sfBSE/output/H2/SF-CIS/h2_sf_cis_2.55.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.55.inp
qchem h2_2.55.inp_48234.0 /mnt/beegfs/tmpdir/qchem48234/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.55.inp_48234.0 /mnt/beegfs/tmpdir/qchem48234/
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 16:44:24 2021
2021-01-21 18:12:22 +01:00
Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem48234//
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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 2.55
$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 -1.2750000000
2 H 0.0000000000 0.0000000000 1.2750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.20752047 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) 2.550000
A cutoff of 1.0D-12 yielded 207 shell pairs
There are 2646 function pairs
Smallest overlap matrix eigenvalue = 1.72E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000035 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 0.1459530557 8.07e-04
2 25.1862905513 2.04e-01
3 25.1251171272 2.04e-01
4 25.1297730812 2.04e-01
5 25.1172856703 2.04e-01
6 25.1169396098 2.04e-01
7 25.1213927542 2.04e-01
8 25.1209736505 2.04e-01
9 25.1088863775 2.04e-01
10 25.1421051852 2.04e-01
11 25.1549636403 2.04e-01
12 25.1603204492 2.04e-01
13 25.2539536514 2.04e-01
14 25.2609843289 2.04e-01
15 25.3356428047 2.04e-01
16 25.3147287742 2.04e-01
17 -0.9533608127 4.03e-03
18 -0.9960456106 5.15e-04
19 -0.9975425553 9.88e-05
20 -0.9976374357 1.29e-05
21 -0.9976384962 1.36e-06
22 -0.9976385040 8.18e-08
23 -0.9976385041 2.09e-08
24 -0.9976385041 1.36e-09
25 -0.9976385041 1.55e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.20s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9976385041
Total energy in the final basis set = -0.9976385041
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 0.098868 0.008368
2 0 20 0.007178 0.000809
3 1 19 0.000315 0.000040
4 20 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.1562
Total energy for state 1: -1.00337720 au
<S**2> : 0.0005
S( 1) --> S( 2) amplitude = -0.5254 alpha
S( 1) --> V( 2) amplitude = -0.2895 alpha
S( 2) --> S( 1) amplitude = 0.7255 alpha
S( 2) --> V( 1) amplitude = -0.3058 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99763850 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6376 alpha
S( 1) --> V( 1) amplitude = -0.2838 alpha
S( 2) --> S( 2) amplitude = -0.6223 alpha
S( 2) --> V( 2) amplitude = -0.3263 alpha
Excited state 3: excitation energy (eV) = 9.4263
Total energy for state 3: -0.65122886 au
<S**2> : 0.1999
S( 1) --> S( 1) amplitude = 0.7134 alpha
S( 1) --> V( 3) amplitude = 0.1865 alpha
S( 2) --> S( 2) amplitude = 0.6659 alpha
Excited state 4: excitation energy (eV) = 9.6093
Total energy for state 4: -0.64450271 au
<S**2> : 0.2432
S( 1) --> S( 2) amplitude = 0.6821 alpha
S( 1) --> V( 2) amplitude = 0.2044 alpha
S( 2) --> S( 1) amplitude = 0.6579 alpha
S( 2) --> V( 3) amplitude = 0.2047 alpha
Excited state 5: excitation energy (eV) = 12.8211
Total energy for state 5: -0.52647060 au
<S**2> : 0.9999
S( 1) --> S( 1) amplitude = 0.2719 alpha
S( 1) --> V( 1) amplitude = 0.5686 alpha
S( 2) --> S( 2) amplitude = -0.3561 alpha
S( 2) --> V( 2) amplitude = 0.6675 alpha
Excited state 6: excitation energy (eV) = 12.8722
Total energy for state 6: -0.52459271 au
<S**2> : 0.9646
S( 1) --> S( 2) amplitude = -0.4314 alpha
S( 1) --> V( 2) amplitude = 0.4791 alpha
S( 2) --> S( 1) amplitude = 0.1921 alpha
S( 2) --> V( 1) amplitude = 0.7148 alpha
Excited state 7: excitation energy (eV) = 15.9305
Total energy for state 7: -0.41220201 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5187 alpha
S( 2) --> V( 5) amplitude = 0.8508 alpha
Excited state 8: excitation energy (eV) = 15.9305
Total energy for state 8: -0.41220201 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5187 alpha
S( 2) --> V( 4) amplitude = 0.8508 alpha
Excited state 9: excitation energy (eV) = 16.2952
Total energy for state 9: -0.39880137 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7448 alpha
S( 2) --> V( 7) amplitude = 0.6615 alpha
Excited state 10: excitation energy (eV) = 16.2952
Total energy for state 10: -0.39880137 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7448 alpha
S( 2) --> V( 6) amplitude = 0.6615 alpha
Excited state 11: excitation energy (eV) = 16.3161
Total energy for state 11: -0.39803408 au
<S**2> : 0.9271
S( 1) --> S( 2) amplitude = -0.2395 alpha
S( 1) --> V( 8) amplitude = -0.2842 alpha
S( 2) --> V( 3) amplitude = 0.9224 alpha
Excited state 12: excitation energy (eV) = 17.2249
Total energy for state 12: -0.36463460 au
<S**2> : 0.9552
S( 1) --> V( 3) amplitude = 0.9036 alpha
S( 2) --> S( 2) amplitude = -0.1997 alpha
S( 2) --> V( 8) amplitude = -0.3499 alpha
Excited state 13: excitation energy (eV) = 18.3940
Total energy for state 13: -0.32167182 au
<S**2> : 0.8642
S( 1) --> V( 1) amplitude = 0.7587 alpha
S( 2) --> V( 2) amplitude = -0.6384 alpha
Excited state 14: excitation energy (eV) = 18.5034
Total energy for state 14: -0.31765257 au
<S**2> : 0.8838
S( 1) --> V( 2) amplitude = 0.7828 alpha
S( 2) --> V( 1) amplitude = -0.6049 alpha
Excited state 15: excitation energy (eV) = 23.1254
Total energy for state 15: -0.14779562 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6651 alpha
S( 2) --> V( 7) amplitude = 0.7462 alpha
Excited state 16: excitation energy (eV) = 23.1254
Total energy for state 16: -0.14779562 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6651 alpha
S( 2) --> V( 6) amplitude = 0.7462 alpha
Excited state 17: excitation energy (eV) = 23.5661
Total energy for state 17: -0.13160093 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8515 alpha
S( 2) --> V( 5) amplitude = -0.5227 alpha
Excited state 18: excitation energy (eV) = 23.5661
Total energy for state 18: -0.13160093 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8515 alpha
S( 2) --> V( 4) amplitude = -0.5227 alpha
Excited state 19: excitation energy (eV) = 26.0094
Total energy for state 19: -0.04181135 au
<S**2> : 0.9938
S( 1) --> V( 3) amplitude = 0.3550 alpha
S( 2) --> V( 8) amplitude = 0.9194 alpha
Excited state 20: excitation energy (eV) = 27.1591
Total energy for state 20: 0.00043829 au
<S**2> : 0.9941
S( 1) --> V( 8) amplitude = 0.9405 alpha
S( 2) --> V( 3) amplitude = 0.2838 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.03s
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System time 0.00s
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Wall time 1.27s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5256 -0.4753
-- Virtual --
0.2441 0.2586 0.4020 0.4401 0.4401 0.5190 0.5190 0.7072
1.0761 1.1724 1.7900 1.7900 1.8365 1.8516 1.8516 1.8835
2.0301 2.0479 2.0479 2.0659 2.0659 2.0712 2.0712 2.1178
2.1178 2.4295 3.0755 3.0915 4.4169 4.4169 4.4582 4.4582
4.5276 4.5407 6.0559 6.0559 6.0561 6.0561 6.0562 6.0562
6.0562 6.0562 6.0563 6.0563 6.0580 6.0580 6.0626 6.0846
8.0737 8.1039 8.1039 8.1210 8.1210 8.1243 8.1243 8.1477
8.1477 8.3083 9.6425 9.6562 9.6964 9.6964 9.7144 9.7144
9.7561 9.7687 22.5393 22.6079
--------------------------------------------------------------
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 -2.6557 XY -0.0000 YY -2.6557
XZ 0.0000 YZ -0.0000 ZZ -2.8728
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 -3.2738 XXXY -0.0000 XXYY -1.0913
XYYY -0.0000 YYYY -3.2738 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -5.5317 XYZZ -0.0000 YYZZ -5.5317
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -30.3405
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:282021FriJan2216:44:282021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.55\\HF=-0.997638504\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 3.87s(wall), 3.34s(cpu)
Fri Jan 22 16:44:28 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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