sfBSE/output/H2/SF-CIS/h2_sf_cis_2,65.log
2021-01-21 18:12:22 +01:00

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Running Job 1 of 1 h2_2,65.inp
qchem h2_2,65.inp_38497.0 /mnt/beegfs/tmpdir/qchem38497/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,65.inp_38497.0 /mnt/beegfs/tmpdir/qchem38497/
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 3 11:48:40 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38497//
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 2.65
$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 -1.3250000000
2 H 0.0000000000 0.0000000000 1.3250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.19968951 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) 2.650000
A cutoff of 1.0D-12 yielded 205 shell pairs
There are 2634 function pairs
Smallest overlap matrix eigenvalue = 1.73E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000038 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 0.1388006021 8.00e-04
2 25.0193346427 2.04e-01
3 24.9582451259 2.04e-01
4 24.9626867528 2.04e-01
5 24.9509842003 2.04e-01
6 24.9505672998 2.04e-01
7 24.9545354439 2.04e-01
8 24.9522561208 2.04e-01
9 24.9448499495 2.04e-01
10 24.9720053471 2.04e-01
11 24.9789037865 2.04e-01
12 24.9821679027 2.04e-01
13 25.0732707883 2.04e-01
14 25.1035428228 2.04e-01
15 25.2401639517 2.04e-01
16 25.3557827059 2.03e-01
17 -0.9759504632 2.59e-03
18 -0.9975877029 3.43e-04
19 -0.9981817524 5.68e-05
20 -0.9982003192 7.58e-06
21 -0.9982007535 4.13e-07
22 -0.9982007544 4.10e-08
23 -0.9982007545 7.87e-09
24 -0.9982007545 1.38e-09
25 -0.9982007545 3.79e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.18s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9982007545
Total energy in the final basis set = -0.9982007545
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 0.097129 0.008352
2 0 20 0.006936 0.000758
3 2 18 0.000300 0.000038
4 20 0 0.000005 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.1165
Total energy for state 1: -1.00248028 au
<S**2> : 0.0004
S( 1) --> S( 2) amplitude = 0.5410 alpha
S( 1) --> V( 2) amplitude = -0.2905 alpha
S( 2) --> S( 1) amplitude = 0.7127 alpha
S( 2) --> V( 1) amplitude = 0.3089 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99820075 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6359 alpha
S( 1) --> V( 1) amplitude = 0.2886 alpha
S( 2) --> S( 2) amplitude = 0.6247 alpha
S( 2) --> V( 2) amplitude = -0.3215 alpha
Excited state 3: excitation energy (eV) = 9.5593
Total energy for state 3: -0.64690224 au
<S**2> : 0.2095
S( 1) --> S( 1) amplitude = 0.7204 alpha
S( 1) --> V( 3) amplitude = -0.1877 alpha
S( 2) --> S( 2) amplitude = -0.6582 alpha
Excited state 4: excitation energy (eV) = 9.6893
Total energy for state 4: -0.64212546 au
<S**2> : 0.2506
S( 1) --> S( 2) amplitude = -0.6715 alpha
S( 1) --> V( 2) amplitude = 0.1929 alpha
S( 2) --> S( 1) amplitude = 0.6727 alpha
S( 2) --> V( 3) amplitude = -0.2002 alpha
Excited state 5: excitation energy (eV) = 12.8519
Total energy for state 5: -0.52590090 au
<S**2> : 0.9997
S( 1) --> S( 1) amplitude = 0.2581 alpha
S( 1) --> V( 1) amplitude = -0.5743 alpha
S( 2) --> S( 2) amplitude = 0.3673 alpha
S( 2) --> V( 2) amplitude = 0.6616 alpha
Excited state 6: excitation energy (eV) = 12.9280
Total energy for state 6: -0.52310660 au
<S**2> : 0.9636
S( 1) --> S( 2) amplitude = -0.4384 alpha
S( 1) --> V( 2) amplitude = -0.5023 alpha
S( 2) --> S( 1) amplitude = -0.1868 alpha
S( 2) --> V( 1) amplitude = 0.6958 alpha
Excited state 7: excitation energy (eV) = 16.0255
Total energy for state 7: -0.40927373 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5468 alpha
S( 2) --> V( 5) amplitude = 0.8330 alpha
Excited state 8: excitation energy (eV) = 16.0255
Total energy for state 8: -0.40927373 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5468 alpha
S( 2) --> V( 4) amplitude = 0.8330 alpha
Excited state 9: excitation energy (eV) = 16.1859
Total energy for state 9: -0.40338119 au
<S**2> : 0.9205
S( 1) --> S( 2) amplitude = -0.2264 alpha
S( 1) --> V( 8) amplitude = 0.3049 alpha
S( 2) --> V( 3) amplitude = 0.9158 alpha
Excited state 10: excitation energy (eV) = 16.2957
Total energy for state 10: -0.39934538 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7377 alpha
S( 2) --> V( 7) amplitude = 0.6695 alpha
Excited state 11: excitation energy (eV) = 16.2957
Total energy for state 11: -0.39934538 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7377 alpha
S( 2) --> V( 6) amplitude = 0.6695 alpha
Excited state 12: excitation energy (eV) = 16.9678
Total energy for state 12: -0.37464595 au
<S**2> : 0.9352
S( 1) --> V( 3) amplitude = 0.9007 alpha
S( 2) --> S( 2) amplitude = -0.1947 alpha
S( 2) --> V( 8) amplitude = 0.3679 alpha
Excited state 13: excitation energy (eV) = 18.5517
Total energy for state 13: -0.31643867 au
<S**2> : 0.8753
S( 1) --> V( 1) amplitude = 0.7541 alpha
S( 2) --> V( 2) amplitude = 0.6491 alpha
Excited state 14: excitation energy (eV) = 18.6394
Total energy for state 14: -0.31321638 au
<S**2> : 0.8846
S( 1) --> V( 2) amplitude = 0.7701 alpha
S( 2) --> V( 1) amplitude = 0.6207 alpha
Excited state 15: excitation energy (eV) = 23.2838
Total energy for state 15: -0.14253793 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6730 alpha
S( 2) --> V( 7) amplitude = 0.7392 alpha
Excited state 16: excitation energy (eV) = 23.2838
Total energy for state 16: -0.14253793 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6730 alpha
S( 2) --> V( 6) amplitude = 0.7392 alpha
Excited state 17: excitation energy (eV) = 23.6106
Total energy for state 17: -0.13052763 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8340 alpha
S( 2) --> V( 5) amplitude = -0.5506 alpha
Excited state 18: excitation energy (eV) = 23.6106
Total energy for state 18: -0.13052763 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8340 alpha
S( 2) --> V( 4) amplitude = -0.5506 alpha
Excited state 19: excitation energy (eV) = 25.7731
Total energy for state 19: -0.05105652 au
<S**2> : 0.9932
S( 1) --> V( 3) amplitude = -0.3681 alpha
S( 2) --> V( 8) amplitude = 0.9164 alpha
Excited state 20: excitation energy (eV) = 26.7434
Total energy for state 20: -0.01539786 au
<S**2> : 0.9934
S( 1) --> V( 8) amplitude = 0.9375 alpha
S( 2) --> V( 3) amplitude = -0.3039 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.00s
System time 0.00s
Wall time 2.07s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5220 -0.4787
-- Virtual --
0.2435 0.2590 0.3968 0.4449 0.4449 0.5132 0.5132 0.6894
1.0762 1.1706 1.7911 1.7911 1.8415 1.8509 1.8538 1.8538
2.0521 2.0553 2.0553 2.0670 2.0670 2.0701 2.0701 2.1008
2.1008 2.3667 3.0601 3.0948 4.4139 4.4139 4.4582 4.4582
4.5136 4.5400 6.0559 6.0559 6.0559 6.0559 6.0560 6.0560
6.0560 6.0560 6.0562 6.0562 6.0568 6.0568 6.0621 6.0751
8.0895 8.1105 8.1105 8.1214 8.1214 8.1233 8.1233 8.1379
8.1379 8.2526 9.6365 9.6590 9.6949 9.6949 9.7138 9.7138
9.7497 9.7653 22.5049 22.5754
--------------------------------------------------------------
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 -2.6622 XY 0.0000 YY -2.6622
XZ 0.0000 YZ 0.0000 ZZ -2.8400
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 -3.2907 XXXY 0.0000 XXYY -1.0969
XYYY 0.0000 YYYY -3.2907 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -5.8725 XYZZ -0.0000 YYZZ -5.8725
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3167
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:452020ThuDec311:48:452020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.65\\HF=-0.998200754\\@
Total job time: 4.83s(wall), 3.30s(cpu)
Thu Dec 3 11:48:45 2020
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