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input and output CBD

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EnzoMonino 2021-01-29 08:03:48 +01:00
parent 51c9779fca
commit 82eb0e4b59
25 changed files with 2551 additions and 621 deletions
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26
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp Normal file
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$comment
EOM-SF-CC(2,3)
$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 = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end

26
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 Normal file
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$comment
EOM-SF-CC(2,3)
$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 = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end

798
EOM-SF-CC_2_3/6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log Normal file
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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 /mnt/beegfs/tmpdir/qchem33283/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp_33283.0 /mnt/beegfs/tmpdir/qchem33283/
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 Thu Jan 28 17:33:39 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33283//
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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CC(2,3)
$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 = eom-cc(2,3)
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
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 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
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) 1.564971
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-14 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
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.0598004125 4.24e-02
2 -153.5721137862 2.95e-03
3 -153.6143304815 7.64e-04
4 -153.6178219350 1.27e-04
5 -153.6179419896 6.30e-05
6 -153.6179732664 2.95e-05
7 -153.6179831395 9.71e-06
8 -153.6179843428 1.88e-06
9 -153.6179843880 4.04e-07
10 -153.6179843899 1.05e-07
11 -153.6179843901 2.38e-08
12 -153.6179843901 3.09e-09
13 -153.6179843902 5.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.92s wall 1.00s
<S^2> = 2.015991460
SCF energy in the final basis set = -153.6179843902
Total energy in the final basis set = -153.6179843902
******************************************************
* C C M A N *
* *
* Anna I. Krylov *
* C. David Sherrill *
* Steven R. Gwaltney *
* Edward F. C. Byrd *
* June 2000 *
* *
* AND *
* *
* Sergey V. Levchenko *
* Lyudmila V. Slipchenko *
* Tao Wang *
* Ana-Maria C. Cristian *
* *
* November 2003 *
* *
* AND *
* *
* Piotr A. Pieniazek *
* C. Melania Oana *
* E. Epifanovsky *
* *
* October 2007 *
* *
* *
******************************************************
Testing symmetry... Orbitals in the original order:
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
Setting symmetry... Orbitals will be reordered.
No MO reordering is requested
The orbitals are ordered and numbered as follows:
Alpha orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.257 FCORE Ag 1Ag 1
NA -11.257 FCORE B3u 1B3u 2
NA -11.256 FCORE B2u 1B2u 3
NA -11.255 FCORE B1g 1B1g 4
0 -1.193 AOCC Ag 2Ag 5
1 -0.709 AOCC Ag 3Ag 6
2 -0.552 AOCC Ag 4Ag 7
3 -0.721 AOCC B1g 2B1g 8
4 -0.343 AOCC B2g 1B2g 9
5 -0.241 AOCC B3g 1B3g 10
6 -0.565 AOCC B1u 1B1u 11
7 -0.856 AOCC B2u 2B2u 12
8 -0.467 AOCC B2u 3B2u 13
9 -0.951 AOCC B3u 2B3u 14
10 -0.568 AOCC B3u 3B3u 15
0 0.086 AVIRT Ag 5Ag 16
1 0.139 AVIRT Ag 6Ag 17
2 0.173 AVIRT Ag 7Ag 18
3 0.346 AVIRT Ag 8Ag 19
4 0.767 AVIRT Ag 9Ag 20
5 0.889 AVIRT Ag 10Ag 21
6 1.045 AVIRT Ag 11Ag 22
7 1.247 AVIRT Ag 12Ag 23
8 1.900 AVIRT Ag 13Ag 24
9 2.033 AVIRT Ag 14Ag 25
10 2.380 AVIRT Ag 15Ag 26
11 0.101 AVIRT B1g 3B1g 27
12 0.219 AVIRT B1g 4B1g 28
13 0.288 AVIRT B1g 5B1g 29
14 0.385 AVIRT B1g 6B1g 30
15 0.516 AVIRT B1g 7B1g 31
16 0.783 AVIRT B1g 8B1g 32
17 1.095 AVIRT B1g 9B1g 33
18 1.158 AVIRT B1g 10B1g 34
19 1.492 AVIRT B1g 11B1g 35
20 1.878 AVIRT B1g 12B1g 36
21 2.967 AVIRT B1g 13B1g 37
22 3.300 AVIRT B1g 14B1g 38
23 3.393 AVIRT B1g 15B1g 39
24 0.157 AVIRT B2g 2B2g 40
25 0.892 AVIRT B2g 3B2g 41
26 1.765 AVIRT B2g 4B2g 42
27 2.313 AVIRT B2g 5B2g 43
28 0.168 AVIRT B3g 2B3g 44
29 0.925 AVIRT B3g 3B3g 45
30 1.830 AVIRT B3g 4B3g 46
31 2.611 AVIRT B3g 5B3g 47
32 0.137 AVIRT Au 1Au 48
33 0.243 AVIRT Au 2Au 49
34 0.966 AVIRT Au 3Au 50
35 2.562 AVIRT Au 4Au 51
36 2.753 AVIRT Au 5Au 52
37 0.128 AVIRT B1u 2B1u 53
38 0.887 AVIRT B1u 3B1u 54
39 1.526 AVIRT B1u 4B1u 55
40 1.601 AVIRT B1u 5B1u 56
41 0.084 AVIRT B2u 4B2u 57
42 0.172 AVIRT B2u 5B2u 58
43 0.249 AVIRT B2u 6B2u 59
44 0.405 AVIRT B2u 7B2u 60
45 0.494 AVIRT B2u 8B2u 61
46 1.009 AVIRT B2u 9B2u 62
47 1.180 AVIRT B2u 10B2u 63
48 1.285 AVIRT B2u 11B2u 64
49 1.535 AVIRT B2u 12B2u 65
50 2.194 AVIRT B2u 13B2u 66
51 2.816 AVIRT B2u 14B2u 67
52 3.079 AVIRT B2u 15B2u 68
53 0.082 AVIRT B3u 4B3u 69
54 0.165 AVIRT B3u 5B3u 70
55 0.247 AVIRT B3u 6B3u 71
56 0.318 AVIRT B3u 7B3u 72
57 0.423 AVIRT B3u 8B3u 73
58 0.893 AVIRT B3u 9B3u 74
59 1.084 AVIRT B3u 10B3u 75
60 1.223 AVIRT B3u 11B3u 76
61 1.430 AVIRT B3u 12B3u 77
62 2.321 AVIRT B3u 13B3u 78
63 2.711 AVIRT B3u 14B3u 79
64 2.886 AVIRT B3u 15B3u 80
Beta orbitals:
Number Energy Type Symmetry ANLMAN number Total number:
NA -11.246 FCORE Ag 1Ag 1
NA -11.245 FCORE B3u 1B3u 2
NA -11.245 FCORE B2u 1B2u 3
NA -11.244 FCORE B1g 1B1g 4
0 -1.144 AOCC Ag 2Ag 5
1 -0.696 AOCC Ag 3Ag 6
2 -0.535 AOCC Ag 4Ag 7
3 -0.694 AOCC B1g 2B1g 8
4 -0.378 AOCC B1u 1B1u 9
5 -0.807 AOCC B2u 2B2u 10
6 -0.455 AOCC B2u 3B2u 11
7 -0.894 AOCC B3u 2B3u 12
8 -0.558 AOCC B3u 3B3u 13
0 0.088 AVIRT Ag 5Ag 14
1 0.141 AVIRT Ag 6Ag 15
2 0.181 AVIRT Ag 7Ag 16
3 0.351 AVIRT Ag 8Ag 17
4 0.774 AVIRT Ag 9Ag 18
5 0.895 AVIRT Ag 10Ag 19
6 1.063 AVIRT Ag 11Ag 20
7 1.255 AVIRT Ag 12Ag 21
8 1.913 AVIRT Ag 13Ag 22
9 2.050 AVIRT Ag 14Ag 23
10 2.416 AVIRT Ag 15Ag 24
11 0.103 AVIRT B1g 3B1g 25
12 0.219 AVIRT B1g 4B1g 26
13 0.293 AVIRT B1g 5B1g 27
14 0.403 AVIRT B1g 6B1g 28
15 0.527 AVIRT B1g 7B1g 29
16 0.819 AVIRT B1g 8B1g 30
17 1.103 AVIRT B1g 9B1g 31
18 1.172 AVIRT B1g 10B1g 32
19 1.500 AVIRT B1g 11B1g 33
20 1.894 AVIRT B1g 12B1g 34
21 3.000 AVIRT B1g 13B1g 35
22 3.308 AVIRT B1g 14B1g 36
23 3.402 AVIRT B1g 15B1g 37
24 0.047 AVIRT B2g 1B2g 38
25 0.187 AVIRT B2g 2B2g 39
26 0.955 AVIRT B2g 3B2g 40
27 1.825 AVIRT B2g 4B2g 41
28 2.360 AVIRT B2g 5B2g 42
29 0.095 AVIRT B3g 1B3g 43
30 0.225 AVIRT B3g 2B3g 44
31 0.995 AVIRT B3g 3B3g 45
32 1.884 AVIRT B3g 4B3g 46
33 2.655 AVIRT B3g 5B3g 47
34 0.173 AVIRT Au 1Au 48
35 0.376 AVIRT Au 2Au 49
36 1.032 AVIRT Au 3Au 50
37 2.605 AVIRT Au 4Au 51
38 2.794 AVIRT Au 5Au 52
39 0.139 AVIRT B1u 2B1u 53
40 0.945 AVIRT B1u 3B1u 54
41 1.582 AVIRT B1u 4B1u 55
42 1.670 AVIRT B1u 5B1u 56
43 0.086 AVIRT B2u 4B2u 57
44 0.173 AVIRT B2u 5B2u 58
45 0.259 AVIRT B2u 6B2u 59
46 0.425 AVIRT B2u 7B2u 60
47 0.506 AVIRT B2u 8B2u 61
48 1.027 AVIRT B2u 9B2u 62
49 1.190 AVIRT B2u 10B2u 63
50 1.304 AVIRT B2u 11B2u 64
51 1.546 AVIRT B2u 12B2u 65
52 2.230 AVIRT B2u 13B2u 66
53 2.825 AVIRT B2u 14B2u 67
54 3.096 AVIRT B2u 15B2u 68
55 0.083 AVIRT B3u 4B3u 69
56 0.167 AVIRT B3u 5B3u 70
57 0.254 AVIRT B3u 6B3u 71
58 0.347 AVIRT B3u 7B3u 72
59 0.429 AVIRT B3u 8B3u 73
60 0.904 AVIRT B3u 9B3u 74
61 1.103 AVIRT B3u 10B3u 75
62 1.238 AVIRT B3u 11B3u 76
63 1.444 AVIRT B3u 12B3u 77
64 2.342 AVIRT B3u 13B3u 78
65 2.729 AVIRT B3u 14B3u 79
66 2.905 AVIRT B3u 15B3u 80
EOM_SF_STATES = 2 2 1 1 1 1 1 1
blck_tnsr_buffsz = 4608
ccjobtype = sp
ccman2 = 0
ccsd.dOV_threshold = 0
ccsd.diis_freq = 1
ccsd.diis_max_overlap = 1
ccsd.diis_min_overlap = 1e-11
ccsd.diis_size = 7
ccsd.diis_start = 3
ccsd.energy_convergence = 1e-08
ccsd.maxiter = 100
ccsd.restart = 0
ccsd.saveampl = 0
ccsd.scale_amp = 1
ccsd.solver = diis
ccsd.t_convergence = 1e-08
ccsd.z_convergence = 1e-08
do_efp = 0
do_ri = 0
eom.convergence = 1e-06
eom.do_fake_ipea = 0
eom.dthreshold = 1e-06
eom.filter_ipea = 0
eom.maxiter = 30
eom.maxvectors = 60
eom.nguess_doubles = 0
eom.nguess_singles = 0
eom.preconv_doubles = 0
eom.preconv_sd = 0
eom.preconv_singles = 0
eom.use_exdiag = 0
eomcorr = sdt
mgc.amodel = 0
mgc.canonize = 0
mgc.canonize_final = 0
mgc.canonize_freq = 50
mgc.dOV_threshold = 0
mgc.diis = 0
mgc.diis12_switch = 1e-05
mgc.diis_freq = 2
mgc.diis_max_overlap = 1
mgc.diis_min_overlap = 1e-11
mgc.diis_size = 7
mgc.diis_start = 2
mgc.do_ed_ccd = 0
mgc.do_qccd = 0
mgc.energy_convergence = 1e-08
mgc.hess_threshold = 0.01
mgc.iterate_ov = 0
mgc.maxiter = 100
mgc.maxtrank = 0
mgc.mgc_ampread = 0
mgc.mgc_amps = 2
mgc.mgc_ampscale = 0
mgc.mgc_cc_gvb_guess = 0
mgc.mgc_create_dm = 0
mgc.mgc_eom = 0
mgc.mgc_frzn_core = 0
mgc.mgc_gvb_n_pairs = 0
mgc.mgc_ip = 0
mgc.mgc_localinter = 0
mgc.mgc_localints = 1
mgc.mgc_oo_type = 0
mgc.mgc_ph = 0
mgc.mgc_renorm = 0
mgc.mgc_skip_ae = 0
mgc.mgc_write_ints = 0
mgc.nlpairs = 2
mgc.preconv_frozen = 0
mgc.preconv_t2z = 0
mgc.preconv_t2z_each = 0
mgc.reset_theta = 15
mgc.restart = 0
mgc.saveampl = 0
mgc.scale_amp = 1
mgc.solver = diis
mgc.t_convergence = 1e-08
mgc.theta_convergence = 0.0001
mgc.theta_grad_convergence = 0.0001
mgc.theta_grad_threshold = 0.01
mgc.theta_stepsize = 1
mgc.turn_on_qccd = 0.01
mgc.z_convergence = 1e-08
ooccd.canonize_final = 0
ooccd.canonize_freq = 50
ooccd.dOV_threshold = 0
ooccd.diis = 0
ooccd.diis12_switch = 1e-05
ooccd.diis_freq = 2
ooccd.diis_max_overlap = 1
ooccd.diis_min_overlap = 1e-11
ooccd.diis_size = 7
ooccd.diis_start = 2
ooccd.do_ed_ccd = 0
ooccd.do_qccd = 0
ooccd.energy_convergence = 1e-08
ooccd.hess_threshold = 0.01
ooccd.iterate_ov = 0
ooccd.maxiter = 100
ooccd.preconv_frozen = 0
ooccd.preconv_t2z = 0
ooccd.preconv_t2z_each = 0
ooccd.reset_theta = 15
ooccd.restart = 0
ooccd.saveampl = 0
ooccd.scale_amp = 1
ooccd.solver = diis
ooccd.t_convergence = 1e-08
ooccd.theta_convergence = 0.0001
ooccd.theta_grad_convergence = 0.0001
ooccd.theta_grad_threshold = 0.01
ooccd.theta_stepsize = 1
ooccd.turn_on_qccd = 0.01
ooccd.z_convergence = 1e-08
orbitals.canonize = 1
orbitals.do_fno = 0
orbitals.mp2_grad = 0
orbitals.mp2no_guess = 0
orbitals.reorthogonalize_mo = 0
orbitals.restart_no_scf = 0
orbitals.restricted_amplitudes = 1
orbitals.restricted_triples = 0
print_lvl = 1
pt_corr.incl_core_corr = 1
pt_corr.incl_virt_corr = 1
pt_corr.sd_corr_only = 0
refcorr = ccsd
solvent_model.cc_solvent = 0
svd.analyze_t2 = 0
svd.d1_d2_diag = 0
svd.energy_decomp = 0
svd.svd_algorithm = 1
svd.svd_decompose_geminals = 0
svd.svd_first_geminal = 0
svd.svd_incl_singles = 1
svd.svd_n_values = 1
svd.svd_plot_geminals = 0
svd.t2_lowrank = 0
test_mode = 0
threads = 1
tmp_maxbuffsz = 200
unrestricted = 1
MOLECULAR PARAMETERS:
ORB SYMM INFO:
POINT GROUP=D2h NIRREPS = 8
MOL ORB= 80
IRREPS = Ag B1g B2g B3g Au B1u B2u B3u
ORBSPI = 15 15 5 5 5 5 15 15
DOCC = 3 1 0 0 0 1 2 2
SOCC = 0 0 1 1 0 0 0 0
FDOCC = 1 1 0 0 0 0 1 1
RDOCC = 0 0 0 0 0 0 0 0
AAOCC = 3 1 1 1 0 1 2 2
BAOCC = 3 1 0 0 0 1 2 2
AAVIRT = 11 13 4 4 5 4 12 12
BAVIRT = 11 13 5 5 5 4 12 12
RUOCC = 0 0 0 0 0 0 0 0
FUOCC = 0 0 0 0 0 0 0 0
IRREP MULT TABLE:
0 1 2 3 4 5 6 7
1 0 3 2 5 4 7 6
2 3 0 1 6 7 4 5
3 2 1 0 7 6 5 4
4 5 6 7 0 1 2 3
5 4 7 6 1 0 3 2
6 7 4 5 2 3 0 1
7 6 5 4 3 2 1 0
ORBSYM ALPHA= Ag B3u B2u B1g Ag Ag Ag B1g B2g B3g
B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag
Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g
B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g
B2g B2g B2g B3g B3g B3g B3g Au Au Au
Au Au B1u B1u B1u B1u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
ORBSYM BETA = Ag B3u B2u B1g Ag Ag Ag B1g B1u B2u
B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag
Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g
B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g
B2g B2g B3g B3g B3g B3g B3g Au Au Au
Au Au B1u B1u B1u B1u B2u B2u B2u B2u
B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u
B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u
BASIS ORBS = 80 MOL ORBS = 80
NAUXBASIS = 0
FROZEN OCC = 4 FROZEN VIR = 0
CORR ORBS = 76 CORR SP ORBS = 152
NUM ALP ELEC = 15 NUM BET ELEC = 13
NUM ALP EXPL = 11 NUM BET EXPL = 9
NUM SO OCC = 20 NUM SO VIR = 132
NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0
ORBS PER BLCK = 16 RESTRICTED_REF = 0
BLOCKING PARAMETERS:
NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7
NUM AVIRT BLOCKS= 8 NUM RVIRT BLOCKS= 0
ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 11 13 4 4 5 4 12 12 11 13 5 5 5 4 12 12
BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag B1g B2g B3g Au B1u B2u B3u Ag B1g B2g B3g Au B1u B2u B3u
EHF = -153.617984388 EMP2 = -154.101641633
Beginning CC iterations
Itr|Var|D|Energy |Delta_E|Delta_t|Comments
1| CC|-| -154.114188953|1.3E-02|1.5E-01|
2| CC|-| -154.128998340|1.5E-02|5.9E-02|
3| CC|-| -154.131052447|2.1E-03|2.7E-02|
4| CC|+| -154.133187211|2.1E-03|1.2E-02|
5| CC|+| -154.133717173|5.3E-04|3.4E-03|
6| CC|+| -154.133726412|9.2E-06|8.8E-04|
7| CC|+| -154.133725724|6.9E-07|3.5E-04|
8| CC|+| -154.133727897|2.2E-06|1.0E-04|
9| CC|+| -154.133728253|3.6E-07|3.5E-05|
10| CC|+| -154.133728563|3.1E-07|1.3E-05|
11| CC|+| -154.133728618|5.6E-08|3.6E-06|
12| CC|+| -154.133728649|3.1E-08|1.1E-06|
13| CC|+| -154.133728634|1.5E-08|4.7E-07|
14| CC|+| -154.133728628|5.4E-09|1.8E-07|
15| CC|+| -154.133728624|4.1E-09|6.6E-08|
16| CC|+| -154.133728623|1.0E-09|2.8E-08|
17| CC|+| -154.133728623|2.2E-10|9.5E-09|
CC calculation converged, 17 iterations
Largest T amplitudes
Largest singles amplitudes:
Value i -> a
0.0375 4( B1u ) B -> 40( B1u ) B
-0.0300 4( B1u ) B -> 39( B1u ) B
-0.0239 5( B3g ) A -> 29( B3g ) A
-0.0141 4( B2g ) A -> 25( B2g ) A
-0.0107 1( Ag ) B -> 3( Ag ) B
Largest doubles amplitudes:
Value i j -> a b
-0.0868 5( B3g ) A, 4( B1u ) B -> 32( Au ) A, 24( B2g ) B
0.0789 5( B3g ) A, 4( B1u ) B -> 33( Au ) A, 24( B2g ) B
-0.0507 4( B2g ) A, 4( B1u ) B -> 32( Au ) A, 29( B3g ) B
-0.0482 4( B2g ) A, 4( B1u ) B -> 32( Au ) A, 30( B3g ) B
0.0480 4( B2g ) A, 4( B1u ) B -> 33( Au ) A, 29( B3g ) B
EHF = -153.617984388
EMP2 = -154.101641633
Correlation Energy = -0.515744235
CCSD Total Energy = -154.133728623
CCSD or (V)OO-CCD job: CPU 25.99 s wall 152.51 s
DOING EOM-SF-CC(2,3) CALCULATIONS
Doubles diagonal is not filtered.
Singles guess formation using Slater determinants:
State 1: 5 -> 94 ( 0.4088)
State 2: 4 -> 89 ( 0.4746)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments
0| 0 |1.7E-01 | 2 |
1| 0 |3.6E-02 | 4 |
2| 0 |9.2E-03 | 6 |
3| 0 |1.9E-03 | 8 |
4| 0 |3.9E-04 | 10 |
5| 0 |1.0E-04 | 12 |
6| 0 |2.8E-05 | 14 |
7| 0 |8.0E-06 | 16 |
8| 1 |2.1E-06 | 18 |NSDavidsonRight<T>::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.64E-07; ||Res||=3.21E-06
9| 2 |9.0E-07 | 19 |Collapse current subspace
DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS
Excitation energies, hartree
0
0 -0.009858
1 0.057843
2 lowest LOWSPIN roots of symmetry Ag :
Root 1 Conv-d yes Tot Ene= -154.143586418 hartree (Ex Ene -0.2682 eV), U0^2=0.000000, U1^2=0.918934, U2^2=0.077316 ||Res||=9.2E-07
Right U1:
Value i -> a
0.6287 4( B2g ) A -> 24( B2g ) B
0.5570 5( B3g ) A -> 29( B3g ) B
0.3747 5( B3g ) A -> 30( B3g ) B
0.2475 4( B2g ) A -> 25( B2g ) B
Root 2 Conv-d yes Tot Ene= -154.075885518 hartree (Ex Ene 1.5740 eV), U0^2=0.000000, U1^2=0.913071, U2^2=0.081313 ||Res||=8.9E-07
Right U1:
Value i -> a
-0.6339 4( B2g ) A -> 24( B2g ) B
0.5997 5( B3g ) A -> 29( B3g ) B
0.3157 5( B3g ) A -> 30( B3g ) B
-0.2165 4( B2g ) A -> 25( B2g ) B
Singles guess formation using Slater determinants:
State 1: 5 -> 89 ( 0.3775)
State 2: 5 -> 90 ( 0.4985)
2 singly-excited guess vectors generated
SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE:
NROOTS = 2 MAX VECTORS = 60 MAXITER = 30
CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06
SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0
Itr|ConvR|ResNormR|NVecs|Comments

11
EOM-SF-CC_2_3/q_chem Executable file
View File

@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.log

47
EOM-SF-CC_2_3/slurm-1152032.out Normal file
View File

@ -0,0 +1,47 @@
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/EOM-SF-CC_2_3
input file: 6-31+G_d/CBD_eom_sf_cc2_3_6_31G_d.inp
output file: 6-31+G_d/CBD_eom_sf_cc2_3_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: qchem33283
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem33283
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem33283
workdir0: /mnt/beegfs/tmpdir/qchem33283
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem33283/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

4
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.inp
View File

@ -21,9 +21,7 @@ METHOD = ADC(2)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE

20
SF-ADC/sf-adc2/6-31+G_d/CBD_sf_adc2_6_31G_d.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_4609.0 /mnt/beegfs/tmpdir/qchem4609/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_4609.0 /mnt/beegfs/tmpdir/qchem4609/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp_46558.0 /mnt/beegfs/tmpdir/qchem46558/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Jan 25 15:55:53 2021
Q-Chem begins on Tue Jan 26 08:40:48 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem46558//
Scratch files written to /mnt/beegfs/tmpdir/qchem4609//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -114,8 +114,6 @@ METHOD = ADC(2)
BASIS = 6-31+G*
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 2
EE_SINGLETS = 2
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
@ -199,7 +197,7 @@ $end
12 -153.6179843900 4.43E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0160
SCF time: CPU 0.58 s wall 1.34 s
SCF time: CPU 0.58 s wall 0.80 s
SCF energy in the final basis set = -153.61798439
Total energy in the final basis set = -153.61798439
================================================================================
@ -1055,7 +1053,7 @@ $end
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 257.02 s wall 260.73 s
Time of ADC calculation: CPU 257.97 s wall 262.01 s
================================================================================
--------------------------------------------------------------
@ -1155,10 +1153,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2516:00:162021MonJan2516:00:162021\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\\@
1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueJan2608:45:122021TueJan2608:45:122021\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\\@
Total job time: 263.52s(wall), 258.62s(cpu)
Mon Jan 25 16:00:16 2021
Total job time: 264.03s(wall), 259.57s(cpu)
Tue Jan 26 08:45:12 2021
*************************************************************
* *

3
SF-ADC/sf-adc2/AVDZ/CBD_sf_adc2_avdz.inp
View File

@ -21,8 +21,7 @@ METHOD = ADC(2)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE

608
SF-ADC/sf-adc2/AVDZ/CBD_sf_adc2_avdz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz_d.inp
qchem AVDZ/CBD_sf_adc2_avdz_d.inp_5090.0 /mnt/beegfs/tmpdir/qchem5090/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz_d.inp_5090.0 /mnt/beegfs/tmpdir/qchem5090/
Running Job 1 of 1 AVDZ/CBD_sf_adc2_avdz.inp
qchem AVDZ/CBD_sf_adc2_avdz.inp_30225.0 /mnt/beegfs/tmpdir/qchem30225/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc2_avdz.inp_30225.0 /mnt/beegfs/tmpdir/qchem30225/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVDZ/CBD_sf_adc2_avdz_d.inp_5090.0 /mnt/beegfs/tmpdir/qchem5090/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Jan 26 08:48:28 2021
Q-Chem begins on Thu Jan 28 10:24:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem5090//
Scratch files written to /mnt/beegfs/tmpdir/qchem30225//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -114,8 +114,7 @@ METHOD = ADC(2)
BASIS = aug-cc-pVDZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
@ -192,7 +191,7 @@ $end
12 -153.6325392165 3.17E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0178
SCF time: CPU 4.97 s wall 5.51 s
SCF time: CPU 4.92 s wall 5.20 s
SCF energy in the final basis set = -153.63253922
Total energy in the final basis set = -153.63253922
================================================================================
@ -382,310 +381,6 @@ $end
State 1: excitation energy = 0.1037 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.585e-01 3.877e-01 0.2677 n n Guess.
1 4 0 7.758e-02 1.168e-01 0.1870 n n
2 6 0 1.867e-02 2.877e-02 0.1812 n n
3 8 0 1.504e-02 2.153e-02 0.1778 n n
4 10 0 3.766e-03 5.337e-03 0.1775 n n
5 4 0 1.968e-03 3.357e-03 0.1775 n n Subspace collapsed.
6 6 0 1.106e-03 1.868e-03 0.1775 n n
7 8 0 7.081e-04 1.066e-03 0.1775 n n
8 10 0 5.697e-04 9.387e-04 0.1775 n n
9 4 0 3.129e-04 4.666e-04 0.1775 n n Subspace collapsed.
10 6 0 2.691e-04 4.015e-04 0.1775 n n
11 8 0 2.015e-04 3.182e-04 0.1775 n n
12 10 0 1.509e-04 2.604e-04 0.1775 n n
13 4 0 1.041e-04 1.831e-04 0.1775 n n Subspace collapsed.
14 6 0 7.510e-05 1.361e-04 0.1775 n n
15 8 0 6.122e-05 1.150e-04 0.1775 n n
16 10 0 4.542e-05 8.706e-05 0.1775 n n
17 4 0 3.901e-05 7.503e-05 0.1775 n n Subspace collapsed.
18 6 0 3.432e-05 6.690e-05 0.1775 n n
19 8 0 2.870e-05 5.663e-05 0.1775 n n
20 10 0 2.398e-05 4.759e-05 0.1775 n n
21 4 0 1.435e-05 2.850e-05 0.1775 n n Subspace collapsed.
22 6 0 1.183e-05 2.356e-05 0.1775 n n
23 8 0 8.057e-06 1.606e-05 0.1775 n n
24 10 1 8.153e-06 1.628e-05 0.1775 y n
25 4 1 4.679e-06 9.343e-06 0.1775 y n Subspace collapsed.
26 6 1 5.880e-06 1.175e-05 0.1775 y n
27 8 1 3.795e-06 7.586e-06 0.1775 y n
28 10 1 3.478e-06 6.953e-06 0.1775 y n
29 4 1 2.417e-06 4.833e-06 0.1775 y n Subspace collapsed.
30 6 1 1.847e-06 3.693e-06 0.1775 y n
31 8 1 1.434e-06 2.868e-06 0.1775 y n
32 10 1 1.331e-06 2.662e-06 0.1775 y n
33 4 1 9.329e-07 1.866e-06 0.1775 y n Subspace collapsed.
34 6 1 1.020e-06 2.039e-06 0.1775 y n
35 8 1 6.727e-07 1.345e-06 0.1775 y n
36 10 1 7.663e-07 1.533e-06 0.1775 y n
37 4 2 3.427e-07 6.854e-07 0.1775 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1775 a.u. (converged)
State 1: excitation energy = 0.2065 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.491e-01 3.566e-01 0.2245 n n Guess.
1 4 0 7.098e-02 1.027e-01 0.1413 n n
2 6 0 1.809e-02 2.722e-02 0.1361 n n
3 8 0 8.329e-03 1.284e-02 0.1346 n n
4 10 0 2.074e-03 3.462e-03 0.1345 n n
5 4 0 2.466e-03 4.869e-03 0.1345 n n Subspace collapsed.
6 6 0 4.599e-02 9.198e-02 0.1345 n n
7 8 0 3.265e-02 6.531e-02 0.1345 n n
8 10 0 1.170e-02 2.339e-02 0.1345 n n
9 4 0 5.107e-03 1.021e-02 0.1345 n n Subspace collapsed.
10 6 0 3.539e-03 7.078e-03 0.1345 n n
11 8 0 1.812e-03 3.624e-03 0.1345 n n
12 10 0 9.066e-04 1.813e-03 0.1345 n n
13 4 0 5.937e-04 1.187e-03 0.1345 n n Subspace collapsed.
14 6 1 4.737e-04 9.474e-04 0.1345 y n
15 8 1 2.662e-04 5.324e-04 0.1345 y n
16 10 1 2.020e-04 4.041e-04 0.1345 y n
17 4 1 9.501e-05 1.900e-04 0.1345 y n Subspace collapsed.
18 6 1 1.096e-04 2.191e-04 0.1345 y n
19 8 1 8.996e-05 1.799e-04 0.1345 y n
20 10 1 1.195e-04 2.390e-04 0.1345 y n
21 4 1 5.395e-05 1.079e-04 0.1345 y n Subspace collapsed.
22 6 1 5.636e-05 1.127e-04 0.1345 y n
23 8 1 3.434e-05 6.867e-05 0.1345 y n
24 10 1 6.658e-05 1.332e-04 0.1345 y n
25 4 1 2.246e-05 4.492e-05 0.1345 y n Subspace collapsed.
26 6 1 3.092e-05 6.185e-05 0.1345 y n
27 8 1 2.189e-05 4.379e-05 0.1345 y n
28 10 1 3.925e-05 7.850e-05 0.1345 y n
29 4 1 1.321e-05 2.642e-05 0.1345 y n Subspace collapsed.
30 6 1 1.551e-05 3.102e-05 0.1345 y n
31 8 1 9.851e-06 1.970e-05 0.1345 y n
32 10 1 1.995e-05 3.991e-05 0.1345 y n
33 4 1 5.017e-06 1.003e-05 0.1345 y n Subspace collapsed.
34 5 1 7.820e-06 1.564e-05 0.1345 y n
35 6 1 6.878e-06 1.376e-05 0.1345 y n
36 7 1 5.155e-06 1.031e-05 0.1345 y n
37 8 1 6.739e-06 1.348e-05 0.1345 y n
38 9 1 3.159e-06 6.318e-06 0.1345 y n
39 10 1 1.849e-06 3.697e-06 0.1345 y n
40 3 1 8.326e-07 1.665e-06 0.1345 y n Subspace collapsed.
41 4 1 5.247e-07 1.049e-06 0.1345 y n
42 5 2 4.249e-07 8.498e-07 0.1345 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1345 a.u. (converged)
State 1: excitation energy = 0.1916 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep Au ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.505e-01 3.562e-01 0.2372 n n Guess.
1 4 0 1.064e-01 1.937e-01 0.1521 n n
2 6 0 2.880e-02 5.101e-02 0.1480 n n
3 8 0 3.788e-02 7.297e-02 0.1457 n n
4 10 0 1.299e-02 2.528e-02 0.1454 n n
5 4 0 3.704e-02 7.354e-02 0.1454 n n Subspace collapsed.
6 6 0 4.574e-02 9.121e-02 0.1452 n n
7 8 0 2.454e-02 4.880e-02 0.1452 n n
8 10 0 1.446e-02 2.877e-02 0.1451 n n
9 4 0 6.318e-03 1.257e-02 0.1451 n n Subspace collapsed.
10 6 0 3.239e-03 6.446e-03 0.1451 n n
11 8 0 1.218e-03 2.424e-03 0.1451 n n
12 10 0 5.167e-04 1.029e-03 0.1451 n n
13 4 0 3.388e-04 6.755e-04 0.1451 n n Subspace collapsed.
14 6 0 2.225e-04 4.441e-04 0.1451 n n
15 8 0 1.127e-04 2.251e-04 0.1451 n n
16 10 0 6.231e-05 1.244e-04 0.1451 n n
17 4 0 2.822e-05 5.634e-05 0.1451 n n Subspace collapsed.
18 6 0 2.277e-05 4.547e-05 0.1451 n n
19 8 1 9.904e-06 1.979e-05 0.1451 y n
20 10 1 5.481e-06 1.095e-05 0.1451 y n
21 4 1 3.834e-06 7.662e-06 0.1451 y n Subspace collapsed.
22 6 1 2.713e-06 5.423e-06 0.1451 y n
23 8 1 1.241e-06 2.480e-06 0.1451 y n
24 10 1 9.953e-07 1.990e-06 0.1451 y n
25 4 2 4.262e-07 8.521e-07 0.1451 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1451 a.u. (converged)
State 1: excitation energy = 0.1620 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.464e-01 3.486e-01 0.2369 n n Guess.
1 4 0 5.747e-02 9.048e-02 0.1549 n n
2 6 0 1.509e-02 2.245e-02 0.1521 n n
3 8 0 8.816e-03 1.430e-02 0.1509 n n
4 10 0 2.542e-03 4.285e-03 0.1508 n n
5 4 0 2.313e-03 4.464e-03 0.1508 n n Subspace collapsed.
6 6 0 4.433e-03 8.839e-03 0.1508 n n
7 8 0 2.865e-02 5.729e-02 0.1508 n n
8 10 0 2.380e-02 4.760e-02 0.1508 n n
9 4 0 1.373e-02 2.746e-02 0.1508 n n Subspace collapsed.
10 6 0 1.081e-02 2.163e-02 0.1508 n n
11 8 0 6.722e-03 1.344e-02 0.1508 n n
12 10 0 6.478e-03 1.296e-02 0.1508 n n
13 4 0 3.932e-03 7.865e-03 0.1508 n n Subspace collapsed.
14 6 0 3.390e-03 6.781e-03 0.1508 n n
15 8 0 2.458e-03 4.916e-03 0.1508 n n
16 10 0 2.733e-03 5.465e-03 0.1508 n n
17 4 0 1.935e-03 3.869e-03 0.1508 n n Subspace collapsed.
18 6 1 2.224e-03 4.447e-03 0.1508 y n
19 8 1 1.875e-03 3.751e-03 0.1508 y n
20 10 1 2.492e-03 4.985e-03 0.1508 y n
21 4 1 1.322e-03 2.645e-03 0.1508 y n Subspace collapsed.
22 6 1 1.218e-03 2.437e-03 0.1508 y n
23 8 1 9.024e-04 1.805e-03 0.1508 y n
24 10 1 1.181e-03 2.363e-03 0.1508 y n
25 4 1 7.260e-04 1.452e-03 0.1508 y n Subspace collapsed.
26 6 1 8.218e-04 1.644e-03 0.1508 y n
27 8 1 7.072e-04 1.414e-03 0.1508 y n
28 10 1 1.151e-03 2.302e-03 0.1508 y n
29 4 1 4.748e-04 9.496e-04 0.1508 y n Subspace collapsed.
30 6 1 4.900e-04 9.800e-04 0.1508 y n
31 8 1 3.605e-04 7.210e-04 0.1508 y n
32 10 1 4.596e-04 9.192e-04 0.1508 y n
33 4 1 2.885e-04 5.769e-04 0.1508 y n Subspace collapsed.
34 6 1 3.309e-04 6.618e-04 0.1508 y n
35 8 1 2.577e-04 5.153e-04 0.1508 y n
36 10 1 5.011e-04 1.002e-03 0.1508 y n
37 4 1 1.541e-04 3.082e-04 0.1508 y n Subspace collapsed.
38 6 1 1.864e-04 3.728e-04 0.1508 y n
39 8 1 1.338e-04 2.676e-04 0.1508 y n
40 10 1 1.597e-04 3.193e-04 0.1508 y n
41 4 1 1.153e-04 2.306e-04 0.1508 y n Subspace collapsed.
42 6 1 1.180e-04 2.361e-04 0.1508 y n
43 8 1 9.899e-05 1.980e-04 0.1508 y n
44 10 1 1.750e-04 3.500e-04 0.1508 y n
45 2 1 1.750e-04 3.500e-04 0.1508 y n Subspace collapsed.
46 2 1 1.750e-04 3.500e-04 0.1508 y n
47 4 1 6.450e-05 1.290e-04 0.1508 y n
48 5 1 7.418e-05 1.484e-04 0.1508 y n
49 6 1 5.433e-05 1.087e-04 0.1508 y n
50 7 1 5.657e-05 1.131e-04 0.1508 y n
51 8 1 8.199e-05 1.640e-04 0.1508 y n
52 9 1 4.629e-05 9.258e-05 0.1508 y n
53 10 1 2.469e-05 4.938e-05 0.1508 y n
54 3 1 1.613e-05 3.226e-05 0.1508 y n Subspace collapsed.
55 4 1 1.752e-05 3.504e-05 0.1508 y n
56 5 1 1.590e-05 3.179e-05 0.1508 y n
57 6 1 1.860e-05 3.721e-05 0.1508 y n
58 7 1 1.058e-05 2.116e-05 0.1508 y n
59 8 1 7.535e-06 1.507e-05 0.1508 y n
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1508 a.u. (converged)
State 1: excitation energy = 0.2158 a.u. (not converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.669e-01 3.936e-01 0.2605 n n Guess.
1 4 0 1.341e-01 2.638e-01 0.1822 n n
2 6 0 5.255e-02 1.035e-01 0.1808 n n
3 8 0 4.957e-02 9.885e-02 0.1804 n n
4 10 0 1.763e-02 3.510e-02 0.1804 n n
5 4 0 1.000e-02 1.993e-02 0.1803 n n Subspace collapsed.
6 6 0 1.107e-02 2.211e-02 0.1803 n n
7 8 0 4.700e-03 9.389e-03 0.1803 n n
8 10 0 2.870e-03 5.737e-03 0.1803 n n
9 4 0 1.202e-03 2.403e-03 0.1803 n n Subspace collapsed.
10 6 0 8.838e-04 1.767e-03 0.1803 n n
11 8 0 2.864e-04 5.726e-04 0.1803 n n
12 10 0 1.951e-04 3.901e-04 0.1803 n n
13 4 0 1.101e-04 2.202e-04 0.1803 n n Subspace collapsed.
14 6 0 1.324e-04 2.647e-04 0.1803 n n
15 8 1 6.277e-05 1.255e-04 0.1803 y n
16 10 1 3.881e-05 7.762e-05 0.1803 y n
17 4 1 1.526e-05 3.053e-05 0.1803 y n Subspace collapsed.
18 6 1 1.128e-05 2.255e-05 0.1803 y n
19 8 1 5.058e-06 1.012e-05 0.1803 y n
20 10 1 3.346e-06 6.691e-06 0.1803 y n
21 4 1 2.298e-06 4.595e-06 0.1803 y n Subspace collapsed.
22 6 1 2.405e-06 4.810e-06 0.1803 y n
23 8 1 1.177e-06 2.354e-06 0.1803 y n
24 10 1 7.515e-07 1.503e-06 0.1803 y n
25 4 2 3.303e-07 6.606e-07 0.1803 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1803 a.u. (converged)
State 1: excitation energy = 0.2387 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 2.664e-01 3.978e-01 0.3249 n n Guess.
1 4 0 1.328e-01 2.405e-01 0.2304 n n
2 6 0 5.483e-02 1.072e-01 0.1955 n n
3 8 0 3.840e-02 6.365e-02 0.1679 n n
4 10 0 2.998e-02 5.459e-02 0.1652 n n
5 4 0 1.870e-02 3.560e-02 0.1647 n n Subspace collapsed.
6 6 0 1.310e-02 2.551e-02 0.1646 n n
7 8 0 1.605e-02 3.185e-02 0.1645 n n
8 10 0 1.142e-02 2.281e-02 0.1645 n n
9 4 0 8.024e-03 1.603e-02 0.1645 n n Subspace collapsed.
10 6 0 7.523e-03 1.504e-02 0.1645 n n
11 8 0 3.855e-03 7.709e-03 0.1645 n n
12 10 0 4.568e-03 9.136e-03 0.1645 n n
13 4 0 2.345e-03 4.691e-03 0.1645 n n Subspace collapsed.
14 6 0 3.247e-03 6.494e-03 0.1645 n n
15 8 0 1.610e-03 3.221e-03 0.1645 n n
16 10 0 1.216e-03 2.432e-03 0.1645 n n
17 4 0 9.535e-04 1.907e-03 0.1645 n n Subspace collapsed.
18 6 1 9.887e-04 1.977e-03 0.1645 y n
19 8 1 4.619e-04 9.237e-04 0.1645 y n
20 10 1 4.147e-04 8.294e-04 0.1645 y n
21 4 1 2.500e-04 5.000e-04 0.1645 y n Subspace collapsed.
22 6 1 4.116e-04 8.231e-04 0.1645 y n
23 8 1 2.145e-04 4.291e-04 0.1645 y n
24 10 1 1.544e-04 3.088e-04 0.1645 y n
25 4 1 1.134e-04 2.268e-04 0.1645 y n Subspace collapsed.
26 6 1 1.163e-04 2.327e-04 0.1645 y n
27 8 1 5.420e-05 1.084e-04 0.1645 y n
28 10 1 6.079e-05 1.216e-04 0.1645 y n
29 4 1 2.860e-05 5.720e-05 0.1645 y n Subspace collapsed.
30 6 1 4.547e-05 9.093e-05 0.1645 y n
31 8 1 2.503e-05 5.007e-05 0.1645 y n
32 10 1 1.273e-05 2.545e-05 0.1645 y n
33 4 1 1.539e-05 3.078e-05 0.1645 y n Subspace collapsed.
34 6 1 1.130e-05 2.259e-05 0.1645 y n
35 8 1 6.399e-06 1.280e-05 0.1645 y n
36 10 1 8.432e-06 1.686e-05 0.1645 y n
37 3 1 2.122e-06 4.243e-06 0.1645 y n Subspace collapsed.
38 4 1 3.963e-06 7.926e-06 0.1645 y n
39 5 1 2.867e-06 5.735e-06 0.1645 y n
40 6 1 1.945e-06 3.891e-06 0.1645 y n
41 7 1 1.714e-06 3.428e-06 0.1645 y n
42 8 1 1.190e-06 2.380e-06 0.1645 y n
43 9 1 8.234e-07 1.647e-06 0.1645 y n
44 10 2 3.266e-07 6.531e-07 0.1645 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1645 a.u. (converged)
State 1: excitation energy = 0.2369 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
@ -693,7 +388,7 @@ $end
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.50577e-10
@ -716,7 +411,7 @@ $end
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 1.88541e-07
@ -739,7 +434,7 @@ $end
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 6.54437e-07
@ -762,7 +457,7 @@ $end
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.90488e-07
@ -785,281 +480,8 @@ $end
----------------------------------------------------------------------------
Excited state 5 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 3.38095e-13
Total energy: -154.0296131763 a.u.
Excitation energy: 3.660085 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 = 0.9454, V2^2 = 0.0546
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 5 (Ag ) B 0.9149
1 (B3g) A 8 (Ag ) B 0.3119
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 6 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 2.19194e-08
Total energy: -154.0189934231 a.u.
Excitation energy: 3.949063 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 = 0.9432, V2^2 = 0.0568
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B3u) B 0.8027
1 (B3g) A 5 (B3u) B -0.3884
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 7 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 9.20791e-14
Total energy: -154.0133191982 a.u.
Excitation energy: 4.103466 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 = 0.9443, V2^2 = 0.0557
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B2u) B 0.8747
1 (B3g) A 5 (B2u) B -0.3331
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 8 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 8.52122e-07
Total energy: -154.0020834076 a.u.
Excitation energy: 4.409208 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 = 0.9383, V2^2 = 0.0617
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
3 (B2u) A 1 (B2g) B -0.8769
3 (B2u) A 2 (B2g) B 0.3036
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 9 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 3.93578e-13
Total energy: -153.9995903140 a.u.
Excitation energy: 4.477048 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 = 0.9450, V2^2 = 0.0550
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (Au ) B -0.6051
1 (B1u) A 1 (B2g) B 0.5447
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 10 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 3.57233e-09
Total energy: -153.9866642872 a.u.
Excitation energy: 4.828783 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 = 0.9428, V2^2 = 0.0572
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 3 (B1g) B 0.8678
1 (B3g) A 4 (B1g) B -0.3816
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 11 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 3.94744e-10
Total energy: -153.9837814912 a.u.
Excitation energy: 4.907228 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 = 0.9518, V2^2 = 0.0482
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 2 (B1u) B 0.9652
1 (B3g) A 6 (B1u) B -0.0729
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 12 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 8.49756e-07
Total energy: -153.9725387832 a.u.
Excitation energy: 5.213158 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 = 0.9519, V2^2 = 0.0481
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 7 (Ag ) B 0.8764
1 (B3g) A 8 (Ag ) B 0.2627
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 13 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 6.85396e-07
Total energy: -153.9575944926 a.u.
Excitation energy: 5.619813 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 = 0.9251, V2^2 = 0.0749
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 5 (Ag ) B -0.8957
1 (B2g) A 8 (Ag ) B -0.2995
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 14 (B1u) [not converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 1.50690e-05
Total energy: -153.9483377621 a.u.
Excitation energy: 5.871701 eV
V1^2 = 0.9257, V2^2 = 0.0743
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 4 (B3u) B -0.8059
1 (B2g) A 5 (B3u) B 0.3914
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 15 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 6.53108e-07
Total energy: -153.9272135990 a.u.
Excitation energy: 6.446519 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 = 0.9277, V2^2 = 0.0723
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (Au ) B 0.6098
1 (B1u) A 1 (B2g) B 0.6004
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 16 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 6.60603e-07
Total energy: -153.9254685599 a.u.
Excitation energy: 6.494004 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 = 0.9470, V2^2 = 0.0530
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 2 (Au ) B -0.6065
1 (B1u) A 1 (B3g) B -0.4620
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 650.69 s wall 674.86 s
Time of ADC calculation: CPU 106.21 s wall 136.34 s
================================================================================
--------------------------------------------------------------
@ -1183,10 +605,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueJan2608:59:502021TueJan2608:59:502021\0\\#,HF,BasisUnspecified,\\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=-153.632539\\@
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\ThuJan2810:26:442021ThuJan2810:26:442021\0\\#,HF,BasisUnspecified,\\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=-153.632539\\@
Total job time: 681.92s(wall), 656.74s(cpu)
Tue Jan 26 08:59:50 2021
Total job time: 142.89s(wall), 112.19s(cpu)
Thu Jan 28 10:26:44 2021
*************************************************************
* *

28
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp Normal file
View File

@ -0,0 +1,28 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_16177.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_26982.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_27609.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_28669.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_29538.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

29
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_9066.0 Normal file
View File

@ -0,0 +1,29 @@
$comment
SF-ADC2
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = 2
PURECART = 1111
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

767
SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log Normal file
View File

@ -0,0 +1,767 @@
Running Job 1 of 1 AVTZ/CBD_sf_adc2_avtz.inp
qchem AVTZ/CBD_sf_adc2_avtz.inp_30436.0 /mnt/beegfs/tmpdir/qchem30436/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc2_avtz.inp_30436.0 /mnt/beegfs/tmpdir/qchem30436/
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 Thu Jan 28 10:29:19 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem30436//
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
$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)
BASIS = aug-cc-pVTZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
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
Requested basis set is aug-cc-pVTZ
There are 92 shells and 276 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 4260 shell pairs
There are 38516 function pairs ( 51904 Cartesian)
Smallest overlap matrix eigenvalue = 3.19E-06
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 -155.1267750153 2.56E-02
2 -153.6210268922 1.66E-03
3 -153.6648050807 4.22E-04
4 -153.6686470796 1.28E-04
5 -153.6689108919 1.98E-05
6 -153.6689525176 4.59E-06
7 -153.6689642905 1.66E-06
8 -153.6689690780 6.55E-07
9 -153.6689701375 1.53E-07
10 -153.6689702010 3.44E-08
11 -153.6689701919 1.03E-08
12 -153.6689701680 4.63E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0192
SCF time: CPU 74.30 s wall 75.56 s
SCF energy in the final basis set = -153.66897017
Total energy in the final basis set = -153.66897017
================================================================================
| |
| 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 --
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.705 14.797 17.069 17.531 17.566
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.958 6.983 7.707 14.806 17.076 17.539 17.575
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6689701680 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840003, 84.995848, 20.777626]
Total <r^2> [a.u.]: 207.613477
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6925097413 a.u.
Total energy: -154.3614799093 a.u.
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.883653, 84.871923, 20.444900]
Total <r^2> [a.u.]: 207.200476
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.528e-01 5.134e-01 0.1840 n n Guess.
1 4 0 2.245e-01 3.880e-01 0.0395 n n
2 6 0 4.369e-02 6.451e-02 0.0126 n n
3 8 0 1.972e-02 3.212e-02 0.0087 n n
4 10 0 2.882e-03 4.552e-03 0.0084 n n
5 4 0 7.106e-04 1.069e-03 0.0084 n n Subspace collapsed.
6 6 0 2.569e-04 3.921e-04 0.0084 n n
7 8 0 8.224e-05 1.404e-04 0.0084 n n
8 10 0 3.570e-05 6.342e-05 0.0084 n n
9 4 0 1.417e-05 2.608e-05 0.0084 n n Subspace collapsed.
10 6 0 6.375e-06 1.183e-05 0.0084 n n
11 8 1 1.948e-06 3.778e-06 0.0084 y n
12 10 1 7.677e-07 1.495e-06 0.0084 y n
13 4 2 2.001e-07 3.864e-07 0.0084 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0084 a.u. (converged)
State 1: excitation energy = 0.0661 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.487e-01 5.889e-01 0.0941 n n Guess.
1 4 0 1.120e-01 1.828e-01 -0.0396 n n
2 6 0 4.262e-02 7.593e-02 -0.0467 n n
3 8 0 7.252e-02 1.447e-01 -0.0478 n n
4 10 0 2.110e-02 4.211e-02 -0.0478 n n
5 4 0 1.096e-02 2.188e-02 -0.0478 n n Subspace collapsed.
6 6 0 6.964e-03 1.392e-02 -0.0478 n n
7 8 0 2.199e-03 4.397e-03 -0.0478 n n
8 10 0 6.893e-04 1.378e-03 -0.0478 n n
9 4 0 3.761e-04 7.523e-04 -0.0478 n n Subspace collapsed.
10 6 0 1.870e-04 3.739e-04 -0.0478 n n
11 8 1 1.380e-04 2.761e-04 -0.0478 y n
12 10 1 5.892e-05 1.178e-04 -0.0478 y n
13 4 1 2.075e-05 4.149e-05 -0.0478 y n Subspace collapsed.
14 6 1 1.562e-05 3.124e-05 -0.0478 y n
15 8 1 7.415e-06 1.483e-05 -0.0478 y n
16 10 1 3.754e-06 7.508e-06 -0.0478 y n
17 4 1 1.732e-06 3.465e-06 -0.0478 y n Subspace collapsed.
18 6 1 1.075e-06 2.151e-06 -0.0478 y n
19 8 1 6.986e-07 1.397e-06 -0.0478 y n
20 10 2 3.346e-07 6.692e-07 -0.0478 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0478 a.u. (converged)
State 1: excitation energy = 0.1040 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 4.40731e-11
Total energy: -154.4092987964 a.u.
Excitation energy: -1.301218 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 = 0.9553, V2^2 = 0.0447
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.8692
1 (B3g) A 2 (B2g) B 0.3514
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 1.03893e-07
Total energy: -154.3530483805 a.u.
Excitation energy: 0.229434 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 = 0.9537, V2^2 = 0.0463
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6243
1 (B3g) A 1 (B3g) B -0.4804
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 3.86424e-07
Total energy: -154.2954249623 a.u.
Excitation energy: 1.797447 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 = 0.9416, V2^2 = 0.0584
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B -0.6349
1 (B3g) A 1 (B3g) B -0.5151
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 6.69240e-07
Total energy: -154.2574978322 a.u.
Excitation energy: 2.829496 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 = 0.9276, V2^2 = 0.0724
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.6658
1 (B2g) A 2 (B3g) B -0.6291
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 3562.98 s wall 56127.77 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.705 14.797 17.069 17.531 17.566
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.958 6.983 7.707 14.806 17.076 17.539 17.575
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.560237 0.559616
2 C -0.560237 0.559616
3 C -0.560237 0.559616
4 C -0.560237 0.559616
5 H 0.560237 -0.059616
6 H 0.560237 -0.059616
7 H 0.560237 -0.059616
8 H 0.560237 -0.059616
--------------------------------------------------------
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 -20.6961 XY -0.0000 YY -22.7421
XZ 0.0000 YZ -0.0000 ZZ -27.9466
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 -133.4626 XXXY -0.0000 XXYY -32.2192
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2902:06:052021FriJan2902:06:052021\0\\#,HF,BasisUnspecified,\\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=-153.66897\\@
Total job time: 56205.23s(wall), 3638.77s(cpu)
Fri Jan 29 02:06:05 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

5
SF-ADC/sf-adc2/q_chem
View File

@ -1,11 +1,10 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_adc2_6_31G_d.inp 6-31+G_d/CBD_sf_adc2_6_31G_d.log
qchem AVTZ/CBD_sf_adc2_avtz.inp AVTZ/CBD_sf_adc2_avtz.log

2
SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp
View File

@ -45,7 +45,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

2
SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp
View File

@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

7
SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_pbe0_avqz.inp → SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
View File

@ -1,5 +1,5 @@
$comment
SF-PBE0
SF-CAM-B3LYP
$end
$molecule
@ -16,7 +16,7 @@ $end
$rem
JOBTYPE = sp
METHOD = PBE0
METHOD = CAM-B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
@ -24,8 +24,9 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
SCF_GUESS = CORE
RPA = FALSE
$end

636
SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log Normal file
View File

@ -0,0 +1,636 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/
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,
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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,
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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,
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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 Thu Jan 28 13:58:53 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem31785//
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-CAM-B3LYP
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
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 = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
SCF_GUESS = CORE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 hartrees
Guess MOs from core Hamiltonian diagonalization
-----------------------------------------------------------------------
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 0.8100 LYP
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 -125.8553427316 1.91e-02
2 -129.6801735928 5.26e-03
3 -145.4875783591 5.93e-03
4 -150.2632443811 3.13e-03
5 -152.6962619099 1.26e-03
6 -153.3152433276 3.09e-04
7 -153.3587085779 1.23e-04
8 -153.3757279597 8.18e-05
9 -153.3857196038 7.06e-05
10 -153.3967043428 5.13e-05
11 -153.4042171953 2.23e-05
12 -153.4044349719 5.97e-06
13 -153.4045037489 1.67e-06
14 -153.4045068887 6.87e-07
15 -153.4045075264 4.77e-07
16 -153.4045077884 3.41e-07
17 -153.4045079999 6.32e-08
18 -153.4045080067 3.99e-08
19 -153.4045080096 1.41e-08
20 -153.4045080099 2.87e-09
21 -153.4045080100 9.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1609.16s wall 1611.00s
<S^2> = 4.289909747
SCF energy in the final basis set = -153.4045080100
Total energy in the final basis set = -153.4045080100
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 10 0.002987 0.000374
2 0 10 0.001305 0.000211
3 0 10 0.000504 0.000085
4 0 10 0.000471 0.000284
5 1 9 0.001138 0.000738
6 1 9 0.000310 0.000233
7 4 6 0.000518 0.000401
8 6 4 0.000326 0.000271
9 8 2 0.000107 0.000090
10 8 2 0.000029 0.000021
11 8 2 0.000009 0.000006
12 9 1 0.000004 0.000001
13 10 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.4947
Total energy for state 1: -153.38632652 au
<S**2> : 3.1165
D( 10) --> V( 6) amplitude = -0.2559
D( 12) --> S( 2) amplitude = -0.3371
S( 2) --> S( 1) amplitude = 0.8921 alpha
Excited state 2: excitation energy (eV) = 0.9143
Total energy for state 2: -153.37090983 au
<S**2> : 4.0490
D( 13) --> V( 6) amplitude = 0.1648
S( 1) --> S( 1) amplitude = 0.9732 alpha
Excited state 3: excitation energy (eV) = 1.1326
Total energy for state 3: -153.36288454 au
<S**2> : 3.6815
D( 9) --> V( 6) amplitude = -0.1659
D( 13) --> S( 1) amplitude = 0.9524
S( 1) --> V( 6) amplitude = 0.1634 alpha
Excited state 4: excitation energy (eV) = 1.2153
Total energy for state 4: -153.35984649 au
<S**2> : 3.0954
D( 12) --> S( 1) amplitude = 0.8007
S( 2) --> S( 2) amplitude = -0.5758 alpha
Excited state 5: excitation energy (eV) = 1.3062
Total energy for state 5: -153.35650563 au
<S**2> : 2.4459
D( 10) --> V( 4) amplitude = -0.3664
D( 12) --> V( 7) amplitude = -0.3306
S( 2) --> V( 1) amplitude = 0.8484 alpha
Excited state 6: excitation energy (eV) = 1.4204
Total energy for state 6: -153.35230752 au
<S**2> : 5.6250
D( 10) --> V( 1) amplitude = -0.5872
D( 12) --> V( 3) amplitude = 0.5650
S( 2) --> V( 4) amplitude = 0.5517 alpha
Excited state 7: excitation energy (eV) = 1.4702
Total energy for state 7: -153.35047887 au
<S**2> : 2.5212
D( 10) --> V( 3) amplitude = -0.4844
D( 12) --> V( 1) amplitude = 0.7336
S( 2) --> V( 7) amplitude = -0.4357 alpha
Excited state 8: excitation energy (eV) = 1.7247
Total energy for state 8: -153.34112552 au
<S**2> : 2.4639
D( 10) --> V( 7) amplitude = 0.3936
D( 12) --> V( 4) amplitude = 0.4755
S( 2) --> V( 3) amplitude = 0.7693 alpha
Excited state 9: excitation energy (eV) = 1.7945
Total energy for state 9: -153.33856212 au
<S**2> : 3.9631
D( 13) --> V( 2) amplitude = 0.1835
S( 1) --> S( 2) amplitude = 0.9598 alpha
Excited state 10: excitation energy (eV) = 1.7996
Total energy for state 10: -153.33837220 au
<S**2> : 2.9084
D( 10) --> V( 2) amplitude = -0.3640
D( 12) --> S( 1) amplitude = 0.5086
D( 12) --> V( 5) amplitude = -0.2453
S( 2) --> S( 2) amplitude = 0.7050 alpha
S( 2) --> V( 8) amplitude = 0.1726 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 11052.80s
System time 0.00s
Wall time 11067.78s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.430 -10.430 -10.430 -10.430 -0.707 -0.684 -0.659 -0.634
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.370 -0.348 -0.341 -0.319 -0.307 -0.302 -0.296
3 Ag 1 B1u 3 B3u 1 B2g 3 B2u 4 Ag 1 B3g
-- Virtual --
-0.186 -0.168 -0.138 -0.106 -0.062 -0.052 -0.036 -0.023
1 Au 3 B1g 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
-0.010 0.033 0.039 0.040 0.049 0.059 0.066 0.070
5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u
0.072 0.075 0.075 0.091 0.093 0.109 0.126 0.129
7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.134 0.136 0.159 0.177 0.181 0.190 0.194 0.194
8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g
0.200 0.203 0.204 0.206 0.231 0.232 0.240 0.246
10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 3 Au
0.247 0.253 0.254 0.254 0.255 0.257 0.262 0.270
10 B1g 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g 11 B1g 12 B3u
0.281 0.302 0.333 0.337 0.348 0.348 0.349 0.349
13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 6 B1u 5 B2g
0.350 0.352 0.374 0.379 0.386 0.391 0.403 0.419
5 B3g 13 B3u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
0.443 0.468 0.475 0.476 0.499 0.511 0.532 0.532
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u
0.533 0.551 0.564 0.566 0.569 0.574 0.574 0.586
16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag
0.592 0.606 0.609 0.616 0.620 0.620 0.622 0.624
18 B2u 19 B2u 18 B3u 7 B2g 17 B1g 7 B3g 19 B3u 20 Ag
0.625 0.642 0.642 0.662 0.663 0.682 0.685 0.687
9 B1u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
0.694 0.706 0.709 0.712 0.717 0.719 0.726 0.729
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 10 B2g 20 B3u
0.730 0.732 0.739 0.741 0.763 0.766 0.769 0.770
21 B2u 21 B3u 9 Au 10 B3g 10 Au 12 B1u 24 Ag 22 B3u
0.772 0.785 0.803 0.804 0.807 0.814 0.818 0.827
19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g
0.830 0.844 0.846 0.852 0.867 0.879 0.889 0.893
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u
0.894 0.897 0.926 0.931 0.945 0.958 0.963 0.981
13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u
1.008 1.018 1.036 1.038 1.045 1.051 1.063 1.106
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g
1.120 1.165 1.179 1.191 1.200 1.205 1.215 1.219
26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u
1.291 1.325 1.331 1.332 1.353 1.365 1.374 1.379
30 Ag 15 B1u 29 B2u 29 B3u 28 B1g 15 B2g 14 Au 30 B2u
1.382 1.396 1.422 1.423 1.478 1.485 1.485 1.486
15 B3g 30 B3u 31 Ag 29 B1g 30 B1g 16 B1u 31 B3u 15 Au
1.493 1.502 1.506 1.520 1.538 1.545 1.546 1.549
31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g
1.576 1.596 1.612 1.617 1.638 1.641 1.706 1.708
32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u 17 B2g 34 B3u
1.709 1.716 1.742 1.779 1.793 1.799 1.822 1.842
17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u
1.844 1.848 1.852 1.853 1.858 1.883 1.883 1.883
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 37 Ag 36 B2u 36 B3u
1.891 1.898 1.908 1.910 1.913 1.915 1.936 1.938
18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u
1.944 1.962 1.969 1.973 1.981 1.991 2.003 2.012
39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u
2.020 2.024 2.029 2.045 2.052 2.070 2.091 2.099
41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
2.100 2.102 2.115 2.117 2.120 2.139 2.149 2.153
20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 24 B1u
2.158 2.166 2.169 2.176 2.177 2.178 2.181 2.197
23 B2g 38 B1g 45 Ag 40 B2u 41 B3u 22 B3g 42 B3u 43 B3u
2.211 2.212 2.217 2.221 2.228 2.231 2.237 2.252
25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g
2.252 2.272 2.275 2.286 2.288 2.299 2.299 2.309
44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 26 B1u 47 Ag
2.315 2.317 2.326 2.343 2.346 2.356 2.367 2.381
25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.384 2.386 2.389 2.405 2.417 2.433 2.440 2.448
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.465 2.473 2.473 2.481 2.496 2.497 2.506 2.509
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
2.519 2.549 2.555 2.566 2.583 2.591 2.629 2.668
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
2.678 2.701 2.705 2.707 2.721 2.729 2.747 2.765
29 B2g 27 Au 49 B3u 28 B3g 49 B2u 48 B1g 51 Ag 49 B1g
2.765 2.783 2.812 2.872 2.886 2.925 2.940 2.944
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
2.978 2.989 3.004 3.017 3.025 3.074 3.086 3.087
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 53 Ag 52 B1g
3.122 3.128 3.138 3.171 3.209 3.235 3.349 3.357
30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.443 3.480 3.519 3.549 3.778 5.348 5.373 5.392
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.450 5.478 5.578 5.594 5.605 5.620 5.661 5.666
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
5.680 5.704 5.704 5.712 5.713 5.726 5.739 5.750
58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u
5.769 5.775 5.783 5.784 5.789 5.795 5.800 5.815
34 B1u 57 B1g 33 B3g 32 Au 60 Ag 33 B2g 59 B3u 35 B1u
5.821 5.825 5.842 5.848 5.850 5.852 5.867 5.896
60 B3u 58 B1g 33 Au 61 Ag 34 B3g 59 B2u 34 B2g 35 B2g
5.897 5.903 5.920 5.933 5.948 5.958 5.998 6.016
59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
6.021 6.068 6.082 6.083 6.090 6.092 6.101 6.135
61 B3u 63 Ag 62 B2u 35 Au 36 B2g 36 B3g 37 B1u 62 B3u
6.143 6.156 6.158 6.177 6.183 6.187 6.187 6.192
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 38 B2g 37 B3g
6.203 6.213 6.214 6.221 6.229 6.235 6.244 6.247
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
6.258 6.258 6.269 6.278 6.293 6.295 6.310 6.310
40 B1u 38 Au 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g
6.319 6.345 6.376 6.385 6.400 6.401 6.403 6.408
65 B3u 64 B1g 39 Au 66 B3u 40 B3g 67 Ag 65 B1g 41 B1u
6.408 6.411 6.412 6.413 6.419 6.421 6.425 6.426
68 Ag 67 B3u 41 B2g 66 B2u 40 Au 68 B3u 67 B2u 66 B1g
6.442 6.457 6.461 6.474 6.479 6.488 6.503 6.507
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 70 Ag 69 B3u
6.508 6.513 6.515 6.525 6.548 6.570 6.571 6.599
42 B2g 69 B2u 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
6.603 6.610 6.624 6.658 6.664 6.677 6.716 6.717
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 71 B2u 70 B1g
6.722 6.844 6.912 6.913 6.937 6.974 6.999 7.017
72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u
7.170 7.480 7.527 7.530 7.564 7.877 7.936 7.946
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.948 7.996 8.016 8.023 8.101 8.228 8.240 8.241
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.241 8.252 8.259 8.267 8.310 8.331 8.372 8.392
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.407 8.431 8.439 8.449 8.478 8.479 8.480 8.511
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.563 9.051 9.055 9.065 9.181 20.218 20.346 20.494
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.605
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.412 -10.412 -10.412 -10.412 -0.641 -0.617 -0.590 -0.565
1 B3u 1 Ag 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.397 -0.387 -0.376 -0.361 -0.267
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.125 -0.095 -0.089 -0.078 -0.063 -0.047 -0.031 -0.027
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 1 B3g 5 B3u 4 B1g
-0.026 0.000 0.018 0.023 0.030 0.032 0.046 0.067
1 Au 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag
0.068 0.075 0.075 0.082 0.082 0.092 0.096 0.110
2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.122 0.125 0.125 0.131 0.157 0.169 0.173 0.186
9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g
0.190 0.195 0.196 0.200 0.203 0.207 0.234 0.235
3 B2g 10 Ag 4 B1u 10 B2u 10 B3u 9 B1g 11 Ag 11 B2u
0.235 0.240 0.243 0.253 0.255 0.257 0.260 0.262
11 B3u 3 Au 10 B1g 12 B2u 12 Ag 11 B1g 4 B3g 4 B2g
0.262 0.269 0.285 0.312 0.339 0.342 0.343 0.351
5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 13 B2u
0.354 0.356 0.356 0.374 0.375 0.383 0.402 0.408
13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g
0.420 0.421 0.448 0.449 0.460 0.477 0.481 0.503
14 B2u 6 B3g 16 Ag 14 B1g 15 B2u 17 Ag 15 B3u 15 B1g
0.531 0.535 0.538 0.543 0.566 0.573 0.577 0.582
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 17 B3u 6 Au
0.585 0.594 0.595 0.598 0.604 0.616 0.618 0.621
8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 7 B3g 17 B1g
0.626 0.626 0.626 0.643 0.645 0.647 0.651 0.672
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
0.694 0.696 0.698 0.706 0.706 0.712 0.715 0.716
22 Ag 11 B1u 9 B2g 20 B2u 9 B3g 23 Ag 8 Au 18 B1g
0.722 0.733 0.736 0.736 0.745 0.751 0.758 0.761
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 24 Ag 19 B1g
0.766 0.775 0.776 0.803 0.805 0.809 0.815 0.820
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 21 B1g 11 B2g 22 B2u
0.821 0.830 0.834 0.846 0.846 0.851 0.876 0.887
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.895 0.896 0.899 0.902 0.933 0.941 0.949 0.963
22 B1g 25 B3u 23 B1g 13 B1u 27 Ag 25 B2u 11 Au 26 B3u
0.963 0.976 1.006 1.034 1.038 1.039 1.048 1.049
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 25 B1g
1.055 1.124 1.124 1.181 1.192 1.196 1.197 1.204
27 B3u 13 B3g 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag
1.232 1.234 1.277 1.330 1.330 1.350 1.354 1.370
27 B1g 28 B2u 30 Ag 29 B3u 29 B2u 28 B1g 30 B2u 15 B1u
1.374 1.377 1.408 1.425 1.428 1.433 1.478 1.479
14 Au 30 B3u 15 B2g 31 Ag 15 B3g 29 B1g 16 B1u 31 B3u
1.480 1.486 1.494 1.500 1.505 1.513 1.538 1.541
30 B1g 31 B2u 16 B3g 16 B2g 32 Ag 15 Au 33 Ag 32 B3u
1.542 1.552 1.574 1.598 1.600 1.610 1.631 1.636
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u
1.703 1.707 1.709 1.709 1.744 1.790 1.791 1.817
17 B2g 35 Ag 17 B3g 34 B3u 33 B1g 18 B1u 17 Au 34 B2u
1.829 1.834 1.835 1.843 1.849 1.856 1.868 1.875
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 18 B2g 19 B1u 36 B2u
1.878 1.880 1.884 1.903 1.906 1.908 1.909 1.933
36 B3u 37 Ag 18 Au 37 B2u 35 B1g 38 Ag 37 B3u 20 B1u
1.947 1.952 1.957 1.959 1.969 1.989 1.991 2.000
38 B3u 19 B2g 39 Ag 36 B1g 37 B1g 21 B1u 40 Ag 19 B3g
2.021 2.034 2.035 2.051 2.066 2.078 2.085 2.104
38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.119 2.120 2.126 2.127 2.128 2.131 2.133 2.156
21 B3g 39 B3u 23 B1u 43 Ag 20 Au 39 B2u 40 B3u 22 B2g
2.163 2.175 2.176 2.179 2.183 2.185 2.186 2.193
24 B1u 38 B1g 44 Ag 40 B2u 45 Ag 22 B3g 23 B2g 41 B3u
2.199 2.209 2.231 2.233 2.234 2.238 2.244 2.248
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 41 B2u 21 Au 42 B2u
2.255 2.256 2.269 2.274 2.275 2.297 2.303 2.303
40 B1g 24 B2g 44 B3u 43 B2u 46 Ag 24 B3g 41 B1g 26 B1u
2.309 2.316 2.318 2.322 2.340 2.344 2.350 2.353
47 Ag 22 Au 44 B2u 25 B2g 23 Au 27 B1u 42 B1g 45 B3u
2.367 2.371 2.375 2.377 2.380 2.389 2.391 2.422
25 B3g 45 B2u 26 B2g 48 Ag 24 Au 43 B1g 46 B3u 47 B3u
2.433 2.449 2.470 2.479 2.481 2.488 2.493 2.495
26 B3g 25 Au 44 B1g 28 B1u 46 B2u 26 Au 27 B2g 48 B3u
2.500 2.512 2.529 2.531 2.548 2.549 2.563 2.578
47 B2u 27 B3g 29 B1u 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g
2.625 2.654 2.660 2.663 2.708 2.709 2.717 2.720
28 B2g 29 B2g 50 Ag 28 B3g 51 Ag 49 B3u 49 B2u 27 Au
2.725 2.733 2.758 2.779 2.783 2.870 2.901 2.904
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 51 B2u 29 B3g
2.948 2.963 2.966 2.986 2.990 3.006 3.030 3.089
52 Ag 50 B1g 29 Au 30 B1u 52 B2u 30 B2g 51 B1g 52 B3u
3.091 3.110 3.113 3.114 3.115 3.145 3.207 3.232
53 Ag 53 B2u 53 B3u 30 B3g 52 B1g 54 Ag 30 Au 54 B3u
3.324 3.344 3.418 3.460 3.518 3.536 3.773 5.404
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.429 5.448 5.472 5.534 5.600 5.630 5.646 5.659
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.707 5.708 5.720 5.743 5.743 5.746 5.751 5.753
32 B3g 33 B1u 58 Ag 57 B3u 32 B2g 57 B2u 58 B3u 56 B1g
5.791 5.792 5.815 5.824 5.825 5.826 5.829 5.851
58 B2u 59 Ag 57 B1g 34 B1u 60 Ag 32 Au 33 B3g 59 B3u
5.852 5.858 5.862 5.864 5.875 5.898 5.899 5.903
33 B2g 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u
5.910 5.936 5.939 5.950 5.970 5.978 5.979 6.008
34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au
6.034 6.062 6.073 6.117 6.121 6.123 6.150 6.157
61 B2u 61 B3u 36 B1u 63 Ag 35 Au 62 B2u 36 B3g 36 B2g
6.166 6.177 6.188 6.210 6.211 6.227 6.231 6.237
62 B3u 37 B1u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
6.246 6.253 6.254 6.254 6.255 6.267 6.271 6.277
37 B3g 36 Au 38 B2g 64 B3u 62 B1g 65 Ag 39 B1u 66 Ag
6.284 6.292 6.295 6.300 6.302 6.305 6.314 6.322
38 B3g 37 Au 39 B2g 63 B1g 64 B2u 38 Au 40 B1u 65 B2u
6.327 6.332 6.334 6.338 6.338 6.338 6.345 6.351
65 B3u 67 Ag 41 B1u 40 B2g 66 B3u 39 B3g 66 B2u 64 B1g
6.356 6.358 6.358 6.373 6.393 6.397 6.405 6.410
41 B2g 40 B3g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u
6.413 6.414 6.416 6.441 6.443 6.446 6.451 6.461
67 B2u 68 B3u 42 B1u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u
6.476 6.484 6.490 6.492 6.507 6.509 6.515 6.533
67 B1g 42 B3g 41 Au 69 B2u 70 Ag 43 B1u 42 Au 68 B1g
6.535 6.555 6.564 6.600 6.603 6.635 6.652 6.667
70 B2u 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u
6.694 6.739 6.742 6.859 6.901 6.920 6.936 6.985
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
7.006 7.006 7.167 7.308 7.352 7.356 7.389 7.744
73 B2u 72 B1g 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.803 7.813 7.815 7.864 7.884 7.891 7.971 8.114
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.126 8.127 8.128 8.138 8.145 8.153 8.196 8.210
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.253 8.273 8.298 8.322 8.329 8.339 8.364 8.371
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
8.371 8.402 8.456 8.945 8.950 8.959 9.080 20.241
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.368 20.517 20.628
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.048898 1.210424
2 C -0.048898 1.210424
3 C -0.048898 1.210424
4 C -0.048898 1.210424
5 H 0.048898 -0.710424
6 H 0.048898 -0.710424
7 H 0.048898 -0.710424
8 H 0.048898 -0.710424
--------------------------------------------------------
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 -26.2163 XY 0.0000 YY -27.2843
XZ 0.0000 YZ 0.0000 ZZ -32.1712
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 -600.9897 XXXY 0.0000 XXYY -139.4722
XYYY -0.0000 YYYY -485.5007 XXXZ -0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -119.5082 XYZZ -0.0000 YYZZ -98.3995
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -44.2872
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\ThuJan2817:30:152021ThuJan2817:30:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 12681.83s(wall), 12664.59s(cpu)
Thu Jan 28 17:30:15 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

4
SF-TDDFT/cam-b3lyp/q_chem
View File

@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_pbe0_avqz.inp AVQZ/CBD_sf_td_pbe0_avqz.log
qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp AVQZ/CBD_sf_td_cam_b3lyp_avqz.log

2
SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp
View File

@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_N_ROOTS = 10
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE

2
SF-TDDFT/pbe0/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com