sfBSE/output/H2/SF-CIS/h2_sf_cis_2.15.log

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2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.15.inp
qchem h2_2.15.inp_47334.0 /mnt/beegfs/tmpdir/qchem47334/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.15.inp_47334.0 /mnt/beegfs/tmpdir/qchem47334/
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/
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Q-Chem begins on Fri Jan 22 16:43:48 2021
2021-01-21 18:12:22 +01:00
Host:
0
2021-01-22 16:55:53 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem47334//
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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-CIS
$end
$molecule
0 3
H 0 0 0
H 0 0 2.15
$end
$rem
JOBTYPE = sp
METHOD = HF
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 -1.0750000000
2 H 0.0000000000 0.0000000000 1.0750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.24612894 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) 2.150000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.62E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000025 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
-----------------------------------------------------------------------
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
---------------------------------------
1 0.1812162420 8.42e-04
2 25.1941643485 2.03e-01
3 25.1336636346 2.03e-01
4 25.1371261491 2.03e-01
5 25.1274542916 2.03e-01
6 25.1275760656 2.03e-01
7 25.1310816430 2.03e-01
8 25.1296480477 2.03e-01
9 25.1187944400 2.03e-01
10 25.1190358900 2.03e-01
11 25.1280147033 2.03e-01
12 25.1140152439 2.03e-01
13 25.1253414439 2.03e-01
14 25.1247187384 2.03e-01
15 25.1269908174 2.03e-01
16 25.1272208422 2.03e-01
17 -0.9728189411 2.74e-03
18 -0.9923136961 4.25e-04
19 -0.9930067614 4.21e-05
20 -0.9930170864 4.75e-06
21 -0.9930172398 1.10e-06
22 -0.9930172482 1.11e-07
23 -0.9930172483 2.84e-08
24 -0.9930172483 2.32e-09
25 -0.9930172483 2.20e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.23s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9930172483
Total energy in the final basis set = -0.9930172483
Spin-flip UCIS 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 0.106998 0.008423
2 0 20 0.008566 0.001276
3 0 20 0.000372 0.000042
4 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.4851
Total energy for state 1: -1.01084468 au
<S**2> : 0.0017
S( 1) --> S( 2) amplitude = -0.4396 alpha
S( 1) --> V( 2) amplitude = -0.2774 alpha
S( 2) --> S( 1) amplitude = 0.7875 alpha
S( 2) --> V( 1) amplitude = -0.3015 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99301725 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6437 alpha
S( 1) --> V( 1) amplitude = -0.2718 alpha
S( 2) --> S( 2) amplitude = -0.6093 alpha
S( 2) --> V( 2) amplitude = -0.3494 alpha
Excited state 3: excitation energy (eV) = 8.8296
Total energy for state 3: -0.66853678 au
<S**2> : 0.1693
S( 1) --> S( 1) amplitude = 0.6814 alpha
S( 1) --> V( 5) amplitude = -0.1687 alpha
S( 2) --> S( 2) amplitude = 0.6963 alpha
Excited state 4: excitation energy (eV) = 9.4353
Total energy for state 4: -0.64627671 au
<S**2> : 0.2236
S( 1) --> S( 2) amplitude = 0.7208 alpha
S( 1) --> V( 2) amplitude = 0.2689 alpha
S( 2) --> S( 1) amplitude = 0.5815 alpha
S( 2) --> V( 5) amplitude = -0.2103 alpha
Excited state 5: excitation energy (eV) = 12.4705
Total energy for state 5: -0.53473411 au
<S**2> : 0.9529
S( 1) --> S( 2) amplitude = -0.4152 alpha
S( 1) --> V( 2) amplitude = 0.3398 alpha
S( 2) --> S( 1) amplitude = 0.1996 alpha
S( 2) --> V( 1) amplitude = 0.7959 alpha
Excited state 6: excitation energy (eV) = 12.6948
Total energy for state 6: -0.52649361 au
<S**2> : 0.9860
S( 1) --> S( 1) amplitude = 0.3237 alpha
S( 1) --> V( 1) amplitude = 0.5189 alpha
S( 2) --> S( 2) amplitude = -0.3223 alpha
S( 2) --> V( 2) amplitude = 0.7019 alpha
Excited state 7: excitation energy (eV) = 15.2968
Total energy for state 7: -0.43087141 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.3864 alpha
S( 2) --> V( 4) amplitude = 0.9190 alpha
Excited state 8: excitation energy (eV) = 15.2968
Total energy for state 8: -0.43087141 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.3864 alpha
S( 2) --> V( 3) amplitude = 0.9190 alpha
Excited state 9: excitation energy (eV) = 16.3443
Total energy for state 9: -0.39237641 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7717 alpha
S( 2) --> V( 7) amplitude = 0.6301 alpha
Excited state 10: excitation energy (eV) = 16.3443
Total energy for state 10: -0.39237641 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7717 alpha
S( 2) --> V( 6) amplitude = 0.6301 alpha
Excited state 11: excitation energy (eV) = 16.9287
Total energy for state 11: -0.37090012 au
<S**2> : 0.9590
S( 1) --> S( 2) amplitude = 0.2985 alpha
S( 1) --> V( 2) amplitude = -0.1751 alpha
S( 1) --> V( 8) amplitude = -0.1995 alpha
S( 2) --> V( 5) amplitude = 0.9085 alpha
Excited state 12: excitation energy (eV) = 17.4929
Total energy for state 12: -0.35016376 au
<S**2> : 0.9664
S( 1) --> V( 1) amplitude = 0.7284 alpha
S( 1) --> V( 5) amplitude = 0.3582 alpha
S( 2) --> S( 2) amplitude = 0.1562 alpha
S( 2) --> V( 2) amplitude = -0.5377 alpha
Excited state 13: excitation energy (eV) = 18.2471
Total energy for state 13: -0.32244993 au
<S**2> : 0.8796
S( 1) --> S( 2) amplitude = -0.1569 alpha
S( 1) --> V( 2) amplitude = 0.8167 alpha
S( 2) --> V( 1) amplitude = -0.4896 alpha
S( 2) --> V( 5) amplitude = 0.2180 alpha
Excited state 14: excitation energy (eV) = 19.0424
Total energy for state 14: -0.29322075 au
<S**2> : 0.8944
S( 1) --> V( 1) amplitude = -0.3146 alpha
S( 1) --> V( 5) amplitude = 0.8453 alpha
S( 2) --> V( 2) amplitude = 0.2398 alpha
S( 2) --> V( 8) amplitude = -0.3255 alpha
Excited state 15: excitation energy (eV) = 22.4949
Total energy for state 15: -0.16634315 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6335 alpha
S( 2) --> V( 7) amplitude = 0.7726 alpha
Excited state 16: excitation energy (eV) = 22.4949
Total energy for state 16: -0.16634315 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.6335 alpha
S( 2) --> V( 6) amplitude = 0.7726 alpha
Excited state 17: excitation energy (eV) = 23.7434
Total energy for state 17: -0.12046436 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9184 alpha
S( 2) --> V( 4) amplitude = -0.3907 alpha
Excited state 18: excitation energy (eV) = 23.7434
Total energy for state 18: -0.12046436 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9184 alpha
S( 2) --> V( 3) amplitude = -0.3907 alpha
Excited state 19: excitation energy (eV) = 27.1278
Total energy for state 19: 0.00391168 au
<S**2> : 0.9967
S( 1) --> V( 5) amplitude = 0.3256 alpha
S( 2) --> V( 8) amplitude = 0.9229 alpha
Excited state 20: excitation energy (eV) = 29.2550
Total energy for state 20: 0.08208443 au
<S**2> : 0.9965
S( 1) --> V( 8) amplitude = 0.9385 alpha
S( 2) --> V( 5) amplitude = 0.2098 alpha
S( 2) --> V( 9) amplitude = 0.2131 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.02s
System time 0.00s
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Wall time 1.47s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5466 -0.4557
-- Virtual --
0.2421 0.2585 0.4206 0.4206 0.4383 0.5477 0.5477 0.7859
1.1013 1.1756 1.7420 1.7980 1.7980 1.8469 1.8469 1.9407
1.9679 1.9679 2.0511 2.0511 2.0583 2.0848 2.0848 2.2483
2.2483 2.7535 3.0711 3.0930 4.3062 4.4095 4.4095 4.4779
4.4779 4.7547 6.0296 6.0369 6.0369 6.0527 6.0527 6.0563
6.0563 6.0567 6.0567 6.0590 6.0590 6.0853 6.0853 6.1759
8.0487 8.0487 8.0490 8.1123 8.1123 8.1352 8.1352 8.2423
8.2423 8.6596 9.6052 9.6706 9.6865 9.6865 9.6916 9.7312
9.7312 9.9281 22.1959 23.0124
--------------------------------------------------------------
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 -2.6169 XY -0.0000 YY -2.6169
XZ -0.0000 YZ -0.0000 ZZ -3.0735
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 -3.1759 XXXY -0.0000 XXYY -1.0586
XYYY -0.0000 YYYY -3.1759 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -4.3311 XYZZ -0.0000 YYZZ -4.3311
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -23.4672
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:522021FriJan2216:43:522021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.15\\HF=-0.993017248\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 4.23s(wall), 3.38s(cpu)
Fri Jan 22 16:43:52 2021
2021-01-21 18:12:22 +01:00
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* Thank you very much for using Q-Chem. Have a nice day. *
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