sfBSE/output/H2/SF-CIS/h2_sf_cis_1.40.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_1.40.inp
qchem h2_1.40.inp_46168.0 /mnt/beegfs/tmpdir/qchem46168/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.40.inp_46168.0 /mnt/beegfs/tmpdir/qchem46168/
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 16:42:41 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem46168//
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 1.40
$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 -0.7000000000
2 H 0.0000000000 0.0000000000 0.7000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.37798372 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) 1.400000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 7.34E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000010 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 0.3016429234 9.59e-04
2 16.6389184174 1.22e-01
3 16.6269607721 1.22e-01
4 16.6292374310 1.22e-01
5 16.6312922251 1.22e-01
6 16.6430951078 1.22e-01
7 16.6637492102 1.22e-01
8 16.6622845505 1.22e-01
9 16.6503563943 1.22e-01
10 16.6533112813 1.22e-01
11 16.6530442507 1.22e-01
12 16.6002106775 1.22e-01
13 16.5985544981 1.22e-01
14 16.5688424989 1.23e-01
15 16.6031864854 1.22e-01
16 16.6008839415 1.22e-01
17 -0.8659181526 2.89e-03
18 -0.9406104237 9.98e-04
19 -0.9517724350 1.95e-04
20 -0.9521957252 3.92e-05
21 -0.9522123079 8.66e-06
22 -0.9522131584 8.27e-07
23 -0.9522131654 7.28e-08
24 -0.9522131654 8.69e-09
25 -0.9522131654 1.54e-09
26 -0.9522131654 1.66e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.34s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9522131654
Total energy in the final basis set = -0.9522131654
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 0.119776 0.008558
2 0 20 0.009247 0.001096
3 1 19 0.000432 0.000058
4 16 4 0.000010 0.000002
5 20 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -3.0655
Total energy for state 1: -1.06486667 au
<S**2> : 0.0080
S( 1) --> S( 2) amplitude = -0.2004 alpha
S( 1) --> V( 2) amplitude = -0.1912 alpha
S( 2) --> S( 1) amplitude = 0.9110 alpha
S( 2) --> V( 1) amplitude = -0.2885 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.95221317 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6542 alpha
S( 1) --> V( 1) amplitude = -0.2550 alpha
S( 2) --> S( 2) amplitude = -0.5763 alpha
S( 2) --> V( 2) amplitude = -0.3988 alpha
Excited state 3: excitation energy (eV) = 7.0408
Total energy for state 3: -0.69346862 au
<S**2> : 0.1763
S( 1) --> S( 1) amplitude = 0.6084 alpha
S( 1) --> V( 1) amplitude = -0.2251 alpha
S( 2) --> S( 2) amplitude = 0.7471 alpha
Excited state 4: excitation energy (eV) = 9.4605
Total energy for state 4: -0.60454591 au
<S**2> : 0.9202
S( 1) --> S( 2) amplitude = 0.1607 alpha
S( 1) --> V( 2) amplitude = 0.2467 alpha
S( 2) --> S( 1) amplitude = 0.3766 alpha
S( 2) --> V( 1) amplitude = 0.8672 alpha
Excited state 5: excitation energy (eV) = 11.4503
Total energy for state 5: -0.53142321 au
<S**2> : 0.2082
S( 1) --> S( 2) amplitude = 0.8272 alpha
S( 1) --> V( 2) amplitude = 0.3134 alpha
S( 2) --> S( 1) amplitude = 0.1596 alpha
S( 2) --> V( 1) amplitude = -0.3178 alpha
S( 2) --> V( 5) amplitude = -0.2953 alpha
Excited state 6: excitation energy (eV) = 12.1950
Total energy for state 6: -0.50405515 au
<S**2> : 0.8798
S( 1) --> S( 1) amplitude = 0.3640 alpha
S( 1) --> V( 1) amplitude = 0.2286 alpha
S( 2) --> S( 2) amplitude = -0.2998 alpha
S( 2) --> V( 2) amplitude = 0.8375 alpha
Excited state 7: excitation energy (eV) = 12.5526
Total energy for state 7: -0.49091519 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.1630 alpha
S( 2) --> V( 4) amplitude = 0.9842 alpha
Excited state 8: excitation energy (eV) = 12.5526
Total energy for state 8: -0.49091519 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.1630 alpha
S( 2) --> V( 3) amplitude = 0.9842 alpha
Excited state 9: excitation energy (eV) = 17.0208
Total energy for state 9: -0.32671169 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7100 alpha
S( 2) --> V( 7) amplitude = -0.6980 alpha
Excited state 10: excitation energy (eV) = 17.0208
Total energy for state 10: -0.32671169 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7100 alpha
S( 2) --> V( 6) amplitude = -0.6980 alpha
Excited state 11: excitation energy (eV) = 17.2407
Total energy for state 11: -0.31862819 au
<S**2> : 0.9860
S( 1) --> S( 1) amplitude = 0.2592 alpha
S( 1) --> V( 1) amplitude = 0.8871 alpha
S( 2) --> V( 2) amplitude = -0.3228 alpha
Excited state 12: excitation energy (eV) = 18.1848
Total energy for state 12: -0.28393313 au
<S**2> : 0.9359
S( 1) --> S( 2) amplitude = 0.3419 alpha
S( 2) --> V( 5) amplitude = 0.9239 alpha
Excited state 13: excitation energy (eV) = 19.8001
Total energy for state 13: -0.22457157 au
<S**2> : 0.9410
S( 1) --> S( 2) amplitude = -0.3640 alpha
S( 1) --> V( 2) amplitude = 0.8653 alpha
S( 2) --> V( 1) amplitude = -0.2221 alpha
S( 2) --> V( 5) amplitude = 0.1841 alpha
Excited state 14: excitation energy (eV) = 21.5586
Total energy for state 14: -0.15994903 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6991 alpha
S( 2) --> V( 7) amplitude = 0.7124 alpha
Excited state 15: excitation energy (eV) = 21.5586
Total energy for state 15: -0.15994903 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6991 alpha
S( 2) --> V( 6) amplitude = 0.7124 alpha
Excited state 16: excitation energy (eV) = 24.0525
Total energy for state 16: -0.06829836 au
<S**2> : 0.9697
S( 1) --> V( 5) amplitude = 0.8434 alpha
S( 2) --> V( 8) amplitude = -0.4991 alpha
Excited state 17: excitation energy (eV) = 26.6759
Total energy for state 17: 0.02810774 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9819 alpha
S( 2) --> V( 4) amplitude = 0.1668 alpha
Excited state 18: excitation energy (eV) = 26.6759
Total energy for state 18: 0.02810774 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9819 alpha
S( 2) --> V( 3) amplitude = 0.1668 alpha
Excited state 19: excitation energy (eV) = 28.8350
Total energy for state 19: 0.10745492 au
<S**2> : 0.9986
S( 1) --> V( 5) amplitude = 0.4894 alpha
S( 2) --> V( 8) amplitude = 0.8415 alpha
Excited state 20: excitation energy (eV) = 31.4249
Total energy for state 20: 0.20262903 au
<S**2> : 0.9943
S( 1) --> V( 2) amplitude = -0.1639 alpha
S( 1) --> V( 8) amplitude = -0.1850 alpha
S( 1) --> V( 10) amplitude = 0.2492 alpha
S( 2) --> V( 9) amplitude = 0.9273 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 1.50s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6404 -0.3731
-- Virtual --
0.2150 0.2723 0.3921 0.3921 0.5620 0.6245 0.6245 0.9341
1.1050 1.1770 1.6486 1.6852 1.6852 1.9131 1.9131 1.9308
1.9308 1.9853 1.9853 2.2220 2.2220 2.3030 2.6419 2.7834
2.7834 3.0340 3.0781 3.8133 4.3966 4.3966 4.4387 4.5092
4.5092 4.9084 5.6297 5.6297 5.7346 5.7346 5.9910 5.9910
6.0933 6.0933 6.1161 6.4352 6.4352 7.3691 7.3691 8.0629
8.0629 8.2107 8.2107 8.2340 8.2340 8.4459 8.5999 8.5999
8.9974 9.1830 9.5703 9.6652 9.6652 9.7501 9.7501 9.8179
9.9021 10.5369 22.5604 23.7899
--------------------------------------------------------------
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 -2.5175 XY 0.0000 YY -2.5175
XZ 0.0000 YZ 0.0000 ZZ -3.9676
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 -2.9825 XXXY 0.0000 XXYY -0.9942
XYYY 0.0000 YYYY -2.9825 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -2.9861 XYZZ 0.0000 YYZZ -2.9861
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -15.8515
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:452021FriJan2216:42:452021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.4\\HF=-0.952213165\\@
Total job time: 4.24s(wall), 3.64s(cpu)
Fri Jan 22 16:42:45 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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