sfBSE/output/H2/SF-TDDFT/b3lyp/h2_3.05.log
2021-01-22 16:55:53 +01:00

397 lines
16 KiB
Plaintext

Running Job 1 of 1 h2_3.05.inp
qchem h2_3.05.inp_665.0 /mnt/beegfs/tmpdir/qchem665/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.05.inp_665.0 /mnt/beegfs/tmpdir/qchem665/
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/
Q-Chem begins on Fri Jan 22 16:16:55 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem665//
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 3.05
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = CC-PVQZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.5250000000
2 H 0.0000000000 0.0000000000 1.5250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.17350072 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) 3.050000
A cutoff of 1.0D-12 yielded 199 shell pairs
There are 2533 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000005 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 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 0.0995132369 7.11e-04
2 -0.9864512666 2.49e-03
3 -0.9856811947 2.56e-03
4 -1.0029598033 4.58e-04
5 -1.0038227642 2.65e-05
6 -1.0038258379 1.63e-07
7 -1.0038258380 7.50e-08
8 -1.0038258380 2.05e-09
9 -1.0038258380 3.23e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0038258380
Total energy in the final basis set = -1.0038258380
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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
---------------------------------------------------
1 0 20 0.018557 0.001914
2 0 20 0.000237 0.000022
3 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 7.1264
Total energy for state 1: -0.74193559 au
<S**2> : 0.1206
S( 1) --> S( 2) amplitude = -0.3680 alpha
S( 2) --> S( 1) amplitude = 0.9245 alpha
Excited state 2: excitation energy (eV) = 7.4303
Total energy for state 2: -0.73076689 au
<S**2> : 1.8359
S( 1) --> S( 1) amplitude = 0.8187 alpha
S( 2) --> S( 2) amplitude = -0.5635 alpha
Excited state 3: excitation energy (eV) = 9.1914
Total energy for state 3: -0.66604831 au
<S**2> : 0.2419
S( 1) --> S( 1) amplitude = 0.5699 alpha
S( 2) --> S( 2) amplitude = 0.8204 alpha
Excited state 4: excitation energy (eV) = 9.5143
Total energy for state 4: -0.65418141 au
<S**2> : 0.1692
S( 1) --> S( 2) amplitude = 0.9240 alpha
S( 2) --> S( 1) amplitude = 0.3752 alpha
Excited state 5: excitation energy (eV) = 16.1000
Total energy for state 5: -0.41216199 au
<S**2> : 0.8967
S( 1) --> V( 2) amplitude = -0.5301 alpha
S( 2) --> V( 1) amplitude = 0.8386 alpha
Excited state 6: excitation energy (eV) = 16.1391
Total energy for state 6: -0.41072635 au
<S**2> : 1.0932
S( 1) --> V( 1) amplitude = -0.5893 alpha
S( 2) --> V( 2) amplitude = 0.7985 alpha
Excited state 7: excitation energy (eV) = 17.6262
Total energy for state 7: -0.35607649 au
<S**2> : 0.8351
S( 1) --> V( 1) amplitude = 0.8019 alpha
S( 2) --> V( 2) amplitude = 0.5929 alpha
Excited state 8: excitation energy (eV) = 17.6624
Total energy for state 8: -0.35474453 au
<S**2> : 0.8374
S( 1) --> V( 2) amplitude = 0.8392 alpha
S( 2) --> V( 1) amplitude = 0.5337 alpha
Excited state 9: excitation energy (eV) = 19.4466
Total energy for state 9: -0.28917763 au
<S**2> : 0.9997
S( 2) --> V( 3) amplitude = 0.9900 alpha
Excited state 10: excitation energy (eV) = 19.9551
Total energy for state 10: -0.27048916 au
<S**2> : 1.0001
S( 1) --> V( 3) amplitude = 0.9905 alpha
Excited state 11: excitation energy (eV) = 20.8455
Total energy for state 11: -0.23776932 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.3791 alpha
S( 2) --> V( 4) amplitude = 0.9252 alpha
Excited state 12: excitation energy (eV) = 20.8455
Total energy for state 12: -0.23776932 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.3791 alpha
S( 2) --> V( 5) amplitude = 0.9252 alpha
Excited state 13: excitation energy (eV) = 21.1287
Total energy for state 13: -0.22736083 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7932 alpha
S( 2) --> V( 6) amplitude = -0.6088 alpha
Excited state 14: excitation energy (eV) = 21.1287
Total energy for state 14: -0.22736083 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7932 alpha
S( 2) --> V( 7) amplitude = -0.6088 alpha
Excited state 15: excitation energy (eV) = 22.6423
Total energy for state 15: -0.17173545 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6089 alpha
S( 2) --> V( 6) amplitude = 0.7932 alpha
Excited state 16: excitation energy (eV) = 22.6423
Total energy for state 16: -0.17173545 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6089 alpha
S( 2) --> V( 7) amplitude = 0.7932 alpha
Excited state 17: excitation energy (eV) = 22.9292
Total energy for state 17: -0.16119260 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9253 alpha
S( 2) --> V( 4) amplitude = 0.3792 alpha
Excited state 18: excitation energy (eV) = 22.9292
Total energy for state 18: -0.16119260 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9253 alpha
S( 2) --> V( 5) amplitude = 0.3792 alpha
Excited state 19: excitation energy (eV) = 25.5752
Total energy for state 19: -0.06395603 au
<S**2> : 0.9992
S( 2) --> V( 8) amplitude = 0.9927 alpha
Excited state 20: excitation energy (eV) = 26.1073
Total energy for state 20: -0.04439850 au
<S**2> : 0.9986
S( 1) --> V( 8) amplitude = 0.9947 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.74s
System time 0.00s
Wall time 0.93s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3317 -0.3118
-- Virtual --
0.1584 0.1810 0.2849 0.3361 0.3361 0.3659 0.3659 0.4836
0.9399 0.9819 1.5584 1.6006 1.6006 1.6461 1.6461 1.7177
1.8442 1.8442 1.8452 1.8454 1.8459 1.8462 1.8487 1.8495
1.8495 1.9548 2.7489 2.8209 4.1388 4.1388 4.1429 4.1812
4.1812 4.3010 5.7453 5.7453 5.7453 5.7453 5.7454 5.7454
5.7455 5.7455 5.7456 5.7456 5.7456 5.7456 5.7458 5.7469
7.7337 7.7377 7.7377 7.7386 7.7388 7.7391 7.7393 7.7408
7.7408 7.7611 9.1197 9.1685 9.2958 9.2958 9.3060 9.3162
9.3162 9.3693 21.8241 22.2931
--------------------------------------------------------------
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 -2.7958 XY -0.0000 YY -2.7958
XZ 0.0000 YZ 0.0000 ZZ -2.8885
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 -3.7198 XXXY -0.0000 XXYY -1.2399
XYYY -0.0000 YYYY -3.7198 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -7.7975 XYZZ -0.0000 YYZZ -7.7975
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -43.3554
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:572021FriJan2216:16:572021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.05\\\@
Total job time: 2.51s(wall), 2.11s(cpu)
Fri Jan 22 16:16:57 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************