Running Job 1 of 1 cbutadiene_square_sf_blyp.inp qchem cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_blyp.inp_38993.0 /mnt/beegfs/tmpdir/qchem38993/ 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 Wed Dec 9 13:57:29 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38993// 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-TDDFT $end $molecule 0 3 C C 1 cc C 2 cc 1 ccc C 3 cc 2 ccc 1 dihc H 1 hc 2 hcc 3 dihh H 2 hc 3 hcc 4 dihh H 3 hc 4 hcc 1 dihh H 4 hc 1 hcc 2 dihh cc 1.439000 ccc 90.000 ccc 90.000 dihc 0.000 hc 1.073000 hcc 135.000 dihh 180.000 $end $rem JOBTYPE = sp METHOD = BLYP BASIS = CC-PVTZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 500 MAX_CIS_CYCLES = 500 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0175266581 -0.0000000000 -0.0000000000 2 C -0.0000000000 1.0175266581 0.0000000000 3 C -1.0175266581 0.0000000000 0.0000000000 4 C -0.0000000000 -1.0175266581 -0.0000000000 5 H 2.0905266581 0.0000000000 -0.0000000000 6 H -0.0000000000 2.0905266581 -0.0000000000 7 H -2.0905266581 -0.0000000000 0.0000000000 8 H 0.0000000000 -2.0905266581 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.49319151 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 QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.439000 C ( 3) 2.035053 1.439000 C ( 4) 1.439000 2.035053 1.439000 H ( 5) 1.073000 2.325008 3.108053 2.325008 H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 H ( 7) H ( 8) 2.956451 A cutoff of 1.0D-12 yielded 2054 shell pairs There are 20304 function pairs Smallest overlap matrix eigenvalue = 3.56E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 10.376820 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: B88 Correlation: LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -40.5952676331 2.26e-02 2 -297.5404503720 1.00e+00 3 -296.3240653362 9.97e-01 4 -296.3025176991 9.96e-01 5 -300.2022635452 1.04e+00 6 -300.0426681239 1.04e+00 7 -298.1992976396 1.02e+00 8 -296.8263386129 9.86e-01 9 -277.2383145531 9.87e-01 10 1261.6042838779 2.85e+00 11 1028.2685170690 2.74e+00 12 1024.4336763198 2.74e+00 13 835.9676655741 2.57e+00 14 738.2125350349 2.43e+00 15 765.3951181923 2.45e+00 16 790.5581335836 2.42e+00 17 -5459.5620841969 3.95e+00 18 -5712.0298456506 3.81e+00 19 -6308.8958407311 3.62e+00 20 -4724.5540905170 4.47e+00 21 -1449.9348374852 3.55e+00 22 -60993.1962525661 9.53e+01 23 388.9914728853 1.36e+00 24 -313119.8254966681 4.95e+02 25 2755.2165692548 3.72e+01 26 35.5085349588 1.81e-01 27 -124.8273851060 4.32e-01 28 -162.7949171417 2.94e-01 29 -134.2615511881 5.69e-01 30 -8865.1262723654 3.72e+01 31 -6911.0992065529 3.04e+01 32 689.4193388514 2.13e+00 33 673.3599635040 2.06e+00 34 4292.4011548647 3.08e+01 35 -11047.1281380209 4.29e+01 36 1360.8761584636 7.17e+00 37 963.2507770135 5.94e+00 38 420.9966903626 3.22e+00 39 -10818.3363762254 4.70e+01 40 -9121.1549184440 3.91e+01 41 -7835.9402760099 3.23e+01 42 278.7349021251 1.76e+00 43 270.2399205329 1.51e+00 44 -126.0274529384 4.40e-01 45 151.5527451176 6.01e-01 46 7709.7624416896 1.74e+01 47 -2192.3790064418 5.33e+00 48 -1794.2543318966 4.25e+00 49 -1733.8902413557 2.36e+01 50 -3080.7579860485 5.08e+00 51 -4276.2673829989 6.13e+00 52 -6219.5929593209 8.29e+00 53 -4953.2809376511 8.27e+00 54 -935.8644768569 1.22e+00 55 213.8660576896 7.27e-01 56 1869.6868691194 9.50e+00 57 72265.2537863911 1.90e+02 58 495785.9749749738 1.45e+03 59-1617236.2415825489 1.57e+03 60 897457.6144438649 2.05e+03 61 -461.9009280009 1.09e+00 62 11114.4260449546 2.72e+01 63 6291.9597121143 1.15e+01 64 14.6940293492 2.92e-01 65 27.7198011260 3.13e-01 66 34.1949966956 3.31e-01 67 34.0815882460 3.16e-01 68 7.8879587699 2.67e-01 69 -793.8220047089 1.59e+00 70 -328.3690225124 3.93e-01 71 4370.8027421962 1.36e+01 72 1852.8925992033 8.98e+00 73 1650.2216899192 9.59e+00 74 -1728.8193113076 6.62e+00 75 -1532.5534706116 6.41e+00 76 -77.1962185615 4.27e+00 77 -201.6607962941 4.24e+00 78 -625.2458243140 3.43e+00 79 -305585.1545618853 1.09e+03 80 6942.0040706332 2.81e+01 81 3801.6901670415 1.32e+01 82 4479.0247373645 1.78e+01 83 -1064.9047975264 2.42e+00 84 -782.8530243824 1.29e+00 85 -791.0913137763 9.97e-01 86 75.9205809335 4.72e+00 87 -645.1848495872 1.36e+00 88 2289.6249210673 5.13e+00 89 2379.0292159202 6.21e+00 90 3187.9539843667 8.47e+00 91 -678902.6077171477 9.84e+02 92 -683845.8339951647 1.07e+03 93 -902309.8591171505 1.44e+03 94 -823688.6445223760 1.26e+03 95 -882667.9224225599 1.13e+03 96 -594013.5087530450 5.45e+02 97 -581182.4325349755 5.89e+02 98 -613185.7306897193 8.62e+02 99 -547638.1745889037 8.95e+02 100 648576.9417677107 1.60e+03 101 -147692.1471700662 6.28e+02 102 -17061.4194809938 6.98e+01 103 -490.8308256445 2.38e+01 104 68.7977012963 1.30e+00 105 -3054.4903218047 1.67e+00 106 -376.8300244192 2.86e-01 107 -220.0564476707 1.98e-01 108 -872.9287891551 9.70e-01 109 73464.5994504020 8.54e+01 110 105468.0009802246 1.19e+02 111 193412.2534958880 2.47e+02 112 138442.3156255529 1.77e+02 113 166762.3279779051 2.02e+02 114 29185.4904108103 3.22e+01 115 16422.7594226175 1.96e+01 116 15640.3413632143 1.84e+01 117 10158.7682980814 9.69e+00 118 24853.4659597057 2.64e+01 119 44942.7709010938 4.39e+01 120 -447.1551949805 3.75e-01 121 -79.0326707220 6.37e-02 122 -353.0466875274 2.05e+00 123 123.0536733454 1.35e+00 124 110.6229090164 1.36e+00 125 -22.7199324057 1.24e+00 126 -108.5676388251 1.15e+00 127 5032.7144587218 1.04e+01 128 365.2389807544 1.12e+00 129 -653.0474591028 1.91e+00 130 188.0146443732 1.06e+00 131 295454.5986719921 8.78e+02 132 -174.4922677797 1.15e-01 133 -154935.8917473819 8.78e+02 134 -155.7566047027 1.71e-01 135 -257.8550977726 4.79e-01 136 -3172.2723741484 7.64e+00 137 -164.5932997346 1.82e-01 138 74019.9103627884 1.92e+02 139 -970.7245423970 4.66e+00 140 151.5370178644 2.28e+00 141 -1956.5335814701 4.88e+00 142 176228.1289253406 6.68e+02 143 -1079.2402315079 2.84e+01 144 -1669.5336178173 2.35e+01 145 -2507.6820627116 9.52e+00 146 -151.9848384995 2.17e+00 147 3522.0317645828 7.96e+00 148 3276.6778271180 4.20e+00 149 -140.4029509099 1.68e-01 150 -2101.6542836070 4.04e+00 151 -2300.2640047825 4.58e+00 152 -2938.6582209428 6.97e+00 153 -169.6290176044 2.41e-01 154 -104.3533714600 2.57e-01 155 -585.1786057348 7.41e-01 156 -66.1347218947 1.94e-01 157 184132.4277905463 3.54e+02 158 -107.0308599138 1.62e-01 159 -185.1783778169 1.20e-01 160 1639669.6114314790 2.92e+03 161 47.6809312287 4.56e-01 162 33936.4613224005 5.80e+01 163 9928.9487721578 1.81e+01 164 199.1836011442 5.61e-01 165 -177.7525817630 2.52e-01 166 2274.9643224046 1.02e+01 167 1233.4269657128 4.29e+00 168 34.6411432307 4.42e-01 169 10433.0490428664 4.44e+01 170 2061.8048704884 8.64e+00 171 1095.6641418042 9.07e+00 172 3215.6916682569 1.81e+01 173 4.6736700449 8.20e+00 174 -141.6422073085 6.21e-02 175 -1472.7466144918 8.55e+00 176 -9471.3637117049 6.89e+01 177 12316.6235152406 7.16e+01 178 -3130.4944496977 2.68e+01 179 12457.7001282455 9.42e+01 180 -1407.2509775347 4.30e+00 181 -1493.8802365318 2.74e+00 182 -1008.5763187187 1.71e+00 183 -965.8153583685 1.49e+00 184 -132.6374803496 1.03e-01 185 -147.4151367302 2.24e-02 186 58606.7388938696 4.34e+02 187 6162.8462084984 2.34e+01 188 3745.4373069708 1.20e+01 189 3012.9943878337 9.92e+00 190 2646.3369789093 8.76e+00 191 2734.4253111878 8.90e+00 192 2881.0440511456 9.48e+00 193 2829.0234743423 9.21e+00 194 1612.0155771123 5.49e+00 195 2170.8124073850 7.91e+00 196 2731.9465384173 1.01e+01 197 -45.1371436241 2.09e+00 198 395.7704812183 4.56e+00 199 -157.7905982191 5.40e-02 200 -640.9056123462 2.42e+00 201 -24.1968257638 2.91e-01 202 -64.0541211848 3.14e-01 203 -62.5667032687 3.29e-01 204 -276084.4062090113 2.76e+03 205 -13817.0760846707 3.43e+02 206 -142.2226080933 7.81e-02 207 -784.3673308513 1.34e+01 208 -758.0409836040 2.41e+00 209 -24153.7717411013 1.72e+03 210 -212.2548932396 6.94e-01 211 -77565.0762480652 2.36e+03 212 -540.5686947767 2.78e+00 213 -676.1471434562 3.36e+00 214 18527.0402029870 2.12e+01 215 -77.8740110284 1.83e-01 216 -289.4478149299 2.19e-01 217 273.8363720893 8.54e-01 218 239.4815395868 8.63e-01 219 -182.2497909628 2.24e-01 220 -119.2244047915 5.68e-02 221 -121.2841652745 7.66e-02 222 -731.8052644822 2.00e+00 223 -1586.4959894639 1.48e+00 224 -817.6373994506 1.10e+00 225 -2918.9349786265 2.33e+00 226 -87.5884922552 4.82e-01 227 -1660.3904999292 1.41e+00 228 -296.1296163270 5.08e-01 229 -122.5358894157 5.32e-01 230 309.6834505063 6.12e-01 231 197.7298222004 7.02e-01 232 -52.9622273274 6.18e-01 233 -158.2054582633 1.05e-01 234 -1404.0508783466 3.84e+00 235 -2271.7957811855 1.68e+00 236 -163.7727922890 1.03e-01 237 884.4559432176 1.20e+00 238 96.4103924585 4.10e-01 239 622.1985316633 1.13e+00 240 9975.0520057127 1.29e+01 241 1147.2746634477 1.71e+00 242 681.9661892380 1.14e+00 243 -94.4006378566 2.31e-01 244 -42.7525554534 1.99e-01 245 20136.2819256616 2.43e+01 246 666.8933798463 1.48e+00 247 445.7083178680 9.90e-01 248 -147.0306460635 6.79e-02 249 -353.6422629745 8.61e-01 250 -381.3574276833 6.41e-01 251 -23002.8061670279 2.58e+01 252 -145.4656745659 3.18e-02 253 -22332.0415211696 2.30e+01 254 -31117.0915887298 3.19e+01 255 -28418.6416722219 2.91e+01 256 -29276.5196157906 2.98e+01 257 -30602.4606414911 3.13e+01 258 -22611.3512861123 2.27e+01 259 -32302.5815270226 3.25e+01 260 -53025.3303714860 5.15e+01 261 -41063.2559386714 4.17e+01 262 -44085.7007376620 4.38e+01 263 -46662.5165332216 4.58e+01 264 -50521.1856932606 5.74e+01 265 -53058.4850161093 5.98e+01 266 -25838.4123642920 2.63e+01 267 -28678.4894441176 2.85e+01 268 223.1003312662 3.66e-01 269 -73.4050072838 6.23e-02 270 -62637.3357589495 2.28e+02 271 -270.3216963190 1.61e+00 272 110440.4720559994 6.18e+02 273 -132.4332072853 2.85e-02 274 -143.1240933530 2.44e-02 275 -154.1751889055 7.16e-03 276 -154.4288848079 3.30e-03 277 -154.5302923777 2.44e-03 278 -154.6569506949 6.40e-05 279 -154.6570401277 2.51e-05 280 -154.6570521049 2.63e-06 281 -154.6570521529 3.94e-07 282 -154.6570522573 6.81e-08 283 -154.6570523532 1.52e-08 284 -154.6570523914 3.12e-09 285 -154.6570524001 5.88e-10 Convergence criterion met --------------------------------------- SCF time: CPU 432.37s wall 436.00s = 2.003742286 SCF energy in the final basis set = -154.6570524001 Total energy in the final basis set = -154.6570524001 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 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 1.3498 Total energy for state 1: -154.60744958 au : 0.0060 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 1.3498 Total energy for state 2: -154.60744958 au : 1.0037 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 1.3498 Total energy for state 3: -154.60744958 au : 1.0037 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 1.3498 Total energy for state 4: -154.60744958 au : 0.0060 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 5.3427 Total energy for state 5: -154.46071070 au : 1.0036 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 5.3427 Total energy for state 6: -154.46071070 au : 1.0036 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 5.7940 Total energy for state 7: -154.44412608 au : 1.0036 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 5.7940 Total energy for state 8: -154.44412608 au : 1.0036 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 5.7940 Total energy for state 9: -154.44412608 au : 1.0036 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 5.7940 Total energy for state 10: -154.44412608 au : 1.0036 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 5.8949 Total energy for state 11: -154.44041860 au : 1.0059 D( 12) --> S( 2) amplitude = 1.0000 Excited state 12: excitation energy (eV) = 5.8949 Total energy for state 12: -154.44041860 au : 1.0059 D( 13) --> S( 2) amplitude = 1.0000 Excited state 13: excitation energy (eV) = 5.8949 Total energy for state 13: -154.44041860 au : 1.0059 D( 12) --> S( 1) amplitude = 1.0000 Excited state 14: excitation energy (eV) = 5.8949 Total energy for state 14: -154.44041860 au : 1.0059 D( 13) --> S( 1) amplitude = 1.0000 Excited state 15: excitation energy (eV) = 6.1003 Total energy for state 15: -154.43286923 au : 1.0035 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 6.1003 Total energy for state 16: -154.43286923 au : 1.0035 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 6.1023 Total energy for state 17: -154.43279599 au : 1.0037 S( 1) --> V( 5) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 6.1023 Total energy for state 18: -154.43279599 au : 1.0037 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 6.4965 Total energy for state 19: -154.41831203 au : 1.0050 D( 11) --> S( 2) amplitude = 1.0000 Excited state 20: excitation energy (eV) = 6.4965 Total energy for state 20: -154.41831203 au : 1.0050 D( 11) --> S( 1) amplitude = 1.0000 --------------------------------------------------- SETman timing summary (seconds) CPU time 0.34s System time 0.00s Wall time 0.85s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -9.925 -9.925 -9.925 -9.925 -0.801 -0.578 -0.578 -0.467 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.461 -0.349 -0.340 -0.318 -0.318 -0.151 -0.151 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.024 0.043 0.058 0.058 0.069 0.148 0.149 0.149 1 B2u 4 A1g 4 Eu 4 Eu 3 B1g 5 A1g 5 Eu 5 Eu 0.216 0.224 0.241 0.290 0.290 0.295 0.295 0.301 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 2 Eg 2 Eg 4 B1g 0.326 0.373 0.413 0.413 0.419 0.429 0.429 0.454 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.478 0.515 0.562 0.656 0.656 0.672 0.672 0.692 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 3 Eg 6 B1g 0.804 0.851 0.869 0.874 0.940 0.940 0.943 0.950 7 B1g 8 A1g 9 A1g 3 B2g 10 Eu 10 Eu 3 B2u 4 Eg 0.950 0.958 1.012 1.012 1.097 1.097 1.101 1.111 4 Eg 4 A2u 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 3 A2g 1.199 1.219 1.221 1.256 1.256 1.262 1.262 1.355 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg 5 Eg 9 B1g 1.362 1.494 1.511 1.532 1.548 1.608 1.608 1.706 4 B2u 11 A1g 5 A2u 10 B1g 4 A2g 14 Eu 14 Eu 6 Eg 1.706 1.783 1.872 2.060 2.060 2.283 2.284 2.293 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 6 A2u 16 Eu 2.293 2.302 2.307 2.314 2.384 2.395 2.499 2.499 16 Eu 5 B2u 11 B1g 13 A1g 7 A2u 6 B2g 17 Eu 17 Eu 2.547 2.547 2.664 2.664 2.677 2.711 2.762 2.790 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 14 A1g 5 A2g 2.796 2.796 2.847 2.897 2.897 2.920 2.990 2.990 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 9 Eg 9 Eg 2.990 3.013 3.044 3.044 3.044 3.056 3.091 3.091 3 B1u 6 B2u 2 A1u 20 Eu 20 Eu 13 B1g 10 Eg 10 Eg 3.172 3.204 3.233 3.289 3.289 3.400 3.414 3.414 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 22 Eu 22 Eu 3.445 3.474 3.474 3.474 3.481 3.491 3.491 3.506 3 A1u 11 Eg 11 Eg 9 A2u 17 A1g 23 Eu 23 Eu 7 B2u 3.532 3.673 3.673 3.681 3.721 3.777 3.800 3.800 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 12 Eg 12 Eg 3.817 3.817 3.869 3.908 3.944 3.956 3.956 4.069 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 13 Eg 18 A1g 4.151 4.212 4.260 4.260 4.267 4.267 4.331 4.386 9 B2u 17 B1g 14 Eg 14 Eg 26 Eu 26 Eu 19 A1g 8 A2g 4.541 4.543 4.543 4.598 4.696 4.727 4.773 4.773 4 A1u 27 Eu 27 Eu 11 A2u 20 A1g 10 B2g 28 Eu 28 Eu 4.853 4.869 4.977 5.003 5.003 5.043 5.043 5.074 18 B1g 21 A1g 19 B1g 15 Eg 15 Eg 29 Eu 29 Eu 9 A2g 5.096 5.153 5.592 5.592 5.617 5.635 6.110 6.220 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 22 A1g 10 A2g 6.232 6.232 6.804 6.804 7.445 7.690 7.851 7.851 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 33 Eu 33 Eu 8.115 8.115 8.322 9.299 9.311 11.336 16.732 16.732 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 35 Eu 35 Eu 29.451 24 B1g Beta MOs, Unrestricted -- Occupied -- -9.918 -9.918 -9.918 -9.918 -0.784 -0.559 -0.559 -0.460 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.448 -0.339 -0.311 -0.311 -0.295 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- -0.101 -0.101 0.045 0.062 0.062 0.073 0.073 0.154 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 1 B2u 5 Eu 0.154 0.158 0.220 0.242 0.247 0.305 0.305 0.319 5 Eu 5 A1g 2 B2g 2 A2u 1 A2g 6 Eu 6 Eu 4 B1g 0.319 0.319 0.327 0.400 0.423 0.423 0.425 0.434 2 Eg 2 Eg 6 A1g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 0.434 0.464 0.484 0.531 0.590 0.662 0.662 0.688 8 Eu 5 B1g 2 A2g 3 A2u 1 B1u 9 Eu 9 Eu 3 Eg 0.688 0.714 0.810 0.855 0.877 0.886 0.947 0.947 3 Eg 6 B1g 7 B1g 8 A1g 3 B2g 9 A1g 10 Eu 10 Eu 0.954 0.968 0.975 0.975 1.016 1.016 1.103 1.112 3 B2u 4 A2u 4 Eg 4 Eg 11 Eu 11 Eu 4 B2g 3 A2g 1.115 1.115 1.226 1.227 1.229 1.262 1.262 1.283 12 Eu 12 Eu 1 A1u 8 B1g 10 A1g 13 Eu 13 Eu 5 Eg 1.283 1.373 1.392 1.498 1.542 1.542 1.554 1.621 5 Eg 9 B1g 4 B2u 11 A1g 10 B1g 5 A2u 4 A2g 14 Eu 1.621 1.742 1.742 1.792 1.893 2.070 2.070 2.308 14 Eu 6 Eg 6 Eg 12 A1g 5 B2g 15 Eu 15 Eu 2 B1u 2.312 2.312 2.315 2.324 2.327 2.345 2.405 2.408 16 Eu 16 Eu 6 A2u 11 B1g 13 A1g 5 B2u 7 A2u 6 B2g 2.509 2.509 2.577 2.577 2.683 2.683 2.702 2.711 17 Eu 17 Eu 7 Eg 7 Eg 18 Eu 18 Eu 12 B1g 7 B2g 2.794 2.796 2.816 2.816 2.866 2.922 2.922 2.951 5 A2g 14 A1g 19 Eu 19 Eu 15 A1g 8 Eg 8 Eg 8 A2u 3.013 3.015 3.015 3.043 3.063 3.075 3.075 3.084 3 B1u 9 Eg 9 Eg 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 3.117 3.117 3.178 3.244 3.252 3.299 3.299 3.404 10 Eg 10 Eg 16 A1g 6 A2g 14 B1g 21 Eu 21 Eu 8 B2g 3.428 3.428 3.453 3.485 3.497 3.497 3.501 3.501 22 Eu 22 Eu 3 A1u 17 A1g 23 Eu 23 Eu 11 Eg 11 Eg 3.518 3.527 3.559 3.676 3.676 3.699 3.722 3.780 9 A2u 7 B2u 15 B1g 24 Eu 24 Eu 4 B1u 7 A2g 10 A2u 3.827 3.827 3.828 3.828 3.897 3.908 3.949 3.977 12 Eg 12 Eg 25 Eu 25 Eu 8 B2u 9 B2g 16 B1g 13 Eg 3.977 4.078 4.177 4.216 4.266 4.266 4.288 4.288 13 Eg 18 A1g 9 B2u 17 B1g 26 Eu 26 Eu 14 Eg 14 Eg 4.337 4.387 4.556 4.556 4.572 4.616 4.703 4.747 19 A1g 8 A2g 27 Eu 27 Eu 4 A1u 11 A2u 20 A1g 10 B2g 4.776 4.776 4.872 4.886 4.994 5.022 5.022 5.048 28 Eu 28 Eu 21 A1g 18 B1g 19 B1g 15 Eg 15 Eg 29 Eu 5.048 5.080 5.132 5.155 5.596 5.596 5.620 5.658 29 Eu 9 A2g 10 B2u 11 B2g 30 Eu 30 Eu 20 B1g 11 B2u 6.117 6.223 6.247 6.247 6.811 6.811 7.466 7.702 22 A1g 10 A2g 31 Eu 31 Eu 32 Eu 32 Eu 23 A1g 21 B1g 7.861 7.861 8.136 8.136 8.342 9.309 9.319 11.345 33 Eu 33 Eu 34 Eu 34 Eu 22 B1g 23 B1g 11 A2g 24 A1g 16.742 16.742 29.462 35 Eu 35 Eu 24 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.118868 0.513132 2 C -0.118868 0.513132 3 C -0.118868 0.513132 4 C -0.118868 0.513132 5 H 0.118868 -0.013132 6 H 0.118868 -0.013132 7 H 0.118868 -0.013132 8 H 0.118868 -0.013132 -------------------------------------------------------- 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 -22.0926 XY -0.0000 YY -22.0926 XZ -0.0000 YZ -0.0000 ZZ -26.8157 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 -113.3676 XXXY -0.0000 XXYY -45.7149 XYYY -0.0000 YYYY -113.3676 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -29.7877 XYZZ 0.0000 YYZZ -29.7877 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -32.1693 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedDec914:04:482020WedDec914:04:482020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\\@ Total job time: 438.38s(wall), 433.10s(cpu) Wed Dec 9 14:04:48 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************