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SF-CIS(D) first basis

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EnzoMonino 2021-03-10 10:56:58 +01:00
parent 04b4fd9a3b
commit 3d16d414cb
10 changed files with 1132 additions and 447 deletions
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28
SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.inp_25844.0
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@ -1,28 +0,0 @@
$comment
SF-ADC2-X
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = ADC(2)-X
BASIS = aug-cc-pVQZ
MEM_TOTAL = 4000
MEM_STATIC = 100
SF_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
RPA = FALSE
$end

377
SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log
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@ -1,7 +1,7 @@
Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/
qchem AVQZ/CBD_sf_adc2_x_avqz.inp_33686.0 /mnt/beegfs/tmpdir/qchem33686/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_33686.0 /mnt/beegfs/tmpdir/qchem33686/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 22 11:30:18 2021
Q-Chem begins on Fri Mar 5 08:16:37 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20403//
Scratch files written to /mnt/beegfs/tmpdir/qchem33686//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,3 +196,372 @@ $end
6 -153.6778421368 2.62E-06
7 -153.6778541480 9.36E-07
8 -153.6778589670 3.72E-07
9 -153.6778600439 8.86E-08
10 -153.6778601278 1.99E-08
11 -153.6778601363 5.88E-09 Convergence criterion met
---------------------------------------
<S^2> = 2.0193
SCF time: CPU 862.03 s wall 863.59 s
SCF energy in the final basis set = -153.67786014
Total energy in the final basis set = -153.67786014
================================================================================
| |
| 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 --
-11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -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 --
0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g
0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u
0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278
10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g
0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356
9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u
0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412
5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au
0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479
5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g
0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567
14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u
0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670
6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u
0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743
7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u
0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814
8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u
0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890
9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au
0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982
20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g
0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102
11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au
1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185
24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u
1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286
11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g
1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394
25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g
1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533
13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g
1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655
14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u
1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813
29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u
1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896
28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag
1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053
31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g
2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128
18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au
2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236
19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u
2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334
18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u
2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440
21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u
2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526
37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u
2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665
22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g
2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806
39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au
2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901
23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u
2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126
38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au
3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275
43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g
3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548
44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g
3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698
45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u
3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920
43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u
3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069
29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u
4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343
26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g
4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537
27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag
4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865
30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u
4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280
55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u
5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815
52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u
5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168
33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag
6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365
32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g
6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558
36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g
6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705
34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u
6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833
38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au
6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042
57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u
7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225
65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u
7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496
59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au
7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782
67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g
7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035
66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u
8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345
39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u
8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649
40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g
8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032
42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag
9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284
70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g
9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595
73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g
9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956
45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g
9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386
75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u
10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007
46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag
11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623
77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g
12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649
79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u
Beta MOs, Unrestricted
-- Occupied --
-11.243 -11.242 -11.241 -11.241 -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 --
0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085
5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag
0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120
5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g
0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u
0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283
8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u
0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355
4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u
0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397
10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u
0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470
4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g
0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534
13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag
0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663
16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u
0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741
7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag
0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799
16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag
0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855
21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag
0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970
17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g
0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080
10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u
1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176
9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au
1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271
24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u
1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355
11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag
1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519
28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u
1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640
27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u
1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795
30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag
1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885
30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g
1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037
31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u
2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117
34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g
2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213
33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g
2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319
17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u
2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442
35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u
2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509
20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g
2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626
18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g
2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754
41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u
2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895
23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au
2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102
41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag
3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233
46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g
3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531
24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag
3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677
25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g
3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884
46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g
3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052
28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag
4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272
45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g
4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508
29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au
4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712
30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g
4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097
52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u
5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707
51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag
5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061
57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g
6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337
32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u
6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517
60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u
6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678
61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g
6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828
59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag
6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995
36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag
7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186
61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u
7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458
63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g
7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687
61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u
7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977
37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g
7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268
66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u
8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594
64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag
8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902
69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au
8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250
67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u
9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542
71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u
9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842
70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g
9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279
74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u
10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820
73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag
10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714
74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u
11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325
78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u
26.430 26.656
79 B1g 80 B3u
--------------------------------------------------------------------------------
HF Summary
--------------------------------------------------------------------------------
Energy: -153.6778601363 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.840382, 84.992596, 20.747863]
Total <r^2> [a.u.]: 207.580841
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
MP(2) Summary
--------------------------------------------------------------------------------
MP energy contribution: -0.7691395495 a.u.
Total energy: -154.4469996858 a.u.
Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000]
Total dipole [Debye]: 0.000000
<r^2> [a.u.]: [ 101.739333, 84.720857, 20.320490]
Total <r^2> [a.u.]: 206.780680
--------------------------------------------------------------------------------
Starting Davidson for excited states of irrep Ag ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.970e-01 5.628e-01 0.1930 n n Guess.
1 4 0 3.082e-01 5.634e-01 0.0222 n n
2 6 0 1.871e-01 3.637e-01 -0.0109 n n
3 8 0 7.001e-02 1.351e-01 -0.0167 n n
4 10 0 2.293e-02 4.434e-02 -0.0173 n n
5 4 0 8.058e-03 1.544e-02 -0.0173 n n Subspace collapsed.
6 6 0 3.302e-03 6.190e-03 -0.0173 n n
7 8 0 1.470e-03 2.839e-03 -0.0173 n n
8 10 0 5.999e-04 1.173e-03 -0.0173 n n
9 4 0 2.661e-04 5.236e-04 -0.0173 n n Subspace collapsed.
10 6 0 1.673e-04 3.295e-04 -0.0173 n n
11 8 0 6.154e-05 1.216e-04 -0.0173 n n
12 10 0 2.931e-05 5.805e-05 -0.0173 n n
13 4 0 1.099e-05 2.181e-05 -0.0173 n n Subspace collapsed.
14 6 0 5.867e-06 1.164e-05 -0.0173 n n
15 8 1 2.721e-06 5.422e-06 -0.0173 y n
16 10 1 1.546e-06 3.080e-06 -0.0173 y n
17 4 1 7.421e-07 1.481e-06 -0.0173 y n Subspace collapsed.
18 6 2 4.066e-07 8.111e-07 -0.0173 y y Converged.
--------------------------------------------------------------------------------
Davidson Summary:
------------------------------------------------------------
State 0: excitation energy = -0.0173 a.u. (converged)
State 1: excitation energy = 0.0373 a.u. (converged)
------------------------------------------------------------
Starting Davidson for excited states of irrep B1g ...
--------------------------------------------------------------------------------
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
--------------------------------------------------------------------------------
2 0 3.647e-01 6.260e-01 0.1002 n n Guess.
1 4 0 1.143e-01 1.842e-01 -0.0565 n n
2 6 0 4.550e-02 6.642e-02 -0.0714 n n
3 8 0 5.581e-02 1.084e-01 -0.0739 n n
4 10 0 1.164e-01 2.327e-01 -0.0742 n n
5 4 0 5.560e-02 1.111e-01 -0.0743 n n Subspace collapsed.
6 6 0 3.758e-02 7.513e-02 -0.0743 n n

2
SF-ADC/sf-adc2-x/q_chem
View File

@ -1,7 +1,7 @@
#!/bin/bash
#SBATCH --job-name=SF-ADC2-X
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com

5
SF-CIS-D/6-31+G_d/CBD_sf_cis_d_6_31G_d.inp
View File

@ -21,8 +21,11 @@ BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
EE_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$end

647
SF-CIS-D/6-31+G_d/CBD_sf_cis_d_6_31G_d.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp_15263.0 /mnt/beegfs/tmpdir/qchem15263/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp_15263.0 /mnt/beegfs/tmpdir/qchem15263/
Running Job 1 of 1 CBD_sf_cis_d_6_31G_d.inp
qchem CBD_sf_cis_d_6_31G_d.inp_3967.0 /mnt/beegfs/tmpdir/qchem3967/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_cis_d_6_31G_d.inp_3967.0 /mnt/beegfs/tmpdir/qchem3967/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,18 +73,19 @@ qchem 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp_15263.0 /mnt/beegfs/tmpdir/qchem15263/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Mon Feb 1 07:36:22 2021
Q-Chem begins on Wed Mar 10 10:54:52 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15263//
Scratch files written to /mnt/beegfs/tmpdir/qchem3967//
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.
@ -114,10 +115,13 @@ BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
EE_STATES = [2,2,0,0,0,0,0,0]
SPIN_FLIP = TRUE
CIS_N_ROOTS = 8
UNRESTRICTED = TRUE
RPA = FALSE
MEM_TOTAL = 10000
MEM_STATIC = 5000
AO2MO_DISK = 4000
$end
--------------------------------------------------------------
----------------------------------------------------------------
@ -144,14 +148,10 @@ $end
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
Total QAlloc Memory Limit 10000 MB
Mega-Array Size 4888 MB
MEM_STATIC part 5000 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
@ -192,367 +192,262 @@ $end
Cycle Energy DIIS error
---------------------------------------
1 -155.0598004125 4.24e-02
2 -153.5721137866 2.95e-03
3 -153.6143304812 7.64e-04
4 -153.6178219347 1.27e-04
5 -153.6179419896 6.30e-05
6 -153.6179732664 2.95e-05
7 -153.6179831397 9.71e-06
8 -153.6179843431 1.88e-06
9 -153.6179843879 4.04e-07
2 -153.5721137868 2.95e-03
3 -153.6143304814 7.64e-04
4 -153.6178219351 1.27e-04
5 -153.6179419895 6.30e-05
6 -153.6179732663 2.95e-05
7 -153.6179831399 9.71e-06
8 -153.6179843429 1.88e-06
9 -153.6179843880 4.04e-07
10 -153.6179843899 1.05e-07
11 -153.6179843903 2.38e-08
12 -153.6179843900 3.09e-09
13 -153.6179843903 5.70e-10 Convergence criterion met
11 -153.6179843900 2.38e-08
12 -153.6179843901 3.09e-09
13 -153.6179843902 5.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.90s wall 1.00s
SCF time: CPU 1.05s wall 1.00s
<S^2> = 2.015991460
SCF energy in the final basis set = -153.6179843903
Total energy in the final basis set = -153.6179843903
SCF energy in the final basis set = -153.6179843902
Total energy in the final basis set = -153.6179843902
Spin-flip UCIS calculation will be performed
Using Frozen Core approximation: 4 lowest orbitals not used
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.013428 0.003212
2 0 8 0.005819 0.001546
3 0 8 0.010556 0.004007
4 0 8 0.002668 0.001040
5 0 8 0.000705 0.000249
6 1 7 0.000280 0.000163
7 2 6 0.000107 0.000083
8 5 3 0.000029 0.000023
9 7 1 0.000009 0.000005
10 8 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.3459
Total energy for state 1: -153.66744457 au
<S**2> : 0.0812
S( 5) --> V( 3) amplitude = -0.2191 alpha
S( 5) --> V( 13) amplitude = 0.1821 alpha
S( 6) --> S( 1) amplitude = 0.8847 alpha
S( 6) --> V( 11) amplitude = -0.3147 alpha
Excited state 2: excitation energy (eV) = 0.1686
Total energy for state 2: -153.61178778 au
<S**2> : 2.0446
S( 5) --> S( 1) amplitude = -0.6464 alpha
S( 5) --> V( 11) amplitude = 0.2537 alpha
S( 6) --> V( 3) amplitude = 0.5973 alpha
S( 6) --> V( 13) amplitude = -0.3853 alpha
Excited state 3: excitation energy (eV) = 2.5077
Total energy for state 3: -153.52582652 au
<S**2> : 0.0449
S( 5) --> S( 1) amplitude = -0.6730 alpha
S( 5) --> V( 11) amplitude = 0.2168 alpha
S( 6) --> V( 3) amplitude = -0.6496 alpha
S( 6) --> V( 13) amplitude = 0.2724 alpha
Excited state 4: excitation energy (eV) = 4.0326
Total energy for state 4: -153.46978890 au
<S**2> : 0.0915
S( 5) --> V( 3) amplitude = -0.8012 alpha
S( 5) --> V( 13) amplitude = 0.4640 alpha
S( 6) --> S( 1) amplitude = -0.3381 alpha
Excited state 5: excitation energy (eV) = 4.4527
Total energy for state 5: -153.45434906 au
<S**2> : 1.0238
S( 6) --> V( 2) amplitude = 0.9396 alpha
S( 6) --> V( 10) amplitude = -0.2804 alpha
Excited state 6: excitation energy (eV) = 4.4567
Total energy for state 6: -153.45420351 au
<S**2> : 1.0272
D( 13) --> S( 1) amplitude = 0.2063
S( 6) --> S( 2) amplitude = 0.8722 alpha
S( 6) --> V( 7) amplitude = -0.2030 alpha
S( 6) --> V( 14) amplitude = -0.1638 alpha
S( 6) --> V( 17) amplitude = 0.3221 alpha
Excited state 7: excitation energy (eV) = 4.6776
Total energy for state 7: -153.44608540 au
<S**2> : 1.0249
S( 6) --> V( 1) amplitude = 0.9626 alpha
S( 6) --> V( 15) amplitude = -0.1813 alpha
Excited state 8: excitation energy (eV) = 5.1450
Total energy for state 8: -153.42891078 au
<S**2> : 1.0193
S( 6) --> V( 5) amplitude = 0.9731 alpha
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 3.90s
System time 0.00s
Wall time 4.19s
Algorithm is semi-direct
Memory given = 703 MB Disk given = 4000 MB
MP2 correlation energy = -0.4836572452 au
Total ground state energy = -154.1016416353 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -1.8272 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.02 0.01 0.02 0.00 0.00 0.01 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
0.0000 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272 -1.8272
0.0000 2.4580 2.0695 4.6725 5.1486 5.6467 6.3845 5.8631
by state number 2 -1.8272
by state number 3 -1.8272
by state number 4 -1.8272
by state number 5 -1.8272
by state number 6 -1.8272
by state number 7 -1.8272
by state number 8 -1.8272
CIS(D) excitation energy for state 2 = 2.4237 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.01 0.00 0.35 0.01 0.04 0.04 0.04 0.11
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.8884 0.0000 2.0238 2.4237 2.4237 2.4237 2.4237 2.4236
2.4237 0.0000 2.4238 4.6140 5.1224 5.6451 6.3210 5.8168
by state number 1 2.4237
by state number 3 2.4238
by state number 4 2.4237
by state number 5 2.4237
by state number 6 2.4237
by state number 7 2.4237
by state number 8 2.4236
CIS(D) excitation energy for state 3 = 1.9478 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.02 0.50 0.00 0.11 0.02 0.55 0.01 0.56
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.9905 1.9477 0.0000 1.9478 1.9478 1.9473 1.9478 1.9478
1.9478 2.3686 0.0000 4.5175 5.0793 5.6430 6.2144 5.7409
by state number 1 1.9478
by state number 2 1.9477
by state number 4 1.9478
by state number 5 1.9478
by state number 6 1.9473
by state number 7 1.9478
by state number 8 1.9478
CIS(D) excitation energy for state 4 = 4.4503 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.02 0.51 0.04 0.00 0.34 0.00 0.01 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.0626 2.3309 1.8940 0.0000 4.4503 4.4503 4.4503 4.4503
4.4503 4.4503 4.4502 0.0000 5.0492 5.6406 6.1388 5.6885
by state number 1 4.4503
by state number 2 4.4503
by state number 3 4.4502
by state number 5 4.4503
by state number 6 4.4503
by state number 7 4.4503
by state number 8 4.4503
CIS(D) excitation energy for state 5 = 5.0406 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.01 0.07 0.05 0.00 0.17 0.09 0.04
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.0833 2.3204 1.8785 4.4311 0.0000 5.0406 5.0406 5.0406
5.0406 5.0406 5.0406 5.0406 0.0000 5.6401 6.1171 5.6737
by state number 1 5.0406
by state number 2 5.0406
by state number 3 5.0406
by state number 4 5.0406
by state number 6 5.0406
by state number 7 5.0406
by state number 8 5.0406
CIS(D) excitation energy for state 6 = 5.6401 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.07 0.21 0.00 0.25 0.00 0.08 8.71
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.0835 2.3203 1.8778 4.4309 5.0405 0.0000 5.6401 5.6429
5.6401 5.6401 5.6406 5.6401 5.6401 0.0000 6.1168 5.6707
by state number 1 5.6401
by state number 2 5.6401
by state number 3 5.6406
by state number 4 5.6401
by state number 5 5.6401
by state number 7 5.6401
by state number 8 5.6429
CIS(D) excitation energy for state 7 = 6.1052 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.02 0.04 0.01 0.03 0.22 0.09 0.00 0.34
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.0946 2.3147 1.8701 4.4207 5.0360 5.6398 0.0000 5.6656
6.1052 6.1052 6.1052 6.1052 6.1052 6.1052 0.0000 6.1052
by state number 1 6.1052
by state number 2 6.1052
by state number 3 6.1052
by state number 4 6.1052
by state number 5 6.1052
by state number 6 6.1052
by state number 8 6.1052
CIS(D) excitation energy for state 8 = 5.6487 eV
Imaginary Eigenvalue
SQRT of -3.427267074584961E-007 set to be zero
Imaginary Eigenvalue
SQRT of -3.427267074584961E-007 set to be zero
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.01 0.17 0.02 0.00 1.25 NaN 0.16 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-2.1183 2.3027 1.8523 4.3988 5.0261 5.6440 5.6487 0.0000
5.6487 5.6488 5.6488 5.6487 5.6487 5.6440 6.0802 0.0000
by state number 1 5.6487
by state number 2 5.6488
by state number 3 5.6488
by state number 4 5.6487
by state number 5 5.6487
by state number 6 5.6440
by state number 7 5.6487
---------------------------------------------------
------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.3-trunk
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.5-trunk
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
Ilya Kaliman.
* libcc-2.5-trunk
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
Allocating and initializing 4808MB of RAM...
Calculation will run on 1 core.
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
Occupation and symmetry of molecular orbitals
Point group: D2h (8 irreducible representations).
Ag B1g B2g B3g Au B1u B2u B3u All
------------------------------------------------------------------------
All molecular orbitals:
- Alpha 15 15 5 5 5 5 15 15 80
- Beta 15 15 5 5 5 5 15 15 80
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 0 0 0 0 0 0 0 0 0
- Active occupied 4 2 1 1 0 1 3 3 15
- Active virtual 11 13 4 4 5 4 12 12 65
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 0 0 0 0 0 0 0 0 0
- Active occupied 4 2 0 0 0 1 3 3 13
- Active virtual 11 13 5 5 5 4 12 12 67
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 2.75 s wall 4.56 s
MP2 amplitudes: CPU 0.55 s wall 1.24 s
Solving for CISD Ag transitions.
CISD amplitudes will be solved using Davidson.
Roots MaxVec MaxIter Precond Conv Thresh
3 120 60 1 1.00e-05 1.00e-05
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
Vec Conv RNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
3 0 6.45e-01 0.0000 6.7970 9.3147
1 6 0 6.38e-02 -12.1002 5.4476 8.9806
2 9 0 2.59e-02 -12.1802 4.6682 7.5378
3 12 0 1.43e-02 -12.3625 4.5931 6.9324
4 15 0 9.83e-03 -12.4042 4.4293 6.6304
5 18 0 1.04e-02 -12.4051 4.3868 6.5760
6 21 0 8.43e-03 -12.4095 4.3650 6.3115
7 24 0 3.38e-03 -12.4129 4.3392 6.2912
8 27 0 4.51e-03 -12.4133 4.3380 6.1877
9 30 0 1.29e-03 -12.4134 4.3253 6.1666
10 33 0 1.43e-03 -12.4137 4.3235 6.1140
11 36 1 5.33e-04 -12.4137* 4.3176 6.0971
12 38 1 6.70e-04 -12.4137* 4.3145 6.0843
13 40 1 4.54e-04 -12.4137* 4.3127 6.0732
14 42 1 6.25e-04 -12.4137* 4.3096 6.0713
15 44 1 3.07e-04 -12.4137* 4.3089 6.0618
16 46 1 1.99e-04 -12.4137* 4.3071 6.0609
17 48 1 1.77e-04 -12.4137* 4.3068 6.0558
18 50 1 7.59e-05 -12.4137* 4.3060 6.0543
19 52 1 1.19e-04 -12.4137* 4.3056 6.0525
20 54 1 4.56e-05 -12.4137* 4.3055 6.0510
21 56 1 7.68e-05 -12.4137* 4.3052 6.0505
22 58 1 3.28e-05 -12.4137* 4.3051 6.0490
23 60 2 2.52e-05 -12.4137* 4.3051* 6.0488
24 62 2 2.19e-05 -12.4137* 4.3051* 6.0481
25 64 2 1.50e-05 -12.4137* 4.3050* 6.0480
26 66 2 1.39e-05 -12.4137* 4.3050* 6.0477
27 67 2 9.56e-06 -12.4137* 4.3050* 6.0477
28 69 2 1.15e-05 -12.4137* 4.3049* 6.0475
29 70 2 5.05e-06 -12.4137* 4.3049* 6.0474
30 71 2 8.20e-06 -12.4137* 4.3049* 6.0473
31 72 3 3.24e-06 -12.4137* 4.3049* 6.0472*
32 3 0 0.00e+00
Grand Totals 0.1148E+02 0.1320E-03 0.1657E+02
------------------------------------------------------------------------------
CISD transition 1/Ag
Total energy = -154.07418090 a.u. Excitation energy = -12.4137 eV.
R0^2 = 0.8651 R1^2 = 0.0017 R2^2 = 0.1332 Res^2 = 2.18e-06
CISD transition 2/Ag
Total energy = -153.45978155 a.u. Excitation energy = 4.3049 eV.
R0^2 = 0.0001 R1^2 = 0.9147 R2^2 = 0.0852 Res^2 = 2.62e-06
Amplitude Transitions between orbitals
0.9489 1 (B3g) A -> 2 (B3g) A
0.0703 1 (B3g) A -> 3 (B3g) A
-0.0476 1 (B1u) B -> 2 (B1u) B
0.0265 1 (B2g) A -> 2 (B2g) A
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
13 Occ Beta 1 (B1u) -0.3781
23 Vir Alpha 2 (B2g) 0.1568
25 Vir Alpha 2 (B3g) 0.1676
46 Vir Alpha 3 (B3g) 0.9247
20 Vir Beta 2 (B1u) 0.1388
CISD transition 3/Ag
Total energy = -153.39575290 a.u. Excitation energy = 6.0472 eV.
R0^2 = 0.0000 R1^2 = 0.8849 R2^2 = 0.1151 Res^2 = 4.92e-06
Amplitude Transitions between orbitals
0.9293 1 (B2g) A -> 2 (B2g) A
0.1002 1 (B1u) B -> 2 (B1u) B
0.0653 1 (B2g) A -> 3 (B2g) A
0.0344 3 (B2u) B -> 4 (B2u) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
13 Occ Beta 1 (B1u) -0.3781
12 Occ Beta 3 (B2u) -0.4550
23 Vir Alpha 2 (B2g) 0.1568
44 Vir Alpha 3 (B2g) 0.8920
20 Vir Beta 2 (B1u) 0.1388
16 Vir Beta 4 (B2u) 0.0859
Solving for CISD B1g transitions.
CISD amplitudes will be solved using Davidson.
Roots MaxVec MaxIter Precond Conv Thresh
2 120 60 1 1.00e-05 1.00e-05
------------------------------------------------------------------------------
Vec Conv RNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
2 0 1.42e-01 6.4767 9.4355
1 4 0 3.34e-02 4.7779 7.5965
2 6 0 2.49e-02 4.3966 6.8825
3 8 0 1.67e-02 4.2166 6.8069
4 10 0 1.25e-02 4.1919 6.6719
5 12 0 1.33e-02 4.1437 6.6706
6 14 0 9.38e-03 4.1269 6.6104
7 16 0 1.70e-02 4.1205 6.4936
8 18 0 6.30e-03 4.1085 6.3722
9 20 0 1.30e-02 4.1063 6.2916
10 22 0 5.57e-03 4.0940 6.1993
11 24 0 8.99e-03 4.0937 6.0955
12 26 0 5.84e-03 4.0844 6.0384
13 28 0 1.64e-02 4.0840 5.9308
14 30 0 6.98e-03 4.0800 5.8361
15 32 0 1.43e-02 4.0785 5.7705
16 34 0 7.34e-03 4.0774 5.6050
17 36 0 1.02e-02 4.0766 5.5840
18 38 0 7.10e-03 4.0760 5.4220
19 40 0 9.70e-03 4.0758 5.4149
20 42 0 1.02e-02 4.0750 5.2259
21 44 0 6.62e-03 4.0748 5.2116
22 46 0 6.88e-03 4.0742 5.0665
23 48 0 1.83e-03 4.0739 5.0270
24 50 0 3.21e-03 4.0738 4.9887
25 52 0 9.33e-04 4.0735 4.9513
26 54 0 1.26e-03 4.0735 4.9488
27 56 0 5.74e-04 4.0734 4.9319
28 58 1 2.40e-04 4.0733* 4.9304
29 59 1 3.06e-04 4.0733* 4.9267
30 60 1 1.20e-04 4.0733* 4.9254
31 61 1 1.54e-04 4.0733* 4.9238
32 62 1 5.37e-05 4.0733* 4.9229
33 63 1 9.82e-05 4.0733* 4.9222
34 64 1 2.39e-05 4.0733* 4.9213
35 65 1 4.15e-05 4.0733* 4.9212
36 66 1 1.66e-05 4.0733* 4.9207
37 67 1 9.98e-06 4.0733* 4.9207
38 68 1 9.34e-06 4.0733* 4.9205
39 69 2 2.58e-06 4.0733* 4.9204*
40 2 0 0.00e+00
------------------------------------------------------------------------------
CISD transition 1/B1g
Total energy = -153.46829324 a.u. Excitation energy = 4.0733 eV.
R0^2 = 0.0000 R1^2 = 0.9203 R2^2 = 0.0797 Res^2 = 7.83e-07
Amplitude Transitions between orbitals
0.9551 1 (B3g) A -> 2 (B2g) A
0.0702 1 (B3g) A -> 3 (B2g) A
0.0270 1 (B1u) A -> 1 (Au) A
-0.0248 1 (B2g) A -> 2 (B3g) A
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
11 Occ Alpha 1 (B1u) -0.5651
23 Vir Alpha 2 (B2g) 0.1568
44 Vir Alpha 3 (B2g) 0.8920
25 Vir Alpha 2 (B3g) 0.1676
21 Vir Alpha 1 (Au) 0.1368
CISD transition 2/B1g
Total energy = -153.43716158 a.u. Excitation energy = 4.9204 eV.
R0^2 = 0.0000 R1^2 = 0.5883 R2^2 = 0.4117 Res^2 = 4.38e-06
Amplitude Transitions between orbitals
-0.4614 1 (B1u) B -> 2 (Au) B
-0.4331 1 (B1u) A -> 1 (Au) A
0.3071 1 (B1u) A -> 2 (Au) A
0.2618 1 (B1u) B -> 1 (Au) B
-0.3230 1 (B1u) B 1 (B2g) A -> 1 (Au) A 1 (B2g) B
-0.3230 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 1 (Au) A
0.3230 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 1 (Au) A
0.3230 1 (B2g) A 1 (B1u) B -> 1 (Au) A 1 (B2g) B
-0.2733 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 1 (Au) A
0.2733 1 (B3g) A 1 (B1u) B -> 1 (Au) A 1 (B3g) B
0.2733 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 1 (Au) A
-0.2733 1 (B1u) B 1 (B3g) A -> 1 (Au) A 1 (B3g) B
0.2308 1 (B1u) B 1 (B2g) A -> 2 (Au) A 1 (B2g) B
0.2308 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A
-0.2308 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 2 (Au) A
-0.2308 1 (B2g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B
0.2141 1 (B1u) B 1 (B3g) A -> 2 (B3g) B 1 (Au) A
0.2141 1 (B3g) A 1 (B1u) B -> 1 (Au) A 2 (B3g) B
-0.2141 1 (B1u) B 1 (B3g) A -> 1 (Au) A 2 (B3g) B
-0.2141 1 (B3g) A 1 (B1u) B -> 2 (B3g) B 1 (Au) A
-0.1949 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B3g) B
-0.1949 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 2 (Au) A
0.1949 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 2 (Au) A
0.1949 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B3g) B
0.1483 1 (B3g) A 1 (B1u) B -> 2 (B3g) B 2 (Au) A
0.1483 1 (B1u) B 1 (B3g) A -> 2 (Au) A 2 (B3g) B
-0.1483 1 (B3g) A 1 (B1u) B -> 2 (Au) A 2 (B3g) B
-0.1483 1 (B1u) B 1 (B3g) A -> 2 (B3g) B 2 (Au) A
-0.1462 1 (B1u) B 1 (B2g) A -> 2 (B2g) B 1 (Au) A
-0.1462 1 (B2g) A 1 (B1u) B -> 1 (Au) A 2 (B2g) B
0.1462 1 (B2g) A 1 (B1u) B -> 2 (B2g) B 1 (Au) A
0.1462 1 (B1u) B 1 (B2g) A -> 1 (Au) A 2 (B2g) B
0.1010 1 (B2g) A 1 (B1u) B -> 2 (Au) A 2 (B2g) B
0.1010 1 (B1u) B 1 (B2g) A -> 2 (B2g) B 2 (Au) A
-0.1010 1 (B2g) A 1 (B1u) B -> 2 (B2g) B 2 (Au) A
-0.1010 1 (B1u) B 1 (B2g) A -> 2 (Au) A 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
11 Occ Alpha 1 (B1u) -0.5651
13 Occ Beta 1 (B1u) -0.3781
21 Vir Alpha 1 (Au) 0.1368
29 Vir Alpha 2 (Au) 0.2427
14 Vir Beta 1 (B2g) 0.0468
26 Vir Beta 2 (B2g) 0.1873
18 Vir Beta 1 (B3g) 0.0946
28 Vir Beta 2 (B3g) 0.2254
24 Vir Beta 1 (Au) 0.1730
34 Vir Beta 2 (Au) 0.3760
CISD calculation: CPU 752.32 s wall 802.00 s
Total ccman2 time: CPU 756.19 s wall 808.41 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
@ -630,30 +525,30 @@ $end
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -0.0000
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.8207 XY 0.0000 YY -22.8336
XZ -0.0000 YZ 0.0000 ZZ -28.2679
XX -20.8207 XY -0.0000 YY -22.8336
XZ -0.0000 YZ -0.0000 ZZ -28.2679
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
ZZZ -0.0000
XXX -0.0000 XXY 0.0000 XYY -0.0000
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
YYZ 0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -134.3734 XXXY 0.0000 XXYY -32.7026
XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000
XYYY -0.0000 YYYY -117.5540 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonFeb107:49:532021MonFeb107:49:532021\0\\#,ProcedureUnspecified,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\lcpq-curie.ups-tlse.fr\SP\MP2\6-31+G*\44(3)\emonino\WedMar1010:55:142021WedMar1010:55:142021\0\\#,MP2,6-31+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\MP2=0\\@
Total job time: 810.93s(wall), 758.50s(cpu)
Mon Feb 1 07:49:53 2021
Total job time: 22.17s(wall), 16.55s(cpu)
Wed Mar 10 10:55:14 2021
*************************************************************
* *

4
SF-CIS-D/q_chem
View File

@ -1,11 +1,11 @@
#!/bin/bash
#SBATCH --job-name=SF-CIS(D)
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_cis_d_6_31G_d.inp 6-31+G_d/CBD_sf_cis_d_6_31G_d.log
qchem AVQZ/CBD_sf_cis_d_avqz.inp AVQZ/CBD_sf_cis_d_avqz.log

3
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp
View File

@ -27,5 +27,6 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
AO2MO_DISK = 1000
MEM_STATIC = 5000
AO2MO_DISK = 3000
$end

50
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 CBD_sf_td_B2PLYP_avqz.inp
qchem CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/
qchem CBD_sf_td_B2PLYP_avqz.inp_9090.0 /mnt/beegfs/tmpdir/qchem9090/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avqz.inp_9090.0 /mnt/beegfs/tmpdir/qchem9090/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem CBD_sf_td_B2PLYP_avqz.inp_41787.0 /mnt/beegfs/tmpdir/qchem41787/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 2 16:39:04 2021
Q-Chem begins on Wed Mar 3 18:45:44 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem41787//
Scratch files written to /mnt/beegfs/tmpdir/qchem9090//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -120,6 +120,8 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
MEM_STATIC = 5000
AO2MO_DISK = 3000
$end
--------------------------------------------------------------
----------------------------------------------------------------
@ -143,8 +145,8 @@ $end
There are 136 shells and 504 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 214 MB
MEM_STATIC part 192 MB
Mega-Array Size 4888 MB
MEM_STATIC part 5000 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
@ -193,20 +195,20 @@ $end
---------------------------------------
1 -155.4330274771 6.80e-03
2 -154.3138118814 5.25e-04
3 -154.3344075462 3.76e-04
4 -154.3526621564 5.52e-05
5 -154.3531118814 6.84e-06
6 -154.3531228187 2.58e-06
7 -154.3531253175 7.01e-07
8 -154.3531255180 1.35e-07
9 -154.3531255244 2.76e-08
3 -154.3344075460 3.76e-04
4 -154.3526621553 5.52e-05
5 -154.3531118818 6.84e-06
6 -154.3531228181 2.58e-06
7 -154.3531253172 7.01e-07
8 -154.3531255171 1.35e-07
9 -154.3531255225 2.76e-08
10 -154.3531255239 5.02e-09
11 -154.3531255242 7.32e-10 Convergence criterion met
11 -154.3531255234 7.36e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1056.60s wall 1057.00s
SCF time: CPU 1065.41s wall 1066.00s
<S^2> = 2.009866462
SCF energy in the final basis set = -154.3531255242
Total energy in the final basis set = -154.3531255242
SCF energy in the final basis set = -154.3531255234
Total energy in the final basis set = -154.3531255234
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
@ -239,20 +241,20 @@ $end
<S**2> : 2.0201
S( 1) --> S( 1) amplitude = 0.6727 alpha
S( 2) --> V( 1) amplitude = 0.6916 alpha
S( 2) --> V( 11) amplitude = -0.2114 alpha
S( 2) --> V( 11) amplitude = 0.2114 alpha
Excited state 3: excitation energy (eV) = 1.8694
Total energy for state 3: -154.28442456 au
Total energy for state 3: -154.28442455 au
<S**2> : 0.0285
S( 1) --> S( 1) amplitude = 0.7222 alpha
S( 2) --> V( 1) amplitude = -0.6653 alpha
S( 2) --> V( 11) amplitude = 0.1519 alpha
S( 2) --> V( 11) amplitude = -0.1519 alpha
Excited state 4: excitation energy (eV) = 3.5416
Total energy for state 4: -154.22297509 au
<S**2> : 0.0458
S( 1) --> V( 1) amplitude = 0.9320 alpha
S( 1) --> V( 11) amplitude = -0.2636 alpha
S( 1) --> V( 11) amplitude = 0.2636 alpha
S( 2) --> S( 1) amplitude = -0.1849 alpha
Excited state 5: excitation energy (eV) = 3.5503
@ -281,10 +283,10 @@ $end
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 5514.12s
CPU time 5496.73s
System time 0.00s
Wall time 5521.44s
Wall time 5501.49s
Algorithm is semi-direct
Memory given = 216 MB Disk given = -1 MB
Memory given = 703 MB Disk given = 3000 MB
not enough memory
not enough disk

1
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp
View File

@ -27,5 +27,6 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
MEM_STATIC = 2000
AO2MO_DISK = 1000
$end

474
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp
qchem CBD_sf_td_B2PLYP_avtz.inp_48210.0 /mnt/beegfs/tmpdir/qchem48210/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_48210.0 /mnt/beegfs/tmpdir/qchem48210/
qchem CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem CBD_sf_td_B2PLYP_avtz.inp_48210.0 /mnt/beegfs/tmpdir/qchem48210/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Wed Mar 3 08:34:17 2021
Q-Chem begins on Wed Mar 3 10:34:54 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48210//
Scratch files written to /mnt/beegfs/tmpdir/qchem901//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -120,6 +120,7 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
MEM_STATIC = 2000
AO2MO_DISK = 1000
$end
--------------------------------------------------------------
@ -144,8 +145,8 @@ $end
There are 92 shells and 276 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
@ -189,13 +190,454 @@ $end
---------------------------------------
1 -155.4281645362 1.23e-02
2 -154.3043781371 9.46e-04
3 -154.3248601667 6.80e-04
4 -154.3430366459 9.61e-05
5 -154.3434630172 1.19e-05
6 -154.3434735104 4.59e-06
7 -154.3434758541 1.22e-06
8 -154.3434761190 2.25e-07
9 -154.3434761163 4.58e-08
10 -154.3434761345 8.30e-09
11 -154.3434760433 5.47e-09
12 -154.3434760834 1.44e-09
3 -154.3248601859 6.80e-04
4 -154.3430366722 9.61e-05
5 -154.3434629750 1.19e-05
6 -154.3434734681 4.59e-06
7 -154.3434759006 1.22e-06
8 -154.3434761102 2.25e-07
9 -154.3434760269 4.59e-08
10 -154.3434761168 9.27e-09
11 -154.3434760980 1.83e-09
12 -154.3434761265 1.73e-09
13 -154.3434761214 1.20e-09
14 -154.3434761400 1.32e-09
15 -154.3434760600 4.75e-09
16 -154.3434760729 4.54e-09
17 -154.3434760966 9.73e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 133.26s wall 133.00s
<S^2> = 2.009803844
SCF energy in the final basis set = -154.3434760966
Total energy in the final basis set = -154.3434760966
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.003544 0.000818
2 0 8 0.000764 0.000173
3 0 8 0.001632 0.001454
4 1 7 0.000212 0.000165
5 4 4 0.000066 0.000032
6 5 3 0.000346 0.000326
7 6 2 0.000109 0.000102
8 7 1 0.000020 0.000016
9 7 1 0.000006 0.000003
10 8 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9095
Total energy for state 1: -154.37689835 au
<S**2> : 0.0318
S( 1) --> V( 1) amplitude = 0.1533 alpha
S( 2) --> S( 1) amplitude = 0.9713 alpha
Excited state 2: excitation energy (eV) = 0.6151
Total energy for state 2: -154.32087199 au
<S**2> : 2.0200
S( 1) --> S( 1) amplitude = 0.6729 alpha
S( 2) --> V( 1) amplitude = 0.6972 alpha
S( 2) --> V( 13) amplitude = 0.2017 alpha
Excited state 3: excitation energy (eV) = 1.8664
Total energy for state 3: -154.27488851 au
<S**2> : 0.0284
S( 1) --> S( 1) amplitude = 0.7223 alpha
S( 2) --> V( 1) amplitude = -0.6694 alpha
Excited state 4: excitation energy (eV) = 3.5387
Total energy for state 4: -154.21343068 au
<S**2> : 0.0454
S( 1) --> V( 1) amplitude = 0.9393 alpha
S( 1) --> V( 13) amplitude = 0.2478 alpha
S( 2) --> S( 1) amplitude = -0.1845 alpha
Excited state 5: excitation energy (eV) = 3.5563
Total energy for state 5: -154.21278551 au
<S**2> : 1.0114
S( 2) --> S( 2) amplitude = 0.9689 alpha
S( 2) --> V( 14) amplitude = 0.2319 alpha
Excited state 6: excitation energy (eV) = 3.8773
Total energy for state 6: -154.20098792 au
<S**2> : 1.0118
S( 2) --> V( 2) amplitude = 0.9192 alpha
S( 2) --> V( 7) amplitude = 0.3292 alpha
Excited state 7: excitation energy (eV) = 3.9797
Total energy for state 7: -154.19722640 au
<S**2> : 1.0120
S( 2) --> V( 3) amplitude = 0.9511 alpha
S( 2) --> V( 9) amplitude = 0.2742 alpha
Excited state 8: excitation energy (eV) = 4.4768
Total energy for state 8: -154.17895558 au
<S**2> : 1.0226
D( 13) --> S( 1) amplitude = -0.9687
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 426.31s
System time 0.00s
Wall time 429.09s
Algorithm is semi-direct
Memory given = 1998 MB Disk given = 1000 MB
MP2 correlation energy = -0.8374278099 au
Total ground state energy = -155.1809039065 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -0.7665 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
0.0000 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665
0.0000 15.1754 2.9282 2.8265 3.9551 4.8416 5.6912 8.3317
by state number 2 -0.7665
by state number 3 -0.7665
by state number 4 -0.7665
by state number 5 -0.7665
by state number 6 -0.7665
by state number 7 -0.7665
by state number 8 -0.7665
CIS(D) excitation energy for state 2 = 15.1627 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-0.8523 0.0000 2.9162 2.7783 3.9197 4.8149 5.6716 8.3138
15.1627 0.0000 15.1627 15.1627 15.1627 15.1627 15.1627 15.1627
by state number 1 15.1627
by state number 3 15.1627
by state number 4 15.1627
by state number 5 15.1627
by state number 6 15.1627
by state number 7 15.1627
by state number 8 15.1627
CIS(D) excitation energy for state 3 = 2.9063 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.05 0.00 0.00 0.03 0.01 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-0.9284 2.9063 0.0000 2.7374 2.9063 2.9063 2.9063 2.9063
2.9063 15.1523 0.0000 2.9063 3.8898 4.7924 5.6551 8.2988
by state number 1 2.9063
by state number 2 2.9063
by state number 4 2.9063
by state number 5 2.9063
by state number 6 2.9063
by state number 7 2.9063
by state number 8 2.9063
CIS(D) excitation energy for state 4 = 2.6808 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.00 0.57 0.04 0.04 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0394 2.6808 2.6808 0.0000 2.6803 2.6808 2.6808 2.6808
2.6808 15.1381 2.8929 0.0000 3.8488 4.7614 5.6325 8.2781
by state number 1 2.6808
by state number 2 2.6808
by state number 3 2.6808
by state number 5 2.6803
by state number 6 2.6808
by state number 7 2.6808
by state number 8 2.6808
CIS(D) excitation energy for state 5 = 3.8479 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.02 0.57 0.00 0.05 0.02 0.07
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0406 3.8479 2.8928 2.6797 0.0000 3.8479 3.8479 3.8478
3.8479 15.1379 3.8479 3.8483 0.0000 4.7611 5.6322 8.2779
by state number 1 3.8479
by state number 2 3.8479
by state number 3 3.8479
by state number 4 3.8483
by state number 6 3.8479
by state number 7 3.8479
by state number 8 3.8478
CIS(D) excitation energy for state 6 = 4.7550 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.06 0.02 0.00 0.43 0.03
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0633 4.7550 2.8902 2.6690 3.8397 0.0000 4.7549 4.7550
4.7550 15.1352 4.7550 4.7550 4.7550 0.0000 5.6280 8.2738
by state number 1 4.7550
by state number 2 4.7550
by state number 3 4.7550
by state number 4 4.7550
by state number 5 4.7550
by state number 7 4.7549
by state number 8 4.7550
CIS(D) excitation energy for state 7 = 5.6264 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.05 0.02 0.37 0.00 0.33
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.0706 5.6264 2.8894 2.6655 3.8371 4.7529 0.0000 5.6260
5.6264 15.1343 5.6264 5.6264 5.6264 5.6266 0.0000 8.2729
by state number 1 5.6264
by state number 2 5.6264
by state number 3 5.6264
by state number 4 5.6264
by state number 5 5.6264
by state number 6 5.6266
by state number 8 5.6260
CIS(D) excitation energy for state 8 = 8.2662 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.01 0.07 0.02 0.33 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.1069 8.2662 2.8853 2.6480 3.8243 4.7436 5.6191 0.0000
8.2662 15.1301 8.2662 8.2662 8.2662 8.2662 8.2665 0.0000
by state number 1 8.2662
by state number 2 8.2662
by state number 3 8.2662
by state number 4 8.2662
by state number 5 8.2662
by state number 6 8.2662
by state number 7 8.2665
---------------------------------------------------
------------------------------------------------------------------------------
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Grand Totals 0.1436E+04 0.3423E-02 0.1692E+04
------------------------------------------------------------------------------
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.640 -10.640 -10.639 -10.639 -1.012 -0.799 -0.718 -0.606
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.466 -0.464 -0.385 -0.278 -0.190
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.013 0.021 0.022 0.038 0.066 0.076 0.078 0.085
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
0.087 0.089 0.092 0.095 0.105 0.110 0.116 0.117
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.136 0.150 0.177 0.179 0.190 0.208 0.230 0.230
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.235 0.253 0.268 0.275 0.285 0.288 0.291 0.291
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 4 B1u
0.292 0.308 0.334 0.340 0.344 0.348 0.349 0.384
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
0.389 0.396 0.416 0.416 0.430 0.436 0.442 0.446
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
0.448 0.464 0.464 0.465 0.487 0.506 0.517 0.520
4 Au 13 B2u 13 B3u 10 B1g 6 B1u 5 Au 5 B2g 11 B1g
0.532 0.548 0.583 0.595 0.624 0.654 0.661 0.670
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
0.675 0.677 0.678 0.691 0.720 0.755 0.769 0.794
14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.811 0.817 0.824 0.852 0.856 0.858 0.858 0.871
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.886 0.890 0.929 0.935 0.940 0.948 0.966 0.970
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.979 1.019 1.020 1.021 1.025 1.044 1.063 1.086
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u
1.087 1.104 1.104 1.122 1.130 1.161 1.161 1.164
18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g
1.177 1.197 1.243 1.248 1.291 1.299 1.305 1.322
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag
1.333 1.357 1.381 1.428 1.432 1.442 1.451 1.482
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
1.489 1.562 1.583 1.584 1.612 1.621 1.668 1.685
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.686 1.696 1.724 1.741 1.757 1.766 1.798 1.820
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.835 1.847 1.864 1.867 1.912 1.934 1.960 1.965
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 12 Au
1.966 2.030 2.039 2.104 2.105 2.137 2.198 2.225
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.235 2.256 2.282 2.305 2.461 2.562 2.580 2.686
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.797 2.804 2.840 2.877 2.932 2.957 2.984 3.003
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.020 3.024 3.054 3.112 3.129 3.131 3.155 3.243
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.270 3.309 3.317 3.333 3.343 3.345 3.379 3.379
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.410 3.425 3.454 3.502 3.545 3.568 3.590 3.593
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
3.597 3.653 3.674 3.683 3.705 3.734 3.763 3.785
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.833 3.854 3.866 3.867 3.888 3.905 3.972 3.973
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.987 4.005 4.016 4.076 4.121 4.124 4.162 4.169
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u
4.257 4.297 4.366 4.390 4.393 4.419 4.424 4.433
36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 20 Au 21 B2g 40 B2u
4.472 4.594 4.648 4.690 4.716 4.827 4.838 4.855
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.867 4.873 4.940 4.954 4.983 5.049 5.166 5.265
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.278 5.326 5.465 5.480 5.513 5.529 5.609 5.812
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.869 5.881 5.970 6.165 6.183 6.523 6.720 6.740
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.442 14.355 16.576 17.009 17.044
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.632 -10.631 -10.631 -10.630 -0.980 -0.761 -0.686 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.587 -0.465 -0.452 -0.376 -0.352
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.047 0.013 0.016 0.021 0.022 0.037 0.069 0.077
1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.086 0.087 0.089 0.098 0.106 0.108 0.109 0.111
5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag
0.115 0.117 0.149 0.180 0.188 0.193 0.197 0.211
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 7 B2u 2 Au 9 Ag
0.235 0.236 0.238 0.252 0.270 0.277 0.290 0.291
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
0.293 0.298 0.302 0.310 0.342 0.346 0.352 0.356
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
0.371 0.384 0.389 0.396 0.423 0.427 0.440 0.442
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag
0.447 0.452 0.455 0.466 0.469 0.471 0.501 0.506
5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au
0.526 0.528 0.542 0.550 0.584 0.595 0.624 0.656
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.662 0.672 0.680 0.681 0.689 0.710 0.727 0.757
16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.787 0.812 0.824 0.829 0.833 0.856 0.859 0.861
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.864 0.873 0.895 0.896 0.935 0.947 0.952 0.957
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g
0.977 0.978 0.984 1.022 1.026 1.029 1.030 1.055
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au
1.065 1.087 1.088 1.108 1.109 1.140 1.148 1.169
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g
1.170 1.172 1.178 1.198 1.245 1.261 1.295 1.301
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
1.310 1.328 1.344 1.363 1.386 1.433 1.441 1.448
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.461 1.509 1.513 1.565 1.590 1.598 1.620 1.631
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.686 1.692 1.697 1.708 1.727 1.750 1.769 1.786
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.806 1.823 1.853 1.863 1.869 1.878 1.919 1.944
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.970 1.973 1.976 2.045 2.045 2.110 2.115 2.142
27 B2u 12 Au 26 B1g 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u
2.214 2.231 2.257 2.260 2.288 2.312 2.482 2.591
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u
2.592 2.690 2.803 2.817 2.848 2.910 2.944 2.975
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
3.017 3.025 3.030 3.033 3.086 3.131 3.134 3.148
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
3.168 3.265 3.281 3.319 3.334 3.348 3.352 3.365
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g
3.384 3.395 3.432 3.444 3.473 3.518 3.556 3.576
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.602 3.605 3.612 3.670 3.694 3.701 3.728 3.744
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.772 3.792 3.844 3.872 3.875 3.882 3.903 3.933
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.974 3.978 4.006 4.018 4.021 4.079 4.131 4.150
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.177 4.181 4.270 4.301 4.377 4.396 4.400 4.435
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u
4.437 4.443 4.476 4.599 4.651 4.705 4.719 4.828
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.841 4.864 4.869 4.885 4.940 4.954 5.001 5.052
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.170 5.269 5.290 5.337 5.472 5.483 5.514 5.533
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.613 5.813 5.874 5.884 5.984 6.168 6.184 6.526
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.722 6.744 7.444 14.363 16.583 17.017 17.053
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 -0.509948 0.537102
2 C -0.509948 0.537102
3 C -0.509948 0.537102
4 C -0.509948 0.537102
5 H 0.509948 -0.037102
6 H 0.509948 -0.037102
7 H 0.509948 -0.037102
8 H 0.509948 -0.037102
--------------------------------------------------------
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 -20.9229 XY 0.0000 YY -22.8232
XZ 0.0000 YZ -0.0000 ZZ -27.5663
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 -135.4438 XXXY 0.0000 XXYY -33.2697
XYYY 0.0000 YYYY -117.8246 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -33.0972 XYZZ -0.0000 YYZZ -30.4916
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1376
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar311:12:302021WedMar311:12:302021\0\\#,ProcedureUnspecified,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\\\@
Total job time: 2255.82s(wall), 1995.83s(cpu)
Wed Mar 3 11:12:30 2021
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