loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

outputs D4h SF-TDDFT

Browse Source
This commit is contained in:
EnzoMonino 2021-04-15 09:12:36 +02:00
parent 70fa327b71
commit 0a4512c20c
50 changed files with 6995 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
D4h/spin-flip/EOM-SF-CCSD/q_chem
View File

@ -7,6 +7,6 @@
#g09 cbutadiene_opt.com #g09 cbutadiene_opt.com
qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp AVTZ/CBD_eom_sf_ccsd_avtz.log qchem AVQZ/CBD_eom_sf_ccsd_avqz.inp AVQZ/CBD_eom_sf_ccsd_avqz.log

31
D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

407
D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/CBD_sf_td_M06-2X_6_31G_d.log Normal file
View File

@ -0,0 +1,407 @@
Running Job 1 of 1 CBD_sf_td_M06-2X_6_31G_d.inp
qchem CBD_sf_td_M06-2X_6_31G_d.inp_36437.0 /mnt/beegfs/tmpdir/qchem36437/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_6_31G_d.inp_36437.0 /mnt/beegfs/tmpdir/qchem36437/
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 Wed Apr 14 12:42:02 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36437//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 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 6-31+G(d)
There are 28 shells and 80 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7221697530 4.06e-02
2 -154.5590117167 2.69e-03
3 -154.5724655382 2.09e-03
4 -154.5876833822 1.98e-04
5 -154.5878690705 3.13e-05
6 -154.5878753380 9.61e-06
7 -154.5878762020 1.67e-06
8 -154.5878762284 1.53e-07
9 -154.5878762289 1.56e-08
10 -154.5878762288 1.47e-09
11 -154.5878762289 1.36e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 30.07s wall 30.00s
<S^2> = 2.004235490
SCF energy in the final basis set = -154.5878762289
Total energy in the final basis set = -154.5878762289
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.009642 0.002051
2 0 10 0.001895 0.000241
3 0 10 0.000462 0.000114
4 2 8 0.000155 0.000045
5 4 6 0.000088 0.000021
6 4 6 0.000028 0.000007
7 8 2 0.000008 0.000002
8 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5533
Total energy for state 1: -154.60820972 au
<S**2> : 0.0463
S( 1) --> S( 1) amplitude = 0.6829 alpha
S( 2) --> S( 2) amplitude = -0.6829 alpha
Excited state 2: excitation energy (eV) = -0.4518
Total energy for state 2: -154.60447801 au
<S**2> : 2.0114
S( 1) --> S( 1) amplitude = 0.6905 alpha
S( 2) --> S( 2) amplitude = 0.6905 alpha
Excited state 3: excitation energy (eV) = 0.9228
Total energy for state 3: -154.55396472 au
<S**2> : 0.0112
S( 1) --> S( 2) amplitude = 0.6994 alpha
S( 2) --> S( 1) amplitude = 0.6994 alpha
Excited state 4: excitation energy (eV) = 1.0867
Total energy for state 4: -154.54794107 au
<S**2> : 0.0108
S( 1) --> S( 2) amplitude = -0.7000 alpha
S( 2) --> S( 1) amplitude = 0.7000 alpha
Excited state 5: excitation energy (eV) = 4.5352
Total energy for state 5: -154.42120904 au
<S**2> : 1.0090
S( 2) --> V( 1) amplitude = 0.9604 alpha
S( 2) --> V( 7) amplitude = 0.2199 alpha
Excited state 6: excitation energy (eV) = 4.5352
Total energy for state 6: -154.42120904 au
<S**2> : 1.0090
S( 1) --> V( 1) amplitude = 0.9604 alpha
S( 1) --> V( 7) amplitude = 0.2199 alpha
Excited state 7: excitation energy (eV) = 4.7176
Total energy for state 7: -154.41450694 au
<S**2> : 1.0121
S( 1) --> V( 2) amplitude = 0.6927 alpha
S( 2) --> V( 3) amplitude = 0.6927 alpha
Excited state 8: excitation energy (eV) = 4.7856
Total energy for state 8: -154.41200768 au
<S**2> : 1.0085
S( 1) --> V( 2) amplitude = 0.6941 alpha
S( 2) --> V( 3) amplitude = -0.6941 alpha
Excited state 9: excitation energy (eV) = 4.8978
Total energy for state 9: -154.40788549 au
<S**2> : 1.0069
S( 1) --> V( 3) amplitude = 0.6912 alpha
S( 2) --> V( 2) amplitude = 0.6912 alpha
Excited state 10: excitation energy (eV) = 4.9593
Total energy for state 10: -154.40562565 au
<S**2> : 1.0056
S( 1) --> V( 3) amplitude = -0.6920 alpha
S( 2) --> V( 2) amplitude = 0.6920 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 2.87s
System time 0.00s
Wall time 4.32s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.565 -10.564 -10.564 -10.564 -0.998 -0.740 -0.740 -0.605
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.598 -0.468 -0.460 -0.430 -0.430 -0.230 -0.230
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.036 0.036 0.040 0.054 0.081 0.092 0.093 0.115
4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 B2g 2 A2u 5 A1g
0.118 0.118 0.127 0.127 0.168 0.178 0.202 0.202
5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 2 B2u 6 Eu 6 Eu
0.234 0.240 0.262 0.262 0.308 0.336 0.336 0.371
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.630 0.647 0.719 0.719 0.735 0.735 0.756 0.756
3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.786 0.857 0.877 0.942 0.942 0.957 1.052 1.074
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.074 1.250 1.272 1.272 1.329 1.352 1.559 1.559
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.653 1.666 1.886 2.005 2.008 2.008 2.189 2.189
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.315 2.426 2.431 2.431 2.656 2.656 2.676 2.916
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.055
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.562 -10.561 -10.561 -10.561 -0.974 -0.715 -0.715 -0.590
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.584 -0.448 -0.418 -0.418 -0.378
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.040 -0.040 0.031 0.036 0.036 0.060 0.061 0.080
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.092 0.108 0.113 0.113 0.117 0.117 0.172 0.172
5 A1g 1 B2u 2 Eg 2 Eg 5 Eu 5 Eu 6 Eu 6 Eu
0.173 0.217 0.218 0.247 0.277 0.277 0.301 0.348
1 A2g 4 B1g 2 B2u 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.348 0.391 0.637 0.666 0.725 0.755 0.768 0.768
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.770 0.770 0.814 0.872 0.892 0.959 0.959 0.975
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.072 1.090 1.090 1.267 1.290 1.290 1.375 1.404
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.607 1.607 1.688 1.693 1.912 2.041 2.042 2.042
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu
2.232 2.232 2.357 2.472 2.481 2.481 2.703 2.703
5 Eg 5 Eg 1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu
2.713 2.985 3.096
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.217594 0.527479
2 C -0.217594 0.527479
3 C -0.217594 0.527479
4 C -0.217594 0.527479
5 H 0.217594 -0.027479
6 H 0.217594 -0.027479
7 H 0.217594 -0.027479
8 H 0.217594 -0.027479
--------------------------------------------------------
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 -21.8031 XY 0.0000 YY -21.8031
XZ 0.0000 YZ 0.0000 ZZ -27.5992
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 -111.1421 XXXY 0.0000 XXYY -45.9907
XYYY -0.0000 YYYY -111.1421 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.4689 XYZZ 0.0000 YYZZ -31.4689
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.8270
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1412:42:382021WedApr1412:42:382021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 35.18s(wall), 33.26s(cpu)
Wed Apr 14 12:42:38 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M06-2X_6_31G_d.inp CBD_sf_td_M06-2X_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d/slurm-1160555.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/M06-2X/6-31+G_d
input file: CBD_sf_td_M06-2X_6_31G_d.inp
output file: CBD_sf_td_M06-2X_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem36437
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem36437
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem36437
workdir0: /mnt/beegfs/tmpdir/qchem36437
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36437/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem36437.0 -- /mnt/beegfs/tmpdir/qchem36437.-1
rm -rf /mnt/beegfs/tmpdir/qchem36437

30
D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

433
D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/CBD_sf_td_M06-2X_avdz.log Normal file
View File

@ -0,0 +1,433 @@
Running Job 1 of 1 CBD_sf_td_M06-2X_avdz.inp
qchem CBD_sf_td_M06-2X_avdz.inp_36341.0 /mnt/beegfs/tmpdir/qchem36341/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avdz.inp_36341.0 /mnt/beegfs/tmpdir/qchem36341/
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 Wed Apr 14 12:42:02 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36341//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7708405664 2.63e-02
2 -154.5684650856 2.04e-03
3 -154.5826845799 1.71e-03
4 -154.6086420277 1.30e-04
5 -154.6088490311 2.08e-05
6 -154.6088558124 6.44e-06
7 -154.6088568125 1.15e-06
8 -154.6088568474 9.83e-08
9 -154.6088568490 1.24e-08
10 -154.6088568477 1.25e-09
11 -154.6088568441 4.82e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 58.93s wall 59.00s
<S^2> = 2.004682629
SCF energy in the final basis set = -154.6088568441
Total energy in the final basis set = -154.6088568441
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.007113 0.001546
2 0 10 0.001292 0.000175
3 0 10 0.000323 0.000058
4 2 8 0.000086 0.000026
5 4 6 0.000039 0.000010
6 5 5 0.000015 0.000005
7 9 1 0.000006 0.000002
8 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5380
Total energy for state 1: -154.62862731 au
<S**2> : 0.0466
S( 1) --> S( 1) amplitude = 0.6839 alpha
S( 2) --> S( 2) amplitude = -0.6839 alpha
Excited state 2: excitation energy (eV) = -0.4519
Total energy for state 2: -154.62546209 au
<S**2> : 2.0127
S( 1) --> S( 1) amplitude = 0.6914 alpha
S( 2) --> S( 2) amplitude = 0.6914 alpha
Excited state 3: excitation energy (eV) = 0.8811
Total energy for state 3: -154.57647739 au
<S**2> : 0.0137
S( 1) --> S( 2) amplitude = 0.6992 alpha
S( 2) --> S( 1) amplitude = 0.6992 alpha
Excited state 4: excitation energy (eV) = 1.0732
Total energy for state 4: -154.56941623 au
<S**2> : 0.0106
S( 1) --> S( 2) amplitude = -0.7002 alpha
S( 2) --> S( 1) amplitude = 0.7002 alpha
Excited state 5: excitation energy (eV) = 4.1675
Total energy for state 5: -154.45570517 au
<S**2> : 1.0079
S( 2) --> V( 1) amplitude = 0.9611 alpha
S( 2) --> V( 7) amplitude = 0.1669 alpha
S( 2) --> V( 14) amplitude = 0.1849 alpha
Excited state 6: excitation energy (eV) = 4.1675
Total energy for state 6: -154.45570517 au
<S**2> : 1.0079
S( 1) --> V( 1) amplitude = 0.9611 alpha
S( 1) --> V( 7) amplitude = 0.1669 alpha
S( 1) --> V( 14) amplitude = 0.1849 alpha
Excited state 7: excitation energy (eV) = 4.5761
Total energy for state 7: -154.44069001 au
<S**2> : 1.0115
S( 1) --> V( 2) amplitude = -0.6723 alpha
S( 1) --> V( 8) amplitude = -0.1643 alpha
S( 2) --> V( 3) amplitude = 0.6723 alpha
S( 2) --> V( 9) amplitude = -0.1643 alpha
Excited state 8: excitation energy (eV) = 4.6379
Total energy for state 8: -154.43841553 au
<S**2> : 1.0082
S( 1) --> V( 2) amplitude = 0.6764 alpha
S( 2) --> V( 3) amplitude = 0.6764 alpha
Excited state 9: excitation energy (eV) = 4.7421
Total energy for state 9: -154.43458801 au
<S**2> : 1.0068
S( 1) --> V( 3) amplitude = 0.6739 alpha
S( 1) --> V( 9) amplitude = -0.1875 alpha
S( 2) --> V( 2) amplitude = -0.6739 alpha
S( 2) --> V( 8) amplitude = -0.1875 alpha
Excited state 10: excitation energy (eV) = 4.7967
Total energy for state 10: -154.43258140 au
<S**2> : 1.0057
S( 1) --> V( 3) amplitude = 0.6773 alpha
S( 1) --> V( 9) amplitude = -0.1702 alpha
S( 2) --> V( 2) amplitude = 0.6773 alpha
S( 2) --> V( 8) amplitude = 0.1702 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 17.48s
System time 0.00s
Wall time 18.60s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.568 -10.568 -10.568 -10.567 -0.997 -0.739 -0.739 -0.603
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.596 -0.468 -0.461 -0.427 -0.427 -0.231 -0.231
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.001 0.010 0.010 0.029 0.074 0.076 0.076 0.087
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 1 B2u 5 A1g
0.087 0.087 0.103 0.103 0.117 0.121 0.121 0.133
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.146 0.147 0.211 0.211 0.225 0.235 0.235 0.275
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.301 0.312 0.327 0.329 0.329 0.339 0.375 0.383
6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 8 A1g 1 B1u
0.384 0.384 0.438 0.440 0.451 0.451 0.496 0.496
3 Eg 3 Eg 9 A1g 3 B2u 10 Eu 10 Eu 11 Eu 11 Eu
0.511 0.519 0.519 0.526 0.541 0.560 0.560 0.589
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.618 0.623 0.647 0.647 0.658 0.737 0.737 0.747
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g
0.751 0.760 0.873 0.873 0.878 0.892 0.892 0.904
1 A1u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g
0.954 0.954 1.024 1.118 1.154 1.174 1.215 1.238
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.278 1.314 1.314 1.369 1.427 1.427 1.436 1.502
6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g
1.515 1.533 1.533 1.542 1.631 1.631 1.648 1.648
12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.712 1.794 1.818 1.818 1.910 1.960 2.002 2.033
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.033 2.042 2.064 2.064 2.110 2.355 2.429 2.442
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.442 2.461 2.540 2.540 2.712 3.156 3.343 3.343
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.098
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.566 -10.565 -10.565 -10.565 -0.974 -0.714 -0.714 -0.589
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.582 -0.447 -0.416 -0.416 -0.381
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.042 -0.042 0.006 0.019 0.019 0.039 0.053 0.071
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.077 0.090 0.090 0.101 0.101 0.102 0.119 0.125
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 4 B1g 6 A1g
0.125 0.125 0.156 0.179 0.179 0.195 0.232 0.247
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.247 0.260 0.291 0.304 0.338 0.338 0.338 0.342
8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
0.375 0.375 0.375 0.380 0.436 0.443 0.465 0.465
8 A1g 3 Eg 3 Eg 1 B1u 9 A1g 3 B2u 10 Eu 10 Eu
0.489 0.489 0.510 0.510 0.527 0.531 0.553 0.553
11 Eu 11 Eu 4 Eg 4 Eg 3 A2g 10 A1g 12 Eu 12 Eu
0.557 0.579 0.615 0.622 0.648 0.648 0.690 0.711
7 B1g 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u
0.725 0.726 0.726 0.754 0.879 0.879 0.884 0.899
9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
0.899 0.918 0.945 0.945 1.022 1.108 1.142 1.177
6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.206 1.257 1.289 1.310 1.310 1.389 1.429 1.429
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu
1.451 1.509 1.522 1.527 1.539 1.539 1.653 1.653
6 B2g 12 B1g 14 A1g 5 A2g 7 Eg 7 Eg 18 Eu 18 Eu
1.667 1.667 1.717 1.807 1.830 1.830 1.915 1.999
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.022 2.051 2.051 2.060 2.083 2.083 2.126 2.370
2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.450 2.463 2.463 2.477 2.564 2.564 2.737 3.175
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.357 3.357 4.097
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.401401 0.521653
2 C 0.401401 0.521653
3 C 0.401401 0.521653
4 C 0.401401 0.521653
5 H -0.401401 -0.021653
6 H -0.401401 -0.021653
7 H -0.401401 -0.021653
8 H -0.401401 -0.021653
--------------------------------------------------------
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 -21.8181 XY -0.0000 YY -21.8181
XZ -0.0000 YZ -0.0000 ZZ -27.4098
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 -109.8493 XXXY -0.0000 XXYY -46.6522
XYYY -0.0000 YYYY -109.8493 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.8684 XYZZ -0.0000 YYZZ -30.8684
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -35.3865
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:43:202021WedApr1412:43:202021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 78.21s(wall), 76.59s(cpu)
Wed Apr 14 12:43:20 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M06-2X_avdz.inp CBD_sf_td_M06-2X_avdz.log

49
D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ/slurm-1160556.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/M06-2X/AVDZ
input file: CBD_sf_td_M06-2X_avdz.inp
output file: CBD_sf_td_M06-2X_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem36341
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem36341
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem36341
workdir0: /mnt/beegfs/tmpdir/qchem36341
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36341/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem36341.0 -- /mnt/beegfs/tmpdir/qchem36341.-1
rm -rf /mnt/beegfs/tmpdir/qchem36341

30
D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

625
D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/CBD_sf_td_M06-2X_avqz.log Normal file
View File

@ -0,0 +1,625 @@
Running Job 1 of 1 CBD_sf_td_M06-2X_avqz.inp
qchem CBD_sf_td_M06-2X_avqz.inp_36835.0 /mnt/beegfs/tmpdir/qchem36835/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avqz.inp_36835.0 /mnt/beegfs/tmpdir/qchem36835/
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 Wed Apr 14 12:43:44 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36835//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 3.302E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7802037015 6.79e-03
2 -154.6076541970 6.09e-04
3 -154.6232825393 4.88e-04
4 -154.6528136628 5.34e-05
5 -154.6531990877 7.91e-06
6 -154.6532107402 2.38e-06
7 -154.6532120609 5.59e-07
8 -154.6532121522 1.00e-07
9 -154.6532121562 8.68e-09
10 -154.6532121552 1.29e-09
11 -154.6532121540 1.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1166.15s wall 1167.00s
<S^2> = 2.005217366
SCF energy in the final basis set = -154.6532121540
Total energy in the final basis set = -154.6532121540
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.003485 0.000763
2 0 10 0.000657 0.000087
3 0 10 0.000169 0.000029
4 2 8 0.000047 0.000012
5 6 4 0.000021 0.000007
6 6 4 0.000010 0.000003
7 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.4847
Total energy for state 1: -154.67102565 au
<S**2> : 0.0474
S( 1) --> S( 1) amplitude = 0.6841 alpha
S( 2) --> S( 2) amplitude = -0.6841 alpha
Excited state 2: excitation energy (eV) = -0.4055
Total energy for state 2: -154.66811438 au
<S**2> : 2.0137
S( 1) --> S( 1) amplitude = 0.6916 alpha
S( 2) --> S( 2) amplitude = 0.6916 alpha
Excited state 3: excitation energy (eV) = 0.9231
Total energy for state 3: -154.61928991 au
<S**2> : 0.0152
S( 1) --> S( 2) amplitude = 0.6992 alpha
S( 2) --> S( 1) amplitude = 0.6992 alpha
Excited state 4: excitation energy (eV) = 1.1221
Total energy for state 4: -154.61197632 au
<S**2> : 0.0119
S( 1) --> S( 2) amplitude = -0.7003 alpha
S( 2) --> S( 1) amplitude = 0.7003 alpha
Excited state 5: excitation energy (eV) = 4.2251
Total energy for state 5: -154.49794254 au
<S**2> : 1.0085
S( 2) --> V( 1) amplitude = 0.9439 alpha
S( 2) --> V( 7) amplitude = -0.2138 alpha
S( 2) --> V( 12) amplitude = 0.2092 alpha
Excited state 6: excitation energy (eV) = 4.2251
Total energy for state 6: -154.49794254 au
<S**2> : 1.0085
S( 1) --> V( 1) amplitude = 0.9439 alpha
S( 1) --> V( 7) amplitude = -0.2138 alpha
S( 1) --> V( 12) amplitude = 0.2092 alpha
Excited state 7: excitation energy (eV) = 4.6073
Total energy for state 7: -154.48389792 au
<S**2> : 1.0119
S( 1) --> V( 2) amplitude = -0.6536 alpha
S( 1) --> V( 8) amplitude = 0.2289 alpha
S( 2) --> V( 3) amplitude = 0.6536 alpha
S( 2) --> V( 9) amplitude = 0.2289 alpha
Excited state 8: excitation energy (eV) = 4.6676
Total energy for state 8: -154.48167987 au
<S**2> : 1.0088
S( 1) --> V( 2) amplitude = 0.6587 alpha
S( 1) --> V( 8) amplitude = -0.2143 alpha
S( 2) --> V( 3) amplitude = 0.6587 alpha
S( 2) --> V( 9) amplitude = 0.2143 alpha
Excited state 9: excitation energy (eV) = 4.7681
Total energy for state 9: -154.47798685 au
<S**2> : 1.0074
S( 1) --> V( 3) amplitude = 0.6578 alpha
S( 1) --> V( 9) amplitude = 0.2334 alpha
S( 2) --> V( 2) amplitude = -0.6578 alpha
S( 2) --> V( 8) amplitude = 0.2334 alpha
Excited state 10: excitation energy (eV) = 4.8214
Total energy for state 10: -154.47603007 au
<S**2> : 1.0062
S( 1) --> V( 3) amplitude = 0.6622 alpha
S( 1) --> V( 9) amplitude = 0.2188 alpha
S( 2) --> V( 2) amplitude = 0.6622 alpha
S( 2) --> V( 8) amplitude = -0.2188 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5118.68s
System time 0.00s
Wall time 5124.29s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.559 -10.558 -10.558 -10.558 -0.997 -0.740 -0.740 -0.604
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.597 -0.469 -0.463 -0.429 -0.429 -0.233 -0.233
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.003 0.006 0.006 0.024 0.042 0.047 0.057 0.057
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 A1g 2 Eg
0.057 0.066 0.067 0.067 0.085 0.085 0.088 0.089
2 Eg 1 B2u 5 Eu 5 Eu 6 Eu 6 Eu 4 B1g 6 A1g
0.101 0.113 0.160 0.160 0.164 0.170 0.170 0.183
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.191 0.194 0.206 0.216 0.223 0.223 0.230 0.230
3 B2g 5 B1g 8 A1g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg
0.238 0.254 0.254 0.260 0.263 0.276 0.294 0.294
1 B1u 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 10 Eu 10 Eu
0.294 0.302 0.309 0.309 0.317 0.338 0.338 0.339
4 A2u 10 A1g 11 Eu 11 Eu 4 B2g 12 Eu 12 Eu 4 B2u
0.352 0.355 0.367 0.367 0.368 0.368 0.378 0.400
7 B1g 1 A1u 13 Eu 13 Eu 5 Eg 5 Eg 3 A2g 5 A2u
0.415 0.417 0.421 0.421 0.427 0.452 0.456 0.481
4 A2g 8 B1g 14 Eu 14 Eu 9 B1g 11 A1g 5 B2g 15 Eu
0.481 0.508 0.508 0.509 0.563 0.565 0.567 0.582
15 Eu 6 Eg 6 Eg 12 A1g 6 A2u 2 B1u 5 B2u 16 Eu
0.582 0.590 0.592 0.592 0.601 0.619 0.650 0.658
16 Eu 10 B1g 7 Eg 7 Eg 13 A1g 5 A2g 14 A1g 17 Eu
0.658 0.672 0.672 0.685 0.703 0.713 0.713 0.713
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu 18 Eu 7 A2u
0.727 0.755 0.759 0.759 0.762 0.774 0.780 0.804
15 A1g 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 2 A1u
0.831 0.831 0.850 0.850 0.884 0.884 0.888 0.898
20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu 8 A2u 10 Eg
0.898 0.906 0.933 0.942 0.966 0.971 0.971 1.007
10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 7 A2g
1.015 1.022 1.036 1.045 1.051 1.051 1.057 1.057
17 A1g 8 B2g 7 B2u 3 A1u 23 Eu 23 Eu 24 Eu 24 Eu
1.073 1.073 1.109 1.119 1.132 1.134 1.165 1.179
11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g 8 B2u 10 A2u
1.179 1.179 1.209 1.209 1.225 1.236 1.258 1.280
25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 16 B1g
1.292 1.292 1.351 1.358 1.358 1.395 1.395 1.395
13 Eg 13 Eg 9 B2u 26 Eu 26 Eu 14 Eg 14 Eg 27 Eu
1.395 1.460 1.485 1.488 1.512 1.512 1.522 1.528
27 Eu 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu 4 A1u 20 A1g
1.544 1.573 1.573 1.586 1.613 1.652 1.681 1.683
10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u
1.690 1.697 1.697 1.698 1.711 1.711 1.759 1.759
10 A2g 30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 15 Eg 15 Eg
1.759 1.768 1.874 1.874 1.878 1.878 1.892 1.908
22 A1g 11 B2g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.908 1.922 1.928 1.928 1.931 1.931 1.938 1.954
17 Eg 12 B2g 6 B1u 11 B2u 33 Eu 33 Eu 13 A2u 24 A1g
1.963 1.977 1.979 1.999 2.006 2.026 2.039 2.063
20 B1g 5 A1u 25 A1g 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg
2.063 2.108 2.108 2.114 2.118 2.128 2.128 2.161
18 Eg 19 Eg 19 Eg 14 B2g 12 B2u 34 Eu 34 Eu 35 Eu
2.161 2.179 2.216 2.226 2.226 2.239 2.240 2.240
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 26 A1g 20 Eg 20 Eg
2.248 2.260 2.260 2.277 2.277 2.283 2.285 2.332
22 B1g 21 Eg 21 Eg 37 Eu 37 Eu 13 B2u 16 A2u 38 Eu
2.332 2.369 2.369 2.377 2.444 2.444 2.449 2.461
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
2.461 2.468 2.529 2.529 2.548 2.549 2.583 2.584
39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u 15 B2g 23 Eg
2.584 2.600 2.631 2.636 2.636 2.648 2.668 2.683
23 Eg 15 B2u 7 A1u 41 Eu 41 Eu 17 A2u 28 A1g 14 A2g
2.691 2.729 2.841 2.850 2.860 2.861 2.886 2.886
24 B1g 16 B2g 25 B1g 17 B2g 15 A2g 29 A1g 42 Eu 42 Eu
2.904 2.907 2.907 2.932 2.967 3.005 3.005 3.031
16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.050 3.050 3.215 3.221 3.221 3.230 3.230 3.238
44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 45 Eu 45 Eu 31 A1g
3.303 3.360 3.370 3.370 3.385 3.413 3.413 3.468
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.468 3.492 3.492 3.524 3.543 3.549 3.627 3.646
47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 10 B1u 19 A2u
3.655 3.655 3.694 3.710 3.744 3.744 3.751 3.763
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 29 B1g 50 Eu
3.763 3.808 3.871 3.947 3.947 3.964 4.004 4.004
50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g 29 Eg 29 Eg
4.027 4.060 4.082 4.101 4.101 4.151 4.192 4.201
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
4.309 4.309 4.328 4.333 4.337 4.401 4.401 4.550
30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu 52 Eu 53 Eu
4.550 4.554 4.682 4.698 4.698 4.713 4.866 4.891
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
4.988 4.988 5.089 5.189 5.206 5.211 5.298 5.300
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 37 A1g 21 A2u
5.408 5.437 5.458 5.595 5.595 5.606 5.606 5.639
21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg 31 Eg 32 Eg
5.639 5.678 5.767 5.851 5.880 5.913 5.913 5.914
32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu 57 Eu 21 B2u
5.936 5.945 5.945 5.970 5.971 5.971 6.044 6.044
24 A2u 33 Eg 33 Eg 23 B2g 58 Eu 58 Eu 34 Eg 34 Eg
6.078 6.081 6.150 6.150 6.180 6.195 6.208 6.222
13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g 22 B2u
6.226 6.248 6.248 6.261 6.261 6.273 6.273 6.350
25 A2u 35 Eg 35 Eg 36 Eg 36 Eg 60 Eu 60 Eu 23 B2u
6.361 6.396 6.416 6.416 6.477 6.485 6.485 6.532
36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.555 6.555 6.557 6.580 6.639 6.685 6.685 6.743
62 Eu 62 Eu 25 B2g 41 A1g 12 A1u 63 Eu 63 Eu 26 A2u
6.771 6.771 6.773 6.814 6.840 6.840 6.972 6.972
38 Eg 38 Eg 23 A2g 37 B1g 64 Eu 64 Eu 39 Eg 39 Eg
6.974 6.999 7.008 7.024 7.137 7.137 7.239 7.239
38 B1g 27 A2u 24 B2u 42 A1g 40 Eg 40 Eg 65 Eu 65 Eu
7.270 7.300 7.350 7.350 7.375 7.460 7.504 7.516
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2u 26 B2g
7.529 7.604 7.604 7.682 7.706 7.746 7.746 7.766
43 A1g 67 Eu 67 Eu 14 A1u 15 B1u 68 Eu 68 Eu 41 Eg
7.766 7.804 7.975 7.995 8.048 8.100 8.106 8.106
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.182 8.182 8.210 8.231 8.300 8.312 8.312 8.381
69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 26 A2g
8.387 8.430 8.480 8.480 8.596 8.596 8.655 8.704
42 B1g 45 A1g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
8.808 8.888 8.901 8.901 8.917 8.932 8.939 8.939
46 A1g 28 B2g 44 Eg 44 Eg 15 A1u 27 A2g 72 Eu 72 Eu
9.000 9.035 9.035 9.092 9.153 9.153 9.323 9.419
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.454 9.473 9.502 9.551 9.565 9.565 9.600 9.829
29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu 28 A2g 75 Eu
9.829 9.944 9.944 10.081 10.081 10.179 10.198 10.352
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.462 10.623 10.623 10.830 10.994 11.076 11.076 11.858
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
11.992 12.577 12.577 13.441 24.974 25.128 25.162 25.162
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.556 -10.555 -10.555 -10.555 -0.973 -0.714 -0.714 -0.590
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.583 -0.449 -0.417 -0.417 -0.384
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.043 -0.043 0.003 0.015 0.015 0.033 0.038 0.054
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.057 0.069 0.069 0.078 0.078 0.088 0.090 0.092
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 1 B2u
0.094 0.094 0.125 0.146 0.146 0.157 0.168 0.176
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 3 A2u
0.178 0.178 0.190 0.192 0.204 0.205 0.219 0.221
8 Eu 8 Eu 1 B1u 3 B2g 8 A1g 5 B1g 6 B1g 3 Eg
0.221 0.230 0.230 0.239 0.239 0.261 0.268 0.281
3 Eg 9 Eu 9 Eu 4 Eg 4 Eg 2 A2g 9 A1g 4 A2u
0.284 0.296 0.296 0.302 0.305 0.322 0.322 0.332
3 B2u 10 Eu 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu
0.332 0.334 0.339 0.339 0.347 0.363 0.367 0.367
12 Eu 4 B2u 5 Eg 5 Eg 1 A1u 7 B1g 13 Eu 13 Eu
0.395 0.399 0.402 0.419 0.419 0.430 0.432 0.433
3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 11 A1g 4 A2g 9 B1g
0.457 0.477 0.477 0.486 0.506 0.506 0.551 0.570
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
0.575 0.580 0.580 0.590 0.590 0.596 0.599 0.625
5 B2u 7 Eg 7 Eg 16 Eu 16 Eu 13 A1g 10 B1g 5 A2g
0.636 0.651 0.651 0.651 0.651 0.674 0.676 0.699
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 6 B2g 11 B1g 18 Eu
0.699 0.709 0.715 0.737 0.743 0.743 0.744 0.754
18 Eu 7 A2u 15 A1g 3 B1u 19 Eu 19 Eu 6 B2u 7 B2g
0.759 0.789 0.819 0.819 0.838 0.838 0.855 0.855
12 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.856 0.856 0.861 0.888 0.899 0.909 0.942 0.942
10 Eg 10 Eg 8 A2u 16 A1g 6 A2g 13 B1g 22 Eu 22 Eu
0.947 0.975 1.010 1.010 1.010 1.014 1.039 1.039
14 B1g 3 A1u 7 B2u 7 A2g 17 A1g 8 B2g 11 Eg 11 Eg
1.039 1.039 1.051 1.051 1.091 1.106 1.110 1.111
23 Eu 23 Eu 24 Eu 24 Eu 4 B1u 8 B2u 18 A1g 9 A2u
1.121 1.143 1.143 1.163 1.163 1.163 1.208 1.210
15 B1g 25 Eu 25 Eu 12 Eg 12 Eg 10 A2u 8 A2g 9 B2g
1.213 1.242 1.242 1.260 1.280 1.339 1.339 1.368
19 A1g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
1.368 1.379 1.379 1.417 1.456 1.472 1.474 1.474
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 4 A1u 28 Eu 28 Eu
1.486 1.504 1.510 1.564 1.564 1.588 1.596 1.613
11 A2u 10 B2u 20 A1g 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g
1.662 1.665 1.665 1.674 1.676 1.686 1.695 1.695
5 B1u 30 Eu 30 Eu 19 B1g 12 A2u 10 A2g 31 Eu 31 Eu
1.737 1.737 1.750 1.755 1.857 1.857 1.877 1.877
15 Eg 15 Eg 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu
1.888 1.891 1.891 1.914 1.923 1.923 1.925 1.927
23 A1g 17 Eg 17 Eg 6 B1u 11 B2u 13 A2u 20 B1g 12 B2g
1.931 1.931 1.933 1.948 1.960 1.969 2.001 2.020
33 Eu 33 Eu 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u
2.033 2.037 2.037 2.067 2.103 2.103 2.104 2.104
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 34 Eu 34 Eu
2.112 2.150 2.150 2.183 2.184 2.184 2.215 2.221
14 B2g 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 26 A1g
2.232 2.244 2.244 2.253 2.253 2.258 2.258 2.264
22 B1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.295 2.332 2.332 2.335 2.335 2.358 2.413 2.437
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 23 B1g
2.444 2.455 2.455 2.460 2.493 2.493 2.532 2.546
27 A1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g
2.551 2.551 2.569 2.572 2.588 2.630 2.635 2.635
23 Eg 23 Eg 15 B2g 15 B2u 7 A1u 24 B1g 41 Eu 41 Eu
2.645 2.669 2.680 2.689 2.839 2.843 2.857 2.857
17 A2u 28 A1g 14 A2g 16 B2g 25 B1g 15 A2g 29 A1g 42 Eu
2.857 2.862 2.875 2.887 2.887 2.924 2.966 3.000
42 Eu 17 B2g 16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg
3.000 3.015 3.053 3.053 3.222 3.222 3.225 3.234
24 Eg 26 B1g 44 Eu 44 Eu 45 Eu 45 Eu 9 B1u 25 Eg
3.234 3.246 3.292 3.365 3.369 3.391 3.391 3.425
25 Eg 31 A1g 27 B1g 8 A1u 18 B2g 46 Eu 46 Eu 26 Eg
3.425 3.476 3.476 3.504 3.504 3.520 3.533 3.544
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.629 3.652 3.663 3.663 3.707 3.714 3.735 3.735
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.741 3.780 3.780 3.847 3.875 3.950 3.950 3.962
29 B1g 50 Eu 50 Eu 18 B2u 30 B1g 28 Eg 28 Eg 17 A2g
3.992 3.992 4.053 4.084 4.089 4.121 4.121 4.154
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.191 4.221 4.323 4.323 4.329 4.353 4.385 4.412
10 A1u 34 A1g 30 Eg 30 Eg 19 B2u 35 A1g 18 A2g 52 Eu
4.412 4.572 4.572 4.573 4.688 4.741 4.741 4.758
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
4.861 4.905 5.007 5.007 5.108 5.207 5.269 5.283
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.356 5.378 5.461 5.493 5.550 5.674 5.674 5.677
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 56 Eu 56 Eu 31 Eg
5.677 5.715 5.715 5.771 5.851 5.920 5.961 5.973
31 Eg 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 38 A1g 57 Eu
5.973 5.994 5.994 6.003 6.004 6.019 6.034 6.034
57 Eu 33 Eg 33 Eg 24 A2u 21 B2u 23 B2g 58 Eu 58 Eu
6.125 6.125 6.157 6.176 6.230 6.239 6.244 6.244
34 Eg 34 Eg 35 B1g 13 B1u 21 A2g 24 B2g 59 Eu 59 Eu
6.253 6.258 6.269 6.285 6.285 6.330 6.330 6.345
22 B2u 25 A2u 39 A1g 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.345 6.358 6.464 6.464 6.464 6.500 6.523 6.523
36 Eg 23 B2u 61 Eu 61 Eu 36 B1g 14 B1u 37 Eg 37 Eg
6.553 6.567 6.589 6.614 6.614 6.627 6.706 6.768
40 A1g 22 A2g 25 B2g 62 Eu 62 Eu 41 A1g 12 A1u 63 Eu
6.768 6.811 6.853 6.853 6.856 6.892 6.927 6.927
63 Eu 26 A2u 38 Eg 38 Eg 23 A2g 37 B1g 64 Eu 64 Eu
7.053 7.081 7.081 7.087 7.093 7.117 7.242 7.242
38 B1g 39 Eg 39 Eg 24 B2u 42 A1g 27 A2u 40 Eg 40 Eg
7.316 7.316 7.345 7.405 7.416 7.416 7.495 7.505
65 Eu 65 Eu 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g
7.534 7.570 7.623 7.647 7.647 7.771 7.771 7.772
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 68 Eu 68 Eu 14 A1u
7.777 7.867 7.870 7.870 7.997 8.015 8.064 8.116
15 B1u 40 B1g 41 Eg 41 Eg 27 B2g 28 A2u 44 A1g 25 A2g
8.122 8.122 8.229 8.229 8.229 8.316 8.418 8.418
42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 43 Eg 43 Eg
8.433 8.438 8.458 8.482 8.513 8.513 8.619 8.619
26 A2g 28 B2u 42 B1g 45 A1g 70 Eu 70 Eu 71 Eu 71 Eu
8.669 8.714 8.846 8.918 8.918 8.924 8.944 8.952
16 B1u 43 B1g 46 A1g 44 Eg 44 Eg 28 B2g 27 A2g 15 A1u
8.972 8.972 9.075 9.075 9.075 9.189 9.218 9.218
72 Eu 72 Eu 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.364 9.465 9.514 9.552 9.592 9.603 9.640 9.640
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 29 B2g 74 Eu 74 Eu
9.693 9.880 9.880 10.051 10.051 10.121 10.121 10.219
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.232 10.379 10.508 10.670 10.670 10.965 11.065 11.126
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.126 11.925 12.117 12.700 12.700 13.545 25.011 25.161
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.194 25.194
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -1.099329 0.175223
2 C -1.099329 0.175223
3 C -1.099329 0.175223
4 C -1.099329 0.175223
5 H 1.099329 0.324777
6 H 1.099329 0.324777
7 H 1.099329 0.324777
8 H 1.099329 0.324777
--------------------------------------------------------
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 -21.8474 XY 0.0000 YY -21.8474
XZ -0.0000 YZ -0.0000 ZZ -27.3069
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 -110.4946 XXXY 0.0000 XXYY -46.0069
XYYY 0.0000 YYYY -110.4946 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -30.7464 XYZZ -0.0000 YYZZ -30.7464
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4295
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1414:28:412021WedApr1414:28:412021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 6297.58s(wall), 6290.56s(cpu)
Wed Apr 14 14:28:41 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M06-2X_avqz.inp CBD_sf_td_M06-2X_avqz.log

49
D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ/slurm-1160558.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/M06-2X/AVQZ
input file: CBD_sf_td_M06-2X_avqz.inp
output file: CBD_sf_td_M06-2X_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem36835
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem36835
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem36835
workdir0: /mnt/beegfs/tmpdir/qchem36835
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36835/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem36835.0 -- /mnt/beegfs/tmpdir/qchem36835.-1
rm -rf /mnt/beegfs/tmpdir/qchem36835

30
D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

514
D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/CBD_sf_td_M06-2X_avtz.log Normal file
View File

@ -0,0 +1,514 @@
Running Job 1 of 1 CBD_sf_td_M06-2X_avtz.inp
qchem CBD_sf_td_M06-2X_avtz.inp_36637.0 /mnt/beegfs/tmpdir/qchem36637/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M06-2X_avtz.inp_36637.0 /mnt/beegfs/tmpdir/qchem36637/
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 Wed Apr 14 12:42:41 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36637//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-M06-2X
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = M06-2X
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X
Correlation: 1.0000 M06-2X
Using SG-3 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7763098118 1.23e-02
2 -154.5988823775 1.07e-03
3 -154.6140525542 8.88e-04
4 -154.6440584641 7.95e-05
5 -154.6443546413 1.30e-05
6 -154.6443645461 3.68e-06
7 -154.6443657450 7.70e-07
8 -154.6443658364 8.47e-08
9 -154.6443658093 9.92e-09
10 -154.6443657728 2.30e-09
11 -154.6443657875 1.73e-09
12 -154.6443658022 2.25e-09
13 -154.6443657885 2.22e-09
14 -154.6443658183 3.77e-09
15 -154.6443658217 2.57e-09
16 -154.6443658338 3.39e-09
17 -154.6443658003 6.24e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 323.53s wall 325.00s
<S^2> = 2.005238610
SCF energy in the final basis set = -154.6443658003
Total energy in the final basis set = -154.6443658003
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.004768 0.001036
2 0 10 0.000876 0.000118
3 0 10 0.000224 0.000039
4 2 8 0.000062 0.000016
5 5 5 0.000029 0.000008
6 6 4 0.000012 0.000004
7 10 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.4602
Total energy for state 1: -154.66127918 au
<S**2> : 0.0471
S( 1) --> S( 1) amplitude = 0.6838 alpha
S( 2) --> S( 2) amplitude = 0.6838 alpha
Excited state 2: excitation energy (eV) = -0.3821
Total energy for state 2: -154.65840904 au
<S**2> : 2.0140
S( 1) --> S( 1) amplitude = -0.6912 alpha
S( 2) --> S( 2) amplitude = 0.6912 alpha
Excited state 3: excitation energy (eV) = 0.9433
Total energy for state 3: -154.60970126 au
<S**2> : 0.0153
S( 1) --> S( 2) amplitude = 0.6990 alpha
S( 2) --> S( 1) amplitude = -0.6990 alpha
Excited state 4: excitation energy (eV) = 1.1421
Total energy for state 4: -154.60239261 au
<S**2> : 0.0120
S( 1) --> S( 2) amplitude = 0.7001 alpha
S( 2) --> S( 1) amplitude = 0.7001 alpha
Excited state 5: excitation energy (eV) = 4.2083
Total energy for state 5: -154.48971526 au
<S**2> : 1.0085
S( 1) --> V( 1) amplitude = 0.1559 alpha
S( 2) --> V( 1) amplitude = 0.9394 alpha
S( 2) --> V( 7) amplitude = -0.1843 alpha
S( 2) --> V( 14) amplitude = 0.2022 alpha
Excited state 6: excitation energy (eV) = 4.2083
Total energy for state 6: -154.48971526 au
<S**2> : 1.0085
S( 1) --> V( 1) amplitude = 0.9394 alpha
S( 1) --> V( 7) amplitude = -0.1843 alpha
S( 1) --> V( 14) amplitude = 0.2022 alpha
S( 2) --> V( 1) amplitude = -0.1559 alpha
Excited state 7: excitation energy (eV) = 4.6102
Total energy for state 7: -154.47494483 au
<S**2> : 1.0120
S( 1) --> V( 2) amplitude = 0.6640 alpha
S( 1) --> V( 8) amplitude = 0.1961 alpha
S( 2) --> V( 3) amplitude = 0.6640 alpha
S( 2) --> V( 9) amplitude = -0.1961 alpha
Excited state 8: excitation energy (eV) = 4.6713
Total energy for state 8: -154.47269818 au
<S**2> : 1.0088
S( 1) --> V( 2) amplitude = 0.6684 alpha
S( 1) --> V( 8) amplitude = 0.1800 alpha
S( 2) --> V( 3) amplitude = -0.6684 alpha
S( 2) --> V( 9) amplitude = 0.1800 alpha
Excited state 9: excitation energy (eV) = 4.7726
Total energy for state 9: -154.46897571 au
<S**2> : 1.0074
S( 1) --> V( 3) amplitude = 0.6669 alpha
S( 1) --> V( 9) amplitude = -0.2090 alpha
S( 2) --> V( 2) amplitude = 0.6669 alpha
S( 2) --> V( 8) amplitude = 0.2090 alpha
Excited state 10: excitation energy (eV) = 4.8265
Total energy for state 10: -154.46699498 au
<S**2> : 1.0063
S( 1) --> V( 3) amplitude = -0.6707 alpha
S( 1) --> V( 9) amplitude = 0.1932 alpha
S( 2) --> V( 2) amplitude = 0.6707 alpha
S( 2) --> V( 8) amplitude = 0.1932 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 343.31s
System time 0.00s
Wall time 345.90s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.560 -10.559 -10.559 -10.558 -0.998 -0.740 -0.740 -0.604
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.597 -0.469 -0.464 -0.428 -0.428 -0.233 -0.233
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
-0.002 0.008 0.008 0.025 0.058 0.059 0.069 0.070
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 A1g 1 B2u
0.075 0.075 0.075 0.075 0.097 0.100 0.100 0.106
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.115 0.128 0.175 0.175 0.185 0.197 0.197 0.220
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.226 0.240 0.252 0.265 0.265 0.268 0.278 0.278
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g 3 Eg 3 Eg
0.294 0.295 0.318 0.340 0.340 0.342 0.344 0.344
2 A2g 1 B1u 9 A1g 10 Eu 10 Eu 3 B2u 4 Eg 4 Eg
0.365 0.378 0.378 0.401 0.401 0.401 0.411 0.420
10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 B2g 4 A2u
0.421 0.437 0.437 0.442 0.454 0.503 0.507 0.511
3 A2g 13 Eu 13 Eu 4 B2u 5 A2u 8 B1g 1 A1u 5 Eg
0.511 0.516 0.574 0.592 0.592 0.597 0.624 0.653
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
0.657 0.657 0.667 0.667 0.704 0.738 0.742 0.742
15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.782 0.787 0.805 0.813 0.834 0.836 0.836 0.838
2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 17 Eu 17 Eu 7 Eg
0.838 0.869 0.879 0.900 0.918 0.918 0.952 0.952
7 Eg 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.956 0.991 0.991 0.996 1.023 1.025 1.032 1.056
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
1.067 1.067 1.069 1.099 1.099 1.135 1.140 1.140
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.161 1.161 1.200 1.212 1.244 1.270 1.295 1.295
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
1.301 1.307 1.373 1.373 1.379 1.405 1.414 1.435
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.435 1.508 1.538 1.546 1.546 1.552 1.622 1.631
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.631 1.660 1.677 1.677 1.695 1.699 1.766 1.786
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
1.786 1.790 1.790 1.803 1.870 1.873 1.873 1.906
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
1.924 1.983 2.017 2.017 2.052 2.052 2.143 2.177
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.181 2.186 2.186 2.351 2.386 2.435 2.480 2.602
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.602 2.662 2.663 2.812 2.820 2.831 2.831 2.900
30 Eu 21 A1g 20 B1g 12 A2u 22 A1g 15 Eg 15 Eg 5 B1u
2.907 2.910 2.936 2.966 2.966 3.051 3.080 3.080
13 A2u 11 B2g 11 B2u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.142 3.142 3.175 3.209 3.239 3.245 3.262 3.271
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 6 B1u 17 Eg
3.271 3.285 3.285 3.412 3.424 3.424 3.466 3.466
17 Eg 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
3.474 3.515 3.583 3.587 3.587 3.600 3.602 3.613
24 A1g 22 B1g 25 A1g 19 Eg 19 Eg 5 A1u 12 B2u 35 Eu
3.613 3.663 3.663 3.685 3.763 3.801 3.808 3.808
35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 20 Eg 20 Eg
3.852 3.881 3.881 3.933 3.933 3.943 3.976 4.005
12 A2g 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u
4.103 4.183 4.183 4.206 4.206 4.236 4.270 4.299
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.355 4.355 4.400 4.467 4.583 4.583 4.593 4.654
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.662 4.689 4.704 4.736 4.736 4.947 4.975 5.063
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.109 5.109 5.235 5.235 5.369 5.445 5.475 5.475
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.499 5.771 5.798 5.798 5.972 6.399 6.399 6.624
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.160 14.201 15.000 16.394 16.394
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.557 -10.556 -10.556 -10.555 -0.974 -0.715 -0.715 -0.590
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.583 -0.449 -0.417 -0.417 -0.384
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.042 -0.042 0.004 0.016 0.016 0.035 0.042 0.060
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.064 0.078 0.078 0.087 0.087 0.097 0.099 0.101
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 4 B1g 6 A1g
0.107 0.107 0.141 0.154 0.154 0.173 0.192 0.205
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.205 0.213 0.226 0.243 0.244 0.253 0.260 0.270
8 Eu 3 A2u 5 B1g 3 B2g 6 B1g 1 B1u 8 A1g 3 Eg
0.270 0.274 0.274 0.299 0.303 0.303 0.320 0.340
3 Eg 9 Eu 9 Eu 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u
0.347 0.347 0.362 0.383 0.383 0.394 0.394 0.396
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2u
0.401 0.404 0.412 0.425 0.425 0.436 0.452 0.452
4 B2g 4 A2u 7 B1g 13 Eu 13 Eu 3 A2g 1 A1u 5 A2u
0.478 0.482 0.482 0.512 0.549 0.577 0.580 0.580
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 11 A1g 14 Eu 14 Eu
0.610 0.621 0.630 0.630 0.638 0.638 0.685 0.732
5 B2g 10 B1g 15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u
0.742 0.742 0.769 0.774 0.812 0.812 0.818 0.818
16 Eu 16 Eu 6 A2u 2 B1u 7 Eg 7 Eg 17 Eu 17 Eu
0.819 0.820 0.825 0.862 0.874 0.893 0.893 0.908
11 B1g 5 A2g 13 A1g 14 A1g 6 B2g 8 Eg 8 Eg 7 A2u
0.922 0.922 0.927 0.977 0.977 0.992 1.000 1.005
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u
1.012 1.047 1.058 1.059 1.059 1.103 1.103 1.119
15 A1g 13 B1g 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 10 Eg
1.119 1.137 1.138 1.138 1.188 1.189 1.237 1.242
10 Eg 14 B1g 21 Eu 21 Eu 8 A2u 6 A2g 15 B1g 16 A1g
1.285 1.285 1.298 1.299 1.372 1.372 1.375 1.378
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.415 1.437 1.437 1.487 1.527 1.541 1.541 1.549
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.596 1.622 1.622 1.658 1.658 1.661 1.675 1.702
8 B2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 8 A2g 10 A2u
1.766 1.786 1.786 1.794 1.799 1.799 1.860 1.860
16 B1g 13 Eg 13 Eg 17 B1g 26 Eu 26 Eu 27 Eu 27 Eu
1.873 1.875 1.916 1.994 1.994 1.996 2.055 2.055
9 B2u 19 A1g 18 B1g 14 Eg 14 Eg 10 B2g 28 Eu 28 Eu
2.142 2.167 2.176 2.193 2.193 2.380 2.385 2.393
10 B2u 4 A1u 9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g
2.504 2.627 2.627 2.666 2.668 2.839 2.863 2.866
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 22 A1g 12 A2u 15 Eg
2.866 2.911 2.946 2.974 2.974 2.975 2.980 3.059
15 Eg 11 B2g 13 A2u 31 Eu 31 Eu 11 B2u 5 B1u 12 B2g
3.097 3.097 3.193 3.193 3.198 3.238 3.246 3.286
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 21 B1g 13 B2g 6 B1u
3.290 3.314 3.314 3.325 3.325 3.443 3.443 3.444
14 A2u 17 Eg 17 Eg 33 Eu 33 Eu 18 Eg 18 Eg 11 A2g
3.470 3.470 3.485 3.551 3.580 3.607 3.609 3.609
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 5 A1u 19 Eg 19 Eg
3.625 3.636 3.636 3.685 3.685 3.709 3.770 3.820
12 B2u 35 Eu 35 Eu 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g
3.859 3.859 3.866 3.906 3.906 3.939 3.939 3.965
20 Eg 20 Eg 12 A2g 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.035 4.043 4.123 4.202 4.202 4.228 4.228 4.259
6 A1u 13 B2u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.333 4.334 4.405 4.405 4.423 4.473 4.592 4.592
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.602 4.662 4.685 4.733 4.747 4.747 4.761 5.001
15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g
5.006 5.063 5.161 5.161 5.278 5.278 5.402 5.505
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.507 5.507 5.549 5.836 5.858 5.858 6.030 6.443
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.443 6.681 7.193 14.205 15.014 16.403 16.403
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.534120 0.469130
2 C -0.534120 0.469130
3 C -0.534120 0.469130
4 C -0.534120 0.469130
5 H 0.534120 0.030870
6 H 0.534120 0.030870
7 H 0.534120 0.030870
8 H 0.534120 0.030870
--------------------------------------------------------
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 -21.8073 XY 0.0000 YY -21.8073
XZ 0.0000 YZ 0.0000 ZZ -27.3874
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 -110.1663 XXXY 0.0000 XXYY -45.9155
XYYY 0.0000 YYYY -110.1663 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.8191 XYZZ 0.0000 YYZZ -30.8191
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.8736
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:53:532021WedApr1412:53:532021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 672.23s(wall), 667.88s(cpu)
Wed Apr 14 12:53:53 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_M06-2X_avtz.inp CBD_sf_td_M06-2X_avtz.log

49
D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ/slurm-1160557.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/M06-2X/AVTZ
input file: CBD_sf_td_M06-2X_avtz.inp
output file: CBD_sf_td_M06-2X_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem36637
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem36637
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem36637
workdir0: /mnt/beegfs/tmpdir/qchem36637
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem36637/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem36637.0 -- /mnt/beegfs/tmpdir/qchem36637.-1
rm -rf /mnt/beegfs/tmpdir/qchem36637

31
D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

402
D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/CBD_sf_td_PBE0_6_31G_d.log Normal file
View File

@ -0,0 +1,402 @@
Running Job 1 of 1 CBD_sf_td_PBE0_6_31G_d.inp
qchem CBD_sf_td_PBE0_6_31G_d.inp_35330.0 /mnt/beegfs/tmpdir/qchem35330/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_6_31G_d.inp_35330.0 /mnt/beegfs/tmpdir/qchem35330/
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 Wed Apr 14 12:03:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem35330//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 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 6-31+G(d)
There are 28 shells and 80 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3698864975 3.99e-02
2 -154.4418457186 3.35e-03
3 -154.4410185410 3.49e-03
4 -154.4847735497 1.65e-04
5 -154.4848702000 3.85e-05
6 -154.4848774234 8.04e-06
7 -154.4848780538 9.52e-07
8 -154.4848780624 1.06e-07
9 -154.4848780624 9.14e-09
10 -154.4848780626 1.28e-09
11 -154.4848780624 2.00e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.80s wall 5.00s
<S^2> = 2.005075494
SCF energy in the final basis set = -154.4848780624
Total energy in the final basis set = -154.4848780624
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.004634 0.000958
2 0 10 0.000454 0.000061
3 2 8 0.000079 0.000022
4 5 5 0.000017 0.000005
5 10 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.0887
Total energy for state 1: -154.44487013 au
<S**2> : 2.0078
S( 1) --> S( 1) amplitude = 0.7044 alpha
S( 2) --> S( 2) amplitude = 0.7044 alpha
Excited state 2: excitation energy (eV) = 1.1004
Total energy for state 2: -154.44443911 au
<S**2> : 0.0166
S( 1) --> S( 1) amplitude = 0.7027 alpha
S( 2) --> S( 2) amplitude = -0.7027 alpha
Excited state 3: excitation energy (eV) = 1.7184
Total energy for state 3: -154.42172633 au
<S**2> : 0.0105
S( 1) --> S( 2) amplitude = 0.7061 alpha
S( 2) --> S( 1) amplitude = 0.7061 alpha
Excited state 4: excitation energy (eV) = 1.7895
Total energy for state 4: -154.41911555 au
<S**2> : 0.0104
S( 1) --> S( 2) amplitude = -0.7061 alpha
S( 2) --> S( 1) amplitude = 0.7061 alpha
Excited state 5: excitation energy (eV) = 5.1808
Total energy for state 5: -154.29448883 au
<S**2> : 1.0062
S( 2) --> V( 1) amplitude = 0.9933 alpha
Excited state 6: excitation energy (eV) = 5.1808
Total energy for state 6: -154.29448883 au
<S**2> : 1.0062
S( 1) --> V( 1) amplitude = 0.9933 alpha
Excited state 7: excitation energy (eV) = 5.3046
Total energy for state 7: -154.28993623 au
<S**2> : 1.0070
S( 1) --> V( 2) amplitude = 0.7040 alpha
S( 2) --> V( 3) amplitude = 0.7040 alpha
Excited state 8: excitation energy (eV) = 5.3276
Total energy for state 8: -154.28909169 au
<S**2> : 1.0061
S( 1) --> V( 2) amplitude = 0.7043 alpha
S( 2) --> V( 3) amplitude = -0.7043 alpha
Excited state 9: excitation energy (eV) = 5.3942
Total energy for state 9: -154.28664656 au
<S**2> : 1.0055
S( 1) --> V( 3) amplitude = 0.7038 alpha
S( 2) --> V( 2) amplitude = 0.7038 alpha
Excited state 10: excitation energy (eV) = 5.4156
Total energy for state 10: -154.28585915 au
<S**2> : 1.0052
S( 1) --> V( 3) amplitude = -0.7041 alpha
S( 2) --> V( 2) amplitude = 0.7041 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.89s
System time 0.00s
Wall time 2.45s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.252 -10.252 -10.252 -10.252 -0.921 -0.675 -0.675 -0.543
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.540 -0.414 -0.413 -0.379 -0.379 -0.199 -0.199
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.028 0.033 0.033 0.045 0.056 0.066 0.084 0.088
4 A1g 4 Eu 4 Eu 1 B2u 3 B1g 2 A2u 2 B2g 5 A1g
0.105 0.105 0.116 0.116 0.160 0.177 0.183 0.183
2 Eg 2 Eg 5 Eu 5 Eu 2 B2u 1 A2g 6 Eu 6 Eu
0.214 0.218 0.229 0.229 0.276 0.311 0.311 0.340
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.606 0.607 0.690 0.697 0.706 0.706 0.728 0.728
6 B1g 3 B2g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.755 0.823 0.852 0.908 0.908 0.925 1.027 1.053
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.053 1.228 1.246 1.246 1.288 1.312 1.517 1.517
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.619 1.654 1.861 1.975 1.983 1.983 2.170 2.170
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.299 2.408 2.421 2.421 2.658 2.658 2.675 2.941
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.060
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.245 -10.244 -10.244 -10.244 -0.896 -0.648 -0.648 -0.534
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.524 -0.401 -0.371 -0.371 -0.332
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.063 -0.063 0.034 0.038 0.038 0.061 0.081 0.089
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.101 0.104 0.121 0.121 0.125 0.125 0.181 0.194
5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
0.194 0.199 0.223 0.223 0.250 0.250 0.294 0.316
6 Eu 2 B2u 6 A1g 4 B1g 7 Eu 7 Eu 5 B1g 8 Eu
0.316 0.351 0.615 0.633 0.704 0.731 0.739 0.739
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.750 0.750 0.798 0.839 0.858 0.918 0.918 0.933
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.036 1.071 1.071 1.239 1.261 1.261 1.326 1.356
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.558 1.558 1.625 1.680 1.867 2.012 2.012 2.026
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.211 2.211 2.344 2.433 2.433 2.448 2.680 2.680
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.718 2.948 3.068
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.216436 0.532517
2 C -0.216436 0.532517
3 C -0.216436 0.532517
4 C -0.216436 0.532517
5 H 0.216436 -0.032517
6 H 0.216436 -0.032517
7 H 0.216436 -0.032517
8 H 0.216436 -0.032517
--------------------------------------------------------
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 -21.6440 XY 0.0000 YY -21.6440
XZ 0.0000 YZ 0.0000 ZZ -27.4004
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 -110.2810 XXXY 0.0000 XXYY -45.7508
XYYY 0.0000 YYYY -110.2810 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.1520 XYZZ 0.0000 YYZZ -31.1520
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.9813
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1412:03:322021WedApr1412:03:322021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 8.07s(wall), 5.82s(cpu)
Wed Apr 14 12:03:32 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-PBE0
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_PBE0_6_31G_d.inp CBD_sf_td_PBE0_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d/slurm-1160545.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/PBE0/6-31+G_d
input file: CBD_sf_td_PBE0_6_31G_d.inp
output file: CBD_sf_td_PBE0_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem35330
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem35330
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem35330
workdir0: /mnt/beegfs/tmpdir/qchem35330
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35330/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem35330.0 -- /mnt/beegfs/tmpdir/qchem35330.-1
rm -rf /mnt/beegfs/tmpdir/qchem35330

30
D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

420
D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/CBD_sf_td_PBE0_avdz.log Normal file
View File

@ -0,0 +1,420 @@
Running Job 1 of 1 CBD_sf_td_PBE0_avdz.inp
qchem CBD_sf_td_PBE0_avdz.inp_35555.0 /mnt/beegfs/tmpdir/qchem35555/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avdz.inp_35555.0 /mnt/beegfs/tmpdir/qchem35555/
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 Wed Apr 14 12:03:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem35555//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3900926505 2.58e-02
2 -154.4389088038 2.51e-03
3 -154.4295850031 2.76e-03
4 -154.4995240917 1.19e-04
5 -154.4996528832 2.73e-05
6 -154.4996618501 5.56e-06
7 -154.4996626158 1.00e-06
8 -154.4996626363 1.23e-07
9 -154.4996626378 1.32e-08
10 -154.4996626413 1.53e-09
11 -154.4996626426 1.89e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 9.49s wall 9.00s
<S^2> = 2.005420328
SCF energy in the final basis set = -154.4996626426
Total energy in the final basis set = -154.4996626426
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.003360 0.000723
2 0 10 0.000304 0.000039
3 2 8 0.000046 0.000009
4 6 4 0.000009 0.000003
5 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.0695
Total energy for state 1: -154.46035913 au
<S**2> : 2.0084
S( 1) --> S( 1) amplitude = 0.7045 alpha
S( 2) --> S( 2) amplitude = 0.7045 alpha
Excited state 2: excitation energy (eV) = 1.0858
Total energy for state 2: -154.45975842 au
<S**2> : 0.0169
S( 1) --> S( 1) amplitude = 0.7028 alpha
S( 2) --> S( 2) amplitude = -0.7028 alpha
Excited state 3: excitation energy (eV) = 1.6878
Total energy for state 3: -154.43763592 au
<S**2> : 0.0113
S( 1) --> S( 2) amplitude = 0.7060 alpha
S( 2) --> S( 1) amplitude = 0.7060 alpha
Excited state 4: excitation energy (eV) = 1.7657
Total energy for state 4: -154.43477462 au
<S**2> : 0.0106
S( 1) --> S( 2) amplitude = -0.7062 alpha
S( 2) --> S( 1) amplitude = 0.7062 alpha
Excited state 5: excitation energy (eV) = 4.7333
Total energy for state 5: -154.32571635 au
<S**2> : 1.0061
S( 1) --> V( 1) amplitude = 0.9932 alpha
Excited state 6: excitation energy (eV) = 4.7333
Total energy for state 6: -154.32571635 au
<S**2> : 1.0061
S( 2) --> V( 1) amplitude = 0.9932 alpha
Excited state 7: excitation energy (eV) = 5.0524
Total energy for state 7: -154.31399128 au
<S**2> : 1.0068
S( 1) --> V( 2) amplitude = -0.6982 alpha
S( 2) --> V( 3) amplitude = 0.6982 alpha
Excited state 8: excitation energy (eV) = 5.0706
Total energy for state 8: -154.31332041 au
<S**2> : 1.0062
S( 1) --> V( 2) amplitude = 0.6990 alpha
S( 2) --> V( 3) amplitude = 0.6990 alpha
Excited state 9: excitation energy (eV) = 5.1235
Total energy for state 9: -154.31137671 au
<S**2> : 1.0057
S( 1) --> V( 3) amplitude = 0.6994 alpha
S( 2) --> V( 2) amplitude = -0.6994 alpha
Excited state 10: excitation energy (eV) = 5.1402
Total energy for state 10: -154.31076251 au
<S**2> : 1.0055
S( 1) --> V( 3) amplitude = 0.7001 alpha
S( 2) --> V( 2) amplitude = 0.7001 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 11.22s
System time 0.00s
Wall time 11.65s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.255 -10.254 -10.254 -10.254 -0.921 -0.675 -0.675 -0.541
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.538 -0.415 -0.414 -0.378 -0.378 -0.201 -0.201
2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.004 0.016 0.016 0.037 0.042 0.058 0.075 0.076
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g
0.090 0.090 0.095 0.095 0.112 0.122 0.122 0.122
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.144 0.163 0.195 0.195 0.209 0.214 0.214 0.260
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.285 0.285 0.300 0.313 0.313 0.326 0.355 0.358
6 B1g 3 A2u 2 A2g 9 Eu 9 Eu 3 B2g 1 B1u 8 A1g
0.358 0.358 0.414 0.432 0.432 0.432 0.483 0.483
3 Eg 3 Eg 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.494 0.494 0.494 0.508 0.514 0.539 0.539 0.562
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.613 0.615 0.629 0.629 0.630 0.709 0.709 0.719
4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 1 A1u
0.726 0.738 0.856 0.856 0.861 0.861 0.869 0.874
9 B1g 4 B2u 14 Eu 14 Eu 6 Eg 6 Eg 10 B1g 4 A2g
0.929 0.929 0.991 1.100 1.137 1.150 1.188 1.199
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.247 1.299 1.299 1.339 1.398 1.406 1.406 1.486
6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g
1.499 1.499 1.508 1.526 1.611 1.611 1.615 1.615
7 Eg 7 Eg 12 B1g 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.676 1.770 1.794 1.794 1.886 1.948 1.977 2.015
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.015 2.031 2.049 2.049 2.095 2.344 2.422 2.444
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.444 2.460 2.547 2.547 2.725 3.174 3.352 3.352
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.118
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.247 -10.246 -10.246 -10.246 -0.897 -0.647 -0.647 -0.533
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.522 -0.402 -0.370 -0.370 -0.335
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.066 -0.066 0.010 0.021 0.021 0.041 0.071 0.081
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.084 0.094 0.094 0.099 0.113 0.113 0.116 0.126
5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
0.126 0.128 0.166 0.177 0.207 0.207 0.214 0.228
6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.228 0.271 0.295 0.297 0.307 0.318 0.318 0.329
8 Eu 5 B1g 3 A2u 6 B1g 2 A2g 9 Eu 9 Eu 3 B2g
0.368 0.368 0.372 0.381 0.431 0.440 0.442 0.442
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.492 0.492 0.498 0.511 0.516 0.516 0.537 0.553
11 Eu 11 Eu 3 A2g 10 A1g 4 Eg 4 Eg 7 B1g 12 Eu
0.553 0.577 0.616 0.623 0.634 0.634 0.666 0.731
12 Eu 4 A2u 4 B2g 8 B1g 13 Eu 13 Eu 5 A2u 1 A1u
0.732 0.732 0.735 0.763 0.861 0.861 0.878 0.887
5 Eg 5 Eg 9 B1g 4 B2u 14 Eu 14 Eu 4 A2g 10 B1g
0.893 0.893 0.937 0.937 1.002 1.107 1.142 1.168
6 Eg 6 Eg 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.218 1.233 1.267 1.306 1.306 1.351 1.400 1.425
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.425 1.509 1.512 1.525 1.525 1.541 1.639 1.639
17 Eu 14 A1g 12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu
1.643 1.643 1.695 1.781 1.799 1.799 1.888 1.981
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.018 2.022 2.022 2.052 2.069 2.069 2.099 2.347
2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.449 2.450 2.450 2.463 2.561 2.561 2.731 3.190
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.369 3.369 4.135
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.337148 0.565078
2 C 0.337148 0.565078
3 C 0.337148 0.565078
4 C 0.337148 0.565078
5 H -0.337148 -0.065078
6 H -0.337148 -0.065078
7 H -0.337148 -0.065078
8 H -0.337148 -0.065078
--------------------------------------------------------
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 -21.7271 XY 0.0000 YY -21.7271
XZ -0.0000 YZ -0.0000 ZZ -27.1495
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 -109.9889 XXXY 0.0000 XXYY -46.1539
XYYY 0.0000 YYYY -109.9889 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.4613 XYZZ 0.0000 YYZZ -30.4613
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.3413
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:03:482021WedApr1412:03:482021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 22.17s(wall), 20.90s(cpu)
Wed Apr 14 12:03:48 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-PBE0
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_PBE0_avdz.inp CBD_sf_td_PBE0_avdz.log

49
D4h/spin-flip/SF-TDDFT/PBE0/AVDZ/slurm-1160546.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/PBE0/AVDZ
input file: CBD_sf_td_PBE0_avdz.inp
output file: CBD_sf_td_PBE0_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem35555
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem35555
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem35555
workdir0: /mnt/beegfs/tmpdir/qchem35555
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35555/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem35555.0 -- /mnt/beegfs/tmpdir/qchem35555.-1
rm -rf /mnt/beegfs/tmpdir/qchem35555

30
D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

610
D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/CBD_sf_td_PBE0_avqz.log Normal file
View File

@ -0,0 +1,610 @@
Running Job 1 of 1 CBD_sf_td_PBE0_avqz.inp
qchem CBD_sf_td_PBE0_avqz.inp_35835.0 /mnt/beegfs/tmpdir/qchem35835/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avqz.inp_35835.0 /mnt/beegfs/tmpdir/qchem35835/
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 Wed Apr 14 12:03:40 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem35835//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 3.302E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.4082560171 6.64e-03
2 -154.4798569460 6.93e-04
3 -154.4683392672 7.57e-04
4 -154.5442713214 4.35e-05
5 -154.5444943078 9.69e-06
6 -154.5445070924 1.65e-06
7 -154.5445079302 3.99e-07
8 -154.5445079909 6.70e-08
9 -154.5445079940 6.69e-09
10 -154.5445079905 7.27e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 803.18s wall 808.00s
<S^2> = 2.006127663
SCF energy in the final basis set = -154.5445079905
Total energy in the final basis set = -154.5445079905
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.001633 0.000358
2 0 10 0.000152 0.000020
3 3 7 0.000022 0.000004
4 9 1 0.000005 0.000001
5 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.0985
Total energy for state 1: -154.50413811 au
<S**2> : 2.0094
S( 1) --> S( 1) amplitude = -0.7044 alpha
S( 2) --> S( 2) amplitude = 0.7044 alpha
Excited state 2: excitation energy (eV) = 1.1170
Total energy for state 2: -154.50345761 au
<S**2> : 0.0178
S( 1) --> S( 1) amplitude = 0.7027 alpha
S( 2) --> S( 2) amplitude = 0.7027 alpha
Excited state 3: excitation energy (eV) = 1.7140
Total energy for state 3: -154.48151972 au
<S**2> : 0.0122
S( 1) --> S( 2) amplitude = 0.7059 alpha
S( 2) --> S( 1) amplitude = -0.7059 alpha
Excited state 4: excitation energy (eV) = 1.7940
Total energy for state 4: -154.47857906 au
<S**2> : 0.0116
S( 1) --> S( 2) amplitude = 0.7061 alpha
S( 2) --> S( 1) amplitude = 0.7061 alpha
Excited state 5: excitation energy (eV) = 4.7115
Total energy for state 5: -154.37136221 au
<S**2> : 1.0067
S( 1) --> V( 1) amplitude = 0.9888 alpha
Excited state 6: excitation energy (eV) = 4.7115
Total energy for state 6: -154.37136221 au
<S**2> : 1.0067
S( 2) --> V( 1) amplitude = 0.9888 alpha
Excited state 7: excitation energy (eV) = 5.0239
Total energy for state 7: -154.35988295 au
<S**2> : 1.0074
S( 1) --> V( 2) amplitude = -0.6915 alpha
S( 2) --> V( 3) amplitude = 0.6915 alpha
Excited state 8: excitation energy (eV) = 5.0408
Total energy for state 8: -154.35926333 au
<S**2> : 1.0068
S( 1) --> V( 2) amplitude = 0.6927 alpha
S( 2) --> V( 3) amplitude = 0.6927 alpha
Excited state 9: excitation energy (eV) = 5.0876
Total energy for state 9: -154.35754341 au
<S**2> : 1.0064
S( 1) --> V( 3) amplitude = 0.6943 alpha
S( 2) --> V( 2) amplitude = -0.6943 alpha
Excited state 10: excitation energy (eV) = 5.1029
Total energy for state 10: -154.35697900 au
<S**2> : 1.0062
S( 1) --> V( 3) amplitude = 0.6953 alpha
S( 2) --> V( 2) amplitude = 0.6953 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 3598.72s
System time 0.00s
Wall time 3602.94s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.245 -10.245 -10.245 -10.244 -0.918 -0.673 -0.673 -0.541
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.538 -0.415 -0.414 -0.378 -0.378 -0.202 -0.202
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.001 0.013 0.013 0.032 0.038 0.040 0.057 0.058
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g
0.067 0.067 0.067 0.067 0.082 0.085 0.093 0.093
2 Eg 2 Eg 5 Eu 5 Eu 6 A1g 4 B1g 6 Eu 6 Eu
0.104 0.128 0.152 0.157 0.157 0.160 0.160 0.176
2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u
0.186 0.187 0.208 0.212 0.215 0.215 0.217 0.217
3 B2g 5 B1g 1 B1u 8 A1g 9 Eu 9 Eu 3 Eg 3 Eg
0.227 0.251 0.255 0.255 0.264 0.264 0.276 0.291
6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu
0.291 0.299 0.320 0.320 0.328 0.342 0.346 0.346
10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g 12 Eu 12 Eu
0.352 0.360 0.360 0.366 0.367 0.368 0.368 0.400
4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu 13 Eu 5 A2u
0.415 0.425 0.425 0.438 0.446 0.446 0.464 0.482
8 B1g 14 Eu 14 Eu 11 A1g 4 A2g 9 B1g 5 B2g 15 Eu
0.482 0.491 0.505 0.505 0.544 0.550 0.558 0.571
15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu
0.571 0.575 0.575 0.582 0.600 0.610 0.642 0.650
16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
0.650 0.657 0.657 0.681 0.684 0.695 0.710 0.710
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
0.722 0.748 0.748 0.752 0.753 0.758 0.767 0.791
15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u
0.820 0.820 0.837 0.837 0.861 0.877 0.877 0.881
20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu
0.881 0.888 0.914 0.939 0.945 0.962 0.962 1.000
21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g
1.013 1.014 1.019 1.031 1.036 1.036 1.051 1.051
7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu
1.055 1.055 1.101 1.106 1.123 1.136 1.139 1.150
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 15 B1g 10 A2u
1.164 1.164 1.185 1.185 1.222 1.224 1.250 1.255
25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg
1.255 1.270 1.316 1.347 1.347 1.381 1.381 1.391
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.391 1.440 1.466 1.472 1.489 1.502 1.502 1.520
14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g
1.528 1.571 1.572 1.572 1.609 1.652 1.663 1.668
10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u
1.688 1.688 1.691 1.693 1.693 1.697 1.740 1.740
30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg
1.742 1.760 1.863 1.863 1.879 1.879 1.891 1.900
11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.900 1.918 1.919 1.925 1.934 1.939 1.939 1.947
17 Eg 11 B2u 6 B1u 12 B2g 13 A2u 33 Eu 33 Eu 24 A1g
1.953 1.968 1.976 1.978 2.001 2.013 2.046 2.051
20 B1g 25 A1g 5 A1u 11 A2g 21 B1g 14 A2u 13 B2g 18 Eg
2.051 2.099 2.099 2.102 2.117 2.124 2.124 2.154
18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu
2.154 2.168 2.200 2.216 2.216 2.240 2.240 2.246
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g
2.247 2.254 2.254 2.276 2.277 2.277 2.290 2.337
26 A1g 21 Eg 21 Eg 16 A2u 37 Eu 37 Eu 13 B2u 38 Eu
2.337 2.370 2.370 2.382 2.426 2.435 2.447 2.458
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
2.458 2.478 2.522 2.522 2.555 2.572 2.572 2.573
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 23 Eg 23 Eg 13 A2g
2.585 2.598 2.637 2.638 2.638 2.656 2.679 2.682
15 B2g 15 B2u 7 A1u 41 Eu 41 Eu 17 A2u 28 A1g 24 B1g
2.696 2.731 2.858 2.867 2.872 2.876 2.897 2.897
14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu
2.912 2.915 2.915 2.975 2.981 3.029 3.029 3.057
16 B2u 43 Eu 43 Eu 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.082 3.082 3.245 3.246 3.246 3.264 3.264 3.269
44 Eu 44 Eu 9 B1u 25 Eg 25 Eg 45 Eu 45 Eu 31 A1g
3.333 3.378 3.405 3.405 3.431 3.441 3.441 3.496
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.496 3.525 3.525 3.567 3.571 3.576 3.671 3.682
47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u
3.712 3.712 3.733 3.753 3.790 3.790 3.806 3.806
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
3.808 3.852 3.913 3.995 4.004 4.004 4.055 4.055
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.080 4.121 4.125 4.163 4.163 4.205 4.262 4.264
33 A1g 9 A1u 31 B1g 51 Eu 51 Eu 20 A2u 10 A1u 34 A1g
4.353 4.353 4.383 4.397 4.414 4.459 4.459 4.592
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
4.592 4.608 4.742 4.781 4.781 4.792 4.944 4.963
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.074 5.074 5.177 5.266 5.323 5.332 5.422 5.429
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.548 5.572 5.598 5.722 5.722 5.743 5.743 5.781
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.781 5.835 5.884 5.969 5.992 6.001 6.037 6.037
32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 57 Eu 57 Eu
6.038 6.038 6.049 6.107 6.107 6.129 6.148 6.148
33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.212 6.215 6.231 6.295 6.295 6.297 6.340 6.366
35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g
6.372 6.381 6.381 6.407 6.407 6.417 6.417 6.504
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.521 6.545 6.565 6.565 6.607 6.658 6.658 6.685
23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.716 6.728 6.730 6.730 6.797 6.813 6.813 6.911
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
6.926 6.933 6.933 6.979 7.024 7.024 7.120 7.156
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.156 7.166 7.166 7.177 7.309 7.309 7.436 7.436
39 Eg 27 A2u 42 A1g 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.457 7.516 7.530 7.530 7.576 7.580 7.651 7.694
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g
7.749 7.777 7.777 7.883 7.913 7.913 7.917 7.989
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
7.989 8.007 8.194 8.218 8.258 8.295 8.335 8.335
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.391 8.391 8.442 8.449 8.526 8.546 8.546 8.601
69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 42 B1g
8.610 8.637 8.701 8.701 8.839 8.839 8.904 8.936
45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
9.060 9.089 9.158 9.158 9.161 9.161 9.167 9.178
46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u
9.287 9.294 9.294 9.368 9.446 9.446 9.609 9.643
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.760 9.779 9.783 9.815 9.815 9.835 9.855 10.110
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.110 10.244 10.244 10.375 10.375 10.431 10.503 10.651
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.801 10.928 10.928 11.171 11.269 11.394 11.394 12.252
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.378 12.966 12.966 13.841 25.083 25.245 25.272 25.272
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.237 -10.237 -10.237 -10.236 -0.894 -0.646 -0.646 -0.533
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.521 -0.403 -0.370 -0.370 -0.335
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.066 -0.066 0.006 0.016 0.016 0.034 0.049 0.061
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.065 0.070 0.070 0.078 0.078 0.086 0.088 0.088
5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 1 B2u
0.096 0.096 0.130 0.136 0.160 0.166 0.166 0.168
6 Eu 6 Eu 1 A2g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu
0.168 0.184 0.189 0.194 0.217 0.219 0.219 0.221
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 9 Eu 9 Eu 1 B1u
0.231 0.231 0.235 0.254 0.263 0.263 0.270 0.285
3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u
0.288 0.302 0.303 0.303 0.324 0.324 0.333 0.354
4 A2u 10 A1g 10 Eu 10 Eu 11 Eu 11 Eu 4 B2g 12 Eu
0.354 0.356 0.362 0.371 0.371 0.374 0.374 0.377
12 Eu 7 B1g 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu
0.377 0.413 0.425 0.432 0.432 0.445 0.453 0.453
13 Eu 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g
0.469 0.490 0.490 0.499 0.526 0.526 0.562 0.571
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u
0.578 0.578 0.579 0.587 0.587 0.596 0.607 0.614
16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
0.648 0.655 0.655 0.668 0.668 0.689 0.698 0.707
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u
0.724 0.724 0.726 0.754 0.754 0.759 0.760 0.764
18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 7 B2g 3 B1u 12 B1g
0.778 0.798 0.826 0.826 0.852 0.852 0.876 0.886
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu
0.886 0.888 0.888 0.898 0.928 0.945 0.952 0.968
21 Eu 10 Eg 10 Eg 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu
0.968 1.005 1.017 1.021 1.033 1.041 1.058 1.058
22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 23 Eu 23 Eu
1.061 1.061 1.064 1.064 1.109 1.119 1.133 1.142
24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g
1.157 1.171 1.178 1.178 1.198 1.198 1.228 1.237
8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g
1.259 1.273 1.273 1.279 1.327 1.356 1.356 1.389
8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
1.389 1.402 1.402 1.460 1.475 1.492 1.508 1.508
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
1.509 1.525 1.539 1.577 1.579 1.579 1.612 1.656
4 A1u 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g
1.677 1.680 1.698 1.698 1.699 1.701 1.704 1.704
5 B1u 12 A2u 30 Eu 30 Eu 19 B1g 10 A2g 31 Eu 31 Eu
1.747 1.747 1.756 1.769 1.880 1.880 1.880 1.880
15 Eg 15 Eg 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu
1.896 1.910 1.910 1.931 1.935 1.936 1.938 1.943
23 A1g 17 Eg 17 Eg 12 B2g 6 B1u 11 B2u 13 A2u 33 Eu
1.943 1.960 1.963 1.981 1.983 1.985 2.007 2.037
33 Eu 24 A1g 20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u
2.048 2.066 2.066 2.113 2.123 2.125 2.125 2.144
13 B2g 18 Eg 18 Eg 12 B2u 14 B2g 19 Eg 19 Eg 34 Eu
2.144 2.166 2.166 2.185 2.216 2.224 2.224 2.256
34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g
2.265 2.269 2.269 2.273 2.273 2.286 2.286 2.293
26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.325 2.345 2.345 2.387 2.387 2.395 2.445 2.454
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g
2.471 2.471 2.471 2.493 2.541 2.541 2.578 2.582
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g
2.588 2.588 2.597 2.612 2.650 2.650 2.662 2.670
23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
2.691 2.694 2.699 2.743 2.870 2.872 2.877 2.882
28 A1g 24 B1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g
2.909 2.909 2.925 2.925 2.930 2.983 2.999 3.041
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
3.041 3.066 3.098 3.098 3.261 3.261 3.268 3.276
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu
3.276 3.281 3.360 3.383 3.412 3.412 3.447 3.467
45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.467 3.512 3.512 3.552 3.552 3.578 3.584 3.594
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.684 3.694 3.717 3.717 3.742 3.757 3.806 3.806
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.815 3.815 3.828 3.884 3.924 4.010 4.027 4.027
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.070 4.070 4.089 4.138 4.147 4.168 4.168 4.222
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.279 4.280 4.369 4.369 4.389 4.419 4.422 4.463
34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu
4.463 4.597 4.597 4.611 4.758 4.795 4.795 4.817
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
4.949 4.972 5.083 5.083 5.185 5.271 5.342 5.357
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.436 5.457 5.563 5.591 5.629 5.749 5.749 5.771
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.771 5.806 5.806 5.851 5.918 5.994 6.022 6.026
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g
6.048 6.048 6.075 6.075 6.082 6.132 6.133 6.133
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu
6.183 6.183 6.235 6.240 6.269 6.322 6.324 6.324
34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 24 B2g 59 Eu 59 Eu
6.361 6.382 6.386 6.398 6.398 6.422 6.422 6.435
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.435 6.526 6.527 6.574 6.580 6.580 6.628 6.668
36 Eg 23 B2u 36 B1g 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.668 6.691 6.722 6.737 6.746 6.746 6.819 6.835
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.835 6.929 6.952 6.957 6.957 7.001 7.045 7.045
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.148 7.173 7.185 7.185 7.198 7.211 7.338 7.338
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.443 7.443 7.480 7.536 7.536 7.540 7.591 7.595
65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g
7.651 7.701 7.768 7.779 7.779 7.906 7.916 7.916
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu
7.931 8.011 8.011 8.023 8.195 8.223 8.258 8.298
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
8.339 8.339 8.393 8.393 8.449 8.456 8.555 8.568
42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg
8.568 8.614 8.617 8.636 8.705 8.705 8.840 8.840
43 Eg 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
8.904 8.937 9.063 9.092 9.160 9.160 9.162 9.162
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg
9.168 9.187 9.292 9.296 9.296 9.382 9.450 9.450
27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.609 9.645 9.764 9.784 9.794 9.819 9.819 9.834
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
9.858 10.110 10.110 10.256 10.256 10.376 10.376 10.434
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.502 10.650 10.802 10.931 10.931 11.185 11.272 11.395
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.395 12.252 12.378 12.967 12.967 13.842 25.093 25.256
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.283 25.283
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.727278 0.490975
2 C -0.727278 0.490975
3 C -0.727278 0.490975
4 C -0.727278 0.490975
5 H 0.727278 0.009025
6 H 0.727278 0.009025
7 H 0.727278 0.009025
8 H 0.727278 0.009025
--------------------------------------------------------
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 -21.6805 XY 0.0000 YY -21.6805
XZ -0.0000 YZ 0.0000 ZZ -27.0485
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 -109.5937 XXXY 0.0000 XXYY -45.6477
XYYY 0.0000 YYYY -109.5937 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -30.4506 XYZZ -0.0000 YYZZ -30.4506
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.7378
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:17:172021WedApr1413:17:172021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 4417.72s(wall), 4407.62s(cpu)
Wed Apr 14 13:17:17 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-PBE0
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_PBE0_avqz.inp CBD_sf_td_PBE0_avqz.log

49
D4h/spin-flip/SF-TDDFT/PBE0/AVQZ/slurm-1160548.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/PBE0/AVQZ
input file: CBD_sf_td_PBE0_avqz.inp
output file: CBD_sf_td_PBE0_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem35835
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem35835
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem35835
workdir0: /mnt/beegfs/tmpdir/qchem35835
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35835/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem35835.0 -- /mnt/beegfs/tmpdir/qchem35835.-1
rm -rf /mnt/beegfs/tmpdir/qchem35835

30
D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

509
D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/CBD_sf_td_PBE0_avtz.log Normal file
View File

@ -0,0 +1,509 @@
Running Job 1 of 1 CBD_sf_td_PBE0_avtz.inp
qchem CBD_sf_td_PBE0_avtz.inp_35638.0 /mnt/beegfs/tmpdir/qchem35638/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_PBE0_avtz.inp_35638.0 /mnt/beegfs/tmpdir/qchem35638/
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 Wed Apr 14 12:03:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem35638//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-PBE0
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.4018021767 1.20e-02
2 -154.4699586464 1.25e-03
3 -154.4585830542 1.37e-03
4 -154.5341713969 7.30e-05
5 -154.5343701625 1.66e-05
6 -154.5343821080 2.87e-06
7 -154.5343829068 6.96e-07
8 -154.5343828848 1.15e-07
9 -154.5343829553 1.20e-08
10 -154.5343829593 1.78e-09
11 -154.5343829193 3.44e-09
12 -154.5343829203 4.35e-09
13 -154.5343829590 2.40e-09
14 -154.5343829424 3.96e-09
15 -154.5343829348 6.03e-09
16 -154.5343829647 7.43e-09
17 -154.5343829082 1.32e-08
18 -154.5343829534 9.79e-09
19 -154.5343829224 1.44e-08
20 -154.5343829312 2.19e-08
21 -154.5343829889 2.74e-08
22 -154.5343829361 2.93e-08
23 -154.5343829180 2.45e-08
24 -154.5343829179 2.00e-08
25 -154.5343829579 5.92e-09
26 -154.5343829535 2.35e-09
27 -154.5343829338 2.62e-09
28 -154.5343829437 5.88e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 175.61s wall 176.00s
<S^2> = 2.006079100
SCF energy in the final basis set = -154.5343829437
Total energy in the final basis set = -154.5343829437
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.002240 0.000486
2 0 10 0.000206 0.000026
3 2 8 0.000031 0.000006
4 9 1 0.000006 0.000002
5 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 1.0960
Total energy for state 1: -154.49410608 au
<S**2> : 2.0093
S( 1) --> S( 1) amplitude = -0.7045 alpha
S( 2) --> S( 2) amplitude = 0.7045 alpha
Excited state 2: excitation energy (eV) = 1.1146
Total energy for state 2: -154.49342299 au
<S**2> : 0.0177
S( 1) --> S( 1) amplitude = 0.7028 alpha
S( 2) --> S( 2) amplitude = 0.7028 alpha
Excited state 3: excitation energy (eV) = 1.7112
Total energy for state 3: -154.47149782 au
<S**2> : 0.0121
S( 1) --> S( 2) amplitude = 0.7059 alpha
S( 2) --> S( 1) amplitude = -0.7059 alpha
Excited state 4: excitation energy (eV) = 1.7912
Total energy for state 4: -154.46855747 au
<S**2> : 0.0115
S( 1) --> S( 2) amplitude = 0.7061 alpha
S( 2) --> S( 1) amplitude = 0.7061 alpha
Excited state 5: excitation energy (eV) = 4.7242
Total energy for state 5: -154.36077328 au
<S**2> : 1.0067
S( 1) --> V( 1) amplitude = 0.9909 alpha
Excited state 6: excitation energy (eV) = 4.7242
Total energy for state 6: -154.36077328 au
<S**2> : 1.0067
S( 2) --> V( 1) amplitude = 0.9909 alpha
Excited state 7: excitation energy (eV) = 5.0416
Total energy for state 7: -154.34910933 au
<S**2> : 1.0074
S( 1) --> V( 2) amplitude = -0.6950 alpha
S( 2) --> V( 3) amplitude = 0.6950 alpha
Excited state 8: excitation energy (eV) = 5.0590
Total energy for state 8: -154.34846985 au
<S**2> : 1.0068
S( 1) --> V( 2) amplitude = 0.6960 alpha
S( 2) --> V( 3) amplitude = 0.6960 alpha
Excited state 9: excitation energy (eV) = 5.1084
Total energy for state 9: -154.34665448 au
<S**2> : 1.0064
S( 1) --> V( 3) amplitude = 0.6969 alpha
S( 2) --> V( 2) amplitude = -0.6969 alpha
Excited state 10: excitation energy (eV) = 5.1242
Total energy for state 10: -154.34607089 au
<S**2> : 1.0062
S( 1) --> V( 3) amplitude = 0.6978 alpha
S( 2) --> V( 2) amplitude = 0.6978 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 218.09s
System time 0.00s
Wall time 219.30s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.248 -10.247 -10.247 -10.247 -0.919 -0.674 -0.674 -0.541
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.538 -0.415 -0.414 -0.378 -0.378 -0.201 -0.201
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.002 0.014 0.014 0.034 0.040 0.047 0.065 0.065
4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 2 A2u 5 A1g 2 B2g
0.076 0.076 0.079 0.079 0.093 0.096 0.105 0.105
5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.120 0.145 0.169 0.169 0.176 0.180 0.180 0.211
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.212 0.231 0.251 0.254 0.254 0.261 0.264 0.267
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 1 B1u 8 A1g 3 Eg
0.267 0.275 0.319 0.319 0.319 0.321 0.337 0.337
3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
0.357 0.381 0.381 0.395 0.396 0.399 0.399 0.416
10 A1g 11 Eu 11 Eu 7 B1g 4 A2u 12 Eu 12 Eu 3 A2g
0.419 0.430 0.437 0.437 0.449 0.482 0.493 0.493
4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u 5 Eg 5 Eg
0.493 0.525 0.573 0.578 0.578 0.580 0.628 0.636
8 B1g 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu
0.636 0.642 0.644 0.644 0.675 0.722 0.737 0.739
15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 2 B1u 16 Eu
0.739 0.751 0.781 0.808 0.808 0.809 0.809 0.823
16 Eu 6 A2u 11 B1g 7 Eg 7 Eg 5 A2g 13 A1g 17 Eu
0.823 0.852 0.857 0.880 0.890 0.890 0.921 0.921
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
0.937 0.970 0.970 0.979 0.993 1.006 1.010 1.047
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g
1.054 1.054 1.054 1.069 1.069 1.112 1.112 1.114
2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 10 Eg 10 Eg 14 B1g
1.149 1.149 1.180 1.200 1.219 1.257 1.274 1.274
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
1.279 1.282 1.355 1.355 1.364 1.379 1.392 1.412
7 B2u 17 A1g 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.412 1.487 1.519 1.531 1.531 1.537 1.603 1.617
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.617 1.647 1.660 1.660 1.674 1.688 1.754 1.767
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
1.767 1.777 1.777 1.798 1.864 1.866 1.866 1.899
13 Eg 26 Eu 26 Eu 17 B1g 19 A1g 27 Eu 27 Eu 18 B1g
1.903 1.964 2.002 2.002 2.051 2.051 2.130 2.163
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.180 2.180 2.180 2.357 2.383 2.431 2.464 2.613
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.613 2.675 2.677 2.820 2.820 2.827 2.842 2.907
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
2.921 2.923 2.936 2.978 2.978 3.061 3.087 3.087
13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.174 3.174 3.215 3.235 3.245 3.264 3.264 3.272
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
3.288 3.308 3.308 3.413 3.448 3.448 3.497 3.497
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
3.501 3.539 3.601 3.615 3.616 3.616 3.625 3.625
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
3.644 3.702 3.702 3.730 3.789 3.797 3.863 3.865
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
3.865 3.916 3.916 3.991 3.991 4.003 4.038 4.042
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
4.154 4.238 4.238 4.258 4.258 4.312 4.322 4.337
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.432 4.432 4.474 4.533 4.658 4.658 4.677 4.739
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.748 4.749 4.801 4.825 4.825 5.037 5.040 5.150
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.191 5.191 5.319 5.319 5.441 5.537 5.570 5.570
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.643 5.866 5.927 5.927 6.105 6.542 6.542 6.773
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.297 14.229 15.019 16.423 16.423
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.240 -10.239 -10.239 -10.239 -0.894 -0.646 -0.646 -0.533
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.521 -0.402 -0.370 -0.370 -0.335
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
-0.066 -0.066 0.008 0.018 0.018 0.036 0.059 0.070
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.073 0.080 0.080 0.094 0.094 0.094 0.097 0.101
5 A1g 5 Eu 5 Eu 1 B2u 2 Eg 2 Eg 4 B1g 6 A1g
0.109 0.109 0.148 0.152 0.179 0.179 0.182 0.191
6 Eu 6 Eu 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.191 0.219 0.220 0.235 0.258 0.258 0.262 0.272
8 Eu 5 B1g 3 A2u 3 B2g 9 Eu 9 Eu 6 B1g 8 A1g
0.278 0.278 0.278 0.280 0.326 0.332 0.332 0.341
1 B1u 3 Eg 3 Eg 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
0.348 0.348 0.360 0.386 0.386 0.409 0.411 0.411
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu
0.413 0.422 0.423 0.442 0.444 0.444 0.466 0.490
4 A2u 3 A2g 4 B2g 4 B2u 13 Eu 13 Eu 5 A2u 1 A1u
0.507 0.508 0.508 0.529 0.580 0.582 0.582 0.585
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.633 0.642 0.642 0.653 0.666 0.666 0.686 0.743
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
0.744 0.744 0.765 0.768 0.797 0.813 0.818 0.818
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 7 Eg 7 Eg
0.819 0.830 0.830 0.858 0.872 0.892 0.907 0.907
13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
0.939 0.939 0.949 0.981 0.982 0.982 1.000 1.017
18 Eu 18 Eu 12 B1g 7 B2g 19 Eu 19 Eu 3 B1u 15 A1g
1.024 1.049 1.060 1.060 1.065 1.087 1.087 1.125
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
1.126 1.126 1.154 1.154 1.200 1.205 1.224 1.265
10 Eg 10 Eg 21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g
1.283 1.283 1.291 1.295 1.363 1.363 1.372 1.393
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.405 1.443 1.443 1.493 1.539 1.545 1.545 1.552
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.630 1.634 1.634 1.651 1.679 1.679 1.701 1.705
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g
1.771 1.782 1.782 1.789 1.789 1.816 1.871 1.884
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
1.884 1.911 1.919 1.974 2.022 2.022 2.058 2.058
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.152 2.182 2.190 2.190 2.197 2.385 2.395 2.437
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.498 2.629 2.629 2.683 2.690 2.851 2.860 2.861
11 A2u 30 Eu 30 Eu 21 A1g 20 B1g 12 A2u 22 A1g 15 Eg
2.861 2.929 2.941 2.963 2.963 2.986 2.986 3.074
15 Eg 11 B2g 13 A2u 5 B1u 11 B2u 31 Eu 31 Eu 12 B2g
3.107 3.107 3.200 3.200 3.224 3.238 3.276 3.282
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g
3.287 3.287 3.310 3.333 3.333 3.427 3.470 3.470
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.513 3.513 3.513 3.566 3.630 3.632 3.641 3.641
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg
3.645 3.645 3.657 3.716 3.716 3.737 3.802 3.806
35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
3.892 3.893 3.893 3.919 3.919 3.996 3.996 4.015
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.063 4.075 4.174 4.241 4.241 4.274 4.274 4.322
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.338 4.356 4.453 4.453 4.482 4.540 4.665 4.665
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.680 4.743 4.753 4.763 4.825 4.826 4.826 5.044
15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g
5.052 5.148 5.206 5.206 5.325 5.325 5.442 5.542
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.573 5.573 5.646 5.885 5.933 5.933 6.108 6.545
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.545 6.777 7.302 14.241 15.031 16.433 16.433
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.502281 0.515836
2 C -0.502281 0.515836
3 C -0.502281 0.515836
4 C -0.502281 0.515836
5 H 0.502281 -0.015836
6 H 0.502281 -0.015836
7 H 0.502281 -0.015836
8 H 0.502281 -0.015836
--------------------------------------------------------
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 -21.6822 XY -0.0000 YY -21.6822
XZ -0.0000 YZ -0.0000 ZZ -27.0833
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 -109.6074 XXXY -0.0000 XXYY -45.6513
XYYY -0.0000 YYYY -109.6074 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.5054 XYZZ 0.0000 YYZZ -30.5054
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -33.8602
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1412:10:032021WedApr1412:10:032021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 396.73s(wall), 394.82s(cpu)
Wed Apr 14 12:10:03 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-PBE0
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_PBE0_avtz.inp CBD_sf_td_PBE0_avtz.log

49
D4h/spin-flip/SF-TDDFT/PBE0/AVTZ/slurm-1160547.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/PBE0/AVTZ
input file: CBD_sf_td_PBE0_avtz.inp
output file: CBD_sf_td_PBE0_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem35638
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem35638
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem35638
workdir0: /mnt/beegfs/tmpdir/qchem35638
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem35638/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem35638.0 -- /mnt/beegfs/tmpdir/qchem35638.-1
rm -rf /mnt/beegfs/tmpdir/qchem35638

8
D4h/spin-flip/SF-TDDFT/functional.sh
View File

@ -42,7 +42,7 @@ echo '$end' >> CBD_sf_td_$1_6_31G_d.inp
echo -e '#!/bin/bash' > q_chem echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -n 4' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem
@ -88,7 +88,7 @@ echo '$end' >> CBD_sf_td_$1_avdz.inp
echo -e '#!/bin/bash' > q_chem echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -n 4' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem
@ -134,7 +134,7 @@ echo '$end' >> CBD_sf_td_$1_avtz.inp
echo -e '#!/bin/bash' > q_chem echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -n 4' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem
@ -180,7 +180,7 @@ echo '$end' >> CBD_sf_td_$1_avqz.inp
echo -e '#!/bin/bash' > q_chem echo -e '#!/bin/bash' > q_chem
echo -e "#SBATCH --job-name=SF-$1" >> q_chem echo -e "#SBATCH --job-name=SF-$1" >> q_chem
echo -e '#SBATCH --nodes=1' >> q_chem echo -e '#SBATCH --nodes=1' >> q_chem
echo -e '#SBATCH -n 8' >> q_chem echo -e '#SBATCH -n 4' >> q_chem
echo -e '#SBATCH -p q-chem' >> q_chem echo -e '#SBATCH -p q-chem' >> q_chem
echo -e '#SBATCH --mem=20000' >> q_chem echo -e '#SBATCH --mem=20000' >> q_chem

31
D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

409
D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/CBD_sf_td_wB97X-V_6_31G_d.log Normal file
View File

@ -0,0 +1,409 @@
Running Job 1 of 1 CBD_sf_td_wB97X-V_6_31G_d.inp
qchem CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_6_31G_d.inp_37469.0 /mnt/beegfs/tmpdir/qchem37469/
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 Wed Apr 14 13:24:40 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37469//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = 6-31+G*
PURECART = 1111
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 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 6-31+G(d)
There are 28 shells and 80 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.37E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.7796264651 3.96e-02
2 -154.6016194808 2.08e-03
3 -154.6163418964 1.05e-03
4 -154.6199866295 2.28e-04
5 -154.6202178243 2.51e-05
6 -154.6202237592 7.67e-06
7 -154.6202243644 1.82e-06
8 -154.6202243989 3.13e-07
9 -154.6202244005 4.30e-08
10 -154.6202243998 5.46e-09
11 -154.6202244009 7.62e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 48.93s wall 49.00s
<S^2> = 2.004124046
SCF energy in the final basis set = -154.6202244009
Total energy in the final basis set = -154.6202244009
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.007746 0.001402
2 0 8 0.001787 0.000308
3 0 8 0.000416 0.000118
4 1 7 0.000114 0.000030
5 4 4 0.000038 0.000015
6 5 3 0.000039 0.000024
7 5 3 0.000020 0.000009
8 6 2 0.000007 0.000002
9 8 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.7309
Total energy for state 1: -154.59336359 au
<S**2> : 0.0234
S( 1) --> S( 1) amplitude = 0.6933 alpha
S( 2) --> S( 2) amplitude = 0.6933 alpha
Excited state 2: excitation energy (eV) = 0.7713
Total energy for state 2: -154.59188083 au
<S**2> : 2.0054
S( 1) --> S( 1) amplitude = 0.6966 alpha
S( 2) --> S( 2) amplitude = -0.6966 alpha
Excited state 3: excitation energy (eV) = 1.3308
Total energy for state 3: -154.57131873 au
<S**2> : 0.0090
S( 1) --> S( 2) amplitude = 0.6989 alpha
S( 2) --> S( 1) amplitude = -0.6989 alpha
Excited state 4: excitation energy (eV) = 1.4014
Total energy for state 4: -154.56872308 au
<S**2> : 0.0085
S( 1) --> S( 2) amplitude = 0.6989 alpha
S( 2) --> S( 1) amplitude = 0.6989 alpha
Excited state 5: excitation energy (eV) = 5.5243
Total energy for state 5: -154.41721129 au
<S**2> : 1.0173
S( 1) --> V( 1) amplitude = 0.6857 alpha
S( 2) --> V( 2) amplitude = 0.6857 alpha
Excited state 6: excitation energy (eV) = 5.6320
Total energy for state 6: -154.41325096 au
<S**2> : 1.0097
S( 1) --> V( 1) amplitude = 0.6893 alpha
S( 2) --> V( 2) amplitude = -0.6893 alpha
Excited state 7: excitation energy (eV) = 5.6931
Total energy for state 7: -154.41100709 au
<S**2> : 1.0102
S( 1) --> V( 2) amplitude = 0.6795 alpha
S( 2) --> V( 1) amplitude = 0.6795 alpha
Excited state 8: excitation energy (eV) = 5.8010
Total energy for state 8: -154.40704273 au
<S**2> : 1.0050
S( 1) --> V( 2) amplitude = -0.6840 alpha
S( 2) --> V( 1) amplitude = 0.6840 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 6.29s
System time 0.00s
Wall time 6.79s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.299 -10.299 -10.299 -10.298 -1.028 -0.781 -0.781 -0.642
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.639 -0.510 -0.506 -0.471 -0.471 -0.277 -0.277
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.080 0.080 0.080 0.100 0.119 0.120 0.134 0.154
4 Eu 4 Eu 4 A1g 3 B1g 1 B2u 2 A2u 2 B2g 5 A1g
0.155 0.155 0.165 0.165 0.218 0.218 0.237 0.237
2 Eg 2 Eg 5 Eu 5 Eu 1 A2g 2 B2u 6 Eu 6 Eu
0.272 0.292 0.315 0.315 0.350 0.392 0.392 0.433
4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu 8 Eu 2 A2g
0.697 0.699 0.787 0.787 0.803 0.803 0.822 0.822
3 B2g 6 B1g 3 A2u 7 A1g 3 Eg 3 Eg 9 Eu 9 Eu
0.854 0.917 0.948 1.000 1.000 1.020 1.118 1.147
3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g 9 A1g 11 Eu
1.147 1.324 1.343 1.343 1.390 1.412 1.622 1.622
11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u 4 Eg 4 Eg
1.716 1.753 1.961 2.080 2.086 2.086 2.275 2.275
10 A1g 9 B1g 4 B2g 11 A1g 13 Eu 13 Eu 5 Eg 5 Eg
2.405 2.512 2.520 2.520 2.758 2.758 2.776 3.040
1 A1u 4 B2u 14 Eu 14 Eu 15 Eu 15 Eu 10 B1g 4 A2g
3.157
11 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.293 -10.293 -10.293 -10.293 -1.005 -0.754 -0.754 -0.633
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.624 -0.493 -0.462 -0.462 -0.419
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.011 0.011 0.082 0.082 0.083 0.102 0.126 0.135
1 Eg 1 Eg 4 Eu 4 Eu 4 A1g 3 B1g 2 A2u 2 B2g
0.156 0.160 0.166 0.166 0.172 0.172 0.219 0.240
5 A1g 1 B2u 5 Eu 5 Eu 2 Eg 2 Eg 1 A2g 6 Eu
0.240 0.272 0.276 0.296 0.331 0.331 0.361 0.397
6 Eu 2 B2u 4 B1g 6 A1g 7 Eu 7 Eu 5 B1g 8 Eu
0.397 0.442 0.701 0.721 0.791 0.815 0.832 0.832
8 Eu 2 A2g 3 B2g 6 B1g 7 A1g 3 A2u 9 Eu 9 Eu
0.833 0.833 0.882 0.928 0.953 1.009 1.009 1.028
3 Eg 3 Eg 3 B2u 8 A1g 3 A2g 10 Eu 10 Eu 7 B1g
1.126 1.158 1.158 1.331 1.352 1.352 1.426 1.455
9 A1g 11 Eu 11 Eu 8 B1g 12 Eu 12 Eu 4 A2u 1 B1u
1.658 1.658 1.723 1.765 1.970 2.110 2.110 2.119
4 Eg 4 Eg 10 A1g 9 B1g 4 B2g 13 Eu 13 Eu 11 A1g
2.309 2.309 2.442 2.532 2.532 2.545 2.776 2.776
5 Eg 5 Eg 1 A1u 14 Eu 14 Eu 4 B2u 15 Eu 15 Eu
2.807 3.049 3.167
10 B1g 4 A2g 11 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.213088 0.525450
2 C -0.213088 0.525450
3 C -0.213088 0.525450
4 C -0.213088 0.525450
5 H 0.213088 -0.025450
6 H 0.213088 -0.025450
7 H 0.213088 -0.025450
8 H 0.213088 -0.025450
--------------------------------------------------------
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 -21.7973 XY 0.0000 YY -21.7973
XZ 0.0000 YZ 0.0000 ZZ -27.5023
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 -111.3415 XXXY -0.0000 XXYY -45.9094
XYYY 0.0000 YYYY -111.3415 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -31.2938 XYZZ -0.0000 YYZZ -31.2938
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.2773
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedApr1413:25:372021WedApr1413:25:372021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 57.07s(wall), 55.56s(cpu)
Wed Apr 14 13:25:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-wB97X-V
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_wB97X-V_6_31G_d.inp CBD_sf_td_wB97X-V_6_31G_d.log

49
D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d/slurm-1160559.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/wB97X-V/6-31+G_d
input file: CBD_sf_td_wB97X-V_6_31G_d.inp
output file: CBD_sf_td_wB97X-V_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem37469
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37469
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem37469
workdir0: /mnt/beegfs/tmpdir/qchem37469
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37469/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem37469.0 -- /mnt/beegfs/tmpdir/qchem37469.-1
rm -rf /mnt/beegfs/tmpdir/qchem37469

30
D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

448
D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/CBD_sf_td_wB97X-V_avdz.log Normal file
View File

@ -0,0 +1,448 @@
Running Job 1 of 1 CBD_sf_td_wB97X-V_avdz.inp
qchem CBD_sf_td_wB97X-V_avdz.inp_37439.0 /mnt/beegfs/tmpdir/qchem37439/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avdz.inp_37439.0 /mnt/beegfs/tmpdir/qchem37439/
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 Wed Apr 14 13:24:40 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37439//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVDZ
There are 56 shells and 128 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
Smallest overlap matrix eigenvalue = 1.01E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8424495644 2.57e-02
2 -154.6100120387 1.57e-03
3 -154.6276804784 9.19e-04
4 -154.6349098049 1.38e-04
5 -154.6351422617 1.49e-05
6 -154.6351472747 4.91e-06
7 -154.6351479147 1.18e-06
8 -154.6351479536 1.88e-07
9 -154.6351479534 2.88e-08
10 -154.6351479541 4.51e-09
11 -154.6351479547 6.25e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 61.65s wall 63.00s
<S^2> = 2.004794342
SCF energy in the final basis set = -154.6351479547
Total energy in the final basis set = -154.6351479547
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.006908 0.001062
2 0 10 0.001993 0.000299
3 0 10 0.000613 0.000121
4 1 9 0.000231 0.000053
5 4 6 0.000060 0.000015
6 4 6 0.000038 0.000010
7 6 4 0.000022 0.000006
8 6 4 0.000010 0.000003
9 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.7244
Total energy for state 1: -154.60852651 au
<S**2> : 0.0243
S( 1) --> S( 1) amplitude = -0.6934 alpha
S( 2) --> S( 2) amplitude = 0.6934 alpha
Excited state 2: excitation energy (eV) = 0.7530
Total energy for state 2: -154.60747521 au
<S**2> : 2.0074
S( 1) --> S( 1) amplitude = 0.6966 alpha
S( 2) --> S( 2) amplitude = 0.6966 alpha
Excited state 3: excitation energy (eV) = 1.3007
Total energy for state 3: -154.58734754 au
<S**2> : 0.0113
S( 1) --> S( 2) amplitude = 0.6985 alpha
S( 2) --> S( 1) amplitude = 0.6985 alpha
Excited state 4: excitation energy (eV) = 1.3888
Total energy for state 4: -154.58410907 au
<S**2> : 0.0092
S( 1) --> S( 2) amplitude = -0.6988 alpha
S( 2) --> S( 1) amplitude = 0.6988 alpha
Excited state 5: excitation energy (eV) = 4.9448
Total energy for state 5: -154.45342998 au
<S**2> : 1.0099
S( 2) --> V( 1) amplitude = 0.9406 alpha
S( 2) --> V( 16) amplitude = 0.3006 alpha
Excited state 6: excitation energy (eV) = 4.9448
Total energy for state 6: -154.45342998 au
<S**2> : 1.0099
S( 1) --> V( 1) amplitude = 0.9406 alpha
S( 1) --> V( 16) amplitude = 0.3006 alpha
Excited state 7: excitation energy (eV) = 5.2904
Total energy for state 7: -154.44073076 au
<S**2> : 1.0155
S( 1) --> V( 2) amplitude = -0.6383 alpha
S( 1) --> V( 7) amplitude = -0.2490 alpha
S( 2) --> V( 3) amplitude = 0.6383 alpha
S( 2) --> V( 8) amplitude = 0.2490 alpha
Excited state 8: excitation energy (eV) = 5.3791
Total energy for state 8: -154.43746996 au
<S**2> : 1.0093
S( 1) --> V( 2) amplitude = 0.6473 alpha
S( 1) --> V( 7) amplitude = 0.2263 alpha
S( 2) --> V( 3) amplitude = 0.6473 alpha
S( 2) --> V( 8) amplitude = 0.2263 alpha
Excited state 9: excitation energy (eV) = 5.4457
Total energy for state 9: -154.43502264 au
<S**2> : 1.0094
S( 1) --> V( 3) amplitude = 0.6358 alpha
S( 1) --> V( 8) amplitude = 0.2781 alpha
S( 2) --> V( 2) amplitude = -0.6358 alpha
S( 2) --> V( 7) amplitude = -0.2781 alpha
Excited state 10: excitation energy (eV) = 5.5325
Total energy for state 10: -154.43183130 au
<S**2> : 1.0054
S( 1) --> V( 3) amplitude = 0.6457 alpha
S( 1) --> V( 8) amplitude = 0.2555 alpha
S( 2) --> V( 2) amplitude = 0.6457 alpha
S( 2) --> V( 7) amplitude = 0.2555 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 46.39s
System time 0.00s
Wall time 47.93s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.301 -10.301 -10.301 -10.300 -1.028 -0.781 -0.781 -0.641
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.637 -0.510 -0.506 -0.469 -0.469 -0.278 -0.278
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.038 0.045 0.045 0.060 0.108 0.115 0.120 0.128
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 Eu
0.128 0.131 0.140 0.140 0.153 0.163 0.163 0.167
5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g
0.192 0.194 0.247 0.247 0.277 0.287 0.287 0.317
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.341 0.359 0.380 0.380 0.382 0.393 0.429 0.429
6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g 3 Eg 3 Eg
0.433 0.438 0.486 0.497 0.507 0.507 0.553 0.553
8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu
0.569 0.578 0.578 0.585 0.597 0.616 0.616 0.644
3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu 12 Eu 4 A2u
0.682 0.688 0.706 0.706 0.724 0.796 0.796 0.802
8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 5 Eg 5 Eg 9 B1g
0.803 0.823 0.942 0.942 0.954 0.957 0.957 0.967
1 A1u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 10 B1g
1.016 1.016 1.083 1.190 1.220 1.245 1.285 1.299
15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u
1.343 1.387 1.387 1.436 1.496 1.504 1.504 1.581
6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 17 Eu 14 A1g
1.595 1.597 1.597 1.617 1.709 1.709 1.718 1.718
12 B1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu 8 Eg 8 Eg
1.774 1.871 1.890 1.890 1.983 2.050 2.083 2.113
6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu
2.113 2.127 2.152 2.152 2.196 2.444 2.526 2.545
20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu
2.545 2.560 2.643 2.643 2.825 3.266 3.446 3.446
21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu
4.205
16 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.295 -10.295 -10.295 -10.295 -1.005 -0.753 -0.753 -0.632
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.623 -0.494 -0.460 -0.460 -0.422
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.009 0.009 0.040 0.047 0.047 0.061 0.114 0.122
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.130 0.130 0.133 0.151 0.154 0.154 0.156 0.165
5 Eu 5 Eu 5 A1g 1 B2u 2 Eg 2 Eg 4 B1g 6 Eu
0.165 0.168 0.195 0.244 0.250 0.250 0.281 0.298
6 Eu 6 A1g 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu
0.298 0.323 0.348 0.365 0.384 0.384 0.386 0.394
8 Eu 5 B1g 6 B1g 3 A2u 9 Eu 9 Eu 2 A2g 3 B2g
0.435 0.435 0.438 0.453 0.499 0.500 0.516 0.516
3 Eg 3 Eg 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu
0.556 0.556 0.575 0.587 0.587 0.587 0.612 0.621
11 Eu 11 Eu 3 A2g 4 Eg 4 Eg 10 A1g 7 B1g 12 Eu
0.621 0.652 0.683 0.689 0.709 0.709 0.751 0.802
12 Eu 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u
0.803 0.806 0.806 0.837 0.945 0.945 0.958 0.975
9 B1g 5 Eg 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg
0.975 0.981 1.019 1.019 1.090 1.192 1.221 1.253
6 Eg 10 B1g 15 Eu 15 Eu 11 A1g 12 A1g 11 B1g 5 B2g
1.296 1.325 1.358 1.389 1.389 1.443 1.499 1.513
5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu
1.513 1.595 1.596 1.614 1.614 1.621 1.727 1.727
17 Eu 12 B1g 14 A1g 7 Eg 7 Eg 5 A2g 18 Eu 18 Eu
1.738 1.738 1.787 1.881 1.894 1.894 1.983 2.072
8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g
2.113 2.116 2.116 2.144 2.168 2.168 2.201 2.448
2 A1u 20 Eu 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g
2.546 2.551 2.551 2.564 2.654 2.654 2.830 3.277
7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g
3.457 3.457 4.215
23 Eu 23 Eu 16 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.391175 0.549714
2 C 0.391175 0.549714
3 C 0.391175 0.549714
4 C 0.391175 0.549714
5 H -0.391175 -0.049714
6 H -0.391175 -0.049714
7 H -0.391175 -0.049714
8 H -0.391175 -0.049714
--------------------------------------------------------
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 -21.8397 XY -0.0000 YY -21.8397
XZ -0.0000 YZ -0.0000 ZZ -27.2924
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 -110.7746 XXXY 0.0000 XXYY -46.4165
XYYY 0.0000 YYYY -110.7746 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.6379 XYZZ 0.0000 YYZZ -30.6379
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.8347
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:26:312021WedApr1413:26:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 110.96s(wall), 108.29s(cpu)
Wed Apr 14 13:26:31 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-wB97X-V
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_wB97X-V_avdz.inp CBD_sf_td_wB97X-V_avdz.log

49
D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ/slurm-1160560.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/wB97X-V/AVDZ
input file: CBD_sf_td_wB97X-V_avdz.inp
output file: CBD_sf_td_wB97X-V_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem37439
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37439
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem37439
workdir0: /mnt/beegfs/tmpdir/qchem37439
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37439/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem37439.0 -- /mnt/beegfs/tmpdir/qchem37439.-1
rm -rf /mnt/beegfs/tmpdir/qchem37439

30
D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

641
D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X-V_avqz.log Normal file
View File

@ -0,0 +1,641 @@
Running Job 1 of 1 CBD_sf_td_wB97X-V_avqz.inp
qchem CBD_sf_td_wB97X-V_avqz.inp_37865.0 /mnt/beegfs/tmpdir/qchem37865/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avqz.inp_37865.0 /mnt/beegfs/tmpdir/qchem37865/
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 Wed Apr 14 13:26:44 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37865//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 9128 shell pairs
There are 126416 function pairs ( 204748 Cartesian)
Smallest overlap matrix eigenvalue = 5.72E-07
Linear dependence detected in AO basis
Tighter screening thresholds may be required for diffuse basis sets
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
Number of orthogonalized atomic orbitals = 503
Maximum deviation from orthogonality = 3.302E-10
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8512543361 6.61e-03
2 -154.6527793317 4.38e-04
3 -154.6710584397 2.67e-04
4 -154.6795329304 4.00e-05
5 -154.6797981343 4.53e-06
6 -154.6798039407 1.47e-06
7 -154.6798047268 4.07e-07
8 -154.6798047908 7.34e-08
9 -154.6798047951 1.02e-08
10 -154.6798047950 1.85e-09
11 -154.6798047939 3.35e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1218.03s wall 1232.00s
<S^2> = 2.005218663
SCF energy in the final basis set = -154.6798047939
Total energy in the final basis set = -154.6798047939
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.003264 0.000525
2 0 10 0.001124 0.000177
3 0 10 0.000362 0.000070
4 2 8 0.000156 0.000032
5 4 6 0.000054 0.000014
6 4 6 0.000028 0.000008
7 6 4 0.000017 0.000004
8 6 4 0.000009 0.000002
9 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.7455
Total energy for state 1: -154.65240885 au
<S**2> : 0.0248
S( 1) --> S( 1) amplitude = 0.6912 alpha
S( 2) --> S( 2) amplitude = 0.6912 alpha
Excited state 2: excitation energy (eV) = 0.7720
Total energy for state 2: -154.65143293 au
<S**2> : 2.0082
S( 1) --> S( 1) amplitude = 0.6944 alpha
S( 2) --> S( 2) amplitude = -0.6944 alpha
Excited state 3: excitation energy (eV) = 1.3175
Total energy for state 3: -154.63138701 au
<S**2> : 0.0120
S( 1) --> S( 2) amplitude = 0.6964 alpha
S( 2) --> S( 1) amplitude = -0.6964 alpha
Excited state 4: excitation energy (eV) = 1.4076
Total energy for state 4: -154.62807503 au
<S**2> : 0.0097
S( 1) --> S( 2) amplitude = 0.6967 alpha
S( 2) --> S( 1) amplitude = 0.6967 alpha
Excited state 5: excitation energy (eV) = 4.9305
Total energy for state 5: -154.49861181 au
<S**2> : 1.0100
S( 2) --> V( 1) amplitude = 0.8879 alpha
S( 2) --> V( 9) amplitude = -0.1921 alpha
S( 2) --> V( 13) amplitude = -0.3873 alpha
Excited state 6: excitation energy (eV) = 4.9305
Total energy for state 6: -154.49861181 au
<S**2> : 1.0100
S( 1) --> V( 1) amplitude = 0.8879 alpha
S( 1) --> V( 9) amplitude = -0.1921 alpha
S( 1) --> V( 13) amplitude = -0.3873 alpha
Excited state 7: excitation energy (eV) = 5.2752
Total energy for state 7: -154.48594392 au
<S**2> : 1.0153
S( 1) --> V( 2) amplitude = -0.5868 alpha
S( 1) --> V( 7) amplitude = 0.3428 alpha
S( 2) --> V( 3) amplitude = 0.5868 alpha
S( 2) --> V( 8) amplitude = 0.3428 alpha
Excited state 8: excitation energy (eV) = 5.3599
Total energy for state 8: -154.48283298 au
<S**2> : 1.0094
S( 1) --> V( 2) amplitude = 0.5993 alpha
S( 1) --> V( 7) amplitude = -0.3235 alpha
S( 2) --> V( 3) amplitude = 0.5993 alpha
S( 2) --> V( 8) amplitude = 0.3235 alpha
Excited state 9: excitation energy (eV) = 5.4207
Total energy for state 9: -154.48059824 au
<S**2> : 1.0096
S( 1) --> V( 3) amplitude = 0.5901 alpha
S( 1) --> V( 8) amplitude = 0.3516 alpha
S( 2) --> V( 2) amplitude = -0.5901 alpha
S( 2) --> V( 7) amplitude = 0.3516 alpha
Excited state 10: excitation energy (eV) = 5.5029
Total energy for state 10: -154.47757620 au
<S**2> : 1.0058
S( 1) --> V( 3) amplitude = 0.6036 alpha
S( 1) --> V( 8) amplitude = 0.3321 alpha
S( 2) --> V( 2) amplitude = 0.6036 alpha
S( 2) --> V( 7) amplitude = -0.3321 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 13092.84s
System time 0.00s
Wall time 13101.44s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.288 -10.288 -10.288 -10.287 -1.025 -0.779 -0.779 -0.641
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.637 -0.511 -0.506 -0.469 -0.469 -0.278 -0.278
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.028 0.033 0.033 0.045 0.076 0.086 0.095 0.095
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 2 Eg 2 Eg
0.095 0.095 0.096 0.104 0.116 0.116 0.120 0.120
5 Eu 5 Eu 5 A1g 1 B2u 6 A1g 4 B1g 6 Eu 6 Eu
0.143 0.144 0.194 0.194 0.207 0.213 0.213 0.223
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 3 A2u
0.231 0.233 0.256 0.262 0.266 0.266 0.266 0.266
5 B1g 3 B2g 8 A1g 6 B1g 3 Eg 3 Eg 9 Eu 9 Eu
0.266 0.299 0.299 0.308 0.310 0.317 0.337 0.348
1 B1u 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u 4 A2u 10 Eu
0.348 0.354 0.368 0.368 0.368 0.390 0.390 0.391
10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2u
0.401 0.410 0.411 0.411 0.415 0.415 0.439 0.463
7 B1g 1 A1u 5 Eg 5 Eg 13 Eu 13 Eu 3 A2g 5 A2u
0.463 0.478 0.478 0.479 0.483 0.503 0.521 0.537
8 B1g 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g 5 B2g 15 Eu
0.537 0.555 0.567 0.567 0.621 0.625 0.627 0.639
15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 5 B2u 16 Eu
0.639 0.649 0.649 0.651 0.661 0.675 0.708 0.718
16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu
0.718 0.726 0.726 0.745 0.763 0.771 0.773 0.773
17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu
0.786 0.816 0.816 0.822 0.822 0.826 0.833 0.861
15 A1g 19 Eu 19 Eu 3 B1u 12 B1g 7 B2g 6 B2u 2 A1u
0.890 0.890 0.913 0.913 0.943 0.945 0.945 0.954
20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 21 Eu 21 Eu 10 Eg
0.954 0.967 1.000 1.002 1.010 1.035 1.035 1.076
10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu 22 Eu 8 B2g
1.085 1.086 1.096 1.100 1.119 1.119 1.124 1.124
7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu
1.132 1.132 1.184 1.187 1.208 1.213 1.217 1.237
24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 15 B1g 8 B2u 10 A2u
1.245 1.245 1.269 1.269 1.299 1.305 1.326 1.338
25 Eu 25 Eu 12 Eg 12 Eg 19 A1g 9 B2g 8 A2g 13 Eg
1.338 1.344 1.395 1.426 1.426 1.461 1.461 1.476
13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg
1.476 1.527 1.554 1.562 1.577 1.582 1.582 1.600
14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g
1.610 1.656 1.656 1.662 1.685 1.729 1.752 1.760
10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g 5 B1u 12 A2u
1.773 1.776 1.776 1.778 1.778 1.780 1.826 1.826
19 B1g 30 Eu 30 Eu 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg
1.837 1.853 1.953 1.953 1.960 1.960 1.972 1.984
11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg
1.984 2.007 2.009 2.015 2.018 2.025 2.025 2.036
17 Eg 11 B2u 12 B2g 6 B1u 13 A2u 33 Eu 33 Eu 24 A1g
2.039 2.060 2.061 2.063 2.086 2.111 2.134 2.142
20 B1g 5 A1u 11 A2g 25 A1g 21 B1g 14 A2u 13 B2g 18 Eg
2.142 2.186 2.193 2.193 2.205 2.217 2.217 2.243
18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 34 Eu 35 Eu
2.243 2.261 2.296 2.302 2.302 2.331 2.334 2.334
35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g 20 Eg 20 Eg
2.343 2.351 2.351 2.362 2.362 2.367 2.387 2.428
26 A1g 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u 13 B2u 38 Eu
2.428 2.467 2.467 2.469 2.517 2.528 2.541 2.549
38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu
2.549 2.578 2.614 2.614 2.653 2.660 2.667 2.667
39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg
2.682 2.692 2.733 2.733 2.734 2.752 2.772 2.775
15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g
2.785 2.821 2.953 2.957 2.960 2.972 2.990 2.990
14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 42 Eu 42 Eu
3.006 3.006 3.009 3.066 3.077 3.126 3.126 3.146
43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g
3.179 3.179 3.343 3.343 3.344 3.362 3.362 3.368
44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g
3.433 3.472 3.499 3.499 3.528 3.540 3.540 3.593
27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu
3.593 3.624 3.624 3.665 3.665 3.674 3.770 3.781
47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u
3.806 3.806 3.829 3.848 3.888 3.888 3.901 3.901
48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu
3.904 3.951 4.008 4.092 4.103 4.103 4.154 4.154
29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg
4.173 4.218 4.220 4.257 4.257 4.302 4.360 4.360
33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u
4.450 4.450 4.478 4.496 4.507 4.556 4.556 4.687
30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu
4.687 4.703 4.840 4.876 4.876 4.890 5.037 5.058
53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g
5.170 5.170 5.274 5.362 5.420 5.431 5.519 5.528
55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g
5.645 5.669 5.695 5.820 5.820 5.841 5.841 5.878
21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg
5.878 5.929 5.983 6.067 6.090 6.097 6.132 6.132
32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 57 Eu 57 Eu
6.138 6.138 6.146 6.206 6.206 6.221 6.247 6.247
33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg
6.309 6.314 6.329 6.390 6.390 6.392 6.438 6.461
35 B1g 13 B1u 22 B2u 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g
6.470 6.478 6.478 6.502 6.502 6.514 6.514 6.598
25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g
6.620 6.645 6.658 6.658 6.702 6.757 6.757 6.782
23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g
6.812 6.827 6.829 6.829 6.895 6.911 6.911 7.010
41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u
7.024 7.030 7.030 7.076 7.121 7.121 7.217 7.254
23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg
7.254 7.259 7.266 7.277 7.409 7.409 7.529 7.529
39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu
7.555 7.611 7.626 7.626 7.674 7.674 7.744 7.789
25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g
7.843 7.870 7.870 7.984 8.008 8.008 8.016 8.088
26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg
8.088 8.106 8.292 8.316 8.353 8.392 8.432 8.432
41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg
8.484 8.484 8.539 8.542 8.625 8.645 8.645 8.696
69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg 43 Eg 42 B1g
8.703 8.728 8.797 8.797 8.935 8.935 9.001 9.032
45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g
9.152 9.184 9.251 9.251 9.258 9.258 9.261 9.277
46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u
9.381 9.389 9.389 9.465 9.540 9.540 9.697 9.735
29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g
9.854 9.871 9.877 9.904 9.904 9.926 9.943 10.201
29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu
10.201 10.339 10.339 10.460 10.460 10.523 10.593 10.744
75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g
10.883 11.019 11.019 11.266 11.359 11.485 11.485 12.344
46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g
12.458 13.047 13.047 13.921 25.110 25.271 25.298 25.298
49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.282 -10.282 -10.282 -10.282 -1.002 -0.752 -0.752 -0.632
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.622 -0.494 -0.460 -0.460 -0.422
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.009 0.009 0.030 0.034 0.034 0.046 0.081 0.088
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.097 0.097 0.099 0.103 0.103 0.117 0.118 0.118
5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 1 B2u 6 A1g 4 B1g
0.121 0.121 0.145 0.197 0.197 0.204 0.210 0.218
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.218 0.227 0.234 0.235 0.257 0.266 0.268 0.268
8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 6 B1g 9 Eu 9 Eu
0.270 0.276 0.276 0.302 0.302 0.309 0.312 0.338
1 B1u 3 Eg 3 Eg 4 Eg 4 Eg 2 A2g 9 A1g 3 B2u
0.342 0.353 0.353 0.356 0.368 0.375 0.375 0.393
4 A2u 10 Eu 10 Eu 10 A1g 4 B2g 11 Eu 11 Eu 12 Eu
0.393 0.396 0.411 0.413 0.414 0.414 0.418 0.418
12 Eu 4 B2u 7 B1g 1 A1u 5 Eg 5 Eg 13 Eu 13 Eu
0.446 0.465 0.470 0.481 0.481 0.482 0.488 0.504
3 A2g 8 B1g 5 A2u 14 Eu 14 Eu 4 A2g 9 B1g 11 A1g
0.522 0.543 0.543 0.557 0.578 0.578 0.627 0.640
5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 5 B2u
0.643 0.645 0.645 0.653 0.653 0.660 0.663 0.680
2 B1u 16 Eu 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g
0.710 0.718 0.718 0.728 0.728 0.748 0.761 0.778
14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 18 Eu
0.778 0.780 0.787 0.817 0.817 0.823 0.826 0.828
18 Eu 7 A2u 15 A1g 19 Eu 19 Eu 3 B1u 7 B2g 12 B1g
0.833 0.862 0.891 0.891 0.920 0.920 0.944 0.944
6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 21 Eu 21 Eu
0.947 0.953 0.953 0.969 1.000 1.009 1.012 1.034
8 A2u 10 Eg 10 Eg 16 A1g 6 A2g 13 B1g 14 B1g 22 Eu
1.034 1.079 1.088 1.089 1.099 1.102 1.127 1.127
22 Eu 8 B2g 7 A2g 17 A1g 3 A1u 7 B2u 23 Eu 23 Eu
1.134 1.134 1.135 1.135 1.190 1.192 1.210 1.213
11 Eg 11 Eg 24 Eu 24 Eu 18 A1g 4 B1u 9 A2u 15 B1g
1.221 1.248 1.248 1.248 1.270 1.270 1.305 1.307
8 B2u 25 Eu 25 Eu 10 A2u 12 Eg 12 Eg 9 B2g 19 A1g
1.323 1.346 1.346 1.347 1.395 1.430 1.430 1.462
8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu
1.462 1.479 1.479 1.533 1.555 1.574 1.582 1.582
27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu
1.587 1.602 1.612 1.657 1.657 1.666 1.685 1.729
4 A1u 20 A1g 10 B2u 29 Eu 29 Eu 21 A1g 9 A2g 18 B1g
1.758 1.766 1.774 1.776 1.776 1.781 1.785 1.785
5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu
1.828 1.828 1.843 1.860 1.960 1.960 1.962 1.962
15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg
1.975 1.988 1.988 2.013 2.018 2.019 2.021 2.027
23 A1g 17 Eg 17 Eg 12 B2g 11 B2u 13 A2u 6 B1u 33 Eu
2.027 2.042 2.043 2.059 2.065 2.066 2.089 2.125
33 Eu 20 B1g 24 A1g 11 A2g 5 A1u 25 A1g 21 B1g 14 A2u
2.135 2.147 2.147 2.186 2.209 2.209 2.210 2.226
13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu
2.226 2.250 2.250 2.272 2.302 2.302 2.307 2.335
34 Eu 35 Eu 35 Eu 7 B1u 36 Eu 36 Eu 15 A2u 22 B1g
2.349 2.351 2.351 2.362 2.362 2.366 2.366 2.374
26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u
2.407 2.433 2.433 2.472 2.472 2.475 2.528 2.543
13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g
2.554 2.558 2.558 2.584 2.621 2.621 2.664 2.664
23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 13 A2g 6 A1u
2.675 2.675 2.688 2.697 2.741 2.741 2.744 2.763
23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u
2.774 2.783 2.788 2.823 2.960 2.960 2.962 2.977
24 B1g 28 A1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g
2.995 2.995 3.011 3.011 3.017 3.071 3.090 3.132
42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg
3.132 3.151 3.188 3.188 3.354 3.354 3.359 3.368
24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu
3.368 3.377 3.447 3.477 3.504 3.504 3.535 3.558
45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg
3.558 3.604 3.604 3.641 3.641 3.669 3.674 3.685
26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g
3.778 3.789 3.810 3.810 3.836 3.851 3.896 3.896
10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu
3.908 3.908 3.915 3.974 4.016 4.102 4.117 4.117
50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg
4.162 4.162 4.181 4.225 4.239 4.262 4.262 4.314
29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u
4.369 4.373 4.462 4.462 4.484 4.511 4.513 4.559
10 A1u 34 A1g 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu
4.559 4.692 4.692 4.706 4.850 4.889 4.889 4.908
52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g
5.039 5.064 5.177 5.177 5.281 5.367 5.435 5.450
19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u
5.530 5.548 5.657 5.684 5.719 5.841 5.841 5.861
21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu
5.861 5.897 5.897 5.944 6.008 6.084 6.114 6.118
56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g
6.142 6.142 6.165 6.165 6.171 6.225 6.225 6.227
57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 58 Eu 58 Eu 23 B2g
6.273 6.273 6.327 6.334 6.358 6.413 6.415 6.415
34 Eg 34 Eg 35 B1g 13 B1u 22 B2u 24 B2g 59 Eu 59 Eu
6.454 6.476 6.482 6.492 6.492 6.514 6.514 6.529
21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg
6.529 6.617 6.624 6.672 6.672 6.672 6.722 6.765
36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg
6.765 6.789 6.819 6.834 6.841 6.841 6.912 6.929
37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu
6.929 7.025 7.043 7.050 7.050 7.093 7.138 7.138
63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu
7.238 7.267 7.280 7.280 7.295 7.303 7.434 7.434
38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg
7.538 7.538 7.573 7.632 7.634 7.634 7.686 7.691
65 Eu 65 Eu 25 B2u 13 A1u 66 Eu 66 Eu 39 B1g 24 A2g
7.747 7.795 7.861 7.873 7.873 8.005 8.013 8.013
26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu
8.029 8.107 8.107 8.120 8.294 8.319 8.354 8.395
15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g
8.435 8.435 8.489 8.489 8.544 8.550 8.651 8.664
42 Eg 42 Eg 69 Eu 69 Eu 27 B2u 41 B1g 28 B2u 43 Eg
8.664 8.708 8.710 8.731 8.801 8.801 8.937 8.937
43 Eg 42 B1g 45 A1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu
9.001 9.033 9.155 9.188 9.255 9.255 9.259 9.259
16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg
9.262 9.285 9.384 9.391 9.391 9.478 9.542 9.542
27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg
9.698 9.739 9.857 9.877 9.888 9.910 9.910 9.926
47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g
9.949 10.202 10.202 10.350 10.350 10.461 10.461 10.526
28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g
10.594 10.746 10.884 11.022 11.022 11.279 11.363 11.488
29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu
11.488 12.347 12.458 13.048 13.048 13.923 25.118 25.281
78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g
25.307 25.307
80 Eu 80 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.672405 0.513241
2 C -0.672405 0.513241
3 C -0.672405 0.513241
4 C -0.672405 0.513241
5 H 0.672405 -0.013241
6 H 0.672405 -0.013241
7 H 0.672405 -0.013241
8 H 0.672405 -0.013241
--------------------------------------------------------
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 -21.7866 XY 0.0000 YY -21.7866
XZ -0.0000 YZ -0.0000 ZZ -27.2132
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 -110.2845 XXXY 0.0000 XXYY -45.8681
XYYY 0.0000 YYYY -110.2845 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -30.6223 XYZZ -0.0000 YYZZ -30.6223
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.2609
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1417:25:442021WedApr1417:25:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 14339.92s(wall), 14316.64s(cpu)
Wed Apr 14 17:25:44 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-wB97X-V
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_wB97X-V_avqz.inp CBD_sf_td_wB97X-V_avqz.log

49
D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ/slurm-1160562.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/wB97X-V/AVQZ
input file: CBD_sf_td_wB97X-V_avqz.inp
output file: CBD_sf_td_wB97X-V_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem37865
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37865
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem37865
workdir0: /mnt/beegfs/tmpdir/qchem37865
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37865/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem37865.0 -- /mnt/beegfs/tmpdir/qchem37865.-1
rm -rf /mnt/beegfs/tmpdir/qchem37865

30
D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.inp Normal file
View File

@ -0,0 +1,30 @@
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

537
D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/CBD_sf_td_wB97X-V_avtz.log Normal file
View File

@ -0,0 +1,537 @@
Running Job 1 of 1 CBD_sf_td_wB97X-V_avtz.inp
qchem CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_wB97X-V_avtz.inp_37667.0 /mnt/beegfs/tmpdir/qchem37667/
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 Wed Apr 14 13:25:47 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37667//
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: 30
NElect 28
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-V
$end
$molecule
0 3
C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
$end
$rem
JOBTYPE = sp
METHOD = wB97X-V
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
----------------------------------------------------------------
Molecular Point Group D4h NOp = 16
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 99.44981958 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
H ( 7)
H ( 8) 2.959141
A cutoff of 1.0D-12 yielded 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.12E-06
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000023 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 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
-----------------------------------------------------------------------
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
-------------------------------------------------------
OpenMP BLAS3 based DFT computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.8465020122 1.20e-02
2 -154.6427020420 7.86e-04
3 -154.6608618621 4.80e-04
4 -154.6692404816 6.96e-05
5 -154.6694945417 7.81e-06
6 -154.6694999750 2.57e-06
7 -154.6695007214 6.97e-07
8 -154.6695007758 1.24e-07
9 -154.6695007753 1.71e-08
10 -154.6695007958 3.79e-09
11 -154.6695007982 1.24e-09
12 -154.6695007847 1.73e-09
13 -154.6695007660 6.24e-09
14 -154.6695007721 2.41e-09
15 -154.6695007839 1.73e-09
16 -154.6695007799 1.09e-09
17 -154.6695007803 1.67e-09
18 -154.6695007794 2.08e-09
19 -154.6695007892 1.40e-09
20 -154.6695007762 3.38e-09
21 -154.6695007927 1.08e-09
22 -154.6695007879 2.79e-09
23 -154.6695007926 1.23e-09
24 -154.6695007942 2.13e-09
25 -154.6695007810 1.33e-09
26 -154.6695007803 4.28e-09
27 -154.6695007806 1.77e-09
28 -154.6695007899 8.98e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 396.02s wall 413.00s
<S^2> = 2.005185329
SCF energy in the final basis set = -154.6695007899
Total energy in the final basis set = -154.6695007899
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
NRoots was altered as: 8 --> 10
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 10 0.004505 0.000709
2 0 10 0.001457 0.000224
3 0 10 0.000466 0.000089
4 1 9 0.000209 0.000050
5 4 6 0.000067 0.000019
6 4 6 0.000036 0.000009
7 6 4 0.000019 0.000004
8 6 4 0.000009 0.000003
9 10 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.7431
Total energy for state 1: -154.64219264 au
<S**2> : 0.0247
S( 1) --> S( 1) amplitude = 0.6924 alpha
S( 2) --> S( 2) amplitude = 0.6924 alpha
Excited state 2: excitation energy (eV) = 0.7696
Total energy for state 2: -154.64121945 au
<S**2> : 2.0081
S( 1) --> S( 1) amplitude = 0.6956 alpha
S( 2) --> S( 2) amplitude = -0.6956 alpha
Excited state 3: excitation energy (eV) = 1.3148
Total energy for state 3: -154.62118394 au
<S**2> : 0.0119
S( 1) --> S( 2) amplitude = 0.6975 alpha
S( 2) --> S( 1) amplitude = -0.6975 alpha
Excited state 4: excitation energy (eV) = 1.4049
Total energy for state 4: -154.61787274 au
<S**2> : 0.0096
S( 1) --> S( 2) amplitude = 0.6978 alpha
S( 2) --> S( 1) amplitude = 0.6978 alpha
Excited state 5: excitation energy (eV) = 4.9348
Total energy for state 5: -154.48815068 au
<S**2> : 1.0101
S( 2) --> V( 1) amplitude = 0.9140 alpha
S( 2) --> V( 14) amplitude = -0.3688 alpha
Excited state 6: excitation energy (eV) = 4.9348
Total energy for state 6: -154.48815068 au
<S**2> : 1.0101
S( 1) --> V( 1) amplitude = 0.9140 alpha
S( 1) --> V( 14) amplitude = -0.3688 alpha
Excited state 7: excitation energy (eV) = 5.2822
Total energy for state 7: -154.47538461 au
<S**2> : 1.0155
S( 1) --> V( 2) amplitude = 0.6122 alpha
S( 1) --> V( 7) amplitude = -0.3027 alpha
S( 2) --> V( 3) amplitude = 0.6122 alpha
S( 2) --> V( 8) amplitude = 0.3027 alpha
Excited state 8: excitation energy (eV) = 5.3683
Total energy for state 8: -154.47221895 au
<S**2> : 1.0095
S( 1) --> V( 2) amplitude = 0.6233 alpha
S( 1) --> V( 7) amplitude = -0.2815 alpha
S( 2) --> V( 3) amplitude = -0.6233 alpha
S( 2) --> V( 8) amplitude = -0.2815 alpha
Excited state 9: excitation energy (eV) = 5.4313
Total energy for state 9: -154.46990449 au
<S**2> : 1.0097
S( 1) --> V( 3) amplitude = 0.6127 alpha
S( 1) --> V( 8) amplitude = 0.3190 alpha
S( 2) --> V( 2) amplitude = 0.6127 alpha
S( 2) --> V( 7) amplitude = -0.3190 alpha
Excited state 10: excitation energy (eV) = 5.5152
Total energy for state 10: -154.46681976 au
<S**2> : 1.0058
S( 1) --> V( 3) amplitude = -0.6247 alpha
S( 1) --> V( 8) amplitude = -0.2978 alpha
S( 2) --> V( 2) amplitude = 0.6247 alpha
S( 2) --> V( 7) amplitude = -0.2978 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 888.87s
System time 0.00s
Wall time 893.61s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.291 -10.290 -10.290 -10.290 -1.025 -0.779 -0.779 -0.641
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.637 -0.511 -0.506 -0.469 -0.469 -0.278 -0.278
2 B1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg
-- Virtual --
0.031 0.038 0.038 0.050 0.091 0.101 0.108 0.108
4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu
0.110 0.111 0.115 0.115 0.127 0.134 0.139 0.139
1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu
0.161 0.167 0.210 0.210 0.235 0.243 0.243 0.257
2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g
0.268 0.285 0.299 0.312 0.312 0.322 0.322 0.323
3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g
0.330 0.346 0.372 0.379 0.379 0.382 0.400 0.400
1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu
0.419 0.437 0.437 0.457 0.458 0.458 0.470 0.473
10 A1g 11 Eu 11 Eu 7 B1g 12 Eu 12 Eu 4 A2u 4 B2g
0.482 0.486 0.492 0.492 0.520 0.542 0.552 0.563
4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg
0.563 0.579 0.627 0.646 0.646 0.657 0.693 0.701
5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 10 B1g
0.703 0.703 0.721 0.721 0.751 0.800 0.812 0.812
15 Eu 15 Eu 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu
0.828 0.835 0.867 0.885 0.886 0.888 0.888 0.901
2 B1u 6 A2u 11 B1g 5 A2g 13 A1g 7 Eg 7 Eg 17 Eu
0.901 0.933 0.948 0.965 0.974 0.974 0.998 0.998
17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu
1.010 1.055 1.055 1.062 1.076 1.090 1.090 1.127
12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 6 B2u 13 B1g
1.129 1.129 1.139 1.157 1.157 1.198 1.201 1.201
20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g 10 Eg 10 Eg
1.227 1.227 1.275 1.276 1.309 1.335 1.364 1.364
21 Eu 21 Eu 8 A2u 6 A2g 16 A1g 15 B1g 22 Eu 22 Eu
1.367 1.370 1.441 1.441 1.452 1.467 1.486 1.506
17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg
1.506 1.574 1.614 1.623 1.623 1.627 1.695 1.710
11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu
1.710 1.738 1.757 1.757 1.771 1.779 1.846 1.863
25 Eu 9 B2g 12 Eg 12 Eg 10 A2u 8 A2g 16 B1g 13 Eg
1.863 1.868 1.868 1.887 1.955 1.955 1.955 1.990
13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 18 B1g
1.997 2.062 2.097 2.097 2.142 2.142 2.228 2.263
9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 4 A1u
2.272 2.275 2.275 2.450 2.474 2.518 2.567 2.708
9 A2g 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu
2.708 2.770 2.771 2.924 2.924 2.926 2.938 3.008
30 Eu 21 A1g 20 B1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g
3.020 3.026 3.036 3.072 3.072 3.160 3.186 3.186
13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu
3.274 3.274 3.311 3.330 3.345 3.363 3.363 3.365
16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 17 Eg 17 Eg 21 B1g
3.389 3.405 3.405 3.511 3.549 3.549 3.595 3.595
6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu
3.598 3.636 3.702 3.713 3.716 3.716 3.724 3.724
24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu
3.746 3.799 3.799 3.827 3.887 3.894 3.963 3.966
5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg
3.966 4.012 4.012 4.088 4.088 4.104 4.137 4.142
20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 13 B2u 6 A1u
4.255 4.334 4.334 4.356 4.356 4.408 4.423 4.433
24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g
4.532 4.532 4.571 4.630 4.755 4.755 4.774 4.835
21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 26 B1g
4.846 4.849 4.902 4.922 4.922 5.131 5.136 5.246
15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 27 B1g 28 A1g 14 A2g
5.291 5.291 5.414 5.414 5.538 5.633 5.664 5.664
23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu
5.734 5.965 6.021 6.021 6.197 6.634 6.634 6.868
29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g
7.387 14.285 15.074 16.472 16.472
29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
Beta MOs, Unrestricted
-- Occupied --
-10.285 -10.285 -10.285 -10.284 -1.003 -0.752 -0.752 -0.632
1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g
-0.622 -0.494 -0.460 -0.460 -0.422
2 B1g 1 B2g 3 Eu 3 Eu 1 A2u
-- Virtual --
0.009 0.009 0.034 0.039 0.039 0.051 0.096 0.103
1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g
0.110 0.110 0.114 0.126 0.126 0.129 0.133 0.136
5 Eu 5 Eu 5 A1g 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g
0.141 0.141 0.169 0.213 0.213 0.219 0.239 0.249
6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu
0.249 0.262 0.273 0.286 0.304 0.315 0.315 0.325
8 Eu 5 B1g 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g
0.328 0.328 0.336 0.348 0.374 0.384 0.384 0.399
3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u
0.407 0.407 0.420 0.442 0.442 0.461 0.461 0.467
10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g
0.473 0.480 0.487 0.492 0.495 0.495 0.528 0.543
4 B2g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u
0.555 0.568 0.568 0.582 0.630 0.649 0.649 0.656
8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g
0.694 0.706 0.706 0.707 0.729 0.729 0.755 0.813
5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u
0.816 0.816 0.844 0.852 0.881 0.889 0.891 0.892
16 Eu 16 Eu 6 A2u 2 B1u 11 B1g 5 A2g 13 A1g 7 Eg
0.892 0.901 0.901 0.936 0.951 0.975 0.982 0.982
7 Eg 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg
1.006 1.006 1.014 1.058 1.058 1.063 1.077 1.093
18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g
1.093 1.126 1.131 1.131 1.142 1.170 1.170 1.204
6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 14 B1g
1.204 1.204 1.227 1.227 1.275 1.281 1.314 1.334
10 Eg 10 Eg 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g
1.366 1.366 1.372 1.377 1.446 1.446 1.456 1.470
22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u
1.494 1.526 1.526 1.574 1.624 1.630 1.630 1.635
9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g
1.706 1.717 1.717 1.741 1.763 1.763 1.783 1.788
8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u
1.855 1.872 1.872 1.876 1.876 1.894 1.961 1.963
16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 19 A1g 27 Eu
1.963 1.996 1.999 2.070 2.106 2.106 2.147 2.147
27 Eu 18 B1g 9 B2u 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu
2.241 2.273 2.282 2.282 2.284 2.469 2.481 2.519
10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g
2.591 2.719 2.719 2.778 2.778 2.945 2.951 2.953
11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg
2.953 3.022 3.035 3.054 3.056 3.078 3.078 3.171
15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g
3.200 3.200 3.292 3.292 3.318 3.335 3.368 3.370
32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g
3.382 3.382 3.406 3.425 3.425 3.522 3.565 3.565
17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg
3.606 3.606 3.609 3.656 3.723 3.723 3.735 3.735
34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg
3.740 3.740 3.753 3.810 3.810 3.834 3.899 3.899
35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 14 B2g 23 B1g
3.984 3.988 3.988 4.016 4.016 4.093 4.093 4.115
12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u
4.158 4.166 4.270 4.338 4.338 4.368 4.368 4.415
13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g
4.436 4.449 4.549 4.549 4.580 4.634 4.760 4.760
13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg
4.776 4.840 4.849 4.862 4.921 4.922 4.922 5.141
15 B2g 26 B1g 15 B2u 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g
5.144 5.245 5.304 5.304 5.420 5.420 5.541 5.639
27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g
5.668 5.668 5.738 5.981 6.028 6.028 6.201 6.638
43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu
6.638 6.873 7.392 14.294 15.085 16.482 16.482
45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.549600 0.518765
2 C -0.549600 0.518765
3 C -0.549600 0.518765
4 C -0.549600 0.518765
5 H 0.549600 -0.018765
6 H 0.549600 -0.018765
7 H 0.549600 -0.018765
8 H 0.549600 -0.018765
--------------------------------------------------------
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 -21.7897 XY -0.0000 YY -21.7897
XZ -0.0000 YZ 0.0000 ZZ -27.2455
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 -110.3408 XXXY -0.0000 XXYY -45.8687
XYYY -0.0000 YYYY -110.3408 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -30.6890 XYZZ 0.0000 YYZZ -30.6890
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.4018
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedApr1413:47:352021WedApr1413:47:352021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@
Total job time: 1308.00s(wall), 1286.13s(cpu)
Wed Apr 14 13:47:35 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

7
D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem Normal file
View File

@ -0,0 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-wB97X-V
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_wB97X-V_avtz.inp CBD_sf_td_wB97X-V_avtz.log

49
D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/slurm-1160561.out Normal file
View File

@ -0,0 +1,49 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ
input file: CBD_sf_td_wB97X-V_avtz.inp
output file: CBD_sf_td_wB97X-V_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem37667
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem37667
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem37667
workdir0: /mnt/beegfs/tmpdir/qchem37667
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem37667/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
remove work dirs /mnt/beegfs/tmpdir/qchem37667.0 -- /mnt/beegfs/tmpdir/qchem37667.-1
rm -rf /mnt/beegfs/tmpdir/qchem37667