occupations
Jeng-Da Chai
∗Department of Physics, Center for Theoretical Sciences, and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan
(Dated: January 24, 2012)
References (S2).
Total energies and Cartesian coordinates for the lowest singlet and triplet states of n-acenes (n = 2 to 46) by spin-unrestricted TAO-LDA (θ = 7 mHartree)/6-31G
∗(S3 to S88).
TABLE S1. Reaction energies of 30 chemical reactions (S89).
TABLE S2. Equilibrium geometries in EXTS (S89 to S93).
TABLE S3. Singlet-triplet energy gap of n-acenes by KS-DFT/6-31G* (S93).
TABLE S4. Singlet-triplet energy gap of n-acenes by TAO-LDA/6-31G* (S93 to S94).
TABLE S5. Singlet-triplet energy gap of n-acenes by TAO-LDA/6-31G (S94 to S95).
TABLE S6. Active orbital occupation numbers for the lowest singlet states of acenes (S95).
∗Electronic mail: jdchai@phys.ntu.edu.tw.
[1] J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008).
[2] R. A. DiStasio Jr., R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007).
[3] J. B. Birks, Photophysics of Aromatic Molecules (Wiley, London, 1970).
[4] J. Schiedt and R. Weinkauf, Chem. Phys. Lett. 266, 201 (1997).
[5] N. Sabbatini, M. T. Indelli, M. T. Gandolfi, and V. Balzani, J. Phys. Chem. 86, 3585 (1982).
[6] J. Burgos, M. Pope, Ch. E. Swenberg, and R. R. Alfano, Phys. Status Solidi B 83, 249 (1977).
[7] J. Hachmann, J. J. Dorando, M. Avilés, and G. K.-L. Chan, J. Chem. Phys. 127, 134309 (2007).
Total energies (in Hartree) and Cartesian coordinates (in angstrom) for the lowest singlet and triplet states of n-acenes (n = 2 to 46) at the level of spin-unrestricted TAO-LDA (θ = 7 mHartree)/6-31G
∗.
2-acene (singlet), E = -382.3212449480
C 2.42398048 -0.70477355 0.00000000 C 2.42398047 0.70477355 0.00000000 C 1.23599344 -1.39775201 0.00000000 C 1.23599343 1.39775201 0.00000000 C 0.00000000 -0.71495553 0.00000000 C 0.00000000 0.71495554 0.00000000 C -1.23599344 -1.39775201 0.00000000 C -1.23599343 1.39775202 0.00000000 C -2.42398047 -0.70477355 0.00000000 C -2.42398047 0.70477356 0.00000000 H 1.22707212 -2.49677029 0.00000000 H 1.22707212 2.49677029 0.00000000 H -1.22707212 -2.49677029 0.00000000 H -1.22707212 2.49677030 0.00000000 H 3.37722463 1.24838306 0.00000000 H 3.37722465 -1.24838307 0.00000000 H -3.37722464 1.24838307 0.00000000 H -3.37722464 -1.24838307 0.00000000
2-acene (triplet), E = -382.2180209884
C 2.47345093 -0.68473334 0.00000000 C 2.47345104 0.68473333 0.00000000 C 1.23419909 -1.39383337 0.00000000 C 1.23419924 1.39383349 0.00000000 C 0.00000000 -0.71837193 0.00000000 C -0.00000000 0.71837196 0.00000000 C -1.23419917 -1.39383345 0.00000000 C -1.23419917 1.39383343 0.00000000 C -2.47345097 -0.68473339 0.00000000 C -2.47345099 0.68473327 0.00000000 H 1.23202477 -2.49206718 0.00000000 H 1.23202503 2.49206735 0.00000000 H -1.23202489 -2.49206726 0.00000000 H -1.23202490 2.49206727 0.00000000 H 3.41530541 1.24655255 0.00000000 H 3.41530524 -1.24655261 0.00000000 H -3.41530535 1.24655251 0.00000000 H -3.41530528 -1.24655264 0.00000000
3-acene (singlet), E = -534.5626973632
C 4.87112782 -0.70824352 0.00000000 C 4.87112789 0.70824341 0.00000000 C 3.68909893 -1.40166621 0.00000000 C 3.68909905 1.40166621 0.00000000 C 2.44507179 -0.72022074 0.00000000 C 2.44507184 0.72022079 0.00000000 C 1.22590001 -1.39916042 0.00000000 C 1.22590001 1.39916058 0.00000000 C 0.00672822 -0.72022075 0.00000000 C 0.00672818 0.72022080 0.00000000 C -1.23729894 -1.40166618 0.00000000 C -1.23729907 1.40166620 0.00000000 C -2.41932784 -0.70824352 0.00000000 C -2.41932791 0.70824341 0.00000000 H 3.68053801 -2.50053668 0.00000000 H 3.68053817 2.50053672 0.00000000 H 1.22590006 -2.49953292 0.00000000 H 1.22590006 2.49953313 0.00000000 H -1.22873804 -2.50053666 0.00000000 H -1.22873821 2.50053671 0.00000000 H 5.82568925 -1.24940384 0.00000000 H 5.82568938 1.24940367 0.00000000 H -3.37388926 -1.24940385 0.00000000 H -3.37388940 1.24940368 0.00000000
3-acene (triplet), E = -534.4938298497
C 4.91227840 -0.69182595 0.00000000 C 4.91227836 0.69182592 0.00000000 C 3.69300590 -1.39195515 0.00000000 C 3.69300582 1.39195507 0.00000000 C 2.46797152 -0.71718126 0.00000000 C 2.46797156 0.71718120 0.00000000 C 1.22590004 -1.39587120 0.00000000 C 1.22589996 1.39587120 0.00000000 C -0.01617156 -0.71718119 0.00000000 C -0.01617153 0.71718128 0.00000000 C -1.24120582 -1.39195505 0.00000000 C -1.24120592 1.39195515 0.00000000
C -2.46047836 -0.69182592 0.00000000 C -2.46047842 0.69182594 0.00000000 H 3.68772648 -2.49072437 0.00000000 H 3.68772639 2.49072425 0.00000000 H 1.22590006 -2.49585138 0.00000000 H 1.22590004 2.49585139 0.00000000 H -1.23592641 -2.49072423 0.00000000 H -1.23592653 2.49072435 0.00000000 H 5.85798365 -1.24749726 0.00000000 H 5.85798360 1.24749728 0.00000000 H -3.40618356 -1.24749731 0.00000000 H -3.40618367 1.24749727 0.00000000
4-acene (singlet), E = -686.8022969856
C 4.86849527 0.70960485 0.00000000 C 4.86849540 -0.70960454 0.00000000 C 3.68839532 -1.40304795 0.00000000 C 2.44124772 -0.72252508 0.00000000 C 2.44124761 0.72252500 0.00000000 C 3.68839508 1.40304803 0.00000000 C 1.22790726 -1.40160612 0.00000000 C 0.00000000 -0.72406617 0.00000000 C 0.00000000 0.72406597 0.00000000 C 1.22790714 1.40160582 0.00000000 C -1.22790726 -1.40160612 0.00000000 C -2.44124772 -0.72252508 0.00000000 C -2.44124761 0.72252500 0.00000000 C -1.22790714 1.40160582 0.00000000 C -3.68839532 -1.40304794 0.00000000 C -4.86849540 -0.70960454 0.00000000 C -4.86849527 0.70960485 0.00000000 C -3.68839508 1.40304803 0.00000000 H 5.82352308 1.24991683 0.00000000 H 5.82352331 -1.24991640 0.00000000 H 3.68033563 -2.50188311 0.00000000 H 3.68033524 2.50188313 0.00000000 H 1.22831614 -2.50181909 0.00000000 H 1.22831600 2.50181871 0.00000000 H -1.22831614 -2.50181908 0.00000000 H -1.22831600 2.50181873 0.00000000 H -3.68033563 -2.50188309 0.00000000 H -5.82352331 -1.24991640 0.00000000 H -5.82352308 1.24991683 0.00000000 H -3.68033524 2.50188313 0.00000000
4-acene (triplet), E = -686.7560608051
C 4.90183926 0.69707562 0.00000000 C 4.90183927 -0.69707562 0.00000000 C 3.69558126 -1.39384213 0.00000000 C 2.46826884 -0.71640447 0.00000000 C 2.46826883 0.71640446 0.00000000 C 3.69558125 1.39384213 0.00000000 C 1.22738211 -1.39651115 0.00000000 C -0.00000004 -0.72352973 0.00000000 C -0.00000004 0.72352972 0.00000000 C 1.22738211 1.39651114 0.00000000 C -1.22738203 -1.39651116 0.00000000 C -2.46826875 -0.71640451 0.00000000 C -2.46826875 0.71640452 0.00000000 C -1.22738203 1.39651115 0.00000000 C -3.69558133 -1.39384221 0.00000000 C -4.90183931 -0.69707568 0.00000000 C -4.90183931 0.69707569 0.00000000 C -3.69558132 1.39384222 0.00000000 H 5.85045966 1.24803201 0.00000000 H 5.85045969 -1.24803201 0.00000000 H 3.68868555 -2.49271337 0.00000000 H 3.68868554 2.49271337 0.00000000 H 1.22900478 -2.49663800 0.00000000 H 1.22900477 2.49663799 0.00000000 H -1.22900466 -2.49663802 0.00000000 H -1.22900465 2.49663801 0.00000000 H -3.68868565 -2.49271349 0.00000000 H -5.85045970 -1.24803210 0.00000000 H -5.85045971 1.24803212 0.00000000 H -3.68868564 2.49271350 0.00000000
5-acene (singlet), E = -839.0416885908
C 7.31114719 -0.70969377 0.00000000 C 7.31114717 0.70969382 0.00000000 C 6.13089932 -1.40330814 0.00000000 C 6.13089928 1.40330815 0.00000000 C 4.88348555 -0.72321752 0.00000000
C 4.88348554 0.72321750 0.00000000 C 3.67108847 -1.40236559 0.00000000 C 3.67108848 1.40236555 0.00000000 C 2.44037950 -0.72588296 0.00000000 C 2.44037951 0.72588295 0.00000000 C 1.21786109 -1.40357867 0.00000000 C 1.21786110 1.40357862 0.00000000 C -0.00465730 -0.72588296 0.00000000 C -0.00465729 0.72588293 0.00000000 C -1.23536625 -1.40236559 0.00000000 C -1.23536625 1.40236556 0.00000000 C -2.44776332 -0.72321750 0.00000000 C -2.44776331 0.72321751 0.00000000 C -3.69517707 -1.40330814 0.00000000 C -3.69517707 1.40330816 0.00000000 C -4.87542495 -0.70969378 0.00000000 C -4.87542495 0.70969382 0.00000000 H 8.26608569 -1.25012563 0.00000000 H 8.26608565 1.25012569 0.00000000 H 6.12322356 -2.50212615 0.00000000 H 6.12322351 2.50212616 0.00000000 H 3.67209401 -2.50254092 0.00000000 H 3.67209403 2.50254089 0.00000000 H 1.21786108 -2.50362011 0.00000000 H 1.21786109 2.50362007 0.00000000 H -1.23637179 -2.50254092 0.00000000 H -1.23637179 2.50254090 0.00000000 H -3.68750131 -2.50212615 0.00000000 H -3.68750130 2.50212618 0.00000000 H -5.83036345 -1.25012565 0.00000000 H -5.83036344 1.25012567 0.00000000
5-acene (triplet), E = -839.0104609662
C 7.33746248 -0.70073359 0.00000000 C 7.33746248 0.70073359 0.00000000 C 6.13948944 -1.39605758 0.00000000 C 6.13948944 1.39605757 0.00000000 C 4.90790596 -0.71710729 0.00000000 C 4.90790597 0.71710728 0.00000000 C 3.67213820 -1.39703655 0.00000000 C 3.67213821 1.39703654 0.00000000 C 2.45081901 -0.72398235 0.00000000 C 2.45081902 0.72398236 0.00000000 C 1.21786124 -1.39901528 0.00000000 C 1.21786124 1.39901530 0.00000000 C -0.01509677 -0.72398239 0.00000000 C -0.01509677 0.72398240 0.00000000 C -1.23641600 -1.39703661 0.00000000 C -1.23641600 1.39703661 0.00000000 C -2.47218374 -0.71710735 0.00000000 C -2.47218375 0.71710736 0.00000000 C -3.70376726 -1.39605776 0.00000000 C -3.70376726 1.39605776 0.00000000 C -4.90174031 -0.70073375 0.00000000 C -4.90174032 0.70073374 0.00000000 H 8.28806419 -1.24842723 0.00000000 H 8.28806419 1.24842723 0.00000000 H 6.13189477 -2.49493576 0.00000000 H 6.13189477 2.49493575 0.00000000 H 3.67356978 -2.49726203 0.00000000 H 3.67356979 2.49726202 0.00000000 H 1.21786125 -2.49908913 0.00000000 H 1.21786125 2.49908915 0.00000000 H -1.23784752 -2.49726209 0.00000000 H -1.23784752 2.49726210 0.00000000 H -3.69617263 -2.49493597 0.00000000 H -3.69617264 2.49493597 0.00000000 H -5.85234211 -1.24842740 0.00000000 H -5.85234212 1.24842738 0.00000000
6-acene (singlet), E = -991.2816938455
C 7.31933057 -0.70921399 0.00000000 C 7.31933046 0.70921438 0.00000000 C 6.13800170 -1.40287706 0.00000000 C 6.13800148 1.40287727 0.00000000 C 4.89164682 -0.72295763 0.00000000 C 4.89164674 0.72295768 0.00000000 C 3.67785671 -1.40217524 0.00000000 C 3.67785656 1.40217509 0.00000000 C 2.44759589 -0.72627305 0.00000000 C 2.44759584 0.72627281 0.00000000 C 1.22529256 -1.40384887 0.00000000 C 1.22529251 1.40384853 0.00000000
C -0.00000001 -0.72740813 0.00000000 C -0.00000000 0.72740782 0.00000000 C -1.22529257 -1.40384886 0.00000000 C -1.22529252 1.40384854 0.00000000 C -2.44759590 -0.72627304 0.00000000 C -2.44759584 0.72627282 0.00000000 C -3.67785671 -1.40217522 0.00000000 C -3.67785657 1.40217510 0.00000000 C -4.89164682 -0.72295761 0.00000000 C -4.89164674 0.72295769 0.00000000 C -6.13800168 -1.40287705 0.00000000 C -6.13800148 1.40287727 0.00000000 C -7.31933056 -0.70921400 0.00000000 C -7.31933046 0.70921437 0.00000000 H 8.27409532 -1.24986004 0.00000000 H 8.27409515 1.24986056 0.00000000 H 6.13003265 -2.50170465 0.00000000 H 6.13003228 2.50170484 0.00000000 H 3.67874047 -2.50236185 0.00000000 H 3.67874019 2.50236169 0.00000000 H 1.22568039 -2.50388303 0.00000000 H 1.22568033 2.50388267 0.00000000 H -1.22568041 -2.50388303 0.00000000 H -1.22568033 2.50388268 0.00000000 H -3.67874047 -2.50236183 0.00000000 H -3.67874020 2.50236170 0.00000000 H -6.13003262 -2.50170464 0.00000000 H -6.13003228 2.50170485 0.00000000 H -8.27409531 -1.24986006 0.00000000 H -8.27409515 1.24986055 0.00000000
6-acene (triplet), E = -991.2601024865
C 7.33906748 -0.70324463 0.00000000 C 7.33906747 0.70324462 0.00000000 C 6.14642981 -1.39787415 0.00000000 C 6.14642981 1.39787417 0.00000000 C 4.91101817 -0.71822698 0.00000000 C 4.91101816 0.71822698 0.00000000 C 3.68054646 -1.39791931 0.00000000 C 3.68054646 1.39791931 0.00000000 C 2.46010370 -0.72386755 0.00000000 C 2.46010370 0.72386755 0.00000000 C 1.22562047 -1.39986582 0.00000000 C 1.22562047 1.39986581 0.00000000 C -0.00000007 -0.72602238 0.00000000 C -0.00000007 0.72602239 0.00000000 C -1.22562034 -1.39986584 0.00000000 C -1.22562034 1.39986584 0.00000000 C -2.46010367 -0.72386759 0.00000000 C -2.46010367 0.72386759 0.00000000 C -3.68054646 -1.39791941 0.00000000 C -3.68054646 1.39791941 0.00000000 C -4.91101805 -0.71822708 0.00000000 C -4.91101806 0.71822710 0.00000000 C -6.14642989 -1.39787435 0.00000000 C -6.14642990 1.39787436 0.00000000 C -7.33906752 -0.70324478 0.00000000 C -7.33906751 0.70324477 0.00000000 H 8.29097226 -1.24877040 0.00000000 H 8.29097226 1.24877039 0.00000000 H 6.13858400 -2.49674029 0.00000000 H 6.13858401 2.49674030 0.00000000 H 3.68163886 -2.49816873 0.00000000 H 3.68163887 2.49816873 0.00000000 H 1.22600709 -2.49997894 0.00000000 H 1.22600709 2.49997893 0.00000000 H -1.22600688 -2.49997894 0.00000000 H -1.22600689 2.49997895 0.00000000 H -3.68163888 -2.49816884 0.00000000 H -3.68163888 2.49816884 0.00000000 H -6.13858414 -2.49674053 0.00000000 H -6.13858417 2.49674054 0.00000000 H -8.29097237 -1.24877057 0.00000000 H -8.29097237 1.24877056 0.00000000
8-acene (singlet), E = -1295.7640364922
C 9.77260935 -0.70813249 0.00000000 C 9.77260944 0.70813206 0.00000000 C 8.58934436 -1.40191348 0.00000000 C 8.58934452 1.40191319 0.00000000 C 7.34532808 -0.72184489 0.00000000 C 7.34532816 0.72184473 0.00000000 C 6.12790040 -1.40116398 0.00000000
C 6.12790054 1.40116397 0.00000000 C 4.90109755 -0.72556090 0.00000000 C 4.90109761 0.72556100 0.00000000 C 3.67451333 -1.40284356 0.00000000 C 3.67451343 1.40284378 0.00000000 C 2.45182965 -0.72765555 0.00000000 C 2.45182968 0.72765583 0.00000000 C 1.22450804 -1.40324845 0.00000000 C 1.22450807 1.40324879 0.00000000 C 0.00000005 -0.72830371 0.00000000 C 0.00000006 0.72830404 0.00000000 C -1.22450795 -1.40324845 0.00000000 C -1.22450797 1.40324880 0.00000000 C -2.45182957 -0.72765556 0.00000000 C -2.45182960 0.72765584 0.00000000 C -3.67451329 -1.40284356 0.00000000 C -3.67451339 1.40284379 0.00000000 C -4.90109754 -0.72556090 0.00000000 C -4.90109760 0.72556101 0.00000000 C -6.12790042 -1.40116400 0.00000000 C -6.12790057 1.40116399 0.00000000 C -7.34532813 -0.72184490 0.00000000 C -7.34532821 0.72184474 0.00000000 C -8.58934443 -1.40191349 0.00000000 C -8.58934460 1.40191319 0.00000000 C -9.77260945 -0.70813251 0.00000000 C -9.77260953 0.70813205 0.00000000 H 10.72690391 -1.24957387 0.00000000 H 10.72690406 1.24957332 0.00000000 H 8.58129254 -2.50074445 0.00000000 H 8.58129284 2.50074416 0.00000000 H 6.12881821 -2.50137087 0.00000000 H 6.12881847 2.50137087 0.00000000 H 3.67515031 -2.50291630 0.00000000 H 3.67515051 2.50291653 0.00000000 H 1.22470470 -2.50331663 0.00000000 H 1.22470476 2.50331700 0.00000000 H -1.22470463 -2.50331664 0.00000000 H -1.22470468 2.50331701 0.00000000 H -3.67515028 -2.50291630 0.00000000 H -3.67515046 2.50291655 0.00000000 H -6.12881822 -2.50137089 0.00000000 H -6.12881849 2.50137090 0.00000000 H -8.58129261 -2.50074446 0.00000000 H -8.58129290 2.50074418 0.00000000 H -10.72690400 -1.24957389 0.00000000 H -10.72690414 1.24957333 0.00000000 8-acene (triplet), E = -1295.7515346798
C 9.78174855 -0.70606741 0.00000000 C 9.78174855 0.70606739 0.00000000 C 8.59475307 -1.40017757 0.00000000 C 8.59475306 1.40017755 0.00000000 C 7.35444274 -0.72010286 0.00000000 C 7.35444274 0.72010285 0.00000000 C 6.13127981 -1.39955100 0.00000000 C 6.13127981 1.39955099 0.00000000 C 4.90833302 -0.72433059 0.00000000 C 4.90833303 0.72433058 0.00000000 C 3.67649709 -1.40114363 0.00000000 C 3.67649710 1.40114364 0.00000000 C 2.45565207 -0.72647414 0.00000000 C 2.45565208 0.72647415 0.00000000 C 1.22521022 -1.40140908 0.00000000 C 1.22521022 1.40140911 0.00000000 C 0.00000021 -0.72701301 0.00000000 C 0.00000021 0.72701303 0.00000000 C -1.22521007 -1.40140908 0.00000000 C -1.22521007 1.40140910 0.00000000 C -2.45565180 -0.72647415 0.00000000 C -2.45565179 0.72647417 0.00000000 C -3.67649696 -1.40114361 0.00000000 C -3.67649697 1.40114364 0.00000000 C -4.90833308 -0.72433058 0.00000000 C -4.90833309 0.72433060 0.00000000 C -6.13127982 -1.39955094 0.00000000 C -6.13127984 1.39955096 0.00000000 C -7.35444298 -0.72010279 0.00000000 C -7.35444299 0.72010279 0.00000000 C -8.59475318 -1.40017751 0.00000000 C -8.59475321 1.40017750 0.00000000 C -9.78174883 -0.70606736 0.00000000 C -9.78174884 0.70606732 0.00000000 H 10.73502780 -1.24928857 0.00000000
H 10.73502780 1.24928855 0.00000000 H 8.58690810 -2.49901869 0.00000000 H 8.58690810 2.49901867 0.00000000 H 6.13222689 -2.49978233 0.00000000 H 6.13222690 2.49978231 0.00000000 H 3.67674907 -2.50125952 0.00000000 H 3.67674909 2.50125952 0.00000000 H 1.22514296 -2.50153020 0.00000000 H 1.22514297 2.50153022 0.00000000 H -1.22514272 -2.50153021 0.00000000 H -1.22514272 2.50153023 0.00000000 H -3.67674893 -2.50125952 0.00000000 H -3.67674895 2.50125954 0.00000000 H -6.13222688 -2.49978227 0.00000000 H -6.13222690 2.49978228 0.00000000 H -8.58690823 -2.49901863 0.00000000 H -8.58690828 2.49901861 0.00000000 H -10.73502807 -1.24928855 0.00000000 H -10.73502809 1.24928850 0.00000000 10-acene (singlet), E = -1600.2475455226
C 12.22378638 -0.70795687 0.00000000 C 12.22378719 0.70795388 0.00000000 C 11.04032854 -1.40179688 0.00000000 C 11.04033004 1.40179529 0.00000000 C 9.79671779 -0.72157235 0.00000000 C 9.79671844 0.72157179 0.00000000 C 8.57859931 -1.40092216 0.00000000 C 8.57860015 1.40092282 0.00000000 C 7.35291911 -0.72513585 0.00000000 C 7.35291928 0.72513676 0.00000000 C 6.12463410 -1.40240705 0.00000000 C 6.12463413 1.40240851 0.00000000 C 4.90423003 -0.72713187 0.00000000 C 4.90422979 0.72713314 0.00000000 C 3.67388584 -1.40258251 0.00000000 C 3.67388544 1.40258358 0.00000000 C 2.45270789 -0.72799667 0.00000000 C 2.45270761 0.72799766 0.00000000 C 1.22450132 -1.40246359 0.00000000 C 1.22450109 1.40246410 0.00000000 C 0.00000009 -0.72822430 0.00000000 C 0.00000007 0.72822508 0.00000000 C -1.22450116 -1.40246359 0.00000000 C -1.22450094 1.40246410 0.00000000 C -2.45270773 -0.72799666 0.00000000 C -2.45270745 0.72799767 0.00000000 C -3.67388565 -1.40258250 0.00000000 C -3.67388527 1.40258359 0.00000000 C -4.90422983 -0.72713185 0.00000000 C -4.90422960 0.72713315 0.00000000 C -6.12463390 -1.40240705 0.00000000 C -6.12463394 1.40240851 0.00000000 C -7.35291891 -0.72513586 0.00000000 C -7.35291909 0.72513675 0.00000000 C -8.57859911 -1.40092217 0.00000000 C -8.57859997 1.40092280 0.00000000 C -9.79671760 -0.72157237 0.00000000 C -9.79671825 0.72157177 0.00000000 C -11.04032835 -1.40179691 0.00000000 C -11.04032985 1.40179526 0.00000000 C -12.22378619 -0.70795690 0.00000000 C -12.22378700 0.70795384 0.00000000 H 13.17797516 -1.24962867 0.00000000 H 13.17797654 1.24962472 0.00000000 H 11.03243487 -2.50063110 0.00000000 H 11.03243738 2.50062967 0.00000000 H 8.57955195 -2.50113859 0.00000000 H 8.57955342 2.50113950 0.00000000 H 6.12508969 -2.50250544 0.00000000 H 6.12509003 2.50250709 0.00000000 H 3.67389764 -2.50269330 0.00000000 H 3.67389732 2.50269435 0.00000000 H 1.22445150 -2.50259005 0.00000000 H 1.22445127 2.50259034 0.00000000 H -1.22445134 -2.50259005 0.00000000 H -1.22445111 2.50259035 0.00000000 H -3.67389745 -2.50269329 0.00000000 H -3.67389715 2.50269435 0.00000000 H -6.12508948 -2.50250543 0.00000000 H -6.12508985 2.50250708 0.00000000 H -8.57955174 -2.50113859 0.00000000 H -8.57955324 2.50113948 0.00000000 H -11.03243467 -2.50063112 0.00000000
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10-acene (triplet), E = -1600.2381351729
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12-acene (singlet), E = -1904.7308013785
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