   |
AMPAC 8 User Manual |
| |
AMPAC 8 User Manual |
Polarizability can be defined as the tendency of a molecule's electrons to be deformed by an applied electric field. The polarizabilties represent the non-linear optical properties of a molecule. This property can be computed by directly adding elements to the Hamiltonian matrix corresponding to the effect of an electric field. The perturbation of the energy operator can be expressed as follows:
This can be used to compute the polarizability tensor (in Å3). In addition to the polarizability, AMPAC computes the first (β) and second hyperpolarizability (γ) values. The β and γ hyperpolarizabilties are respectively the 3rd and 4th order derivatives of the energy (heat of formation) verses the electric field (a Cartesian vector).
KPOLAR is a method for computing a molecule's polarizabilities contributed by Henry Kurtz. It was designed as a replacement for the now obsolete POLAR method. Using this method, polarizabilties are computed up to gamma hyperpolarizabilties by finite differences at fourth order on both the energy and the permanent dipole. The computed polarizabilities are printed in the inertial frame. (BRUTEKPOLAR is the same as KPOLAR except that results are printed in the genuine Cartesian frame.) While still useful, KPOLAR has largely been superseded by the newer APOLAR.
APOLAR is an alternative to KPOLAR to compute polarizabilities. APOLAR uses finite differences at order three on the variationally-computed permanent dipole, which makes APOLAR cheaper and more precise than KPOLAR. The polarizabilities are computed up to gamma polarizabilties and are printed in both the inertial and genuine Cartesian frames.
This section contains a list of keywords used to invoke polarizability methods.
| BRUTEKPOLAR | Use Kurtz's method for computing nonlinear optical properties in the genuine Cartesian frame. |
| KPOLAR | Use Kurtz's method for computing nonlinear optical properties in the inertial frame. |
| APOLAR | Compute nonlinear optical properties using analytic gradient. |
The following is an example of the use of the keyword KPOLAR on the molecule phenylpyridine.
am1 rhf singlet t=auto truste kpolar mpg mpgcrt=.5000 Phenylpyridine KPOLAR, MPG, MPGCRT C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.395583 1 0.000000 0 0.000000 0 1 0 0 C 1.395583 1 118.833164 1 0.000000 0 2 1 0 C 1.401542 1 119.382979 1 -0.000001 1 3 2 1 N 1.343595 1 120.467983 1 0.000001 1 4 3 2 C 1.401542 1 119.382979 1 0.000001 1 1 2 3 H 1.070000 1 120.308511 1 -180.000000 1 1 2 3 H 1.070000 1 120.308511 1 180.000000 1 3 2 1 H 1.070000 1 119.766009 1 -180.000000 1 4 3 2 H 1.070000 1 119.766009 1 -179.999999 1 6 1 2 C 1.540000 1 120.583418 1 -179.999999 1 2 1 6 C 1.395160 1 119.997223 1 90.005274 1 11 2 1 C 1.394712 1 120.008632 1 -179.972926 1 12 11 2 C 1.395427 1 119.994165 1 -0.056843 1 13 12 11 C 1.394825 1 119.993992 1 0.034114 1 14 13 12 C 1.394829 1 120.004320 1 -90.000000 1 11 2 1 H 1.099655 1 119.980770 1 -0.052026 1 12 11 2 H 1.099680 1 120.012795 1 179.961852 1 13 12 11 H 1.099680 1 119.981142 1 -179.996436 1 14 13 12 H 1.099761 1 120.011343 1 -179.999514 1 15 14 13 H 1.099604 1 120.007997 1 -0.005550 1 16 11 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-45-11-0000007541-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)
*
* TRUSTE - MINIMISE ENERGY USING TRUST REGION
* MPG - PRINT MOLECULAR POINT GROUP DATA FOR MULTIPLE CRITERIA
* MPGCRT= - MOLECULAR POINT GROUP CRITERION IS 0.500000
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* KPOLAR - CALCULATE HYPER-POLARIZATION TENSORS
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 RHF SINGLET T=AUTO TRUSTE KPOLAR MPG MPGCRT=.5000
Phenylpyridine
KPOLAR, MPG, MPGCRT
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 1.39558 * 1
3 C 1.39558 * 118.83316 * 2 1
4 C 1.40154 * 119.38298 * -0.00000 * 3 2 1
5 N 1.34360 * 120.46798 * 0.00000 * 4 3 2
6 C 1.40154 * 119.38298 * 0.00000 * 1 2 3
7 H 1.07000 * 120.30851 * -180.00000 * 1 2 3
8 H 1.07000 * 120.30851 * 180.00000 * 3 2 1
9 H 1.07000 * 119.76601 * -180.00000 * 4 3 2
10 H 1.07000 * 119.76601 * -180.00000 * 6 1 2
11 C 1.54000 * 120.58342 * -180.00000 * 2 1 6
12 C 1.39516 * 119.99722 * 90.00527 * 11 2 1
13 C 1.39471 * 120.00863 * -179.97293 * 12 11 2
14 C 1.39543 * 119.99416 * -0.05684 * 13 12 11
15 C 1.39482 * 119.99399 * 0.03411 * 14 13 12
16 C 1.39483 * 120.00432 * -90.00000 * 11 2 1
17 H 1.09966 * 119.98077 * -0.05203 * 12 11 2
18 H 1.09968 * 120.01279 * 179.96185 * 13 12 11
19 H 1.09968 * 119.98114 * -179.99644 * 14 13 12
20 H 1.09976 * 120.01134 * -179.99951 * 15 14 13
21 H 1.09960 * 120.00800 * -0.00555 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA 
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2V 0.50000000
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)
-------------------------
* External Contributors *
-------------------------
Molecular Point Group Module:
-----------------------------
The molecular point group symmetry determination module
found in AMPAC was contributed by David Danovich.
Finite Field Polarizability Module:
-----------------------------------
The finite field polarizability calculation method
was contributed by Henry Kurtz at Memphis State University.
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.3956 0.0000 0.0000
3 6 2.0686 1.2226 0.0000
4 6 1.3304 2.4139 -0.0000
5 7 -0.0128 2.3831 -0.0000
6 6 -0.6877 1.2212 -0.0000
7 1 -0.5400 -0.9238 0.0000
8 1 3.1383 1.2501 0.0000
9 1 1.8401 3.3547 -0.0000
10 1 -1.7576 1.2284 -0.0000
11 6 2.1791 -1.3258 -0.0000
12 6 2.5341 -1.9262 -1.2083
13 6 3.2432 -3.1272 -1.2086
14 6 3.5987 -3.7277 -0.0001
15 6 3.2442 -3.1271 1.2078
16 6 2.5340 -1.9262 1.2079
17 1 2.2535 -1.4529 -2.1604
18 1 3.5225 -3.6008 -2.1609
19 1 4.1579 -4.6746 -0.0006
20 1 3.5242 -3.6001 2.1603
21 1 2.2545 -1.4531 2.1603
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014510
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00004033 0.00009111 0.00009426
AM1 RHF SINGLET T=AUTO TRUSTE KPOLAR MPG MPGCRT=.5000
Phenylpyridine
KPOLAR, MPG, MPGCRT
GEOMETRY OPTIMISED : ENERGY MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = 58.652823 kcal
= 245.462065 kJ
ELECTRONIC ENERGY = -8959.347137 eV
CORE-CORE REPULSION = 7221.193525 eV
TOTAL ENERGY = -1738.153612 eV
GRADIENT NORM = 0.111820
RMS GRADIENT NORM = 0.014811
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONISATION POTENTIAL = 9.755390 eV
MOLECULAR POINT GROUP = C2V 0.500000
NO. OF FILLED LEVELS = 29 (OCC = 2)
MOLECULAR WEIGHT = 155.199
SCF CALCULATIONS = 10
COMPUTATION TIME = 0.25 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 1.40147 * 1
3 C 1.40144 * 118.41190 * 2 1
4 C 1.40602 * 118.56533 * 0.00057 * 3 2 1
5 N 1.34707 * 123.67236 * -0.00068 * 4 3 2
6 C 1.40598 * 118.57119 * -0.00031 * 1 2 3
7 H 1.09779 * 120.91727 * -180.00117 * 1 2 3
8 H 1.09779 * 120.91265 * 180.00084 * 3 2 1
9 H 1.10482 * 120.59705 * -180.00036 * 4 3 2
10 H 1.10482 * 120.59834 * -179.99886 * 6 1 2
11 C 1.46519 * 120.80027 * -180.00147 * 2 1 6
12 C 1.40054 * 120.20061 * 90.00461 * 11 2 1
13 C 1.39396 * 120.07035 * -179.99516 * 12 11 2
14 C 1.39473 * 120.18018 * -0.01079 * 13 12 11
15 C 1.39471 * 119.90118 * 0.00610 * 14 13 12
16 C 1.40051 * 120.20180 * -89.99658 * 11 2 1
17 H 1.10016 * 119.85209 * 0.00549 * 12 11 2
18 H 1.09997 * 119.78696 * 179.99319 * 13 12 11
19 H 1.09979 * 120.05244 * -179.99439 * 14 13 12
20 H 1.09997 * 120.03184 * -180.00194 * 15 14 13
21 H 1.10016 * 119.85454 * -0.00414 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA 
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2V 0.50000000
RHF EIGENVALUES
-40.59341 -39.12482 -34.41761 -31.61533 -31.50686 -30.50806 -24.94846 -24.07880
-23.36726 -22.03502 -18.39012 -17.12076 -16.90349 -16.61596 -15.91659 -15.62577
-14.41127 -14.37448 -14.21046 -14.12052 -13.56765 -12.52113 -12.31459 -12.16762
-10.67549 -10.49711 -9.93756 -9.85883 -9.75539 0.15318 0.17890 0.22162
0.36119 2.68149 2.73973 3.43404 3.55207 3.83641 3.86462 3.88953
3.95918 4.00450 4.02701 4.28260 4.42114 4.52918 4.69755 4.75911
4.93486 5.06172 5.21723 5.36804 5.39541 5.50228 5.66371 5.89821
6.82507
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.1685 4.1685
2 C -0.0025 4.0025
3 C -0.1685 4.1685
4 C -0.0748 4.0748
5 N -0.1373 5.1373
6 C -0.0748 4.0748
7 H 0.1484 0.8516
8 H 0.1484 0.8516
9 H 0.1593 0.8407
10 H 0.1593 0.8407
11 C -0.0548 4.0548
12 C -0.1125 4.1125
13 C -0.1311 4.1311
14 C -0.1240 4.1240
15 C -0.1311 4.1311
16 C -0.1125 4.1125
17 H 0.1379 0.8621
18 H 0.1341 0.8659
19 H 0.1332 0.8668
20 H 0.1341 0.8659
21 H 0.1379 0.8621
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.626 -1.049 0.000 1.222
HYBRID 0.524 -0.879 0.000 1.023
SUM 1.149 -1.928 0.000 2.244
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.4015 0.0000 0.0000
3 C 2.0683 1.2326 0.0000
4 C 1.3020 2.4115 0.0000
5 N -0.0449 2.4268 0.0000
6 C -0.6724 1.2348 0.0000
7 H -0.5640 -0.9418 -0.0000
8 H 3.1650 1.2805 -0.0000
9 H 1.7929 3.4013 0.0000
10 H -1.7765 1.2739 0.0000
11 C 2.1517 -1.2585 0.0000
12 C 2.5125 -1.8637 -1.2104
13 C 3.2262 -3.0611 -1.2072
14 C 3.5839 -3.6609 0.0001
15 C 3.2263 -3.0610 1.2073
16 C 2.5124 -1.8637 1.2104
17 H 2.2315 -1.3919 -2.1637
18 H 3.5071 -3.5323 -2.1606
19 H 4.1470 -4.6056 0.0001
20 H 3.5072 -3.5323 2.1607
21 H 2.2312 -1.3920 2.1637
ATOMIC ORBITAL ELECTRON POPULATIONS
1.22812 0.93312 0.98607 1.02124 1.18771 0.92797 0.92421 0.96260
1.22813 1.00303 0.91616 1.02123 1.24473 0.91160 0.97331 0.94518
1.71686 1.06801 1.24195 1.11047 1.24473 1.00180 0.88311 0.94519
0.85165 0.85163 0.84067 0.84066 1.18514 0.99470 0.94075 0.93421
1.21859 0.97690 0.95064 0.96640 1.21826 0.98447 0.95334 0.97503
1.21909 0.99176 0.99171 0.92141 1.21826 0.98446 0.95335 0.97503
1.21859 0.97690 0.95065 0.96639 0.86213 0.86589 0.86680 0.86589
0.86213
DIPOLE MOMENT, POLARIZABILITY, AND 1ST AND 2ND HYPERPOLARIZABILITY 
------------------------------------------------------------------
CENTER OF MASS AT ORIGIN, PRINCIPLE AXES AS:
X, MOMENT= 1642.654279 10**(-40)GRAM-CM**2
Y, MOMENT= 1635.493698 10**(-40)GRAM-CM**2
Z, MOMENT= 288.594618 10**(-40)GRAM-CM**2
CARTESIAN COORDINATES ARE (ANGSTROMS):
NO. ATOM X Y Z
1 C -1.2039 0.0004 1.4251
2 C -0.0001 -0.0000 0.7075
3 C 1.2039 -0.0005 1.4249
4 C 1.1493 -0.0004 2.8298
5 N 0.0001 0.0000 3.5326
6 C -1.1492 0.0004 2.8300
7 H -2.1706 0.0008 0.9049
8 H 2.1704 -0.0009 0.9044
9 H 2.0778 -0.0008 3.4286
10 H -2.0776 0.0008 3.4289
11 C -0.0001 -0.0000 -0.7577
12 C -0.0004 -1.2104 -1.4622
13 C -0.0005 -1.2073 -2.8562
14 C 0.0000 0.0000 -3.5546
15 C 0.0005 1.2073 -2.8562
16 C 0.0004 1.2104 -1.4622
17 H -0.0006 -2.1637 -0.9130
18 H -0.0009 -2.1606 -3.4048
19 H 0.0000 0.0001 -4.6544
20 H 0.0008 2.1606 -3.4048
21 H 0.0007 2.1637 -0.9131
ZERO FIELD HEAT OF FORMATION (kcal)= 58.65282318324042
PERMANENT DIPOLE (DEBYE)= -0.00004 0.00000 -2.24436
STANDARD DEVIATION ON ENERGY: 2.7D-09 (kcal/mol) AND DIPOLE: 7.7D-05 (Debye)
APPLIED ELECTRIC FIELD MAGNITUDE: 0.00400 (A.U.) 0.20570 (V/cm)
STANDARD DEVIATIONS "std" CALCULATED FROM THIS FIELD AND PREVIOUS STD DEVIATION,
ASSUMING TERMS OF ORDERS 5, 6 IN TAYLOR EXPANSION ACTUALLY NEGLIGIBLE.
****************************** DIPOLE ******************************
COMPONENT E4 std DIP std
X 1.464797D-05 6.9D-10 1.464197D-05 3.0D-05
Y -1.534554D-06 6.9D-10 -1.535877D-06 3.0D-05
Z 8.831405D-01 6.9D-10 8.830561D-01 3.0D-05
MAGNITUDE: 8.831405D-01 6.9D-10 8.830561D-01 3.0D-05 (A.U.)
2.244557D+00 2.244343D+00 (DEBYE) 
********************** POLARIZABILITY (ALPHA) *********************
COMPONENT E4 std DIP std E4 + ATOMIC CORR.
XX 7.412606D+01 8.4D-07 7.411923D+01 7.2D-03 7.412606D+01
YY 7.571863D+01 8.4D-07 7.571165D+01 7.2D-03 7.571863D+01
ZZ 1.526472D+02 8.4D-07 1.526324D+02 7.2D-03 1.526472D+02
XY -3.353656D-04 1.8D-07 -3.355679D-04 7.2D-03 -3.353656D-04
XZ -2.819454D-03 1.8D-07 -2.807766D-03 7.2D-03 -2.819454D-03
YZ -4.441159D-04 1.8D-07 -4.526859D-04 7.2D-03 -4.441159D-04
AVERAGE:
A.U. 1.008306D+02 4.8D-07 1.008211D+02 4.2D-03 1.008306D+02
ANG.**3 1.494069D+01 7.1D-08 1.493928D+01 6.2D-04 1.494069D+01
ESU (X10-24) 2.988135D+01 1.4D-07 2.987853D+01 1.2D-03 2.988135D+01 
**************************** SECOND-ORDER (BETA) ***************************
COMPONENT E4 std DIP std
XXX -4.451272D-03 1.1D-04 -4.285501D-03 1.3D+00
XYY -3.937884D-04 1.2D-04 -3.077241D-04 1.3D+00
XZZ 1.029752D-02 1.2D-04 1.184157D-02 1.3D+00
YYY 2.145991D-03 1.1D-04 2.186732D-03 1.3D+00
YXX -1.389229D-04 1.2D-04 -3.085890D-04 1.3D+00
YZZ 3.044808D-04 1.2D-04 -7.587483D-04 1.3D+00
ZZZ 2.153608D+01 1.1D-04 2.190936D+01 1.3D+00
ZXX -2.886923D+01 1.2D-04 -2.852440D+01 1.3D+00
ZYY -1.831898D+01 1.2D-04 -1.832133D+01 1.3D+00
ZYZ 1.254483D-03 1.7D-04 -2.803661D-01 2.1D+00
VECTOR COMPONENTS GIVEN BY: Bi=(3/5)*(Bi11+Bi22+Bi33)
BX 3.271473D-03 1.2D-04 4.349004D-03 1.3D+00
BY 1.386929D-03 1.2D-04 6.716371D-04 1.3D+00
BZ -1.539127D+01 1.2D-04 -1.496182D+01 1.3D+00
VALUE OF BETA ALONG THE DIPOLE MOMENT:
A.U. -1.539127D+01 -1.496182D+01
ESU (X10-30) -1.332438D-01 -1.295259D-01 
************************ THIRD-ORDER (GAMMA) ************************
COMPONENT E4 std DIP std
XXXX 1.224413D+03 1.4D-01 1.224275D+03 4.8D+02
YYYY 1.834262D+03 1.4D-01 1.832103D+03 4.8D+02
ZZZZ 2.340594D+04 1.4D-01 2.355666D+04 4.8D+02
XXYY 8.945015D+02 1.0D-01 8.947223D+02 8.2D+02
XXZZ 3.347348D+03 1.0D-01 3.338734D+03 8.2D+02
YYZZ 9.210308D+02 1.0D-01 9.101759D+02 8.2D+02
AVERAGE GAMMA GIVEN BY: (1/5)*(GXXXX + GYYYY + GZZZZ + 2*(GXXYY + GXXZZ + GYYZZ))
A.U. 7.358076D+03 2.5D-01 7.380060D+03 1.0D+03
ESU (X10-36) 3.716682D+00 1.3D-04 3.727786D+00 5.1D-01 
NOTE: for more accurate "E4" results, double the field magnitude and
extrapolate linearly at zero field vs the square root of the field.
Relevant keyword is: KPOLAR=8.00D-03
FULL COMPUTATION TIME : 1.01 SECONDS
Process Info: 1.2u 0.3s 0:02 73%
|
|
The molecular point group of the input geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
|
|
The molecular point group of the optimized geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
|
|
The KPOLAR output section begins here. |
|
|
This section presents values of the dipole moment in various units as computed by this module. |
|
|
This section of the output lists the polarizability (first order) or α value of the computed structure, again in a variety of units. |
|
|
The output here describes the second order polarizability or hyperpolarizability. This value is commonly referred to as β. |
|
|
This section of the output lists the third order polarizability or the second order hyperpolarizability. This value is commonly referred to as γ. |
The following is the same as the above example for KPOLAR except that it uses APOLAR instead.
am1 rhf singlet t=auto truste apolar mpg mpgcrt=.5000 Phenylpyridine APOLAR, MPG, MPGCRT C 0.000000 0 0.000000 0 0.000000 0 0 0 0 C 1.395583 1 0.000000 0 0.000000 0 1 0 0 C 1.395583 1 118.833164 1 0.000000 0 2 1 0 C 1.401542 1 119.382979 1 -0.000001 1 3 2 1 N 1.343595 1 120.467983 1 0.000001 1 4 3 2 C 1.401542 1 119.382979 1 0.000001 1 1 2 3 H 1.070000 1 120.308511 1 -180.000000 1 1 2 3 H 1.070000 1 120.308511 1 180.000000 1 3 2 1 H 1.070000 1 119.766009 1 -180.000000 1 4 3 2 H 1.070000 1 119.766009 1 -179.999999 1 6 1 2 C 1.540000 1 120.583418 1 -179.999999 1 2 1 6 C 1.395160 1 119.997223 1 90.005274 1 11 2 1 C 1.394712 1 120.008632 1 -179.972926 1 12 11 2 C 1.395427 1 119.994165 1 -0.056843 1 13 12 11 C 1.394825 1 119.993992 1 0.034114 1 14 13 12 C 1.394829 1 120.004320 1 -90.000000 1 11 2 1 H 1.099655 1 119.980770 1 -0.052026 1 12 11 2 H 1.099680 1 120.012795 1 179.961852 1 13 12 11 H 1.099680 1 119.981142 1 -179.996436 1 14 13 12 H 1.099761 1 120.011343 1 -179.999514 1 15 14 13 H 1.099604 1 120.007997 1 -0.005550 1 16 11 2 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-04-06-13-20-07-0000021810-hpux
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 8.15.6
* Presented by:
*
* Semichem, Inc.
* PO Box 1649
* Shawnee KS 66222
* (913)268-3271
* (913)268-3445 (fax)
*
* TRUSTE - MINIMISE ENERGY USING TRUST REGION
* MPG - PRINT MOLECULAR POINT GROUP DATA FOR MULTIPLE CRITERIA
* MPGCRT= - MOLECULAR POINT GROUP CRITERION IS 0.500000
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* APOLAR - CALCULATE ELECTRIC FIELD RESPONSE TENSORS
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 RHF SINGLET T=AUTO TRUSTE APOLAR MPG MPGCRT=.5000
Phenylpyridine
APOLAR, MPG, MPGCRT
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 1.39558 * 1
3 C 1.39558 * 118.83316 * 2 1
4 C 1.40154 * 119.38298 * -0.00000 * 3 2 1
5 N 1.34360 * 120.46798 * 0.00000 * 4 3 2
6 C 1.40154 * 119.38298 * 0.00000 * 1 2 3
7 H 1.07000 * 120.30851 * -180.00000 * 1 2 3
8 H 1.07000 * 120.30851 * 180.00000 * 3 2 1
9 H 1.07000 * 119.76601 * -180.00000 * 4 3 2
10 H 1.07000 * 119.76601 * -180.00000 * 6 1 2
11 C 1.54000 * 120.58342 * -180.00000 * 2 1 6
12 C 1.39516 * 119.99722 * 90.00527 * 11 2 1
13 C 1.39471 * 120.00863 * -179.97293 * 12 11 2
14 C 1.39543 * 119.99416 * -0.05684 * 13 12 11
15 C 1.39482 * 119.99399 * 0.03411 * 14 13 12
16 C 1.39483 * 120.00432 * -90.00000 * 11 2 1
17 H 1.09966 * 119.98077 * -0.05203 * 12 11 2
18 H 1.09968 * 120.01279 * 179.96185 * 13 12 11
19 H 1.09968 * 119.98114 * -179.99644 * 14 13 12
20 H 1.09976 * 120.01134 * -179.99951 * 15 14 13
21 H 1.09960 * 120.00800 * -0.00555 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2V 0.50000000
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)
-------------------------
* External Contributors *
-------------------------
Molecular Point Group Module:
-----------------------------
The molecular point group symmetry determination module
found in AMPAC was contributed by David Danovich.
Analytical and Finite Field Electric Response Module:
-----------------------------------------------------
The electric response calculation method
was contributed by Daniel Liotard at University of Bordeaux.
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.3956 0.0000 0.0000
3 6 2.0686 1.2226 0.0000
4 6 1.3304 2.4139 -0.0000
5 7 -0.0128 2.3831 -0.0000
6 6 -0.6877 1.2212 -0.0000
7 1 -0.5400 -0.9238 0.0000
8 1 3.1383 1.2501 0.0000
9 1 1.8401 3.3547 -0.0000
10 1 -1.7576 1.2284 -0.0000
11 6 2.1791 -1.3258 -0.0000
12 6 2.5341 -1.9262 -1.2083
13 6 3.2432 -3.1272 -1.2086
14 6 3.5987 -3.7277 -0.0001
15 6 3.2442 -3.1271 1.2078
16 6 2.5340 -1.9262 1.2079
17 1 2.2535 -1.4529 -2.1604
18 1 3.5225 -3.6008 -2.1609
19 1 4.1579 -4.6746 -0.0006
20 1 3.5242 -3.6001 2.1603
21 1 2.2545 -1.4531 2.1603
STANDARD DEVIATION ON ENERGY (KCAL) 0.00000014510
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.00004033 0.00009111 0.00009426
AM1 RHF SINGLET T=AUTO TRUSTE APOLAR MPG MPGCRT=.5000
Phenylpyridine
APOLAR, MPG, MPGCRT
GEOMETRY OPTIMISED : ENERGY MINIMISED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.15.6
Apr-06-2004
FINAL HEAT OF FORMATION = 58.652823 kcal
= 245.462065 kJ
ELECTRONIC ENERGY = -8959.347137 eV
CORE-CORE REPULSION = 7221.193525 eV
TOTAL ENERGY = -1738.153612 eV
GRADIENT NORM = 0.111820
RMS GRADIENT NORM = 0.014811
UNSTABLE MODE(S) = 0 ( ESTIMATE )
IONISATION POTENTIAL = 9.755390 eV
MOLECULAR POINT GROUP = C2V 0.500000
NO. OF FILLED LEVELS = 29 (OCC = 2)
MOLECULAR WEIGHT = 155.199
SCF CALCULATIONS = 10
COMPUTATION TIME = 0.24 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 1.40147 * 1
3 C 1.40144 * 118.41190 * 2 1
4 C 1.40602 * 118.56533 * 0.00057 * 3 2 1
5 N 1.34707 * 123.67236 * -0.00068 * 4 3 2
6 C 1.40598 * 118.57119 * -0.00031 * 1 2 3
7 H 1.09779 * 120.91727 * -180.00117 * 1 2 3
8 H 1.09779 * 120.91265 * 180.00084 * 3 2 1
9 H 1.10482 * 120.59705 * -180.00036 * 4 3 2
10 H 1.10482 * 120.59834 * -179.99886 * 6 1 2
11 C 1.46519 * 120.80027 * -180.00147 * 2 1 6
12 C 1.40054 * 120.20061 * 90.00461 * 11 2 1
13 C 1.39396 * 120.07035 * -179.99516 * 12 11 2
14 C 1.39473 * 120.18018 * -0.01079 * 13 12 11
15 C 1.39471 * 119.90118 * 0.00610 * 14 13 12
16 C 1.40051 * 120.20180 * -89.99658 * 11 2 1
17 H 1.10016 * 119.85209 * 0.00549 * 12 11 2
18 H 1.09997 * 119.78696 * 179.99319 * 13 12 11
19 H 1.09979 * 120.05244 * -179.99439 * 14 13 12
20 H 1.09997 * 120.03184 * -180.00194 * 15 14 13
21 H 1.10016 * 119.85454 * -0.00414 * 16 11 2
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.00000010
C1 0.00000100
C1 0.00001000
C1 0.00010000
C2 0.00100000
C2V 0.50000000
RHF EIGENVALUES
-40.59341 -39.12482 -34.41761 -31.61533 -31.50686 -30.50806 -24.94846 -24.07880
-23.36726 -22.03502 -18.39012 -17.12076 -16.90349 -16.61596 -15.91659 -15.62577
-14.41127 -14.37448 -14.21046 -14.12052 -13.56765 -12.52113 -12.31459 -12.16762
-10.67549 -10.49711 -9.93756 -9.85883 -9.75539 0.15318 0.17890 0.22162
0.36119 2.68149 2.73973 3.43404 3.55207 3.83641 3.86462 3.88953
3.95918 4.00450 4.02701 4.28260 4.42114 4.52918 4.69755 4.75911
4.93486 5.06172 5.21723 5.36804 5.39541 5.50228 5.66371 5.89821
6.82507
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.1685 4.1685
2 C -0.0025 4.0025
3 C -0.1685 4.1685
4 C -0.0748 4.0748
5 N -0.1373 5.1373
6 C -0.0748 4.0748
7 H 0.1484 0.8516
8 H 0.1484 0.8516
9 H 0.1593 0.8407
10 H 0.1593 0.8407
11 C -0.0548 4.0548
12 C -0.1125 4.1125
13 C -0.1311 4.1311
14 C -0.1240 4.1240
15 C -0.1311 4.1311
16 C -0.1125 4.1125
17 H 0.1379 0.8621
18 H 0.1341 0.8659
19 H 0.1332 0.8668
20 H 0.1341 0.8659
21 H 0.1379 0.8621
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 0.626 -1.049 0.000 1.222
HYBRID 0.524 -0.879 0.000 1.023
SUM 1.149 -1.928 0.000 2.244
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.4015 0.0000 0.0000
3 C 2.0683 1.2326 0.0000
4 C 1.3020 2.4115 0.0000
5 N -0.0449 2.4268 0.0000
6 C -0.6724 1.2348 0.0000
7 H -0.5640 -0.9418 -0.0000
8 H 3.1650 1.2805 -0.0000
9 H 1.7929 3.4013 0.0000
10 H -1.7765 1.2739 0.0000
11 C 2.1517 -1.2585 0.0000
12 C 2.5125 -1.8637 -1.2104
13 C 3.2262 -3.0611 -1.2072
14 C 3.5839 -3.6609 0.0001
15 C 3.2263 -3.0610 1.2073
16 C 2.5124 -1.8637 1.2104
17 H 2.2315 -1.3919 -2.1637
18 H 3.5071 -3.5323 -2.1606
19 H 4.1470 -4.6056 0.0001
20 H 3.5072 -3.5323 2.1607
21 H 2.2312 -1.3920 2.1637
ATOMIC ORBITAL ELECTRON POPULATIONS
1.22812 0.93312 0.98607 1.02124 1.18771 0.92797 0.92421 0.96260
1.22813 1.00303 0.91616 1.02123 1.24473 0.91160 0.97331 0.94518
1.71686 1.06801 1.24195 1.11047 1.24473 1.00180 0.88311 0.94519
0.85165 0.85163 0.84067 0.84066 1.18514 0.99470 0.94075 0.93421
1.21859 0.97690 0.95064 0.96640 1.21826 0.98447 0.95334 0.97503
1.21909 0.99176 0.99171 0.92141 1.21826 0.98446 0.95335 0.97503
1.21859 0.97690 0.95065 0.96639 0.86213 0.86589 0.86680 0.86589
0.86213
VARIATIONAL DIPOLE MOMENT, POLARIZABILITY, 1ST AND 2ND HYPERPOLARIZABILITY
CALCULATED IN THE GENUINE CARTESIAN FRAME.
--------------------------------------------------------------------------
ZERO FIELD HEAT OF FORMATION= 58.6528 (kcal/mol)
PERMANENT DIPOLE= 1.14915 -1.92785 0.00002 (debye)
0.452144 -0.758528 0.000008 (au)
APPLIED ELECTRIC FIELD MAGNITUDE: 0.00100 (au) 0.05142 (V/cm)
STANDARD DEVIATION "std" FROM A LEAST SQUARE FIT ON 20 APPLIED FIELDS,
IN DODECAEDRAL ORIENTATIONS.
********************** VARIATIONAL DIPOLE (MU) ********************
X Y Z MAGNITUDE
(au) 0.4521 -0.7585 0.0000 0.8831
(debye) 1.1491 -1.9278 0.0000 2.2443
********************** POLARIZABILITY (ALPHA) *********************
XX std YY std ZZ std AVERAGE std
(au) 94.6957 6.1D-06 132.0314 6.0D-06 75.7031 6.1D-06 100.8101 3.8D-06
(A**3) 14.0316 9.1D-07 19.5639 8.9D-07 11.2174 9.0D-07 14.9376 5.7D-07
esu(-24) 28.0633 1.8D-06 39.1278 1.8D-06 22.4348 1.8D-06 29.8753 1.1D-06
XY std XZ std YZ std
(au) -34.5295 4.4D-06 -0.0003 4.3D-06 -0.0014 3.9D-06
(A**3) -5.1164 6.5D-07 -0.0000 6.4D-07 -0.0002 5.8D-07
esu(-24) -10.2329 1.3D-06 -0.0001 1.3D-06 -0.0004 1.2D-06
*********************** SECOND-ORDER (BETA) ***********************
XXX std YYY std ZZZ std
(au) 2.9876D+01 6.4D-03 -6.2043D+00 6.3D-03 3.3599D-03 6.3D-03
esu(-33) 2.5864D+02 5.5D-02 -5.3711D+01 5.5D-02 2.9087D-02 5.5D-02
XXY std XXZ std YYZ std
(au) -5.8813D-01 4.1D-03 6.1697D-04 4.1D-03 -1.2805D-02 4.1D-03
esu(-33) -5.0915D+00 3.5D-02 5.3412D-03 3.6D-02 -1.1086D-01 3.6D-02
XYY std XZZ std YZZ std
(au) -2.5860D+01 4.2D-03 9.3886D+00 4.1D-03 -1.5757D+01 4.2D-03
esu(-33) -2.2388D+02 3.6D-02 8.1278D+01 3.6D-02 -1.3641D+02 3.6D-02
XYZ std
(au) -7.2144D-04 3.1D-03
esu(-33) -6.2456D-03 2.7D-02
VECTOR COMPONENTS GIVEN BY: Bi=(3/5)*(Bi11+Bi22+Bi33)
X std Y std Z std
(au) 8.0426D+00 4.2D-03 -1.3530D+01 4.2D-03 -5.2971D-03 4.2D-03
esu(-33) 6.9626D+01 3.7D-02 -1.1713D+02 3.7D-02 -4.5858D-02 3.7D-02
VALUE OF BETA ALONG MU, GIVEN BY: (B,MU)/(MU,MU)**(1/2):
(au) 1.5740D+01 4.2D-03 esu(-33) 1.3626D+02 3.7D-02
************************ THIRD-ORDER (GAMMA) ***********************
XXXX std YYYY std ZZZZ std
(au) 6.1181D+03 5.3D+01 1.6614D+04 4.7D+01 1.9900D+03 4.6D+01
esu(-39) 3.0904D+03 2.7D+01 8.3918D+03 2.4D+01 1.0052D+03 2.3D+01
XXXY std XXXZ std YYYZ std
(au) -4.3870D+03 1.6D+01 2.0904D+01 2.2D+01 -4.1864D+01 1.7D+01
esu(-39) -2.2160D+03 8.1D+00 1.0559D+01 1.1D+01 -2.1146D+01 8.8D+00
XXYY std XXZZ std YYZZ std
(au) 4.1858D+03 1.5D+01 9.3094D+02 1.5D+01 9.5902D+02 1.5D+01
esu(-39) 2.1143D+03 7.8D+00 4.7023D+02 7.7D+00 4.8442D+02 7.7D+00
XYYY std XZZZ std YZZZ std
(au) -5.2970D+03 2.6D+01 1.1723D+01 2.4D+01 5.2735D+00 2.1D+01
esu(-39) -2.6756D+03 1.3D+01 5.9217D+00 1.2D+01 2.6637D+00 1.1D+01
XXYZ std XYYZ std XYZZ std
(au) -5.1186D+00 7.9D+00 9.9204D+00 9.2D+00 -2.3057D+01 1.2D+01
esu(-39) -2.5855D+00 4.0D+00 5.0110D+00 4.7D+00 -1.1646D+01 5.9D+00
AVERAGE GAMMA GIVEN BY: (GXXXX + GYYYY + GZZZZ + 2(GXXYY + GXXZZ + GYYZZ))/5
(au) 7.3746D+03 2.5D+01 esu(-39) 3.7251D+03 1.3D+01
VARIATIONAL DIPOLE MOMENT, POLARIZABILITY, 1ST AND 2ND HYPERPOLARIZABILITY 
EXPRESSED IN THE PRINCIPLE AXES (BODY FRAME).
--------------------------------------------------------------------------
CENTER OF MASS AT ORIGIN, (RIGHT-HANDED) PRINCIPLE AXES AS:
X, MOMENT= -0.279876 10**(-40)gram.cm**2
UNIT VECTOR: -0.8589659 -0.5120327 -0.0003796
Y, MOMENT= -0.004149 10**(-40)gram.cm**2
UNIT VECTOR: -0.0003301 -0.0001876 0.9999999
Z, MOMENT= -0.279878 10**(-40)gram.cm**2
UNIT VECTOR: -0.5120327 0.8589659 -0.0000078
PERMANENT DIPOLE= 0.00004 0.00000 -2.24436 (debye)
0.000015 0.000002 -0.883062 (au)
********************** VARIATIONAL DIPOLE (MU) ********************
X Y Z MAGNITUDE
(au) 0.0000 0.0000 -0.8831 0.8831
(debye) 0.0000 0.0000 -2.2443 2.2443 
********************** POLARIZABILITY (ALPHA) *********************
XX std YY std ZZ std AVERAGE std
(au) 74.1109 6.3D-06 75.7031 6.1D-06 152.6163 6.4D-06 100.8101 3.8D-06
(A**3) 10.9815 9.3D-07 11.2174 9.0D-07 22.6141 9.4D-07 14.9376 5.7D-07
esu(-24) 21.9629 1.9D-06 22.4348 1.8D-06 45.2281 1.9D-06 29.8753 1.1D-06
XY std XZ std YZ std
(au) 0.0003 4.2D-06 0.0028 4.1D-06 -0.0004 4.0D-06
(A**3) 0.0000 6.2D-07 0.0004 6.0D-07 -0.0001 6.0D-07
esu(-24) 0.0001 1.2D-06 0.0008 1.2D-06 -0.0001 1.2D-06 
*********************** SECOND-ORDER (BETA) ***********************
XXX std YYY std ZZZ std
(au) 3.6451D-02 6.3D-03 2.9325D-03 6.3D-03 2.0969D+01 6.4D-03
esu(-33) 3.1556D-01 5.5D-02 2.5387D-02 5.5D-02 1.8153D+02 5.6D-02
XXY std XXZ std YYZ std
(au) -3.7521D-03 4.1D-03 -2.8860D+01 4.2D-03 -1.8342D+01 4.2D-03
esu(-33) -3.2483D-02 3.6D-02 -2.4984D+02 3.6D-02 -1.5879D+02 3.6D-02
XYY std XZZ std YZZ std
(au) 3.8056D-03 4.1D-03 -7.8622D-03 4.1D-03 -8.2024D-03 4.1D-03
esu(-33) 3.2946D-02 3.6D-02 -6.8064D-02 3.5D-02 -7.1009D-02 3.5D-02
XYZ std
(au) 2.2538D-03 3.1D-03
esu(-33) 1.9512D-02 2.7D-02 
VECTOR COMPONENTS GIVEN BY: Bi=(3/5)*(Bi11+Bi22+Bi33)
X std Y std Z std
(au) 1.9437D-02 4.2D-03 -5.4132D-03 4.2D-03 -1.5740D+01 4.2D-03
esu(-33) 1.6827D-01 3.7D-02 -4.6863D-02 3.7D-02 -1.3626D+02 3.7D-02
VALUE OF BETA ALONG MU, GIVEN BY: (B,MU)/(MU,MU)**(1/2):
(au) 1.5740D+01 4.2D-03 esu(-33) 1.3626D+02 3.7D-02
************************ THIRD-ORDER (GAMMA) ***********************
XXXX std YYYY std ZZZZ std
(au) 1.1930D+03 4.8D+01 1.9900D+03 4.6D+01 2.3222D+04 5.9D+01
esu(-39) 6.0262D+02 2.4D+01 1.0052D+03 2.3D+01 1.1730D+04 3.0D+01
XXXY std XXXZ std YYYZ std
(au) -9.1221D+00 2.0D+01 -5.0729D+00 2.4D+01 -1.4673D+00 2.4D+01
esu(-39) -4.6077D+00 1.0D+01 -2.5624D+00 1.2D+01 -7.4117D-01 1.2D+01
XXYY std XXZZ std YYZZ std
(au) 9.1802D+02 1.6D+01 3.3441D+03 1.4D+01 9.7195D+02 1.6D+01
esu(-39) 4.6371D+02 7.9D+00 1.6892D+03 7.1D+00 4.9095D+02 8.2D+00
XYYY std XZZZ std YZZZ std
(au) -1.2480D+01 2.2D+01 -4.8505D+00 1.5D+01 -4.3882D+01 1.5D+01
esu(-39) -6.3039D+00 1.1D+01 -2.4501D+00 7.6D+00 -2.2166D+01 7.4D+00
XXYZ std XYYZ std XYZZ std
(au) -1.2082D+01 1.1D+01 -1.3953D+00 1.1D+01 7.0091D+00 9.1D+00
esu(-39) -6.1027D+00 5.6D+00 -7.0477D-01 5.4D+00 3.5404D+00 4.6D+00 
AVERAGE GAMMA GIVEN BY: (GXXXX + GYYYY + GZZZZ + 2(GXXYY + GXXZZ + GYYZZ))/5
(au) 7.3746D+03 2.5D+01 esu(-39) 3.7251D+03 1.3D+01
FULL COMPUTATION TIME : 0.51 SECONDS
Process Info: 0.7u 0.3s 0:02 49%
|
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The molecular point group of the input geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
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The molecular point group of the optimized geometry is listed here. Because of keyword MPG, the point group symmetry is listed for several different values of the symmetry threshold. |
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The APOLAR output in the genuine Cartesian frame begins here begins here. |
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This section presents values of the dipole moment in the genuine Cartesian frame. |
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This section of the output lists the polarizability (first order) or α value of the computed structure in the genuine Cartesian frame. |
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The output here describes the second order polarizability or hyperpolarizability. This value is commonly referred to as β. Values reported in the genuine Cartesian frame. |
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This section of the output lists the third order polarizability or the second order hyperpolarizability. This value is commonly referred to as γ. Values reported in the genuine Cartesian frame. |
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The APOLAR output in the body (inertial) frame begins here. |
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This section presents values of the dipole moment in the inertial frame. |
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This section of the output lists the polarizability (first order) or α value of the computed structure in the inertial frame. |
|
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The output here describes the second order polarizability or hyperpolarizability. This value is commonly referred to as β. Values reported in the inertial frame. |
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This section of the output lists the third order polarizability or the second order hyperpolarizability. This value is commonly referred to as γ. Values reported in the inertial frame. |
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| Configuration Interaction |  |
Simulated Annealing |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||