sfBSE/output/H2/SF-CIS/h2_sf_cis_2.40.log

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2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.40.inp
qchem h2_2.40.inp_48011.0 /mnt/beegfs/tmpdir/qchem48011/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.40.inp_48011.0 /mnt/beegfs/tmpdir/qchem48011/
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 16:44:11 2021
2021-01-21 18:12:22 +01:00
Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem48011//
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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 2.40
$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 -1.2000000000
2 H 0.0000000000 0.0000000000 1.2000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.22049050 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) 2.400000
A cutoff of 1.0D-12 yielded 209 shell pairs
There are 2652 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 = -0.0000000031 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 0.1577992987 8.19e-04
2 25.3961378136 2.03e-01
3 25.3352463676 2.04e-01
4 25.3399881637 2.04e-01
5 25.3270619613 2.04e-01
6 25.3268887265 2.04e-01
7 25.3320908815 2.04e-01
8 25.3326458373 2.04e-01
9 25.3114068221 2.04e-01
10 25.3293288651 2.04e-01
11 25.3437354290 2.04e-01
12 25.3365042240 2.04e-01
13 25.3527514082 2.04e-01
14 25.3613729198 2.04e-01
15 25.3505111215 2.04e-01
16 25.3618389080 2.04e-01
17 -0.9629561620 3.56e-03
18 -0.9946944328 5.96e-04
19 -0.9963615911 9.41e-05
20 -0.9964460823 8.95e-06
21 -0.9964465435 1.14e-06
22 -0.9964465494 1.15e-07
23 -0.9964465495 2.53e-08
24 -0.9964465495 2.58e-09
25 -0.9964465495 3.92e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.26s wall 3.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9964465495
Total energy in the final basis set = -0.9964465495
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 0.102392 0.008391
2 0 20 0.007647 0.000913
3 0 20 0.000338 0.000043
4 20 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.2409
Total energy for state 1: -1.00529766 au
<S**2> : 0.0008
S( 1) --> S( 2) amplitude = -0.4978 alpha
S( 1) --> V( 2) amplitude = 0.2868 alpha
S( 2) --> S( 1) amplitude = 0.7469 alpha
S( 2) --> V( 1) amplitude = -0.3030 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99644655 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6400 alpha
S( 1) --> V( 1) amplitude = -0.2782 alpha
S( 2) --> S( 2) amplitude = -0.6180 alpha
S( 2) --> V( 2) amplitude = 0.3341 alpha
Excited state 3: excitation energy (eV) = 9.2163
Total energy for state 3: -0.65775350 au
<S**2> : 0.1866
S( 1) --> S( 1) amplitude = 0.7022 alpha
S( 1) --> V( 5) amplitude = 0.1816 alpha
S( 2) --> S( 2) amplitude = 0.6775 alpha
Excited state 4: excitation energy (eV) = 9.5106
Total energy for state 4: -0.64693891 au
<S**2> : 0.2333
S( 1) --> S( 2) amplitude = 0.6979 alpha
S( 1) --> V( 2) amplitude = -0.2250 alpha
S( 2) --> S( 1) amplitude = 0.6326 alpha
S( 2) --> V( 5) amplitude = 0.2082 alpha
Excited state 5: excitation energy (eV) = 12.7642
Total energy for state 5: -0.52736902 au
<S**2> : 0.9633
S( 1) --> S( 2) amplitude = -0.4231 alpha
S( 1) --> V( 2) amplitude = -0.4358 alpha
S( 2) --> S( 1) amplitude = 0.1976 alpha
S( 2) --> V( 1) amplitude = 0.7448 alpha
Excited state 6: excitation energy (eV) = 12.7759
Total energy for state 6: -0.52693987 au
<S**2> : 0.9976
S( 1) --> S( 1) amplitude = -0.2918 alpha
S( 1) --> V( 1) amplitude = -0.5554 alpha
S( 2) --> S( 2) amplitude = 0.3416 alpha
S( 2) --> V( 2) amplitude = 0.6779 alpha
Excited state 7: excitation energy (eV) = 15.7445
Total energy for state 7: -0.41784667 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.4720 alpha
S( 2) --> V( 4) amplitude = 0.8778 alpha
Excited state 8: excitation energy (eV) = 15.7445
Total energy for state 8: -0.41784667 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.4720 alpha
S( 2) --> V( 3) amplitude = 0.8778 alpha
Excited state 9: excitation energy (eV) = 16.3006
Total energy for state 9: -0.39741123 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7557 alpha
S( 2) --> V( 7) amplitude = 0.6491 alpha
Excited state 10: excitation energy (eV) = 16.3006
Total energy for state 10: -0.39741123 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7557 alpha
S( 2) --> V( 6) amplitude = -0.6491 alpha
Excited state 11: excitation energy (eV) = 16.5410
Total energy for state 11: -0.38857743 au
<S**2> : 0.9386
S( 1) --> S( 2) amplitude = -0.2588 alpha
S( 1) --> V( 8) amplitude = -0.2532 alpha
S( 2) --> V( 5) amplitude = 0.9251 alpha
Excited state 12: excitation energy (eV) = 17.5718
Total energy for state 12: -0.35069371 au
<S**2> : 0.9969
S( 1) --> V( 1) amplitude = -0.3644 alpha
S( 1) --> V( 5) amplitude = 0.8037 alpha
S( 2) --> S( 2) amplitude = -0.2015 alpha
S( 2) --> V( 2) amplitude = -0.2912 alpha
S( 2) --> V( 8) amplitude = -0.2797 alpha
Excited state 13: excitation energy (eV) = 18.2973
Total energy for state 13: -0.32403456 au
<S**2> : 0.8371
S( 1) --> V( 1) amplitude = 0.6802 alpha
S( 1) --> V( 5) amplitude = 0.4310 alpha
S( 2) --> V( 2) amplitude = 0.5527 alpha
S( 2) --> V( 8) amplitude = -0.2057 alpha
Excited state 14: excitation energy (eV) = 18.3466
Total energy for state 14: -0.32222301 au
<S**2> : 0.8822
S( 1) --> V( 2) amplitude = 0.8000 alpha
S( 2) --> V( 1) amplitude = 0.5706 alpha
Excited state 15: excitation energy (eV) = 22.8850
Total energy for state 15: -0.15543859 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6526 alpha
S( 2) --> V( 7) amplitude = 0.7569 alpha
Excited state 16: excitation energy (eV) = 22.8850
Total energy for state 16: -0.15543859 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6526 alpha
S( 2) --> V( 6) amplitude = 0.7569 alpha
Excited state 17: excitation energy (eV) = 23.5549
Total energy for state 17: -0.13082073 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8780 alpha
S( 2) --> V( 4) amplitude = -0.4761 alpha
Excited state 18: excitation energy (eV) = 23.5549
Total energy for state 18: -0.13082073 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8780 alpha
S( 2) --> V( 3) amplitude = 0.4761 alpha
Excited state 19: excitation energy (eV) = 26.4085
Total energy for state 19: -0.02595159 au
<S**2> : 0.9948
S( 1) --> V( 5) amplitude = 0.3396 alpha
S( 2) --> V( 8) amplitude = 0.9221 alpha
Excited state 20: excitation energy (eV) = 27.8715
Total energy for state 20: 0.02781204 au
<S**2> : 0.9950
S( 1) --> V( 8) amplitude = 0.9427 alpha
S( 2) --> V( 5) amplitude = 0.2551 alpha
S( 2) --> V( 9) amplitude = -0.1532 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 1.41s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5321 -0.4692
-- Virtual --
0.2444 0.2582 0.4132 0.4326 0.4326 0.5286 0.5286 0.7358
1.0811 1.1735 1.7903 1.7903 1.8474 1.8474 1.8573 1.9376
1.9648 2.0294 2.0294 2.0629 2.0629 2.0740 2.0740 2.1542
2.1542 2.5362 3.0890 3.0924 4.4197 4.4197 4.4604 4.4604
4.4771 4.5963 6.0552 6.0552 6.0556 6.0558 6.0558 6.0564
6.0564 6.0564 6.0564 6.0564 6.0564 6.0619 6.0619 6.1024
8.0447 8.0885 8.0885 8.1194 8.1194 8.1267 8.1267 8.1711
8.1711 8.4168 9.6508 9.6586 9.6965 9.6965 9.7001 9.7177
9.7177 9.8221 22.4526 22.7383
--------------------------------------------------------------
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 -2.6438 XY -0.0000 YY -2.6438
XZ 0.0000 YZ 0.0000 ZZ -2.9338
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 -3.2429 XXXY -0.0000 XXYY -1.0810
XYYY -0.0000 YYYY -3.2429 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -5.0500 XYZZ -0.0000 YYZZ -5.0500
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -27.5662
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:152021FriJan2216:44:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.4\\HF=-0.99644655\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 4.20s(wall), 3.40s(cpu)
Fri Jan 22 16:44:15 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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