sfBSE/output/H2/SF-TDDFT/b3lyp/h2_3,50.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_3,50.inp
qchem h2_3,50.inp_29298.0 /mnt/beegfs/tmpdir/qchem29298/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,50.inp_29298.0 /mnt/beegfs/tmpdir/qchem29298/
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 Thu Dec 17 15:33:27 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem29298//
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 3.50
$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 = 16
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.7500000000
2 H 0.0000000000 0.0000000000 1.7500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.15119349 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) 3.500000
A cutoff of 1.0D-12 yielded 192 shell pairs
There are 2247 function pairs
Smallest overlap matrix eigenvalue = 1.79E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000007 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 0.0791389407 6.89e-04
2 -0.9878356597 2.46e-03
3 -0.9869628497 2.54e-03
4 -1.0037126621 4.01e-04
5 -1.0043579354 2.50e-05
6 -1.0043605780 1.65e-07
7 -1.0043605781 6.04e-08
8 -1.0043605781 9.85e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.95s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0043605781
Total energy in the final basis set = -1.0043605781
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 16 0.018410 0.001942
2 0 16 0.000713 0.000181
3 13 3 0.000011 0.000004
4 16 0 0.000002 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 7.2898
Total energy for state 1: -0.73646384 au
<S**2> : 0.1228
S( 1) --> S( 2) amplitude = -0.4742 alpha
S( 2) --> S( 1) amplitude = 0.8739 alpha
Excited state 2: excitation energy (eV) = 7.4084
Total energy for state 2: -0.73210627 au
<S**2> : 1.8481
S( 1) --> S( 1) amplitude = 0.8023 alpha
S( 2) --> S( 2) amplitude = -0.5863 alpha
Excited state 3: excitation energy (eV) = 9.2263
Total energy for state 3: -0.66529926 au
<S**2> : 0.2352
S( 1) --> S( 1) amplitude = 0.5931 alpha
S( 2) --> S( 2) amplitude = 0.8040 alpha
Excited state 4: excitation energy (eV) = 9.3545
Total energy for state 4: -0.66058969 au
<S**2> : 0.1778
S( 1) --> S( 2) amplitude = 0.8745 alpha
S( 2) --> S( 1) amplitude = 0.4814 alpha
Excited state 5: excitation energy (eV) = 15.9736
Total energy for state 5: -0.41734119 au
<S**2> : 0.8872
S( 1) --> V( 2) amplitude = -0.5120 alpha
S( 2) --> V( 1) amplitude = 0.8490 alpha
Excited state 6: excitation energy (eV) = 16.0579
Total energy for state 6: -0.41424253 au
<S**2> : 1.0955
S( 1) --> V( 1) amplitude = 0.7428 alpha
S( 2) --> V( 2) amplitude = -0.6566 alpha
Excited state 7: excitation energy (eV) = 17.4876
Total energy for state 7: -0.36170328 au
<S**2> : 0.8316
S( 1) --> V( 1) amplitude = 0.6611 alpha
S( 2) --> V( 2) amplitude = 0.7449 alpha
Excited state 8: excitation energy (eV) = 17.5704
Total energy for state 8: -0.35866084 au
<S**2> : 0.8419
S( 1) --> V( 2) amplitude = 0.8496 alpha
S( 2) --> V( 1) amplitude = 0.5169 alpha
Excited state 9: excitation energy (eV) = 20.6633
Total energy for state 9: -0.24499839 au
<S**2> : 0.9954
S( 1) --> V( 8) amplitude = -0.1873 alpha
S( 2) --> V( 3) amplitude = 0.9767 alpha
Excited state 10: excitation energy (eV) = 20.9108
Total energy for state 10: -0.23590351 au
<S**2> : 0.9961
S( 1) --> V( 3) amplitude = 0.9710 alpha
S( 2) --> V( 8) amplitude = -0.2200 alpha
Excited state 11: excitation energy (eV) = 21.1048
Total energy for state 11: -0.22877395 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5681 alpha
S( 2) --> V( 4) amplitude = 0.8228 alpha
Excited state 12: excitation energy (eV) = 21.1048
Total energy for state 12: -0.22877395 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5681 alpha
S( 2) --> V( 5) amplitude = 0.8228 alpha
Excited state 13: excitation energy (eV) = 21.1589
Total energy for state 13: -0.22678611 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7135 alpha
S( 2) --> V( 6) amplitude = 0.7004 alpha
Excited state 14: excitation energy (eV) = 21.1589
Total energy for state 14: -0.22678611 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7135 alpha
S( 2) --> V( 7) amplitude = 0.7004 alpha
Excited state 15: excitation energy (eV) = 22.7300
Total energy for state 15: -0.16904693 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.7005 alpha
S( 2) --> V( 6) amplitude = 0.7136 alpha
Excited state 16: excitation energy (eV) = 22.7300
Total energy for state 16: -0.16904693 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.7005 alpha
S( 2) --> V( 7) amplitude = 0.7136 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.65s
System time 0.00s
Wall time 3.72s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3270 -0.3169
-- Virtual --
0.1475 0.1831 0.3196 0.3458 0.3458 0.3557 0.3557 0.4193
0.9631 0.9672 1.5618 1.6141 1.6141 1.6317 1.6317 1.7182
1.8456 1.8456 1.8459 1.8459 1.8460 1.8460 1.8463 1.8463
1.8469 1.8591 2.7709 2.7946 4.1012 4.1499 4.1499 4.1682
4.1682 4.2647 5.7446 5.7447 5.7451 5.7451 5.7451 5.7451
5.7452 5.7452 5.7452 5.7452 5.7453 5.7453 5.7453 5.7453
7.7385 7.7385 7.7389 7.7389 7.7389 7.7389 7.7389 7.7390
7.7390 7.7417 9.1360 9.1502 9.2769 9.3007 9.3007 9.3099
9.3099 9.3585 21.9170 22.1760
--------------------------------------------------------------
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 -2.8036 XY 0.0000 YY -2.8036
XZ -0.0000 YZ -0.0000 ZZ -2.8332
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 -3.7413 XXXY 0.0000 XXYY -1.2471
XYYY 0.0000 YYYY -3.7413 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -9.8500 XYZZ 0.0000 YYZZ -9.8500
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -55.4937
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:33:352020ThuDec1715:33:352020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.5\\\@
Total job time: 7.49s(wall), 1.71s(cpu)
Thu Dec 17 15:33:35 2020
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