2021-01-25 21:03:02 +01:00
|
|
|
|
|
|
|
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp
|
2021-03-23 15:00:29 +01:00
|
|
|
qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_41239.0 /mnt/beegfs/tmpdir/qchem41239/ 0
|
|
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_41239.0 /mnt/beegfs/tmpdir/qchem41239/
|
2021-01-25 21:03:02 +01:00
|
|
|
Welcome to Q-Chem
|
|
|
|
A Quantum Leap Into The Future Of Chemistry
|
|
|
|
|
|
|
|
|
|
|
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
|
|
|
|
|
|
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
|
|
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
|
|
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
|
|
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
|
|
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
|
|
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
|
|
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
|
|
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
|
|
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
|
|
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
|
|
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
|
|
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
|
|
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
|
|
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
|
|
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
|
|
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
|
|
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
|
|
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
|
|
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
|
|
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
|
|
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
|
|
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
|
|
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
|
|
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
|
|
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
|
|
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
|
|
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
|
|
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
|
|
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
|
|
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
|
|
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
|
|
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
|
|
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
|
|
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
|
|
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
|
|
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
|
|
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
|
|
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
|
|
|
P. M. W. Gill, M. Head-Gordon
|
|
|
|
|
|
|
|
Contributors to earlier versions of Q-Chem not listed above:
|
|
|
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
|
|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
|
|
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
|
|
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
|
|
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
|
|
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
|
|
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
|
|
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
|
|
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
|
|
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
|
|
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
|
|
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
|
|
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
|
|
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
|
|
|
|
|
|
|
Please cite Q-Chem as follows:
|
|
|
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
|
|
|
DOI: 10.1080/00268976.2014.952696
|
|
|
|
|
|
|
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
|
|
|
|
|
|
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
|
|
|
http://arma.sourceforge.net/
|
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Q-Chem begins on Tue Mar 23 10:23:55 2021
|
2021-01-25 21:03:02 +01:00
|
|
|
|
|
|
|
Host:
|
|
|
|
0
|
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem41239//
|
2021-01-25 21:03:02 +01:00
|
|
|
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-ADC2-X
|
|
|
|
$end
|
|
|
|
|
|
|
|
$molecule
|
|
|
|
0 3
|
|
|
|
C -0.78248546 -0.67208001 0.00000000
|
|
|
|
C 0.78248546 -0.67208001 0.00000000
|
|
|
|
C -0.78248546 0.67208001 0.00000000
|
|
|
|
C 0.78248546 0.67208001 0.00000000
|
|
|
|
H -1.54227765 -1.43404123 -0.00000000
|
|
|
|
H 1.54227765 -1.43404123 0.00000000
|
|
|
|
H -1.54227765 1.43404123 0.00000000
|
|
|
|
H 1.54227765 1.43404123 -0.00000000
|
|
|
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
$rem
|
|
|
|
JOBTYPE = sp
|
|
|
|
METHOD = ADC(2)-X
|
|
|
|
BASIS = 6-31+G*
|
|
|
|
MEM_TOTAL = 4000
|
|
|
|
MEM_STATIC = 100
|
2021-03-23 15:00:29 +01:00
|
|
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
2021-01-25 21:03:02 +01:00
|
|
|
PURECART = 1111
|
|
|
|
SPIN_FLIP = TRUE
|
|
|
|
UNRESTRICTED = TRUE
|
|
|
|
RPA = FALSE
|
|
|
|
$end
|
|
|
|
--------------------------------------------------------------
|
|
|
|
----------------------------------------------------------------
|
|
|
|
Standard Nuclear Orientation (Angstroms)
|
|
|
|
I Atom X Y Z
|
|
|
|
----------------------------------------------------------------
|
|
|
|
1 C 0.7824854600 0.6720800100 -0.0000000000
|
|
|
|
2 C -0.7824854600 0.6720800100 0.0000000000
|
|
|
|
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
|
|
|
4 C -0.7824854600 -0.6720800100 0.0000000000
|
|
|
|
5 H 1.5422776500 1.4340412300 -0.0000000000
|
|
|
|
6 H -1.5422776500 1.4340412300 0.0000000000
|
|
|
|
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
|
|
|
8 H -1.5422776500 -1.4340412300 0.0000000000
|
|
|
|
----------------------------------------------------------------
|
|
|
|
Molecular Point Group D2h NOp = 8
|
|
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
|
|
Nuclear Repulsion Energy = 98.83857161 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 memory of 4000 MB is distributed as follows:
|
|
|
|
MEM_STATIC is set to 100 MB
|
|
|
|
QALLOC/CCMAN JOB total memory use is 3900 MB
|
|
|
|
Warning: actual memory use might exceed 4000 MB
|
|
|
|
|
|
|
|
Total QAlloc Memory Limit 4000 MB
|
|
|
|
Mega-Array Size 98 MB
|
|
|
|
MEM_STATIC part 100 MB
|
|
|
|
|
|
|
|
Distance Matrix (Angstroms)
|
|
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
|
|
|
C ( 2) 1.564971
|
|
|
|
C ( 3) 1.344160 2.062983
|
|
|
|
C ( 4) 2.062983 1.344160 1.564971
|
|
|
|
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
|
|
|
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
|
|
|
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
|
|
|
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
|
|
|
H ( 7)
|
|
|
|
H ( 8) 3.084555
|
|
|
|
|
|
|
|
A cutoff of 1.0D-11 yielded 406 shell pairs
|
|
|
|
There are 3352 function pairs ( 3702 Cartesian)
|
|
|
|
Smallest overlap matrix eigenvalue = 2.41E-05
|
|
|
|
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
|
|
|
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
|
|
Nucleus-field energy = 0.0000000022 hartrees
|
|
|
|
Guess from superposition of atomic densities
|
|
|
|
Warning: Energy on first SCF cycle will be non-variational
|
|
|
|
SAD guess density has 28.000000 electrons
|
|
|
|
An unrestricted Hartree-Fock SCF calculation will be
|
|
|
|
performed using Pulay DIIS extrapolation
|
|
|
|
SCF converges when DIIS error is below 1.0E-08
|
|
|
|
---------------------------------------
|
|
|
|
Cycle Energy DIIS Error
|
|
|
|
---------------------------------------
|
|
|
|
1 -155.0598004125 8.48E-02
|
|
|
|
2 -153.5721137867 5.48E-03
|
|
|
|
3 -153.6143411056 1.36E-03
|
|
|
|
4 -153.6178162489 1.64E-04
|
|
|
|
5 -153.6179380512 6.22E-05
|
|
|
|
6 -153.6179677997 1.34E-05
|
|
|
|
7 -153.6179791837 5.66E-06
|
|
|
|
8 -153.6179836307 1.77E-06
|
|
|
|
9 -153.6179843208 4.54E-07
|
|
|
|
10 -153.6179843840 8.78E-08
|
|
|
|
11 -153.6179843895 2.58E-08
|
|
|
|
12 -153.6179843900 4.43E-09 Convergence criterion met
|
|
|
|
---------------------------------------
|
|
|
|
<S^2> = 2.0160
|
2021-03-23 15:00:29 +01:00
|
|
|
SCF time: CPU 0.59 s wall 0.78 s
|
2021-01-25 21:03:02 +01:00
|
|
|
SCF energy in the final basis set = -153.61798439
|
|
|
|
Total energy in the final basis set = -153.61798439
|
|
|
|
================================================================================
|
|
|
|
| |
|
|
|
|
| A D C M A N |
|
|
|
|
| |
|
|
|
|
------------------------------------------------------------------------------
|
|
|
|
| |
|
|
|
|
| Components: |
|
|
|
|
| |
|
|
|
|
| - libvmm - 1.3-trunk |
|
|
|
|
| Authors: |
|
|
|
|
| Evgeny Epifanovsky, Ilya Kaliman |
|
|
|
|
| |
|
|
|
|
| - libtensor - 2.5-trunk |
|
|
|
|
| Authors: |
|
|
|
|
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
|
|
|
|
| Ilya Kaliman |
|
|
|
|
| |
|
|
|
|
| - libwfa - 1.1-beta |
|
|
|
|
| Authors: |
|
|
|
|
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
|
|
|
|
| |
|
|
|
|
| - libadc - 1.1-trunk |
|
|
|
|
| Authors: |
|
|
|
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
|
|
|
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
|
|
|
|
| |
|
|
|
|
| - adcman - 2.6-trunk |
|
|
|
|
| Authors: |
|
|
|
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
|
|
|
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
|
|
|
|
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
|
|
|
|
| |
|
|
|
|
| Authors of earlier versions of ADCMAN: |
|
|
|
|
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
|
|
|
|
| |
|
|
|
|
================================================================================
|
|
|
|
|
|
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
|
|
-- Occupied --
|
|
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
|
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
|
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
|
|
-- Virtual --
|
|
|
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
|
|
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
|
|
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
|
|
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
|
|
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
|
|
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
|
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
|
|
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
|
|
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
|
|
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
|
|
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
|
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
|
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
|
|
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
|
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
|
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
|
|
3.393
|
|
|
|
15 B1g
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
-- Occupied --
|
|
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
|
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
|
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
|
|
-- Virtual --
|
|
|
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
|
|
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
|
|
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
|
|
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
|
|
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
|
|
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
|
|
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
|
|
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
|
|
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
|
|
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
|
|
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
|
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
|
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
|
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
|
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
|
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
|
|
3.096 3.308 3.402
|
|
|
|
15 B2u 14 B1g 15 B1g
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
HF Summary
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Energy: -153.6179843900 a.u.
|
|
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
|
|
Total dipole [Debye]: 0.000000
|
|
|
|
<r^2> [a.u.]: [ 101.932633, 85.063918, 21.016489]
|
|
|
|
Total <r^2> [a.u.]: 208.013041
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
MP(2) Summary
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
MP energy contribution: -0.4937095246 a.u.
|
|
|
|
Total energy: -154.1116939147 a.u.
|
|
|
|
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
|
|
|
|
Total dipole [Debye]: 0.000000
|
|
|
|
<r^2> [a.u.]: [ 101.884790, 84.935429, 20.723943]
|
|
|
|
Total <r^2> [a.u.]: 207.544162
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
2 0 3.196e-01 4.653e-01 0.1460 n n Guess.
|
|
|
|
1 4 0 1.369e-01 1.982e-01 0.0100 n n
|
|
|
|
2 6 0 4.768e-02 7.168e-02 -0.0137 n n
|
|
|
|
3 8 0 2.105e-02 3.140e-02 -0.0180 n n
|
|
|
|
4 10 0 5.903e-03 8.888e-03 -0.0185 n n
|
|
|
|
5 4 0 2.068e-03 3.042e-03 -0.0185 n n Subspace collapsed.
|
|
|
|
6 6 0 8.394e-04 1.257e-03 -0.0185 n n
|
|
|
|
7 8 0 3.173e-04 4.525e-04 -0.0185 n n
|
|
|
|
8 10 0 1.056e-04 1.710e-04 -0.0185 n n
|
|
|
|
9 4 0 3.949e-05 6.466e-05 -0.0185 n n Subspace collapsed.
|
|
|
|
10 6 0 1.879e-05 3.071e-05 -0.0185 n n
|
|
|
|
11 8 0 7.924e-06 1.387e-05 -0.0185 n n
|
|
|
|
12 10 0 3.108e-06 5.482e-06 -0.0185 n n
|
|
|
|
13 4 0 1.195e-06 2.064e-06 -0.0185 n n Subspace collapsed.
|
|
|
|
14 6 2 5.397e-07 9.480e-07 -0.0185 y y Converged.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Davidson Summary:
|
|
|
|
------------------------------------------------------------
|
|
|
|
State 0: excitation energy = -0.0185 a.u. (converged)
|
|
|
|
State 1: excitation energy = 0.0430 a.u. (converged)
|
|
|
|
------------------------------------------------------------
|
|
|
|
|
|
|
|
Starting Davidson for excited states of irrep B1g ...
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
2 0 3.316e-01 4.751e-01 0.0840 n n Guess.
|
|
|
|
1 4 0 1.442e-01 2.392e-01 -0.0554 n n
|
|
|
|
2 6 0 5.682e-02 9.839e-02 -0.0734 n n
|
|
|
|
3 8 0 2.885e-02 5.508e-02 -0.0756 n n
|
|
|
|
4 10 0 8.658e-03 1.640e-02 -0.0757 n n
|
|
|
|
5 4 0 3.369e-03 6.329e-03 -0.0757 n n Subspace collapsed.
|
|
|
|
6 6 0 1.760e-03 3.359e-03 -0.0757 n n
|
|
|
|
7 8 0 9.113e-04 1.798e-03 -0.0757 n n
|
|
|
|
8 10 0 4.437e-04 8.820e-04 -0.0757 n n
|
|
|
|
9 4 0 1.851e-04 3.684e-04 -0.0757 n n Subspace collapsed.
|
|
|
|
10 6 0 1.501e-04 2.998e-04 -0.0757 n n
|
|
|
|
11 8 0 5.988e-05 1.197e-04 -0.0757 n n
|
|
|
|
12 10 0 3.175e-05 6.349e-05 -0.0757 n n
|
|
|
|
13 4 1 1.247e-05 2.493e-05 -0.0757 y n Subspace collapsed.
|
|
|
|
14 6 1 5.930e-06 1.186e-05 -0.0757 y n
|
|
|
|
15 8 1 3.390e-06 6.780e-06 -0.0757 y n
|
|
|
|
16 10 1 2.283e-06 4.565e-06 -0.0757 y n
|
|
|
|
17 4 1 1.675e-06 3.349e-06 -0.0757 y n Subspace collapsed.
|
|
|
|
18 6 1 7.648e-07 1.530e-06 -0.0757 y n
|
|
|
|
19 8 2 3.474e-07 6.947e-07 -0.0757 y y Converged.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Davidson Summary:
|
|
|
|
------------------------------------------------------------
|
|
|
|
State 0: excitation energy = -0.0757 a.u. (converged)
|
|
|
|
State 1: excitation energy = 0.0612 a.u. (converged)
|
|
|
|
------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Excited State Summary
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Performing a spin-flip ADC calculation
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Excited state 1 (B1g) [converged]
|
2021-01-25 21:03:02 +01:00
|
|
|
----------------------------------------------------------------------------
|
|
|
|
Term symbol: 2 (-) Ag R^2 = 1.13710e-09
|
|
|
|
|
|
|
|
Total energy: -154.1874416597 a.u.
|
|
|
|
Excitation energy: -2.061201 eV
|
|
|
|
|
|
|
|
Osc. strength: -0.000000
|
|
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
|
|
|
|
|
|
V1^2 = 0.9119, V2^2 = 0.0881
|
|
|
|
|
|
|
|
Important amplitudes:
|
|
|
|
occ i occ j vir a vir b v
|
|
|
|
-------------------------------------------------------------
|
|
|
|
1 (B3g) A 1 (B2g) B 0.8719
|
|
|
|
1 (B3g) A 2 (B2g) B 0.3306
|
|
|
|
-------------------------------------------------------------
|
|
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Excited state 2 (Ag) [converged]
|
2021-01-25 21:03:02 +01:00
|
|
|
----------------------------------------------------------------------------
|
|
|
|
Term symbol: 1 (-) B1g R^2 = 5.16122e-07
|
|
|
|
|
|
|
|
Total energy: -154.1302063156 a.u.
|
|
|
|
Excitation energy: -0.503748 eV
|
|
|
|
|
|
|
|
Osc. strength: -0.000000
|
|
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
|
|
|
|
|
|
V1^2 = 0.9039, V2^2 = 0.0961
|
|
|
|
|
|
|
|
Important amplitudes:
|
|
|
|
occ i occ j vir a vir b v
|
|
|
|
-------------------------------------------------------------
|
|
|
|
1 (B2g) A 1 (B2g) B 0.6288
|
|
|
|
1 (B3g) A 1 (B3g) B 0.5474
|
|
|
|
-------------------------------------------------------------
|
|
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Excited state 3 (Ag) [converged]
|
2021-01-25 21:03:02 +01:00
|
|
|
----------------------------------------------------------------------------
|
|
|
|
Term symbol: 2 (-) B1g R^2 = 9.48019e-07
|
|
|
|
|
|
|
|
Total energy: -154.0686673535 a.u.
|
|
|
|
Excitation energy: 1.170812 eV
|
|
|
|
|
|
|
|
Osc. strength: 0.000000
|
|
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
|
|
|
|
|
|
V1^2 = 0.9056, V2^2 = 0.0944
|
|
|
|
|
|
|
|
Important amplitudes:
|
|
|
|
occ i occ j vir a vir b v
|
|
|
|
-------------------------------------------------------------
|
|
|
|
1 (B2g) A 1 (B2g) B 0.6261
|
|
|
|
1 (B3g) A 1 (B3g) B -0.5945
|
|
|
|
-------------------------------------------------------------
|
|
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Excited state 4 (B1g) [converged]
|
2021-01-25 21:03:02 +01:00
|
|
|
----------------------------------------------------------------------------
|
|
|
|
Term symbol: 3 (-) Ag R^2 = 6.94716e-07
|
|
|
|
|
|
|
|
Total energy: -154.0504569207 a.u.
|
|
|
|
Excitation energy: 1.666343 eV
|
|
|
|
|
|
|
|
Osc. strength: 0.000000
|
|
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
|
|
|
|
|
|
V1^2 = 0.8285, V2^2 = 0.1715
|
|
|
|
|
|
|
|
Important amplitudes:
|
|
|
|
occ i occ j vir a vir b v
|
|
|
|
-------------------------------------------------------------
|
|
|
|
1 (B2g) A 1 (B3g) B 0.7470
|
|
|
|
1 (B2g) A 2 (B3g) B 0.4907
|
|
|
|
-------------------------------------------------------------
|
|
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
2021-03-23 15:00:29 +01:00
|
|
|
Time of ADC calculation: CPU 67.19 s wall 68.80 s
|
2021-01-25 21:03:02 +01:00
|
|
|
================================================================================
|
|
|
|
|
|
|
|
--------------------------------------------------------------
|
|
|
|
Orbital Energies (a.u.) and Symmetries
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
|
|
-- Occupied --
|
|
|
|
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
|
|
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
|
|
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
|
|
-- Virtual --
|
|
|
|
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
|
|
|
|
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
|
|
|
|
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
|
|
|
|
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
|
|
|
|
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
|
|
|
|
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
|
|
|
|
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
|
|
|
|
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
|
|
|
|
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
|
|
|
|
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
|
|
|
|
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
|
|
|
|
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
|
|
|
|
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
|
|
|
|
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
|
|
|
|
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
|
|
|
|
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
|
|
|
|
3.393
|
|
|
|
15 B1g
|
|
|
|
|
|
|
|
Beta MOs, Unrestricted
|
|
|
|
-- Occupied --
|
|
|
|
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
|
|
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
|
|
-0.694 -0.558 -0.535 -0.455 -0.378
|
|
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
|
|
-- Virtual --
|
|
|
|
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
|
|
|
|
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
|
|
|
|
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
|
|
|
|
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
|
|
|
|
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
|
|
|
|
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
|
|
|
|
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
|
|
|
|
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
|
|
|
|
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
|
|
|
|
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
|
|
|
|
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
|
|
|
|
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
|
|
|
|
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
|
|
|
|
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
|
|
|
|
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
|
|
|
|
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
|
|
|
|
3.096 3.308 3.402
|
|
|
|
15 B2u 14 B1g 15 B1g
|
|
|
|
--------------------------------------------------------------
|
|
|
|
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
|
|
--------------------------------------------------------
|
|
|
|
1 C -0.243205 0.550599
|
|
|
|
2 C -0.243205 0.550599
|
|
|
|
3 C -0.243205 0.550599
|
|
|
|
4 C -0.243205 0.550599
|
|
|
|
5 H 0.243205 -0.050599
|
|
|
|
6 H 0.243205 -0.050599
|
|
|
|
7 H 0.243205 -0.050599
|
|
|
|
8 H 0.243205 -0.050599
|
|
|
|
--------------------------------------------------------
|
|
|
|
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 -20.8207 XY 0.0000 YY -22.8336
|
|
|
|
XZ -0.0000 YZ 0.0000 ZZ -28.2679
|
|
|
|
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 -134.3734 XXXY 0.0000 XXYY -32.7026
|
|
|
|
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
|
|
|
|
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
|
|
|
|
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
|
|
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
|
|
|
|
-----------------------------------------------------------------
|
|
|
|
Archival summary:
|
2021-03-23 15:00:29 +01:00
|
|
|
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueMar2310:25:062021TueMar2310:25:062021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@
|
2021-01-25 21:03:02 +01:00
|
|
|
|
2021-03-23 15:00:29 +01:00
|
|
|
Total job time: 70.80s(wall), 68.82s(cpu)
|
|
|
|
Tue Mar 23 10:25:06 2021
|
2021-01-25 21:03:02 +01:00
|
|
|
|
|
|
|
*************************************************************
|
|
|
|
* *
|
|
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
|
|
* *
|
|
|
|
*************************************************************
|
|
|
|
|
|
|
|
|