sfBSE/output/H2/SF-CIS/h2_sf_cis_3.40.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_3.40.inp
qchem h2_3.40.inp_818.0 /mnt/beegfs/tmpdir/qchem818/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.40.inp_818.0 /mnt/beegfs/tmpdir/qchem818/
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 16:45:30 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem818//
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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 3.40
$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 -1.7000000000
2 H 0.0000000000 0.0000000000 1.7000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.15564036 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) 3.400000
A cutoff of 1.0D-12 yielded 195 shell pairs
There are 2353 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.0985680192 7.61e-04
2 24.7678191758 2.03e-01
3 24.7077236643 2.03e-01
4 24.7118663199 2.03e-01
5 24.7014267350 2.03e-01
6 24.7002921999 2.03e-01
7 24.7054586547 2.03e-01
8 24.7004253929 2.03e-01
9 24.6992166098 2.03e-01
10 24.7892170712 2.03e-01
11 24.8904641731 2.03e-01
12 24.9304060886 2.03e-01
13 24.9915840005 2.03e-01
14 25.0018028399 2.03e-01
15 25.0391047932 2.03e-01
16 25.0401666587 2.03e-01
17 -0.9698054090 2.49e-03
18 -0.9961470644 7.71e-04
19 -0.9996479407 8.08e-05
20 -0.9997119650 1.24e-05
21 -0.9997134350 1.56e-07
22 -0.9997134351 2.16e-08
23 -0.9997134351 1.94e-09
24 -0.9997134351 2.96e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.85s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997134351
Total energy in the final basis set = -0.9997134351
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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 0.089787 0.008249
2 0 20 0.005965 0.000599
3 2 18 0.000219 0.000023
4 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) = -0.0118
Total energy for state 1: -1.00014784 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.6076 alpha
S( 1) --> V( 2) amplitude = -0.2894 alpha
S( 2) --> S( 1) amplitude = 0.6493 alpha
S( 2) --> V( 1) amplitude = -0.3322 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99971344 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6235 alpha
S( 1) --> V( 1) amplitude = -0.3222 alpha
S( 2) --> S( 2) amplitude = 0.6346 alpha
S( 2) --> V( 2) amplitude = -0.2987 alpha
Excited state 3: excitation energy (eV) = 10.4333
Total energy for state 3: -0.61629509 au
<S**2> : 0.3068
S( 1) --> S( 2) amplitude = -0.6020 alpha
S( 1) --> V( 2) amplitude = 0.1575 alpha
S( 2) --> S( 1) amplitude = 0.7459 alpha
S( 2) --> V( 1) amplitude = 0.2066 alpha
Excited state 4: excitation energy (eV) = 10.4424
Total energy for state 4: -0.61596406 au
<S**2> : 0.2822
S( 1) --> S( 1) amplitude = 0.7615 alpha
S( 1) --> V( 1) amplitude = 0.1618 alpha
S( 2) --> S( 2) amplitude = -0.6020 alpha
Excited state 5: excitation energy (eV) = 12.9538
Total energy for state 5: -0.52367032 au
<S**2> : 0.9544
S( 1) --> S( 1) amplitude = 0.1556 alpha
S( 1) --> V( 1) amplitude = 0.5908 alpha
S( 2) --> S( 2) amplitude = 0.4668 alpha
S( 2) --> V( 2) amplitude = 0.6019 alpha
Excited state 6: excitation energy (eV) = 13.0084
Total energy for state 6: -0.52166400 au
<S**2> : 0.9213
S( 1) --> S( 2) amplitude = 0.5030 alpha
S( 1) --> V( 2) amplitude = 0.5487 alpha
S( 2) --> V( 1) amplitude = 0.6194 alpha
Excited state 7: excitation energy (eV) = 15.9842
Total energy for state 7: -0.41230589 au
<S**2> : 0.9166
S( 1) --> V( 2) amplitude = -0.3235 alpha
S( 1) --> V( 8) amplitude = -0.4732 alpha
S( 2) --> V( 1) amplitude = 0.3709 alpha
S( 2) --> V( 3) amplitude = 0.7153 alpha
Excited state 8: excitation energy (eV) = 16.1265
Total energy for state 8: -0.40707700 au
<S**2> : 0.9082
S( 1) --> V( 1) amplitude = 0.4012 alpha
S( 1) --> V( 3) amplitude = 0.6844 alpha
S( 2) --> V( 2) amplitude = -0.3115 alpha
S( 2) --> V( 8) amplitude = -0.4989 alpha
Excited state 9: excitation energy (eV) = 16.2902
Total energy for state 9: -0.40105886 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6695 alpha
S( 2) --> V( 4) amplitude = 0.7376 alpha
Excited state 10: excitation energy (eV) = 16.2902
Total energy for state 10: -0.40105886 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6695 alpha
S( 2) --> V( 5) amplitude = 0.7376 alpha
Excited state 11: excitation energy (eV) = 16.3074
Total energy for state 11: -0.40042704 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7031 alpha
S( 2) --> V( 6) amplitude = 0.7057 alpha
Excited state 12: excitation energy (eV) = 16.3074
Total energy for state 12: -0.40042704 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7031 alpha
S( 2) --> V( 7) amplitude = 0.7057 alpha
Excited state 13: excitation energy (eV) = 19.8538
Total energy for state 13: -0.27009863 au
<S**2> : 0.8742
S( 1) --> V( 1) amplitude = -0.5720 alpha
S( 1) --> V( 3) amplitude = 0.4446 alpha
S( 2) --> V( 2) amplitude = 0.6453 alpha
S( 2) --> V( 8) amplitude = -0.2333 alpha
Excited state 14: excitation energy (eV) = 19.8704
Total energy for state 14: -0.26948813 au
<S**2> : 0.8751
S( 1) --> V( 2) amplitude = 0.6833 alpha
S( 1) --> V( 8) amplitude = -0.2019 alpha
S( 2) --> V( 1) amplitude = -0.5406 alpha
S( 2) --> V( 3) amplitude = 0.4423 alpha
Excited state 15: excitation energy (eV) = 24.3096
Total energy for state 15: -0.10635353 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7086 alpha
S( 2) --> V( 6) amplitude = -0.7056 alpha
Excited state 16: excitation energy (eV) = 24.3096
Total energy for state 16: -0.10635353 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7086 alpha
S( 2) --> V( 7) amplitude = -0.7056 alpha
Excited state 17: excitation energy (eV) = 24.3303
Total energy for state 17: -0.10559122 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7400 alpha
S( 2) --> V( 4) amplitude = -0.6725 alpha
Excited state 18: excitation energy (eV) = 24.3303
Total energy for state 18: -0.10559122 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7400 alpha
S( 2) --> V( 5) amplitude = -0.6725 alpha
Excited state 19: excitation energy (eV) = 24.6355
Total energy for state 19: -0.09437613 au
<S**2> : 0.9939
S( 1) --> V( 3) amplitude = 0.5432 alpha
S( 2) --> V( 8) amplitude = 0.8256 alpha
Excited state 20: excitation energy (eV) = 24.7957
Total energy for state 20: -0.08848746 au
<S**2> : 0.9932
S( 1) --> V( 8) amplitude = 0.8484 alpha
S( 2) --> V( 3) amplitude = 0.5055 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.83s
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System time 0.00s
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Wall time 1.48s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5068 -0.4932
-- Virtual --
0.2271 0.2622 0.4324 0.4711 0.4711 0.4857 0.4857 0.5660
1.1253 1.1309 1.7560 1.8141 1.8141 1.8373 1.8373 1.9347
2.0680 2.0680 2.0683 2.0683 2.0683 2.0683 2.0687 2.0687
2.0702 2.0905 3.0398 3.0764 4.3718 4.4197 4.4197 4.4427
4.4427 4.5508 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552
6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0553 6.0555
8.1210 8.1210 8.1212 8.1212 8.1212 8.1212 8.1213 8.1213
8.1215 8.1261 9.6284 9.6520 9.6742 9.6949 9.6949 9.7063
9.7063 9.7587 22.2581 22.6105
--------------------------------------------------------------
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 -2.6839 XY 0.0000 YY -2.6839
XZ -0.0000 YZ -0.0000 ZZ -2.7186
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 -3.3491 XXXY 0.0000 XXYY -1.1164
XYYY 0.0000 YYYY -3.3491 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -8.8931 XYZZ 0.0000 YYZZ -8.8931
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -50.1293
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:342021FriJan2216:45:342021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.4\\HF=-0.999713435\\@
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Total job time: 3.83s(wall), 2.79s(cpu)
Fri Jan 22 16:45:34 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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