sfBSE/output/H2/SF-CIS/h2_sf_cis_2.90.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_2.90.inp
qchem h2_2.90.inp_48752.0 /mnt/beegfs/tmpdir/qchem48752/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.90.inp_48752.0 /mnt/beegfs/tmpdir/qchem48752/
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 16:44:51 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/qchem48752//
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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 2.90
$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 -1.4500000000
2 H 0.0000000000 0.0000000000 1.4500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.18247490 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) 2.900000
A cutoff of 1.0D-12 yielded 202 shell pairs
There are 2589 function pairs
Smallest overlap matrix eigenvalue = 1.76E-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
-----------------------------------------------------------------------
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 0.1230775307 7.85e-04
2 24.7909235280 2.03e-01
3 24.7303386634 2.04e-01
4 24.7344577973 2.04e-01
5 24.7239611826 2.04e-01
6 24.7233529450 2.04e-01
7 24.7271468519 2.04e-01
8 24.7224123641 2.04e-01
9 24.7139728132 2.04e-01
10 24.7523555293 2.04e-01
11 24.7590938819 2.04e-01
12 24.7659084859 2.03e-01
13 24.8257094029 2.03e-01
14 24.8566717303 2.03e-01
15 24.9017040006 2.03e-01
16 25.0026739932 2.03e-01
17 -0.9801502459 2.26e-03
18 -0.9980734818 4.72e-04
19 -0.9990509934 6.59e-05
20 -0.9990766500 1.00e-05
21 -0.9990775692 1.72e-07
22 -0.9990775694 2.90e-08
23 -0.9990775694 6.78e-09
24 -0.9990775694 5.36e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.05s wall 3.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9990775694
Total energy in the final basis set = -0.9990775694
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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 0.093667 0.008311
2 0 20 0.006464 0.000620
3 2 18 0.000274 0.000032
4 20 0 0.000004 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0552
Total energy for state 1: -1.00110539 au
<S**2> : 0.0002
S( 1) --> S( 2) amplitude = 0.5718 alpha
S( 1) --> V( 2) amplitude = -0.2910 alpha
S( 2) --> S( 1) amplitude = 0.6858 alpha
S( 2) --> V( 1) amplitude = 0.3204 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99907757 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6318 alpha
S( 1) --> V( 1) amplitude = 0.3038 alpha
S( 2) --> S( 2) amplitude = 0.6295 alpha
S( 2) --> V( 2) amplitude = -0.3116 alpha
Excited state 3: excitation energy (eV) = 9.8729
Total energy for state 3: -0.63625428 au
<S**2> : 0.2349
S( 1) --> S( 1) amplitude = 0.7365 alpha
S( 1) --> V( 3) amplitude = 0.1773 alpha
S( 2) --> S( 2) amplitude = -0.6387 alpha
Excited state 4: excitation energy (eV) = 9.9199
Total energy for state 4: -0.63452905 au
<S**2> : 0.2704
S( 1) --> S( 2) amplitude = -0.6458 alpha
S( 1) --> V( 2) amplitude = 0.1720 alpha
S( 2) --> S( 1) amplitude = 0.7037 alpha
S( 2) --> V( 1) amplitude = -0.1529 alpha
S( 2) --> V( 3) amplitude = 0.1747 alpha
Excited state 5: excitation energy (eV) = 12.9240
Total energy for state 5: -0.52412975 au
<S**2> : 0.9930
S( 1) --> S( 1) amplitude = 0.2222 alpha
S( 1) --> V( 1) amplitude = -0.5799 alpha
S( 2) --> S( 2) amplitude = 0.4000 alpha
S( 2) --> V( 2) amplitude = 0.6474 alpha
Excited state 6: excitation energy (eV) = 13.0217
Total energy for state 6: -0.52053840 au
<S**2> : 0.9553
S( 1) --> S( 2) amplitude = -0.4605 alpha
S( 1) --> V( 2) amplitude = -0.5409 alpha
S( 2) --> S( 1) amplitude = -0.1684 alpha
S( 2) --> V( 1) amplitude = 0.6535 alpha
Excited state 7: excitation energy (eV) = 15.9754
Total energy for state 7: -0.41199258 au
<S**2> : 0.9095
S( 1) --> S( 2) amplitude = 0.1884 alpha
S( 1) --> V( 2) amplitude = -0.1571 alpha
S( 1) --> V( 8) amplitude = -0.3593 alpha
S( 2) --> V( 1) amplitude = -0.1937 alpha
S( 2) --> V( 3) amplitude = 0.8735 alpha
Excited state 8: excitation energy (eV) = 16.1820
Total energy for state 8: -0.40439882 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6044 alpha
S( 2) --> V( 4) amplitude = 0.7920 alpha
Excited state 9: excitation energy (eV) = 16.1820
Total energy for state 9: -0.40439882 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6044 alpha
S( 2) --> V( 5) amplitude = 0.7920 alpha
Excited state 10: excitation energy (eV) = 16.3012
Total energy for state 10: -0.40001879 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7216 alpha
S( 2) --> V( 6) amplitude = 0.6868 alpha
Excited state 11: excitation energy (eV) = 16.3012
Total energy for state 11: -0.40001879 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7216 alpha
S( 2) --> V( 7) amplitude = -0.6868 alpha
Excited state 12: excitation energy (eV) = 16.4723
Total energy for state 12: -0.39373164 au
<S**2> : 0.9079
S( 1) --> V( 1) amplitude = -0.2267 alpha
S( 1) --> V( 3) amplitude = 0.8473 alpha
S( 2) --> S( 2) amplitude = 0.1779 alpha
S( 2) --> V( 8) amplitude = -0.4064 alpha
Excited state 13: excitation energy (eV) = 19.0268
Total energy for state 13: -0.29985508 au
<S**2> : 0.8849
S( 1) --> V( 1) amplitude = 0.7039 alpha
S( 1) --> V( 3) amplitude = 0.2612 alpha
S( 2) --> V( 2) amplitude = 0.6536 alpha
Excited state 14: excitation energy (eV) = 19.0553
Total energy for state 14: -0.29880903 au
<S**2> : 0.8856
S( 1) --> V( 2) amplitude = 0.7373 alpha
S( 2) --> V( 1) amplitude = 0.6235 alpha
S( 2) --> V( 3) amplitude = 0.2413 alpha
Excited state 15: excitation energy (eV) = 23.6621
Total energy for state 15: -0.12951062 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6901 alpha
S( 2) --> V( 6) amplitude = 0.7235 alpha
Excited state 16: excitation energy (eV) = 23.6621
Total energy for state 16: -0.12951062 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6901 alpha
S( 2) --> V( 7) amplitude = 0.7235 alpha
Excited state 17: excitation energy (eV) = 23.8063
Total energy for state 17: -0.12421188 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7936 alpha
S( 2) --> V( 4) amplitude = -0.6079 alpha
Excited state 18: excitation energy (eV) = 23.8063
Total energy for state 18: -0.12421188 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7936 alpha
S( 2) --> V( 5) amplitude = 0.6079 alpha
Excited state 19: excitation energy (eV) = 25.2589
Total energy for state 19: -0.07083140 au
<S**2> : 0.9922
S( 1) --> V( 3) amplitude = 0.4122 alpha
S( 2) --> V( 8) amplitude = 0.9025 alpha
Excited state 20: excitation energy (eV) = 25.8653
Total energy for state 20: -0.04854597 au
<S**2> : 0.9921
S( 1) --> V( 8) amplitude = 0.9235 alpha
S( 2) --> V( 3) amplitude = 0.3597 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.94s
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System time 0.00s
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Wall time 1.23s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5150 -0.4853
-- Virtual --
0.2400 0.2602 0.3952 0.4561 0.4561 0.5009 0.5009 0.6465
1.0873 1.1593 1.7859 1.7974 1.7974 1.8530 1.8530 1.8938
2.0644 2.0644 2.0681 2.0681 2.0688 2.0688 2.0696 2.0776
2.0776 2.2357 3.0301 3.0995 4.4101 4.4101 4.4566 4.4566
4.4639 4.5482 6.0556 6.0556 6.0556 6.0556 6.0556 6.0556
6.0557 6.0557 6.0557 6.0557 6.0557 6.0557 6.0576 6.0607
8.1114 8.1185 8.1185 8.1216 8.1216 8.1220 8.1220 8.1259
8.1259 8.1675 9.6223 9.6683 9.6916 9.6916 9.7129 9.7129
9.7282 9.7502 22.2930 22.6401
--------------------------------------------------------------
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 -2.6737 XY 0.0000 YY -2.6737
XZ 0.0000 YZ 0.0000 ZZ -2.7799
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 -3.3215 XXXY 0.0000 XXYY -1.1072
XYYY 0.0000 YYYY -3.3215 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -6.7904 XYZZ 0.0000 YYZZ -6.7904
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.6841
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:552021FriJan2216:44:552021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.9\\HF=-0.999077569\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 3.60s(wall), 3.10s(cpu)
Fri Jan 22 16:44:55 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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