loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
b2ca65806e
CBD/D4h/spin-flip/SF-CIS/AVQZ/CBD_sf_cis_avqz.log

660 lines
36 KiB
Plaintext
Raw Normal View History

input D4h
2021-03-15 14:30:41 +01:00
Running Job 1 of 1 AVQZ/CBD_sf_cis_avqz.inp
D4h outputs
2021-03-22 07:08:03 +01:00
qchem AVQZ/CBD_sf_cis_avqz.inp_10051.0 /mnt/beegfs/tmpdir/qchem10051/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_10051.0 /mnt/beegfs/tmpdir/qchem10051/
input D4h
2021-03-15 14:30:41 +01:00
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
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, M. F. Herbst, 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, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
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 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
D4h outputs
2021-03-22 07:08:03 +01:00
Q-Chem begins on Fri Mar 19 12:16:28 2021
input D4h
2021-03-15 14:30:41 +01:00
Host:
0
D4h outputs
2021-03-22 07:08:03 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem10051//
input D4h
2021-03-15 14:30:41 +01:00
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-CIS
$end
$molecule
0 3
D4h outputs
2021-03-22 07:08:03 +01:00
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
input D4h
2021-03-15 14:30:41 +01:00
$end
$rem
JOBTYPE = sp
METHOD = HF
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
D4h outputs
2021-03-22 07:08:03 +01:00
CIS_N_ROOTS = 10
input D4h
2021-03-15 14:30:41 +01:00
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
input D4h
2021-03-15 14:30:41 +01:00
----------------------------------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
Molecular Point Group D4h NOp = 16
input D4h
2021-03-15 14:30:41 +01:00
Largest Abelian Subgroup D2h NOp = 8
D4h outputs
2021-03-22 07:08:03 +01:00
Nuclear Repulsion Energy = 99.44981958 hartrees
input D4h
2021-03-15 14:30:41 +01:00
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
D4h outputs
2021-03-22 07:08:03 +01:00
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
input D4h
2021-03-15 14:30:41 +01:00
H ( 7)
D4h outputs
2021-03-22 07:08:03 +01:00
H ( 8) 2.959141
input D4h
2021-03-15 14:30:41 +01:00
D4h outputs
2021-03-22 07:08:03 +01:00
A cutoff of 1.0D-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-07
input D4h
2021-03-15 14:30:41 +01:00
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
D4h outputs
2021-03-22 07:08:03 +01:00
Maximum deviation from orthogonality = 3.302E-10
input D4h
2021-03-15 14:30:41 +01:00
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
D4h outputs
2021-03-22 07:08:03 +01:00
Nucleus-field energy = 0.0000000023 hartrees
input D4h
2021-03-15 14:30:41 +01:00
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
1 -155.1875740567 7.11e-03
2 -153.6680978733 4.95e-04
3 -153.7111304478 1.33e-04
4 -153.7148755258 4.40e-05
5 -153.7151574374 1.14e-05
6 -153.7151987000 5.15e-06
7 -153.7152104919 1.86e-06
8 -153.7152122682 3.62e-07
9 -153.7152123297 7.24e-08
10 -153.7152123304 1.36e-08
11 -153.7152123324 2.97e-09
12 -153.7152123309 6.26e-10 Convergence criterion met
input D4h
2021-03-15 14:30:41 +01:00
---------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
SCF time: CPU 859.67s wall 861.00s
<S^2> = 2.018921363
SCF energy in the final basis set = -153.7152123309
Total energy in the final basis set = -153.7152123309
input D4h
2021-03-15 14:30:41 +01:00
Spin-flip UCIS calculation will be performed
CIS energy converged when residual is below 10e- 6
D4h outputs
2021-03-22 07:08:03 +01:00
NRoots was altered as: 10 --> 12
input D4h
2021-03-15 14:30:41 +01:00
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
1 0 12 0.005926 0.001213
2 0 12 0.002928 0.000584
3 0 12 0.000953 0.000108
4 0 12 0.000760 0.000259
5 1 11 0.000300 0.000111
6 4 8 0.000161 0.000062
7 5 7 0.000117 0.000049
8 7 5 0.000077 0.000034
9 10 2 0.000030 0.000012
10 10 2 0.000012 0.000003
11 12 0 0.000008 0.000001 Roots Converged
input D4h
2021-03-15 14:30:41 +01:00
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
Excited state 1: excitation energy (eV) = -0.1023
Total energy for state 1: -153.71897059 au
<S**2> : 0.1140
S( 1) --> V( 3) amplitude = 0.4939 alpha
S( 1) --> V( 14) amplitude = -0.4441 alpha
S( 2) --> V( 4) amplitude = 0.4939 alpha
S( 2) --> V( 15) amplitude = -0.4441 alpha
Excited state 2: excitation energy (eV) = 0.2036
Total energy for state 2: -153.70772944 au
<S**2> : 2.0534
S( 1) --> V( 3) amplitude = 0.5092 alpha
S( 1) --> V( 14) amplitude = -0.4522 alpha
S( 2) --> V( 4) amplitude = -0.5092 alpha
S( 2) --> V( 15) amplitude = 0.4522 alpha
Excited state 3: excitation energy (eV) = 2.4751
Total energy for state 3: -153.62425279 au
<S**2> : 0.0503
S( 1) --> V( 4) amplitude = -0.5487 alpha
S( 1) --> V( 15) amplitude = 0.4247 alpha
S( 2) --> V( 3) amplitude = 0.5487 alpha
S( 2) --> V( 14) amplitude = -0.4247 alpha
Excited state 4: excitation energy (eV) = 2.9538
Total energy for state 4: -153.60666302 au
<S**2> : 0.0392
S( 1) --> V( 4) amplitude = 0.5573 alpha
S( 1) --> V( 15) amplitude = -0.4188 alpha
S( 2) --> V( 3) amplitude = 0.5573 alpha
S( 2) --> V( 14) amplitude = -0.4188 alpha
Excited state 5: excitation energy (eV) = 5.1197
Total energy for state 5: -153.52706745 au
input D4h
2021-03-15 14:30:41 +01:00
<S**2> : 1.0263
D4h outputs
2021-03-22 07:08:03 +01:00
S( 2) --> S( 1) amplitude = 0.8617 alpha
S( 2) --> V( 9) amplitude = -0.1917 alpha
S( 2) --> V( 16) amplitude = -0.4101 alpha
Excited state 6: excitation energy (eV) = 5.1197
Total energy for state 6: -153.52706745 au
<S**2> : 1.0263
S( 1) --> S( 1) amplitude = 0.8617 alpha
S( 1) --> V( 9) amplitude = -0.1917 alpha
S( 1) --> V( 16) amplitude = -0.4101 alpha
Excited state 7: excitation energy (eV) = 5.4492
Total energy for state 7: -153.51495926 au
<S**2> : 1.0321
S( 1) --> S( 2) amplitude = -0.5757 alpha
S( 1) --> V( 7) amplitude = -0.3238 alpha
S( 1) --> V( 11) amplitude = -0.1548 alpha
S( 2) --> V( 1) amplitude = 0.5757 alpha
S( 2) --> V( 8) amplitude = 0.3238 alpha
S( 2) --> V( 12) amplitude = 0.1548 alpha
Excited state 8: excitation energy (eV) = 5.5555
Total energy for state 8: -153.51105247 au
input D4h
2021-03-15 14:30:41 +01:00
<S**2> : 1.0266
D4h outputs
2021-03-22 07:08:03 +01:00
S( 1) --> S( 2) amplitude = 0.5906 alpha
S( 1) --> V( 7) amplitude = 0.2973 alpha
S( 1) --> V( 11) amplitude = 0.1697 alpha
S( 2) --> V( 1) amplitude = 0.5906 alpha
S( 2) --> V( 8) amplitude = 0.2973 alpha
S( 2) --> V( 12) amplitude = 0.1697 alpha
Excited state 9: excitation energy (eV) = 5.7051
Total energy for state 9: -153.50555304 au
<S**2> : 1.0239
S( 1) --> V( 1) amplitude = 0.5950 alpha
S( 1) --> V( 8) amplitude = 0.3303 alpha
S( 2) --> S( 2) amplitude = -0.5950 alpha
S( 2) --> V( 7) amplitude = -0.3303 alpha
Excited state 10: excitation energy (eV) = 5.8028
Total energy for state 10: -153.50196327 au
<S**2> : 1.0210
S( 1) --> V( 1) amplitude = 0.6112 alpha
S( 1) --> V( 8) amplitude = 0.3023 alpha
S( 2) --> S( 2) amplitude = 0.6112 alpha
S( 2) --> V( 7) amplitude = 0.3023 alpha
Excited state 11: excitation energy (eV) = 6.2148
Total energy for state 11: -153.48682183 au
<S**2> : 1.0280
S( 2) --> V( 2) amplitude = 0.4315 alpha
S( 2) --> V( 9) amplitude = 0.7382 alpha
S( 2) --> V( 13) amplitude = -0.2634 alpha
S( 2) --> V( 20) amplitude = -0.3190 alpha
S( 2) --> V( 28) amplitude = -0.1860 alpha
Excited state 12: excitation energy (eV) = 6.2148
Total energy for state 12: -153.48682183 au
<S**2> : 1.0280
S( 1) --> V( 2) amplitude = 0.4315 alpha
S( 1) --> V( 9) amplitude = -0.7382 alpha
S( 1) --> V( 13) amplitude = -0.2634 alpha
S( 1) --> V( 20) amplitude = 0.3190 alpha
S( 1) --> V( 28) amplitude = 0.1860 alpha
input D4h
2021-03-15 14:30:41 +01:00
---------------------------------------------------
SETman timing summary (seconds)
D4h outputs
2021-03-22 07:08:03 +01:00
CPU time 8118.91s
System time 0.00s
Wall time 8159.64s
input D4h
2021-03-15 14:30:41 +01:00
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
D4h outputs
2021-03-22 07:08:03 +01:00
-11.249 -11.248 -11.248 -11.247 -1.191 -0.897 -0.897 -0.717
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g
-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
input D4h
2021-03-15 14:30:41 +01:00
-- Virtual --
D4h outputs
2021-03-22 07:08:03 +01:00
0.027 0.032 0.032 0.044 0.078 0.085 0.094 0.094
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 2 Eg 2 Eg
0.097 0.097 0.099 0.109 0.118 0.119 0.119 0.121
5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g
0.141 0.170 0.197 0.197 0.228 0.230 0.230 0.230
1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 3 A2u 8 Eu 8 Eu
0.244 0.245 0.262 0.262 0.274 0.274 0.275 0.279
3 B2g 5 B1g 6 B1g 8 A1g 3 Eg 3 Eg 1 B1u 9 Eu
0.279 0.301 0.301 0.320 0.325 0.333 0.356 0.356
9 Eu 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 10 Eu 10 Eu
0.358 0.368 0.385 0.393 0.394 0.394 0.410 0.410
4 A2u 4 B2g 10 A1g 4 B2u 11 Eu 11 Eu 12 Eu 12 Eu
0.411 0.417 0.417 0.431 0.431 0.439 0.471 0.478
1 A1u 5 Eg 5 Eg 13 Eu 13 Eu 7 B1g 8 B1g 3 A2g
0.488 0.490 0.493 0.493 0.506 0.532 0.546 0.576
5 A2u 9 B1g 14 Eu 14 Eu 4 A2g 11 A1g 5 B2g 15 Eu
0.576 0.586 0.594 0.594 0.654 0.666 0.667 0.680
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u 2 B1u 7 Eg
0.680 0.691 0.693 0.700 0.700 0.739 0.741 0.745
7 Eg 13 A1g 10 B1g 16 Eu 16 Eu 5 A2g 14 A1g 17 Eu
0.745 0.751 0.751 0.775 0.797 0.805 0.805 0.809
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 15 A1g
0.818 0.841 0.843 0.843 0.852 0.854 0.865 0.888
7 A2u 3 B1u 19 Eu 19 Eu 7 B2g 6 B2u 12 B1g 2 A1u
0.941 0.941 0.949 0.949 0.968 0.968 0.985 0.985
20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 10 Eg 10 Eg
0.991 1.015 1.025 1.031 1.069 1.069 1.119 1.120
8 A2u 6 A2g 16 A1g 13 B1g 22 Eu 22 Eu 3 A1u 14 B1g
1.129 1.136 1.147 1.152 1.166 1.166 1.191 1.191
17 A1g 8 B2g 7 B2u 7 A2g 23 Eu 23 Eu 11 Eg 11 Eg
1.209 1.209 1.236 1.258 1.261 1.263 1.267 1.299
24 Eu 24 Eu 4 B1u 15 B1g 18 A1g 8 B2u 9 A2u 25 Eu
1.299 1.318 1.319 1.319 1.356 1.364 1.366 1.402
25 Eu 10 A2u 12 Eg 12 Eg 8 A2g 9 B2g 19 A1g 13 Eg
1.402 1.413 1.440 1.499 1.499 1.525 1.525 1.538
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.538 1.606 1.616 1.638 1.638 1.652 1.654 1.657
14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 4 A1u 11 A2u 20 A1g
1.667 1.727 1.727 1.756 1.780 1.800 1.824 1.838
10 B2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g 5 B1u 30 Eu
1.838 1.851 1.852 1.861 1.882 1.882 1.885 1.885
30 Eu 10 A2g 19 B1g 12 A2u 31 Eu 31 Eu 15 Eg 15 Eg
1.950 1.985 2.015 2.015 2.031 2.036 2.036 2.050
11 B2g 22 A1g 32 Eu 32 Eu 23 A1g 16 Eg 16 Eg 17 Eg
2.050 2.075 2.089 2.099 2.112 2.114 2.121 2.123
17 Eg 12 B2g 13 A2u 11 B2u 20 B1g 11 A2g 5 A1u 6 B1u
2.133 2.133 2.133 2.160 2.173 2.229 2.229 2.235
24 A1g 33 Eu 33 Eu 21 B1g 25 A1g 18 Eg 18 Eg 12 B2u
2.236 2.248 2.312 2.312 2.322 2.323 2.323 2.338
14 A2u 13 B2g 34 Eu 34 Eu 14 B2g 19 Eg 19 Eg 35 Eu
2.338 2.372 2.372 2.382 2.421 2.431 2.446 2.446
35 Eu 36 Eu 36 Eu 7 B1u 22 B1g 15 A2u 37 Eu 37 Eu
2.452 2.455 2.455 2.460 2.473 2.473 2.515 2.542
26 A1g 20 Eg 20 Eg 16 A2u 21 Eg 21 Eg 13 B2u 12 A2g
2.564 2.564 2.570 2.570 2.627 2.666 2.668 2.668
38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 23 B1g 39 Eu 39 Eu
2.679 2.697 2.731 2.731 2.748 2.766 2.797 2.797
27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 23 Eg 23 Eg
2.798 2.820 2.865 2.872 2.888 2.888 2.904 2.904
15 B2u 15 B2g 7 A1u 24 B1g 41 Eu 41 Eu 16 B2g 17 A2u
2.913 2.922 3.071 3.089 3.110 3.110 3.110 3.139
28 A1g 14 A2g 15 A2g 29 A1g 42 Eu 42 Eu 25 B1g 16 B2u
3.142 3.142 3.148 3.217 3.230 3.256 3.256 3.268
43 Eu 43 Eu 17 B2g 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.317 3.317 3.499 3.499 3.499 3.499 3.504 3.533
44 Eu 44 Eu 45 Eu 45 Eu 25 Eg 25 Eg 9 B1u 31 A1g
3.572 3.654 3.658 3.685 3.685 3.713 3.713 3.762
27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg 26 Eg 47 Eu
3.762 3.801 3.801 3.805 3.806 3.820 3.914 3.938
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u
3.996 3.996 4.009 4.031 4.041 4.041 4.066 4.101
48 Eu 48 Eu 19 B2g 32 A1g 49 Eu 49 Eu 29 B1g 50 Eu
4.101 4.159 4.185 4.250 4.272 4.272 4.297 4.297
50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.360 4.395 4.419 4.452 4.452 4.493 4.508 4.559
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g
4.632 4.632 4.669 4.698 4.731 4.738 4.738 4.894
30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu 52 Eu 20 B2g
4.902 4.902 5.014 5.088 5.091 5.091 5.205 5.263
53 Eu 53 Eu 20 B2u 32 B1g 54 Eu 54 Eu 19 A2g 33 B1g
5.360 5.360 5.476 5.565 5.665 5.677 5.763 5.776
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.897 5.930 5.955 6.067 6.067 6.093 6.093 6.134
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
6.134 6.199 6.261 6.314 6.365 6.397 6.397 6.413
32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 21 B2u
6.414 6.422 6.422 6.449 6.449 6.508 6.536 6.536
24 A2u 33 Eg 33 Eg 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.559 6.576 6.665 6.665 6.674 6.677 6.678 6.712
35 B1g 13 B1u 59 Eu 59 Eu 22 B2u 24 B2g 21 A2g 25 A2u
6.729 6.729 6.730 6.771 6.771 6.779 6.779 6.832
35 Eg 35 Eg 39 A1g 60 Eu 60 Eu 36 Eg 36 Eg 23 B2u
6.875 6.925 6.935 6.935 6.989 6.989 6.995 7.036
36 B1g 14 B1u 61 Eu 61 Eu 37 Eg 37 Eg 40 A1g 22 A2g
7.054 7.067 7.067 7.083 7.149 7.201 7.201 7.263
25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu 63 Eu 26 A2u
7.307 7.312 7.312 7.341 7.392 7.392 7.504 7.556
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.556 7.557 7.566 7.577 7.699 7.699 7.813 7.816
39 Eg 24 B2u 27 A2u 42 A1g 40 Eg 40 Eg 25 B2u 65 Eu
7.816 7.906 7.906 7.912 7.972 7.990 8.052 8.055
65 Eu 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g 43 A1g 26 B2g
8.140 8.160 8.160 8.247 8.270 8.309 8.309 8.345
26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 40 B1g
8.363 8.363 8.554 8.557 8.604 8.634 8.664 8.664
41 Eg 41 Eg 28 A2u 27 B2g 44 A1g 25 A2g 42 Eg 42 Eg
8.775 8.783 8.783 8.835 8.926 8.926 8.927 8.979
27 B2u 69 Eu 69 Eu 41 B1g 43 Eg 43 Eg 28 B2u 42 B1g
9.020 9.045 9.045 9.045 9.186 9.186 9.258 9.280
45 A1g 70 Eu 70 Eu 26 A2g 71 Eu 71 Eu 16 B1u 43 B1g
9.451 9.498 9.505 9.516 9.516 9.523 9.557 9.557
46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 15 A1u 72 Eu 72 Eu
9.661 9.663 9.663 9.754 9.820 9.820 10.010 10.031
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
10.133 10.164 10.177 10.229 10.250 10.250 10.304 10.512
29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu 28 A2g 75 Eu
10.512 10.644 10.644 10.807 10.807 10.819 10.898 11.048
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
11.252 11.335 11.335 11.571 11.706 11.811 11.811 12.658
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.855 13.448 13.448 14.314 26.098 26.268 26.293 26.293
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
input D4h
2021-03-15 14:30:41 +01:00
Beta MOs, Unrestricted
-- Occupied --
D4h outputs
2021-03-22 07:08:03 +01:00
-11.238 -11.237 -11.237 -11.236 -1.145 -0.844 -0.844 -0.695
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.690 -0.536 -0.507 -0.507 -0.385
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
input D4h
2021-03-15 14:30:41 +01:00
-- Virtual --
D4h outputs
2021-03-22 07:08:03 +01:00
0.028 0.032 0.032 0.044 0.068 0.068 0.082 0.085
4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g
0.098 0.098 0.099 0.114 0.120 0.120 0.120 0.121
5 Eu 5 Eu 5 A1g 1 B2u 6 Eu 6 Eu 4 B1g 2 Eg
0.121 0.123 0.141 0.200 0.200 0.233 0.234 0.234
2 Eg 6 A1g 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu
0.235 0.245 0.249 0.258 0.263 0.264 0.281 0.281
3 A2u 3 B2g 5 B1g 2 B2u 6 B1g 8 A1g 9 Eu 9 Eu
0.284 0.292 0.292 0.309 0.309 0.320 0.328 0.358
1 B1u 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 10 Eu
0.358 0.368 0.369 0.384 0.387 0.396 0.396 0.412
10 Eu 4 A2u 4 B2g 3 B2u 10 A1g 11 Eu 11 Eu 1 A1u
0.412 0.422 0.422 0.423 0.423 0.442 0.442 0.451
4 B2u 5 Eg 5 Eg 12 Eu 12 Eu 13 Eu 13 Eu 7 B1g
0.474 0.478 0.494 0.494 0.496 0.504 0.512 0.535
8 B1g 3 A2g 14 Eu 14 Eu 9 B1g 5 A2u 4 A2g 11 A1g
0.548 0.584 0.584 0.591 0.620 0.620 0.665 0.689
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 7 Eg
0.689 0.697 0.702 0.703 0.706 0.710 0.710 0.745
7 Eg 13 A1g 5 B2u 2 B1u 10 B1g 16 Eu 16 Eu 14 A1g
0.745 0.747 0.747 0.758 0.758 0.786 0.804 0.811
5 A2g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 15 A1g
0.815 0.815 0.835 0.846 0.846 0.849 0.854 0.860
18 Eu 18 Eu 7 A2u 19 Eu 19 Eu 3 B1u 7 B2g 6 B2u
0.876 0.891 0.944 0.944 0.964 0.964 0.970 0.970
12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.991 0.991 1.006 1.016 1.031 1.033 1.073 1.073
10 Eg 10 Eg 8 A2u 6 A2g 16 A1g 13 B1g 22 Eu 22 Eu
1.122 1.136 1.138 1.140 1.155 1.158 1.172 1.172
3 A1u 17 A1g 14 B1g 8 B2g 7 A2g 7 B2u 23 Eu 23 Eu
1.214 1.214 1.221 1.221 1.257 1.261 1.264 1.274
24 Eu 24 Eu 11 Eg 11 Eg 4 B1u 15 B1g 18 A1g 9 A2u
1.279 1.311 1.311 1.328 1.328 1.336 1.360 1.366
8 B2u 25 Eu 25 Eu 12 Eg 12 Eg 10 A2u 8 A2g 9 B2g
1.380 1.419 1.421 1.421 1.449 1.507 1.507 1.528
19 A1g 16 B1g 13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 27 Eu
1.528 1.548 1.548 1.616 1.621 1.641 1.641 1.660
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 28 Eu 28 Eu 20 A1g
1.666 1.672 1.678 1.730 1.730 1.756 1.781 1.805
4 A1u 10 B2u 11 A2u 29 Eu 29 Eu 9 A2g 18 B1g 21 A1g
1.836 1.842 1.842 1.853 1.855 1.871 1.888 1.888
5 B1u 30 Eu 30 Eu 10 A2g 19 B1g 12 A2u 15 Eg 15 Eg
1.889 1.889 1.962 1.991 2.017 2.017 2.036 2.042
31 Eu 31 Eu 11 B2g 22 A1g 32 Eu 32 Eu 23 A1g 16 Eg
2.042 2.061 2.061 2.079 2.093 2.111 2.114 2.115
16 Eg 17 Eg 17 Eg 12 B2g 13 A2u 11 B2u 20 B1g 11 A2g
2.127 2.135 2.137 2.137 2.143 2.165 2.179 2.238
5 A1u 6 B1u 33 Eu 33 Eu 24 A1g 21 B1g 25 A1g 12 B2u
2.243 2.243 2.250 2.254 2.320 2.320 2.329 2.344
18 Eg 18 Eg 13 B2g 14 A2u 34 Eu 34 Eu 14 B2g 35 Eu
2.344 2.348 2.348 2.376 2.376 2.400 2.426 2.446
35 Eu 19 Eg 19 Eg 36 Eu 36 Eu 7 B1u 22 B1g 15 A2u
2.455 2.455 2.461 2.472 2.476 2.476 2.487 2.487
37 Eu 37 Eu 26 A1g 16 A2u 20 Eg 20 Eg 21 Eg 21 Eg
2.540 2.547 2.572 2.572 2.579 2.579 2.642 2.674
13 B2u 12 A2g 38 Eu 38 Eu 22 Eg 22 Eg 14 B2u 39 Eu
2.674 2.681 2.697 2.705 2.743 2.743 2.754 2.778
39 Eu 23 B1g 27 A1g 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
2.807 2.807 2.807 2.827 2.879 2.881 2.899 2.899
15 B2u 23 Eg 23 Eg 15 B2g 24 B1g 7 A1u 41 Eu 41 Eu
2.909 2.915 2.921 2.925 3.073 3.093 3.115 3.115
16 B2g 17 A2u 28 A1g 14 A2g 15 A2g 29 A1g 42 Eu 42 Eu
3.116 3.147 3.149 3.149 3.151 3.222 3.243 3.261
25 B1g 16 B2u 43 Eu 43 Eu 17 B2g 30 A1g 18 A2u 24 Eg
3.261 3.273 3.324 3.324 3.505 3.505 3.509 3.509
24 Eg 26 B1g 44 Eu 44 Eu 45 Eu 45 Eu 25 Eg 25 Eg
3.518 3.540 3.584 3.660 3.662 3.689 3.689 3.728
9 B1u 31 A1g 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg
3.728 3.771 3.771 3.808 3.813 3.816 3.816 3.828
26 Eg 47 Eu 47 Eu 28 B1g 17 B2u 27 Eg 27 Eg 16 A2g
3.921 3.945 3.999 3.999 4.011 4.035 4.047 4.047
10 B1u 19 A2u 48 Eu 48 Eu 19 B2g 32 A1g 49 Eu 49 Eu
4.074 4.107 4.107 4.180 4.192 4.257 4.284 4.284
29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.304 4.304 4.366 4.405 4.423 4.456 4.456 4.502
29 Eg 29 Eg 33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u
4.520 4.568 4.640 4.640 4.680 4.704 4.736 4.740
10 A1u 34 A1g 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu
4.740 4.895 4.905 4.905 5.020 5.101 5.101 5.102
52 Eu 20 B2g 53 Eu 53 Eu 20 B2u 54 Eu 54 Eu 32 B1g
5.206 5.267 5.364 5.364 5.481 5.568 5.674 5.690
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.771 5.788 5.904 5.941 5.970 6.080 6.080 6.105
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
6.105 6.146 6.146 6.208 6.277 6.325 6.377 6.403
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu
6.403 6.428 6.436 6.436 6.437 6.460 6.460 6.512
57 Eu 21 B2u 33 Eg 33 Eg 24 A2u 58 Eu 58 Eu 23 B2g
6.559 6.559 6.569 6.588 6.679 6.679 6.686 6.687
34 Eg 34 Eg 35 B1g 13 B1u 59 Eu 59 Eu 21 A2g 24 B2g
6.698 6.720 6.736 6.736 6.739 6.779 6.779 6.791
22 B2u 25 A2u 35 Eg 35 Eg 39 A1g 60 Eu 60 Eu 36 Eg
6.791 6.836 6.887 6.942 6.942 6.942 6.995 6.995
36 Eg 23 B2u 36 B1g 61 Eu 61 Eu 14 B1u 37 Eg 37 Eg
7.006 7.039 7.059 7.075 7.075 7.087 7.159 7.211
40 A1g 22 A2g 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu
7.211 7.273 7.319 7.324 7.324 7.349 7.402 7.402
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.516 7.571 7.571 7.572 7.581 7.583 7.714 7.714
38 B1g 39 Eg 39 Eg 24 B2u 42 A1g 27 A2u 40 Eg 40 Eg
7.820 7.820 7.822 7.910 7.910 7.924 7.980 7.996
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 24 A2g 39 B1g
8.055 8.056 8.150 8.162 8.162 8.258 8.277 8.311
43 A1g 26 B2g 26 B2u 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu
8.311 8.351 8.373 8.373 8.556 8.558 8.604 8.635
68 Eu 40 B1g 41 Eg 41 Eg 28 A2u 27 B2g 44 A1g 25 A2g
8.665 8.665 8.777 8.784 8.784 8.839 8.936 8.936
42 Eg 42 Eg 27 B2u 69 Eu 69 Eu 41 B1g 43 Eg 43 Eg
8.941 8.985 9.024 9.046 9.047 9.047 9.186 9.186
28 B2u 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
9.258 9.281 9.452 9.500 9.506 9.516 9.516 9.526
16 B1u 43 B1g 46 A1g 28 B2g 27 A2g 44 Eg 44 Eg 15 A1u
9.559 9.559 9.662 9.665 9.665 9.760 9.820 9.820
72 Eu 72 Eu 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
10.010 10.033 10.133 10.166 10.182 10.229 10.252 10.252
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu
10.306 10.513 10.513 10.649 10.649 10.807 10.807 10.821
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.898 11.049 11.252 11.336 11.336 11.576 11.708 11.812
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.812 12.659 12.856 13.449 13.449 14.315 26.104 26.275
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
26.299 26.299
80 Eu 80 Eu
input D4h
2021-03-15 14:30:41 +01:00
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
D4h outputs
2021-03-22 07:08:03 +01:00
1 C -0.643794 0.537460
2 C -0.643794 0.537460
3 C -0.643794 0.537460
4 C -0.643794 0.537460
5 H 0.643794 -0.037460
6 H 0.643794 -0.037460
7 H 0.643794 -0.037460
8 H 0.643794 -0.037460
input D4h
2021-03-15 14:30:41 +01:00
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
D4h outputs
2021-03-22 07:08:03 +01:00
0.0000
input D4h
2021-03-15 14:30:41 +01:00
Dipole Moment (Debye)
D4h outputs
2021-03-22 07:08:03 +01:00
X -0.0000 Y 0.0000 Z 0.0000
input D4h
2021-03-15 14:30:41 +01:00
Tot 0.0000
Quadrupole Moments (Debye-Ang)
D4h outputs
2021-03-22 07:08:03 +01:00
XX -21.7051 XY 0.0000 YY -21.7051
XZ -0.0000 YZ 0.0000 ZZ -27.6980
input D4h
2021-03-15 14:30:41 +01:00
Octopole Moments (Debye-Ang^2)
D4h outputs
2021-03-22 07:08:03 +01:00
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
input D4h
2021-03-15 14:30:41 +01:00
Hexadecapole Moments (Debye-Ang^3)
D4h outputs
2021-03-22 07:08:03 +01:00
XXXX -108.3780 XXXY 0.0000 XXYY -45.3941
XYYY 0.0000 YYYY -108.3780 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.8469 XYZZ -0.0000 YYZZ -30.8469
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.7686
input D4h
2021-03-15 14:30:41 +01:00
-----------------------------------------------------------------
Archival summary:
D4h outputs
2021-03-22 07:08:03 +01:00
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1914:46:572021FriMar1914:46:572021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.715212\\@
input D4h
2021-03-15 14:30:41 +01:00
D4h outputs
2021-03-22 07:08:03 +01:00
Total job time: 9028.75s(wall), 8984.01s(cpu)
Fri Mar 19 14:46:57 2021
input D4h
2021-03-15 14:30:41 +01:00
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Reference in New Issue Copy Permalink