.03 0.08 0.02 0.14 0.12 0.18
ZERO POINT ENERGY: 31.96 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
77% ( 41.9) 9% ( 65.7) 7% ( 818.4) 4% ( 661.9)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 1.437 58.346
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.53
FREQ: 63.536 140.876 298.149 302.353 644.637 661.376 789.402 811.372
ERROR 0.23 0.13 0.08 0.04 0.12 0.14 0.08 0.11
FREQ: 935.928 947.475 1584.287 2178.562 2562.854 3389.211 3414.157 3465.718
ERROR 0.32 0.11 0.03 0.08 0.02 0.14 0.12 0.18
ZERO POINT ENERGY: 31.81 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.8983D+04 2873.90460 15.28699 27.73413
ROT. 0.1287D+06 888.30522 2.98089 26.36123
INT. 0.1156D+10 3762.20982 18.26788 54.09536
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5242.71852 23.23603 92.69000
IRC LENGTH= 2.0372 ANGSTROMS. ENERGY= 94.1212 KCAL/MOLE.
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 C
2 C 4.28492 * 1
3 C 1.19581 * 60.02446 * 2 1
4 O 3.19993 * 141.99274 * -0.00000 * 3 2 1
5 N 1.16757 * 71.98088 * 0.00000 * 1 2 3
6 H 1.06090 * 107.20502 * -180.00000 * 1 2 3
7 H 1.06018 * 120.37617 * -180.00000 * 2 1 5
8 H 1.06447 * 179.47148 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 6.11485D-02 7.50256D-02 3.30594D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 33.406 60.705
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.50
FREQ: 66.543 144.428 297.752 301.609 661.677 662.288 811.717 819.678
ERROR 0.22 0.13 0.08 0.07 0.14 0.13 0.11 0.10
FREQ: 936.343 953.888 1584.191 2178.392 2562.981 3397.153 3413.450 3465.923
ERROR 0.32 0.28 0.03 0.08 0.02 0.15 0.13 0.18
ZERO POINT ENERGY: 31.95 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
85% ( 33.4) 6% ( 662.3) 5% ( 819.7) 1% ( 66.5) 1% ( 144.4)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.942 60.705
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.50
FREQ: 66.132 143.534 297.752 301.595 640.385 661.677 799.931 811.717
ERROR 0.21 0.13 0.08 0.04 0.12 0.14 0.09 0.11
FREQ: 936.343 950.258 1583.807 2178.391 2562.858 3388.017 3412.409 3464.920
ERROR 0.32 0.11 0.03 0.08 0.02 0.16 0.14 0.19
ZERO POINT ENERGY: 31.82 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1263D+05 2865.05987 15.27020 28.38180
ROT. 0.1357D+06 888.30522 2.98089 26.46650
INT. 0.1714D+10 3753.36509 18.25109 54.84830
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5233.87379 23.21924 93.44294
IRC LENGTH= 2.2426 ANGSTROMS. ENERGY= 93.9654 KCAL/MOLE.
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 C
2 C 4.51998 * 1
3 C 1.19581 * 55.67795 * 2 1
4 O 3.22557 * 146.18580 * -0.00000 * 3 2 1
5 N 1.16755 * 68.64499 * 0.00000 * 1 2 3
6 H 1.06096 * 110.74247 * -180.00000 * 1 2 3
7 H 1.06016 * 124.65500 * -180.00000 * 2 1 5
8 H 1.06460 * 179.60605 * -0.00001 * 3 2 1
MOMENTS OF INERTIA (CM-1): 5.79325D-02 6.96892D-02 3.43402D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 27.712 62.662
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.48
FREQ: 68.065 143.594 297.493 301.140 661.898 662.625 811.967 819.871
ERROR 0.21 0.13 0.08 0.07 0.14 0.13 0.11 0.10
FREQ: 936.712 954.161 1584.124 2178.403 2563.032 3396.040 3412.923 3465.909
ERROR 0.31 0.28 0.04 0.09 0.03 0.15 0.14 0.18
ZERO POINT ENERGY: 31.95 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
87% ( 27.7) 6% ( 662.6) 4% ( 819.9)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 1.063 62.662
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.48
FREQ: 68.065 142.897 297.493 301.123 637.787 661.898 803.995 811.967
ERROR 0.20 0.13 0.08 0.04 0.13 0.14 0.09 0.11
FREQ: 936.712 950.840 1583.423 2178.402 2562.837 3387.589 3411.403 3464.924
ERROR 0.31 0.10 0.04 0.09 0.03 0.16 0.14 0.19
ZERO POINT ENERGY: 31.83 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.1068D+05 2861.03495 15.26704 28.03476
ROT. 0.1419D+06 888.30522 2.98089 26.55573
INT. 0.1516D+10 3749.34017 18.24793 54.59050
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5229.84887 23.21608 93.18514
IRC LENGTH= 2.4449 ANGSTROMS. ENERGY= 93.8447 KCAL/MOLE.
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 C
2 C 4.74751 * 1
3 C 1.19581 * 51.69307 * 2 1
4 O 3.24425 * 149.86589 * -0.00000 * 3 2 1
5 N 1.16754 * 65.04629 * 0.00000 * 1 2 3
6 H 1.06101 * 114.47639 * -180.00000 * 1 2 3
7 H 1.06013 * 128.58978 * -180.00000 * 2 1 5
8 H 1.06470 * 179.69280 * -0.00000 * 3 2 1
MOMENTS OF INERTIA (CM-1): 5.50932D-02 6.50319D-02 3.60493D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 0.000 0.000 0.000 0.000 24.459 64.138
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.46
FREQ: 69.824 141.279 297.305 300.856 662.065 662.917 812.136 819.525
ERROR 0.21 0.12 0.08 0.07 0.14 0.13 0.11 0.10
FREQ: 937.006 953.194 1584.106 2178.468 2563.063 3395.339 3412.556 3466.017
ERROR 0.31 0.28 0.04 0.09 0.03 0.15 0.14 0.18
ZERO POINT ENERGY: 31.94 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
87% ( 24.5) 7% ( 662.9) 4% ( 819.5)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 1.186 64.138
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.46
FREQ: 69.751 140.720 297.305 300.838 637.215 662.065 805.583 812.136
ERROR 0.20 0.13 0.08 0.04 0.13 0.14 0.09 0.11
FREQ: 937.006 950.141 1583.142 2178.467 2562.813 3386.414 3410.592 3464.948
ERROR 0.31 0.10 0.04 0.09 0.02 0.16 0.14 0.19
ZERO POINT ENERGY: 31.83 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.9305D+04 2859.46560 15.26711 27.75576
ROT. 0.1470D+06 888.30522 2.98089 26.62613
INT. 0.1368D+10 3747.77082 18.24800 54.38189
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5228.27952 23.21615 92.97652
WHAO ... CONVERGENCE ACHIEVED
ITE 458 ENERGY= 9.3828D+01 RMS GRADIENT= 9.98D-02
INTEGRATED PATH LENGTH= 2.4760D+00 GRADIENT CALLS= 1256
COORD= -2.05140 -0.71103 -0.00016 2.71675 -1.07806 -0.00102 2.03929
-0.09266 -0.00040 -0.88146 1.32569 0.00077 -1.46897 0.30085
0.00030 -2.57329 -1.63482 -0.00058 3.32154 -1.94874 -0.00158
1.43159 0.78159 0.00016
GRAD.= 0.29 -0.10 -0.00 -0.28 -0.06 0.00 -0.11
0.06 0.00 -0.06 0.12 0.00 0.15 -0.01
-0.00 0.04 -0.02 -0.00 -0.04 -0.01 -0.00
0.00 0.01 0.00
IRC LENGTH= 2.4760 ANGSTROMS. ENERGY= 93.8283 KCAL/MOLE. 
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 C
2 C 4.78226 * 1
3 C 1.19581 * 51.09002 * 2 1
4 O 3.24692 * 150.41007 * -0.00000 * 3 2 1
5 N 1.16754 * 64.47708 * 0.00000 * 1 2 3
6 H 1.06102 * 115.06200 * -180.00000 * 1 2 3
7 H 1.06013 * 129.18598 * -180.00000 * 2 1 5
8 H 1.06471 * 179.70434 * -0.00000 * 3 2 1
MOMENTS OF INERTIA (CM-1): 5.46773D-02 6.43548D-02 3.63601D-01
===> BEFORE ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1). 
FREQ: -0.000 -0.000 -0.000 -0.000 0.000 0.000 24.120 64.329
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.46
FREQ: 70.194 140.871 297.278 300.817 662.084 662.960 812.159 819.457
ERROR 0.21 0.13 0.08 0.07 0.14 0.13 0.11 0.10
FREQ: 937.046 952.981 1584.140 2178.480 2563.098 3395.329 3413.197 3466.030
ERROR 0.31 0.28 0.04 0.09 0.03 0.15 0.14 0.19
ZERO POINT ENERGY: 31.94 kcal/mole, ERROR: 0.002
PERCENT OF IRC IN NORMAL MODES:
87% ( 24.1) 7% ( 663.0) 4% ( 819.5)
===> AND AFTER ANNIHILATION OF IRC:
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1).
FREQ: -0.000 -0.000 -0.000 0.000 0.000 0.000 1.204 64.329
ERROR 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.46
FREQ: 70.106 140.324 297.278 300.800 637.209 662.084 805.705 812.159
ERROR 0.20 0.13 0.08 0.04 0.13 0.14 0.09 0.11
FREQ: 937.046 949.971 1583.117 2178.480 2562.831 3386.190 3411.243 3464.952
ERROR 0.31 0.10 0.04 0.09 0.03 0.16 0.14 0.19
ZERO POINT ENERGY: 31.83 kcal/mole, ERROR: 0.001
CALCULATED THERMODYNAMIC PROPERTIES 
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 18 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
298 VIB. 0.9116D+04 2859.21990 15.26727 27.71419
ROT. 0.1477D+06 888.30522 2.98089 26.63553
INT. 0.1347D+10 3747.52512 18.24816 54.34971
TRA. 0.5549D+27 1480.50870 4.96815 38.59464
TOT. 5228.03382 23.21631 92.94435
AM1 RHF SINGLET IRC=0.2 T=AUTO T.V.=1 GRADIENTS HMIN=0.00001 +
THERMO(298,298,0)
1,3 pericyclic addition (Fulminic Acid + Ethyne --> Isoxazole)
IRC evaluation every .2 Angs with Thermo
GEOMETRY OPTIMISED : GRADIENT NORM MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 93.828270 kcal 
= 392.671311 kJ
ELECTRONIC ENERGY = -2503.541535 eV
CORE-CORE REPULSION = 1555.974613 eV
TOTAL ENERGY = -947.566923 eV
GRADIENT NORM = 0.488764
RMS GRADIENT NORM = 0.099768
UNSTABLE MODE(S) = 0 ( ACCURATE )
IONISATION POTENTIAL = 10.637663 eV
MOLECULAR POINT GROUP = CS 0.100000
NO. OF FILLED LEVELS = 13 (OCC = 2)
MOLECULAR WEIGHT = 69.063
SCF CALCULATIONS = 2391
COMPUTATION TIME = 7.05 seconds
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 1 C CARTESIAN x -2.051404 0.294318 kcal/angstrom
2 1 C CARTESIAN y -0.711032 -0.101451 kcal/angstrom
3 1 C CARTESIAN z -0.000160 -0.000096 kcal/angstrom
4 2 C CARTESIAN x 2.716751 -0.281309 kcal/angstrom
5 2 C CARTESIAN y -1.078057 -0.059261 kcal/angstrom
6 2 C CARTESIAN z -0.001024 0.000007 kcal/angstrom
7 3 C CARTESIAN x 2.039294 -0.108658 kcal/angstrom
8 3 C CARTESIAN y -0.092659 0.059457 kcal/angstrom
9 3 C CARTESIAN z -0.000399 0.000047 kcal/angstrom
10 4 O CARTESIAN x -0.881457 -0.057799 kcal/angstrom
11 4 O CARTESIAN y 1.325690 0.123330 kcal/angstrom
12 4 O CARTESIAN z 0.000773 0.000074 kcal/angstrom
13 5 N CARTESIAN x -1.468967 0.148342 kcal/angstrom
14 5 N CARTESIAN y 0.300854 -0.006101 kcal/angstrom
15 5 N CARTESIAN z 0.000304 -0.000024 kcal/angstrom
16 6 H CARTESIAN x -2.573287 0.037861 kcal/angstrom
17 6 H CARTESIAN y -1.634824 -0.015942 kcal/angstrom
18 6 H CARTESIAN z -0.000584 -0.000014 kcal/angstrom
19 7 H CARTESIAN x 3.321542 -0.036257 kcal/angstrom
20 7 H CARTESIAN y -1.948744 -0.013775 kcal/angstrom
21 7 H CARTESIAN z -0.001577 -0.000002 kcal/angstrom
22 8 H CARTESIAN x 1.431587 0.003502 kcal/angstrom
23 8 H CARTESIAN y 0.781586 0.013743 kcal/angstrom
24 8 H CARTESIAN z 0.000157 0.000007 kcal/angstrom
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 C
2 C 4.78226 * 1
3 C 1.19581 * 51.09002 * 2 1
4 O 3.24692 * 150.41007 * -0.00000 * 3 2 1
5 N 1.16754 * 64.47708 * 0.00000 * 1 2 3
6 H 1.06102 * 115.06200 * -180.00000 * 1 2 3
7 H 1.06013 * 129.18598 * -180.00000 * 2 1 5
8 H 1.06471 * 179.70434 * -0.00000 * 3 2 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
CS 0.10000000
RHF EIGENVALUES
-41.60477 -35.39443 -32.85670 -22.49272 -20.44346 -18.67951 -17.77732 -17.76997
-15.20368 -11.34742 -11.33839 -10.64007 -10.63766 1.03921 1.04097 1.15542
2.19910 2.20899 3.80809 4.07816 5.35316 6.90533 8.16103
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.3020 4.3020
2 C -0.2380 4.2380
3 C -0.2131 4.2131
4 O -0.3311 6.3311
5 N 0.3247 4.6753
6 H 0.3100 0.6900
7 H 0.2148 0.7852
8 H 0.2348 0.7652
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. -1.897 -2.844 -0.001 3.419
HYBRID 0.117 0.093 0.000 0.149
SUM -1.780 -2.751 -0.001 3.277
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C -2.0514 -0.7110 -0.0002
2 C 2.7168 -1.0781 -0.0010
3 C 2.0393 -0.0927 -0.0004
4 O -0.8815 1.3257 0.0008
5 N -1.4690 0.3009 0.0003
6 H -2.5733 -1.6348 -0.0006
7 H 3.3215 -1.9487 -0.0016
8 H 1.4316 0.7816 0.0002
ATOMIC ORBITAL ELECTRON POPULATIONS
1.27370 1.02849 0.90919 1.09063 1.25995 0.99223 0.97556 1.01031
1.26766 0.98376 0.97198 0.98969 1.93785 1.54155 1.08700 1.76473
1.38154 1.10975 1.03937 1.14463 0.68998 0.78521 0.76522
FULL COMPUTATION TIME : 7.37 SECONDS
Process Info: 7.4u 0.4s 0:09 87%
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The first stage of T.V.=1 is to optimize the input geometry to a transition state using LTRD. |
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The heat of formation and other properties of the transition state. |
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The geometry of the transition state. |
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The second stage of T.V.=1 is to follow the 1st eigenvector of the transition state in the positive direction. |
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The information listed here describes the algorithms and criteria that will be used in the calculation. |
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The final geometry in the positive direction. Distance along intrinsic reaction coordinate is 0.9168 Angstroms. |
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Vibrational frequencies for the final geometry in the positive direction. |
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Thermodynamic properties for the final geometry in the positive direction. As requested, properties are only given at temperature 298 K. |
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The final properties and geometry from following the 1st eigenvector of the transition state in the positive direction. This geometry is reaction product, fulminic Acid + ethyne. |
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The third stage of T.V.=1 is to follow the 1st eigenvector of the transition state in the negative direction. |
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The final geometry in the negative direction. Distance along intrinsic reaction coordinate is 2.4760 Angstroms. |
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Vibrational frequencies for the final geometry in the negative direction. |
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Thermodynamic properties for the final geometry in the negative direction. As requested, properties are only given at temperature 298 K. |
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The final properties and geometry from following the 1st eigenvector of the transition state in the negative direction. This geometry is reactants, isoxazole. |
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| Two-Dimensional Grid Search |  |
PATH Calculation with Transition Vector |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||