| Chapter 32. Natural Bond Orbital Analysis (NBO) | ||
|---|---|---|
|
Part II. AMPAC™ 10 Examples |  |
| Chapter 32. Natural Bond Orbital Analysis (NBO) | ||
|---|---|---|
|
|
Part II. AMPAC™ 10 Examples | |
Table of Contents
Keyword NBO turns on the natural bond orbital analsys (NBO version 3.0 by E. D. Glendening, A. E. Reed, J. E. Carpenter). The primary purpose is to determine the natural bond orbitals for a molecule and then use them to analyze various properties of the molecule.
The example provided here is methylamine with all of the main types of analysis turned on (NBO=3). Each data section is noted and described.
am1 rhf singlet 1scf nbo=3 
Methylamine (CH5N) (Pople-Gordon standard geometry)
NBO
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
N 1.470000 1 0.000000 0 0.000000 0 1 0 0
H 1.090000 1 109.471230 1 0.000000 0 1 2 0
H 1.090000 1 109.471230 1 120.000000 1 1 2 3
H 1.090000 1 109.471230 1 240.000000 1 1 2 3
H 1.010000 1 109.471230 1 60.000000 1 2 1 3
H 1.010000 1 109.471230 1 300.000000 1 2 1 3
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
|
Keyword NBO activates the use of the natural bond orbital analysis. By default (equivalent to NBO = 2), natural population analysis (NPA) and natural bond orbitals (NBO) analysis will be performed. For the same of completeness, this job uses NBO = 3, which includes the natural localized molecular orbital (NLMO) analysis and the dipole moment analysis. |
Timestamp: 2012-11-12-12-06-24-0000001A64-win64
User Info: John Millam, Nahum,
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 10.1.2
* Presented by:
*
* Semichem, Inc.
* www.semichem.com
*
* Licensed to: Every User
* Contact Name: Roy Dennington
*
* AM1 - THE AM1 HAMILTONIAN TO BE USED
* RHF - RESTRICTED HARTREE-FOCK CALCULATION
* 1SCF - READ KEYWORD BUT DO 1 SCF AND THEN STOP
* NBO - PERORM NATURAL BONDER ORDER ANALYSIS
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* CMD-LINE -NPROC= 2 - USE SPECIFIED NUMBER OF PROCESSORS
*******************************************************************************
AM1 RHF SINGLET 1SCF NBO=3
Methylamine (CH5N) (Pople-Gordon standard geometry)
NBO
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 N 1.47000 * 1
3 H 1.09000 * 109.47123 * 1 2
4 H 1.09000 * 109.47123 * 120.00000 * 1 2 3
5 H 1.09000 * 109.47123 * 240.00000 * 1 2 3
6 H 1.01000 * 109.47123 * 60.00000 * 2 1 3
7 H 1.01000 * 109.47123 * 300.00000 * 2 1 3
NUMBER OF PROCESSORS TO BE USED= 2
NUMBER OF PROCESSORS AVAILABLE = 4
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 7
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
N (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985).
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 N 1.47000000 0.00000000 0.00000000
3 H -0.36333350 1.02766180 0.00000000
4 H -0.36333350 -0.51383090 -0.88998122
5 H -0.36333350 -0.51383090 0.88998122
6 H 1.80666682 0.47611854 0.82466150
7 H 1.80666682 0.47611854 -0.82466150
AM1 RHF SINGLET 1SCF NBO=3
Methylamine (CH5N) (Pople-Gordon standard geometry)
NBO
1SCF WAS SPECIFIED, SO NO OPTIMIZATION ATTEMPTED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 10.1.2
Nov-12-2012
FINAL HEAT OF FORMATION = -5.050654 kcal
= -21.136985 kJ
ELECTRONIC ENERGY = -996.079409 eV
CORE-CORE REPULSION = 592.047769 eV
TOTAL ENERGY = -404.031640 eV
GRADIENT NORM = 0.000000
RMS GRADIENT NORM = 0.000000
IONIZATION POTENTIAL = 9.858952 eV
HOMO-LUMO GAP = 13.574208 eV
MOLECULAR WEIGHT = 31.057200
MOLECULAR POINT GROUP = Cs 0.100000
NO. OF FILLED LEVELS = 7 (OCC = 2)
TOTAL NUMBER OF ORBITALS = 13
SCF CALCULATIONS = 1
WALL CLOCK TIME = 0.08 SECONDS
COMPUTATION TIME = 0.03 SECONDS
PROCESSORS USED = 2
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 N 1.47000 * 1
3 H 1.09000 * 109.47123 * 1 2
4 H 1.09000 * 109.47123 * 120.00000 * 1 2 3
5 H 1.09000 * 109.47123 * 240.00000 * 1 2 3
6 H 1.01000 * 109.47123 * 60.00000 * 2 1 3
7 H 1.01000 * 109.47123 * 300.00000 * 2 1 3
MOLECULAR POINT GROUP SYMMETRY CRITERIA
Cs 0.10000000
RHF EIGENVALUES
-35.10927 -25.64878 -16.94723 -15.32989 -14.15985 -12.72172
-9.85895 3.71526 4.37958 4.43250 4.92138 5.93892
6.20804
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM CHARGE ATOM ELECTRON DENSITY
1 C -0.1328 4.1328
2 N -0.3474 5.3474
3 H 0.0335 0.9665
4 H 0.0849 0.9151
5 H 0.0849 0.9151
6 H 0.1385 0.8615
7 H 0.1385 0.8615
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. -0.404 0.380 0.000 0.554
HYBRID -0.193 1.119 0.000 1.136
SUM -0.597 1.499 0.000 1.613
CARTESIAN COORDINATES
ATOM X Y Z
1 C 0.00000000 0.00000000 0.00000000
2 N 1.47000000 0.00000000 0.00000000
3 H -0.36333350 1.02766180 0.00000000
4 H -0.36333350 -0.51383090 -0.88998122
5 H -0.36333350 -0.51383090 0.88998122
6 H 1.80666682 0.47611854 0.82466150
7 H 1.80666682 0.47611854 -0.82466150
ATOMIC ORBITAL ELECTRON POPULATIONS
1.22144 0.88965 0.99222 1.02948 1.60273 1.08204
1.59247 1.07016 0.96654 0.91513 0.91513 0.86151
0.86151
*******************************************************************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
*******************************************************************************
NBO ACTIVE OPTIONS: 
3CBOND - INCLUDE 3-CENTER BONDS IN SEARCH
RESONANCE - ALLOW HIGHLY DELOCALIZED STRUCTURES
NPA - NATURAL POPULATION ANALYSIS
PRNTHYBS - PRINT NBO HYBRID INFORMATION
E2PERT - PRINT PERTURBATION THEORY ENERGY ANALYSIS TABLE
NBOSUM - PRINT NBO SUMMARY TABLE
BEND - PRINT NHO DIRECTIONAL ANALYSIS TABLE
NLMO - COMPUTE AND PRINT SUMMARY TABLE OF NLMOs
DIPOLE - PRINT MOLECULAR DIPOLE MOMENT ANALYSIS
NBO= 3 - ACTION/PRINT LEVEL
NBO THRESHOLDS AND UNITS:
THRSET= 1.90 - THRESHOLD FOR ORBITAL OCCUPANCY [IN ELECTRONS]
PRJSET= 0.20 - PROJECTION THRESHOLD FOR HYBRIDS [UNITLESS]
ACCTHR= 0.10 - ACCEPTOR THRESHOLD [IN ELECTRONS]
E2THR= 0.50 - ENERGY THRESHOLD FOR E2PERT [IN KCAL/MOL]
ATHR= 1.00 - ANGLE THRESHOLD FOR BEND [IN DEGREES]
PTHR= 25.00 - PERCENT THRESHOLD FOR BEND [IN PERCENT]
ETHR= 0.10 - ELECTRON THRESHOLD FOR BEND [IN ELECTRONS]
DTHR= 0.02 - DIPOLE MOMENT THRESHOLD FOR DIPOLE ANALYSIS [IN DEBYE]
NATURAL ATOMIC ORBITAL OCCUPANCIES (TOTAL DENSITY): 
AO # ATOM # TYPE TYPE(AO) OCCUPANCY ENERGY
-----------------------------------------------------------------
1 1 C S Val( 2s) 1.22144 -16.19276
2 1 C Px Val( 2p) 0.88965 -4.71482
3 1 C Py Val( 2p) 0.99222 -4.71816
4 1 C Pz Val( 2p) 1.02948 -4.94440
5 2 N S Val( 2s) 1.60273 -22.82853
6 2 N Px Val( 2p) 1.08204 -6.04330
7 2 N Py Val( 2p) 1.59247 -8.16925
8 2 N Pz Val( 2p) 1.07016 -5.77916
9 3 H S Val( 1s) 0.96654 -5.78144
10 4 H S Val( 1s) 0.91513 -5.24232
11 5 H S Val( 1s) 0.91513 -5.24232
12 6 H S Val( 1s) 0.86151 -5.26178
13 7 H S Val( 1s) 0.86151 -5.26178
[ 4 ELECTRONS FOUND IN THE EFFECTIVE CORE POTENTIAL]
SUMMARY OF NATURAL POPULATION ANALYSIS (TOTAL DENSITY): 
NATURAL POPULATION
NATURAL ---------------------------------------------------
ATOM # CHARGE CORE VALENCE RYDBERG TOTAL
-----------------------------------------------------------------------------
1 C -0.13279 2.00000 4.13279 0.00000 6.13279
2 N -0.34740 2.00000 5.34740 0.00000 7.34740
3 H 0.03346 0.00000 0.96654 0.00000 0.96654
4 H 0.08487 0.00000 0.91513 0.00000 0.91513
5 H 0.08487 0.00000 0.91513 0.00000 0.91513
6 H 0.13849 0.00000 0.86151 0.00000 0.86151
7 H 0.13849 0.00000 0.86151 0.00000 0.86151
=============================================================================
* Total * 0.00000 4.00000 14.00000 0.00000 18.00000
NATURAL POPULATION
---------------------------------------------------------------
EFFECTIVE CORE 4.00000
VALENCE 14.00000 (100.0000% of 14)
NATURAL MINIMAL BASIS 18.00000 (100.0000% of 18)
NATURAL RYDBERG BASIS 0.00000 ( 0.0000% of 18)
---------------------------------------------------------------
NATURAL ELECTRON CONFIGURATION (TOTAL DENSITY): 
ATOM # NATURAL ELECTRON CONFIGURATION
---------------------------------------------------
1 C [core]2s( 1.22)2p( 2.91)
2 N [core]2s( 1.60)2p( 3.74)
3 H 1s( 0.97)
4 H 1s( 0.92)
5 H 1s( 0.92)
6 H 1s( 0.86)
7 H 1s( 0.86)
---------------------------------------------------
NATURAL BOND ORBITAL ANALYSIS (TOTAL DENSITY): 
OCCUPANCIES LEWIS STRUCTURE LOW HIGH
OCC. ------------------------ ------------------------ OCC OCC
CYCLE THRESH. LEWIS NON-LEWIS CR BD 3C LP (L) (NL) DEV
=====================================================================================
1(1) 1.90 17.92327 0.07673 0 6 0 1 0 0 0.02
=====================================================================================
STRUCTURE ACCEPTED: NO LOW OCCUPANCY LEWIS ORBITALS
SUMMARY OF NATURAL LEWIS OCCUPATIONS (TOTAL DENSITY): 
--------------------------------------------------------------
EFFECTIVE CORE 4.00000
VALENCE LEWIS 13.92327 ( 99.452% of 14)
================== ==================================
TOTAL LEWIS 17.92327 ( 99.574% of 18)
-----------------------------------------------------------
VALENCE NON-LEWIS 0.07673 ( 0.426% of 18)
RYDBERG NON-LEWIS 0.00000 ( 0.000% of 18)
================== ==================================
TOTAL NON-LEWIS 0.07673 ( 0.426% of 18)
--------------------------------------------------------------
NBO ORBITAL ANALYSIS (TOTAL DENSITY): 
(OCCUPANCY) BOND ORBITAL/COEFFICIENTS/HYBRIDS
-------------------------------------------------------------------------------
1: ( 1.99095) BOND(1)[ 1 C ][ 2 N ]
1 C ( 45.72%) 0.6762 s( 19.64%)p 4.09( 80.36%)
0.4432 0.8959 0.0308 0.0000
2 N ( 54.28%) 0.7367 s( 16.25%)p 5.15( 83.75%)
0.4031 -0.9082 0.1128 0.0000
2: ( 1.99184) BOND(1)[ 1 C ][ 3 H ]
1 C ( 52.08%) 0.7217 s( 25.77%)p 2.88( 74.23%)
0.5077 -0.2792 0.8151 0.0000
3 H ( 47.92%) 0.6923 s(100.00%)
1.0000
3: ( 1.98864) BOND(1)[ 1 C ][ 4 H ]
1 C ( 54.27%) 0.7367 s( 27.29%)p 2.66( 72.71%)
0.5224 -0.2444 -0.4091 -0.7071
4 H ( 45.73%) 0.6762 s(100.00%)
1.0000
4: ( 1.98864) BOND(1)[ 1 C ][ 5 H ]
1 C ( 54.27%) 0.7367 s( 27.29%)p 2.66( 72.71%)
0.5224 -0.2444 -0.4091 0.7071
5 H ( 45.73%) 0.6762 s(100.00%)
1.0000
5: ( 1.98916) BOND(1)[ 2 N ][ 6 H ]
2 N ( 57.00%) 0.7550 s( 18.29%)p 4.47( 81.71%)
0.4277 0.2524 0.5034 0.7071
6 H ( 43.00%) 0.6557 s(100.00%)
1.0000
6: ( 1.98916) BOND(1)[ 2 N ][ 7 H ]
2 N ( 57.00%) 0.7550 s( 18.29%)p 4.47( 81.71%)
0.4277 0.2524 0.5034 -0.7071
7 H ( 43.00%) 0.6557 s(100.00%)
1.0000
7: ( 1.98489) LPAIR(1)[ 2 N ]
2 N (100.00%) 1.0000 s( 47.17%)p 1.12( 52.83%)
0.6868 0.2187 -0.6932 0.0000
8: ( 0.01048) BOND*(1)[ 1 C ][ 2 N ]
1 C ( 54.28%) 0.7367 s( 19.64%)p 4.09( 80.36%)
0.4432 0.8959 0.0308 0.0000
2 N ( 45.72%) -0.6762 s( 16.25%)p 5.15( 83.75%)
0.4031 -0.9082 0.1128 0.0000
9: ( 0.02306) BOND*(1)[ 1 C ][ 3 H ]
1 C ( 47.92%) 0.6923 s( 25.77%)p 2.88( 74.23%)
-0.5077 0.2792 -0.8151 0.0000
3 H ( 52.08%) -0.7217 s(100.00%)
-1.0000
10: ( 0.01069) BOND*(1)[ 1 C ][ 4 H ]
1 C ( 45.73%) 0.6762 s( 27.29%)p 2.66( 72.71%)
-0.5224 0.2444 0.4091 0.7071
4 H ( 54.27%) -0.7367 s(100.00%)
-1.0000
11: ( 0.01069) BOND*(1)[ 1 C ][ 5 H ]
1 C ( 45.73%) 0.6762 s( 27.29%)p 2.66( 72.71%)
-0.5224 0.2444 0.4091 -0.7071
5 H ( 54.27%) -0.7367 s(100.00%)
-1.0000
12: ( 0.01090) BOND*(1)[ 2 N ][ 6 H ]
2 N ( 43.00%) 0.6557 s( 18.29%)p 4.47( 81.71%)
-0.4277 -0.2524 -0.5034 -0.7071
6 H ( 57.00%) -0.7550 s(100.00%)
-1.0000
13: ( 0.01090) BOND*(1)[ 2 N ][ 7 H ]
2 N ( 43.00%) 0.6557 s( 18.29%)p 4.47( 81.71%)
-0.4277 -0.2524 -0.5034 0.7071
7 H ( 57.00%) -0.7550 s(100.00%)
-1.0000
NHO DIRECTIONALITY AND "BOND BENDING" (TOTAL DENSITY): 
[THRESHOLDS FOR PRINTING: ANGULAR DEVIATION > 1.0 DEGREE]
HYBRID P-CHARACTER > 25.0%
ORBITAL OCCUPANCY > 0.10e
LINE OF CENTERS HYBRID 1 HYBRID 2
--------------- ------------------- ------------------
THETA PHI THETA PHI DEV THETA PHI DEV NBO
==========================================================================================
90.0 0.0 90.0 2.0 2.0 90.0 172.9 7.1 1: BOND(1)[ 1 C ][ 2 N ]
144.7 234.7 146.0 239.1 2.8 -- -- -- 3: BOND(1)[ 1 C ][ 4 H ]
35.3 234.7 34.0 239.1 2.8 -- -- -- 4: BOND(1)[ 1 C ][ 5 H ]
35.3 54.7 38.5 63.4 6.1 -- -- -- 5: BOND(1)[ 2 N ][ 6 H ]
144.7 54.7 141.5 63.4 6.1 -- -- -- 6: BOND(1)[ 2 N ][ 7 H ]
-- -- 90.0 287.5 -- -- -- -- 7: LPAIR(1)[ 2 N ]
SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS (TOTAL DENSITY): 
THRESHOLD FOR PRINTING: 0.50 KCAL/MOL
E(2) E(j)-E(i) F(i,j) (i) DONOR NBO
KCAL/MOL eV eV (j) ACCPETOR NBO
================================================================================
WITHIN UNIT 1
1.40 24.90 0.872 1: BOND(1)[ 1 C ][ 2 N ]
9: BOND*(1)[ 1 C ][ 3 H ]
1.18 25.18 0.804 1: BOND(1)[ 1 C ][ 2 N ]
10: BOND*(1)[ 1 C ][ 4 H ]
1.18 25.18 0.804 1: BOND(1)[ 1 C ][ 2 N ]
11: BOND*(1)[ 1 C ][ 5 H ]
1.10 25.88 0.786 1: BOND(1)[ 1 C ][ 2 N ]
12: BOND*(1)[ 2 N ][ 6 H ]
1.10 25.88 0.786 1: BOND(1)[ 1 C ][ 2 N ]
13: BOND*(1)[ 2 N ][ 7 H ]
2.35 22.57 1.074 2: BOND(1)[ 1 C ][ 3 H ]
8: BOND*(1)[ 1 C ][ 2 N ]
0.56 22.10 0.518 2: BOND(1)[ 1 C ][ 3 H ]
9: BOND*(1)[ 1 C ][ 3 H ]
1.72 22.38 0.915 2: BOND(1)[ 1 C ][ 3 H ]
10: BOND*(1)[ 1 C ][ 4 H ]
1.72 22.38 0.915 2: BOND(1)[ 1 C ][ 3 H ]
11: BOND*(1)[ 1 C ][ 5 H ]
1.18 22.51 0.760 3: BOND(1)[ 1 C ][ 4 H ]
8: BOND*(1)[ 1 C ][ 2 N ]
1.96 22.05 0.971 3: BOND(1)[ 1 C ][ 4 H ]
9: BOND*(1)[ 1 C ][ 3 H ]
1.42 22.32 0.831 3: BOND(1)[ 1 C ][ 4 H ]
11: BOND*(1)[ 1 C ][ 5 H ]
2.54 23.03 1.127 3: BOND(1)[ 1 C ][ 4 H ]
12: BOND*(1)[ 2 N ][ 6 H ]
1.18 22.51 0.760 4: BOND(1)[ 1 C ][ 5 H ]
8: BOND*(1)[ 1 C ][ 2 N ]
1.96 22.05 0.971 4: BOND(1)[ 1 C ][ 5 H ]
9: BOND*(1)[ 1 C ][ 3 H ]
1.42 22.32 0.831 4: BOND(1)[ 1 C ][ 5 H ]
10: BOND*(1)[ 1 C ][ 4 H ]
2.54 23.03 1.127 4: BOND(1)[ 1 C ][ 5 H ]
13: BOND*(1)[ 2 N ][ 7 H ]
1.49 24.50 0.889 5: BOND(1)[ 2 N ][ 6 H ]
8: BOND*(1)[ 1 C ][ 2 N ]
1.36 24.32 0.848 5: BOND(1)[ 2 N ][ 6 H ]
10: BOND*(1)[ 1 C ][ 4 H ]
1.54 25.02 0.913 5: BOND(1)[ 2 N ][ 6 H ]
13: BOND*(1)[ 2 N ][ 7 H ]
1.49 24.50 0.889 6: BOND(1)[ 2 N ][ 7 H ]
8: BOND*(1)[ 1 C ][ 2 N ]
1.36 24.32 0.848 6: BOND(1)[ 2 N ][ 7 H ]
11: BOND*(1)[ 1 C ][ 5 H ]
1.54 25.02 0.913 6: BOND(1)[ 2 N ][ 7 H ]
12: BOND*(1)[ 2 N ][ 6 H ]
2.64 19.82 1.068 7: LPAIR(1)[ 2 N ]
9: BOND*(1)[ 1 C ][ 3 H ]
SUMMARY OF NATURAL BOND ORBITALS (TOTAL DENSITY): 
NBO AND PRINCIPLE DELOCALIATIONS
OCCUPANCY ENERGY (GEMINAL,VICINAL,REMOTE)
====================================================================================
MOLECULAR UNIT 1 (CH5N)
1: 1.99095 -20.60435 BOND(1)[ 1 C ][ 2 N ]
9(g),10(g),11(g),12(g),13(g)
2: 1.99184 -17.81023 BOND(1)[ 1 C ][ 3 H ]
8(g),10(g),11(g),9(g)
3: 1.98864 -17.75194 BOND(1)[ 1 C ][ 4 H ]
12(v),9(g),11(g),8(g)
4: 1.98864 -17.75194 BOND(1)[ 1 C ][ 5 H ]
13(v),9(g),10(g),8(g)
5: 1.98916 -19.74268 BOND(1)[ 2 N ][ 6 H ]
13(g),8(g),10(v)
6: 1.98916 -19.74268 BOND(1)[ 2 N ][ 7 H ]
12(g),8(g),11(v)
7: 1.98489 -15.52726 LPAIR(1)[ 2 N ]
9(v)
8: 0.01048 4.75593 BOND*(1)[ 1 C ][ 2 N ]
9: 0.02306 4.29356 BOND*(1)[ 1 C ][ 3 H ]
10: 0.01069 4.57244 BOND*(1)[ 1 C ][ 4 H ]
11: 0.01069 4.57244 BOND*(1)[ 1 C ][ 5 H ]
12: 0.01090 5.27836 BOND*(1)[ 2 N ][ 6 H ]
13: 0.01090 5.27836 BOND*(1)[ 2 N ][ 7 H ]
---------------------------------
TOTAL LEWIS 17.92327 ( 99.5737%)
VALENCE NON-NEWIS 0.07673 ( 0.4263%)
RYDBERG NON-LEWIS 0.00000 ( 0.0000%)
---------------------------------
TOTAL UNIT 1 18.00000 (100.0000%)
CHARGE UNIT 1 0.00000
NATURAL LOCALIZED MOLECULAR ORBITAL ANALYSIS (TOTAL DENSITY): 
MAXIMUM OFF-DIAGONAL ELEMENT OF DENSITY IN NLMO BASIS: 0.10982E-10
HYBRIDIZATION/POLARIZATION ANALYSIS OF NLMOs IN AO BASIS (TOTAL DENSITY):
NLMO/OCCUPANCY/PERCENT FROM PARENT NBO AND ATOMIC HYBRID CONTRIBUTIONS
-------------------------------------------------------------------------------
1: ( 2.00000) 99.5472% BOND(1)[ 1 C ][ 2 N ]
45.609% 1 C s( 23.42%)p 3.27( 76.58%)
54.136% 2 N s( 18.57%)p 4.38( 81.43%)
0.066% 3 H s(100.00%)
0.029% 4 H s(100.00%)
0.029% 5 H s(100.00%)
0.065% 6 H s(100.00%)
0.065% 7 H s(100.00%)
2: ( 2.00000) 99.5907% BOND(1)[ 1 C ][ 3 H ]
52.066% 1 C s( 31.25%)p 2.20( 68.75%)
0.084% 2 N s( 8.79%)p10.37( 91.21%)
47.726% 3 H s(100.00%)
0.062% 4 H s(100.00%)
0.062% 5 H s(100.00%)
3: ( 2.00000) 99.4315% BOND(1)[ 1 C ][ 4 H ]
54.079% 1 C s( 31.49%)p 2.18( 68.51%)
0.154% 2 N s( 25.63%)p 2.90( 74.37%)
0.071% 3 H s(100.00%)
45.468% 4 H s(100.00%)
0.046% 5 H s(100.00%)
0.181% 6 H s(100.00%)
4: ( 2.00000) 99.4315% BOND(1)[ 1 C ][ 5 H ]
54.079% 1 C s( 31.49%)p 2.18( 68.51%)
0.154% 2 N s( 25.63%)p 2.90( 74.37%)
0.071% 3 H s(100.00%)
0.046% 4 H s(100.00%)
45.468% 5 H s(100.00%)
0.181% 7 H s(100.00%)
5: ( 2.00000) 99.4569% BOND(1)[ 2 N ][ 6 H ]
0.218% 1 C s( 10.80%)p 8.26( 89.20%)
56.800% 2 N s( 20.59%)p 3.86( 79.41%)
0.034% 3 H s(100.00%)
0.117% 4 H s(100.00%)
42.757% 6 H s(100.00%)
0.070% 7 H s(100.00%)
6: ( 2.00000) 99.4569% BOND(1)[ 2 N ][ 7 H ]
0.218% 1 C s( 10.80%)p 8.26( 89.20%)
56.800% 2 N s( 20.59%)p 3.86( 79.41%)
0.034% 3 H s(100.00%)
0.117% 5 H s(100.00%)
0.070% 6 H s(100.00%)
42.757% 7 H s(100.00%)
7: ( 2.00000) 99.2414% LPAIR(1)[ 2 N ]
0.370% 1 C s( 4.54%)p21.02( 95.46%)
99.242% 2 N s( 46.96%)p 1.13( 53.04%)
0.326% 3 H s(100.00%)
0.030% 4 H s(100.00%)
0.030% 5 H s(100.00%)
DIPOLE MOMENT ANALYSIS (TOTAL DENSITY): 
[PRINT THRESHOLD: NET DIPOLE > 0.02 DEBYE]
NLMO BOND DIPOLE NBO BOND DIPOLE
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X Y Z TOTAL X Y Z TOTAL ORBITAL
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-0.86 -0.30 0.00 0.91 -0.82 -0.21 0.00 0.85 1: BOND(1)[ 1 C ][ 2 N ]
DELOC 9: -0.03 -0.06 0.00 0.07
DELOC 12: 0.02 -0.03 -0.04 0.05
DELOC 13: 0.02 -0.03 0.04 0.05
DELOC 10: -0.03 0.02 0.03 0.04
DELOC 11: -0.03 0.02 -0.03 0.04
0.54 -1.69 0.00 1.78 0.55 -1.60 0.00 1.69 2: BOND(1)[ 1 C ][ 3 H ]
DELOC 8: -0.08 -0.06 0.00 0.10
DELOC 10: 0.04 -0.02 0.06 0.07
DELOC 11: 0.04 -0.02 -0.06 0.07
0.40 0.76 1.34 1.59 0.43 0.76 1.31 1.58 3: BOND(1)[ 1 C ][ 4 H ]
DELOC 9: 0.04 -0.05 0.05 0.08
DELOC 12: -0.06 -0.02 -0.03 0.07
DELOC 11: 0.03 0.05 -0.01 0.06
DELOC 8: -0.04 0.01 0.03 0.06
0.40 0.76 -1.34 1.59 0.43 0.76 -1.31 1.58 4: BOND(1)[ 1 C ][ 5 H ]
DELOC 9: 0.04 -0.05 -0.05 0.08
DELOC 13: -0.06 -0.02 0.03 0.07
DELOC 10: 0.03 0.05 0.01 0.06
DELOC 8: -0.04 0.01 -0.03 0.06
-0.11 -0.54 -0.56 0.79 -0.18 -0.48 -0.57 0.77 5: BOND(1)[ 2 N ][ 6 H ]
DELOC 13: -0.02 -0.05 0.01 0.06
DELOC 8: 0.04 -0.02 -0.03 0.06
DELOC 10: 0.04 0.01 0.02 0.05
-0.11 -0.54 0.56 0.79 -0.18 -0.48 0.57 0.77 6: BOND(1)[ 2 N ][ 7 H ]
DELOC 12: -0.02 -0.05 -0.01 0.06
DELOC 8: 0.04 -0.02 0.03 0.06
DELOC 11: 0.04 0.01 -0.02 0.05
-0.86 3.05 0.00 3.17 -0.98 3.11 0.00 3.26 7: LPAIR(1)[ 2 N ]
DELOC 9: 0.11 -0.06 0.00 0.13
----------------------------------------------------
-0.60 1.50 0.00 1.61 -0.75 1.86 0.00 2.00 NET DIPOLE MOMENT
0.15 -0.36 0.00 0.39 DELOCALIZATION CORRECTION
----------------------------------------------------
-0.60 1.50 0.00 1.61 -0.60 1.50 0.00 1.61 TOTAL DIPOLE MOMENT
ELAPSED WALL CLOCK TIME : 0.11 SECONDS
FULL COMPUTATION TIME : 0.09 SECONDS
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Main header for the NBO data section. |
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List of NBO options and parameters used during the NBO analysis. The NBO options correspond to commands in the original NBO documentation and are not found in the Ampac keyword line. NBO=n determines the level of printing and corresponding the method keywords listed here. The NBO parameters are fixed to the default values and cannot be altered within AMPAC. |
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First table of results for natural population analysis. The number of electrons and the energy of each orbital. (These correspond to the diagonal elements of the density and Fock matrices respectively.) The results presented here are for the total density. For UHF, this table will appear two more times: the alpha and beta spin density cases. NOTE: for jobs with ROHF or C.I. (direct and indirect), the energies will not be presented. |
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Second table of results for natural population analysis. The natural electron distribution is shown in terms of individual atoms. The "natural charge" column represnts the NBO charges. (NOTE: since the semi-empirical basis is implicitly orthonormal, these charges are equivalent to Coulson charges.) |
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Third table of results for natural population analysis. natural populations are summarized as an effective valence electron configuration ("natural electron configuration") for each atom. |
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This section provides details for the search for an NBO natural Lewis structure. If the NBO job fails, search this section for possible clues as to what went wrong. For RHF and ROHF, this and the subsequent tables are the results for the total density. For UHF, these tables will appear twice, one for the alpha and again for beta spin density. |
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Detailed breakdown of the Lewis and non-Lewis occupancies into core, valence, and Rydberg shell contributions. This information may be helpful in judging the appropriateness of the natural Lewis structure. |
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Main listing of NBOs, displaying the form and occupancy of the complete set of NBOs that span the input AO space. |
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Summary the angular properties of the natural hybrid orbitals. There are three sets of 'direction' information corresponding to the bond axis, the hybrid orbital on the first atom, and the hybrid orbital on the second atom respectively. "Theta" and "phi" are the polar and azimuthal angles of the p-component in the molecular coordinate system. "Dev" is the deviation (angle between the bond axis and hybrid orbital on each atom). |
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Summary of the second-order perturbative estimates of 'donor-acceptor' (bond-antibond) interactions in the NBO basis. NOTE: this analysis will not be performed for jobs with ROHF or C.I. . |
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Summary of the principal NBOs, showing the occupancy, orbital energy, and the qualitative pattern of delocalization interactions associated with each. This table allows one to quickly identify the principal delocalizing acceptor orbitals associated with each donor NBO, and their topological relationship to this NBO, i.e., whether attached to the same atom (geminal, "g"), to an adjacent bonded atom (vicinal, "v"), or to a more remote ("r") site. NOTE: for jobs with ROHF or C.I. (direct and indirect), the energies and delocalizations will not be presented. |
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Main summary for the NLMO analysis. The table shows the form and occupancy of the complete set of NLMOs that span the input AO space. |
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Description of the molecular dipole moment in both the NBO and NLMO bases. |
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| Chapter 31. Electrostatic Potential Charges (ESP) |  |
Chapter 33. Polarizability (KPOLAR, APOLAR) |