1Running Q-Chem job 1 of 1 2 Welcome to Q-Chem 3 A Quantum Leap Into The Future Of Chemistry 4 5 6 Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) 7 8 Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, 9 J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, 10 M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, 11 Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, 12 H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Alam, B. Albrecht, 13 E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, 14 E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, D. Casanova, 15 Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, 16 S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, 17 R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, 18 J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, 19 J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, 20 P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, 21 E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, 22 Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, 23 D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, 24 Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, 25 S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, 26 Kuan-Yu Liu, E. Livshits, M. Loipersberger, A. Luenser, P. Manohar, 27 E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, 28 A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, 29 N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, 30 J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, 31 J. A. Parkhill, S. K. Paul, Zheng Pei, T. M. Perrine, F. Plasser, 32 P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, B. Rana, D. R. Rehn, 33 F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, 34 S. Sharma, D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, 35 S. P. Veccham, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, 36 N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, 37 M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, 38 Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, 39 Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, 40 G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, 41 M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, 42 A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, 43 R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, 44 Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, 45 C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, 46 T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon 47 48 Contributors to earlier versions of Q-Chem not listed above: 49 R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, 50 S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, 51 Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, 52 R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, 53 A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, 54 S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, 55 R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, 56 S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, 57 P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, 58 C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, 59 Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, 60 H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, 61 D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, 62 C. F. Williams, Q. Wu, X. Xu, W. Zhang 63 64 Please cite Q-Chem as follows: 65 Y. Shao et al., Mol. Phys. 113, 184-215 (2015) 66 DOI: 10.1080/00268976.2014.952696 67 68 Q-Chem 5.2.2 for Windows 69 70 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). 71 http://arma.sourceforge.net/ 72 73 Q-Chem begins on Tue Jul 21 11:42:19 2020 74 75Host: $HOST 760 77 78 Scratch files written to C:/Users/ppzrt1/AppData/Local/Temp/qchem18532/// 79 Nov2619 D:\jenkins\workspace\build_RNUM -1 80NAlpha2: 70 81NElect 70 82Mult 1 83 84Checking the input file for inconsistencies... ...done. 85 86-------------------------------------------------------------- 87User input: 88-------------------------------------------------------------- 89 90$comment 91 Divinylbenzene, single point, RB3LYP/STO-3G 92$end 93 94$rem 95 method = b3lyp 96 basis = sto-3g 97 scf_final_print = 2 98 print_general_basis = true 99 print_orbitals = true 100 molden_format = false 101 gui=2 102$end 103 104$molecule 105 0 1 106 C 0.27867948 -1.36683162 0.00000000 107 C 1.32303041 -0.44173575 0.00000000 108 C 1.04434506 0.92484978 0.00000000 109 C -0.27867948 1.36683162 0.00000000 110 C -1.32303041 0.44173575 0.00000000 111 C -1.04434506 -0.92484978 0.00000000 112 H 2.36595443 -0.79037726 0.00000000 113 H 1.86746094 1.65407997 0.00000000 114 H -2.36595443 0.79037726 0.00000000 115 H -1.86746094 -1.65407997 0.00000000 116 C -0.58659169 2.87589931 0.00000000 117 C 0.36350188 3.80076420 0.00000000 118 H -1.65647768 3.12394312 0.00000000 119 H 0.14429560 4.87693235 0.00000000 120 H 1.43338788 3.55272039 0.00000000 121 C 0.58659169 -2.87589931 0.00000000 122 C -0.36350188 -3.80076420 0.00000000 123 H 1.65647768 -3.12394312 0.00000000 124 H -0.14429560 -4.87693235 0.00000000 125 H -1.43338788 -3.55272039 0.00000000 126$end 127-------------------------------------------------------------- 128 ---------------------------------------------------------------- 129 Standard Nuclear Orientation (Angstroms) 130 I Atom X Y Z 131 ---------------------------------------------------------------- 132 1 C 1.3668132833 0.2787694006 -0.0000000000 133 2 C 0.4416487095 1.3230594681 -0.0000000000 134 3 C -0.9249184834 1.0442842137 -0.0000000000 135 4 C -1.3668132833 -0.2787694006 0.0000000000 136 5 C -0.4416487095 -1.3230594681 0.0000000000 137 6 C 0.9249184834 -1.0442842137 0.0000000000 138 7 H 0.7902216068 2.3660064222 -0.0000000000 139 8 H -1.6542028230 1.8673521173 -0.0000000000 140 9 H -0.7902216068 -2.3660064222 0.0000000000 141 10 H 1.6542028230 -1.8673521173 0.0000000000 142 11 C -2.8758607131 -0.5867808885 0.0000000000 143 12 C -3.8007881058 0.3632518344 -0.0000000000 144 13 H -3.1238341368 -1.6566831945 0.0000000000 145 14 H -4.8769418324 0.1439747559 -0.0000000000 146 15 H -3.5528146821 1.4331541504 -0.0000000000 147 16 C 2.8758607131 0.5867808885 -0.0000000000 148 17 C 3.8007881058 -0.3632518344 0.0000000000 149 18 H 3.1238341368 1.6566831945 -0.0000000000 150 19 H 4.8769418324 -0.1439747559 0.0000000000 151 20 H 3.5528146821 -1.4331541504 0.0000000000 152 ---------------------------------------------------------------- 153 Molecular Point Group C2h NOp = 4 154 Largest Abelian Subgroup C2h NOp = 4 155 Nuclear Repulsion Energy = 450.00613820 hartrees 156 There are 35 alpha and 35 beta electrons 157 Requested basis set is STO-3G 158Basis set in general basis input format: 159----------------------------------------------------------------------- 160$basis 161C 0 162S 3 1.000000 163 7.16168370E+01 1.54328970E-01 164 1.30450960E+01 5.35328140E-01 165 3.53051220E+00 4.44634540E-01 166SP 3 1.000000 167 2.94124940E+00 -9.99672300E-02 1.55916270E-01 168 6.83483100E-01 3.99512830E-01 6.07683720E-01 169 2.22289900E-01 7.00115470E-01 3.91957390E-01 170**** 171C 0 172S 3 1.000000 173 7.16168370E+01 1.54328970E-01 174 1.30450960E+01 5.35328140E-01 175 3.53051220E+00 4.44634540E-01 176SP 3 1.000000 177 2.94124940E+00 -9.99672300E-02 1.55916270E-01 178 6.83483100E-01 3.99512830E-01 6.07683720E-01 179 2.22289900E-01 7.00115470E-01 3.91957390E-01 180**** 181C 0 182S 3 1.000000 183 7.16168370E+01 1.54328970E-01 184 1.30450960E+01 5.35328140E-01 185 3.53051220E+00 4.44634540E-01 186SP 3 1.000000 187 2.94124940E+00 -9.99672300E-02 1.55916270E-01 188 6.83483100E-01 3.99512830E-01 6.07683720E-01 189 2.22289900E-01 7.00115470E-01 3.91957390E-01 190**** 191C 0 192S 3 1.000000 193 7.16168370E+01 1.54328970E-01 194 1.30450960E+01 5.35328140E-01 195 3.53051220E+00 4.44634540E-01 196SP 3 1.000000 197 2.94124940E+00 -9.99672300E-02 1.55916270E-01 198 6.83483100E-01 3.99512830E-01 6.07683720E-01 199 2.22289900E-01 7.00115470E-01 3.91957390E-01 200**** 201C 0 202S 3 1.000000 203 7.16168370E+01 1.54328970E-01 204 1.30450960E+01 5.35328140E-01 205 3.53051220E+00 4.44634540E-01 206SP 3 1.000000 207 2.94124940E+00 -9.99672300E-02 1.55916270E-01 208 6.83483100E-01 3.99512830E-01 6.07683720E-01 209 2.22289900E-01 7.00115470E-01 3.91957390E-01 210**** 211C 0 212S 3 1.000000 213 7.16168370E+01 1.54328970E-01 214 1.30450960E+01 5.35328140E-01 215 3.53051220E+00 4.44634540E-01 216SP 3 1.000000 217 2.94124940E+00 -9.99672300E-02 1.55916270E-01 218 6.83483100E-01 3.99512830E-01 6.07683720E-01 219 2.22289900E-01 7.00115470E-01 3.91957390E-01 220**** 221H 0 222S 3 1.000000 223 3.42525091E+00 1.54328970E-01 224 6.23913730E-01 5.35328140E-01 225 1.68855400E-01 4.44634540E-01 226**** 227H 0 228S 3 1.000000 229 3.42525091E+00 1.54328970E-01 230 6.23913730E-01 5.35328140E-01 231 1.68855400E-01 4.44634540E-01 232**** 233H 0 234S 3 1.000000 235 3.42525091E+00 1.54328970E-01 236 6.23913730E-01 5.35328140E-01 237 1.68855400E-01 4.44634540E-01 238**** 239H 0 240S 3 1.000000 241 3.42525091E+00 1.54328970E-01 242 6.23913730E-01 5.35328140E-01 243 1.68855400E-01 4.44634540E-01 244**** 245C 0 246S 3 1.000000 247 7.16168370E+01 1.54328970E-01 248 1.30450960E+01 5.35328140E-01 249 3.53051220E+00 4.44634540E-01 250SP 3 1.000000 251 2.94124940E+00 -9.99672300E-02 1.55916270E-01 252 6.83483100E-01 3.99512830E-01 6.07683720E-01 253 2.22289900E-01 7.00115470E-01 3.91957390E-01 254**** 255C 0 256S 3 1.000000 257 7.16168370E+01 1.54328970E-01 258 1.30450960E+01 5.35328140E-01 259 3.53051220E+00 4.44634540E-01 260SP 3 1.000000 261 2.94124940E+00 -9.99672300E-02 1.55916270E-01 262 6.83483100E-01 3.99512830E-01 6.07683720E-01 263 2.22289900E-01 7.00115470E-01 3.91957390E-01 264**** 265H 0 266S 3 1.000000 267 3.42525091E+00 1.54328970E-01 268 6.23913730E-01 5.35328140E-01 269 1.68855400E-01 4.44634540E-01 270**** 271H 0 272S 3 1.000000 273 3.42525091E+00 1.54328970E-01 274 6.23913730E-01 5.35328140E-01 275 1.68855400E-01 4.44634540E-01 276**** 277H 0 278S 3 1.000000 279 3.42525091E+00 1.54328970E-01 280 6.23913730E-01 5.35328140E-01 281 1.68855400E-01 4.44634540E-01 282**** 283C 0 284S 3 1.000000 285 7.16168370E+01 1.54328970E-01 286 1.30450960E+01 5.35328140E-01 287 3.53051220E+00 4.44634540E-01 288SP 3 1.000000 289 2.94124940E+00 -9.99672300E-02 1.55916270E-01 290 6.83483100E-01 3.99512830E-01 6.07683720E-01 291 2.22289900E-01 7.00115470E-01 3.91957390E-01 292**** 293C 0 294S 3 1.000000 295 7.16168370E+01 1.54328970E-01 296 1.30450960E+01 5.35328140E-01 297 3.53051220E+00 4.44634540E-01 298SP 3 1.000000 299 2.94124940E+00 -9.99672300E-02 1.55916270E-01 300 6.83483100E-01 3.99512830E-01 6.07683720E-01 301 2.22289900E-01 7.00115470E-01 3.91957390E-01 302**** 303H 0 304S 3 1.000000 305 3.42525091E+00 1.54328970E-01 306 6.23913730E-01 5.35328140E-01 307 1.68855400E-01 4.44634540E-01 308**** 309H 0 310S 3 1.000000 311 3.42525091E+00 1.54328970E-01 312 6.23913730E-01 5.35328140E-01 313 1.68855400E-01 4.44634540E-01 314**** 315H 0 316S 3 1.000000 317 3.42525091E+00 1.54328970E-01 318 6.23913730E-01 5.35328140E-01 319 1.68855400E-01 4.44634540E-01 320**** 321$end 322----------------------------------------------------------------------- 323 There are 30 shells and 60 basis functions 324 325 Total QAlloc Memory Limit 2000 MB 326 Mega-Array Size 188 MB 327 MEM_STATIC part 192 MB 328 A cutoff of 1.0D-08 yielded 367 shell pairs 329 There are 1648 function pairs 330 Smallest overlap matrix eigenvalue = 1.71E-01 331 332 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 333 334 Standard Electronic Orientation quadrupole field applied 335 Nucleus-field energy = 0.0000000194 hartrees 336 Guess from superposition of atomic densities 337 Warning: Energy on first SCF cycle will be non-variational 338 SAD guess density has 70.000000 electrons 339 340 ----------------------------------------------------------------------- 341 General SCF calculation program by 342 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 343 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 344 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, 345 Bang C. Huynh 346 ----------------------------------------------------------------------- 347 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 348 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 349 Using SG-1 standard quadrature grid 350 A restricted SCF calculation will be 351 performed using DIIS 352 SCF converges when DIIS error is below 1.0e-05 353 --------------------------------------- 354 Cycle Energy DIIS error 355 --------------------------------------- 356 1 -381.9238083097 1.39e-01 357 2 -382.2937214727 3.10e-03 358 3 -382.2939225011 3.37e-03 359 4 -382.2996877038 1.12e-03 360 5 -382.3003412858 3.23e-04 361 6 -382.3003971175 3.18e-05 362 7 -382.3003977294 4.08e-06 Convergence criterion met 363 --------------------------------------- 364 DFT Correlation Energy = -2.97911095688950 365 DFT Exchange Energy = -43.84103580740025 366 HF Exchange Energy = -11.06972354078366 367 One-Electron Energy = -1408.66952988333060 368 Total Coulomb Energy = 634.25286424391209 369 SCF time: CPU 9.62s wall 10.00s 370 SCF energy in the final basis set = -382.3003977294 371 Total energy in the final basis set = -382.3003977294 372 373 Q-Chem warning in module 0, line 198: 374 375 OriOrb: Failure to resolve orbital degeneracies. 376 377 378 Q-Chem warning in module 0, line 198: 379 380 OriOrb: Failure to resolve orbital degeneracies. 381 382 383 -------------------------------------------------------------- 384 Orbital Energies (a.u.) and Symmetries 385 -------------------------------------------------------------- 386 387 Alpha MOs, Restricted 388 -- Occupied -- 389-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 390 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 391 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 392 5 Bu 5 Ag 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 393 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 394 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 395 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 396 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 397 -0.216 -0.198 -0.160 398 2 Au 2 Bg 3 Bg 399 -- Virtual -- 400 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 401 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 402 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 403 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 404 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 405 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 406 0.816 407 25 Bu 408 409 Beta MOs, Restricted 410 -- Occupied -- 411-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 412 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 413 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 414 5 Bu 5 Ag 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 415 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 416 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 417 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 418 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 419 -0.216 -0.198 -0.160 420 2 Au 2 Bg 3 Bg 421 -- Virtual -- 422 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 423 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 424 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 425 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 426 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 427 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 428 0.816 429 25 Bu 430 -------------------------------------------------------------- 431 432 433 RESTRICTED (RHF) MOLECULAR ORBITAL COEFFICIENTS 434 1 2 3 4 5 6 435 eigenvalues: -10.018 -10.018 -10.008 -10.008 -10.007 -10.007 436 1 C 1 s -0.69897 0.69891 -0.03426 0.03468 -0.02644 -0.01437 437 2 C 1 s -0.03190 0.03167 0.00338 -0.00331 0.00778 0.00332 438 3 C 1 px 0.00138 -0.00104 0.00408 -0.00405 -0.00329 -0.00221 439 4 C 1 py 0.00028 -0.00021 0.00067 -0.00062 0.00182 0.00465 440 5 C 1 pz -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 441 6 C 2 s 0.01980 -0.02107 0.01396 -0.02005 -0.66648 -0.65634 442 7 C 2 s 0.00816 -0.00729 0.00087 -0.00103 -0.03194 -0.03154 443 8 C 2 px 0.00268 -0.00308 -0.00002 -0.00005 0.00181 0.00187 444 9 C 2 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-0.00000 0.00000 0.00000 0.00000 868 869 Ground-State Mulliken Net Atomic Charges 870 871 Atom Charge (a.u.) 872 ---------------------------------------- 873 1 C -0.004106 874 2 C -0.079219 875 3 C -0.077211 876 4 C -0.004106 877 5 C -0.079219 878 6 C -0.077211 879 7 H 0.078751 880 8 H 0.079710 881 9 H 0.078751 882 10 H 0.079710 883 11 C -0.075268 884 12 C -0.156370 885 13 H 0.078810 886 14 H 0.078360 887 15 H 0.076543 888 16 C -0.075268 889 17 C -0.156370 890 18 H 0.078810 891 19 H 0.078360 892 20 H 0.076543 893 ---------------------------------------- 894 Sum of atomic charges = 0.000000 895 896 ----------------------------------------------------------------- 897 Cartesian Multipole Moments 898 ----------------------------------------------------------------- 899 Charge (ESU x 10^10) 900 0.0000 901 Dipole Moment (Debye) 902 X -0.0000 Y 0.0000 Z 0.0000 903 Tot 0.0000 904 Quadrupole Moments (Debye-Ang) 905 XX -50.9653 XY -0.1101 YY -50.1438 906 XZ -0.0000 YZ -0.0000 ZZ -58.5742 907 Octopole Moments (Debye-Ang^2) 908 XXX -0.0000 XXY 0.0000 XYY 0.0000 909 YYY 0.0000 XXZ -0.0000 XYZ 0.0000 910 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 911 ZZZ 0.0000 912 Hexadecapole Moments (Debye-Ang^3) 913 XXXX -1811.1781 XXXY 0.5006 XXYY -358.4279 914 XYYY 3.4707 YYYY -329.5839 XXXZ -0.0000 915 XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 916 XXZZ -356.7122 XYZZ -0.0669 YYZZ -72.1348 917 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456 918 ----------------------------------------------------------------- 919Archival summary: 9201\1\PPPXAM4\SP\ProcedureUnspecified\STO-3G\1010\TueJul2111:42:302020TueJul2111:42:302020\0\\#,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,180,0\H,4,1.09966,2,120.011,1,-180,0\C,4,1.39516,2,120.009,1,0,0\C,6,1.3949,4,119.992,2,-0,0\H,7,1.09968,6,119.988,4,180,0\C,7,1.39471,6,119.999,4,0,0\H,9,1.09966,7,120.011,6,180,0\C,1,1.54016,2,120.005,3,0,0\H,11,1.09826,1,114.585,2,180,0\C,11,1.32592,1,122.697,2,-0,0\H,13,1.09826,11,122.718,1,0,0\H,13,1.09827,11,122.716,1,180,0\C,6,1.54016,4,120.002,2,180,0\H,16,1.09826,6,114.585,4,0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,-0,0\H,18,1.09827,16,122.716,6,-180,0\\\@ 921 922 Total job time: 11.18s(wall), 10.56s(cpu) 923 Tue Jul 21 11:42:30 2020 924 925 ************************************************************* 926 * * 927 * Thank you very much for using Q-Chem. Have a nice day. * 928 * * 929 ************************************************************* 930 931 932