1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
|
Dynamical matrix file
Normal modes for CO2
2 3 1 14.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 'C ' 10946.445348008592
2 'O ' 14582.196429874228
1 1 0.4049469925 0.4049469925 0.4784534906
2 2 0.5177051833 0.5177051833 0.4783308927
3 2 0.2921717667 0.2921717667 0.4783276344
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
1.98002685 0.00000000 1.70341595 0.00000000 0.00006216 0.00000000
1.70341595 0.00000000 1.98002685 0.00000000 0.00006216 0.00000000
0.00010513 0.00000000 0.00010513 0.00000000 0.26051265 0.00000000
1 2
-0.93759188 0.00000000 -0.84739813 0.00000000 0.00974075 0.00000000
-0.84739813 0.00000000 -0.93759188 0.00000000 0.00974075 0.00000000
0.00971202 0.00000000 0.00971202 0.00000000 -0.12458565 0.00000000
1 3
-0.93081042 0.00000000 -0.84708811 0.00000000 0.00822715 0.00000000
-0.84708811 0.00000000 -0.93081042 0.00000000 0.00822715 0.00000000
0.00825923 0.00000000 0.00825923 0.00000000 -0.12334437 0.00000000
2 1
-0.99006084 0.00000000 -0.85284186 0.00000000 0.00050595 0.00000000
-0.85284186 0.00000000 -0.99006084 0.00000000 0.00050595 0.00000000
-0.00006649 0.00000000 -0.00006649 0.00000000 -0.13013191 0.00000000
2 2
0.98320333 0.00000000 0.95244478 0.00000000 -0.00978556 0.00000000
0.95244478 0.00000000 0.98320333 0.00000000 -0.00978556 0.00000000
-0.00973489 0.00000000 -0.00973489 0.00000000 0.05736416 0.00000000
2 3
-0.04561971 0.00000000 -0.10505314 0.00000000 -0.00003425 0.00000000
-0.10505314 0.00000000 -0.04561971 0.00000000 -0.00003425 0.00000000
-0.00001009 0.00000000 -0.00001009 0.00000000 0.06722200 0.00000000
3 1
-0.98996601 0.00000000 -0.85057409 0.00000000 -0.00056811 0.00000000
-0.85057409 0.00000000 -0.98996601 0.00000000 -0.00056811 0.00000000
-0.00003864 0.00000000 -0.00003864 0.00000000 -0.13038074 0.00000000
3 2
-0.04561145 0.00000000 -0.10504664 0.00000000 0.00004481 0.00000000
-0.10504664 0.00000000 -0.04561145 0.00000000 0.00004481 0.00000000
0.00002287 0.00000000 0.00002287 0.00000000 0.06722149 0.00000000
3 3
0.97643012 0.00000000 0.95214125 0.00000000 -0.00819289 0.00000000
0.95214125 0.00000000 0.97643012 0.00000000 -0.00819289 0.00000000
-0.00824914 0.00000000 -0.00824914 0.00000000 0.05612238 0.00000000
Dielectric Tensor:
1.099152398489 0.034160278278 -0.000008360668
0.034160278278 1.099152398489 -0.000008360668
0.000001102832 0.000001102832 1.065718266345
Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1
1.327592823524 0.920948911401 0.000017281643
0.920948911401 1.327592823524 0.000017281643
0.000571489953 0.000571489953 0.405202613915
atom # 2
-0.641965600910 -0.457236745104 0.001158682533
-0.457236745104 -0.641965600910 0.001158682533
-0.004586434605 -0.004586434605 -0.193032799957
atom # 3
-0.644154602205 -0.458374435555 -0.001374064234
-0.458374435555 -0.644154602205 -0.001374064234
0.005004083444 0.005004083444 -0.193407095091
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -4.880212 [THz] = -162.786364 [cm-1]
( 0.022608 0.000000 -0.022611 0.000000 -0.000002 0.000000 )
( -0.463585 0.000000 0.463582 0.000000 -0.000034 0.000000 )
( 0.533458 0.000000 -0.533461 0.000000 0.000026 0.000000 )
freq ( 2) = -2.803172 [THz] = -93.503763 [cm-1]
( 0.018831 0.000000 0.018796 0.000000 -0.017251 0.000000 )
( 0.022288 0.000000 0.022280 0.000000 0.687783 0.000000 )
( 0.016285 0.000000 0.016199 0.000000 -0.724174 0.000000 )
freq ( 3) = -1.649122 [THz] = -55.008790 [cm-1]
( 0.349520 0.000000 -0.349539 0.000000 0.000015 0.000000 )
( 0.469419 0.000000 -0.469438 0.000000 -0.000014 0.000000 )
( 0.396810 0.000000 -0.396829 0.000000 0.000049 0.000000 )
freq ( 4) = -0.693897 [THz] = -23.145918 [cm-1]
( 0.380617 0.000000 0.380608 0.000000 0.168368 0.000000 )
( 0.387195 0.000000 0.387189 0.000000 0.178398 0.000000 )
( 0.387793 0.000000 0.387781 0.000000 0.222492 0.000000 )
freq ( 5) = 0.082268 [THz] = 2.744171 [cm-1]
( 0.134191 0.000000 0.134165 0.000000 -0.541975 0.000000 )
( 0.134821 0.000000 0.134786 0.000000 -0.574804 0.000000 )
( 0.135299 0.000000 0.135280 0.000000 -0.516629 0.000000 )
freq ( 6) = 18.463095 [THz] = 615.862563 [cm-1]
( 0.650091 0.000000 -0.650091 0.000000 0.000070 0.000000 )
( -0.199399 0.000000 0.199399 0.000000 -0.000024 0.000000 )
( -0.193964 0.000000 0.193964 0.000000 -0.000025 0.000000 )
freq ( 7) = 18.702434 [THz] = 623.846051 [cm-1]
( -0.009615 0.000000 -0.009717 0.000000 -0.887792 0.000000 )
( -0.007605 0.000000 -0.007571 0.000000 0.325962 0.000000 )
( -0.008632 0.000000 -0.008601 0.000000 0.324227 0.000000 )
freq ( 8) = 39.318098 [THz] = 1311.510566 [cm-1]
( 0.000995 0.000000 0.000995 0.000000 0.001061 0.000000 )
( 0.499918 0.000000 0.499918 0.000000 -0.004761 0.000000 )
( -0.500062 0.000000 -0.500062 0.000000 0.003834 0.000000 )
freq ( 9) = 70.458742 [THz] = 2350.250661 [cm-1]
( 0.626820 0.000000 0.626819 0.000000 -0.000929 0.000000 )
( -0.231903 0.000000 -0.231902 0.000000 0.001628 0.000000 )
( -0.230903 0.000000 -0.230902 0.000000 0.001381 0.000000 )
**************************************************************************
|
