I start to optimize a molecule using dmol3 on MS5.5. I chose "Frequency" on the "properties" tab. But the related choices are in grey color, and I cann't make any changes. In the input file, the keyword "frequency" is "on".
When the calculation finished, I tried to analyze the optics results. As you see, MS could locate the right result file, but other buttons are in grey color; I couldn't get any charts or grids. I checked the result.outmol file, Information about frequency was present there, as shown below:
vibrational frequencies, intensities
mode au_amu cm-1 km/mol
7 0.024349 125.2 0.00
8 0.025790 132.6 0.01
9 0.034677 178.3 8.16
10 0.049610 255.0 0.00
11 0.079337 407.8 2.02
12 0.080274 412.6 1.88
13 0.088015 452.4 1.30
14 0.088614 455.5 0.00
15 0.089108 458.1 0.01
16 0.089142 458.2 0.08
17 0.090738 466.4 0.14
18 0.108170 556.0 0.00
19 0.118599 609.7 0.00
20 0.118810 610.7 0.03
21 0.119908 616.4 0.00
22 0.139713 718.2 1.27
23 0.140069 720.0 0.00
24 0.143584 738.1 97.19
25 0.147433 757.9 0.01
26 0.155758 800.7 0.01
27 0.155798 800.9 0.00
28 0.158414 814.3 28.78
29 0.159405 819.4 0.00
30 0.166321 855.0 0.00
31 0.166672 856.8 0.00
32 0.181085 930.9 0.00
33 0.181573 933.4 0.09
34 0.182756 939.5 0.02
35 0.198400 1019.9 6.06
36 0.198862 1022.2 5.98
37 0.208206 1070.3 0.00
38 0.209108 1074.9 1.86
39 0.210653 1082.9 1.86
40 0.217517 1118.1 0.01
41 0.223300 1147.9 6.65
42 0.223767 1150.3 7.45
43 0.227370 1168.8 0.25
44 0.235337 1209.7 0.69
45 0.236176 1214.1 0.99
46 0.258360 1328.1 2.65
47 0.258818 1330.5 2.12
48 0.267149 1373.3 0.08
49 0.269071 1383.2 0.02
50 0.269127 1383.4 0.05
51 0.269955 1387.7 0.12
52 0.279535 1436.9 0.01
53 0.290405 1492.8 0.24
54 0.296663 1525.0 8.01
55 0.296996 1526.7 8.50
56 0.299727 1540.7 2.07
57 0.300004 1542.2 1.99
58 0.613091 3151.6 0.21
59 0.613309 3152.7 0.04
60 0.613522 3153.8 3.81
61 0.614521 3158.9 0.76
62 0.614965 3161.2 26.91
63 0.615527 3164.1 23.72
64 0.617806 3175.8 47.83
65 0.618098 3177.3 59.36
66 0.618393 3178.8 2.79
Frequencies (cm-1) and normal modes
7: 125.2 8: 132.6 9: 178.3 10: 255.0 11: 407.8 12: 412.6 13: 452.4 14: 455.5 15: 458.1
C x -0.0002 -0.0002 -0.0001 0.0003 -0.2773 0.2119 -0.0005 0.0003 -0.0012
y 0.0000 -0.0001 0.0002 -0.0001 0.2065 -0.0548 0.0030 0.0006 -0.0611
z -0.2881 0.1534 0.3015 0.0021 0.0011 0.0003 -0.3224 0.2887 0.1432
C x 0.0000 -0.0001 -0.0002 0.0002 -0.2461 0.1475 -0.0001 0.0003 -0.0064
y 0.0001 -0.0001 -0.0001 0.0000 0.0569 0.1670 0.0049 0.0011 -0.0939
z 0.1246 0.4044 0.0571 -0.3545 -0.0014 -0.0005 0.2169 -0.1425 -0.2607
C x 0.0000 0.0000 0.0001 0.0000 0.1132 -0.1150 0.0012 0.0001 -0.0260
y 0.0000 0.0000 -0.0001 0.0000 -0.1078 0.2484 0.0033 0.0011 -0.0626
z 0.2126 0.1449 -0.3041 -0.0109 -0.0001 0.0001 0.0178 -0.3863 0.2228
C x 0.0001 -0.0001 0.0002 0.0001 0.1439 -0.1891 0.0025 0.0006 -0.0490
y -0.0001 0.0000 0.0000 0.0000 -0.0960 -0.2236 0.0017 0.0009 -0.0327
z 0.4152 -0.1056 0.0418 0.3618 0.0007 0.0005 0.1971 0.1722 0.2634
C x 0.0000 -0.0002 0.0001 -0.0001 0.0665 -0.0015 0.0053 0.0018 -0.1065
y 0.0000 0.0000 0.0001 0.0001 -0.0103 -0.4001 0.0001 0.0003 0.0001
z -0.0010 -0.3515 0.2675 0.0001 -0.0006 -0.0003 -0.3078 -0.0169 -0.3477
C x 0.0001 0.0002 0.0000 -0.0003 -0.0071 0.1895 -0.0044 -0.0010 0.0796
y 0.0001 -0.0001 0.0001 -0.0001 0.2795 -0.0680 0.0005 -0.0004 -0.0074
z -0.2995 -0.3097 0.0299 0.3535 -0.0002 0.0001 0.2179 -0.3161 0.0275
C x 0.0001 0.0001 0.0003 -0.0003 0.3094 -0.0081 -0.0036 -0.0019 0.0785
y 0.0000 -0.0001 -0.0001 -0.0001 0.0016 0.0554 -0.0003 0.0002 0.0005
z -0.0020 -0.2399 -0.3395 0.0002 -0.0010 -0.0007 0.0296 -0.0064 -0.4328
C x 0.0001 0.0000 0.0001 -0.0003 0.2877 -0.0074 -0.0018 -0.0013 0.0427
y 0.0000 0.0000 -0.0001 -0.0001 0.0073 0.2924 0.0002 0.0000 -0.0008
z -0.0012 0.0272 -0.5124 0.0002 0.0009 -0.0001 -0.4780 -0.0169 0.0041
C x 0.0000 -0.0001 0.0000 -0.0003 0.1190 0.1094 0.0019 0.0006 -0.0272
y 0.0000 0.0001 0.0000 -0.0001 0.1200 0.2421 -0.0026 -0.0013 0.0612
z -0.2126 0.1468 -0.3034 0.0106 0.0015 0.0004 -0.0101 0.3940 0.2116
C x 0.0000 -0.0001 -0.0001 -0.0003 0.1535 0.1816 0.0031 0.0010 -0.0506
y 0.0000 0.0001 0.0000 0.0000 0.0842 -0.2285 -0.0012 -0.0004 0.0319
z -0.4161 -0.1015 0.0439 -0.3622 -0.0001 0.0001 0.2086 -0.1487 0.2676
C x -0.0001 0.0003 0.0000 0.0003 -0.0174 -0.1894 -0.0042 -0.0020 0.0793
y 0.0000 0.0000 0.0000 0.0002 -0.2822 -0.0534 -0.0010 0.0004 0.0087
z 0.2967 -0.3125 0.0284 -0.3536 -0.0003 -0.0001 0.1947 0.3315 0.0178
C x -0.0001 0.0000 -0.0002 0.0002 -0.2883 -0.1974 0.0001 0.0007 -0.0021
y 0.0000 0.0000 0.0000 0.0002 -0.2086 -0.0443 -0.0039 -0.0009 0.0627
z 0.2909 0.1504 0.3000 -0.0023 0.0000 0.0002 -0.3012 -0.3056 0.1519
C x 0.0000 0.0000 -0.0001 0.0002 -0.2538 -0.1347 0.0004 0.0007 -0.0073
y 0.0000 0.0000 0.0000 0.0000 -0.0485 0.1694 -0.0046 -0.0017 0.0933
z -0.1202 0.4057 0.0579 0.3549 -0.0004 -0.0001 0.2068 0.1485 -0.2649
H x 0.0000 0.0000 -0.0001 0.0001 -0.1148 0.0816 0.0009 0.0004 -0.0203
y 0.0000 0.0000 0.0001 0.0000 0.0803 -0.0267 0.0003 0.0000 -0.0062
z -0.1498 0.0794 0.2134 0.0005 0.0007 0.0003 -0.1749 0.2332 0.1139
H x 0.0000 0.0000 -0.0001 0.0000 -0.1395 0.1209 -0.0003 0.0001 0.0039
y 0.0000 0.0000 -0.0001 0.0000 -0.0235 0.0942 0.0013 0.0003 -0.0238
z 0.0777 0.2008 0.0975 -0.1992 -0.0010 -0.0002 0.1611 0.0378 -0.1829
H x 0.0001 -0.0001 0.0002 0.0001 0.0701 -0.1538 -0.0001 0.0000 0.0028
y 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.1213 0.0000 0.0001 0.0004
z 0.2150 -0.0432 0.0860 0.2026 0.0004 0.0000 0.1516 0.1769 0.0694
H x 0.0000 -0.0001 0.0001 0.0000 0.0202 -0.0005 0.0015 0.0005 -0.0310
y 0.0000 0.0000 0.0001 0.0000 -0.0042 -0.1618 -0.0001 0.0000 0.0003
z -0.0004 -0.1829 0.1876 0.0001 -0.0005 -0.0003 -0.1494 -0.0096 -0.2553
H x 0.0000 0.0001 0.0000 -0.0001 -0.0013 0.0548 -0.0013 -0.0003 0.0230
y 0.0001 0.0000 0.0001 -0.0002 0.1919 -0.0476 -0.0002 -0.0004 0.0096
z -0.1405 -0.1667 0.0812 0.1929 -0.0001 0.0002 0.1512 -0.1362 0.1166
H x 0.0000 0.0000 0.0000 -0.0001 0.0779 0.1500 0.0001 -0.0001 0.0021
y 0.0000 0.0000 0.0000 0.0000 0.0054 -0.1219 0.0001 0.0001 -0.0005
z -0.2149 -0.0411 0.0871 -0.2027 -0.0005 -0.0001 0.1637 -0.1631 0.0740
H x -0.0001 0.0002 -0.0001 0.0002 -0.0043 -0.0548 -0.0013 -0.0006 0.0227
y -0.0001 0.0001 0.0000 0.0003 -0.1940 -0.0375 0.0001 0.0004 -0.0094
z 0.1393 -0.1680 0.0804 -0.1931 0.0006 0.0001 0.1408 0.1505 0.1123
H x -0.0002 0.0000 -0.0002 0.0002 -0.1188 -0.0755 0.0010 0.0009 -0.0204
y 0.0000 0.0001 0.0000 0.0001 -0.0814 -0.0225 -0.0006 0.0000 0.0068
z 0.1516 0.0779 0.2127 -0.0005 0.0002 0.0002 -0.1582 -0.2411 0.1211
H x -0.0001 0.0000 0.0000 0.0002 -0.1456 -0.1137 -0.0003 0.0002 0.0042
y 0.0000 0.0000 0.0000 -0.0001 0.0283 0.0929 -0.0011 -0.0005 0.0233
z -0.0751 0.2015 0.0980 0.1993 -0.0004 -0.0001 0.1634 -0.0323 -0.1815
