sfBSE/output/H2/SF-CIS/h2_sf_cis_0.95.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_0.95.inp
qchem h2_0.95.inp_45378.0 /mnt/beegfs/tmpdir/qchem45378/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.95.inp_45378.0 /mnt/beegfs/tmpdir/qchem45378/
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 16:41:57 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45378//
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 0.95
$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 -0.4750000000
2 H 0.0000000000 0.0000000000 0.4750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.55702864 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) 0.950000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.26E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000005 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 0.4651307358 1.11e-03
2 29.0042731705 1.84e-01
3 28.9856127373 1.84e-01
4 28.9832735074 1.84e-01
5 28.9840847261 1.84e-01
6 28.9849461170 1.84e-01
7 28.9846916601 1.84e-01
8 28.9845258789 1.84e-01
9 28.9850014483 1.84e-01
10 28.9808194216 1.84e-01
11 28.9838164041 1.84e-01
12 28.9862690998 1.84e-01
13 28.9891794608 1.84e-01
14 28.9775612879 1.84e-01
15 28.9712049185 1.84e-01
16 28.9701161428 1.84e-01
17 -0.8285708349 2.18e-03
18 -0.8578310992 6.48e-04
19 -0.8617988964 1.70e-04
20 -0.8620803766 2.88e-05
21 -0.8620868986 2.10e-06
22 -0.8620869375 1.64e-07
23 -0.8620869378 1.48e-08
24 -0.8620869378 3.36e-09
25 -0.8620869378 1.45e-09
26 -0.8620869378 1.13e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8620869378
Total energy in the final basis set = -0.8620869378
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 0.122248 0.008694
2 0 20 0.008685 0.000679
3 0 20 0.000358 0.000056
4 16 4 0.000008 0.000001
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) = -7.1632
Total energy for state 1: -1.12533020 au
<S**2> : 0.0140
S( 2) --> S( 1) amplitude = 0.9640 alpha
S( 2) --> V( 1) amplitude = -0.2144 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.86208694 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6701 alpha
S( 1) --> V( 1) amplitude = -0.2113 alpha
S( 2) --> S( 2) amplitude = -0.5911 alpha
S( 2) --> V( 4) amplitude = -0.3781 alpha
Excited state 3: excitation energy (eV) = 4.8011
Total energy for state 3: -0.68564891 au
<S**2> : 0.1713
S( 1) --> S( 1) amplitude = 0.6008 alpha
S( 1) --> V( 1) amplitude = -0.2288 alpha
S( 2) --> S( 2) amplitude = 0.7561 alpha
Excited state 4: excitation energy (eV) = 6.2348
Total energy for state 4: -0.63296172 au
<S**2> : 0.9928
S( 2) --> S( 1) amplitude = 0.2261 alpha
S( 2) --> V( 1) amplitude = 0.9641 alpha
Excited state 5: excitation energy (eV) = 9.5756
Total energy for state 5: -0.51019007 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9948 alpha
Excited state 6: excitation energy (eV) = 9.5756
Total energy for state 6: -0.51019007 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9948 alpha
Excited state 7: excitation energy (eV) = 11.1747
Total energy for state 7: -0.45142343 au
<S**2> : 0.8505
S( 1) --> S( 1) amplitude = 0.2960 alpha
S( 2) --> S( 2) amplitude = -0.2687 alpha
S( 2) --> V( 4) amplitude = 0.9081 alpha
Excited state 8: excitation energy (eV) = 14.7039
Total energy for state 8: -0.32172866 au
<S**2> : 0.3162
S( 1) --> S( 2) amplitude = 0.7143 alpha
S( 1) --> V( 4) amplitude = 0.4023 alpha
S( 2) --> V( 5) amplitude = -0.5508 alpha
Excited state 9: excitation energy (eV) = 17.1962
Total energy for state 9: -0.23013948 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.3646 alpha
S( 2) --> V( 7) amplitude = 0.9282 alpha
Excited state 10: excitation energy (eV) = 17.1962
Total energy for state 10: -0.23013948 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.3646 alpha
S( 2) --> V( 6) amplitude = 0.9282 alpha
Excited state 11: excitation energy (eV) = 18.2944
Total energy for state 11: -0.18977902 au
<S**2> : 0.6992
S( 1) --> S( 2) amplitude = 0.5077 alpha
S( 1) --> V( 4) amplitude = 0.2032 alpha
S( 2) --> V( 5) amplitude = 0.8244 alpha
Excited state 12: excitation energy (eV) = 19.3569
Total energy for state 12: -0.15073314 au
<S**2> : 0.9999
S( 1) --> S( 1) amplitude = 0.3129 alpha
S( 1) --> V( 1) amplitude = 0.9213 alpha
Excited state 13: excitation energy (eV) = 22.3041
Total energy for state 13: -0.04242473 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9248 alpha
S( 2) --> V( 7) amplitude = 0.3680 alpha
Excited state 14: excitation energy (eV) = 22.3041
Total energy for state 14: -0.04242473 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9248 alpha
S( 2) --> V( 6) amplitude = -0.3680 alpha
Excited state 15: excitation energy (eV) = 23.7121
Total energy for state 15: 0.00931554 au
<S**2> : 0.9910
S( 1) --> S( 2) amplitude = -0.4721 alpha
S( 1) --> V( 4) amplitude = 0.8340 alpha
S( 1) --> V( 10) amplitude = 0.1659 alpha
S( 2) --> V( 9) amplitude = 0.1638 alpha
Excited state 16: excitation energy (eV) = 26.2486
Total energy for state 16: 0.10252987 au
<S**2> : 0.9934
S( 1) --> V( 5) amplitude = 0.3219 alpha
S( 2) --> V( 8) amplitude = 0.9342 alpha
Excited state 17: excitation energy (eV) = 26.8299
Total energy for state 17: 0.12389488 au
<S**2> : 0.9914
S( 1) --> V( 4) amplitude = -0.1957 alpha
S( 2) --> V( 9) amplitude = 0.9721 alpha
Excited state 18: excitation energy (eV) = 31.1739
Total energy for state 18: 0.28353386 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9919 alpha
Excited state 19: excitation energy (eV) = 31.1739
Total energy for state 19: 0.28353386 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9919 alpha
Excited state 20: excitation energy (eV) = 31.4804
Total energy for state 20: 0.29479820 au
<S**2> : 0.9927
S( 1) --> V( 5) amplitude = 0.9325 alpha
S( 2) --> V( 8) amplitude = -0.3286 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 1.79s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.7844 -0.2713
-- Virtual --
0.1782 0.3051 0.3756 0.3756 0.6364 0.6728 0.6728 1.0029
1.0049 1.1924 1.5973 1.5973 1.8232 1.8232 1.8538 2.0467
2.0467 2.2574 2.2574 2.3822 2.3822 2.4427 2.8510 3.1048
3.1048 3.1296 3.2746 4.2175 4.2429 4.2429 4.6135 4.6135
4.6360 5.6591 5.6591 5.6782 5.6782 6.3536 6.3536 6.4446
6.5781 6.5781 7.5301 7.5301 7.7174 7.7864 7.7864 7.9565
7.9565 8.2467 8.2467 8.3303 8.3303 8.7115 8.9641 9.3640
9.5032 9.5627 9.5627 9.6518 9.6518 10.4115 10.5298 10.5298
10.9452 13.5395 22.6826 26.1795
--------------------------------------------------------------
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 -2.6671 XY -0.0000 YY -2.6671
XZ -0.0000 YZ 0.0000 ZZ -5.4599
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 -3.5718 XXXY -0.0000 XXYY -1.1906
XYYY -0.0000 YYYY -3.5718 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -3.4230 XYZZ -0.0000 YYZZ -3.4230
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.7585
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:012021FriJan2216:42:012021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.95\\HF=-0.862086938\\@
Total job time: 4.73s(wall), 3.64s(cpu)
Fri Jan 22 16:42:01 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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