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|
Q-Chem Developer Version!
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.1, Q-Chem, Inc., Pleasanton, CA (2018)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein,
Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji,
B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, A. F. Morrison, J. W. Mullinax, K. Nanda,
T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine,
F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn,
F. Rob, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma,
D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom,
A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal,
O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski,
A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh,
S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang,
Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer,
M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill,
D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw,
B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong,
D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov,
L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert,
A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.1.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Compilation information
-----------------------
SVN revision | 29783
SVN branch | trunk
Last SVN revision | 29781
Last SVN author | ilyak
Hostname | osmium
User | eric
System | Linux-4.19.8-arch1-1-ARCH
Processor | x86_64
Compiler | GNU
C compiler version | 8.2.1
CXX compiler version | 8.2.1
Fortran compiler version | 8.2.1
Configuration time | 2018-12-16 22:52:03
Q-Chem begins on Sun Dec 16 23:54:38 2018
Host: osmium
0
Scratch files written to /tmp/qchem/qchem109789//
Input Ideriv = 2
Curr. Ideriv = -1
Max. Ideriv = 2
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Carbon atom (big basis), single point, RHF/aug-cc-pVQZ
$end
$rem
method = hf
basis = aug-cc-pvqz
scf_final_print = 2
print_general_basis = true
print_orbitals = true
molden_format = false
$end
$molecule
0 1
C -1.4152533224 0.2302217854 0.0000000000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group Kh NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.0000000000 hartrees
There are 3 alpha and 3 beta electrons
Requested basis set is aug-cc-pVQZ
Basis set in general basis input format:
-----------------------------------------------------------------------
$basis
C 0
S 9 1.000000
3.39800000E+04 9.10000000E-05
5.08900000E+03 7.04000000E-04
1.15700000E+03 3.69300000E-03
3.26600000E+02 1.53600000E-02
1.06100000E+02 5.29290000E-02
3.81100000E+01 1.47043000E-01
1.47500000E+01 3.05631000E-01
6.03500000E+00 3.99345000E-01
2.53000000E+00 2.17051000E-01
S 9 1.000000
3.39800000E+04 -1.90000000E-05
5.08900000E+03 -1.51000000E-04
1.15700000E+03 -7.85000000E-04
3.26600000E+02 -3.32400000E-03
1.06100000E+02 -1.15120000E-02
3.81100000E+01 -3.41600000E-02
1.47500000E+01 -7.71730000E-02
6.03500000E+00 -1.41493000E-01
2.53000000E+00 -1.18019000E-01
S 1 1.000000
7.35500000E-01 1.00000000E+00
S 1 1.000000
2.90500000E-01 1.00000000E+00
S 1 1.000000
1.11100000E-01 1.00000000E+00
P 3 1.000000
3.45100000E+01 5.37800000E-03
7.91500000E+00 3.61320000E-02
2.36800000E+00 1.42493000E-01
P 1 1.000000
8.13200000E-01 1.00000000E+00
P 1 1.000000
2.89000000E-01 1.00000000E+00
P 1 1.000000
1.00700000E-01 1.00000000E+00
D 1 1.000000
1.84800000E+00 1.00000000E+00
D 1 1.000000
6.49000000E-01 1.00000000E+00
D 1 1.000000
2.28000000E-01 1.00000000E+00
F 1 1.000000
1.41900000E+00 1.00000000E+00
F 1 1.000000
4.85000000E-01 1.00000000E+00
G 1 1.000000
1.01100000E+00 1.00000000E+00
S 1 1.000000
4.14500000E-02 1.00000000E+00
P 1 1.000000
3.21800000E-02 1.00000000E+00
D 1 1.000000
7.66000000E-02 1.00000000E+00
F 1 1.000000
1.87000000E-01 1.00000000E+00
G 1 1.000000
4.24000000E-01 1.00000000E+00
****
$end
-----------------------------------------------------------------------
There are 20 shells and 80 basis functions
Total QAlloc Memory Limit 2000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-08 yielded 210 shell pairs
There are 3430 function pairs ( 5985 Cartesian)
Smallest overlap matrix eigenvalue = 4.28E-03
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 6.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
-----------------------------------------------------------------------
Hartree-Fock
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-05
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -37.3025390174 2.12e-03
2 -37.5672540551 4.46e-03
3 -37.5891389161 2.87e-03
4 -37.6022120493 1.19e-03
5 -37.6045149972 1.42e-04
6 -37.6045418617 1.43e-05
7 -37.6045426355 2.43e-06 Convergence criterion met
---------------------------------------
HF Exchange Energy = -5.00648280830537
One-Electron Energy = -50.31127092712131
Total Coulomb Energy = 17.71321109996428
SCF time: CPU 1.28s wall 2.00s
SCF energy in the final basis set = -37.6045426355
Total energy in the final basis set = -37.6045426355
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-11.365 -0.726 -0.358
-- Virtual --
0.019 0.019 0.083 0.090 0.108 0.108 0.232 0.232
0.242 0.242 0.245 0.445 0.464 0.464 0.503 0.744
0.744 0.762 0.762 0.774 0.774 0.776 0.776 0.777
0.791 0.791 0.798 1.591 1.591 1.609 2.090 2.090
2.108 2.118 2.118 2.139 2.139 2.151 2.151 2.155
2.197 2.197 2.232 2.232 2.245 2.245 2.245 2.283
2.283 2.307 2.307 2.315 5.767 5.767 5.814 5.874
5.874 5.921 5.921 5.955 5.955 5.975 5.975 5.982
6.328 6.328 6.383 6.383 6.401 6.418 6.418 6.473
6.473 6.507 6.507 6.518 20.423
--------------------------------------------------------------
RESTRICTED (RHF) MOLECULAR ORBITAL COEFFICIENTS
1 2 3 4 5 6
eigenvalues: -11.365 -0.726 -0.358 0.019 0.019 0.083
1 C s -0.99335 0.00055 0.00000 -0.00000 -0.00000 -0.02673
2 C s -0.00016 0.34461 0.00000 -0.00000 0.00000 -0.11742
3 C s -0.01575 0.28096 0.00000 -0.00000 0.00000 -0.17435
4 C s 0.00348 0.59193 -0.00000 0.00000 0.00000 0.22498
5 C s -0.00161 0.27147 0.00000 -0.00000 0.00000 -1.35882
6 C px 0.00000 0.00000 0.00001 0.00000 0.09664 -0.00000
7 C py 0.00000 0.00000 0.16656 0.00000 -0.00000 0.00000
8 C pz 0.00000 -0.00000 0.00000 -0.09664 0.00000 -0.00000
9 C px -0.00000 -0.00000 0.00001 0.00000 0.18334 -0.00000
10 C py -0.00000 0.00000 0.32543 0.00000 -0.00001 0.00000
11 C pz -0.00000 -0.00000 0.00000 -0.18334 0.00000 -0.00000
12 C px 0.00000 -0.00000 0.00002 0.00000 0.30012 -0.00000
13 C py 0.00000 -0.00000 0.44185 0.00000 -0.00001 -0.00000
14 C pz 0.00000 -0.00000 0.00000 -0.30012 0.00000 -0.00000
15 C px -0.00000 -0.00000 0.00001 0.00000 0.23774 -0.00000
16 C py -0.00000 0.00000 0.28897 0.00000 -0.00001 0.00000
17 C pz -0.00000 0.00000 0.00000 -0.23774 0.00000 -0.00000
18 C d 1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
19 C d 2 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
20 C d 3 -0.00011 -0.00111 -0.00000 -0.00000 0.00000 -0.00024
21 C d 4 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
22 C d 5 -0.00018 -0.00192 -0.00000 0.00000 -0.00000 -0.00042
23 C d 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
24 C d 2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000
25 C d 3 0.00051 0.00033 -0.00000 0.00000 0.00000 -0.00000
26 C d 4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
27 C d 5 0.00088 0.00058 -0.00000 -0.00000 0.00000 -0.00001
28 C d 1 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
29 C d 2 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
30 C d 3 -0.00005 -0.00429 0.00000 -0.00000 0.00000 -0.00532
31 C d 4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
32 C d 5 -0.00009 -0.00743 0.00000 0.00000 -0.00000 -0.00921
33 C f 1 -0.00000 0.00000 0.00327 0.00000 -0.00000 -0.00000
34 C f 2 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
35 C f 3 0.00000 -0.00000 0.00253 0.00000 -0.00000 0.00000
36 C f 4 0.00000 0.00000 0.00000 -0.00129 0.00000 0.00000
37 C f 5 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00000
38 C f 6 -0.00000 -0.00000 0.00000 -0.00166 -0.00000 0.00000
39 C f 7 -0.00000 -0.00000 0.00000 0.00000 0.00204 0.00000
40 C f 1 0.00000 -0.00000 0.00738 0.00000 -0.00000 0.00000
41 C f 2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
42 C f 3 -0.00000 -0.00000 0.00571 0.00000 -0.00000 -0.00000
43 C f 4 -0.00000 -0.00000 0.00000 -0.00240 0.00000 -0.00000
44 C f 5 -0.00000 0.00000 0.00000 0.00000 0.00098 0.00000
45 C f 6 0.00000 0.00000 0.00000 -0.00310 -0.00000 -0.00000
46 C f 7 0.00000 0.00000 0.00000 0.00000 0.00379 -0.00000
47 C g 1 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
48 C g 2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
49 C g 3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
50 C g 4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
51 C g 5 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00003
52 C g 6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000
53 C g 7 0.00001 -0.00004 -0.00000 0.00000 0.00000 -0.00005
54 C g 8 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
55 C g 9 0.00001 -0.00005 -0.00000 0.00000 -0.00000 -0.00006
56 C s 0.00040 0.00293 -0.00000 0.00000 -0.00000 1.81403
57 C px 0.00000 -0.00000 0.00000 0.00000 0.52802 0.00000
58 C py 0.00000 -0.00000 0.02378 0.00000 -0.00002 -0.00000
59 C pz 0.00000 0.00000 0.00000 -0.52802 0.00000 0.00000
60 C d 1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
61 C d 2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
62 C d 3 0.00004 -0.00218 -0.00000 0.00000 0.00000 0.03113
63 C d 4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
64 C d 5 0.00008 -0.00378 -0.00000 0.00000 0.00000 0.05391
65 C f 1 0.00000 -0.00000 0.00614 0.00000 -0.00000 -0.00000
66 C f 2 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
67 C f 3 0.00000 0.00000 0.00475 0.00000 -0.00000 0.00000
68 C f 4 0.00000 0.00000 0.00000 -0.00723 0.00000 0.00000
69 C f 5 0.00000 -0.00000 0.00000 0.00000 0.00295 -0.00000
70 C f 6 -0.00000 0.00000 0.00000 -0.00933 -0.00000 0.00000
71 C f 7 -0.00000 -0.00000 0.00000 0.00000 0.01143 -0.00000
72 C g 1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
73 C g 2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
74 C g 3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
75 C g 4 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
76 C g 5 0.00000 -0.00015 -0.00000 0.00000 0.00000 0.00011
77 C g 6 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
78 C g 7 0.00000 -0.00023 0.00000 -0.00000 -0.00000 0.00017
79 C g 8 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
80 C g 9 0.00000 -0.00030 0.00000 0.00000 -0.00000 0.00023
7 8
eigenvalues: 0.090 0.108
1 C s 0.00000 0.00000
2 C s 0.00000 0.00000
3 C s 0.00000 0.00000
4 C s 0.00000 0.00000
5 C s 0.00000 -0.00000
6 C px 0.00000 0.00000
7 C py 0.03311 0.00000
8 C pz 0.00000 -0.07999
9 C px 0.00000 0.00000
10 C py 0.10501 0.00000
11 C pz 0.00000 -0.20284
12 C px -0.00000 0.00000
13 C py -0.02041 0.00000
14 C pz -0.00000 -0.11259
15 C px 0.00002 0.00000
16 C py 0.52966 0.00001
17 C pz 0.00000 -0.80733
18 C d 1 0.00000 0.00000
19 C d 2 -0.00000 0.00000
20 C d 3 -0.00000 0.00000
21 C d 4 -0.00000 -0.00000
22 C d 5 0.00000 -0.00000
23 C d 1 0.00000 0.00000
24 C d 2 0.00000 0.00000
25 C d 3 0.00000 -0.00000
26 C d 4 0.00000 0.00000
27 C d 5 -0.00000 -0.00000
28 C d 1 -0.00000 0.00000
29 C d 2 0.00000 -0.00000
30 C d 3 -0.00000 -0.00000
31 C d 4 -0.00000 -0.00000
32 C d 5 0.00000 0.00000
33 C f 1 0.00047 0.00000
34 C f 2 -0.00000 0.00000
35 C f 3 0.00036 0.00000
36 C f 4 0.00000 -0.00093
37 C f 5 0.00000 0.00000
38 C f 6 0.00000 -0.00120
39 C f 7 0.00000 0.00000
40 C f 1 0.00336 0.00000
41 C f 2 -0.00000 0.00000
42 C f 3 0.00260 0.00000
43 C f 4 0.00000 -0.00351
44 C f 5 0.00000 0.00000
45 C f 6 0.00000 -0.00454
46 C f 7 0.00000 0.00000
47 C g 1 0.00000 -0.00000
48 C g 2 0.00000 -0.00000
49 C g 3 -0.00000 -0.00000
50 C g 4 -0.00000 0.00000
51 C g 5 0.00000 0.00000
52 C g 6 0.00000 -0.00000
53 C g 7 -0.00000 -0.00000
54 C g 8 0.00000 0.00000
55 C g 9 0.00000 0.00000
56 C s -0.00000 0.00000
57 C px -0.00005 -0.00000
58 C py -1.26811 -0.00001
59 C pz -0.00001 1.18807
60 C d 1 0.00000 -0.00000
61 C d 2 0.00000 0.00000
62 C d 3 0.00000 0.00000
63 C d 4 0.00000 -0.00000
64 C d 5 -0.00000 -0.00000
65 C f 1 -0.00509 0.00000
66 C f 2 0.00000 0.00000
67 C f 3 -0.00394 0.00000
68 C f 4 -0.00000 -0.00123
69 C f 5 -0.00000 0.00000
70 C f 6 -0.00000 -0.00159
71 C f 7 -0.00000 0.00000
72 C g 1 0.00000 -0.00000
73 C g 2 -0.00000 0.00000
74 C g 3 0.00000 0.00000
75 C g 4 -0.00000 -0.00000
76 C g 5 -0.00000 -0.00000
77 C g 6 -0.00000 0.00000
78 C g 7 -0.00000 0.00000
79 C g 8 -0.00000 0.00000
80 C g 9 -0.00000 -0.00000
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.)
----------------------------------------
1 C -0.000000
----------------------------------------
Sum of atomic charges = -0.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -5.0724 XY -0.0002 YY -9.5402
XZ -0.0000 YZ -0.0000 ZZ -5.0724
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
YYZ -0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -5.4258 XXXY -0.0002 XXYY -3.6748
XYYY -0.0002 YYYY -16.2592 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -1.8086 XYZZ -0.0001 YYZZ -3.6748
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -5.4258
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 33.398 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 33.398 cal/mol.K
-----------------------------------------------------------------
Archival summary:
1\1\osmium\SP\HF\BasisUnspecified\1\eric\SunDec1623:54:402018SunDec1623:54:402018\0\\#,HF,BasisUnspecified,\\0,1\C\\HF=-37.6045426\\@
Total job time: 1.75s(wall), 1.34s(cpu)
Sun Dec 16 23:54:40 2018
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* Thank you very much for using Q-Chem. Have a nice day. *
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