sfBSE/output/H2/SF-CIS/h2_sf_cis_1.25.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_1.25.inp
qchem h2_1.25.inp_45892.0 /mnt/beegfs/tmpdir/qchem45892/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.25.inp_45892.0 /mnt/beegfs/tmpdir/qchem45892/
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 16:42:27 2021
2021-01-21 18:12:22 +01:00
Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem45892//
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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 1.25
$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 -0.6250000000
2 H 0.0000000000 0.0000000000 0.6250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.42334177 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) 1.250000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 4.93E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000008 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 0.3430668389 9.99e-04
2 17.7523159734 1.12e-01
3 17.7427328482 1.12e-01
4 17.7545274298 1.12e-01
5 17.7572885709 1.12e-01
6 17.7823140366 1.12e-01
7 17.8179613793 1.11e-01
8 17.7974000895 1.12e-01
9 17.7749403828 1.12e-01
10 17.7875590874 1.12e-01
11 17.8300780235 1.11e-01
12 17.7358817368 1.12e-01
13 17.6689392876 1.13e-01
14 17.6301211583 1.14e-01
15 17.6706748972 1.13e-01
16 17.6874391785 1.13e-01
17 -0.8721216995 2.24e-03
18 -0.9213095764 9.29e-04
19 -0.9312564330 1.26e-04
20 -0.9314208564 2.38e-05
21 -0.9314277246 6.91e-06
22 -0.9314284060 7.95e-07
23 -0.9314284128 5.62e-08
24 -0.9314284128 5.09e-09
25 -0.9314284128 8.52e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.29s wall 3.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9314284128
Total energy in the final basis set = -0.9314284128
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 0.121314 0.008547
2 0 20 0.009459 0.001160
3 0 20 0.000409 0.000059
4 16 4 0.000010 0.000002
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) = -4.1677
Total energy for state 1: -1.08458780 au
<S**2> : 0.0096
S( 1) --> S( 2) amplitude = -0.1559 alpha
S( 1) --> V( 2) amplitude = -0.1647 alpha
S( 2) --> S( 1) amplitude = 0.9300 alpha
S( 2) --> V( 1) amplitude = -0.2739 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.93142841 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6580 alpha
S( 1) --> V( 1) amplitude = -0.2459 alpha
S( 2) --> S( 2) amplitude = -0.5742 alpha
S( 2) --> V( 2) amplitude = -0.4015 alpha
Excited state 3: excitation energy (eV) = 6.4406
Total energy for state 3: -0.69473923 au
<S**2> : 0.1838
S( 1) --> S( 1) amplitude = 0.5981 alpha
S( 1) --> V( 1) amplitude = -0.2348 alpha
S( 2) --> S( 2) amplitude = 0.7543 alpha
Excited state 4: excitation energy (eV) = 8.6178
Total energy for state 4: -0.61472831 au
<S**2> : 0.9831
S( 1) --> V( 2) amplitude = 0.1568 alpha
S( 2) --> S( 1) amplitude = 0.3170 alpha
S( 2) --> V( 1) amplitude = 0.9253 alpha
Excited state 5: excitation energy (eV) = 11.6787
Total energy for state 5: -0.50224559 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9889 alpha
Excited state 6: excitation energy (eV) = 11.6787
Total energy for state 6: -0.50224559 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9889 alpha
Excited state 7: excitation energy (eV) = 11.9422
Total energy for state 7: -0.49255984 au
<S**2> : 0.8559
S( 1) --> S( 1) amplitude = 0.3507 alpha
S( 2) --> S( 2) amplitude = -0.2944 alpha
S( 2) --> V( 2) amplitude = 0.8647 alpha
Excited state 8: excitation energy (eV) = 12.2312
Total energy for state 8: -0.48194111 au
<S**2> : 0.1514
S( 1) --> S( 2) amplitude = 0.8280 alpha
S( 1) --> V( 2) amplitude = 0.3861 alpha
S( 2) --> S( 1) amplitude = 0.1769 alpha
S( 2) --> V( 5) amplitude = -0.3237 alpha
Excited state 9: excitation energy (eV) = 17.2178
Total energy for state 9: -0.29868663 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6341 alpha
S( 2) --> V( 7) amplitude = 0.7678 alpha
Excited state 10: excitation energy (eV) = 17.2178
Total energy for state 10: -0.29868663 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6341 alpha
S( 2) --> V( 6) amplitude = 0.7678 alpha
Excited state 11: excitation energy (eV) = 17.6092
Total energy for state 11: -0.28430293 au
<S**2> : 0.9945
S( 1) --> S( 1) amplitude = 0.2893 alpha
S( 1) --> V( 1) amplitude = 0.9034 alpha
S( 2) --> V( 2) amplitude = -0.2460 alpha
Excited state 12: excitation energy (eV) = 18.2878
Total energy for state 12: -0.25936281 au
<S**2> : 0.9089
S( 1) --> S( 2) amplitude = 0.3418 alpha
S( 2) --> V( 5) amplitude = 0.9274 alpha
Excited state 13: excitation energy (eV) = 20.7224
Total energy for state 13: -0.16989339 au
<S**2> : 0.9597
S( 1) --> S( 2) amplitude = -0.4146 alpha
S( 1) --> V( 2) amplitude = 0.8629 alpha
S( 2) --> V( 1) amplitude = -0.1753 alpha
Excited state 14: excitation energy (eV) = 21.5136
Total energy for state 14: -0.14081804 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7678 alpha
S( 2) --> V( 7) amplitude = -0.6371 alpha
Excited state 15: excitation energy (eV) = 21.5136
Total energy for state 15: -0.14081804 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7678 alpha
S( 2) --> V( 6) amplitude = -0.6371 alpha
Excited state 16: excitation energy (eV) = 25.2374
Total energy for state 16: -0.00396920 au
<S**2> : 0.9779
S( 1) --> V( 5) amplitude = 0.7475 alpha
S( 2) --> V( 8) amplitude = -0.6384 alpha
Excited state 17: excitation energy (eV) = 27.8529
Total energy for state 17: 0.09214868 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9865 alpha
Excited state 18: excitation energy (eV) = 27.8529
Total energy for state 18: 0.09214868 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9865 alpha
Excited state 19: excitation energy (eV) = 29.2141
Total energy for state 19: 0.14216893 au
<S**2> : 0.9974
S( 1) --> V( 5) amplitude = 0.6320 alpha
S( 2) --> V( 8) amplitude = 0.7427 alpha
Excited state 20: excitation energy (eV) = 30.2536
Total energy for state 20: 0.18037264 au
<S**2> : 0.9938
S( 1) --> V( 10) amplitude = 0.1861 alpha
S( 2) --> V( 9) amplitude = 0.9599 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.19s
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System time 0.00s
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Wall time 1.84s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6761 -0.3444
-- Virtual --
0.2055 0.2797 0.3874 0.3874 0.5903 0.6416 0.6416 0.9609
1.0802 1.1802 1.6555 1.6555 1.7124 1.8773 1.8773 1.9642
1.9642 2.0648 2.0648 2.2724 2.2724 2.3644 2.7952 2.9135
2.9135 3.0512 3.0896 4.0650 4.3506 4.3779 4.3779 4.5190
4.5190 5.1074 5.6021 5.6021 5.7375 5.7375 5.9219 5.9219
6.1423 6.1423 6.5865 6.7294 6.7294 8.0537 8.0537 8.0914
8.0914 8.2171 8.2171 8.3195 8.3195 8.5176 8.5176 8.6398
9.0703 9.3659 9.6279 9.6279 9.6612 9.6869 9.7858 9.7858
10.1238 11.2351 22.6592 24.5652
--------------------------------------------------------------
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 -2.5234 XY 0.0000 YY -2.5234
XZ -0.0000 YZ 0.0000 ZZ -4.3147
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 -3.0365 XXXY 0.0000 XXYY -1.0122
XYYY 0.0000 YYYY -3.0365 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -2.9517 XYZZ 0.0000 YYZZ -2.9517
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -15.5773
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:322021FriJan2216:42:322021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.25\\HF=-0.931428413\\@
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Total job time: 4.77s(wall), 3.61s(cpu)
Fri Jan 22 16:42:32 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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