| Chapter 23. Cartesian Frequencies and Thermodynamics (FORCE) | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 23. Cartesian Frequencies and Thermodynamics (FORCE) | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
This example illustrates a FORCE calculation and the generation of thermodynamic data for p-Xylene. Note that only those items different from or not present in the above examples will be described here.
am1 rhf singlet t=auto truste force rot=2 trans=2 print=1p-xylene Thermo with TRANS=2 to remove internal rotation of methyls C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.395052 1 0.000000 0 0.000000 0 1 0 0 C 1.396919 1 120.474038 1 0.000000 0 2 1 0 C 1.396919 1 119.051836 1 -0.106881 1 3 2 1 C 1.395052 1 120.474038 1 0.106881 1 4 3 2 C 1.396919 1 120.474038 1 0.108409 1 1 2 3 H 1.100167 1 119.542900 1 179.980911 1 1 6 5 H 1.100167 1 119.983003 1 -179.979770 1 2 1 6 H 1.100167 1 119.542900 1 -179.980911 1 4 3 2 H 1.100167 1 119.983003 1 179.979770 1 5 4 3 C 1.480664 1 120.472114 1 -179.388508 1 3 2 1 H 1.119254 1 109.937276 1 89.635686 1 11 3 2 H 1.116344 1 111.043245 1 -149.505323 1 11 3 2 H 1.116344 1 111.043245 1 -31.223306 1 11 3 2 C 1.480664 1 120.472114 1 -179.388508 1 6 1 2 H 1.116344 1 111.043245 1 -149.505323 1 15 6 1 H 1.116344 1 111.043245 1 -31.223306 1 15 6 1 H 1.119254 1 109.937276 1 89.635686 1 15 6 1 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
The keywords call for a frequency calculation (in Cartesians) along with the generation of thermodynamic data. Thermodynamic properties are computed automatically and not longer require a seperate keyword. By default, these properties are calculated at a range of temperatures, but the keyword THERMO(nnn,mmm,ooo) can still be used to set this range. In order to obtain correct results for the energy partition, the symmetry number for the point group must be given. The TS’s point group is C2h, requiring ROT=2. The keyword TRANS=2 was added to remove the low frequency internal rotational modes of the two methyl groups to insure good thermodynamic properties. |
|
|
This geometry was pre-optimized. If the geometry is not pre-optimized, then one of AMPAC’s geometry optimizers (energy minimizers: TRUSTE, EF, NEWTON, BFGS, DFP; gradient minimizers: TRUSTG, TS, or LTRD) should be specified along with FORCE, so that the geometry will be optimized just prior to computing frequencies. |
Timestamp: 2011-09-07-11-23-59-0000000CF8-win64
User Info: John Millam, Nahum,
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.0.1
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* TRUSTE - MINIMIZE ENERGY USING TRUST REGION METHOD
* FORCE - FORCE CALCULATION SPECIFIED
* ROT - SYMMETRY NUMBER OF 2 SPECIFIED
* TRANS= - 2 LOWEST VIBRATIONS TO BE DELETED FROM THERMO CALC.
* PRINT - PRINTOUT LEVEL IN OPTIMIZATION = 1
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
*******************************************************************************
AM1 RHF SINGLET T=AUTO TRUSTE FORCE ROT=2 TRANS=2 PRINT=1
p-xylene
Thermo with TRANS=2 to remove internal rotation of methyls
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 1.39505 * 1
3 C 1.39692 * 120.47404 * 2 1
4 C 1.39692 * 119.05184 * -0.10688 * 3 2 1
5 C 1.39505 * 120.47404 * 0.10688 * 4 3 2
6 C 1.39692 * 120.47404 * 0.10841 * 1 2 3
7 H 1.10017 * 119.54290 * 179.98091 * 1 6 5
8 H 1.10017 * 119.98300 * -179.97977 * 2 1 6
9 H 1.10017 * 119.54290 * -179.98091 * 4 3 2
10 H 1.10017 * 119.98300 * 179.97977 * 5 4 3
11 C 1.48066 * 120.47211 * -179.38851 * 3 2 1
12 H 1.11925 * 109.93728 * 89.63569 * 11 3 2
13 H 1.11634 * 111.04324 * -149.50532 * 11 3 2
14 H 1.11634 * 111.04324 * -31.22331 * 11 3 2
15 C 1.48066 * 120.47211 * -179.38851 * 6 1 2
16 H 1.11634 * 111.04324 * -149.50532 * 15 6 1
17 H 1.11634 * 111.04324 * -31.22331 * 15 6 1
18 H 1.11925 * 109.93728 * 89.63569 * 15 6 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C2h 0.10000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 21
** 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).
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.39505200 0.00000000 0.00000000
3 C 2.10349652 1.20394728 0.00000000
4 C 1.39505198 2.40789240 -0.00227798
5 C -0.00000002 2.40789238 -0.00227798
6 C -0.70844452 1.20394513 -0.00227798
7 H -0.54980085 -0.95293565 0.00033647
8 H 1.94485283 -0.95293458 0.00146658
9 H 1.94485281 3.36082805 -0.00261445
10 H -0.54980086 3.36082695 -0.00374456
11 C 3.58409788 1.20393442 -0.01361950
12 H 3.95605938 1.20293575 -1.06925825
13 H 3.98984501 2.09883206 0.51624029
14 H 3.98984504 0.31004093 0.51793256
15 C -2.18904588 1.20395803 0.01134152
16 H -2.59479301 2.09785153 -0.52021055
17 H -2.59479304 0.30906040 -0.51851826
18 H -2.56100738 1.20495674 1.06698027
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000055522
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00011813 0.00023443 0.00015381
ENERGY MINIMIZATION, TRUST REGION SCHEME IN 48 VARIABLES.
VERSION 2.3 (2006)
CYCLES LIMIT: 394 TOLERANCE ON GRADIENT COMPONENT: 0.100
TRUST RADIUS "RHO" AND BOUNDARIES: 0.00010 < 0.12000 < 0.50000
TRIAL HESSIAN FROM 2-BODY MODEL.
TRUSTE: CYCLE HEAT OF FORM. RMS-G MAX-G STEPSIZE RHO MOVE INDEX
TRUSTE: 0 6.967212 3.26D+00 1.14D+01 0.0000000 0.12000 0
TRUSTE: 1 6.876115 9.18D-01 2.25D+00 0.0684099 0.04125 QUADR 0
TRUSTE: 2 6.789101 1.12D-01 2.90D-01 0.0306113 0.03084 QUADR 0
TRUSTE: 3 6.788348 1.13D-01 5.65D-01 0.0040740 0.00298 QUADR 0
TRUSTE: 4 6.788050 6.87D-02 2.80D-01 0.0020085 0.00146 QUADR 0
TRUSTE: 5 6.787911 2.01D-02 5.69D-02 0.0013520 0.00111 QUADR 0
"FORCE" CALCULATION (RELEASE MARCH 1999)
HEAT OF FORMATION= 6.787911 kcal/mole
RMS GRADIENT NORM= 0.020074 kcal/mole/A
ORIENTATION OF MOLECULE IN FORCE CALCULATION:
NO. ATOM X Y Z NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000 2 6 1.3923 0.0000 0.0000
3 6 2.1021 1.2064 0.0000 4 6 1.3922 2.4128 -0.0002
5 6 -0.0001 2.4127 -0.0006 6 6 -0.7100 1.2063 0.0002
7 1 -0.5473 -0.9544 -0.0006 8 1 1.9396 -0.9544 0.0006
9 1 1.9396 3.3671 0.0004 10 1 -0.5476 3.3670 -0.0020
11 6 3.5826 1.2066 -0.0150 12 1 3.9535 1.2062 -1.0713
13 1 3.9883 2.1138 0.4967 14 1 3.9885 0.2998 0.4975
15 6 -2.1905 1.2062 0.0159 16 1 -2.5966 2.1131 -0.4961
17 1 -2.5965 0.2994 -0.4964 18 1 -2.5605 1.2059 1.0725
HESSIAN BUILT IN 48 INTERNAL COORDINATES DEFINED AS FOLLOW:
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 1.39226 * 1
3 C 1.39976 * 120.47200 * 2 1
4 C 1.39976 * 119.05275 * -0.00949 * 3 2 1
5 C 1.39227 * 120.47173 * -0.01162 * 4 3 2
6 C 1.39976 * 120.47857 * -0.00798 * 1 2 3
7 H 1.10017 * 119.68655 * 180.07604 * 1 6 5
8 H 1.10017 * 119.83561 * -180.04151 * 2 1 6
9 H 1.10017 * 119.68328 * -180.03572 * 4 3 2
10 H 1.10017 * 119.84041 * 180.07061 * 5 4 3
11 C 1.48058 * 120.47596 * -179.32578 * 3 2 1
12 H 1.11948 * 109.92899 * 89.63541 * 11 3 2
13 H 1.11782 * 111.00012 * -150.71948 * 11 3 2
14 H 1.11781 * 110.99864 * -30.01100 * 11 3 2
15 C 1.48057 * 120.47095 * -179.29315 * 6 1 2
16 H 1.11782 * 111.00140 * -150.70052 * 15 6 1
17 H 1.11782 * 111.00474 * -30.02331 * 15 6 1
18 H 1.11951 * 109.91191 * 89.63406 * 15 6 1
VIBRATIONAL FREQUENCIES AND ERRORS (CM-1),
REDUCED FORCE CONSTANTS (MILLIDYNES/ANGSTROMS),
DIPOLE DERIVATIVES (DEBYE/ANGSTROMS),
IR INTENSITIES (DEBYE**2/ANGSTROMS**2),
AND NORMAL MODES (CARTESIAN COORDINATES):
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 23.020 26.884 
ERROR : 0.000 0.000 0.000 0.000 0.000 0.000 0.043 0.040
F-CST : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00021 
DIP(X): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
DIP(Y): 0.000 0.000 0.000 0.000 0.000 0.000 0.068 -0.001
DIP(Z): 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
DIP TOT 0.000 0.000 0.000 0.000 0.000 0.000 0.068 0.001
IR ITEN 0.000 0.000 0.000 0.000 0.000 0.000 0.005 0.000 
1C (x) 0.0000 0.0000 0.0000 0.0000 -0.1130 0.0000 -0.0009 -0.0034
1C (y) -0.0496 0.0543 0.0451 -0.0121 0.0171 -0.0515 -0.0041 0.0028
1C (z) -0.0001 -0.0809 -0.0146 0.0773 -0.0005 -0.1156 0.0007 0.0337
2C (x) 0.0000 0.0000 0.0000 0.0000 -0.1130 0.0000 0.0008 -0.0035
2C (y) -0.0364 0.0806 0.0078 0.0192 -0.0171 -0.0447 -0.0042 -0.0027
2C (z) -0.0002 -0.0713 -0.0590 0.0197 -0.0005 -0.1308 0.0004 0.0338
3C (x) -0.0114 -0.0228 0.0324 -0.0272 -0.0833 -0.0059 0.0000 0.0000
3C (y) -0.0296 0.0940 -0.0112 0.0352 -0.0346 -0.0412 -0.0056 -0.0051
3C (z) -0.0663 -0.0373 -0.0824 -0.0301 0.0000 -0.0406 0.0000 0.0000
4C (x) -0.0229 -0.0456 0.0647 -0.0544 -0.0537 -0.0119 -0.0008 0.0035
4C (y) -0.0364 0.0806 0.0078 0.0192 -0.0171 -0.0447 -0.0042 -0.0027
4C (z) -0.1324 -0.0129 -0.0606 -0.0212 0.0005 0.0653 -0.0004 -0.0337
5C (x) -0.0229 -0.0456 0.0647 -0.0544 -0.0537 -0.0119 0.0009 0.0034
5C (y) -0.0496 0.0543 0.0451 -0.0122 0.0171 -0.0515 -0.0041 0.0028
5C (z) -0.1323 -0.0225 -0.0161 0.0363 0.0005 0.0805 -0.0007 -0.0337
6C (x) -0.0114 -0.0228 0.0324 -0.0272 -0.0834 -0.0059 0.0000 0.0000
6C (y) -0.0563 0.0408 0.0642 -0.0281 0.0346 -0.0550 -0.0055 0.0053
6C (z) -0.0662 -0.0565 0.0073 0.0861 0.0000 -0.0097 0.0000 0.0000
7H (x) 0.0090 0.0180 -0.0256 0.0215 -0.1365 0.0047 0.0018 -0.0087
7H (y) -0.0548 0.0439 0.0598 -0.0245 0.0306 -0.0542 -0.0057 0.0059
7H (z) 0.0523 -0.1077 0.0035 0.1161 -0.0008 -0.1872 0.0016 0.0602
8H (x) 0.0090 0.0180 -0.0256 0.0215 -0.1365 0.0047 -0.0021 -0.0086
8H (y) -0.0312 0.0909 -0.0069 0.0316 -0.0306 -0.0420 -0.0059 -0.0057
8H (z) 0.0521 -0.0907 -0.0759 0.0133 -0.0008 -0.2144 0.0004 0.0602
9H (x) -0.0319 -0.0637 0.0903 -0.0758 -0.0302 -0.0166 0.0021 0.0086
9H (y) -0.0312 0.0909 -0.0069 0.0316 -0.0306 -0.0420 -0.0059 -0.0058
9H (z) -0.1848 0.0139 -0.0787 -0.0600 0.0008 0.1368 -0.0004 -0.0602
10H (x) -0.0319 -0.0636 0.0902 -0.0759 -0.0302 -0.0166 -0.0018 0.0087
10H (y) -0.0549 0.0440 0.0598 -0.0245 0.0306 -0.0541 -0.0057 0.0059
10H (z) -0.1846 -0.0031 0.0008 0.0428 0.0008 0.1641 -0.0016 -0.0602
11C (x) -0.0114 -0.0227 0.0319 -0.0278 -0.0833 -0.0061 0.0000 0.0000
11C (y) -0.0164 0.1224 -0.0510 0.0683 -0.0709 -0.0327 0.0095 0.0038
11C (z) -0.0665 -0.0272 -0.1297 -0.0912 0.0000 -0.0568 0.0000 0.0000
12H (x) -0.0115 -0.0155 -0.0019 -0.0714 -0.0834 -0.0177 -0.0001 -0.0001
12H (y) -0.0708 0.1549 -0.0616 0.0587 -0.0797 0.0550 0.4330 0.3984
12H (z) -0.0665 -0.0246 -0.1416 -0.1066 0.0000 -0.0609 -0.0002 -0.0002
13H (x) -0.0200 -0.0434 0.0725 -0.0271 -0.0610 -0.0050 -0.0148 -0.0113
13H (y) 0.0155 0.1176 -0.0615 0.0861 -0.0811 -0.0723 -0.1843 -0.1783
13H (z) -0.1162 -0.0024 -0.1433 -0.1234 0.0003 0.0125 0.3566 0.3331
14H (x) -0.0028 -0.0091 0.0239 0.0138 -0.1056 0.0040 0.0149 0.0113
14H (y) 0.0155 0.1176 -0.0615 0.0861 -0.0811 -0.0723 -0.1846 -0.1786
14H (z) -0.0168 -0.0463 -0.1421 -0.0926 -0.0004 -0.1349 -0.3565 -0.3330
15C (x) -0.0114 -0.0229 0.0329 -0.0265 -0.0834 -0.0058 0.0000 0.0000
15C (y) -0.0695 0.0125 0.1039 -0.0612 0.0709 -0.0636 0.0094 -0.0041
15C (z) -0.0661 -0.0666 0.0546 0.1473 0.0000 0.0065 0.0000 0.0000
16H (x) -0.0201 -0.0366 0.0408 -0.0681 -0.0611 -0.0158 0.0143 -0.0116
16H (y) -0.1014 0.0172 0.1145 -0.0791 0.0811 -0.0240 -0.1783 0.1846
16H (z) -0.1157 -0.0475 0.0670 0.1487 0.0004 0.0846 -0.3451 0.3448
17H (x) -0.0029 -0.0023 -0.0078 -0.0273 -0.1056 -0.0069 -0.0143 0.0116
17H (y) -0.1014 0.0172 0.1145 -0.0791 0.0811 -0.0240 -0.1785 0.1847
17H (z) -0.0163 -0.0914 0.0682 0.1795 -0.0003 -0.0628 0.3451 -0.3447
18H (x) -0.0114 -0.0301 0.0666 0.0171 -0.0834 0.0058 0.0000 0.0000
18H (y) -0.0151 -0.0201 0.1145 -0.0516 0.0796 -0.1513 0.4194 -0.4128
18H (z) -0.0660 -0.0692 0.0664 0.1626 0.0000 0.0105 0.0001 -0.0001
FREQ : 126.751 298.652 310.114 371.872 417.562 504.343 507.775 658.973
ERROR : 0.047 0.066 0.040 0.220 0.106 0.048 0.100 0.190
F-CST : 0.00473 0.02627 0.02833 0.04073 0.05136 0.07493 0.07595 0.12791
DIP(X): 0.008 0.000 0.000 0.000 0.000 0.000 -0.011 0.000
DIP(Y): 0.000 0.000 0.117 -0.009 0.000 0.000 0.000 0.000
DIP(Z): 0.172 0.000 0.000 0.000 0.000 0.001 0.773 0.000
DIP TOT 0.172 0.000 0.117 0.009 0.000 0.001 0.773 0.000
IR ITEN 0.030 0.000 0.014 0.000 0.000 0.000 0.598 0.000
1C (x) -0.0006 0.0001 -0.0072 -0.0001 0.0483 -0.0081 -0.0017 0.0003
1C (y) -0.0001 -0.0009 -0.0582 0.0016 -0.0608 0.0568 -0.0005 -0.0026
1C (z) -0.0730 -0.0827 -0.0024 -0.1135 0.0015 -0.0039 0.0406 -0.0650
2C (x) -0.0006 -0.0001 0.0072 0.0000 0.0483 0.0081 -0.0017 -0.0003
2C (y) 0.0001 -0.0009 -0.0582 0.0015 0.0608 0.0569 0.0003 -0.0026
2C (z) -0.0730 0.0827 0.0023 0.1135 0.0017 0.0039 0.0406 0.0650
3C (x) -0.0006 -0.0015 0.0000 0.0000 0.0000 0.1094 -0.0003 -0.0044
3C (y) 0.0000 -0.0001 -0.0566 0.0010 0.0924 0.0000 0.0000 0.0000
3C (z) -0.0222 0.1128 -0.0002 0.0001 0.0000 -0.0004 -0.1478 -0.1243
4C (x) -0.0007 -0.0001 -0.0072 0.0000 -0.0483 0.0081 -0.0018 -0.0004
4C (y) -0.0001 0.0007 -0.0582 0.0014 0.0609 -0.0568 -0.0003 0.0026
4C (z) -0.0730 0.0828 -0.0025 -0.1135 -0.0017 0.0039 0.0406 0.0650
5C (x) -0.0007 0.0001 0.0072 0.0001 -0.0482 -0.0081 -0.0018 0.0003
5C (y) 0.0000 0.0007 -0.0582 0.0016 -0.0608 -0.0568 0.0005 0.0025
5C (z) -0.0730 -0.0828 0.0026 0.1135 -0.0014 -0.0039 0.0406 -0.0650
6C (x) -0.0006 0.0014 0.0000 0.0000 0.0000 -0.1094 -0.0001 0.0045
6C (y) 0.0000 -0.0001 -0.0566 0.0011 -0.0924 0.0000 -0.0001 0.0001
6C (z) -0.0222 -0.1128 0.0002 0.0000 0.0001 0.0001 -0.1478 0.1243
7H (x) -0.0006 -0.0008 -0.0057 0.0009 0.1213 0.0518 -0.0037 -0.0006
7H (y) -0.0001 -0.0003 -0.0581 0.0010 -0.1002 0.0201 0.0007 -0.0019
7H (z) -0.0888 -0.1533 -0.0074 -0.3073 0.0009 -0.0109 0.2625 -0.2847
8H (x) -0.0005 0.0008 0.0057 -0.0011 0.1214 -0.0518 -0.0037 0.0005
8H (y) 0.0001 -0.0003 -0.0580 0.0008 0.1003 0.0201 -0.0008 -0.0020
8H (z) -0.0888 0.1533 0.0073 0.3073 0.0016 0.0112 0.2624 0.2848
9H (x) -0.0006 0.0007 -0.0058 0.0012 -0.1213 -0.0518 -0.0038 0.0004
9H (y) -0.0001 0.0002 -0.0580 0.0008 0.1002 -0.0200 0.0009 0.0021
9H (z) -0.0888 0.1534 -0.0077 -0.3073 -0.0017 0.0112 0.2624 0.2846
10H (x) -0.0006 -0.0007 0.0057 -0.0010 -0.1213 0.0518 -0.0038 -0.0005
10H (y) 0.0000 0.0001 -0.0580 0.0012 -0.1002 -0.0201 -0.0005 0.0018
10H (z) -0.0888 -0.1533 0.0079 0.3073 -0.0010 -0.0109 0.2625 -0.2845
11C (x) 0.0012 -0.0041 0.0000 0.0000 0.0000 0.1335 0.0025 -0.0034
11C (y) 0.0000 0.0002 0.1329 -0.0031 -0.0854 0.0000 0.0000 0.0000
11C (z) 0.1368 -0.0622 0.0001 0.0000 0.0000 -0.0033 0.0043 -0.0136
12H (x) 0.1252 -0.1689 0.0003 -0.0001 -0.0001 0.1431 0.1749 0.1608
12H (y) 0.0001 0.0002 0.1641 -0.0023 -0.1314 0.0000 0.0000 0.0000
12H (z) 0.1811 -0.1227 0.0002 0.0000 0.0000 0.0007 0.0688 0.0489
13H (x) -0.0585 0.0739 -0.1369 0.0025 0.1419 0.1326 -0.0773 -0.0787
13H (y) -0.0004 0.0016 0.2146 -0.0048 -0.1666 0.0001 -0.0015 -0.0015
13H (z) 0.1855 -0.1291 -0.0303 0.0009 0.0232 -0.0033 0.0747 0.0541
14H (x) -0.0586 0.0744 0.1367 -0.0024 -0.1419 0.1325 -0.0775 -0.0789
14H (y) 0.0004 -0.0010 0.2146 -0.0048 -0.1666 -0.0001 0.0014 0.0014
14H (z) 0.1855 -0.1289 0.0306 -0.0010 -0.0232 -0.0034 0.0747 0.0541
15C (x) 0.0013 0.0041 0.0000 0.0000 0.0000 -0.1335 0.0027 0.0034
15C (y) 0.0000 0.0002 0.1329 -0.0033 0.0854 0.0000 0.0000 0.0000
15C (z) 0.1368 0.0622 -0.0001 0.0000 0.0000 0.0033 0.0042 0.0136
16H (x) -0.0584 -0.0739 0.1370 -0.0028 0.1419 -0.1327 -0.0770 0.0786
16H (y) 0.0004 0.0016 0.2146 -0.0051 0.1666 0.0001 0.0016 -0.0015
16H (z) 0.1856 0.1291 0.0302 -0.0010 0.0230 0.0036 0.0747 -0.0541
17H (x) -0.0585 -0.0744 -0.1368 0.0027 -0.1418 -0.1328 -0.0773 0.0788
17H (y) -0.0003 -0.0009 0.2146 -0.0051 0.1666 -0.0001 -0.0014 0.0014
17H (z) 0.1855 0.1290 -0.0306 0.0010 -0.0231 0.0036 0.0747 -0.0541
18H (x) 0.1253 0.1690 -0.0004 0.0000 -0.0001 -0.1427 0.1752 -0.1607
18H (y) 0.0000 0.0003 0.1641 -0.0025 0.1314 0.0000 0.0001 0.0000
18H (z) 0.1810 0.1225 -0.0002 0.0000 -0.0001 -0.0004 0.0686 -0.0487
FREQ : 676.302 842.020 852.802 887.030 969.833 986.725 1034.878 1036.060
ERROR : 0.074 0.054 0.056 0.144 0.090 0.133 0.063 0.080
F-CST : 0.13473 0.20884 0.21423 0.23177 0.27706 0.28679 0.31547 0.31619
DIP(X): 0.000 0.066 0.123 0.000 0.000 0.000 0.000 0.000
DIP(Y): 0.000 0.000 0.000 0.000 0.000 0.019 0.226 -0.007
DIP(Z): 0.000 -0.740 0.804 0.000 0.001 0.000 0.000 0.000
DIP TOT 0.000 0.743 0.814 0.000 0.001 0.019 0.226 0.007
IR ITEN 0.000 0.552 0.662 0.000 0.000 0.000 0.051 0.000
1C (x) 0.1067 -0.0612 -0.0593 0.0001 -0.0005 0.0000 -0.0012 -0.0239
1C (y) 0.0844 -0.0334 -0.0330 -0.0001 -0.0044 0.0006 0.0386 -0.1115
1C (z) 0.0001 0.0426 -0.0457 -0.0664 -0.0845 0.0891 -0.0001 0.0070
2C (x) 0.1067 -0.0612 -0.0593 0.0001 0.0005 0.0000 0.0010 0.0239
2C (y) -0.0844 0.0334 0.0330 0.0001 -0.0044 0.0006 0.0384 -0.1115
2C (z) 0.0001 0.0426 -0.0457 -0.0665 0.0844 -0.0890 0.0002 -0.0070
3C (x) 0.0000 0.0289 0.0300 0.0000 -0.0026 0.0000 -0.0007 -0.0240
3C (y) -0.0360 0.0000 0.0000 0.0005 0.0000 -0.0003 -0.0291 0.0009
3C (z) 0.0000 -0.0294 0.0406 0.0000 -0.0130 0.0000 0.0004 0.0111
4C (x) -0.1067 -0.0612 -0.0593 -0.0002 0.0005 -0.0001 0.0004 0.0239
4C (y) -0.0844 -0.0334 -0.0330 0.0001 0.0044 0.0005 0.0453 0.1088
4C (z) -0.0001 0.0426 -0.0458 0.0665 0.0845 0.0890 -0.0006 -0.0069
5C (x) -0.1067 -0.0612 -0.0593 -0.0002 -0.0005 0.0001 -0.0003 -0.0239
5C (y) 0.0844 0.0334 0.0329 0.0000 0.0043 0.0005 0.0456 0.1090
5C (z) -0.0001 0.0425 -0.0458 0.0664 -0.0845 -0.0891 0.0005 0.0068
6C (x) 0.0000 0.0289 0.0300 0.0000 0.0026 0.0000 0.0007 0.0241
6C (y) 0.0360 0.0000 0.0000 -0.0006 0.0000 -0.0003 -0.0292 0.0009
6C (z) 0.0000 -0.0294 0.0406 0.0000 0.0131 0.0000 -0.0003 -0.0111
7H (x) 0.0715 -0.0903 -0.0901 -0.0022 -0.0067 0.0042 0.0444 -0.1362
7H (y) 0.0988 -0.0142 -0.0135 0.0009 -0.0012 -0.0016 0.0115 -0.0474
7H (z) 0.0003 -0.2732 0.2799 0.4419 0.3601 -0.3922 0.0025 -0.0228
8H (x) 0.0715 -0.0902 -0.0902 -0.0024 0.0069 -0.0044 -0.0456 0.1360
8H (y) -0.0988 0.0142 0.0134 -0.0011 -0.0011 -0.0017 0.0107 -0.0475
8H (z) 0.0002 -0.2736 0.2801 0.4424 -0.3596 0.3916 -0.0027 0.0228
9H (x) -0.0716 -0.0902 -0.0902 0.0023 0.0068 0.0042 0.0538 0.1331
9H (y) -0.0988 -0.0142 -0.0134 -0.0011 0.0011 -0.0017 0.0138 0.0465
9H (z) -0.0002 -0.2733 0.2805 -0.4423 -0.3599 -0.3915 0.0041 0.0222
10H (x) -0.0716 -0.0903 -0.0903 0.0022 -0.0068 -0.0042 -0.0526 -0.1328
10H (y) 0.0987 0.0140 0.0135 0.0007 0.0014 -0.0014 0.0147 0.0469
10H (z) -0.0003 -0.2729 0.2804 -0.4418 0.3603 0.3920 -0.0038 -0.0223
11C (x) 0.0000 0.0842 0.0820 0.0001 0.0023 0.0000 0.0028 0.0896
11C (y) -0.0229 0.0000 0.0000 0.0007 0.0000 -0.0005 -0.0851 0.0028
11C (z) 0.0000 -0.0197 0.0143 0.0000 -0.0302 0.0000 -0.0003 -0.0075
12H (x) -0.0001 0.2358 -0.0349 0.0000 0.1839 -0.0002 0.0050 0.1504
12H (y) -0.0314 0.0000 0.0000 -0.0028 0.0000 -0.0009 0.1065 -0.0034
12H (z) 0.0000 0.0414 -0.0317 0.0000 0.0436 0.0000 0.0007 0.0187
13H (x) 0.0111 0.0273 0.1469 0.0033 -0.0783 -0.0024 -0.3889 0.1173
13H (y) -0.0330 -0.0041 0.0005 -0.0018 -0.0038 0.0000 0.1163 -0.0157
13H (z) 0.0045 0.0375 -0.0463 0.0010 0.0505 0.0007 -0.0039 -0.0004
14H (x) -0.0110 0.0272 0.1471 -0.0031 -0.0784 0.0024 0.3953 0.0915
14H (y) -0.0330 0.0041 -0.0005 -0.0018 0.0038 0.0000 0.1172 0.0081
14H (z) -0.0045 0.0375 -0.0463 -0.0010 0.0505 -0.0008 0.0039 -0.0006
15C (x) 0.0000 0.0843 0.0820 0.0001 -0.0023 0.0000 -0.0028 -0.0896
15C (y) 0.0229 0.0000 0.0000 -0.0008 0.0000 -0.0005 -0.0863 0.0026
15C (z) 0.0000 -0.0197 0.0142 0.0000 0.0302 0.0000 0.0002 0.0076
16H (x) 0.0110 0.0274 0.1468 0.0035 0.0781 0.0024 0.3941 -0.1162
16H (y) 0.0330 0.0042 -0.0005 0.0019 -0.0039 0.0000 0.1180 -0.0155
16H (z) 0.0045 0.0374 -0.0463 0.0010 -0.0506 -0.0007 0.0037 0.0003
17H (x) -0.0110 0.0274 0.1471 -0.0033 0.0785 -0.0024 -0.4006 -0.0924
17H (y) 0.0330 -0.0041 0.0004 0.0019 0.0038 0.0000 0.1187 0.0083
17H (z) -0.0045 0.0374 -0.0463 -0.0010 -0.0506 0.0008 -0.0036 0.0006
18H (x) -0.0001 0.2357 -0.0348 0.0001 -0.1842 0.0002 -0.0049 -0.1506
18H (y) 0.0315 0.0000 0.0000 0.0028 -0.0001 -0.0010 0.1079 -0.0033
18H (z) 0.0000 0.0412 -0.0316 0.0000 -0.0435 0.0000 -0.0006 -0.0186
FREQ : 1052.915 1076.779 1077.473 1119.985 1179.538 1234.565 1318.877 1327.397
ERROR : 0.083 0.094 0.073 0.375 0.120 0.136 0.319 0.525
F-CST : 0.32656 0.34153 0.34197 0.36949 0.40983 0.44896 0.51237 0.51902
DIP(X): 0.000 0.203 0.023 -0.024 0.000 0.000 0.000 -0.317
DIP(Y): -0.001 0.000 0.000 0.000 -0.109 0.000 0.000 0.000
DIP(Z): 0.000 -0.438 -0.050 -0.045 0.000 0.000 0.000 -0.003
DIP TOT 0.001 0.483 0.055 0.051 0.109 0.000 0.000 0.317
IR ITEN 0.000 0.233 0.003 0.003 0.012 0.000 0.000 0.100
1C (x) -0.0127 -0.0048 0.0030 0.0067 -0.0032 0.0033 0.0374 0.0219
1C (y) 0.0194 -0.0115 0.0091 0.0913 0.0353 -0.0313 -0.0293 -0.0651
1C (z) 0.0011 0.0185 0.0361 0.0018 -0.0005 -0.0007 0.0000 0.0002
2C (x) -0.0128 -0.0040 -0.0040 0.0067 0.0032 -0.0032 0.0374 0.0221
2C (y) -0.0196 0.0092 0.0116 -0.0913 0.0354 -0.0313 0.0293 0.0652
2C (z) 0.0012 0.0262 -0.0310 0.0018 0.0006 0.0007 0.0001 0.0002
3C (x) 0.0000 0.0043 0.0001 -0.0104 0.0000 0.0023 0.0000 0.0926
3C (y) 0.0042 0.0000 0.0000 0.0000 -0.0498 -0.0001 0.0561 -0.0001
3C (z) 0.0000 -0.0948 0.0759 -0.0065 0.0000 -0.0011 0.0000 -0.0002
4C (x) 0.0127 -0.0040 -0.0040 0.0067 -0.0032 -0.0033 -0.0374 0.0219
4C (y) -0.0200 -0.0092 -0.0116 0.0914 0.0353 0.0313 0.0293 -0.0651
4C (z) -0.0011 0.0262 -0.0309 0.0018 -0.0005 0.0007 -0.0001 0.0002
5C (x) 0.0127 -0.0048 0.0030 0.0067 0.0032 0.0033 -0.0374 0.0221
5C (y) 0.0192 0.0116 -0.0090 -0.0913 0.0353 0.0314 -0.0293 0.0651
5C (z) -0.0012 0.0185 0.0361 0.0019 0.0005 -0.0007 -0.0001 0.0002
6C (x) 0.0000 0.0042 0.0009 -0.0104 0.0000 -0.0023 0.0000 0.0927
6C (y) -0.0038 0.0000 0.0000 0.0000 -0.0499 -0.0002 -0.0561 -0.0001
6C (z) 0.0001 -0.0751 -0.0953 -0.0067 0.0000 0.0012 0.0000 -0.0002
7H (x) -0.0994 0.0145 0.0243 -0.2751 0.4098 0.4069 -0.3870 -0.2612
7H (y) 0.0671 -0.0221 -0.0032 0.2461 -0.2033 -0.2643 0.2121 0.1009
7H (z) -0.0031 -0.0812 -0.1037 -0.0093 0.0039 0.0043 -0.0020 -0.0016
8H (x) -0.0991 0.0195 -0.0200 -0.2751 -0.4099 -0.4073 -0.3868 -0.2608
8H (y) -0.0671 0.0222 0.0022 -0.2462 -0.2033 -0.2646 -0.2119 -0.1006
8H (z) -0.0033 -0.1026 0.0826 -0.0094 -0.0042 -0.0044 -0.0021 -0.0017
9H (x) 0.0986 0.0196 -0.0199 -0.2748 0.4102 -0.4072 0.3868 -0.2613
9H (y) -0.0673 -0.0223 -0.0023 0.2460 -0.2036 0.2646 -0.2120 0.1008
9H (z) 0.0032 -0.1026 0.0826 -0.0094 0.0042 -0.0045 0.0022 -0.0017
10H (x) 0.1000 0.0146 0.0244 -0.2753 -0.4099 0.4069 0.3867 -0.2611
10H (y) 0.0672 0.0222 0.0032 -0.2463 -0.2034 0.2645 0.2120 -0.1008
10H (z) 0.0034 -0.0812 -0.1036 -0.0093 -0.0039 0.0042 0.0020 -0.0017
11C (x) -0.0001 0.0063 -0.0123 0.0319 0.0000 0.0045 0.0000 -0.0497
11C (y) 0.0896 0.0000 0.0000 0.0000 0.0189 0.0000 -0.0194 0.0000
11C (z) 0.0000 0.0918 -0.0710 0.0081 0.0000 0.0034 0.0000 -0.0019
12H (x) -0.0003 -0.4699 0.3532 0.0096 -0.0001 0.0017 0.0000 -0.1633
12H (y) -0.1088 -0.0001 0.0000 0.0000 -0.0240 0.0000 0.0290 0.0002
12H (z) 0.0000 -0.1050 0.0801 -0.0022 0.0000 0.0004 0.0000 -0.0427
13H (x) 0.4029 0.2157 -0.1783 0.0620 0.0773 0.0042 -0.0674 -0.1752
13H (y) -0.1172 0.0113 -0.0074 0.0001 -0.0211 0.0092 0.0225 0.0381
13H (z) 0.0020 -0.1256 0.0985 -0.0206 -0.0016 -0.0149 -0.0069 0.0326
14H (x) -0.4030 0.2160 -0.1788 0.0618 -0.0773 0.0039 0.0674 -0.1755
14H (y) -0.1174 -0.0113 0.0074 -0.0001 -0.0211 -0.0093 0.0225 -0.0381
14H (z) -0.0021 -0.1256 0.0985 -0.0206 0.0016 -0.0148 0.0069 0.0329
15C (x) 0.0002 0.0034 0.0134 0.0319 0.0000 -0.0045 0.0000 -0.0496
15C (y) -0.0886 0.0000 0.0000 0.0000 0.0189 0.0001 0.0194 0.0001
15C (z) 0.0000 0.0733 0.0899 0.0083 0.0000 -0.0034 0.0000 -0.0019
16H (x) 0.3979 0.1699 0.2225 0.0623 -0.0772 -0.0043 -0.0672 -0.1755
16H (y) 0.1159 -0.0093 -0.0098 -0.0001 -0.0211 0.0092 -0.0225 -0.0382
16H (z) 0.0018 -0.1001 -0.1244 -0.0208 0.0017 0.0148 -0.0071 0.0326
17H (x) -0.3977 0.1698 0.2226 0.0620 0.0771 -0.0037 0.0673 -0.1755
17H (y) 0.1158 0.0094 0.0098 0.0002 -0.0211 -0.0094 -0.0225 0.0380
17H (z) -0.0017 -0.1001 -0.1244 -0.0208 -0.0016 0.0151 0.0069 0.0330
18H (x) 0.0002 -0.3779 -0.4507 0.0089 0.0000 -0.0016 0.0002 -0.1634
18H (y) 0.1075 0.0000 0.0000 0.0001 -0.0239 -0.0004 -0.0291 -0.0004
18H (z) 0.0000 -0.0839 -0.1015 -0.0024 0.0000 -0.0004 0.0001 -0.0426
FREQ : 1370.086 1380.825 1383.888 1384.634 1388.345 1432.643 1447.693 1531.761
ERROR : 0.114 0.527 0.204 0.313 0.181 0.175 0.197 0.104
F-CST : 0.55294 0.56164 0.56413 0.56474 0.56777 0.60458 0.61735 0.69113
DIP(X): 0.000 0.000 0.001 0.004 0.000 0.000 -0.023 0.000
DIP(Y): 0.019 0.002 0.003 -0.002 -0.341 0.000 0.000 0.002
DIP(Z): 0.000 0.000 -0.023 -0.328 0.002 0.000 0.078 0.000
DIP TOT 0.019 0.002 0.024 0.328 0.341 0.000 0.082 0.002
IR ITEN 0.000 0.000 0.001 0.107 0.116 0.000 0.007 0.000
1C (x) 0.0842 -0.0011 0.0049 0.0031 0.0711 0.0204 0.0117 -0.0658
1C (y) -0.0341 -0.0022 0.0039 -0.0071 -0.0281 0.0163 -0.0244 -0.0308
1C (z) 0.0000 0.0003 0.0002 0.0000 -0.0004 0.0000 0.0000 -0.0001
2C (x) -0.0842 0.0018 -0.0044 0.0031 -0.0711 -0.0204 0.0116 0.0659
2C (y) -0.0339 0.0032 0.0049 0.0062 -0.0281 0.0163 0.0245 -0.0307
2C (z) 0.0000 0.0002 -0.0002 0.0001 0.0004 0.0000 0.0000 0.0001
3C (x) 0.0001 0.0001 -0.0060 0.0071 0.0000 -0.0399 0.0185 0.1411
3C (y) 0.0755 -0.0026 -0.0003 0.0003 0.0629 0.0001 0.0000 -0.0004
3C (z) 0.0000 0.0000 0.0027 0.0024 0.0000 -0.0019 -0.0020 -0.0008
4C (x) 0.0843 -0.0017 -0.0052 0.0038 0.0711 -0.0200 0.0117 0.0667
4C (y) -0.0339 0.0032 -0.0045 -0.0065 -0.0281 -0.0164 -0.0245 0.0310
4C (z) 0.0001 -0.0002 -0.0002 0.0001 -0.0004 0.0000 0.0000 0.0001
5C (x) -0.0843 0.0010 0.0056 0.0024 -0.0711 0.0200 0.0116 -0.0666
5C (y) -0.0340 -0.0021 -0.0036 0.0068 -0.0282 -0.0164 0.0245 0.0311
5C (z) 0.0000 -0.0003 0.0002 0.0000 0.0004 0.0000 0.0000 -0.0001
6C (x) 0.0001 0.0001 0.0069 0.0062 0.0001 0.0398 0.0186 -0.1413
6C (y) 0.0757 0.0003 -0.0004 0.0003 0.0630 0.0000 0.0000 -0.0005
6C (z) 0.0000 0.0000 -0.0023 0.0027 -0.0001 0.0019 -0.0020 0.0009
7H (x) 0.0921 -0.0130 -0.0098 -0.0104 0.0753 0.0291 -0.0725 -0.0502
7H (y) -0.0392 0.0047 0.0124 0.0013 -0.0307 0.0135 0.0247 -0.0456
7H (z) -0.0004 -0.0015 0.0006 -0.0002 0.0006 0.0006 -0.0011 0.0006
8H (x) -0.0926 -0.0105 0.0079 -0.0124 -0.0754 -0.0290 -0.0725 0.0500
8H (y) -0.0393 -0.0038 0.0120 -0.0033 -0.0307 0.0135 -0.0245 -0.0458
8H (z) 0.0005 -0.0014 -0.0006 -0.0001 -0.0005 -0.0006 -0.0011 -0.0006
9H (x) 0.0918 0.0098 0.0073 -0.0117 0.0753 -0.0288 -0.0726 0.0494
9H (y) -0.0388 -0.0034 -0.0117 0.0031 -0.0307 -0.0135 0.0247 0.0468
9H (z) -0.0005 0.0014 -0.0006 -0.0001 0.0005 -0.0006 -0.0012 -0.0006
10H (x) -0.0918 0.0130 -0.0088 -0.0112 -0.0753 0.0289 -0.0727 -0.0496
10H (y) -0.0388 0.0049 -0.0120 -0.0016 -0.0308 -0.0135 -0.0247 0.0467
10H (z) 0.0004 0.0014 0.0006 -0.0002 -0.0006 0.0006 -0.0011 0.0006
11C (x) 0.0001 0.0001 -0.0244 -0.0245 0.0000 -0.0642 -0.1035 -0.0989
11C (y) -0.0399 0.0524 -0.0001 0.0002 0.0350 0.0000 0.0000 0.0001
11C (z) -0.0001 -0.0002 0.0525 0.0459 0.0002 -0.0099 -0.0072 -0.0008
12H (x) -0.0011 -0.0015 0.2993 0.2350 0.0010 0.2559 0.2381 0.0210
12H (y) 0.3442 -0.5141 0.0019 -0.0022 -0.3818 -0.0001 0.0001 -0.0001
12H (z) -0.0006 -0.0004 0.1293 0.1049 0.0005 0.0969 0.1013 0.0277
13H (x) 0.0499 -0.1584 -0.0054 -0.0381 -0.1633 0.3603 0.3212 0.0239
13H (y) 0.0587 -0.0594 0.2320 0.2130 -0.0261 -0.1904 -0.1756 -0.0377
13H (z) -0.1656 0.2686 -0.3946 -0.3395 0.2069 0.0234 0.0055 -0.0045
14H (x) -0.0511 0.1579 -0.0070 -0.0362 0.1626 0.3604 0.3210 0.0234
14H (y) 0.0592 -0.0578 -0.2321 -0.2136 -0.0283 0.1905 0.1757 0.0376
14H (z) 0.1673 -0.2651 -0.3923 -0.3417 -0.2099 0.0230 0.0054 -0.0046
15C (x) -0.0002 -0.0002 0.0207 -0.0277 0.0002 0.0644 -0.1034 0.0989
15C (y) -0.0410 -0.0521 -0.0006 0.0002 0.0342 0.0000 0.0000 0.0001
15C (z) 0.0001 0.0002 -0.0455 0.0529 -0.0007 0.0099 -0.0071 0.0007
16H (x) -0.0534 -0.1592 -0.0013 -0.0364 0.1609 -0.3609 0.3207 -0.0240
16H (y) 0.0596 0.0570 0.2002 -0.2440 -0.0232 -0.1909 0.1755 -0.0377
16H (z) 0.1707 0.2650 0.3447 -0.3941 -0.1995 -0.0233 0.0052 0.0046
17H (x) 0.0537 0.1594 0.0034 -0.0384 -0.1603 -0.3605 0.3207 -0.0233
17H (y) 0.0607 0.0588 -0.1991 0.2438 -0.0295 0.1910 -0.1755 0.0376
17H (z) -0.1729 -0.2681 0.3378 -0.3915 0.2097 -0.0235 0.0052 0.0044
18H (x) 0.0008 0.0012 -0.2630 0.2753 -0.0037 -0.2558 0.2377 -0.0209
18H (y) 0.3544 0.5126 0.0064 -0.0023 -0.3742 0.0004 -0.0001 0.0001
18H (z) 0.0005 0.0007 -0.1129 0.1220 -0.0017 -0.0967 0.1010 -0.0276
FREQ : 1560.493 1676.145 1762.735 1792.336 3044.097 3044.111 3057.951 3058.108
ERROR : 0.091 0.387 0.157 0.133 0.356 0.377 0.376 0.151
F-CST : 0.71730 0.82756 0.91528 0.94628 2.72958 2.72961 2.75448 2.75477
DIP(X): 0.000 0.603 0.001 0.000 0.021 -0.046 0.000 0.000
DIP(Y): -0.441 0.000 -0.001 0.000 -0.001 0.000 -0.216 0.176
DIP(Z): 0.000 -0.033 0.000 0.000 -0.109 0.244 0.000 0.000
DIP TOT 0.441 0.604 0.001 0.000 0.111 0.248 0.216 0.176
IR ITEN 0.194 0.365 0.000 0.000 0.012 0.062 0.047 0.031
1C (x) -0.0910 -0.0553 -0.0416 -0.1225 -0.0002 -0.0002 0.0007 0.0001
1C (y) -0.0433 0.0646 0.0811 0.0428 0.0000 0.0001 -0.0007 -0.0002
1C (z) 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000
2C (x) 0.0910 -0.0551 -0.0428 0.1222 0.0003 0.0000 0.0000 0.0007
2C (y) -0.0432 -0.0645 -0.0816 0.0421 0.0001 0.0000 0.0000 0.0007
2C (z) 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000
3C (x) 0.0006 0.1462 0.0007 -0.0863 -0.0011 0.0004 0.0000 0.0000
3C (y) 0.1261 -0.0004 0.1552 0.0007 0.0000 0.0000 0.0002 -0.0037
3C (z) 0.0000 -0.0005 0.0000 0.0003 0.0024 -0.0009 0.0000 0.0000
4C (x) -0.0905 -0.0552 0.0413 0.1226 0.0003 0.0000 0.0000 -0.0007
4C (y) -0.0429 0.0648 -0.0810 -0.0428 -0.0001 0.0000 0.0000 0.0007
4C (z) -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 0.0000
5C (x) 0.0903 -0.0554 0.0427 -0.1221 -0.0002 -0.0002 -0.0006 -0.0001
5C (y) -0.0431 -0.0648 0.0813 -0.0419 0.0000 -0.0001 -0.0007 -0.0002
5C (z) 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000
6C (x) -0.0004 0.1461 -0.0002 0.0861 0.0004 0.0011 0.0000 0.0000
6C (y) 0.1264 0.0002 -0.1548 -0.0009 0.0000 0.0000 0.0036 0.0006
6C (z) 0.0000 -0.0006 0.0000 -0.0004 -0.0009 -0.0024 0.0000 0.0000
7H (x) 0.0797 0.1286 0.0364 0.0290 0.0002 0.0001 0.0019 0.0005
7H (y) -0.1367 -0.0408 0.0218 -0.0354 0.0006 0.0007 0.0005 0.0008
7H (z) 0.0007 -0.0002 -0.0001 -0.0001 0.0000 -0.0001 0.0002 0.0000
8H (x) -0.0796 0.1286 0.0367 -0.0288 -0.0002 -0.0001 0.0000 0.0019
8H (y) -0.1366 0.0408 -0.0216 -0.0356 0.0010 -0.0001 -0.0006 -0.0006
8H (z) -0.0007 -0.0002 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0002
9H (x) 0.0799 0.1285 -0.0358 -0.0293 -0.0002 -0.0001 0.0000 -0.0019
9H (y) -0.1361 -0.0405 -0.0222 0.0356 -0.0009 0.0000 -0.0006 -0.0006
9H (z) 0.0007 -0.0002 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002
10H (x) -0.0796 0.1288 -0.0365 0.0288 0.0002 0.0001 -0.0019 -0.0004
10H (y) -0.1361 0.0410 0.0213 0.0358 -0.0006 -0.0008 0.0005 0.0007
10H (z) -0.0006 -0.0002 0.0001 -0.0001 0.0000 -0.0001 -0.0002 0.0000
11C (x) -0.0005 -0.0510 -0.0001 0.0156 -0.0002 0.0001 0.0000 0.0000
11C (y) -0.0211 0.0000 -0.0104 0.0000 0.0001 0.0000 0.0086 -0.0827
11C (z) 0.0000 -0.0003 0.0000 0.0003 0.0770 -0.0292 -0.0002 0.0001
12H (x) 0.0004 -0.0240 -0.0003 0.0140 0.2653 -0.1006 -0.0005 0.0002
12H (y) 0.0121 0.0001 0.0040 0.0001 -0.0002 0.0001 0.0045 -0.0434
12H (z) 0.0002 -0.0023 -0.0001 0.0073 -0.7128 0.2705 0.0013 -0.0004
13H (x) -0.0691 -0.0255 -0.0480 0.0113 -0.1276 0.0483 -0.0262 0.2569
13H (y) 0.0172 -0.0032 0.0177 -0.0010 -0.2814 0.1066 -0.0538 0.5277
13H (z) 0.0027 0.0051 0.0079 -0.0066 -0.1185 0.0449 -0.0331 0.3226
14H (x) 0.0698 -0.0257 0.0474 0.0117 -0.1271 0.0483 0.0271 -0.2573
14H (y) 0.0178 0.0031 0.0175 0.0012 0.2803 -0.1064 -0.0556 0.5280
14H (z) -0.0028 0.0052 -0.0078 -0.0066 -0.1181 0.0449 0.0339 -0.3234
15C (x) 0.0003 -0.0508 0.0000 -0.0156 0.0001 0.0002 0.0000 0.0000
15C (y) -0.0211 0.0000 0.0104 0.0001 0.0001 -0.0001 0.0827 0.0086
15C (z) 0.0000 -0.0003 0.0000 -0.0002 -0.0292 -0.0770 0.0000 0.0000
16H (x) 0.0695 -0.0258 -0.0475 -0.0117 0.0487 0.1269 0.2573 0.0267
16H (y) 0.0173 0.0030 -0.0175 -0.0012 -0.1072 -0.2797 -0.5277 -0.0548
16H (z) -0.0029 0.0052 0.0078 0.0067 0.0453 0.1176 0.3229 0.0335
17H (x) -0.0700 -0.0260 0.0477 -0.0113 0.0478 0.1275 -0.2573 -0.0266
17H (y) 0.0176 -0.0030 -0.0176 0.0009 0.1054 0.2809 -0.5277 -0.0546
17H (z) 0.0031 0.0053 -0.0080 0.0066 0.0442 0.1185 -0.3232 -0.0334
18H (x) -0.0003 -0.0244 0.0002 -0.0139 -0.1005 -0.2649 -0.0002 -0.0001
18H (y) 0.0117 -0.0001 -0.0039 -0.0001 0.0000 -0.0003 0.0434 0.0045
18H (z) -0.0002 -0.0024 0.0001 -0.0073 0.2707 0.7135 0.0006 0.0002
FREQ : 3148.209 3148.288 3182.761 3183.169 3190.706 3195.301
ERROR : 0.217 0.292 0.222 0.159 0.136 0.208
F-CST : 2.91948 2.91963 2.98392 2.98468 2.99884 3.00748
DIP(X): -0.219 0.112 -0.017 0.720 0.012 0.006
DIP(Y): -0.001 0.001 -0.004 0.023 -1.391 0.007
DIP(Z): 0.019 -0.009 0.000 0.002 0.000 0.000
DIP TOT 0.220 0.112 0.018 0.720 1.391 0.009
IR ITEN 0.048 0.013 0.000 0.519 1.936 0.000
1C (x) -0.0007 -0.0004 0.0208 -0.0193 0.0187 -0.0190
1C (y) 0.0006 0.0000 0.0330 -0.0326 0.0334 -0.0359
1C (z) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2C (x) -0.0001 0.0008 0.0203 -0.0189 -0.0195 0.0190
2C (y) -0.0003 0.0005 -0.0322 0.0321 0.0348 -0.0359
2C (z) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3C (x) 0.0018 -0.0058 0.0000 -0.0009 0.0000 0.0033
3C (y) 0.0000 0.0000 -0.0032 -0.0001 0.0010 0.0000
3C (z) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000
4C (x) 0.0000 0.0008 -0.0197 -0.0205 0.0190 0.0185
4C (y) 0.0004 -0.0005 -0.0312 -0.0347 0.0340 0.0350
4C (z) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5C (x) -0.0007 -0.0004 -0.0195 -0.0196 -0.0196 -0.0192
5C (y) -0.0006 0.0000 0.0308 0.0330 0.0349 0.0361
5C (z) 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001
6C (x) 0.0057 0.0019 0.0001 -0.0009 0.0000 -0.0033
6C (y) 0.0000 0.0000 0.0032 0.0001 0.0009 0.0000
6C (z) 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000
7H (x) 0.0006 0.0022 -0.2460 0.2334 -0.2329 0.2392
7H (y) -0.0002 0.0034 -0.4328 0.4107 -0.4051 0.4161
7H (z) 0.0002 0.0000 -0.0002 0.0002 -0.0002 0.0002
8H (x) -0.0012 -0.0017 -0.2401 0.2294 0.2422 -0.2397
8H (y) 0.0025 0.0016 0.4227 -0.4037 -0.4216 0.4169
8H (z) 0.0001 -0.0002 -0.0002 0.0002 0.0002 -0.0002
9H (x) -0.0020 -0.0015 0.2331 0.2487 -0.2366 -0.2329
9H (y) -0.0038 -0.0013 0.4102 0.4375 -0.4116 -0.4050
9H (z) 0.0001 -0.0002 0.0002 0.0002 -0.0002 -0.0002
10H (x) 0.0006 0.0017 0.2305 0.2367 0.2433 0.2411
10H (y) 0.0003 -0.0025 -0.4056 -0.4166 -0.4233 -0.4194
10H (z) 0.0002 0.0000 0.0005 0.0005 0.0005 0.0005
11C (x) 0.0129 -0.0400 0.0000 0.0003 0.0000 -0.0002
11C (y) 0.0000 0.0000 -0.0003 0.0000 0.0002 0.0000
11C (z) 0.0013 -0.0042 0.0000 0.0001 0.0000 -0.0001
12H (x) -0.0475 0.1474 0.0000 -0.0003 0.0002 -0.0011
12H (y) 0.0001 -0.0002 -0.0001 0.0000 0.0000 0.0000
12H (z) 0.1513 -0.4696 0.0000 0.0009 -0.0005 0.0029
13H (x) -0.0617 0.1917 0.0011 0.0000 -0.0004 -0.0014
13H (y) -0.1489 0.4628 0.0009 -0.0017 0.0003 -0.0014
13H (z) -0.0838 0.2605 0.0008 -0.0008 -0.0001 -0.0010
14H (x) -0.0617 0.1916 -0.0011 0.0000 0.0008 -0.0014
14H (y) 0.1488 -0.4622 0.0007 0.0017 -0.0005 0.0013
14H (z) -0.0839 0.2607 -0.0006 -0.0008 0.0005 -0.0009
15C (x) 0.0400 0.0129 0.0000 0.0003 0.0000 0.0001
15C (y) 0.0000 -0.0001 0.0003 0.0000 0.0002 0.0000
15C (z) 0.0043 0.0014 0.0000 0.0001 0.0000 0.0001
16H (x) -0.1920 -0.0619 0.0009 -0.0001 0.0007 0.0016
16H (y) 0.4629 0.1493 -0.0004 0.0019 -0.0004 -0.0018
16H (z) -0.2607 -0.0841 0.0005 -0.0009 0.0004 0.0012
17H (x) -0.1918 -0.0616 -0.0013 -0.0001 -0.0005 0.0016
17H (y) -0.4626 -0.1486 -0.0012 -0.0020 0.0000 0.0018
17H (z) -0.2607 -0.0837 -0.0009 -0.0009 -0.0002 0.0012
18H (x) -0.1468 -0.0472 -0.0001 -0.0004 0.0001 0.0012
18H (y) -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0000
18H (z) 0.4689 0.1510 0.0005 0.0011 -0.0003 -0.0033
ZERO POINT ENERGY: 99.01 kcal/mole, ERROR: 0.002 
NORMAL MODES (INTERNAL COORDINATES),
(b) FOR BOND, (a) FOR ANGLE, (t) FOR TWIST ANGLE:
FREQ : 0.000 0.000 0.000 0.000 0.000 0.000 23.020 26.884
2C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000
3C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0003
3C (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010
4C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0003
4C (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4C (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000
5C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000
5C (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010
5C (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000
6C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0004
6C (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010
6C (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000
7H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001
7H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0025
7H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0002
8H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001
8H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0014
8H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0002
9H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001
9H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.0024
9H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002
10H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001
10H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0015
10H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0002
11C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11C (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0093
11C (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001
12H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3989 0.4006
13H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0006
13H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0090
13H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3910 0.3927
14H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0006
14H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0090
14H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3910 0.3927
15C (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15C (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0097
15C (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001
16H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0006
16H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0093
16H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3775 -0.4056
17H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0006
17H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0093
17H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3775 -0.4056
18H (b) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
18H (a) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
18H (d) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3852 -0.4138
FREQ : 126.751 298.652 310.114 371.872 417.562 504.343 507.775 658.973
2C (b) 0.0000 -0.0001 0.0144 0.0001 0.0000 0.0162 0.0000 -0.0007
3C (b) 0.0000 0.0000 -0.0023 -0.0004 0.0027 0.0024 0.0005 0.0002
3C (a) 0.0002 -0.0011 -0.0050 0.0001 0.0462 0.0830 0.0016 -0.0035
4C (b) 0.0000 0.0000 0.0023 0.0004 -0.0028 0.0024 0.0005 0.0002
4C (a) -0.0001 0.0023 0.0000 0.0000 0.0000 -0.1660 -0.0020 0.0069
4C (d) -0.0830 0.0889 0.0040 0.1891 0.0001 0.0135 0.3077 0.4178
5C (b) 0.0000 -0.0002 -0.0144 -0.0001 0.0000 0.0162 0.0000 -0.0006
5C (a) 0.0002 -0.0011 0.0050 0.0000 -0.0463 0.0829 0.0016 -0.0035
5C (d) 0.0830 -0.0890 0.0042 0.1892 0.0003 -0.0135 -0.3077 -0.4177
6C (b) 0.0000 0.0000 -0.0023 -0.0004 -0.0027 0.0024 -0.0005 0.0002
6C (a) -0.0002 -0.0012 -0.0050 0.0001 -0.0463 0.0830 -0.0017 -0.0035
6C (d) 0.0000 -0.0901 -0.0081 -0.3799 -0.0004 -0.0134 0.0001 -0.4237
7H (b) 0.0000 -0.0001 -0.0009 0.0001 -0.0022 0.0021 -0.0001 0.0000
7H (a) 0.0002 0.0002 0.0061 0.0009 0.0343 -0.0192 -0.0010 0.0026
7H (d) 0.0575 0.0496 0.0033 0.1088 0.0018 0.0104 -0.3842 0.3825
8H (b) 0.0000 -0.0001 -0.0008 0.0001 0.0022 0.0021 0.0001 0.0000
8H (a) 0.0000 0.0010 -0.0011 -0.0010 -0.0119 -0.0638 -0.0027 0.0009
8H (d) -0.0256 -0.0508 -0.0074 -0.2996 0.0013 -0.0110 -0.0763 -0.3886
9H (b) 0.0000 0.0000 0.0009 -0.0001 -0.0022 0.0021 0.0001 0.0000
9H (a) -0.0002 0.0002 -0.0061 -0.0010 0.0343 -0.0191 0.0011 0.0026
9H (d) 0.0575 -0.0497 0.0034 0.1089 -0.0014 -0.0111 -0.3840 -0.3826
10H (b) 0.0000 -0.0001 0.0009 -0.0001 0.0022 0.0021 -0.0001 0.0000
10H (a) 0.0000 0.0010 0.0011 0.0010 -0.0120 -0.0638 0.0027 0.0010
10H (d) -0.0256 0.0509 -0.0075 -0.2996 -0.0019 0.0110 -0.0764 0.3884
11C (b) 0.0002 -0.0008 0.0000 0.0000 0.0000 0.0241 0.0012 -0.0001
11C (a) 0.0003 -0.0019 0.1231 -0.0016 -0.1613 0.0830 0.0032 -0.0014
11C (d) -0.1247 0.2750 0.0046 0.1892 -0.0009 0.0092 -0.1192 0.0215
12H (b) -0.0007 0.0024 0.0000 0.0000 0.0000 -0.0005 -0.0037 -0.0045
12H (a) 0.0101 -0.0386 0.0001 0.0000 0.0000 0.0110 0.0617 0.0821
12H (d) 0.0212 -0.0945 -0.0150 0.0958 0.0022 0.0014 0.2165 0.2010
13H (b) 0.0003 -0.0012 0.0026 0.0000 -0.0038 -0.0003 0.0020 0.0025
13H (a) -0.0047 0.0175 -0.0205 0.0000 0.0326 -0.0017 -0.0271 -0.0367
13H (d) 0.0255 -0.1106 -0.0392 0.0951 0.0385 0.0018 0.2409 0.2325
14H (b) 0.0003 -0.0012 -0.0026 0.0000 0.0038 -0.0003 0.0021 0.0025
14H (a) -0.0047 0.0176 0.0204 0.0000 -0.0327 -0.0017 -0.0272 -0.0368
14H (d) 0.0168 -0.0784 -0.0392 0.0951 0.0385 0.0009 0.1921 0.1695
15C (b) -0.0002 -0.0008 0.0000 0.0000 0.0000 0.0241 -0.0012 -0.0001
15C (a) -0.0003 -0.0019 0.1231 -0.0019 0.1612 0.0830 -0.0033 -0.0014
15C (d) 0.1247 0.2751 0.0045 0.1892 0.0012 0.0095 0.1191 0.0216
16H (b) -0.0003 -0.0012 0.0026 0.0000 0.0038 -0.0003 -0.0020 0.0025
16H (a) 0.0047 0.0175 -0.0205 0.0000 -0.0327 -0.0017 0.0271 -0.0367
16H (d) -0.0255 -0.1107 -0.0391 0.0951 -0.0383 0.0013 -0.2410 0.2324
17H (b) -0.0003 -0.0012 -0.0026 0.0000 -0.0038 -0.0003 -0.0021 0.0025
17H (a) 0.0047 0.0176 0.0205 0.0000 0.0327 -0.0016 0.0272 -0.0368
17H (d) -0.0169 -0.0784 -0.0391 0.0952 -0.0383 0.0005 -0.1922 0.1694
18H (b) 0.0007 0.0024 0.0000 0.0000 0.0000 -0.0005 0.0037 -0.0045
18H (a) -0.0101 -0.0386 0.0001 0.0000 0.0000 0.0109 -0.0617 0.0820
18H (d) -0.0212 -0.0945 -0.0149 0.0959 -0.0019 0.0009 -0.2165 0.2009
FREQ : 676.302 842.020 852.802 887.030 969.833 986.725 1034.878 1036.060
2C (b) 0.0000 0.0000 0.0000 0.0001 0.0011 0.0000 0.0022 0.0478
3C (b) -0.0123 0.0169 0.0168 0.0002 0.0022 -0.0008 -0.0591 0.0725
3C (a) -0.2045 0.1155 0.1144 0.0000 -0.0035 0.0003 0.0232 -0.0702
4C (b) 0.0124 0.0169 0.0168 -0.0002 0.0022 0.0007 0.0635 0.0687
4C (a) 0.0000 -0.1351 -0.1339 -0.0001 0.0070 -0.0001 0.0043 0.1389
4C (d) -0.0001 0.1178 -0.1413 -0.0001 0.3001 -0.1485 -0.0007 -0.0412
5C (b) 0.0000 0.0000 0.0000 -0.0001 0.0010 -0.0001 0.0007 0.0479
5C (a) 0.2045 0.1155 0.1143 0.0002 -0.0036 -0.0003 -0.0274 -0.0685
5C (d) 0.0000 -0.1178 0.1412 0.0000 -0.3002 -0.1483 0.0018 0.0410
6C (b) 0.0124 -0.0170 -0.0168 -0.0004 0.0022 -0.0008 -0.0594 0.0725
6C (a) 0.2045 -0.1155 -0.1144 0.0000 -0.0035 0.0003 0.0235 -0.0703
6C (d) 0.0000 -0.0001 0.0001 0.0002 -0.3045 0.2983 0.0001 0.0419
7H (b) 0.0050 -0.0020 -0.0018 0.0000 0.0001 0.0001 0.0008 0.0003
7H (a) -0.1175 0.0358 0.0340 -0.0023 -0.0027 0.0039 0.0249 -0.0472
7H (d) -0.0001 0.2725 -0.2709 -0.5867 -0.3864 0.5773 -0.0034 0.0167
8H (b) -0.0050 0.0020 0.0018 0.0000 0.0001 0.0001 0.0008 0.0003
8H (a) 0.0870 -0.0794 -0.0807 -0.0029 0.0067 -0.0047 -0.0491 0.1173
8H (d) -0.0002 0.3911 -0.4129 -0.5883 0.3826 -0.4278 0.0031 -0.0160
9H (b) 0.0050 0.0020 0.0018 0.0000 0.0001 -0.0001 -0.0007 0.0004
9H (a) -0.1175 -0.0359 -0.0338 -0.0026 -0.0028 -0.0039 -0.0286 -0.0456
9H (d) 0.0002 0.2724 -0.2717 0.5873 0.3863 0.5763 -0.0047 -0.0158
10H (b) -0.0050 -0.0020 -0.0018 0.0000 0.0001 -0.0001 -0.0008 0.0004
10H (a) 0.0871 0.0795 0.0807 -0.0024 0.0065 0.0045 0.0555 0.1140
10H (d) 0.0002 0.3903 -0.4134 0.5875 -0.3836 -0.4285 0.0037 0.0155
11C (b) 0.0000 0.0552 0.0523 0.0001 0.0051 -0.0001 0.0035 0.1138
11C (a) -0.0744 0.0682 0.0661 -0.0006 -0.0028 -0.0006 -0.0145 -0.0692
11C (d) -0.0005 -0.0075 0.0206 -0.0001 0.1541 -0.1485 0.0006 0.0015
12H (b) 0.0000 -0.0074 0.0047 0.0000 -0.0094 0.0000 -0.0002 -0.0045
12H (a) -0.0001 0.1389 -0.0947 0.0000 0.1864 -0.0001 0.0026 0.0708
12H (d) -0.0102 0.0629 -0.0827 -0.0586 0.0740 -0.0742 0.1952 -0.0274
13H (b) -0.0021 0.0021 -0.0038 -0.0005 0.0046 -0.0001 0.0197 -0.0017
13H (a) 0.0189 -0.0525 0.0554 0.0034 -0.0853 -0.0023 -0.4151 0.0223
13H (d) 0.0114 0.1096 -0.1271 -0.0530 0.1462 -0.0735 -0.1094 -0.0019
14H (b) 0.0021 0.0021 -0.0038 0.0004 0.0046 0.0001 -0.0197 -0.0004
14H (a) -0.0190 -0.0525 0.0556 -0.0034 -0.0854 0.0024 0.4156 -0.0050
14H (d) 0.0114 0.0161 -0.0385 -0.0530 0.0019 -0.0734 -0.1106 -0.0330
15C (b) 0.0000 -0.0553 -0.0523 -0.0001 0.0051 -0.0001 0.0035 0.1139
15C (a) 0.0744 -0.0682 -0.0661 0.0006 -0.0027 -0.0006 -0.0152 -0.0694
15C (d) 0.0006 0.0076 -0.0208 -0.0001 0.1541 -0.1485 0.0005 0.0015
16H (b) 0.0021 -0.0021 0.0038 0.0005 0.0046 -0.0001 0.0199 -0.0017
16H (a) -0.0190 0.0523 -0.0553 -0.0035 -0.0852 -0.0023 -0.4208 0.0212
16H (d) -0.0115 -0.1094 0.1270 0.0529 0.1464 -0.0736 -0.1110 -0.0020
17H (b) -0.0021 -0.0021 0.0038 -0.0005 0.0046 0.0001 -0.0200 -0.0005
17H (a) 0.0189 0.0524 -0.0556 0.0035 -0.0856 0.0024 0.4213 -0.0040
17H (d) -0.0115 -0.0161 0.0385 0.0529 0.0021 -0.0735 -0.1120 -0.0332
18H (b) 0.0000 0.0074 -0.0046 0.0000 -0.0094 0.0000 -0.0001 -0.0045
18H (a) 0.0000 -0.1386 0.0946 0.0000 0.1866 -0.0001 0.0024 0.0709
18H (d) 0.0101 -0.0627 0.0827 0.0585 0.0741 -0.0743 0.1979 -0.0270
FREQ : 1052.915 1076.779 1077.473 1119.985 1179.538 1234.565 1318.877 1327.397
2C (b) -0.0001 0.0008 -0.0069 0.0000 0.0065 -0.0065 0.0000 0.0002
3C (b) 0.0270 -0.0038 -0.0080 0.0700 -0.0751 0.0297 0.0041 -0.0205
3C (a) -0.0288 0.0233 0.0085 -0.1749 0.0289 -0.0079 0.0094 0.1606
4C (b) -0.0273 -0.0037 -0.0080 0.0701 0.0750 0.0299 -0.0041 -0.0201
4C (a) -0.0002 -0.0168 -0.0134 0.0873 0.0000 0.0158 0.0000 -0.1342
4C (d) 0.0001 0.2041 -0.2305 0.0135 0.0010 0.0041 0.0000 0.0007
5C (b) -0.0001 0.0008 -0.0070 0.0000 -0.0065 -0.0067 0.0000 -0.0002
5C (a) 0.0291 0.0233 0.0086 -0.1749 -0.0288 -0.0079 -0.0094 0.1607
5C (d) -0.0001 -0.2041 0.2305 -0.0134 0.0008 -0.0040 0.0000 -0.0007
6C (b) -0.0264 0.0054 -0.0068 -0.0700 -0.0750 0.0296 -0.0041 0.0201
6C (a) 0.0286 -0.0246 0.0028 0.1748 0.0288 -0.0078 -0.0094 -0.1607
6C (d) -0.0002 -0.0292 0.2542 0.0002 -0.0018 -0.0042 -0.0001 0.0000
7H (b) 0.0018 -0.0004 0.0002 0.0059 0.0015 0.0014 0.0018 -0.0031
7H (a) -0.0906 0.0296 0.0177 -0.3358 0.4047 0.4315 -0.4766 -0.2312
7H (d) 0.0055 0.0289 0.0402 0.0046 -0.0050 -0.0036 0.0021 0.0016
8H (b) -0.0018 0.0003 0.0002 -0.0059 0.0015 0.0014 -0.0018 0.0031
8H (a) -0.0615 0.0095 -0.0188 -0.1611 -0.4337 -0.4241 -0.4857 -0.3916
8H (d) 0.0056 0.2125 -0.0093 0.0189 0.0046 0.0040 0.0025 0.0025
9H (b) 0.0018 0.0003 0.0002 -0.0060 -0.0015 0.0014 0.0018 0.0031
9H (a) -0.0901 -0.0328 0.0100 0.3356 -0.4052 0.4318 -0.4764 0.2312
9H (d) -0.0055 0.0372 -0.0326 0.0048 -0.0052 0.0037 -0.0022 0.0016
10H (b) -0.0018 -0.0004 0.0002 0.0059 -0.0015 0.0014 -0.0018 -0.0031
10H (a) -0.0624 -0.0052 -0.0206 0.1612 0.4337 -0.4236 -0.4857 0.3919
10H (d) -0.0058 0.2049 0.0571 0.0186 0.0044 -0.0038 -0.0024 0.0025
11C (b) -0.0002 0.0001 -0.0109 0.0422 0.0000 0.0022 0.0000 -0.1423
11C (a) 0.0570 0.0102 0.0052 -0.0435 0.0753 -0.0078 -0.0838 0.0672
11C (d) 0.0004 -0.1397 0.0594 -0.0121 0.0014 -0.0024 -0.0006 0.0030
12H (b) 0.0000 0.0279 -0.0215 0.0024 0.0000 0.0018 0.0000 0.0008
12H (a) -0.0002 -0.5855 0.4521 -0.0321 -0.0001 -0.0062 0.0001 -0.1057
12H (d) -0.2086 0.1744 -0.1472 0.0135 -0.0577 0.0034 0.0652 -0.0016
13H (b) -0.0207 -0.0143 0.0113 -0.0022 -0.0051 -0.0010 0.0064 0.0011
13H (a) 0.4434 0.2700 -0.2136 0.0348 0.1162 0.0017 -0.1111 -0.1220
13H (d) 0.1149 -0.0524 0.0294 -0.0136 0.0270 -0.0172 -0.0352 0.0085
14H (b) 0.0207 -0.0143 0.0113 -0.0022 0.0051 -0.0010 -0.0064 0.0011
14H (a) -0.4433 0.2703 -0.2142 0.0347 -0.1162 0.0014 0.1111 -0.1224
14H (d) 0.1151 0.4009 -0.3234 0.0406 0.0270 0.0240 -0.0352 -0.0125
15C (b) -0.0002 0.0023 -0.0106 -0.0421 0.0000 0.0021 0.0001 0.1423
15C (a) -0.0566 -0.0111 0.0027 0.0434 0.0753 -0.0076 0.0837 -0.0670
15C (d) -0.0004 0.1226 0.0894 0.0124 0.0014 -0.0025 0.0006 -0.0030
16H (b) 0.0205 0.0114 0.0143 0.0022 -0.0051 -0.0010 -0.0064 -0.0012
16H (a) -0.4379 -0.2148 -0.2693 -0.0354 0.1161 0.0020 0.1108 0.1225
16H (d) -0.1135 0.0443 0.0404 0.0136 0.0269 -0.0170 0.0354 -0.0083
17H (b) -0.0205 0.0114 0.0143 0.0022 0.0051 -0.0010 0.0064 -0.0011
17H (a) 0.4380 -0.2147 -0.2695 -0.0350 -0.1160 0.0011 -0.1109 0.1223
17H (d) -0.1134 -0.3172 -0.4056 -0.0414 0.0270 0.0244 0.0352 0.0126
18H (b) 0.0000 -0.0223 -0.0272 -0.0024 0.0000 0.0018 0.0000 -0.0008
18H (a) -0.0001 0.4680 0.5730 0.0330 -0.0001 -0.0064 -0.0002 0.1057
18H (d) 0.2063 -0.1364 -0.1827 -0.0137 -0.0576 0.0029 -0.0653 0.0014
FREQ : 1370.086 1380.825 1383.888 1384.634 1388.345 1432.643 1447.693 1531.761
2C (b) -0.1684 0.0029 -0.0093 0.0001 -0.1422 -0.0408 -0.0002 0.1317
3C (b) 0.1371 -0.0058 -0.0053 -0.0031 0.1145 -0.0238 -0.0175 0.0643
3C (a) 0.0124 0.0049 0.0016 0.0142 0.0108 -0.0062 0.0483 0.0354
4C (b) -0.1370 0.0059 -0.0040 -0.0042 -0.1145 -0.0244 -0.0177 0.0648
4C (a) -0.0001 -0.0001 -0.0019 -0.0091 0.0000 0.0125 -0.0262 -0.0698
4C (d) 0.0000 0.0000 -0.0050 -0.0037 0.0007 0.0031 0.0033 0.0017
5C (b) 0.1686 -0.0027 -0.0108 0.0014 0.1421 -0.0400 0.0001 0.1333
5C (a) -0.0122 -0.0047 0.0017 0.0141 -0.0109 -0.0063 0.0482 0.0346
5C (d) -0.0001 0.0000 0.0050 0.0037 0.0008 -0.0031 -0.0033 -0.0017
6C (b) 0.1372 0.0015 -0.0047 0.0048 0.1146 -0.0239 0.0176 0.0644
6C (a) 0.0119 -0.0054 -0.0004 -0.0142 0.0107 -0.0060 -0.0482 0.0355
6C (d) 0.0001 0.0000 0.0048 -0.0003 -0.0014 -0.0032 0.0000 -0.0018
7H (b) 0.0005 0.0000 -0.0001 -0.0006 0.0002 -0.0019 -0.0007 0.0051
7H (a) -0.0035 -0.0110 -0.0157 -0.0098 -0.0062 0.0141 -0.0756 -0.0165
7H (d) 0.0005 0.0020 -0.0024 0.0023 -0.0015 0.0009 -0.0005 0.0000
8H (b) 0.0005 0.0000 0.0000 0.0006 0.0002 -0.0019 0.0007 0.0051
8H (a) -0.0092 -0.0167 0.0123 -0.0261 -0.0046 -0.0080 -0.1235 -0.0194
8H (d) -0.0005 0.0020 0.0025 -0.0020 0.0007 -0.0009 0.0029 -0.0001
9H (b) -0.0005 0.0000 0.0000 0.0006 -0.0002 -0.0019 0.0007 0.0051
9H (a) 0.0040 -0.0111 -0.0141 0.0120 0.0063 0.0145 0.0756 -0.0137
9H (d) 0.0007 -0.0020 0.0027 0.0020 -0.0013 -0.0009 -0.0005 0.0000
10H (b) -0.0005 0.0000 -0.0001 -0.0006 -0.0002 -0.0019 -0.0007 0.0051
10H (a) 0.0081 -0.0164 0.0158 0.0242 0.0044 -0.0083 0.1239 -0.0203
10H (d) -0.0004 -0.0020 -0.0028 -0.0017 0.0007 0.0009 0.0029 0.0000
11C (b) 0.0000 0.0000 -0.0188 -0.0320 0.0000 -0.0242 -0.1220 -0.2400
11C (a) -0.0657 0.0382 0.0012 0.0047 -0.0081 -0.0063 0.0131 0.0357
11C (d) -0.0004 0.0004 -0.0393 -0.0338 0.0005 0.0065 0.0051 0.0023
12H (b) -0.0001 -0.0001 0.0348 0.0303 0.0001 0.0053 0.0108 0.0128
12H (a) -0.0010 -0.0014 0.2620 0.2070 0.0008 0.3070 0.3243 0.1111
12H (d) 0.3933 -0.5517 0.0192 0.0129 -0.3888 -0.0018 -0.0011 -0.0010
13H (b) 0.0223 -0.0252 -0.0094 -0.0087 -0.0142 0.0147 0.0174 0.0122
13H (a) -0.0262 -0.1136 0.0424 0.0081 -0.1699 0.3985 0.3987 0.1130
13H (d) -0.1989 0.2826 -0.4760 -0.4165 0.1965 0.1218 0.0977 0.0158
14H (b) -0.0223 0.0253 -0.0095 -0.0085 0.0141 0.0147 0.0174 0.0122
14H (a) 0.0246 0.1127 0.0407 0.0099 0.1695 0.3988 0.3986 0.1119
14H (d) -0.2008 0.2784 0.5088 0.4492 0.2003 -0.1248 -0.0999 -0.0167
15C (b) 0.0004 0.0003 -0.0142 0.0345 -0.0001 -0.0245 0.1219 -0.2403
15C (a) -0.0667 -0.0370 0.0003 -0.0049 -0.0088 -0.0060 -0.0130 0.0359
15C (d) -0.0004 -0.0001 -0.0341 0.0390 0.0002 0.0065 -0.0051 0.0023
16H (b) 0.0228 0.0250 -0.0079 0.0098 -0.0139 0.0148 -0.0174 0.0122
16H (a) -0.0237 0.1156 0.0420 -0.0163 -0.1680 0.3993 -0.3982 0.1132
16H (d) -0.2042 -0.2777 -0.4146 0.4817 0.1880 0.1221 -0.0976 0.0158
17H (b) -0.0228 -0.0250 -0.0084 0.0099 0.0136 0.0148 -0.0174 0.0122
17H (a) 0.0227 -0.1164 0.0379 -0.0144 0.1684 0.3989 -0.3982 0.1118
17H (d) -0.2068 -0.2815 0.4379 -0.5144 0.2008 -0.1257 0.0998 -0.0169
18H (b) -0.0001 -0.0001 0.0302 -0.0349 0.0004 0.0052 -0.0108 0.0128
18H (a) -0.0009 -0.0012 0.2300 -0.2422 0.0032 0.3070 -0.3238 0.1110
18H (d) 0.4041 0.5492 0.0218 -0.0199 -0.3805 -0.0013 0.0009 -0.0007
FREQ : 1560.493 1676.145 1762.735 1792.336 3044.097 3044.111 3057.951 3058.108
2C (b) 0.1820 0.0002 -0.0012 0.2447 0.0004 0.0002 -0.0007 0.0005
3C (b) 0.1000 0.1573 0.2262 -0.1414 -0.0008 0.0002 0.0001 -0.0041
3C (a) -0.1169 0.0080 -0.1759 -0.1139 -0.0007 0.0001 0.0005 0.0018
4C (b) -0.0995 0.1583 -0.2242 -0.1435 -0.0008 0.0002 -0.0001 0.0041
4C (a) -0.0003 -0.2010 -0.0015 0.2263 0.0016 -0.0005 0.0000 0.0000
4C (d) 0.0001 0.0009 0.0000 -0.0006 -0.0037 0.0015 0.0000 0.0000
5C (b) -0.1808 0.0003 -0.0014 0.2447 0.0004 0.0002 0.0006 -0.0005
5C (a) 0.1171 0.0072 0.1771 -0.1122 -0.0007 0.0001 -0.0005 -0.0018
5C (d) 0.0001 -0.0009 -0.0001 0.0007 0.0037 -0.0015 0.0000 0.0000
6C (b) 0.1004 -0.1576 -0.2244 -0.1435 -0.0003 -0.0008 0.0040 0.0007
6C (a) -0.1174 -0.0080 0.1768 -0.1121 -0.0004 -0.0006 -0.0017 -0.0009
6C (d) -0.0001 0.0001 -0.0001 0.0007 0.0026 0.0012 -0.0001 0.0001
7H (b) -0.0039 -0.0001 0.0126 -0.0076 -0.0007 -0.0007 -0.0017 -0.0010
7H (a) 0.2941 0.2933 0.0284 0.2675 0.0004 0.0007 0.0016 0.0001
7H (d) -0.0007 0.0000 0.0001 0.0000 -0.0007 -0.0019 -0.0003 -0.0001
8H (b) -0.0039 0.0001 -0.0125 -0.0077 -0.0010 0.0001 0.0006 0.0017
8H (a) -0.1769 0.2851 0.2067 -0.1537 0.0000 0.0000 -0.0008 -0.0002
8H (d) 0.0009 0.0007 -0.0001 0.0003 0.0008 0.0019 0.0000 -0.0003
9H (b) 0.0039 0.0000 0.0127 -0.0076 -0.0009 -0.0001 -0.0006 -0.0018
9H (a) -0.2938 -0.2928 0.0268 0.2682 0.0008 -0.0002 -0.0003 0.0016
9H (d) -0.0007 -0.0001 -0.0001 0.0002 0.0019 -0.0007 0.0000 0.0003
10H (b) 0.0039 0.0000 -0.0126 -0.0077 -0.0007 -0.0007 0.0017 0.0009
10H (a) 0.1759 -0.2862 0.2061 -0.1535 0.0000 -0.0001 -0.0001 -0.0008
10H (d) 0.0008 0.0007 0.0000 -0.0003 -0.0019 0.0007 0.0002 0.0001
11C (b) -0.0011 -0.1971 -0.0008 0.1019 0.0001 0.0000 0.0000 0.0000
11C (a) -0.2164 0.1010 -0.1709 -0.1139 -0.0004 0.0001 0.0056 -0.0522
11C (d) -0.0014 0.0021 -0.0012 -0.0016 -0.0583 0.0222 0.0002 -0.0005
12H (b) 0.0001 0.0108 0.0000 -0.0072 0.8331 -0.3161 -0.0016 0.0005
12H (a) 0.0008 0.0233 -0.0001 0.0000 -0.0603 0.0229 0.0002 0.0000
12H (d) 0.0696 -0.0017 0.0555 0.0019 0.0276 -0.0105 -0.0060 0.0569
13H (b) 0.0074 0.0091 0.0091 -0.0055 -0.3642 0.1379 -0.0752 0.7363
13H (a) -0.1547 0.0209 -0.1463 -0.0022 0.0299 -0.0113 0.0059 -0.0561
13H (d) -0.0333 0.0050 -0.0271 -0.0039 -0.0197 0.0075 0.0030 -0.0282
14H (b) -0.0073 0.0092 -0.0090 -0.0055 -0.3628 0.1377 0.0775 -0.7371
14H (a) 0.1562 0.0201 0.1459 -0.0010 0.0298 -0.0113 -0.0060 0.0562
14H (d) -0.0336 -0.0082 -0.0272 0.0070 0.0751 -0.0285 0.0028 -0.0281
15C (b) -0.0007 0.1969 -0.0001 0.1017 0.0000 0.0001 0.0000 0.0000
15C (a) -0.2169 -0.1008 0.1715 -0.1120 -0.0001 -0.0005 0.0523 0.0052
15C (d) -0.0014 -0.0021 0.0012 -0.0016 -0.0221 -0.0584 0.0004 0.0000
16H (b) 0.0073 -0.0092 -0.0089 -0.0056 -0.1388 -0.3620 -0.7366 -0.0765
16H (a) -0.1554 -0.0203 0.1456 -0.0009 0.0114 0.0298 0.0562 0.0057
16H (d) -0.0333 -0.0050 0.0271 -0.0036 -0.0074 -0.0197 0.0282 0.0029
17H (b) -0.0073 -0.0091 0.0090 -0.0054 -0.1363 -0.3638 0.7367 0.0762
17H (a) 0.1564 -0.0199 -0.1459 -0.0024 0.0112 0.0299 -0.0561 -0.0057
17H (d) -0.0333 0.0083 0.0271 0.0074 0.0285 0.0751 0.0283 0.0029
18H (b) 0.0000 -0.0108 0.0000 -0.0072 0.3163 0.8337 0.0007 0.0002
18H (a) 0.0007 -0.0228 -0.0003 0.0000 -0.0229 -0.0603 0.0000 0.0000
18H (d) 0.0692 0.0016 -0.0552 0.0013 0.0104 0.0278 -0.0568 -0.0058
FREQ : 3148.209 3148.288 3182.761 3183.169 3190.706 3195.301
2C (b) 0.0006 0.0012 -0.0005 0.0003 -0.0382 0.0380
3C (b) 0.0013 -0.0037 0.0146 -0.0186 -0.0193 0.0229
3C (a) 0.0004 -0.0035 -0.0698 0.0692 0.0252 -0.0228
4C (b) 0.0013 -0.0037 -0.0141 -0.0199 0.0188 0.0225
4C (a) -0.0020 0.0077 0.0007 -0.0474 -0.0006 0.0448
4C (d) -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001
5C (b) 0.0007 0.0012 -0.0002 -0.0010 0.0386 0.0377
5C (a) 0.0002 -0.0035 0.0668 0.0732 -0.0230 -0.0213
5C (d) 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0001
6C (b) -0.0038 -0.0011 -0.0152 0.0188 -0.0185 0.0230
6C (a) -0.0031 -0.0018 0.0704 -0.0696 0.0224 -0.0227
6C (d) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001
7H (b) 0.0001 -0.0042 0.5368 -0.5102 0.5056 -0.5205
7H (a) 0.0051 0.0020 -0.0232 0.0219 -0.0233 0.0219
7H (d) -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001
8H (b) -0.0030 -0.0022 -0.5242 0.5016 0.5261 -0.5215
8H (a) 0.0010 -0.0018 0.0472 -0.0477 -0.0010 0.0008
8H (d) -0.0001 0.0001 -0.0001 0.0001 0.0001 -0.0001
9H (b) -0.0046 -0.0018 0.5087 0.5436 -0.5137 -0.5068
9H (a) -0.0013 0.0052 -0.0220 -0.0234 0.0237 0.0213
9H (d) -0.0001 0.0001 0.0001 0.0001 -0.0001 -0.0001
10H (b) 0.0001 -0.0031 -0.5029 -0.5175 -0.5283 -0.5247
10H (a) -0.0021 -0.0002 0.0448 0.0499 0.0007 0.0016
10H (d) -0.0002 0.0000 0.0001 0.0001 0.0001 0.0001
11C (b) 0.0110 -0.0342 0.0000 0.0013 0.0000 -0.0034
11C (a) 0.0010 -0.0039 -0.0210 0.0228 0.0237 -0.0227
11C (d) -0.0011 0.0034 -0.0001 0.0001 0.0001 0.0000
12H (b) -0.1615 0.5012 0.0000 -0.0010 0.0005 -0.0031
12H (a) -0.0075 0.0232 0.0000 -0.0004 0.0000 0.0002
12H (d) 0.0005 -0.0017 -0.0002 -0.0003 -0.0004 0.0003
13H (b) -0.1868 0.5809 0.0017 -0.0019 -0.0001 -0.0020
13H (a) -0.0060 0.0185 0.0022 0.0005 -0.0008 -0.0005
13H (d) -0.0008 0.0026 0.0008 -0.0002 -0.0005 0.0002
14H (b) -0.1869 0.5804 -0.0015 -0.0019 0.0011 -0.0019
14H (a) -0.0060 0.0185 -0.0022 0.0003 0.0008 -0.0006
14H (d) 0.0019 -0.0059 0.0008 -0.0003 -0.0005 0.0003
15C (b) -0.0342 -0.0110 0.0000 -0.0012 0.0000 -0.0034
15C (a) -0.0038 -0.0015 0.0216 -0.0232 0.0228 -0.0227
15C (d) 0.0035 0.0011 0.0002 -0.0001 0.0001 0.0000
16H (b) 0.5812 0.1875 -0.0011 0.0022 -0.0009 -0.0025
16H (a) 0.0184 0.0059 -0.0022 -0.0004 -0.0008 -0.0006
16H (d) 0.0026 0.0008 -0.0008 0.0002 -0.0005 0.0002
17H (b) 0.5809 0.1865 0.0021 0.0022 0.0004 -0.0025
17H (a) 0.0185 0.0060 0.0022 -0.0003 0.0007 -0.0006
17H (d) -0.0060 -0.0019 -0.0008 0.0003 -0.0005 0.0004
18H (b) 0.5003 0.1611 0.0005 0.0012 -0.0003 -0.0036
18H (a) 0.0234 0.0075 0.0000 0.0004 0.0000 0.0002
18H (d) -0.0017 -0.0005 0.0001 0.0003 -0.0004 0.0003
DESCRIPTION OF NORMAL MODES IN TERM OF BONDED INTERATOMIC DISTANCES 
VIB. 7 11 C AND 12 H SHIFT 0.42 ANGSTROMS 0.0% RADIALLY
FREQ. 23.020 11 C 13 H 0.41 0.1%
11 C 14 H 0.41 0.1%
15 C 16 H 0.39 0.1%
15 C 17 H 0.39 0.1%
15 C 18 H 0.41 0.0%
VIB. 8 11 C AND 12 H SHIFT 0.39 ANGSTROMS 0.0% RADIALLY
FREQ. 26.884 11 C 13 H 0.38 0.2%
11 C 14 H 0.38 0.2%
15 C 16 H 0.39 0.2%
15 C 17 H 0.39 0.2%
15 C 18 H 0.41 0.0%
VIB. 9 2 C AND 11 C SHIFT 0.21 ANGSTROMS 0.2% RADIALLY
FREQ. 126.751 3 C 11 C 0.16 0.1%
4 C 11 C 0.21 0.2%
11 C 12 H 0.13 0.5%
1 C 15 C 0.21 0.2%
5 C 15 C 0.21 0.2%
6 C 15 C 0.16 0.1%
15 C 18 H 0.13 0.5%
VIB. 10 1 C AND 2 C SHIFT 0.17 ANGSTROMS 0.1% RADIALLY
FREQ. 298.652 1 C 3 C 0.20 0.5%
3 C 5 C 0.20 0.5%
4 C 5 C 0.17 0.1%
2 C 6 C 0.20 0.5%
4 C 6 C 0.20 0.5%
2 C 11 C 0.15 1.4%
3 C 11 C 0.17 0.5%
4 C 11 C 0.15 1.6%
11 C 12 H 0.18 1.4%
11 C 13 H 0.10 1.1%
11 C 14 H 0.10 1.1%
1 C 15 C 0.15 1.4%
5 C 15 C 0.15 1.6%
6 C 15 C 0.18 0.5%
15 C 16 H 0.10 1.1%
15 C 17 H 0.10 1.1%
15 C 18 H 0.18 1.4%
VIB. 11 2 C AND 11 C SHIFT 0.19 ANGSTROMS 44.9% RADIALLY
FREQ. 310.114 3 C 11 C 0.19 0.0%
4 C 11 C 0.19 44.9%
11 C 13 H 0.16 1.6%
11 C 14 H 0.16 1.6%
1 C 15 C 0.19 44.9%
5 C 15 C 0.19 44.9%
6 C 15 C 0.19 0.0%
15 C 16 H 0.16 1.6%
15 C 17 H 0.16 1.6%
VIB. 12 1 C AND 2 C SHIFT 0.23 ANGSTROMS 0.0% RADIALLY
FREQ. 371.872 1 C 3 C 0.11 0.2%
2 C 3 C 0.11 0.4%
2 C 4 C 0.23 0.0%
3 C 4 C 0.11 0.4%
1 C 5 C 0.23 0.0%
3 C 5 C 0.11 0.2%
4 C 5 C 0.23 0.1%
1 C 6 C 0.11 0.4%
2 C 6 C 0.11 0.1%
4 C 6 C 0.11 0.2%
5 C 6 C 0.11 0.4%
1 C 7 H 0.19 0.0%
2 C 8 H 0.19 0.0%
4 C 9 H 0.19 0.0%
5 C 10 H 0.19 0.0%
2 C 11 C 0.11 1.3%
4 C 11 C 0.11 1.3%
1 C 15 C 0.11 1.5%
5 C 15 C 0.11 1.5%
VIB. 13 1 C AND 2 C SHIFT 0.12 ANGSTROMS 0.0% RADIALLY
FREQ. 417.562 1 C 3 C 0.16 21.4%
3 C 5 C 0.16 21.4%
4 C 5 C 0.12 0.0%
2 C 6 C 0.16 21.4%
4 C 6 C 0.16 21.4%
2 C 11 C 0.15 73.3%
3 C 11 C 0.18 0.0%
4 C 11 C 0.15 73.2%
11 C 13 H 0.17 2.3%
11 C 14 H 0.17 2.3%
1 C 15 C 0.15 73.2%
5 C 15 C 0.15 73.3%
6 C 15 C 0.18 0.0%
15 C 16 H 0.17 2.3%
15 C 17 H 0.17 2.3%
VIB. 14 1 C AND 3 C SHIFT 0.13 ANGSTROMS 56.4% RADIALLY
FREQ. 504.343 2 C 3 C 0.12 2.1%
2 C 4 C 0.11 100.0%
3 C 4 C 0.12 2.1%
1 C 5 C 0.11 100.0%
3 C 5 C 0.13 56.4%
1 C 6 C 0.12 2.1%
2 C 6 C 0.13 56.3%
4 C 6 C 0.13 56.4%
5 C 6 C 0.12 2.1%
2 C 11 C 0.14 59.8%
4 C 11 C 0.14 59.8%
1 C 15 C 0.14 59.8%
5 C 15 C 0.14 59.8%
VIB. 15 1 C AND 3 C SHIFT 0.19 ANGSTROMS 0.8% RADIALLY
FREQ. 507.775 2 C 3 C 0.19 0.2%
3 C 4 C 0.19 0.2%
3 C 5 C 0.19 0.8%
1 C 6 C 0.19 0.3%
2 C 6 C 0.19 0.8%
4 C 6 C 0.19 0.8%
5 C 6 C 0.19 0.3%
1 C 7 H 0.22 0.1%
2 C 8 H 0.22 0.1%
4 C 9 H 0.22 0.1%
5 C 10 H 0.22 0.1%
3 C 11 C 0.15 0.8%
11 C 12 H 0.18 2.0%
11 C 13 H 0.11 1.9%
11 C 14 H 0.11 1.9%
6 C 15 C 0.15 0.8%
15 C 16 H 0.11 1.9%
15 C 17 H 0.11 1.9%
15 C 18 H 0.18 2.0%
VIB. 16 1 C AND 2 C SHIFT 0.13 ANGSTROMS 0.5% RADIALLY
FREQ. 658.973 2 C 3 C 0.19 0.1%
3 C 4 C 0.19 0.1%
4 C 5 C 0.13 0.5%
1 C 6 C 0.19 0.1%
5 C 6 C 0.19 0.1%
1 C 7 H 0.22 0.0%
2 C 8 H 0.22 0.0%
4 C 9 H 0.22 0.0%
5 C 10 H 0.22 0.0%
3 C 11 C 0.11 0.1%
11 C 12 H 0.18 2.6%
11 C 13 H 0.10 2.5%
11 C 14 H 0.10 2.5%
6 C 15 C 0.11 0.1%
15 C 16 H 0.10 2.5%
15 C 17 H 0.10 2.5%
15 C 18 H 0.18 2.6%
VIB. 17 1 C AND 2 C SHIFT 0.17 ANGSTROMS 0.0% RADIALLY
FREQ. 676.302 1 C 3 C 0.16 94.8%
2 C 3 C 0.12 10.5%
2 C 4 C 0.21 0.0%
3 C 4 C 0.12 10.5%
1 C 5 C 0.21 0.0%
3 C 5 C 0.16 94.8%
4 C 5 C 0.17 0.0%
1 C 6 C 0.12 10.6%
2 C 6 C 0.16 94.8%
4 C 6 C 0.16 94.8%
5 C 6 C 0.12 10.6%
2 C 11 C 0.12 51.8%
4 C 11 C 0.12 51.8%
1 C 15 C 0.12 51.8%
5 C 15 C 0.12 51.8%
VIB. 18 1 C AND 3 C SHIFT 0.12 ANGSTROMS 78.9% RADIALLY
FREQ. 842.020 2 C 3 C 0.12 14.1%
3 C 4 C 0.12 14.1%
3 C 5 C 0.12 78.9%
1 C 6 C 0.12 14.1%
2 C 6 C 0.12 78.9%
4 C 6 C 0.12 78.9%
5 C 6 C 0.12 14.2%
1 C 7 H 0.32 0.6%
2 C 8 H 0.32 0.6%
4 C 9 H 0.32 0.6%
5 C 10 H 0.32 0.6%
2 C 11 C 0.16 69.1%
4 C 11 C 0.16 69.1%
11 C 12 H 0.16 4.5%
1 C 15 C 0.16 69.1%
5 C 15 C 0.16 69.1%
15 C 18 H 0.16 4.5%
VIB. 19 1 C AND 3 C SHIFT 0.13 ANGSTROMS 73.1% RADIALLY
FREQ. 852.802 2 C 3 C 0.13 13.1%
3 C 4 C 0.13 13.1%
3 C 5 C 0.13 73.0%
1 C 6 C 0.13 13.1%
2 C 6 C 0.13 73.0%
4 C 6 C 0.13 73.0%
5 C 6 C 0.13 13.1%
1 C 7 H 0.33 0.6%
2 C 8 H 0.33 0.6%
4 C 9 H 0.33 0.6%
5 C 10 H 0.33 0.6%
2 C 11 C 0.16 68.4%
4 C 11 C 0.16 68.4%
11 C 12 H 0.13 3.7%
1 C 15 C 0.16 68.5%
5 C 15 C 0.16 68.5%
15 C 18 H 0.13 3.7%
VIB. 20 2 C AND 4 C SHIFT 0.13 ANGSTROMS 0.0% RADIALLY
FREQ. 887.030 1 C 5 C 0.13 0.0%
1 C 7 H 0.51 0.0%
2 C 8 H 0.51 0.0%
4 C 9 H 0.51 0.0%
5 C 10 H 0.51 0.0%
VIB. 21 1 C AND 2 C SHIFT 0.17 ANGSTROMS 0.6% RADIALLY
FREQ. 969.833 4 C 5 C 0.17 0.6%
1 C 7 H 0.44 0.0%
2 C 8 H 0.44 0.0%
4 C 9 H 0.44 0.0%
5 C 10 H 0.44 0.0%
2 C 11 C 0.11 3.8%
4 C 11 C 0.11 3.8%
11 C 12 H 0.20 4.8%
11 C 13 H 0.11 4.0%
11 C 14 H 0.11 4.0%
1 C 15 C 0.11 3.9%
5 C 15 C 0.11 3.9%
15 C 16 H 0.11 4.0%
15 C 17 H 0.11 4.0%
15 C 18 H 0.20 4.8%
VIB. 22 1 C AND 2 C SHIFT 0.18 ANGSTROMS 0.0% RADIALLY
FREQ. 986.725 2 C 4 C 0.18 0.1%
1 C 5 C 0.18 0.1%
4 C 5 C 0.18 0.0%
1 C 7 H 0.48 0.0%
2 C 8 H 0.48 0.0%
4 C 9 H 0.48 0.0%
5 C 10 H 0.48 0.0%
VIB. 23 2 C AND 11 C SHIFT 0.12 ANGSTROMS 47.0% RADIALLY
FREQ. 1034.878 4 C 11 C 0.13 49.8%
11 C 12 H 0.19 0.1%
11 C 13 H 0.44 4.5%
11 C 14 H 0.44 4.5%
1 C 15 C 0.12 47.1%
5 C 15 C 0.13 49.9%
15 C 16 H 0.45 4.5%
15 C 17 H 0.45 4.5%
15 C 18 H 0.19 0.1%
VIB. 24 1 C AND 3 C SHIFT 0.11 ANGSTROMS 49.7% RADIALLY
FREQ. 1036.060 2 C 3 C 0.12 58.7%
2 C 4 C 0.22 100.0%
3 C 4 C 0.12 57.5%
1 C 5 C 0.22 100.0%
3 C 5 C 0.11 49.6%
1 C 6 C 0.12 58.7%
2 C 6 C 0.11 49.6%
4 C 6 C 0.11 49.6%
5 C 6 C 0.12 57.5%
1 C 7 H 0.13 0.2%
2 C 8 H 0.13 0.2%
4 C 9 H 0.13 0.3%
5 C 10 H 0.13 0.3%
2 C 11 C 0.13 85.5%
3 C 11 C 0.12 98.8%
4 C 11 C 0.12 87.1%
1 C 15 C 0.13 85.5%
5 C 15 C 0.13 87.1%
6 C 15 C 0.12 98.8%
VIB. 25 2 C AND 11 C SHIFT 0.11 ANGSTROMS 58.0% RADIALLY
FREQ. 1052.915 4 C 11 C 0.11 58.1%
11 C 12 H 0.20 0.0%
11 C 13 H 0.45 4.6%
11 C 14 H 0.45 4.6%
1 C 15 C 0.11 58.2%
5 C 15 C 0.11 58.1%
15 C 16 H 0.45 4.6%
15 C 17 H 0.45 4.6%
15 C 18 H 0.20 0.0%
VIB. 26 1 C AND 3 C SHIFT 0.11 ANGSTROMS 11.9% RADIALLY
FREQ. 1076.779 2 C 3 C 0.12 3.1%
3 C 4 C 0.12 3.1%
3 C 5 C 0.11 11.9%
2 C 6 C 0.10 11.4%
4 C 6 C 0.10 11.4%
1 C 7 H 0.10 0.3%
2 C 8 H 0.13 0.2%
4 C 9 H 0.13 0.2%
5 C 10 H 0.10 0.3%
3 C 11 C 0.19 0.0%
11 C 12 H 0.52 5.4%
11 C 13 H 0.30 4.7%
11 C 14 H 0.30 4.7%
6 C 15 C 0.15 1.6%
15 C 16 H 0.24 4.7%
15 C 17 H 0.24 4.7%
15 C 18 H 0.41 5.4%
VIB. 27 2 C AND 3 C SHIFT 0.11 ANGSTROMS 7.4% RADIALLY
FREQ. 1077.473 3 C 4 C 0.11 7.4%
1 C 6 C 0.13 5.2%
5 C 6 C 0.13 5.1%
1 C 7 H 0.14 0.1%
2 C 8 H 0.12 0.2%
4 C 9 H 0.12 0.2%
5 C 10 H 0.14 0.1%
3 C 11 C 0.15 7.4%
11 C 12 H 0.40 5.4%
11 C 13 H 0.24 4.8%
11 C 14 H 0.24 4.8%
6 C 15 C 0.19 5.7%
15 C 16 H 0.30 4.8%
15 C 17 H 0.30 4.8%
15 C 18 H 0.50 5.4%
VIB. 28 1 C AND 2 C SHIFT 0.18 ANGSTROMS 0.0% RADIALLY
FREQ. 1119.985 2 C 4 C 0.18 100.0%
1 C 5 C 0.18 100.0%
4 C 5 C 0.18 0.0%
1 C 7 H 0.32 1.8%
2 C 8 H 0.32 1.8%
4 C 9 H 0.32 1.9%
5 C 10 H 0.32 1.8%
VIB. 29 1 C AND 7 H SHIFT 0.48 ANGSTROMS 0.3% RADIALLY
FREQ. 1179.538 2 C 8 H 0.48 0.3%
4 C 9 H 0.48 0.3%
5 C 10 H 0.48 0.3%
VIB. 30 1 C AND 7 H SHIFT 0.47 ANGSTROMS 0.3% RADIALLY
FREQ. 1234.565 2 C 8 H 0.47 0.3%
4 C 9 H 0.47 0.3%
5 C 10 H 0.47 0.3%
VIB. 31 1 C AND 7 H SHIFT 0.49 ANGSTROMS 0.4% RADIALLY
FREQ. 1318.877 2 C 8 H 0.49 0.4%
4 C 9 H 0.49 0.4%
5 C 10 H 0.49 0.4%
VIB. 32 1 C AND 2 C SHIFT 0.13 ANGSTROMS 0.1% RADIALLY
FREQ. 1327.397 2 C 4 C 0.13 100.0%
1 C 5 C 0.13 100.0%
4 C 5 C 0.13 0.2%
1 C 7 H 0.33 0.9%
2 C 8 H 0.33 0.9%
4 C 9 H 0.33 0.9%
5 C 10 H 0.33 0.9%
3 C 11 C 0.14 100.0%
11 C 12 H 0.12 0.7%
11 C 13 H 0.14 0.8%
11 C 14 H 0.14 0.8%
6 C 15 C 0.14 100.0%
15 C 16 H 0.14 0.8%
15 C 17 H 0.14 0.8%
15 C 18 H 0.12 0.7%
VIB. 33 1 C AND 2 C SHIFT 0.17 ANGSTROMS 100.0% RADIALLY
FREQ. 1370.086 1 C 3 C 0.14 13.3%
2 C 3 C 0.14 99.2%
2 C 4 C 0.17 0.0%
3 C 4 C 0.14 99.2%
1 C 5 C 0.17 0.1%
3 C 5 C 0.14 13.5%
4 C 5 C 0.17 100.0%
1 C 6 C 0.14 99.3%
2 C 6 C 0.14 13.5%
4 C 6 C 0.14 13.4%
5 C 6 C 0.14 99.2%
3 C 11 C 0.12 0.0%
11 C 12 H 0.38 0.0%
11 C 13 H 0.20 11.2%
11 C 14 H 0.20 11.1%
6 C 15 C 0.12 0.3%
15 C 16 H 0.21 11.1%
15 C 17 H 0.21 11.0%
15 C 18 H 0.40 0.0%
VIB. 34 11 C AND 12 H SHIFT 0.57 ANGSTROMS 0.0% RADIALLY
FREQ. 1380.825 11 C 13 H 0.33 7.6%
11 C 14 H 0.33 7.7%
15 C 16 H 0.33 7.6%
15 C 17 H 0.33 7.5%
15 C 18 H 0.56 0.0%
VIB. 35 11 C AND 12 H SHIFT 0.33 ANGSTROMS 10.5% RADIALLY
FREQ. 1383.888 11 C 13 H 0.50 1.9%
11 C 14 H 0.50 1.9%
15 C 16 H 0.44 1.8%
15 C 17 H 0.43 2.0%
15 C 18 H 0.29 10.3%
VIB. 36 11 C AND 12 H SHIFT 0.27 ANGSTROMS 11.4% RADIALLY
FREQ. 1384.634 11 C 13 H 0.44 2.0%
11 C 14 H 0.44 1.9%
15 C 16 H 0.51 1.9%
15 C 17 H 0.51 2.0%
15 C 18 H 0.31 11.2%
VIB. 37 1 C AND 2 C SHIFT 0.14 ANGSTROMS 100.0% RADIALLY
FREQ. 1388.345 1 C 3 C 0.12 14.2%
2 C 3 C 0.12 99.1%
2 C 4 C 0.14 0.0%
3 C 4 C 0.12 99.1%
1 C 5 C 0.14 0.1%
3 C 5 C 0.12 14.1%
4 C 5 C 0.14 100.0%
1 C 6 C 0.12 99.2%
2 C 6 C 0.12 14.2%
4 C 6 C 0.12 14.0%
5 C 6 C 0.12 99.1%
11 C 12 H 0.42 0.0%
11 C 13 H 0.27 5.2%
11 C 14 H 0.27 5.2%
15 C 16 H 0.26 5.3%
15 C 17 H 0.27 5.0%
15 C 18 H 0.41 0.1%
VIB. 38 11 C AND 12 H SHIFT 0.34 ANGSTROMS 1.6% RADIALLY
FREQ. 1432.643 11 C 13 H 0.47 3.2%
11 C 14 H 0.47 3.2%
15 C 16 H 0.47 3.2%
15 C 17 H 0.47 3.2%
15 C 18 H 0.34 1.5%
VIB. 39 2 C AND 11 C SHIFT 0.12 ANGSTROMS 95.5% RADIALLY
FREQ. 1447.693 3 C 11 C 0.12 99.9%
4 C 11 C 0.12 95.5%
11 C 12 H 0.36 3.0%
11 C 13 H 0.46 3.8%
11 C 14 H 0.46 3.8%
1 C 15 C 0.12 95.5%
5 C 15 C 0.12 95.5%
6 C 15 C 0.12 99.9%
15 C 16 H 0.46 3.8%
15 C 17 H 0.46 3.8%
15 C 18 H 0.36 3.0%
VIB. 40 1 C AND 2 C SHIFT 0.13 ANGSTROMS 100.0% RADIALLY
FREQ. 1531.761 1 C 3 C 0.21 93.0%
3 C 5 C 0.21 93.2%
4 C 5 C 0.13 100.0%
2 C 6 C 0.21 93.0%
4 C 6 C 0.21 93.2%
2 C 11 C 0.17 77.2%
3 C 11 C 0.24 100.0%
4 C 11 C 0.17 77.2%
11 C 12 H 0.12 10.4%
11 C 13 H 0.13 9.5%
11 C 14 H 0.13 9.6%
1 C 15 C 0.17 77.2%
5 C 15 C 0.17 77.2%
6 C 15 C 0.24 100.0%
15 C 16 H 0.13 9.5%
15 C 17 H 0.13 9.6%
15 C 18 H 0.12 10.4%
VIB. 41 1 C AND 2 C SHIFT 0.18 ANGSTROMS 100.0% RADIALLY
FREQ. 1560.493 1 C 3 C 0.19 85.0%
2 C 3 C 0.19 52.1%
2 C 4 C 0.18 0.1%
3 C 4 C 0.19 51.8%
1 C 5 C 0.18 0.1%
3 C 5 C 0.19 84.6%
4 C 5 C 0.18 100.0%
1 C 6 C 0.19 52.2%
2 C 6 C 0.19 85.0%
4 C 6 C 0.19 84.7%
5 C 6 C 0.19 52.1%
1 C 7 H 0.19 2.0%
2 C 8 H 0.19 2.0%
4 C 9 H 0.19 2.0%
5 C 10 H 0.19 2.0%
3 C 11 C 0.15 0.7%
6 C 15 C 0.15 0.5%
VIB. 42 1 C AND 2 C SHIFT 0.13 ANGSTROMS 0.2% RADIALLY
FREQ. 1676.145 1 C 3 C 0.21 67.3%
2 C 3 C 0.21 74.5%
2 C 4 C 0.13 100.0%
3 C 4 C 0.21 74.8%
1 C 5 C 0.13 100.0%
3 C 5 C 0.21 67.5%
4 C 5 C 0.13 0.2%
1 C 6 C 0.21 74.6%
2 C 6 C 0.21 67.4%
4 C 6 C 0.21 67.4%
5 C 6 C 0.21 74.7%
1 C 7 H 0.21 0.0%
2 C 8 H 0.21 0.0%
4 C 9 H 0.21 0.0%
5 C 10 H 0.21 0.0%
3 C 11 C 0.20 100.0%
6 C 15 C 0.20 100.0%
VIB. 43 1 C AND 2 C SHIFT 0.16 ANGSTROMS 0.7% RADIALLY
FREQ. 1762.735 2 C 3 C 0.24 93.9%
3 C 4 C 0.24 93.5%
4 C 5 C 0.16 0.9%
1 C 6 C 0.24 93.7%
5 C 6 C 0.24 93.9%
3 C 11 C 0.17 0.5%
6 C 15 C 0.17 0.1%
VIB. 44 1 C AND 2 C SHIFT 0.24 ANGSTROMS 100.0% RADIALLY
FREQ. 1792.336 2 C 3 C 0.21 66.5%
3 C 4 C 0.21 67.2%
4 C 5 C 0.24 100.0%
1 C 6 C 0.21 67.3%
5 C 6 C 0.21 66.4%
1 C 7 H 0.17 4.4%
2 C 8 H 0.17 4.5%
4 C 9 H 0.17 4.4%
5 C 10 H 0.17 4.5%
2 C 11 C 0.11 99.2%
3 C 11 C 0.10 100.0%
4 C 11 C 0.12 99.2%
1 C 15 C 0.12 99.2%
5 C 15 C 0.11 99.2%
6 C 15 C 0.10 100.0%
VIB. 45 11 C AND 12 H SHIFT 0.83 ANGSTROMS 100.0% RADIALLY
FREQ. 3044.097 11 C 13 H 0.37 99.6%
11 C 14 H 0.36 99.6%
15 C 16 H 0.14 99.6%
15 C 17 H 0.14 99.6%
15 C 18 H 0.32 100.0%
VIB. 46 11 C AND 12 H SHIFT 0.32 ANGSTROMS 100.0% RADIALLY
FREQ. 3044.111 11 C 13 H 0.14 99.6%
11 C 14 H 0.14 99.6%
15 C 16 H 0.36 99.6%
15 C 17 H 0.37 99.6%
15 C 18 H 0.83 100.0%
VIB. 47 15 C AND 16 H SHIFT 0.74 ANGSTROMS 100.0% RADIALLY
FREQ. 3057.951 15 C 17 H 0.74 100.0%
VIB. 48 11 C AND 13 H SHIFT 0.74 ANGSTROMS 100.0% RADIALLY
FREQ. 3058.108 11 C 14 H 0.74 100.0%
VIB. 49 11 C AND 12 H SHIFT 0.16 ANGSTROMS 99.9% RADIALLY
FREQ. 3148.209 11 C 13 H 0.19 99.9%
11 C 14 H 0.19 99.9%
15 C 16 H 0.58 99.9%
15 C 17 H 0.58 99.9%
15 C 18 H 0.50 99.9%
VIB. 50 11 C AND 12 H SHIFT 0.50 ANGSTROMS 99.9% RADIALLY
FREQ. 3148.288 11 C 13 H 0.58 99.9%
11 C 14 H 0.58 99.9%
15 C 16 H 0.19 99.9%
15 C 17 H 0.19 99.9%
15 C 18 H 0.16 99.9%
VIB. 51 1 C AND 7 H SHIFT 0.54 ANGSTROMS 100.0% RADIALLY
FREQ. 3182.761 2 C 8 H 0.52 100.0%
4 C 9 H 0.51 100.0%
5 C 10 H 0.50 100.0%
VIB. 52 1 C AND 7 H SHIFT 0.51 ANGSTROMS 100.0% RADIALLY
FREQ. 3183.169 2 C 8 H 0.50 100.0%
4 C 9 H 0.54 100.0%
5 C 10 H 0.52 100.0%
VIB. 53 1 C AND 7 H SHIFT 0.51 ANGSTROMS 100.0% RADIALLY
FREQ. 3190.706 2 C 8 H 0.53 100.0%
4 C 9 H 0.51 100.0%
5 C 10 H 0.53 100.0%
VIB. 54 1 C AND 7 H SHIFT 0.52 ANGSTROMS 100.0% RADIALLY
FREQ. 3195.301 2 C 8 H 0.52 100.0%
4 C 9 H 0.51 100.0%
5 C 10 H 0.52 100.0%
MOLECULAR WEIGHT: 106.167000 AMU
MOMENTS OF INERTIA IN 10**(-40)GRAM-CM**2: 7.21205D+02 5.73832D+02 1.58365D+02 
MOMENTS OF INERTIA (CM-1): 3.88154D-02 4.87841D-02 1.76768D-01
SYSTEM IS A STABLE SPECIES
"TRANS= 2" INVOKED, THUS FOLLOWING FREQUENCIES EXCLUDED FROM THERMODYNAMICS: 
(cm-1) 23.020 26.884
CALCULATED THERMODYNAMIC PROPERTIES 
ASSUMING NO INTERNAL ROTATIONS.
THERE ARE 46 GENUINE VIBRATIONS IN THIS SYSTEM
TEMP. (K) PARTITION FUNCTION ENTHALPY HEAT CAPACITY ENTROPY
CAL/MOL CAL/K/MOL CAL/K/MOL
200 VIB. 0.2599D+01 745.59131 10.02502 5.62639
ROT. 0.7940D+05 596.17800 2.98089 25.40167
INT. 0.2064D+06 1341.76931 13.00591 31.02806
TRA. 0.5815D+27 993.63000 4.96815 37.91422
TOT. 2335.39931 17.97406 68.94228
220 VIB. 0.3156D+01 961.85945 11.61464 6.65581
ROT. 0.9160D+05 655.79580 2.98089 25.68578
INT. 0.2891D+06 1617.65525 14.59553 32.34159
TRA. 0.6709D+27 1092.99300 4.96815 38.38773
TOT. 2710.64825 19.56368 70.72933
240 VIB. 0.3877D+01 1210.68304 13.27996 7.73728
ROT. 0.1044D+06 715.41360 2.98089 25.94515
INT. 0.4046D+06 1926.09664 16.26085 33.68244
TRA. 0.7645D+27 1192.35600 4.96815 38.82002
TOT. 3118.45264 21.22900 72.50246
260 VIB. 0.4816D+01 1493.51863 15.01422 8.86831
ROT. 0.1177D+06 775.03140 2.98089 26.18375
INT. 0.5668D+06 2268.55003 17.99511 35.05206
TRA. 0.8620D+27 1291.71900 4.96815 39.21768
TOT. 3560.26903 22.96326 74.26974
280 VIB. 0.6047D+01 1811.63268 16.80550 10.04622
ROT. 0.1315D+06 834.64920 2.98089 26.40466
INT. 0.7953D+06 2646.28188 19.78639 36.45089
TRA. 0.9633D+27 1391.08200 4.96815 39.58586
TOT. 4037.36388 24.75454 76.03675
300 VIB. 0.7667D+01 2166.01935 18.63883 11.26801
ROT. 0.1459D+06 894.26700 2.98089 26.61032
INT. 0.1118D+07 3060.28635 21.61972 37.87833
TRA. 0.1068D+28 1490.44500 4.96815 39.92863
TOT. 4550.73135 26.58787 77.80695
320 VIB. 0.9814D+01 2557.35841 20.49803 12.53018
ROT. 0.1607D+06 953.88480 2.98089 26.80270
INT. 0.1577D+07 3511.24321 23.47892 39.33289
TRA. 0.1177D+28 1589.80800 4.96815 40.24926
TOT. 5101.05121 28.44707 79.58215
340 VIB. 0.1267D+02 2986.00711 22.36724 13.82894
ROT. 0.1760D+06 1013.50260 2.98089 26.98342
INT. 0.2230D+07 3999.50971 25.34813 40.81236
TRA. 0.1289D+28 1689.17100 4.96815 40.55046
TOT. 5688.68071 30.31628 81.36282
360 VIB. 0.1650D+02 3452.01708 24.23188 15.16025
ROT. 0.1917D+06 1073.12040 2.98089 27.15380
INT. 0.3164D+07 4525.13748 27.21277 42.31406
TRA. 0.1404D+28 1788.53400 4.96815 40.83443
TOT. 6313.67148 32.18092 83.14848
380 VIB. 0.2166D+02 3955.16698 26.07930 16.52000
ROT. 0.2079D+06 1132.73820 2.98089 27.31497
INT. 0.4504D+07 5087.90518 29.06019 43.83497
TRA. 0.1523D+28 1887.89700 4.96815 41.10304
TOT. 6975.80218 34.02834 84.93801
400 VIB. 0.2864D+02 4495.00354 27.89898 17.90410
ROT. 0.2246D+06 1192.35600 2.98089 27.46787
INT. 0.6431D+07 5687.35954 30.87987 45.37197
TRA. 0.1645D+28 1987.26000 4.96815 41.35788
TOT. 7674.61954 35.84802 86.72985
AM1 RHF SINGLET T=AUTO TRUSTE FORCE ROT=2 TRANS=2 PRINT=1
p-xylene
Thermo with TRANS=2 to remove internal rotation of methyls
GEOMETRY OPTIMIZED : ENERGY MINIMIZED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.0.1
Sep-07-2011
FINAL HEAT OF FORMATION = 6.787911 kcal
= 28.407406 kJ
ELECTRONIC ENERGY = -5372.488654 eV
CORE-CORE REPULSION = 4210.416483 eV
TOTAL ENERGY = -1162.072170 eV
GRADIENT NORM = 0.139079
RMS GRADIENT NORM = 0.020074
UNSTABLE MODE(S) = 0 ( ACCURATE )
IONIZATION POTENTIAL = 9.061310 eV
HOMO-LUMO GAP = 9.548438 eV
MOLECULAR WEIGHT = 106.167000
MOLECULAR POINT GROUP = C2h 0.100000
NO. OF FILLED LEVELS = 21 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 42
SCF CALCULATIONS = 184
COMPUTATION TIME = 2.00 SECONDS
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 1.39226 * 1
3 C 1.39976 * 120.47200 * 2 1
4 C 1.39976 * 119.05275 * -0.00949 * 3 2 1
5 C 1.39227 * 120.47173 * -0.01162 * 4 3 2
6 C 1.39976 * 120.47857 * -0.00798 * 1 2 3
7 H 1.10017 * 119.68655 * 180.07604 * 1 6 5
8 H 1.10017 * 119.83561 * -180.04151 * 2 1 6
9 H 1.10017 * 119.68328 * -180.03572 * 4 3 2
10 H 1.10017 * 119.84041 * 180.07061 * 5 4 3
11 C 1.48058 * 120.47596 * -179.32578 * 3 2 1
12 H 1.11948 * 109.92899 * 89.63541 * 11 3 2
13 H 1.11782 * 111.00012 * -150.71948 * 11 3 2
14 H 1.11781 * 110.99864 * -30.01100 * 11 3 2
15 C 1.48057 * 120.47095 * -179.29315 * 6 1 2
16 H 1.11782 * 111.00140 * -150.70052 * 15 6 1
17 H 1.11782 * 111.00474 * -30.02331 * 15 6 1
18 H 1.11951 * 109.91191 * 89.63406 * 15 6 1
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C2h 0.10000000
RHF EIGENVALUES
-39.61676 -34.50077 -31.35631 -29.89704 -25.37779 -23.26560
-21.39023 -16.70571 -16.14009 -15.86176 -14.69414 -14.09146
-14.03803 -13.65758 -13.38067 -12.61004 -12.18874 -12.01167
-11.62130 -9.59827 -9.06131 0.48713 0.65355 2.89240
3.86503 4.08236 4.13472 4.14621 4.20964 4.53349
4.55325 4.58400 4.59768 4.81780 4.81969 4.88117
5.26889 5.31018 5.64595 5.75316 5.84465 6.21508
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.1273 4.1273
2 C -0.1273 4.1273
3 C -0.0745 4.0745
4 C -0.1273 4.1273
5 C -0.1273 4.1273
6 C -0.0746 4.0746
7 H 0.1297 0.8703
8 H 0.1297 0.8703
9 H 0.1297 0.8703
10 H 0.1297 0.8703
11 C -0.1779 4.1779
12 H 0.0849 0.9151
13 H 0.0813 0.9187
14 H 0.0813 0.9187
15 C -0.1779 4.1779
16 H 0.0813 0.9187
17 H 0.0813 0.9187
18 H 0.0849 0.9151
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.000 0.000 0.000 0.000
HYBRID 0.000 0.000 0.000 0.000
SUM 0.000 0.000 0.000 0.000
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 C 1.39226284 0.00000000 0.00000000
3 C 2.10210336 1.20641774 0.00000000
4 C 1.39219243 2.41279860 -0.00020272
5 C -0.00007352 2.41271296 -0.00064485
6 C -0.70997843 1.20633591 0.00016804
7 H -0.54733480 -0.95435259 -0.00063521
8 H 1.93961335 -0.95435175 0.00055853
9 H 1.93963823 3.36709096 0.00039115
10 H -0.54755975 3.36698040 -0.00197683
11 C 3.58260327 1.20656485 -0.01501507
12 H 3.95349269 1.20618610 -1.07127557
13 H 3.98831543 2.11378233 0.49671508
14 H 3.98847569 0.29983983 0.49745665
15 C -2.19046373 1.20618616 0.01591047
16 H -2.59663692 2.11306696 -0.49605047
17 H -2.59651995 0.29944574 -0.49640262
18 H -2.56052640 1.20586468 1.07248479
ATOMIC ORBITAL ELECTRON POPULATIONS
1.21762 0.93575 0.96722 1.00669 1.21761 0.93575
0.96721 1.00670 1.19817 0.94751 0.92829 1.00057
1.21762 0.93573 0.96722 1.00670 1.21761 0.93574
0.96721 1.00669 1.19817 0.94751 0.92829 1.00058
0.87028 0.87027 0.87026 0.87028 1.21364 0.92150
1.02322 1.01954 0.91512 0.91868 0.91868 1.21364
0.92149 1.02326 1.01949 0.91869 0.91869 0.91508
ELAPSED WALL CLOCK TIME : 0.66 SECONDS
FULL COMPUTATION TIME : 2.01 SECONDS
|
The gnorm of the input geometry is immediately computed. If this value is greater that 3.0 that indicates that the geometry is not at a well-defined stationary point on the potential surface, and the calculation is halted. Frequencies computed at positions not corresponding to stationary points are meaningless. This test may be overridden by using the LET keyword. See the section called “Characterization of Stationary Points” for an explanation of characterizing stationary points. |
|
|
The molecule is oriented in such a way that the center of mass is at the origin and the axes are the axes of inertia for the FORCE calculation. These Cartesian coordinates list the new orientation of the molecule. |
|
|
These are the predicted frequencies in cm-1 or wavenumbers.
There are six (five in the linear case) trivial vibrations whose frequencies are essentially
zero. For this molecule there are two very low frequency internal rotational modes caused by
the methyl groups. Vibrations are then listed in increasing order of frequency. The error in
the frequencies is also listed in this section. To reduce these errors, the wavefunction
must be more carefully defined. This can be accomplished by defining SCFCRT= |
|
|
The force constant for this vibrational mode is listed. |
|
|
The intensity of infrared (IR) spectral bands is here. |
|
|
The zero point energy (ZPE) at 298 K is computed as: This quantity is defined as the amount of energy content that the system possesses at 0K. All energetic quantities in AMPAC are referenced to 298 K. |
|
|
The vibrational modes are described through the bonding framework. These should only be used as an aid to assigning modes because the description is crude. A translation with a large % radial component indicates rotation about the interatomic axis. A low % radial component describes a stretching motion. Note that this output is no longer default. Use PRINT with a value of at least 1 to include it. |
|
|
The principal moments of inertia lead to the microwave spectral bands for the molecule. They are computed very accurately by AMPAC. |
|
|
The six trivial translation/rotation modes along with the two lowest positive frequencies (due to the TRANS=2 keyword) were excluded from the thermodynamics calculation. The frequencies (in cm-1) of the two excluded modes are listed to verify that the correct mode(s) have been eliminated. |
|
|
The partition function is computed in terms of vibrational, rotational, internal (vibrational + rotational), and translational components. The thermodynamic quantities enthalpy, heat capacity, and entropy are then computed using these components and totaled. The entropy listed is not the ΔSf, which could be used for determination of ΔGf, but is easily related to that quantity. In the example of methane, CH4, the entropy value listed is the entropy of the reaction (ΔSrxn): The entropy of formation of CH4 can then be computed by using standard molar elemental entropies: |
 |
Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
|
|
 |
|
| Chapter 22. Solvation (COSMO, SM5.2, SM5C) |  |
Chapter 24. Internal Coordinate Frequencies and Gradients (LTRD) |
