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Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014).
Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin,
T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard,
M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III,
P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin,
G. J. O. Beran, Y. A. Bernard, E. Berquist, K. Brandhorst,
K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, Y. Chen,
S. H. Chien, K. D. Closser, D. L. Crittenden, M. Diedenhofen,
R. A. DiStasio Jr., H. Do, A. D. Dutoi, R. G. Edgar, S. Fatehi,
L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein,
Z. C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim,
Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk,
C. M. Krauter, K. U. Lao, A. Laurent, K. V. Lawler, S. V. Levchenko,
C. Y. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar,
S. F. Manzer, S.-P. Mao, N. Mardirossian, A. V. Marenich, S. A. Maurer,
N. J. Mayhall, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill,
J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, A. Prociuk,
D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, S. M. Sharada,
S. Sharma, D. W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su,
A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang,
M. A. Watson, J. Wenzel, A. White, C. F. Williams, V. Vanovschi,
S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, Y. Zhao,
B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer,
W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt,
H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley,
J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney,
C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. 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, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata,
G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek,
A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair,
D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz,
N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang
Q-Chem 4.2.2 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser).
http://arma.sourceforge.net/
Q-Chem begins on Wed Dec 31 23:34:35 2014
Host:
0
Scratch files written to /home/eric/scratch/qchem/qchem11967//
Dec1314 |home|eric|opt|apps|qchem|trunk_intel_release|libmdc|qstr_info.C -1
Processing $rem in /home/eric/.qchemrc.
scf_convergence = 8
thresh = 14
varthresh = 0
incdft = 0
xc_grid = 000100000302 ! (100,302)
integrals_buffer = 3000
mem_static = 1000
mem_total = 4000
n_frozen_core = fc
molden_format = true
scf_print_frgm = true
chelpg = true
Checking the input file for consistency... ...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 4000 MB
Mega-Array Size 978 MB
MEM_STATIC part 1000 MB
A cutoff of 1.0D-14 yielded 210 shell pairs
There are 3430 function pairs ( 5985 Cartesian)
-------------------------------------------------------
OpenMP Integral Computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
Integral Job Info:
Integral job number is 11
Integral operator is 1
short-range coefficients -999999
long-range coefficients -999999
Omega coefficients 0
if combine SR and LR in K -999999
Integral screening is 0
Integral computing path is 2
max size of driver memory is 3200000
size of driver memory is 1704330
size of scratch memory is 18410652
max col of scratch BK array 50625
max len of scratch array in speh3 2114
max len of scratch index in speh4 50
max int batch size is 520
min int batch size is 52
fixed nKL is 52
max L of basis functions is 4
order of int derivative is 0
number of shells is 20
number of basis is 105
number of cartesian basis is 105
number of contracted shell pairs 210
number of primitive shell pairs 816
maxK2 (contraction) of shell pair 81
max number of K2 of shell pair 1
max number of CS2 of shell pair 16
max number of PS2 of shell pair 243
mem total for path MDJ 107237
-------------------------------------------------------
cpu 0.00 wall 0.05
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
A restricted Hartree-Fock SCF calculation will be
performed using Pulay DIIS extrapolation
SCF converges when DIIS error is below 1.0E-08
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -37.3025228422 2.14E-03
2 -37.5672353265 4.46E-03
3 -37.5891741930 2.86E-03
4 -37.6022904154 1.17E-03
5 -37.6045169233 1.36E-04
6 -37.6045418375 1.47E-05
7 -37.6045426375 2.34E-06
8 -37.6045426484 9.95E-08
9 -37.6045426485 1.05E-08
10 -37.6045426485 4.29E-10 Convergence criterion met
---------------------------------------
One-Electron Energy = -50.3109877926
Total Coulomb Energy = 17.7128757703
Alpha Exchange Energy = -2.5032153131
Beta Exchange Energy = -2.5032153131
DFT Exchange Energy = 0.0000000000
DFT Correlation Energy = 0.0000000000
Nuclear Repu. Energy = 0.0000000000
Nuclear Attr. Energy = -87.9146078837
Kinetic Energy = 37.6036200910
SCF time: CPU 1.25 s wall 3.32 s
Final Alpha MO Eigenvalues
1 2 3 4 5 6
1 -11.3649890 -0.7256296 -0.3584302 0.0188581 0.0188581 0.0834192
7 8
1 0.0899004 0.1082446
Final Alpha MO Coefficients
1 2 3 4 5 6
1 0.9933486 0.0005543 0.0000000 0.0000000 -0.0000000 -0.0267314
2 0.0001570 0.3446152 0.0000000 0.0000000 -0.0000000 -0.1174212
3 0.0157502 0.2809559 0.0000000 0.0000000 -0.0000000 -0.1743446
4 -0.0034795 0.5919308 -0.0000000 -0.0000000 0.0000000 0.2249850
5 0.0016069 0.2714739 0.0000000 0.0000000 -0.0000000 -1.3588225
6 0.0000000 0.0000000 -0.0207042 0.0955714 -0.0077952 0.0000000
7 -0.0000000 -0.0000000 0.1476946 0.0142252 0.0423439 0.0000000
8 -0.0000000 -0.0000000 -0.0741514 0.0016488 0.0865171 -0.0000000
9 -0.0000000 0.0000000 -0.0404530 0.1813123 -0.0147887 0.0000000
10 0.0000000 0.0000000 0.2885744 0.0269872 0.0803323 0.0000000
11 0.0000000 -0.0000000 -0.1448813 0.0031280 0.1641349 -0.0000000
12 0.0000000 0.0000000 -0.0549252 0.2968094 -0.0242091 0.0000000
13 -0.0000000 -0.0000000 0.3918131 0.0441782 0.1315044 0.0000000
14 -0.0000000 -0.0000000 -0.1967132 0.0051206 0.2686899 0.0000000
15 -0.0000000 -0.0000000 -0.0359207 0.2351171 -0.0191772 0.0000000
16 0.0000000 0.0000000 0.2562433 0.0349957 0.1041711 0.0000000
17 0.0000000 -0.0000000 -0.1286492 0.0040563 0.2128423 -0.0000000
18 0.0000406 -0.0004238 -0.0000000 0.0000000 -0.0000000 -0.0000931
19 0.0001455 -0.0015179 0.0000000 0.0000000 0.0000000 -0.0003335
20 0.0000431 -0.0004499 -0.0000000 0.0000000 0.0000000 -0.0000989
21 -0.0000204 0.0002128 0.0000000 0.0000000 -0.0000000 0.0000467
22 0.0001421 -0.0014819 -0.0000000 -0.0000000 -0.0000000 -0.0003256
23 -0.0001940 0.0001275 0.0000000 -0.0000000 0.0000000 -0.0000012
24 -0.0006947 0.0004566 -0.0000000 -0.0000000 0.0000000 -0.0000042
25 -0.0002059 0.0001353 0.0000000 -0.0000000 -0.0000000 -0.0000013
26 0.0000974 -0.0000640 0.0000000 -0.0000000 0.0000000 0.0000006
27 -0.0006783 0.0004458 0.0000000 0.0000000 -0.0000000 -0.0000041
28 0.0000190 -0.0016385 -0.0000000 0.0000000 -0.0000000 -0.0020301
29 0.0000681 -0.0058681 0.0000000 0.0000000 0.0000000 -0.0072706
30 0.0000202 -0.0017394 -0.0000000 0.0000000 0.0000000 -0.0021551
31 -0.0000095 0.0008226 0.0000000 0.0000000 -0.0000000 0.0010192
32 0.0000665 -0.0057292 -0.0000000 0.0000000 -0.0000000 -0.0070985
33 -0.0000000 0.0000000 0.0021441 0.0006759 0.0006525 -0.0000000
34 -0.0000000 0.0000000 -0.0007856 0.0012791 0.0001418 0.0000000
35 0.0000000 -0.0000000 0.0000201 0.0000362 0.0018628 -0.0000000
36 0.0000000 0.0000000 -0.0018484 0.0000002 0.0000103 -0.0000000
37 -0.0000000 0.0000000 -0.0000028 -0.0000003 -0.0002612 -0.0000000
38 -0.0000000 -0.0000000 -0.0027469 -0.0003538 0.0005879 -0.0000000
39 -0.0000000 -0.0000000 -0.0009519 0.0014883 -0.0003238 -0.0000000
40 0.0000000 0.0000000 0.0048399 0.0012569 0.0012133 0.0000000
41 0.0000000 0.0000000 -0.0017733 0.0023786 0.0002637 -0.0000000
42 -0.0000000 0.0000000 0.0000454 0.0000672 0.0034639 0.0000000
43 -0.0000000 -0.0000000 -0.0041722 0.0000004 0.0000192 0.0000000
44 0.0000000 0.0000000 -0.0000064 -0.0000006 -0.0004857 0.0000000
45 0.0000000 0.0000000 -0.0062006 -0.0006580 0.0010931 0.0000000
46 -0.0000000 0.0000000 -0.0021487 0.0027675 -0.0006020 0.0000000
47 -0.0000034 -0.0000167 -0.0000000 0.0000000 0.0000000 -0.0000220
48 -0.0000083 -0.0000406 0.0000000 -0.0000000 -0.0000000 -0.0000534
49 0.0000006 0.0000032 0.0000000 0.0000000 -0.0000000 0.0000042
50 -0.0000068 -0.0000335 -0.0000000 0.0000000 0.0000000 -0.0000440
51 0.0000027 0.0000131 -0.0000000 0.0000000 -0.0000000 0.0000172
52 0.0000010 0.0000047 0.0000000 0.0000000 0.0000000 0.0000062
53 0.0000023 0.0000111 0.0000000 0.0000000 0.0000000 0.0000146
54 0.0000037 0.0000180 -0.0000000 -0.0000000 0.0000000 0.0000237
55 -0.0000055 -0.0000268 0.0000000 0.0000000 -0.0000000 -0.0000353
56 -0.0004038 0.0029296 -0.0000000 -0.0000000 0.0000000 1.8140335
57 0.0000000 0.0000000 -0.0029560 0.5221895 -0.0425921 -0.0000000
58 -0.0000000 -0.0000000 0.0210871 0.0777247 0.2313614 -0.0000000
59 0.0000000 0.0000000 -0.0105870 0.0090089 0.4727176 -0.0000000
60 -0.0000166 -0.0008336 0.0000000 -0.0000000 -0.0000000 0.0118861
61 -0.0000594 -0.0029854 -0.0000000 0.0000000 0.0000000 0.0425697
62 -0.0000176 -0.0008849 0.0000000 -0.0000000 -0.0000000 0.0126184
63 0.0000083 0.0004185 -0.0000000 0.0000000 0.0000000 -0.0059675
64 -0.0000580 -0.0029148 0.0000000 -0.0000000 -0.0000000 0.0415620
65 -0.0000000 -0.0000000 0.0040265 0.0037886 0.0036571 -0.0000000
66 -0.0000000 0.0000000 -0.0014753 0.0071695 0.0007949 -0.0000000
67 0.0000000 -0.0000000 0.0000378 0.0002027 0.0104410 -0.0000000
68 -0.0000000 0.0000000 -0.0034711 0.0000011 0.0000580 0.0000000
69 0.0000000 -0.0000000 -0.0000053 -0.0000017 -0.0014642 -0.0000000
70 -0.0000000 -0.0000000 -0.0051586 -0.0019832 0.0032950 -0.0000000
71 -0.0000000 -0.0000000 -0.0017876 0.0083420 -0.0018146 -0.0000000
72 -0.0000008 -0.0001013 -0.0000000 -0.0000000 -0.0000000 0.0000766
73 -0.0000020 -0.0002462 -0.0000000 0.0000000 0.0000000 0.0001863
74 0.0000002 0.0000192 -0.0000000 -0.0000000 0.0000000 -0.0000146
75 -0.0000017 -0.0002028 -0.0000000 -0.0000000 -0.0000000 0.0001534
76 0.0000007 0.0000791 0.0000000 -0.0000000 -0.0000000 -0.0000599
77 0.0000002 0.0000284 -0.0000000 -0.0000000 0.0000000 -0.0000215
78 0.0000006 0.0000673 0.0000000 -0.0000000 0.0000000 -0.0000509
79 0.0000009 0.0001093 -0.0000000 0.0000000 -0.0000000 -0.0000827
80 -0.0000014 -0.0001626 0.0000000 -0.0000000 0.0000000 0.0001230
7 8
1 -0.0000000 -0.0000000
2 -0.0000000 -0.0000000
3 -0.0000000 -0.0000000
4 0.0000000 -0.0000000
5 -0.0000000 -0.0000000
6 0.0041158 -0.0791017
7 -0.0293602 -0.0118070
8 0.0147406 -0.0014308
9 0.0130531 -0.2005843
10 -0.0931153 -0.0299399
11 0.0467494 -0.0036281
12 -0.0025373 -0.1113365
13 0.0180999 -0.0166184
14 -0.0090872 -0.0020138
15 0.0658410 -0.7983521
16 -0.4696815 -0.1191646
17 0.2358077 -0.0144403
18 -0.0000000 0.0000000
19 0.0000000 0.0000000
20 0.0000000 -0.0000000
21 -0.0000000 -0.0000000
22 -0.0000000 0.0000000
23 0.0000000 0.0000000
24 -0.0000000 -0.0000000
25 0.0000000 0.0000000
26 -0.0000000 0.0000000
27 0.0000000 0.0000000
28 0.0000000 -0.0000000
29 0.0000000 0.0000000
30 -0.0000000 -0.0000000
31 -0.0000000 0.0000000
32 0.0000000 -0.0000000
33 -0.0003092 -0.0004880
34 0.0001133 -0.0009228
35 -0.0000029 -0.0000273
36 0.0002665 -0.0000001
37 0.0000004 0.0000004
38 0.0003961 0.0002548
39 0.0001373 -0.0010733
40 -0.0022045 -0.0018439
41 0.0008077 -0.0034867
42 -0.0000207 -0.0001032
43 0.0019004 -0.0000006
44 0.0000029 0.0000015
45 0.0028243 0.0009629
46 0.0009787 -0.0040556
47 -0.0000000 -0.0000000
48 -0.0000000 -0.0000000
49 -0.0000000 -0.0000000
50 0.0000000 0.0000000
51 0.0000000 0.0000000
52 -0.0000000 -0.0000000
53 0.0000000 -0.0000000
54 0.0000000 0.0000000
55 0.0000000 0.0000000
56 0.0000000 0.0000000
57 -0.1576362 1.1748659
58 1.1245095 0.1753643
59 -0.5645699 0.0212505
60 0.0000000 -0.0000000
61 -0.0000000 0.0000000
62 0.0000000 -0.0000000
63 -0.0000000 -0.0000000
64 0.0000000 0.0000000
65 0.0033388 -0.0006464
66 -0.0012233 -0.0012223
67 0.0000313 -0.0000362
68 -0.0028783 -0.0000002
69 -0.0000044 0.0000005
70 -0.0042776 0.0003376
71 -0.0014823 -0.0014218
72 -0.0000000 0.0000000
73 0.0000000 0.0000000
74 0.0000000 0.0000000
75 -0.0000000 -0.0000000
76 -0.0000000 -0.0000000
77 0.0000000 0.0000000
78 0.0000000 0.0000000
79 -0.0000000 -0.0000000
80 -0.0000000 -0.0000000
Final Alpha density matrix.
1 2 3 4 5 6
1 0.9867417 0.0003470 0.0158011 -0.0031282 0.0017467 0.0000000
2 0.0003470 0.1187597 0.0968242 0.2039878 0.0935543 0.0000000
3 0.0158011 0.0968242 0.0791843 0.1662517 0.0762975 0.0000000
4 -0.0031282 0.2039878 0.1662517 0.3503942 0.1606882 0.0000000
5 0.0017467 0.0935543 0.0762975 0.1606882 0.0737007 -0.0000000
6 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0004287
7 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0030579
8 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0015352
9 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0008375
10 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0059747
11 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0029996
12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0011372
13 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0081122
14 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0040728
15 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0007437
16 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0053053
17 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0026636
18 0.0000401 -0.0001460 -0.0001184 -0.0002510 -0.0001150 0.0000000
19 0.0001437 -0.0005231 -0.0004242 -0.0008990 -0.0004118 -0.0000000
20 0.0000426 -0.0001550 -0.0001257 -0.0002665 -0.0001221 0.0000000
21 -0.0000201 0.0000733 0.0000595 0.0001260 0.0000577 -0.0000000
22 0.0001403 -0.0005107 -0.0004141 -0.0008777 -0.0004021 0.0000000
23 -0.0001926 0.0000439 0.0000328 0.0000761 0.0000343 -0.0000000
24 -0.0006899 0.0001572 0.0001173 0.0002727 0.0001228 0.0000000
25 -0.0002045 0.0000466 0.0000348 0.0000808 0.0000364 -0.0000000
26 0.0000967 -0.0000220 -0.0000164 -0.0000382 -0.0000172 -0.0000000
27 -0.0006735 0.0001535 0.0001146 0.0002662 0.0001199 -0.0000000
28 0.0000180 -0.0005646 -0.0004600 -0.0009699 -0.0004448 0.0000000
29 0.0000644 -0.0020222 -0.0016476 -0.0034738 -0.0015929 -0.0000000
30 0.0000191 -0.0005994 -0.0004884 -0.0010297 -0.0004722 0.0000000
31 -0.0000090 0.0002835 0.0002310 0.0004870 0.0002233 -0.0000000
32 0.0000628 -0.0019744 -0.0016086 -0.0033915 -0.0015552 0.0000000
33 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000444
34 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000163
35 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000004
36 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000383
37 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000001
38 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000569
39 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000197
40 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0001002
41 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000367
42 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000009
43 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000864
44 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000001
45 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0001284
46 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000445
47 -0.0000034 -0.0000058 -0.0000047 -0.0000099 -0.0000045 0.0000000
48 -0.0000082 -0.0000140 -0.0000115 -0.0000240 -0.0000110 -0.0000000
49 0.0000006 0.0000011 0.0000009 0.0000019 0.0000009 -0.0000000
50 -0.0000068 -0.0000115 -0.0000095 -0.0000198 -0.0000091 0.0000000
51 0.0000026 0.0000045 0.0000037 0.0000077 0.0000035 0.0000000
52 0.0000009 0.0000016 0.0000013 0.0000028 0.0000013 -0.0000000
53 0.0000022 0.0000038 0.0000032 0.0000066 0.0000030 -0.0000000
54 0.0000037 0.0000062 0.0000051 0.0000107 0.0000049 0.0000000
55 -0.0000054 -0.0000092 -0.0000076 -0.0000159 -0.0000073 -0.0000000
56 -0.0003995 0.0010095 0.0008167 0.0017355 0.0007947 0.0000000
57 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000612
58 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0004366
59 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0002192
60 -0.0000169 -0.0002873 -0.0002345 -0.0004934 -0.0002263 -0.0000000
61 -0.0000606 -0.0010288 -0.0008397 -0.0017670 -0.0008106 0.0000000
62 -0.0000180 -0.0003050 -0.0002489 -0.0005238 -0.0002403 -0.0000000
63 0.0000085 0.0001442 0.0001177 0.0002477 0.0001136 0.0000000
64 -0.0000592 -0.0010045 -0.0008198 -0.0017251 -0.0007914 -0.0000000
65 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000834
66 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000305
67 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000008
68 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000719
69 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000001
70 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0001068
71 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000370
72 -0.0000009 -0.0000349 -0.0000285 -0.0000599 -0.0000275 0.0000000
73 -0.0000022 -0.0000848 -0.0000692 -0.0001457 -0.0000668 0.0000000
74 0.0000002 0.0000066 0.0000054 0.0000114 0.0000052 0.0000000
75 -0.0000018 -0.0000699 -0.0000570 -0.0001200 -0.0000550 0.0000000
76 0.0000007 0.0000273 0.0000222 0.0000468 0.0000215 -0.0000000
77 0.0000003 0.0000098 0.0000080 0.0000168 0.0000077 0.0000000
78 0.0000006 0.0000232 0.0000189 0.0000398 0.0000183 -0.0000000
79 0.0000010 0.0000377 0.0000307 0.0000647 0.0000297 0.0000000
80 -0.0000014 -0.0000560 -0.0000457 -0.0000962 -0.0000441 -0.0000000
7 8 9 10 11 12
1 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
3 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
4 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
5 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
6 -0.0030579 0.0015352 0.0008375 -0.0059747 0.0029996 0.0011372
7 0.0218137 -0.0109518 -0.0059747 0.0426209 -0.0213982 -0.0081122
8 -0.0109518 0.0054984 0.0029996 -0.0213982 0.0107431 0.0040728
9 -0.0059747 0.0029996 0.0016364 -0.0116737 0.0058609 0.0022219
10 0.0426209 -0.0213982 -0.0116737 0.0832752 -0.0418090 -0.0158500
11 -0.0213982 0.0107431 0.0058609 -0.0418090 0.0209906 0.0079576
12 -0.0081122 0.0040728 0.0022219 -0.0158500 0.0079576 0.0030168
13 0.0578687 -0.0290535 -0.0158500 0.1130672 -0.0567664 -0.0215204
14 -0.0290535 0.0145866 0.0079576 -0.0567664 0.0285001 0.0108045
15 -0.0053053 0.0026636 0.0014531 -0.0103658 0.0052042 0.0019730
16 0.0378457 -0.0190008 -0.0103658 0.0739453 -0.0371249 -0.0140742
17 -0.0190008 0.0095395 0.0052042 -0.0371249 0.0186389 0.0070661
18 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
19 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
20 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
21 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
22 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
23 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
24 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
25 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
26 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
27 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
28 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
29 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
30 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
31 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
32 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
33 0.0003167 -0.0001590 -0.0000867 0.0006187 -0.0003106 -0.0001178
34 -0.0001160 0.0000583 0.0000318 -0.0002267 0.0001138 0.0000431
35 0.0000030 -0.0000015 -0.0000008 0.0000058 -0.0000029 -0.0000011
36 -0.0002730 0.0001371 0.0000748 -0.0005334 0.0002678 0.0001015
37 -0.0000004 0.0000002 0.0000001 -0.0000008 0.0000004 0.0000002
38 -0.0004057 0.0002037 0.0001111 -0.0007927 0.0003980 0.0001509
39 -0.0001406 0.0000706 0.0000385 -0.0002747 0.0001379 0.0000523
40 0.0007148 -0.0003589 -0.0001958 0.0013967 -0.0007012 -0.0002658
41 -0.0002619 0.0001315 0.0000717 -0.0005117 0.0002569 0.0000974
42 0.0000067 -0.0000034 -0.0000018 0.0000131 -0.0000066 -0.0000025
43 -0.0006162 0.0003094 0.0001688 -0.0012040 0.0006045 0.0002292
44 -0.0000009 0.0000005 0.0000003 -0.0000018 0.0000009 0.0000003
45 -0.0009158 0.0004598 0.0002508 -0.0017893 0.0008983 0.0003406
46 -0.0003174 0.0001593 0.0000869 -0.0006201 0.0003113 0.0001180
47 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
48 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
49 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
50 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
51 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
52 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
53 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
54 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
55 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
56 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
57 -0.0004366 0.0002192 0.0001196 -0.0008530 0.0004283 0.0001624
58 0.0031145 -0.0015636 -0.0008530 0.0060852 -0.0030551 -0.0011582
59 -0.0015636 0.0007850 0.0004283 -0.0030551 0.0015339 0.0005815
60 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
61 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
62 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
63 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
64 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
65 0.0005947 -0.0002986 -0.0001629 0.0011619 -0.0005834 -0.0002212
66 -0.0002179 0.0001094 0.0000597 -0.0004257 0.0002137 0.0000810
67 0.0000056 -0.0000028 -0.0000015 0.0000109 -0.0000055 -0.0000021
68 -0.0005127 0.0002574 0.0001404 -0.0010017 0.0005029 0.0001906
69 -0.0000008 0.0000004 0.0000002 -0.0000015 0.0000008 0.0000003
70 -0.0007619 0.0003825 0.0002087 -0.0014886 0.0007474 0.0002833
71 -0.0002640 0.0001326 0.0000723 -0.0005159 0.0002590 0.0000982
72 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
73 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
74 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
75 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
76 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
77 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
78 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
79 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
80 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
13 14 15 16 17 18
1 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000401
2 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0001460
3 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0001184
4 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0002510
5 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0001150
6 -0.0081122 0.0040728 0.0007437 -0.0053053 0.0026636 0.0000000
7 0.0578687 -0.0290535 -0.0053053 0.0378457 -0.0190008 -0.0000000
8 -0.0290535 0.0145866 0.0026636 -0.0190008 0.0095395 0.0000000
9 -0.0158500 0.0079576 0.0014531 -0.0103658 0.0052042 0.0000000
10 0.1130672 -0.0567664 -0.0103658 0.0739453 -0.0371249 -0.0000000
11 -0.0567664 0.0285001 0.0052042 -0.0371249 0.0186389 0.0000000
12 -0.0215204 0.0108045 0.0019730 -0.0140742 0.0070661 0.0000000
13 0.1535175 -0.0770748 -0.0140742 0.1003995 -0.0504064 -0.0000000
14 -0.0770748 0.0386961 0.0070661 -0.0504064 0.0253070 0.0000000
15 -0.0140742 0.0070661 0.0012903 -0.0092044 0.0046212 0.0000000
16 0.1003995 -0.0504064 -0.0092044 0.0656606 -0.0329655 -0.0000000
17 -0.0504064 0.0253070 0.0046212 -0.0329655 0.0165506 0.0000000
18 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000002
19 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000006
20 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000002
21 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001
22 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000006
23 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001
24 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000002
25 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000001
26 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
27 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000002
28 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000007
29 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000025
30 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000007
31 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000003
32 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000024
33 0.0008401 -0.0004218 -0.0000770 0.0005494 -0.0002758 -0.0000000
34 -0.0003078 0.0001545 0.0000282 -0.0002013 0.0001011 0.0000000
35 0.0000079 -0.0000040 -0.0000007 0.0000052 -0.0000026 0.0000000
36 -0.0007242 0.0003636 0.0000664 -0.0004736 0.0002378 0.0000000
37 -0.0000011 0.0000006 0.0000001 -0.0000007 0.0000004 -0.0000000
38 -0.0010763 0.0005404 0.0000987 -0.0007039 0.0003534 0.0000000
39 -0.0003730 0.0001873 0.0000342 -0.0002439 0.0001225 0.0000000
40 0.0018963 -0.0009521 -0.0001739 0.0012402 -0.0006226 -0.0000000
41 -0.0006948 0.0003488 0.0000637 -0.0004544 0.0002281 0.0000000
42 0.0000178 -0.0000089 -0.0000016 0.0000116 -0.0000058 -0.0000000
43 -0.0016347 0.0008207 0.0001499 -0.0010691 0.0005368 0.0000000
44 -0.0000025 0.0000013 0.0000002 -0.0000016 0.0000008 -0.0000000
45 -0.0024295 0.0012197 0.0002227 -0.0015889 0.0007977 0.0000000
46 -0.0008419 0.0004227 0.0000772 -0.0005506 0.0002764 0.0000000
47 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
48 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
49 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
50 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
51 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
52 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
53 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
54 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
55 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
56 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000013
57 -0.0011582 0.0005815 0.0001062 -0.0007575 0.0003803 0.0000000
58 0.0082622 -0.0041481 -0.0007575 0.0054034 -0.0027128 -0.0000000
59 -0.0041481 0.0020826 0.0003803 -0.0027128 0.0013620 0.0000000
60 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000004
61 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000013
62 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000004
63 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000002
64 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000012
65 0.0015776 -0.0007921 -0.0001446 0.0010318 -0.0005180 -0.0000000
66 -0.0005780 0.0002902 0.0000530 -0.0003780 0.0001898 0.0000000
67 0.0000148 -0.0000074 -0.0000014 0.0000097 -0.0000049 0.0000000
68 -0.0013600 0.0006828 0.0001247 -0.0008894 0.0004466 0.0000000
69 -0.0000021 0.0000010 0.0000002 -0.0000014 0.0000007 0.0000000
70 -0.0020212 0.0010148 0.0001853 -0.0013218 0.0006636 0.0000000
71 -0.0007004 0.0003516 0.0000642 -0.0004581 0.0002300 0.0000000
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54 -0.0000001 -0.0000000 0.0000000 -0.0000001 -0.0000000 0.0000000
55 0.0000001 0.0000000 -0.0000000 0.0000001 0.0000000 -0.0000000
56 -0.0000087 -0.0000026 0.0000012 -0.0000085 -0.0000000 0.0000000
57 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000119 0.0000044
58 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000849 -0.0000311
59 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000426 0.0000156
60 0.0000025 0.0000007 -0.0000003 0.0000024 0.0000000 -0.0000000
61 0.0000089 0.0000026 -0.0000012 0.0000087 -0.0000000 0.0000000
62 0.0000026 0.0000008 -0.0000004 0.0000026 0.0000000 -0.0000000
63 -0.0000012 -0.0000004 0.0000002 -0.0000012 -0.0000000 0.0000000
64 0.0000087 0.0000026 -0.0000012 0.0000085 0.0000000 -0.0000000
65 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000162 -0.0000059
66 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000059 0.0000022
67 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000002 -0.0000001
68 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000140 0.0000051
69 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
70 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000208 0.0000076
71 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000072 0.0000026
72 0.0000003 0.0000001 -0.0000000 0.0000003 -0.0000000 0.0000000
73 0.0000007 0.0000002 -0.0000001 0.0000007 -0.0000000 0.0000000
74 -0.0000001 -0.0000000 0.0000000 -0.0000001 -0.0000000 0.0000000
75 0.0000006 0.0000002 -0.0000001 0.0000006 -0.0000000 0.0000000
76 -0.0000002 -0.0000001 0.0000000 -0.0000002 0.0000000 -0.0000000
77 -0.0000001 -0.0000000 0.0000000 -0.0000001 -0.0000000 0.0000000
78 -0.0000002 -0.0000001 0.0000000 -0.0000002 0.0000000 -0.0000000
79 -0.0000003 -0.0000001 0.0000000 -0.0000003 -0.0000000 0.0000000
80 0.0000005 0.0000001 -0.0000001 0.0000005 0.0000000 -0.0000000
67 68 69 70 71 72
1 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000009
2 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000349
3 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000285
4 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000599
5 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000275
6 -0.0000008 0.0000719 0.0000001 0.0001068 0.0000370 0.0000000
7 0.0000056 -0.0005127 -0.0000008 -0.0007619 -0.0002640 -0.0000000
8 -0.0000028 0.0002574 0.0000004 0.0003825 0.0001326 0.0000000
9 -0.0000015 0.0001404 0.0000002 0.0002087 0.0000723 0.0000000
10 0.0000109 -0.0010017 -0.0000015 -0.0014886 -0.0005159 -0.0000000
11 -0.0000055 0.0005029 0.0000008 0.0007474 0.0002590 0.0000000
12 -0.0000021 0.0001906 0.0000003 0.0002833 0.0000982 0.0000000
13 0.0000148 -0.0013600 -0.0000021 -0.0020212 -0.0007004 -0.0000000
14 -0.0000074 0.0006828 0.0000010 0.0010148 0.0003516 0.0000000
15 -0.0000014 0.0001247 0.0000002 0.0001853 0.0000642 0.0000000
16 0.0000097 -0.0008894 -0.0000014 -0.0013218 -0.0004581 -0.0000000
17 -0.0000049 0.0004466 0.0000007 0.0006636 0.0002300 0.0000000
18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000002
20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
21 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000001
23 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
24 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
25 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
26 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
27 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
28 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000002
29 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000006
30 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000002
31 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000001
32 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000006
33 0.0000001 -0.0000074 -0.0000000 -0.0000111 -0.0000038 -0.0000000
34 -0.0000000 0.0000027 0.0000000 0.0000041 0.0000014 0.0000000
35 0.0000000 -0.0000001 -0.0000000 -0.0000001 -0.0000000 0.0000000
36 -0.0000001 0.0000064 0.0000000 0.0000095 0.0000033 0.0000000
37 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
38 -0.0000001 0.0000095 0.0000000 0.0000142 0.0000049 0.0000000
39 -0.0000000 0.0000033 0.0000000 0.0000049 0.0000017 0.0000000
40 0.0000002 -0.0000168 -0.0000000 -0.0000250 -0.0000087 -0.0000000
41 -0.0000001 0.0000062 0.0000000 0.0000091 0.0000032 0.0000000
42 0.0000000 -0.0000002 -0.0000000 -0.0000002 -0.0000001 -0.0000000
43 -0.0000002 0.0000145 0.0000000 0.0000215 0.0000075 0.0000000
44 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
45 -0.0000002 0.0000215 0.0000000 0.0000320 0.0000111 0.0000000
46 -0.0000001 0.0000075 0.0000000 0.0000111 0.0000038 0.0000000
47 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
48 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
49 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
50 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
51 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
52 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
53 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
54 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
55 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
56 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000003
57 -0.0000001 0.0000103 0.0000000 0.0000152 0.0000053 0.0000000
58 0.0000008 -0.0000732 -0.0000001 -0.0001088 -0.0000377 -0.0000000
59 -0.0000004 0.0000367 0.0000001 0.0000546 0.0000189 0.0000000
60 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000001
61 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000003
62 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000001
63 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
64 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000003
65 0.0000002 -0.0000140 -0.0000000 -0.0000208 -0.0000072 -0.0000000
66 -0.0000001 0.0000051 0.0000000 0.0000076 0.0000026 0.0000000
67 0.0000000 -0.0000001 -0.0000000 -0.0000002 -0.0000001 0.0000000
68 -0.0000001 0.0000120 0.0000000 0.0000179 0.0000062 0.0000000
69 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
70 -0.0000002 0.0000179 0.0000000 0.0000266 0.0000092 0.0000000
71 -0.0000001 0.0000062 0.0000000 0.0000092 0.0000032 0.0000000
72 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
73 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
74 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
75 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
76 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
77 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
78 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
79 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
80 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
73 74 75 76 77 78
1 -0.0000022 0.0000002 -0.0000018 0.0000007 0.0000003 0.0000006
2 -0.0000848 0.0000066 -0.0000699 0.0000273 0.0000098 0.0000232
3 -0.0000692 0.0000054 -0.0000570 0.0000222 0.0000080 0.0000189
4 -0.0001457 0.0000114 -0.0001200 0.0000468 0.0000168 0.0000398
5 -0.0000668 0.0000052 -0.0000550 0.0000215 0.0000077 0.0000183
6 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
7 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
8 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
9 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
10 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
11 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
12 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
13 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
14 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
15 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
16 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
17 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
18 0.0000001 -0.0000000 0.0000001 -0.0000000 -0.0000000 -0.0000000
19 0.0000004 -0.0000000 0.0000003 -0.0000001 -0.0000000 -0.0000001
20 0.0000001 -0.0000000 0.0000001 -0.0000000 -0.0000000 -0.0000000
21 -0.0000001 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
22 0.0000004 -0.0000000 0.0000003 -0.0000001 -0.0000000 -0.0000001
23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
24 -0.0000001 0.0000000 -0.0000001 0.0000000 0.0000000 0.0000000
25 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
26 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
27 -0.0000001 0.0000000 -0.0000001 0.0000000 0.0000000 0.0000000
28 0.0000004 -0.0000000 0.0000003 -0.0000001 -0.0000000 -0.0000001
29 0.0000014 -0.0000001 0.0000012 -0.0000005 -0.0000002 -0.0000004
30 0.0000004 -0.0000000 0.0000004 -0.0000001 -0.0000000 -0.0000001
31 -0.0000002 0.0000000 -0.0000002 0.0000001 0.0000000 0.0000001
32 0.0000014 -0.0000001 0.0000012 -0.0000005 -0.0000002 -0.0000004
33 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
34 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
35 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
36 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
37 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
38 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
39 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
40 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
41 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
42 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
43 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
44 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
45 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
46 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
47 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
48 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
49 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
50 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
51 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
52 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
53 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
54 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
55 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
56 -0.0000007 0.0000001 -0.0000006 0.0000002 0.0000001 0.0000002
57 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
58 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
59 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
60 0.0000002 -0.0000000 0.0000002 -0.0000001 -0.0000000 -0.0000001
61 0.0000007 -0.0000001 0.0000006 -0.0000002 -0.0000001 -0.0000002
62 0.0000002 -0.0000000 0.0000002 -0.0000001 -0.0000000 -0.0000001
63 -0.0000001 0.0000000 -0.0000001 0.0000000 0.0000000 0.0000000
64 0.0000007 -0.0000001 0.0000006 -0.0000002 -0.0000001 -0.0000002
65 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
66 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
67 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
68 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
69 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
70 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
71 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
72 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
73 0.0000001 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
74 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
75 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
76 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
77 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
78 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
79 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
80 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
79 80
1 0.0000010 -0.0000014
2 0.0000377 -0.0000560
3 0.0000307 -0.0000457
4 0.0000647 -0.0000962
5 0.0000297 -0.0000441
6 0.0000000 -0.0000000
7 -0.0000000 0.0000000
8 0.0000000 -0.0000000
9 0.0000000 -0.0000000
10 -0.0000000 0.0000000
11 0.0000000 -0.0000000
12 0.0000000 -0.0000000
13 -0.0000000 0.0000000
14 0.0000000 -0.0000000
15 0.0000000 -0.0000000
16 -0.0000000 0.0000000
17 0.0000000 -0.0000000
18 -0.0000000 0.0000001
19 -0.0000002 0.0000002
20 -0.0000000 0.0000001
21 0.0000000 -0.0000000
22 -0.0000002 0.0000002
23 0.0000000 -0.0000000
24 0.0000000 -0.0000001
25 0.0000000 -0.0000000
26 -0.0000000 0.0000000
27 0.0000000 -0.0000001
28 -0.0000002 0.0000003
29 -0.0000006 0.0000010
30 -0.0000002 0.0000003
31 0.0000001 -0.0000001
32 -0.0000006 0.0000009
33 -0.0000000 0.0000000
34 0.0000000 -0.0000000
35 -0.0000000 0.0000000
36 0.0000000 -0.0000000
37 0.0000000 -0.0000000
38 0.0000000 -0.0000000
39 0.0000000 -0.0000000
40 -0.0000000 0.0000000
41 0.0000000 -0.0000000
42 0.0000000 -0.0000000
43 0.0000000 -0.0000000
44 0.0000000 -0.0000000
45 0.0000000 -0.0000000
46 0.0000000 -0.0000000
47 -0.0000000 0.0000000
48 -0.0000000 0.0000000
49 0.0000000 -0.0000000
50 -0.0000000 0.0000000
51 0.0000000 -0.0000000
52 0.0000000 -0.0000000
53 0.0000000 -0.0000000
54 0.0000000 -0.0000000
55 -0.0000000 0.0000000
56 0.0000003 -0.0000005
57 0.0000000 -0.0000000
58 -0.0000000 0.0000000
59 0.0000000 -0.0000000
60 -0.0000001 0.0000001
61 -0.0000003 0.0000005
62 -0.0000001 0.0000001
63 0.0000000 -0.0000001
64 -0.0000003 0.0000005
65 -0.0000000 0.0000000
66 0.0000000 -0.0000000
67 -0.0000000 0.0000000
68 0.0000000 -0.0000000
69 -0.0000000 0.0000000
70 0.0000000 -0.0000000
71 0.0000000 0.0000000
72 -0.0000000 0.0000000
73 -0.0000000 0.0000000
74 0.0000000 -0.0000000
75 -0.0000000 0.0000000
76 0.0000000 -0.0000000
77 0.0000000 -0.0000000
78 0.0000000 -0.0000000
79 0.0000000 -0.0000000
80 -0.0000000 0.0000000
SCF energy in the final basis set = -37.6045426485
Total energy in the final basis set = -37.6045426485
Analysis of SCF Wavefunction
--------------------------------------------------------------
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 0.34462 0.00000 -0.00000 0.00000 -0.11742
3 C s 0.01575 0.28096 0.00000 -0.00000 0.00000 -0.17434
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 -0.02070 -0.00790 0.09556 0.00000
7 C py -0.00000 -0.00000 0.14769 0.04233 0.01427 0.00000
8 C pz -0.00000 -0.00000 -0.07415 0.08652 0.00175 -0.00000
9 C px -0.00000 0.00000 -0.04045 -0.01499 0.18130 0.00000
10 C py 0.00000 0.00000 0.28857 0.08030 0.02708 0.00000
11 C pz 0.00000 -0.00000 -0.14488 0.16413 0.00331 -0.00000
12 C px 0.00000 0.00000 -0.05493 -0.02454 0.29678 0.00000
13 C py -0.00000 -0.00000 0.39181 0.13145 0.04433 0.00000
14 C pz -0.00000 -0.00000 -0.19671 0.26868 0.00542 0.00000
15 C px -0.00000 -0.00000 -0.03592 -0.01944 0.23510 0.00000
16 C py 0.00000 0.00000 0.25624 0.10413 0.03511 0.00000
17 C pz 0.00000 -0.00000 -0.12865 0.21284 0.00429 -0.00000
18 C d 1 0.00004 -0.00042 -0.00000 -0.00000 0.00000 -0.00009
19 C d 2 0.00015 -0.00152 0.00000 0.00000 0.00000 -0.00033
20 C d 3 0.00004 -0.00045 -0.00000 0.00000 0.00000 -0.00010
21 C d 4 -0.00002 0.00021 0.00000 -0.00000 0.00000 0.00005
22 C d 5 0.00014 -0.00148 -0.00000 -0.00000 -0.00000 -0.00033
23 C d 1 -0.00019 0.00013 0.00000 0.00000 -0.00000 -0.00000
24 C d 2 -0.00069 0.00046 -0.00000 0.00000 -0.00000 -0.00000
25 C d 3 -0.00021 0.00014 0.00000 -0.00000 -0.00000 -0.00000
26 C d 4 0.00010 -0.00006 0.00000 0.00000 -0.00000 0.00000
27 C d 5 -0.00068 0.00045 0.00000 -0.00000 0.00000 -0.00000
28 C d 1 0.00002 -0.00164 -0.00000 -0.00000 0.00000 -0.00203
29 C d 2 0.00007 -0.00587 0.00000 0.00000 0.00000 -0.00727
30 C d 3 0.00002 -0.00174 -0.00000 0.00000 0.00000 -0.00216
31 C d 4 -0.00001 0.00082 0.00000 -0.00000 0.00000 0.00102
32 C d 5 0.00007 -0.00573 -0.00000 -0.00000 0.00000 -0.00710
33 C f 1 -0.00000 0.00000 0.00214 0.00065 0.00068 -0.00000
34 C f 2 -0.00000 0.00000 -0.00079 0.00014 0.00128 0.00000
35 C f 3 0.00000 -0.00000 0.00002 0.00186 0.00004 -0.00000
36 C f 4 0.00000 0.00000 -0.00185 0.00001 0.00000 -0.00000
37 C f 5 -0.00000 0.00000 -0.00000 -0.00026 -0.00000 -0.00000
38 C f 6 -0.00000 -0.00000 -0.00275 0.00059 -0.00035 -0.00000
39 C f 7 -0.00000 -0.00000 -0.00095 -0.00033 0.00149 -0.00000
40 C f 1 0.00000 0.00000 0.00484 0.00121 0.00126 0.00000
41 C f 2 0.00000 0.00000 -0.00177 0.00026 0.00238 -0.00000
42 C f 3 -0.00000 0.00000 0.00005 0.00346 0.00007 0.00000
43 C f 4 -0.00000 -0.00000 -0.00417 0.00002 0.00000 0.00000
44 C f 5 0.00000 0.00000 -0.00001 -0.00049 -0.00000 0.00000
45 C f 6 0.00000 0.00000 -0.00620 0.00109 -0.00066 0.00000
46 C f 7 -0.00000 0.00000 -0.00215 -0.00061 0.00277 0.00000
47 C g 1 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00002
48 C g 2 -0.00001 -0.00004 0.00000 -0.00000 -0.00000 -0.00005
49 C g 3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000
50 C g 4 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00004
51 C g 5 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002
52 C g 6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001
53 C g 7 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001
54 C g 8 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00002
55 C g 9 -0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00004
56 C s -0.00040 0.00293 -0.00000 0.00000 -0.00000 1.81403
57 C px 0.00000 0.00000 -0.00296 -0.04318 0.52214 -0.00000
58 C py -0.00000 -0.00000 0.02109 0.23127 0.07798 -0.00000
59 C pz 0.00000 0.00000 -0.01059 0.47271 0.00954 -0.00000
60 C d 1 -0.00002 -0.00083 0.00000 -0.00000 -0.00000 0.01189
61 C d 2 -0.00006 -0.00299 -0.00000 0.00000 0.00000 0.04257
62 C d 3 -0.00002 -0.00088 0.00000 -0.00000 -0.00000 0.01262
63 C d 4 0.00001 0.00042 -0.00000 0.00000 0.00000 -0.00597
64 C d 5 -0.00006 -0.00291 0.00000 -0.00000 -0.00000 0.04156
65 C f 1 -0.00000 -0.00000 0.00403 0.00365 0.00379 -0.00000
66 C f 2 -0.00000 0.00000 -0.00148 0.00079 0.00717 -0.00000
67 C f 3 0.00000 -0.00000 0.00004 0.01044 0.00021 -0.00000
68 C f 4 -0.00000 0.00000 -0.00347 0.00006 0.00000 0.00000
69 C f 5 0.00000 -0.00000 -0.00001 -0.00146 -0.00000 -0.00000
70 C f 6 -0.00000 -0.00000 -0.00516 0.00330 -0.00198 -0.00000
71 C f 7 -0.00000 -0.00000 -0.00179 -0.00182 0.00834 -0.00000
72 C g 1 -0.00000 -0.00010 -0.00000 -0.00000 -0.00000 0.00008
73 C g 2 -0.00000 -0.00025 -0.00000 0.00000 0.00000 0.00019
74 C g 3 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001
75 C g 4 -0.00000 -0.00020 -0.00000 -0.00000 -0.00000 0.00015
76 C g 5 0.00000 0.00008 0.00000 -0.00000 -0.00000 -0.00006
77 C g 6 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00002
78 C g 7 0.00000 0.00007 0.00000 0.00000 -0.00000 -0.00005
79 C g 8 0.00000 0.00011 -0.00000 -0.00000 0.00000 -0.00008
80 C g 9 -0.00000 -0.00016 0.00000 0.00000 -0.00000 0.00012
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 0.00412 0.00654
7 C py -0.02936 -0.03504
8 C pz 0.01474 -0.07161
9 C px 0.01305 0.01659
10 C py -0.09312 -0.08884
11 C pz 0.04675 -0.18159
12 C px -0.00254 0.00921
13 C py 0.01810 -0.04931
14 C pz -0.00909 -0.10079
15 C px 0.06584 0.06602
16 C py -0.46968 -0.35361
17 C pz 0.23581 -0.72276
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 -0.00031 -0.00047
34 C f 2 0.00011 -0.00010
35 C f 3 -0.00000 -0.00134
36 C f 4 0.00027 -0.00001
37 C f 5 0.00000 0.00019
38 C f 6 0.00040 -0.00042
39 C f 7 0.00014 0.00023
40 C f 1 -0.00220 -0.00178
41 C f 2 0.00081 -0.00038
42 C f 3 -0.00002 -0.00508
43 C f 4 0.00190 -0.00003
44 C f 5 0.00000 0.00071
45 C f 6 0.00282 -0.00160
46 C f 7 0.00098 0.00089
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 -0.15764 -0.09715
58 C py 1.12451 0.52038
59 C pz -0.56457 1.06362
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 0.00334 -0.00062
66 C f 2 -0.00122 -0.00013
67 C f 3 0.00003 -0.00178
68 C f 4 -0.00288 -0.00001
69 C f 5 -0.00000 0.00025
70 C f 6 -0.00428 -0.00056
71 C f 7 -0.00148 0.00031
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
Compute ChElPG charges using a head room of 2.80 A and a grid spacing of 0.300 A
Total Grid Volume 4919.5358494 A^3
ChElPG fitting will utilize 39738 grid points
cpu 1.25 wall 1.25
CHELPG time 1.31 (cpu) 1.31 (wall)
Ground-State ChElPG 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 -5.1414 XY 0.4925 YY -8.5856
XZ -0.2473 YZ 1.7639 ZZ -5.9579
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 -5.5987 XXXY 0.6165 XXYY -3.3005
XYYY 0.5856 YYYY -14.0056 XXXZ -0.3095
XXYZ 0.7345 XYYZ -0.0875 YYYZ 2.0974
XXZZ -2.2062 XYZZ 0.1978 YYZZ -3.5893
XZZZ -0.3058 YZZZ 2.1818 ZZZZ -7.6308
-----------------------------------------------------------------
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\copper\SP\HF\BasisUnspecified\1\eric\WedDec3123:34:412014WedDec3123:34:412014\0\\#,HF,BasisUnspecified,\\0,1\C\\HF=-37.6045426\\@
Total job time: 5.93s(wall), 2.83s(cpu)
Wed Dec 31 23:34:41 2014
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