sfBSE/output/H2/SF-CIS/h2_sf_cis_0,70.log
2021-01-21 18:12:22 +01:00

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Running Job 1 of 1 h2_0,70.inp
qchem h2_0,70.inp_36242.0 /mnt/beegfs/tmpdir/qchem36242/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,70.inp_36242.0 /mnt/beegfs/tmpdir/qchem36242/
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 11:43:02 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36242//
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 0.70
$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 -0.3500000000
2 H 0.0000000000 0.0000000000 0.3500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.75596744 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) 0.700000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 2.27E-05
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000003 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 0.6466235414 1.30e-03
2 27.8528116772 1.93e-01
3 27.8478020139 1.93e-01
4 27.8471798278 1.93e-01
5 27.8437911202 1.93e-01
6 27.8457743858 1.93e-01
7 27.8458616290 1.93e-01
8 27.8461345417 1.93e-01
9 27.8437677569 1.93e-01
10 27.8432950819 1.93e-01
11 27.8434567891 1.93e-01
12 27.8444200992 1.93e-01
13 27.8446184996 1.93e-01
14 27.8444895229 1.93e-01
15 27.8440305207 1.93e-01
16 27.8652806778 1.93e-01
17 -0.7312196365 1.80e-03
18 -0.7502396976 5.31e-04
19 -0.7528793537 1.49e-04
20 -0.7531213637 2.47e-05
21 -0.7531274081 2.63e-06
22 -0.7531275458 1.55e-06
23 -0.7531276329 3.61e-07
24 -0.7531276375 1.53e-08
25 -0.7531276375 2.67e-09
26 -0.7531276375 4.33e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7531276375
Total energy in the final basis set = -0.7531276375
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 0.118353 0.009215
2 0 20 0.007846 0.000855
3 0 20 0.000301 0.000045
4 18 2 0.000005 0.000001
5 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -10.3265
Total energy for state 1: -1.13262128 au
<S**2> : 0.0212
S( 2) --> S( 1) amplitude = 0.9866 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.75312764 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6818 alpha
S( 1) --> V( 1) amplitude = 0.1672 alpha
S( 2) --> S( 2) amplitude = 0.6345 alpha
S( 2) --> V( 4) amplitude = 0.3054 alpha
Excited state 3: excitation energy (eV) = 3.0585
Total energy for state 3: -0.64073019 au
<S**2> : 0.1058
S( 1) --> S( 1) amplitude = -0.6344 alpha
S( 1) --> V( 1) amplitude = -0.1963 alpha
S( 2) --> S( 2) amplitude = 0.7378 alpha
Excited state 4: excitation energy (eV) = 3.9004
Total energy for state 4: -0.60979129 au
<S**2> : 0.9875
S( 2) --> V( 1) amplitude = 0.9844 alpha
Excited state 5: excitation energy (eV) = 7.6745
Total energy for state 5: -0.47109512 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9975 alpha
Excited state 6: excitation energy (eV) = 7.6745
Total energy for state 6: -0.47109512 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9975 alpha
Excited state 7: excitation energy (eV) = 10.5171
Total energy for state 7: -0.36663308 au
<S**2> : 0.9079
S( 1) --> S( 1) amplitude = -0.2142 alpha
S( 2) --> S( 2) amplitude = -0.2235 alpha
S( 2) --> V( 4) amplitude = 0.9454 alpha
Excited state 8: excitation energy (eV) = 15.9436
Total energy for state 8: -0.16721223 au
<S**2> : 0.9001
S( 1) --> S( 2) amplitude = -0.2639 alpha
S( 1) --> V( 4) amplitude = -0.1750 alpha
S( 2) --> V( 7) amplitude = 0.9432 alpha
Excited state 9: excitation energy (eV) = 16.4891
Total energy for state 9: -0.14716296 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.1647 alpha
S( 2) --> V( 6) amplitude = 0.9851 alpha
Excited state 10: excitation energy (eV) = 16.4891
Total energy for state 10: -0.14716296 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.1647 alpha
S( 2) --> V( 5) amplitude = 0.9851 alpha
Excited state 11: excitation energy (eV) = 20.4415
Total energy for state 11: -0.00191489 au
<S**2> : 0.1186
S( 1) --> S( 2) amplitude = 0.8252 alpha
S( 1) --> V( 4) amplitude = 0.4312 alpha
S( 2) --> V( 7) amplitude = 0.3160 alpha
Excited state 12: excitation energy (eV) = 22.4828
Total energy for state 12: 0.07309973 au
<S**2> : 0.9982
S( 1) --> S( 1) amplitude = -0.2817 alpha
S( 1) --> V( 1) amplitude = 0.9348 alpha
S( 1) --> V( 8) amplitude = -0.1651 alpha
Excited state 13: excitation energy (eV) = 23.4289
Total energy for state 13: 0.10786693 au
<S**2> : 0.9811
S( 2) --> V( 8) amplitude = 0.9865 alpha
Excited state 14: excitation energy (eV) = 24.7122
Total energy for state 14: 0.15502750 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9780 alpha
S( 2) --> V( 6) amplitude = 0.1670 alpha
Excited state 15: excitation energy (eV) = 24.7122
Total energy for state 15: 0.15502750 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9780 alpha
S( 2) --> V( 5) amplitude = -0.1670 alpha
Excited state 16: excitation energy (eV) = 25.5110
Total energy for state 16: 0.18438541 au
<S**2> : 0.9994
S( 2) --> V( 9) amplitude = 0.9908 alpha
Excited state 17: excitation energy (eV) = 28.2173
Total energy for state 17: 0.28383909 au
<S**2> : 0.9953
S( 1) --> S( 2) amplitude = -0.4812 alpha
S( 1) --> V( 4) amplitude = 0.8504 alpha
S( 1) --> V( 10) amplitude = 0.1847 alpha
Excited state 18: excitation energy (eV) = 31.6672
Total energy for state 18: 0.41062200 au
<S**2> : 0.9935
S( 2) --> V( 10) amplitude = 0.9742 alpha
Excited state 19: excitation energy (eV) = 35.3734
Total energy for state 19: 0.54681994 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9932 alpha
Excited state 20: excitation energy (eV) = 35.3734
Total energy for state 20: 0.54681994 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9932 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.16s
System time 0.00s
Wall time 1.85s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.9381 -0.2019
-- Virtual --
0.1426 0.3484 0.3583 0.3583 0.6583 0.6876 0.6876 0.9200
1.0292 1.2195 1.5393 1.5393 1.7965 1.7965 1.9510 2.0880
2.0880 2.4321 2.4321 2.4432 2.4432 2.5628 2.7332 3.1211
3.2190 3.2190 3.3388 4.0444 4.0444 4.3973 4.8328 4.8328
5.0083 5.4973 5.4973 6.1259 6.1259 6.6313 6.6313 7.1537
7.1537 7.2616 7.3773 7.3773 7.5562 7.6445 7.6445 7.7539
7.7539 8.1567 8.1567 8.5531 9.2495 9.2495 9.2589 9.5841
9.6130 9.6130 9.6896 9.6896 9.9246 12.6032 12.9944 12.9944
13.0897 16.6289 26.1013 26.5314
--------------------------------------------------------------
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 -3.0439 XY -0.0000 YY -3.0439
XZ -0.0000 YZ -0.0000 ZZ -7.2154
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 -4.8943 XXXY -0.0000 XXYY -1.6314
XYYY -0.0000 YYYY -4.8943 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -4.7678 XYZZ -0.0000 YYZZ -4.7678
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -24.3268
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:092020ThuDec311:43:092020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.7\\HF=-0.753127638\\@
Total job time: 6.75s(wall), 3.62s(cpu)
Thu Dec 3 11:43:09 2020
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