sfBSE/output/cbutadiene/SF-ADC/cbutadiene_rect_sf_adc2_ccpvtz.log
2021-01-15 11:15:57 +01:00

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Plaintext

Running Job 1 of 1 cbutadiene_rect_sf_adc2.inp
qchem cbutadiene_rect_sf_adc2.inp_39052.0 /mnt/beegfs/tmpdir/qchem39052/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_adc2.inp_39052.0 /mnt/beegfs/tmpdir/qchem39052/
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 Mon Dec 21 09:25:34 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39052//
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
C 1 ccs
C 2 ccd 1 ccc
C 3 ccs 2 ccc 1 dihh
H 1 hc 2 hccs 3 dihc
H 2 hc 3 hccd 4 dihc
H 3 hc 4 hccs 1 dihc
H 4 hc 1 hccd 2 dihc
ccs 1.566000
ccd 1.343000
hc 1.074000
ccc 90.000
hccs 134.910
hccd 135.090
dihh 0.000
dihc 180.000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)
BASIS = CC-PVTZ
PURECART = 2222
MEM_TOTAL = 4000
MEM_STATIC = 100
EE_TRIPLETS = 3
EE_SINGLETS = 3
N_FROZEN_CORE = 0
SF_STATES = 2
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 0.7830000000 0.6715000000 -0.0000000000
2 C -0.7830000000 0.6715000000 0.0000000000
3 C -0.7830000000 -0.6715000000 0.0000000000
4 C 0.7830000000 -0.6715000000 -0.0000000000
5 H 1.5412388325 1.4321246597 -0.0000000000
6 H -1.5412388325 1.4321246597 0.0000000000
7 H -1.5412388325 -1.4321246597 0.0000000000
8 H 1.5412388325 -1.4321246597 -0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 98.88215601 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 cc-pVTZ
There are 64 shells and 200 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) 1.566000
C ( 3) 2.063009 1.343000
C ( 4) 1.343000 2.063009 1.566000
H ( 5) 1.074000 2.445534 3.134856 2.236104
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
H ( 7)
H ( 8) 3.082478
A cutoff of 1.0D-11 yielded 2048 shell pairs
There are 20278 function pairs
Smallest overlap matrix eigenvalue = 3.76E-05
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000145 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 10.376820 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 -32.3473765355 4.70E-02
2 -96.5468690892 1.97E-01
3 -98.9259392322 1.94E-01
4 -98.8704852287 1.94E-01
5 -98.7924773034 1.94E-01
6 -136.8896365817 4.16E-02
7 -145.6617268318 3.90E-02
8 -153.1245853138 8.85E-03
9 -153.6421363421 1.73E-03
10 -153.6662068476 2.25E-04
11 -153.6668970928 7.89E-05
12 -153.6669864601 1.09E-05
13 -153.6669913963 2.32E-06
14 -153.6669918807 7.37E-07
15 -153.6669919480 2.01E-07
16 -153.6669919593 2.92E-08
17 -153.6669919610 1.33E-08
18 -153.6669919621 4.69E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0179
SCF time: CPU 20.20 s wall 20.77 s
SCF energy in the final basis set = -153.66699196
Total energy in the final basis set = -153.66699196
================================================================================
| |
| 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 --
-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316
5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699
8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u
0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935
8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610
4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g
1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034
5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g
2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u
2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872
18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u
2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205
7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag
3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
30.661
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.691 -0.554 -0.532 -0.449 -0.379
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827
15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u
2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039
9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g
3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727
10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917
9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u
4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g
4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170
27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u
5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
15.262 20.287 30.665
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6669919621 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.764576, 84.616264, 20.473372]
Total <r^2> [a.u.]: 206.854213
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.6900445990 a.u.
Total energy: -154.3570365611 a.u.
Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.746554, 84.448512, 20.116544]
Total <r^2> [a.u.]: 206.311610
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 4.009e-01 5.920e-01 0.1302 n n Guess.
1 4 0 6.040e-02 9.173e-02 0.0130 n n
2 6 0 2.356e-02 3.627e-02 0.0089 n n
3 8 0 3.652e-03 5.781e-03 0.0084 n n
4 10 0 7.103e-04 1.160e-03 0.0084 n n
5 4 0 2.182e-04 3.266e-04 0.0084 n n Subspace collapsed.
6 6 0 5.813e-05 8.795e-05 0.0084 n n
7 8 0 1.658e-05 2.539e-05 0.0084 n n
8 10 0 5.529e-06 9.327e-06 0.0084 n n
9 4 0 2.714e-06 5.114e-06 0.0084 n n Subspace collapsed.
10 6 1 1.186e-06 2.275e-06 0.0084 y n
11 8 2 3.214e-07 6.085e-07 0.0084 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.0084 a.u. (converged)
State 1: excitation energy = 0.0683 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 4.134e-01 5.948e-01 0.0823 n n Guess.
1 4 0 8.228e-02 1.223e-01 -0.0430 n n
2 6 0 3.156e-02 5.129e-02 -0.0487 n n
3 8 0 6.718e-03 1.143e-02 -0.0493 n n
4 10 0 1.181e-03 2.016e-03 -0.0493 n n
5 4 0 5.111e-04 8.239e-04 -0.0493 n n Subspace collapsed.
6 6 0 2.232e-04 4.192e-04 -0.0493 n n
7 8 0 1.481e-04 2.915e-04 -0.0493 n n
8 10 0 4.118e-05 8.150e-05 -0.0493 n n
9 4 0 2.423e-05 4.830e-05 -0.0493 n n Subspace collapsed.
10 6 0 1.226e-05 2.448e-05 -0.0493 n n
11 8 1 8.185e-06 1.637e-05 -0.0493 y n
12 10 1 3.693e-06 7.386e-06 -0.0493 y n
13 4 1 1.203e-06 2.405e-06 -0.0493 y n Subspace collapsed.
14 6 1 9.627e-07 1.925e-06 -0.0493 y n
15 8 1 6.193e-07 1.239e-06 -0.0493 y n
16 10 2 2.335e-07 4.670e-07 -0.0493 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0493 a.u. (converged)
State 1: excitation energy = 0.1065 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.796e-01 6.314e-01 0.3401 n n Guess.
1 4 0 9.964e-02 1.427e-01 0.2339 n n
2 6 0 3.236e-02 4.660e-02 0.2259 n n
3 8 0 1.730e-02 2.565e-02 0.2242 n n
4 10 0 6.064e-03 8.765e-03 0.2239 n n
5 4 0 4.372e-03 6.553e-03 0.2239 n n Subspace collapsed.
6 6 0 1.952e-03 2.845e-03 0.2238 n n
7 8 0 1.743e-03 2.648e-03 0.2238 n n
8 10 0 8.780e-04 1.435e-03 0.2238 n n
9 4 0 4.005e-04 6.729e-04 0.2238 n n Subspace collapsed.
10 6 0 2.920e-04 4.941e-04 0.2238 n n
11 8 0 1.605e-04 2.756e-04 0.2238 n n
12 10 0 1.155e-04 2.025e-04 0.2238 n n
13 4 0 6.133e-05 1.064e-04 0.2238 n n Subspace collapsed.
14 6 0 5.550e-05 9.806e-05 0.2238 n n
15 8 0 2.944e-05 5.249e-05 0.2238 n n
16 10 0 2.314e-05 4.164e-05 0.2238 n n
17 4 0 1.162e-05 2.098e-05 0.2238 n n Subspace collapsed.
18 6 0 8.703e-06 1.578e-05 0.2238 n n
19 8 0 4.453e-06 8.157e-06 0.2238 n n
20 10 0 3.894e-06 7.170e-06 0.2238 n n
21 4 0 1.983e-06 3.659e-06 0.2238 n n Subspace collapsed.
22 6 0 1.748e-06 3.240e-06 0.2238 n n
23 8 1 8.845e-07 1.652e-06 0.2238 y n
24 10 1 7.327e-07 1.374e-06 0.2238 y n
25 4 2 3.757e-07 7.061e-07 0.2238 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.2238 a.u. (converged)
State 1: excitation energy = 0.2295 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.126e-01 4.511e-01 0.3084 n n Guess.
1 4 0 6.387e-02 9.142e-02 0.2058 n n
2 6 0 1.974e-02 3.094e-02 0.2020 n n
3 8 0 1.205e-02 2.124e-02 0.2011 n n
4 10 0 7.909e-03 1.542e-02 0.2011 n n
5 4 0 6.568e-03 1.293e-02 0.2010 n n Subspace collapsed.
6 6 0 6.255e-03 1.246e-02 0.2010 n n
7 8 0 7.495e-03 1.497e-02 0.2010 n n
8 10 0 5.739e-03 1.148e-02 0.2010 n n
9 4 0 3.278e-03 6.556e-03 0.2010 n n Subspace collapsed.
10 6 0 2.382e-03 4.763e-03 0.2010 n n
11 8 0 1.771e-03 3.542e-03 0.2010 n n
12 10 0 1.152e-03 2.305e-03 0.2010 n n
13 4 0 1.004e-03 2.009e-03 0.2010 n n Subspace collapsed.
14 6 0 1.164e-03 2.327e-03 0.2010 n n
15 8 0 1.018e-03 2.036e-03 0.2010 n n
16 10 1 9.567e-04 1.913e-03 0.2010 y n
17 4 1 6.074e-04 1.215e-03 0.2010 y n Subspace collapsed.
18 6 1 4.633e-04 9.265e-04 0.2010 y n
19 8 1 2.698e-04 5.397e-04 0.2010 y n
20 10 1 2.466e-04 4.931e-04 0.2010 y n
21 4 1 1.896e-04 3.792e-04 0.2010 y n Subspace collapsed.
22 6 1 2.584e-04 5.168e-04 0.2010 y n
23 8 1 2.061e-04 4.122e-04 0.2010 y n
24 10 1 1.890e-04 3.780e-04 0.2010 y n
25 4 1 1.238e-04 2.475e-04 0.2010 y n Subspace collapsed.
26 6 1 1.135e-04 2.269e-04 0.2010 y n
27 8 1 5.502e-05 1.100e-04 0.2010 y n
28 10 1 5.725e-05 1.145e-04 0.2010 y n
29 4 1 3.941e-05 7.881e-05 0.2010 y n Subspace collapsed.
30 6 1 6.343e-05 1.269e-04 0.2010 y n
31 8 1 4.902e-05 9.805e-05 0.2010 y n
32 10 1 4.281e-05 8.562e-05 0.2010 y n
33 4 1 2.838e-05 5.676e-05 0.2010 y n Subspace collapsed.
34 6 1 2.764e-05 5.528e-05 0.2010 y n
35 8 1 1.230e-05 2.459e-05 0.2010 y n
36 10 1 1.360e-05 2.720e-05 0.2010 y n
37 3 1 9.340e-06 1.868e-05 0.2010 y n Subspace collapsed.
38 4 1 1.522e-05 3.044e-05 0.2010 y n
39 5 1 1.143e-05 2.286e-05 0.2010 y n
40 6 1 1.011e-05 2.022e-05 0.2010 y n
41 7 1 5.846e-06 1.169e-05 0.2010 y n
42 8 1 2.508e-06 5.017e-06 0.2010 y n
43 9 1 1.727e-06 3.453e-06 0.2010 y n
44 10 1 1.255e-06 2.509e-06 0.2010 y n
45 3 1 1.164e-06 2.328e-06 0.2010 y n Subspace collapsed.
46 4 1 1.141e-06 2.281e-06 0.2010 y n
47 5 1 1.114e-06 2.229e-06 0.2010 y n
48 6 1 5.344e-07 1.069e-06 0.2010 y n
49 7 2 2.685e-07 5.370e-07 0.2010 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.2010 a.u. (converged)
State 1: excitation energy = 0.2827 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep Au ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.840e-01 6.169e-01 0.3165 n n Guess.
1 4 0 1.375e-01 2.294e-01 0.1712 n n
2 6 0 3.914e-02 6.294e-02 0.1618 n n
3 8 0 3.046e-02 5.621e-02 0.1602 n n
4 10 0 1.355e-02 2.622e-02 0.1599 n n
5 4 0 7.803e-03 1.532e-02 0.1599 n n Subspace collapsed.
6 6 0 3.468e-03 6.842e-03 0.1599 n n
7 8 0 2.658e-03 5.262e-03 0.1599 n n
8 10 0 1.403e-03 2.785e-03 0.1599 n n
9 4 0 4.271e-04 8.460e-04 0.1599 n n Subspace collapsed.
10 6 0 2.492e-04 4.939e-04 0.1599 n n
11 8 0 1.360e-04 2.702e-04 0.1599 n n
12 10 0 8.286e-05 1.651e-04 0.1599 n n
13 4 0 4.716e-05 9.405e-05 0.1599 n n Subspace collapsed.
14 6 0 3.042e-05 6.072e-05 0.1599 n n
15 8 0 1.298e-05 2.592e-05 0.1599 n n
16 10 0 1.032e-05 2.062e-05 0.1599 n n
17 4 1 4.164e-06 8.316e-06 0.1599 y n Subspace collapsed.
18 6 1 2.472e-06 4.937e-06 0.1599 y n
19 8 1 1.163e-06 2.325e-06 0.1599 y n
20 10 1 6.901e-07 1.379e-06 0.1599 y n
21 4 1 5.437e-07 1.087e-06 0.1599 y n Subspace collapsed.
22 6 2 3.252e-07 6.502e-07 0.1599 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1599 a.u. (converged)
State 1: excitation energy = 0.1872 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.677e-01 5.994e-01 0.3280 n n Guess.
1 4 0 1.622e-01 3.015e-01 0.2282 n n
2 6 0 3.925e-02 7.000e-02 0.2218 n n
3 8 0 2.018e-02 3.516e-02 0.2204 n n
4 10 0 8.023e-03 1.417e-02 0.2202 n n
5 4 0 5.630e-03 1.058e-02 0.2202 n n Subspace collapsed.
6 6 0 8.143e-03 1.614e-02 0.2201 n n
7 8 0 4.675e-03 9.291e-03 0.2201 n n
8 10 0 3.562e-03 7.080e-03 0.2201 n n
9 4 0 1.525e-03 3.016e-03 0.2201 n n Subspace collapsed.
10 6 0 2.118e-03 4.197e-03 0.2201 n n
11 8 0 8.813e-04 1.740e-03 0.2201 n n
12 10 0 7.768e-04 1.539e-03 0.2201 n n
13 4 0 4.300e-04 8.536e-04 0.2201 n n Subspace collapsed.
14 6 0 7.387e-04 1.471e-03 0.2201 n n
15 8 0 3.326e-04 6.629e-04 0.2201 n n
16 10 0 4.179e-04 8.331e-04 0.2201 n n
17 4 0 1.506e-04 3.000e-04 0.2201 n n Subspace collapsed.
18 6 0 2.238e-04 4.458e-04 0.2201 n n
19 8 0 8.936e-05 1.781e-04 0.2201 n n
20 10 0 1.030e-04 2.053e-04 0.2201 n n
21 4 0 5.550e-05 1.107e-04 0.2201 n n Subspace collapsed.
22 6 0 8.641e-05 1.724e-04 0.2201 n n
23 8 0 4.616e-05 9.214e-05 0.2201 n n
24 10 0 5.763e-05 1.150e-04 0.2201 n n
25 4 0 1.790e-05 3.573e-05 0.2201 n n Subspace collapsed.
26 6 0 2.799e-05 5.588e-05 0.2201 n n
27 8 0 1.162e-05 2.321e-05 0.2201 n n
28 10 0 1.406e-05 2.809e-05 0.2201 n n
29 4 1 6.599e-06 1.318e-05 0.2201 y n Subspace collapsed.
30 6 1 9.463e-06 1.890e-05 0.2201 y n
31 8 1 5.993e-06 1.197e-05 0.2201 y n
32 10 1 8.493e-06 1.697e-05 0.2201 y n
33 4 1 2.335e-06 4.665e-06 0.2201 y n Subspace collapsed.
34 6 1 3.622e-06 7.238e-06 0.2201 y n
35 8 1 1.165e-06 2.328e-06 0.2201 y n
36 10 1 2.463e-06 4.923e-06 0.2201 y n
37 4 1 6.501e-07 1.299e-06 0.2201 y n Subspace collapsed.
38 6 1 1.834e-06 3.665e-06 0.2201 y n
39 8 1 8.155e-07 1.630e-06 0.2201 y n
40 10 1 1.339e-06 2.677e-06 0.2201 y n
41 4 2 3.898e-07 7.791e-07 0.2201 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.2201 a.u. (converged)
State 1: excitation energy = 0.2261 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B2u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 4.070e-01 6.204e-01 0.3852 n n Guess.
1 4 0 8.809e-02 1.410e-01 0.2523 n n
2 6 0 3.787e-02 5.962e-02 0.2435 n n
3 8 0 1.152e-02 1.888e-02 0.2421 n n
4 10 0 2.942e-03 5.066e-03 0.2420 n n
5 4 0 1.300e-03 2.052e-03 0.2420 n n Subspace collapsed.
6 6 0 8.330e-04 1.406e-03 0.2420 n n
7 8 0 4.730e-04 8.643e-04 0.2420 n n
8 10 0 2.259e-04 4.124e-04 0.2420 n n
9 4 0 1.131e-04 2.151e-04 0.2420 n n Subspace collapsed.
10 6 0 6.886e-05 1.268e-04 0.2420 n n
11 8 0 3.174e-05 6.065e-05 0.2420 n n
12 10 0 2.616e-05 5.154e-05 0.2420 n n
13 4 0 8.971e-06 1.730e-05 0.2420 n n Subspace collapsed.
14 6 0 8.859e-06 1.755e-05 0.2420 n n
15 8 1 4.835e-06 9.625e-06 0.2420 y n
16 10 1 3.130e-06 6.235e-06 0.2420 y n
17 4 1 1.695e-06 3.383e-06 0.2420 y n Subspace collapsed.
18 6 1 1.390e-06 2.776e-06 0.2420 y n
19 8 1 5.852e-07 1.169e-06 0.2420 y n
20 10 1 5.365e-07 1.073e-06 0.2420 y n
21 4 2 1.971e-07 3.940e-07 0.2420 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.2420 a.u. (converged)
State 1: excitation energy = 0.3139 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B3u ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 4.052e-01 6.124e-01 0.3074 n n Guess.
1 4 0 8.172e-02 1.301e-01 0.1755 n n
2 6 0 3.127e-02 4.580e-02 0.1670 n n
3 8 0 7.557e-03 1.191e-02 0.1660 n n
4 10 0 2.085e-03 3.358e-03 0.1660 n n
5 4 0 8.990e-04 1.537e-03 0.1660 n n Subspace collapsed.
6 6 0 4.088e-04 6.586e-04 0.1660 n n
7 8 0 1.521e-04 2.464e-04 0.1660 n n
8 10 0 7.086e-05 1.323e-04 0.1660 n n
9 4 0 3.504e-05 6.705e-05 0.1660 n n Subspace collapsed.
10 6 0 1.939e-05 3.739e-05 0.1660 n n
11 8 0 9.595e-06 1.898e-05 0.1660 n n
12 10 0 5.126e-06 1.020e-05 0.1660 n n
13 4 1 1.458e-06 2.869e-06 0.1660 y n Subspace collapsed.
14 6 1 8.438e-07 1.674e-06 0.1660 y n
15 8 2 3.956e-07 7.875e-07 0.1660 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = 0.1660 a.u. (converged)
State 1: excitation energy = 0.2510 a.u. (converged)
------------------------------------------------------------
--------------------------------------------------------------------------------
Excited State Summary
--------------------------------------------------------------------------------
Performing a spin-flip ADC calculation
--------------------------------------------------------------------------------
Excited state 1 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Ag R^2 = 1.18304e-09
Total energy: -154.4063657318 a.u.
Excitation energy: -1.342315 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 = 0.9561, V2^2 = 0.0439
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (B2g) B 0.9364
1 (B2g) A 1 (B3g) B 0.1857
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 2 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1g R^2 = 2.06960e-07
Total energy: -154.3486069234 a.u.
Excitation energy: 0.229382 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 = 0.9544, V2^2 = 0.0456
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B 0.6758
1 (B3g) A 1 (B3g) B 0.6748
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 3 (Ag) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1g R^2 = 6.08491e-07
Total energy: -154.2887391211 a.u.
Excitation energy: 1.858468 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 = 0.9423, V2^2 = 0.0577
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B2g) B -0.6790
1 (B3g) A 1 (B3g) B 0.6761
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 4 (B1g) [converged]
----------------------------------------------------------------------------
Term symbol: 3 (-) Ag R^2 = 4.67017e-07
Total energy: -154.2504964564 a.u.
Excitation energy: 2.899104 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 = 0.9282, V2^2 = 0.0718
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (B3g) B 0.9188
1 (B2g) A 2 (B3g) B -0.1931
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 5 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B1u R^2 = 1.63772e-08
Total energy: -154.1971393347 a.u.
Excitation energy: 4.351025 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 -0.9145
1 (B3g) A 5 (B3u) B -0.1727
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 6 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2u R^2 = 7.67526e-08
Total energy: -154.1910761354 a.u.
Excitation energy: 4.516013 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 = 0.9433, V2^2 = 0.0567
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 1 (Au ) B 0.6943
1 (B1u) A 1 (B2g) B 0.6093
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 7 (Au) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B1u R^2 = 6.50171e-07
Total energy: -154.1697929750 a.u.
Excitation energy: 5.095157 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 = 0.9427, V2^2 = 0.0573
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B3u) B -0.7415
1 (B3g) A 5 (B3u) B 0.5164
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 8 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B2g R^2 = 7.02001e-13
Total energy: -154.1560023298 a.u.
Excitation energy: 5.470420 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 = 0.9419, V2^2 = 0.0581
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 5 (Ag ) B 0.9448
1 (B3g) A 9 (Ag ) B 0.1313
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 9 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) Au R^2 = 2.37890e-08
Total energy: -154.1369039291 a.u.
Excitation energy: 5.990114 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 = 0.9420, V2^2 = 0.0580
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 4 (B2u) B 0.9319
1 (B3g) A 5 (B2u) B -0.1948
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 10 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3g R^2 = 2.57249e-07
Total energy: -154.1332155189 a.u.
Excitation energy: 6.090480 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 = 0.9395, V2^2 = 0.0605
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
4 (Ag ) A 1 (B2g) B 0.7544
1 (B3g) A 3 (B1g) B 0.5391
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 11 (B1u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) Au R^2 = 7.79145e-07
Total energy: -154.1309048541 a.u.
Excitation energy: 6.153357 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 = 0.9384, V2^2 = 0.0616
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
3 (B2u) A 1 (B3g) B 0.8402
3 (B3u) A 1 (B2g) B 0.4201
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 12 (B2g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3g R^2 = 7.06068e-07
Total energy: -154.1275514288 a.u.
Excitation energy: 6.244608 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 = 0.9382, V2^2 = 0.0618
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 3 (B1g) B 0.7308
4 (Ag ) A 1 (B2g) B -0.5672
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 13 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 1 (-) B3u R^2 = 1.26910e-08
Total energy: -154.1150414561 a.u.
Excitation energy: 6.585022 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 = 0.9490, V2^2 = 0.0510
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B2g) A 1 (Au ) B 0.6958
1 (B1u) A 1 (B3g) B 0.6016
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 14 (B3u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2u R^2 = 7.87511e-07
Total energy: -154.1060564701 a.u.
Excitation energy: 6.829516 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 = 0.9097, V2^2 = 0.0903
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B1u) A 1 (B2g) B -0.7194
1 (B3g) A 1 (Au ) B 0.5972
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 15 (B3g) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B2g R^2 = 5.36963e-07
Total energy: -154.0743306234 a.u.
Excitation energy: 7.692820 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 = 0.9522, V2^2 = 0.0478
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B3g) A 6 (Ag ) B -0.9135
4 (Ag ) A 1 (B3g) B 0.2591
-------------------------------------------------------------
----------------------------------------------------------------------------
Excited state 16 (B2u) [converged]
----------------------------------------------------------------------------
Term symbol: 2 (-) B3u R^2 = 3.94025e-07
Total energy: -154.0430957802 a.u.
Excitation energy: 8.542763 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 = 0.8802, V2^2 = 0.1198
Important amplitudes:
occ i occ j vir a vir b v
-------------------------------------------------------------
1 (B1u) A 1 (B3g) B 0.7087
1 (B2g) A 1 (Au ) B -0.5791
-------------------------------------------------------------
----------------------------------------------------------------------------
--------------------------------------------------------------------------------
Time of ADC calculation: CPU 2769.97 s wall 68389.64 s
================================================================================
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.251 -11.250 -11.249 -11.249 -1.185 -0.947 -0.852 -0.718
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.705 -0.564 -0.563 -0.548 -0.461 -0.342 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.161 0.166 0.168 0.177 0.179 0.262 0.297 0.316
5 Ag 1 Au 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
0.364 0.381 0.413 0.439 0.444 0.476 0.483 0.493
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u
0.514 0.560 0.563 0.582 0.603 0.606 0.611 0.699
8 Ag 2 Au 7 B3u 9 Ag 6 B1g 8 B3u 7 B2u 3 B1u
0.705 0.713 0.782 0.819 0.873 0.879 0.897 0.935
8 B2u 7 B1g 4 B1u 9 B3u 9 B2u 3 B3g 3 B2g 8 B1g
1.043 1.061 1.074 1.099 1.123 1.164 1.166 1.178
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
1.200 1.219 1.256 1.303 1.308 1.347 1.382 1.405
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
1.448 1.504 1.504 1.506 1.520 1.522 1.529 1.610
4 Au 5 B2g 14 Ag 11 B1g 5 B3g 13 B3u 13 B2u 12 B1g
1.651 1.746 1.817 1.819 1.851 1.851 1.945 2.034
5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 14 B2u 6 B2g
2.079 2.119 2.232 2.368 2.402 2.589 2.620 2.622
16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 15 B1g 7 B1u
2.628 2.667 2.682 2.735 2.780 2.810 2.812 2.872
18 Ag 8 B1u 6 Au 16 B2u 19 Ag 17 B3u 9 B1u 17 B2u
2.915 2.946 3.010 3.021 3.025 3.026 3.200 3.205
7 B2g 7 B3g 18 B2u 18 B3u 20 Ag 16 B1g 19 B2u 21 Ag
3.213 3.241 3.259 3.278 3.283 3.294 3.325 3.357
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
3.381 3.395 3.441 3.457 3.471 3.471 3.494 3.496
7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 10 B2g 10 B3g
3.566 3.604 3.611 3.642 3.697 3.722 3.777 3.791
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 9 Au 11 B2g
3.795 3.814 3.835 3.875 3.885 3.902 3.906 3.922
24 Ag 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
3.939 4.010 4.066 4.094 4.138 4.142 4.178 4.224
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
4.229 4.276 4.282 4.288 4.295 4.324 4.332 4.490
12 B3g 11 Au 26 Ag 25 B2u 23 B1g 13 B3g 13 B2g 14 B2g
4.500 4.507 4.627 4.654 4.685 4.755 4.770 4.776
27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g
4.887 5.020 5.024 5.026 5.131 5.163 5.178 5.194
14 B3g 29 Ag 13 Au 15 B1u 27 B2u 28 B2u 28 B3u 30 Ag
5.237 5.253 5.318 5.380 5.399 5.426 5.454 5.537
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au 15 B3g 28 B1g
5.561 5.639 6.034 6.051 6.071 6.096 6.419 6.554
29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u 31 B3u 33 Ag
6.674 6.682 7.146 7.340 8.004 8.062 8.152 8.591
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
8.723 8.795 8.872 9.881 10.056 11.937 15.256 20.282
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
30.661
35 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.240 -11.239 -11.238 -11.238 -1.137 -0.889 -0.803 -0.693
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.691 -0.554 -0.532 -0.449 -0.379
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.061 0.130 0.164 0.173 0.182 0.184 0.273 0.298
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 1 Au
0.310 0.322 0.368 0.413 0.420 0.466 0.497 0.506
6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g
0.512 0.518 0.540 0.576 0.592 0.614 0.617 0.626
8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 8 B3u 6 B1g 7 B2u
0.634 0.718 0.724 0.741 0.824 0.840 0.881 0.907
2 Au 8 B2u 7 B1g 3 B1u 9 B3u 4 B1u 9 B2u 3 B3g
0.925 0.951 1.063 1.071 1.090 1.106 1.132 1.179
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au
1.186 1.199 1.217 1.253 1.262 1.312 1.329 1.352
10 B3u 4 B2g 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
1.385 1.420 1.473 1.512 1.515 1.528 1.530 1.536
10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u
1.544 1.625 1.682 1.752 1.824 1.830 1.857 1.893
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 14 B1g 6 B1u
1.961 2.077 2.086 2.162 2.254 2.372 2.411 2.601
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
2.629 2.639 2.648 2.697 2.719 2.752 2.793 2.827
15 B1g 18 Ag 7 B1u 8 B1u 6 Au 16 B2u 19 Ag 17 B3u
2.835 2.878 2.944 2.969 3.027 3.030 3.031 3.039
9 B1u 17 B2u 7 B2g 7 B3g 18 B2u 20 Ag 18 B3u 16 B1g
3.210 3.221 3.236 3.259 3.282 3.298 3.301 3.308
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
3.352 3.381 3.407 3.411 3.448 3.477 3.485 3.499
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
3.509 3.514 3.570 3.614 3.632 3.652 3.703 3.727
10 B2g 10 B3g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
3.782 3.799 3.811 3.818 3.860 3.881 3.896 3.917
9 Au 24 Ag 11 B2g 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g
3.923 3.936 3.945 4.012 4.077 4.111 4.140 4.144
11 B3g 10 Au 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u
4.180 4.228 4.241 4.282 4.290 4.298 4.298 4.332
14 B1u 25 B3u 12 B3g 26 Ag 11 Au 23 B1g 25 B2u 13 B3g
4.339 4.503 4.507 4.521 4.630 4.655 4.685 4.759
13 B2g 14 B2g 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
4.777 4.777 4.907 5.025 5.036 5.043 5.134 5.170
27 B3u 25 B1g 14 B3g 29 Ag 15 B1u 13 Au 27 B2u 28 B2u
5.178 5.199 5.253 5.257 5.320 5.382 5.409 5.438
28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 14 Au
5.462 5.545 5.565 5.641 6.037 6.061 6.074 6.099
15 B3g 28 B1g 29 B3u 32 Ag 30 B3u 15 Au 29 B1g 30 B2u
6.426 6.558 6.677 6.688 7.150 7.343 8.009 8.071
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
8.156 8.600 8.727 8.804 8.881 9.885 10.059 11.942
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
15.262 20.287 30.665
35 B3u 35 B2u 35 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.211034 0.532364
2 C -0.211034 0.532364
3 C -0.211034 0.532364
4 C -0.211034 0.532364
5 H 0.211034 -0.032364
6 H 0.211034 -0.032364
7 H 0.211034 -0.032364
8 H 0.211034 -0.032364
--------------------------------------------------------
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 -20.5634 XY -0.0000 YY -22.4269
XZ -0.0000 YZ -0.0000 ZZ -27.5374
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 -132.2124 XXXY -0.0000 XXYY -31.4421
XYYY -0.0000 YYYY -113.1052 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -31.9476 XYZZ 0.0000 YYZZ -28.5859
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.5788
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueDec2204:25:462020TueDec2204:25:462020\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\HF=-153.666992\\@
Total job time: 68411.92s(wall), 2791.35s(cpu)
Tue Dec 22 04:25:46 2020
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