PTEROSOR/sfBSE
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
a5bffd0b88
sfBSE/output/H2/SF-TDDFT/bhhlyp/h2_1.95.log

406 lines
17 KiB
Plaintext
Raw Normal View History

H2 outputs
2021-01-21 18:12:22 +01:00
rename output
2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_1.95.inp
qchem h2_1.95.inp_2239.0 /mnt/beegfs/tmpdir/qchem2239/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.95.inp_2239.0 /mnt/beegfs/tmpdir/qchem2239/
H2 outputs
2021-01-21 18:12:22 +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/
rename output
2021-01-22 16:55:53 +01:00
Q-Chem begins on Fri Jan 22 16:33:38 2021
H2 outputs
2021-01-21 18:12:22 +01:00
Host:
0
rename output
2021-01-22 16:55:53 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem2239//
H2 outputs
2021-01-21 18:12:22 +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: 4
NElect 2
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-TDDFT
$end
$molecule
0 3
H 0 0 0
H 0 0 1.95
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
BASIS = CC-PVQZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
rename output
2021-01-22 16:55:53 +01:00
CIS_N_ROOTS = 20
H2 outputs
2021-01-21 18:12:22 +01:00
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.9750000000
2 H 0.0000000000 0.0000000000 0.9750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.27137293 hartrees
There are 2 alpha and 0 beta electrons
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is cc-pVQZ
There are 20 shells and 70 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
H ( 1)
H ( 2) 1.950000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.46E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000020 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 0.090382 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
-----------------------------------------------------------------------
Exchange: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 0.1945573375 8.19e-04
2 -0.9510668295 8.36e-03
3 -0.9525758553 8.11e-03
4 -0.9747336320 3.67e-03
5 -0.9848767328 1.99e-04
6 -0.9849481695 3.61e-05
7 -0.9849500914 8.09e-07
8 -0.9849500927 2.84e-07
9 -0.9849500928 9.90e-09
10 -0.9849500928 2.96e-10 Convergence criterion met
---------------------------------------
rename output
2021-01-22 16:55:53 +01:00
SCF time: CPU 1.52s wall 1.00s
H2 outputs
2021-01-21 18:12:22 +01:00
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9849500928
Total energy in the final basis set = -0.9849500928
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
rename output
2021-01-22 16:55:53 +01:00
1 0 20 0.055014 0.004160
2 0 20 0.002263 0.000444
3 7 13 0.000044 0.000005
4 20 0 0.000003 0.000001 Roots Converged
H2 outputs
2021-01-21 18:12:22 +01:00
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 3.5467
Total energy for state 1: -0.85461132 au
<S**2> : 0.0430
S( 1) --> S( 2) amplitude = -0.2591 alpha
S( 2) --> S( 1) amplitude = 0.9393 alpha
S( 2) --> V( 1) amplitude = -0.1750 alpha
Excited state 2: excitation energy (eV) = 5.0450
Total energy for state 2: -0.79955076 au
<S**2> : 1.9652
S( 1) --> S( 1) amplitude = 0.7042 alpha
S( 1) --> V( 1) amplitude = -0.1645 alpha
S( 2) --> S( 2) amplitude = -0.6491 alpha
S( 2) --> V( 2) amplitude = -0.2280 alpha
Excited state 3: excitation energy (eV) = 8.7895
Total energy for state 3: -0.66194059 au
<S**2> : 0.1661
S( 1) --> S( 1) amplitude = 0.6750 alpha
S( 2) --> S( 2) amplitude = 0.7298 alpha
Excited state 4: excitation energy (eV) = 10.4624
Total energy for state 4: -0.60046329 au
<S**2> : 0.1705
S( 1) --> S( 2) amplitude = 0.9116 alpha
S( 1) --> V( 2) amplitude = 0.1967 alpha
S( 2) --> S( 1) amplitude = 0.3109 alpha
Excited state 5: excitation energy (eV) = 13.4093
Total energy for state 5: -0.49216554 au
<S**2> : 0.9454
S( 1) --> S( 2) amplitude = -0.2432 alpha
S( 1) --> V( 2) amplitude = 0.2257 alpha
S( 2) --> V( 1) amplitude = 0.9297 alpha
Excited state 6: excitation energy (eV) = 14.2567
Total energy for state 6: -0.46102441 au
<S**2> : 0.9948
S( 1) --> S( 1) amplitude = 0.2019 alpha
S( 1) --> V( 1) amplitude = 0.4575 alpha
S( 2) --> S( 2) amplitude = -0.1989 alpha
S( 2) --> V( 2) amplitude = 0.8377 alpha
Excited state 7: excitation energy (eV) = 17.1433
Total energy for state 7: -0.35494456 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.1839 alpha
S( 2) --> V( 4) amplitude = 0.9824 alpha
Excited state 8: excitation energy (eV) = 17.1433
Total energy for state 8: -0.35494456 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.1839 alpha
S( 2) --> V( 3) amplitude = 0.9824 alpha
Excited state 9: excitation energy (eV) = 17.1863
Total energy for state 9: -0.35336501 au
<S**2> : 0.9061
S( 1) --> V( 1) amplitude = 0.8661 alpha
S( 2) --> V( 2) amplitude = -0.4826 alpha
Excited state 10: excitation energy (eV) = 18.1270
Total energy for state 10: -0.31879377 au
<S**2> : 0.9060
S( 1) --> S( 2) amplitude = -0.1952 alpha
S( 1) --> V( 2) amplitude = 0.9058 alpha
S( 2) --> V( 1) amplitude = -0.2706 alpha
S( 2) --> V( 5) amplitude = -0.2506 alpha
Excited state 11: excitation energy (eV) = 19.3207
Total energy for state 11: -0.27492685 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8553 alpha
S( 2) --> V( 7) amplitude = -0.5165 alpha
Excited state 12: excitation energy (eV) = 19.3207
Total energy for state 12: -0.27492685 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8553 alpha
S( 2) --> V( 6) amplitude = 0.5165 alpha
Excited state 13: excitation energy (eV) = 19.4071
Total energy for state 13: -0.27175346 au
<S**2> : 0.9515
S( 1) --> V( 2) amplitude = 0.2514 alpha
S( 2) --> V( 5) amplitude = 0.9544 alpha
Excited state 14: excitation energy (eV) = 22.0615
Total energy for state 14: -0.17420304 au
<S**2> : 0.9778
S( 1) --> V( 5) amplitude = 0.9732 alpha
S( 2) --> V( 8) amplitude = -0.1942 alpha
Excited state 15: excitation energy (eV) = 22.4273
Total energy for state 15: -0.16076196 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.5172 alpha
S( 2) --> V( 7) amplitude = 0.8555 alpha
Excited state 16: excitation energy (eV) = 22.4273
Total energy for state 16: -0.16076196 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.5172 alpha
S( 2) --> V( 6) amplitude = 0.8555 alpha
rename output
2021-01-22 16:55:53 +01:00
Excited state 17: excitation energy (eV) = 24.7576
Total energy for state 17: -0.07512629 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9821 alpha
S( 2) --> V( 4) amplitude = 0.1848 alpha
Excited state 18: excitation energy (eV) = 24.7576
Total energy for state 18: -0.07512629 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9821 alpha
S( 2) --> V( 3) amplitude = -0.1848 alpha
Excited state 19: excitation energy (eV) = 28.6740
Total energy for state 19: 0.06880158 au
<S**2> : 1.0002
S( 1) --> V( 5) amplitude = 0.1912 alpha
S( 2) --> V( 8) amplitude = 0.9771 alpha
Excited state 20: excitation energy (eV) = 31.5069
Total energy for state 20: 0.17290853 au
<S**2> : 0.9999
S( 1) --> V( 8) amplitude = 0.9853 alpha
H2 outputs
2021-01-21 18:12:22 +01:00
---------------------------------------------------
SETman timing summary (seconds)
rename output
2021-01-22 16:55:53 +01:00
CPU time 1.06s
H2 outputs
2021-01-21 18:12:22 +01:00
System time 0.00s
rename output
2021-01-22 16:55:53 +01:00
Wall time 1.32s
H2 outputs
2021-01-21 18:12:22 +01:00
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4382 -0.3301
-- Virtual --
0.1922 0.2141 0.3389 0.3389 0.3904 0.4865 0.4865 0.7381
1.0173 1.0776 1.4905 1.6861 1.6861 1.7329 1.7329 1.7633
1.7633 1.8818 1.8964 1.8964 1.9665 1.9665 2.0410 2.2168
2.2168 2.8187 2.8632 2.9356 4.1925 4.2203 4.2203 4.3316
4.3316 4.5793 5.7875 5.7875 5.8289 5.8476 5.8477 5.8633
5.8633 5.8653 5.8653 5.8792 5.8792 5.9657 5.9657 6.2370
7.7889 7.7889 7.8626 7.8628 7.9111 7.9112 7.9327 8.0967
8.0967 8.6733 9.2993 9.3755 9.4353 9.4353 9.4932 9.4932
9.5799 9.6968 22.1505 22.8435
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H -0.000000 1.000000
2 H 0.000000 1.000000
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
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 -2.6624 XY 0.0000 YY -2.6624
XZ 0.0000 YZ -0.0000 ZZ -3.3480
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 -3.3501 XXXY 0.0000 XXYY -1.1167
XYYY 0.0000 YYYY -3.3501 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -4.0310 XYZZ 0.0000 YYZZ -4.0310
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -21.6634
-----------------------------------------------------------------
Archival summary:
rename output
2021-01-22 16:55:53 +01:00
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:412021FriJan2216:33:412021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.95\\\@
H2 outputs
2021-01-21 18:12:22 +01:00
rename output
2021-01-22 16:55:53 +01:00
Total job time: 3.15s(wall), 2.69s(cpu)
Fri Jan 22 16:33:41 2021
H2 outputs
2021-01-21 18:12:22 +01:00
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Reference in New Issue Copy Permalink