sfBSE/output/H2/SF-CIS/h2_sf_cis_0.90.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_0.90.inp
qchem h2_0.90.inp_45251.0 /mnt/beegfs/tmpdir/qchem45251/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.90.inp_45251.0 /mnt/beegfs/tmpdir/qchem45251/
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 16:41:51 2021
2021-01-21 18:12:22 +01:00
Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem45251//
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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 0.90
$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 -0.4500000000
2 H 0.0000000000 0.0000000000 0.4500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.58797468 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) 0.900000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 9.11E-05
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000004 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 0.4933755611 1.14e-03
2 29.6045810477 1.87e-01
3 29.5884937310 1.87e-01
4 29.5871073665 1.87e-01
5 29.5870446089 1.87e-01
6 29.5883495216 1.87e-01
7 29.5879847320 1.87e-01
8 29.5883976393 1.87e-01
9 29.5884006032 1.87e-01
10 29.5867417265 1.87e-01
11 29.5838534375 1.87e-01
12 29.5893936001 1.87e-01
13 29.5816920235 1.87e-01
14 29.5731421855 1.87e-01
15 29.5742107786 1.87e-01
16 29.5770810447 1.87e-01
17 -0.8172812794 3.18e-03
18 -0.8438413181 5.82e-04
19 -0.8453249532 7.54e-05
20 -0.8453528865 8.09e-06
21 -0.8453533532 2.49e-06
22 -0.8453534230 3.84e-07
23 -0.8453534253 1.38e-07
24 -0.8453534257 3.17e-08
25 -0.8453534257 2.05e-09
26 -0.8453534257 2.24e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.36s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.8453534257
Total energy in the final basis set = -0.8453534257
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 0.121768 0.009073
2 0 20 0.018167 0.010103
3 0 20 0.000839 0.000503
4 15 5 0.000013 0.000006
5 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -7.7588
Total energy for state 1: -1.13048506 au
<S**2> : 0.0151
S( 2) --> S( 1) amplitude = 0.9692 alpha
S( 2) --> V( 1) amplitude = 0.1997 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.84535343 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6726 alpha
S( 1) --> V( 1) amplitude = 0.2031 alpha
S( 2) --> S( 2) amplitude = 0.5979 alpha
S( 2) --> V( 4) amplitude = 0.3681 alpha
Excited state 3: excitation energy (eV) = 4.4695
Total energy for state 3: -0.68110305 au
<S**2> : 0.1623
S( 1) --> S( 1) amplitude = -0.6056 alpha
S( 1) --> V( 1) amplitude = -0.2240 alpha
S( 2) --> S( 2) amplitude = 0.7538 alpha
Excited state 4: excitation energy (eV) = 5.7766
Total energy for state 4: -0.63306852 au
<S**2> : 0.9920
S( 2) --> S( 1) amplitude = -0.2091 alpha
S( 2) --> V( 1) amplitude = 0.9688 alpha
Excited state 5: excitation energy (eV) = 9.1901
Total energy for state 5: -0.50762347 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9954 alpha
Excited state 6: excitation energy (eV) = 9.1901
Total energy for state 6: -0.50762347 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9954 alpha
Excited state 7: excitation energy (eV) = 11.0274
Total energy for state 7: -0.44010266 au
<S**2> : 0.8578
S( 1) --> S( 1) amplitude = -0.2826 alpha
S( 2) --> S( 2) amplitude = -0.2617 alpha
S( 2) --> V( 4) amplitude = 0.9151 alpha
Excited state 8: excitation energy (eV) = 15.1467
Total energy for state 8: -0.28872415 au
<S**2> : 0.4176
S( 1) --> S( 2) amplitude = 0.6549 alpha
S( 1) --> V( 4) amplitude = 0.3788 alpha
S( 2) --> V( 7) amplitude = -0.6378 alpha
Excited state 9: excitation energy (eV) = 17.0970
Total energy for state 9: -0.21704902 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.3167 alpha
S( 2) --> V( 6) amplitude = 0.9460 alpha
Excited state 10: excitation energy (eV) = 17.0970
Total energy for state 10: -0.21704902 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.3167 alpha
S( 2) --> V( 5) amplitude = 0.9460 alpha
Excited state 11: excitation energy (eV) = 18.4167
Total energy for state 11: -0.16855240 au
<S**2> : 0.5940
S( 1) --> S( 2) amplitude = 0.5790 alpha
S( 1) --> V( 4) amplitude = 0.2545 alpha
S( 2) --> V( 7) amplitude = 0.7602 alpha
Excited state 12: excitation energy (eV) = 19.8350
Total energy for state 12: -0.11643232 au
<S**2> : 0.9996
S( 1) --> S( 1) amplitude = -0.3100 alpha
S( 1) --> V( 1) amplitude = 0.9239 alpha
Excited state 13: excitation energy (eV) = 22.6305
Total energy for state 13: -0.01369662 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9419 alpha
S( 2) --> V( 6) amplitude = 0.3199 alpha
Excited state 14: excitation energy (eV) = 22.6305
Total energy for state 14: -0.01369662 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9419 alpha
S( 2) --> V( 5) amplitude = -0.3199 alpha
Excited state 15: excitation energy (eV) = 24.3855
Total energy for state 15: 0.05079766 au
<S**2> : 0.9958
S( 1) --> S( 2) amplitude = -0.4721 alpha
S( 1) --> V( 4) amplitude = 0.8094 alpha
S( 1) --> V( 10) amplitude = 0.1758 alpha
S( 2) --> V( 9) amplitude = 0.2582 alpha
Excited state 16: excitation energy (eV) = 26.2119
Total energy for state 16: 0.11791728 au
<S**2> : 0.9951
S( 1) --> V( 7) amplitude = 0.2641 alpha
S( 2) --> V( 8) amplitude = 0.9540 alpha
Excited state 17: excitation energy (eV) = 26.2218
Total energy for state 17: 0.11828063 au
<S**2> : 0.9898
S( 1) --> V( 4) amplitude = -0.2733 alpha
S( 2) --> V( 9) amplitude = 0.9531 alpha
Excited state 18: excitation energy (eV) = 31.7000
Total energy for state 18: 0.31959938 au
<S**2> : 0.9931
S( 1) --> V( 9) amplitude = 0.1957 alpha
S( 2) --> V( 10) amplitude = 0.9426 alpha
Excited state 19: excitation energy (eV) = 31.8880
Total energy for state 19: 0.32650969 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9924 alpha
Excited state 20: excitation energy (eV) = 31.8880
Total energy for state 20: 0.32650969 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9924 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
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Wall time 2.29s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.8094 -0.2575
-- Virtual --
0.1722 0.3118 0.3727 0.3727 0.6430 0.6768 0.6768 0.9877
1.0126 1.1953 1.5862 1.5862 1.8163 1.8163 1.8823 2.0587
2.0587 2.2938 2.2938 2.3990 2.3990 2.4633 2.8341 3.1218
3.1218 3.1346 3.3051 4.2069 4.2069 4.2414 4.6421 4.6421
4.7197 5.6328 5.6328 5.7279 5.7279 6.4039 6.4039 6.7884
6.7884 6.8485 7.6092 7.6092 7.6097 7.6097 7.7901 7.9241
7.9241 8.2950 8.2950 8.3254 8.3254 8.6042 9.1482 9.3889
9.4451 9.6132 9.6132 9.6490 9.6490 10.7982 10.9564 10.9564
11.1839 13.9603 23.0971 25.9800
--------------------------------------------------------------
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 -2.7203 XY 0.0000 YY -2.7203
XZ -0.0000 YZ 0.0000 ZZ -5.7423
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 -3.7574 XXXY 0.0000 XXYY -1.2525
XYYY 0.0000 YYYY -3.7574 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -3.6091 XYZZ 0.0000 YYZZ -3.6091
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -18.6593
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:562021FriJan2216:41:562021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.9\\HF=-0.845353426\\@
2021-01-21 18:12:22 +01:00
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Total job time: 5.06s(wall), 3.68s(cpu)
Fri Jan 22 16:41:56 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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