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Properties of atoms in molecules using the SCF density.
**********************************************************************
I. ATTRACTORS
-------------------------------------------------------------------------------
Attr. Cartesian Coordinates Nucleus Density
X Y Z (Distance) Total Spin
-------------------------------------------------------------------------------
1 -3.049212 0.294202 0.000413 C (0.000005) 0.11824E+03 0.00000E+00
2 -1.723494 2.190182 -0.001337 O (0.000010) 0.29075E+03 0.00000E+00
3 -2.197848 -2.086204 0.000631 O (0.000010) 0.29041E+03 0.00000E+00
4 3.201918 -1.247517 -0.001318 O (0.000011) 0.29103E+03 0.00000E+00
5 3.893287 0.997132 0.001220 N (0.000015) 0.19211E+03 0.00000E+00
6 -0.421511 -2.022776 -0.000882 H (0.081803) 0.36970E+00 0.00000E+00
7 2.298316 2.057274 0.004223 H (0.060998) 0.41341E+00 0.00000E+00
8 -5.064114 0.332844 0.001787 H (0.046269) 0.43473E+00 0.00000E+00
-------------------------------------------------------------------------------
II. CRITICAL POINTS ON ATTRACTOR INTERACTION LINES
-------------------------------------------------------------------------------
Line Attractors Cartesian Coordinates Density
A B X Y Z Total Spin
-------------------------------------------------------------------------------
1 2 1 -2.600665 0.899629 -0.000152 0.40874E+00 0.00000E+00
2 3 1 -2.757698 -0.459531 0.000470 0.31319E+00 0.00000E+00
3 5 4 3.571387 0.004673 0.000109 0.47763E+00 0.00000E+00
4 6 3 -0.668100 -2.025830 -0.000675 0.34286E+00 0.00000E+00
5 6 4 0.830315 -1.679225 -0.000792 0.24354E-01 0.00000E+00
6 7 2 0.769956 2.010831 0.001780 0.19062E-01 0.00000E+00
7 7 5 2.620200 1.838883 0.003626 0.34632E+00 0.00000E+00
8 8 1 -4.381879 0.317072 0.001329 0.30633E+00 0.00000E+00
-------------------------------------------------------------------------------
ÕâÀïÃæAttactors A B ±íʾÏ໥×÷ÓõÄÁ½¸öÔ×Ó£¬ÏÂÃæµÄ±êºÅΪ¼ÆËãµÄÔ×ÓÐòºÅ¡£ÈçµÚÒ»ÐÐA=2 B=1 ±íʾ2ºÅÔ×ÓÓë1ºÅÔ×Ó×÷Ó㬺óÃæµÄDensiti Total¼´ÎªÉÏÃæËù˵µÄµç×ÓÃܶȦÑ(r)¡£
-------------------------------------------------------------------------------
Line Density Ellipticity Hessian eigenvalues and eigenvectors
Laplacian Eig X Y Z
-------------------------------------------------------------------------------
1 0.5794E-01 0.8413E-01 -0.1177E+01 -0.81776 0.57557 0.00026
-0.1085E+01 -0.00064 -0.00047 -1.00000
0.2320E+01 -0.57557 -0.81775 0.00075
2 -0.2776E+00 0.9149E-01 -0.8176E+00 -0.00064 -0.00032 -1.00000
-0.7490E+00 -0.93238 -0.36148 0.00072
0.1289E+01 -0.36148 0.93238 -0.00007
3 -0.1295E+01 0.7452E-01 -0.1178E+01 -0.95750 0.28841 0.00139
-0.1096E+01 0.00102 -0.00144 1.00000
0.9791E+00 0.28842 0.95750 0.00108
4 -0.2261E+01 0.1608E-01 -0.1908E+01 -0.01441 0.99990 -0.00035
-0.1878E+01 -0.00084 -0.00036 -1.00000
0.1525E+01 -0.99990 -0.01441 0.00084
5 0.8033E-01 0.5399E-01 -0.3403E-01 -0.21088 0.97751 0.00128
-0.3229E-01 -0.00040 0.00122 -1.00000
0.1466E+00 -0.97751 -0.21088 0.00013
6 0.5687E-01 0.4569E-01 -0.2358E-01 -0.03209 -0.99948 0.00271
-0.2255E-01 0.00117 -0.00275 -1.00000
0.1030E+00 0.99948 -0.03208 0.00126
7 -0.2018E+01 0.3768E-02 -0.1401E+01 -0.00098 0.00132 -1.00000
-0.1395E+01 0.56225 0.82696 0.00054
0.7786E+00 0.82696 -0.56225 -0.00156
8 -0.1302E+01 0.2639E-01 -0.8911E+00 -0.02185 -0.99976 0.00042
-0.8682E+00 -0.00068 -0.00040 -1.00000
0.4574E+00 0.99976 -0.02185 -0.00067
-------------------------------------------------------------------------------
ÕâÀïµÄLine ÓëµÚÒ»¸ö±íÖжÔÓ¦£¬Line 1¾Í±íʾ2ºÅÔ×ÓÓë1ºÅÔ×Ó×÷ÓÃDensity Laplacian¾ÍÊÇLaplacianÁ¿¨Œ2¦Ñ(r)£¬ºóÃæµÄHessian eigenvalues and eigenvectorsÀïÃæµÄEig.±íʾHessian¾ØÕóµÄ±¾Õ÷Öµ¦Ë1¡¢¦Ë2ºÍ¦Ë3¡£
-------------------------------------------------------------------------------
Line Buckling Distance to attractor A Distance to attractor B Angle dev.
Arc Line Differ. Arc Line Differ. A B
-------------------------------------------------------------------------------
1 0.0207 1.56044 1.56044 0.00001 0.75352 0.75348 0.00004 0.76 2.21
2 0.0207 1.72090 1.72032 0.00058 0.80814 0.80814 0.00000 3.73 1.47
3 0.0155 1.04438 1.04336 0.00103 1.30558 1.30556 0.00002 4.27 1.24
4 0.0057 0.24661 0.24661 0.00000 1.53143 1.53094 0.00049 1.42 3.25
5 0.0740 1.29962 1.29811 0.00151 2.41370 2.41058 0.00313 5.22 9.14
6 0.0969 1.53462 1.52907 0.00555 2.50194 2.49989 0.00205 13.57 7.53
7 0.0037 0.38898 0.38898 0.00000 1.52711 1.52620 0.00091 0.50 3.94
8 0.0027 0.68242 0.68242 0.00000 1.33293 1.33286 0.00007 0.32 1.02
-------------------------------------------------------------------------------
II-1. RING POINTS
-------------------------------------------------------------------------------
Ring Cartesian Coordinates Attractors
X Y Z
-------------------------------------------------------------------------------
1 ( 7-membered) 0.546435 0.138402 -0.001167 1 2 7 5 4 6
3
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Ring Density Hessian eigenvalues and eigenvectors
Total Spin Eig X Y Z
-------------------------------------------------------------------------------
1 0.6500E-02 0.0000E+00 -0.5380E-02 -0.00009 -0.00020 1.00000
0.7336E-02 -0.64627 -0.76311 -0.00022
0.3043E-01 0.76311 -0.64627 -0.00006
-------------------------------------------------------------------------------
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8 attractors - 8 bond point(s) + 1 ring point(s) - 0 cage point(s) = 1
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[1] Bader R W F. A Quantum theory of molecular structure and its applications. Chem Rev, 1991, 91:893-556
[2] Koch U, Popelier P L A. Characterization of C-H-O hydrogen bonds on the basis of the charge density. J Phys Chem, 1995, 99:9747-9754
[3] Popelier P L A. Characterization of a dihydrogen bond on the basis of the electron density. J Phys Chem A, 1998, 102:1873-1878
[4] Lipkowski P, Grabowski S J, Robinson T L,Leszczynski J. Properties of the C-H-H dihydrogen bond: An ab initio and topological analysis. J Phys Chem A, 2004, 108:10865-10872
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