Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_MOSIRCTS_ENDO_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- EX2_MOSIRCTS_ENDO_2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06557 0.94262 0. H 0.91122 -0.13077 -0.10208 C 0.6753 1.59533 1.16154 H 0.21352 1.0499 1.97928 C 0.67529 3.00328 1.16155 H 0.2135 3.54869 1.97929 C 1.06555 3.656 0.00001 H 0.9112 4.72939 -0.10205 C 2.15601 3.07061 -0.86522 H 2.09342 3.45632 -1.89956 H 3.12957 3.43623 -0.47348 C 2.15602 1.52804 -0.86522 H 2.09344 1.14234 -1.89957 H 3.12958 1.16243 -0.47349 C -2.32898 2.29931 0.03715 C -0.54751 2.999 -1.24682 C -0.54751 1.59964 -1.24684 H -3.37454 2.29931 -0.29534 H -0.22019 3.7137 -1.9775 H -0.22017 0.88495 -1.97752 H -2.16264 2.2993 1.12233 O -1.67422 1.13506 -0.53488 O -1.67423 3.46357 -0.53486 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065574 0.942623 0.000000 2 1 0 0.911223 -0.130765 -0.102077 3 6 0 0.675299 1.595332 1.161538 4 1 0 0.213516 1.049905 1.979275 5 6 0 0.675290 3.003277 1.161546 6 1 0 0.213504 3.548689 1.979291 7 6 0 1.065552 3.656003 0.000012 8 1 0 0.911196 4.729393 -0.102046 9 6 0 2.156006 3.070606 -0.865217 10 1 0 2.093425 3.456319 -1.899559 11 1 0 3.129567 3.436235 -0.473483 12 6 0 2.156018 1.528045 -0.865224 13 1 0 2.093442 1.142339 -1.899569 14 1 0 3.129585 1.162427 -0.473494 15 6 0 -2.328984 2.299306 0.037145 16 6 0 -0.547512 2.999001 -1.246823 17 6 0 -0.547512 1.599645 -1.246838 18 1 0 -3.374544 2.299306 -0.295344 19 1 0 -0.220187 3.713705 -1.977501 20 1 0 -0.220172 0.884951 -1.977519 21 1 0 -2.162641 2.299296 1.122327 22 8 0 -1.674222 1.135058 -0.534879 23 8 0 -1.674229 3.463568 -0.534858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 C 1.388349 2.152160 0.000000 4 H 2.157555 2.492549 1.086015 0.000000 5 C 2.397458 3.387422 1.407945 2.167390 0.000000 6 H 3.381597 4.284540 2.167390 2.498784 1.086014 7 C 2.713380 3.791286 2.397458 3.381596 1.388350 8 H 3.791289 4.860158 3.387422 4.284540 2.152160 9 C 2.542824 3.518614 2.911471 3.993449 2.510940 10 H 3.314132 4.182788 3.852878 4.936622 3.403927 11 H 3.271445 4.216928 3.476442 4.495992 2.980646 12 C 1.510099 2.209877 2.510940 3.477514 2.911471 13 H 2.169046 2.499883 3.403925 4.311391 3.852878 14 H 2.129003 2.594499 2.980647 3.812112 3.476442 15 C 3.655816 4.052600 3.284137 3.434702 3.284131 16 C 2.895739 3.637827 3.043970 3.845237 2.701019 17 C 2.142039 2.536278 2.701029 3.359938 3.043968 18 H 4.652146 4.930557 4.361114 4.428213 4.361108 19 H 3.639037 4.424619 3.891396 4.789573 3.340689 20 H 2.359460 2.414336 3.340687 3.983907 3.891386 21 H 3.677166 4.105241 2.924210 2.818060 2.924206 22 O 2.798144 2.911040 2.934269 3.145119 3.447942 23 O 3.761350 4.448718 3.447948 3.963611 2.934262 6 7 8 9 10 6 H 0.000000 7 C 2.157556 0.000000 8 H 2.492549 1.089223 0.000000 9 C 3.477514 1.510100 2.209877 0.000000 10 H 4.311393 2.169047 2.499887 1.105692 0.000000 11 H 3.812108 2.129003 2.594493 1.111288 1.762863 12 C 3.993448 2.542824 3.518615 1.542561 2.189065 13 H 4.936623 3.314132 4.182792 2.189066 2.313980 14 H 4.495990 3.271446 4.216927 2.177717 2.892962 15 C 3.434696 3.655801 4.052587 4.639428 4.964595 16 C 3.359928 2.142014 2.536257 2.731256 2.758578 17 C 3.845234 2.895724 3.637815 3.101350 3.293605 18 H 4.428206 4.652130 4.930543 5.613078 5.814712 19 H 3.983908 2.359452 2.414328 2.701304 2.329189 20 H 4.789564 3.639017 4.424605 3.414751 3.459876 21 H 2.818055 3.677156 4.105233 4.816219 5.346456 22 O 3.963606 3.761334 4.448705 4.304197 4.630958 23 O 3.145112 2.798127 2.911024 3.864487 4.007203 11 12 13 14 15 11 H 0.000000 12 C 2.177716 0.000000 13 H 2.892963 1.105692 0.000000 14 H 2.273808 1.111288 1.762863 0.000000 15 C 5.599029 4.639435 4.964603 5.599038 0.000000 16 C 3.782874 3.101355 3.293616 4.182354 2.304732 17 C 4.182350 2.731269 2.758591 3.782891 2.304730 18 H 6.605134 5.613085 5.814721 6.605144 1.097153 19 H 3.682379 3.414765 3.459895 4.471245 3.241350 20 H 4.471233 2.701305 2.329192 3.682385 3.241351 21 H 5.643289 4.816223 5.346461 5.643294 1.097857 22 O 5.326873 3.864493 4.007209 4.804277 1.453065 23 O 4.804266 4.304205 4.630970 5.326879 1.453065 16 17 18 19 20 16 C 0.000000 17 C 1.399356 0.000000 18 H 3.063820 3.063817 0.000000 19 H 1.073235 2.260588 3.844495 0.000000 20 H 2.260592 1.073235 3.844499 2.828754 0.000000 21 H 2.951457 2.951457 1.865074 3.922068 3.922066 22 O 2.291424 1.411454 2.074595 3.293144 2.063498 23 O 1.411456 2.291422 2.074595 2.063498 3.293147 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.083348 2.328510 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990590 -1.356692 0.290985 2 1 0 0.836238 -2.430080 0.188908 3 6 0 0.600315 -0.703983 1.452523 4 1 0 0.138532 -1.249410 2.270260 5 6 0 0.600306 0.703962 1.452531 6 1 0 0.138520 1.249374 2.270276 7 6 0 0.990568 1.356688 0.290997 8 1 0 0.836212 2.430078 0.188939 9 6 0 2.081022 0.771291 -0.574232 10 1 0 2.018441 1.157004 -1.608574 11 1 0 3.054583 1.136919 -0.182498 12 6 0 2.081034 -0.771270 -0.574239 13 1 0 2.018458 -1.156976 -1.608584 14 1 0 3.054601 -1.136889 -0.182509 15 6 0 -2.403968 -0.000009 0.328130 16 6 0 -0.622496 0.699686 -0.955838 17 6 0 -0.622496 -0.699670 -0.955853 18 1 0 -3.449528 -0.000008 -0.004359 19 1 0 -0.295171 1.414390 -1.686516 20 1 0 -0.295156 -1.414364 -1.686534 21 1 0 -2.237625 -0.000019 1.413312 22 8 0 -1.749206 -1.164257 -0.243894 23 8 0 -1.749213 1.164253 -0.243873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533449 1.0814421 0.9942968 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871943214288 -2.563776832585 0.549881751369 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.871943214288 -2.563776832585 0.549881751369 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.871943214288 -2.563776832585 0.549881751369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871943214288 -2.563776832585 0.549881751369 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.580261697587 -4.592186129627 0.356984176902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.580261697587 -4.592186129627 0.356984176902 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.134430590014 -1.330335433273 2.744870464308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.134430590014 -1.330335433273 2.744870464308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.134430590014 -1.330335433273 2.744870464308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.134430590014 -1.330335433273 2.744870464308 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.261786984769 -2.361042917374 4.290169443036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.261786984769 -2.361042917374 4.290169443036 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.134414105006 1.330295026896 2.744885582118 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.134414105006 1.330295026896 2.744885582118 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.134414105006 1.330295026896 2.744885582118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.134414105006 1.330295026896 2.744885582118 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.261765235423 2.360974507867 4.290199678654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.261765235423 2.360974507867 4.290199678654 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.871902647323 2.563768261873 0.549904428082 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.871902647323 2.563768261873 0.549904428082 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.871902647323 2.563768261873 0.549904428082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.871902647323 2.563768261873 0.549904428082 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580212478719 4.592181452937 0.357042758412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580212478719 4.592181452937 0.357042758412 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932561850575 1.457527848162 -1.085141424148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.932561850575 1.457527848162 -1.085141424148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.932561850575 1.457527848162 -1.085141424148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932561850575 1.457527848162 -1.085141424148 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.814301042602 2.186419807282 -3.039764531889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.814301042602 2.186419807282 -3.039764531889 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.772325649929 2.148466163088 -0.344871447208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.772325649929 2.148466163088 -0.344871447208 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932583954802 -1.457489985112 -1.085154652231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.932583954802 -1.457489985112 -1.085154652231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.932583954802 -1.457489985112 -1.085154652231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932583954802 -1.457489985112 -1.085154652231 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.814332309165 -2.186368669699 -3.039783429151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.814332309165 -2.186368669699 -3.039783429151 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.772358821126 -2.148408235683 -0.344892234196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.772358821126 -2.148408235683 -0.344892234196 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542841244406 -0.000016253629 0.620075628575 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542841244406 -0.000016253629 0.620075628575 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542841244406 -0.000016253629 0.620075628575 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542841244406 -0.000016253629 0.620075628575 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.176346791326 1.322215011767 -1.806272254814 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.176346791326 1.322215011767 -1.806272254814 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.176346791326 1.322215011767 -1.806272254814 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.176346791326 1.322215011767 -1.806272254814 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.176347310665 -1.322184590643 -1.806300600706 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.176347310665 -1.322184590643 -1.806300600706 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.176347310665 -1.322184590643 -1.806300600706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.176347310665 -1.322184590643 -1.806300600706 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.518663299906 -0.000015865593 -0.008237523622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.518663299906 -0.000015865593 -0.008237523622 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.557791919633 2.672809716366 -3.187053566139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.557791919633 2.672809716366 -3.187053566139 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.557764623569 -2.672760640945 -3.187087581209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.557764623569 -2.672760640945 -3.187087581209 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.228498530287 -0.000035212625 2.670772412912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.228498530287 -0.000035212625 2.670772412912 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.305520814270 -2.200126367389 -0.460893072863 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.305520814270 -2.200126367389 -0.460893072863 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.305520814270 -2.200126367389 -0.460893072863 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.305520814270 -2.200126367389 -0.460893072863 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.305533178179 2.200119830299 -0.460853388614 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.305533178179 2.200119830299 -0.460853388614 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.305533178179 2.200119830299 -0.460853388614 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.305533178179 2.200119830299 -0.460853388614 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6045323835 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485114806 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08626 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22466 1.23176 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43126 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65743 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02907 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17239 2.19875 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85338 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S -0.00001 -0.00001 0.00005 -0.00007 -0.00019 2 2S -0.00009 -0.00005 0.00017 -0.00048 -0.00101 3 2PX -0.00005 -0.00005 -0.00002 0.00004 -0.00003 4 2PY 0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ 0.00002 0.00001 0.00000 -0.00004 -0.00014 6 3S 0.00089 0.00033 -0.00123 0.00201 0.00438 7 3PX 0.00014 0.00022 0.00029 -0.00110 -0.00154 8 3PY 0.00036 0.00008 -0.00060 0.00031 0.00116 9 3PZ -0.00020 -0.00027 -0.00042 -0.00013 0.00011 10 4XX 0.00004 0.00002 0.00004 -0.00004 -0.00007 11 4YY 0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 13 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 14 4XZ -0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 16 2 H 1S 0.00001 0.00001 0.00001 -0.00010 -0.00014 17 2S 0.00005 0.00000 -0.00016 -0.00016 -0.00019 18 3 C 1S 0.00003 0.00000 -0.00006 -0.00014 -0.00016 19 2S 0.00008 -0.00001 -0.00013 -0.00024 -0.00048 20 2PX -0.00005 -0.00002 0.00009 0.00004 0.00000 21 2PY -0.00001 -0.00002 -0.00002 -0.00005 0.00004 22 2PZ -0.00003 -0.00002 -0.00001 0.00016 0.00016 23 3S -0.00091 0.00014 0.00131 -0.00004 0.00142 24 3PX 0.00006 0.00000 -0.00006 -0.00006 -0.00032 25 3PY -0.00028 0.00002 -0.00025 0.00031 0.00161 26 3PZ 0.00030 -0.00001 -0.00036 -0.00015 0.00004 27 4XX 0.00008 0.00001 -0.00011 -0.00013 -0.00018 28 4YY 0.00005 0.00002 -0.00006 -0.00013 -0.00015 29 4ZZ 0.00004 0.00001 -0.00004 -0.00011 -0.00011 30 4XY 0.00002 -0.00001 0.00002 -0.00006 -0.00008 31 4XZ 0.00001 0.00001 -0.00002 0.00006 0.00005 32 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 33 4 H 1S 0.00003 0.00001 -0.00003 0.00008 0.00000 34 2S -0.00003 -0.00001 -0.00023 -0.00002 0.00006 35 5 C 1S -0.00003 0.00001 -0.00006 -0.00014 0.00016 36 2S -0.00008 0.00000 -0.00013 -0.00024 0.00048 37 2PX 0.00005 -0.00004 0.00009 0.00004 0.00000 38 2PY -0.00001 0.00002 0.00002 0.00005 0.00004 39 2PZ 0.00002 -0.00002 -0.00001 0.00016 -0.00016 40 3S 0.00092 -0.00005 0.00131 -0.00004 -0.00142 41 3PX -0.00006 0.00001 -0.00006 -0.00006 0.00032 42 3PY -0.00028 0.00004 0.00025 -0.00031 0.00161 43 3PZ -0.00030 0.00005 -0.00036 -0.00015 -0.00004 44 4XX -0.00007 0.00003 -0.00011 -0.00013 0.00018 45 4YY -0.00005 0.00003 -0.00006 -0.00013 0.00015 46 4ZZ -0.00004 0.00002 -0.00004 -0.00011 0.00011 47 4XY 0.00002 0.00000 -0.00002 0.00006 -0.00008 48 4XZ -0.00001 0.00001 -0.00002 0.00006 -0.00005 49 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 50 6 H 1S -0.00003 0.00001 -0.00003 0.00008 0.00000 51 2S 0.00003 -0.00001 -0.00023 -0.00002 -0.00006 52 7 C 1S 0.00001 -0.00001 0.00005 -0.00007 0.00019 53 2S 0.00008 -0.00007 0.00017 -0.00048 0.00101 54 2PX 0.00004 -0.00006 -0.00002 0.00004 0.00003 55 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 56 2PZ -0.00001 0.00002 0.00000 -0.00004 0.00014 57 3S -0.00080 0.00050 -0.00123 0.00201 -0.00438 58 3PX -0.00010 0.00024 0.00029 -0.00110 0.00154 59 3PY 0.00033 -0.00015 0.00060 -0.00031 0.00116 60 3PZ 0.00014 -0.00031 -0.00042 -0.00013 -0.00011 61 4XX -0.00004 0.00003 0.00004 -0.00004 0.00007 62 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 63 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 64 4XY 0.00001 -0.00002 -0.00004 0.00010 -0.00017 65 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 66 4YZ -0.00001 0.00002 0.00001 0.00001 -0.00004 67 8 H 1S -0.00001 0.00001 0.00001 -0.00010 0.00014 68 2S -0.00005 0.00001 -0.00016 -0.00016 0.00019 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00004 70 2S -0.00011 0.00009 -0.00005 -0.00012 0.00011 71 2PX 0.00001 0.00000 0.00001 0.00014 -0.00013 72 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 73 2PZ 0.00002 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00082 -0.00058 0.00014 0.00028 0.00031 75 3PX -0.00044 0.00028 -0.00023 -0.00036 0.00039 76 3PY -0.00014 -0.00007 -0.00017 0.00004 -0.00019 77 3PZ 0.00009 -0.00009 0.00008 -0.00035 0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 79 4YY -0.00002 0.00002 -0.00003 -0.00006 0.00005 80 4ZZ -0.00002 0.00002 -0.00001 -0.00003 0.00003 81 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00001 82 4XZ -0.00002 0.00002 -0.00002 0.00002 -0.00001 83 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 84 10 H 1S -0.00006 0.00004 -0.00002 -0.00005 0.00005 85 2S 0.00002 -0.00002 0.00006 -0.00037 0.00027 86 11 H 1S 0.00000 0.00001 0.00001 0.00000 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-0.00231 99 4ZZ 0.00533 100 4XY 0.00729 101 4XZ 0.00598 102 4YZ 0.00733 103 13 H 1S 0.53124 104 2S 0.34273 105 14 H 1S 0.52576 106 2S 0.32935 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70980 110 2PY 0.51692 111 2PZ 0.73152 112 3S 0.46943 113 3PX 0.23153 114 3PY 0.10868 115 3PZ 0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70388 124 2PX 0.59064 125 2PY 0.75213 126 2PZ 0.65204 127 3S 0.49974 128 3PX 0.22993 129 3PY 0.17296 130 3PZ 0.28462 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70388 139 2PX 0.59064 140 2PY 0.75213 141 2PZ 0.65204 142 3S 0.49974 143 3PX 0.22994 144 3PY 0.17296 145 3PZ 0.28462 146 4XX -0.00429 147 4YY 0.00768 148 4ZZ -0.00639 149 4XY 0.01189 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53160 155 2S 0.30282 156 20 H 1S 0.53159 157 2S 0.30282 158 21 H 1S 0.53879 159 2S 0.31008 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91390 163 2PY 0.95083 164 2PZ 1.03256 165 3S 1.02314 166 3PX 0.50562 167 3PY 0.56737 168 3PZ 0.59992 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91390 178 2PY 0.95083 179 2PZ 1.03256 180 3S 1.02314 181 3PX 0.50562 182 3PY 0.56737 183 3PZ 0.59992 184 4XX 0.00218 185 4YY -0.00149 186 4ZZ -0.00786 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034194 0.361981 0.528001 -0.050518 -0.040478 0.005937 2 H 0.361981 0.607345 -0.036893 -0.007364 0.006847 -0.000140 3 C 0.528001 -0.036893 4.882608 0.368951 0.551368 -0.050671 4 H -0.050518 -0.007364 0.368951 0.612711 -0.050671 -0.007235 5 C -0.040478 0.006847 0.551368 -0.050671 4.882614 0.368951 6 H 0.005937 -0.000140 -0.050671 -0.007235 0.368951 0.612711 7 C -0.023547 0.000278 -0.040477 0.005937 0.527998 -0.050518 8 H 0.000278 -0.000004 0.006847 -0.000140 -0.036893 -0.007364 9 C -0.038507 0.005493 -0.029303 -0.000131 -0.024936 0.005176 10 H 0.002020 -0.000179 0.000771 0.000015 0.004050 -0.000175 11 H 0.002073 -0.000119 0.002366 0.000005 -0.006290 -0.000024 12 C 0.365904 -0.051168 -0.024936 0.005176 -0.029303 -0.000131 13 H -0.039162 -0.001365 0.004050 -0.000175 0.000771 0.000015 14 H -0.033026 -0.000898 -0.006290 -0.000024 0.002366 0.000005 15 C 0.000364 -0.000118 -0.000109 -0.000235 -0.000109 -0.000235 16 C -0.012645 0.001638 -0.036078 0.000524 -0.021704 0.000657 17 C 0.159097 -0.014491 -0.021702 0.000657 -0.036079 0.000524 18 H -0.000134 0.000001 0.000462 -0.000005 0.000462 -0.000005 19 H 0.002269 -0.000062 0.001386 0.000013 0.000170 -0.000176 20 H -0.034840 -0.000545 0.000169 -0.000176 0.001386 0.000013 21 H 0.001403 -0.000006 -0.000764 0.001128 -0.000764 0.001128 22 O -0.032975 0.001669 0.003096 0.000094 0.002955 -0.000046 23 O -0.000166 -0.000020 0.002954 -0.000046 0.003096 0.000094 7 8 9 10 11 12 1 C -0.023547 0.000278 -0.038507 0.002020 0.002073 0.365904 2 H 0.000278 -0.000004 0.005493 -0.000179 -0.000119 -0.051168 3 C -0.040477 0.006847 -0.029303 0.000771 0.002366 -0.024936 4 H 0.005937 -0.000140 -0.000131 0.000015 0.000005 0.005176 5 C 0.527998 -0.036893 -0.024936 0.004050 -0.006290 -0.029303 6 H -0.050518 -0.007364 0.005176 -0.000175 -0.000024 -0.000131 7 C 5.034197 0.361981 0.365902 -0.039163 -0.033026 -0.038507 8 H 0.361981 0.607345 -0.051168 -0.001365 -0.000898 0.005493 9 C 0.365902 -0.051168 5.086072 0.359015 0.363286 0.334344 10 H -0.039163 -0.001365 0.359015 0.627275 -0.042683 -0.030678 11 H -0.033026 -0.000898 0.363286 -0.042683 0.608936 -0.035438 12 C -0.038507 0.005493 0.334344 -0.030678 -0.035438 5.086068 13 H 0.002020 -0.000179 -0.030678 -0.012257 0.004905 0.359015 14 H 0.002073 -0.000119 -0.035439 0.004905 -0.011027 0.363287 15 C 0.000364 -0.000118 -0.000034 -0.000011 0.000001 -0.000034 16 C 0.159100 -0.014492 -0.025147 -0.006429 0.002910 -0.012983 17 C -0.012646 0.001638 -0.012983 0.000641 0.000493 -0.025145 18 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 19 H -0.034842 -0.000545 -0.002550 0.008631 -0.000344 0.000142 20 H 0.002269 -0.000062 0.000142 -0.000586 0.000025 -0.002550 21 H 0.001403 -0.000006 -0.000039 -0.000003 0.000002 -0.000039 22 O -0.000166 -0.000020 0.000257 -0.000005 -0.000001 0.000865 23 O -0.032976 0.001669 0.000866 0.000187 -0.000042 0.000257 13 14 15 16 17 18 1 C -0.039162 -0.033026 0.000364 -0.012645 0.159097 -0.000134 2 H -0.001365 -0.000898 -0.000118 0.001638 -0.014491 0.000001 3 C 0.004050 -0.006290 -0.000109 -0.036078 -0.021702 0.000462 4 H -0.000175 -0.000024 -0.000235 0.000524 0.000657 -0.000005 5 C 0.000771 0.002366 -0.000109 -0.021704 -0.036079 0.000462 6 H 0.000015 0.000005 -0.000235 0.000657 0.000524 -0.000005 7 C 0.002020 0.002073 0.000364 0.159100 -0.012646 -0.000134 8 H -0.000179 -0.000119 -0.000118 -0.014492 0.001638 0.000001 9 C -0.030678 -0.035439 -0.000034 -0.025147 -0.012983 0.000005 10 H -0.012257 0.004905 -0.000011 -0.006429 0.000641 0.000000 11 H 0.004905 -0.011027 0.000001 0.002910 0.000493 0.000000 12 C 0.359015 0.363287 -0.000034 -0.012983 -0.025145 0.000005 13 H 0.627275 -0.042683 -0.000011 0.000641 -0.006429 0.000000 14 H -0.042683 0.608937 0.000001 0.000493 0.002910 0.000000 15 C -0.000011 0.000001 4.669255 -0.053339 -0.053338 0.355661 16 C 0.000641 0.000493 -0.053339 4.932015 0.471493 0.004158 17 C -0.006429 0.002910 -0.053338 0.471493 4.932012 0.004158 18 H 0.000000 0.000000 0.355661 0.004158 0.004158 0.620092 19 H -0.000586 0.000025 0.005552 0.367983 -0.040673 0.000066 20 H 0.008630 -0.000344 0.005552 -0.040673 0.367983 0.000066 21 H -0.000003 0.000002 0.361531 0.003749 0.003750 -0.059681 22 O 0.000187 -0.000042 0.250639 -0.036305 0.226596 -0.037544 23 O -0.000005 -0.000001 0.250640 0.226595 -0.036305 -0.037544 19 20 21 22 23 1 C 0.002269 -0.034840 0.001403 -0.032975 -0.000166 2 H -0.000062 -0.000545 -0.000006 0.001669 -0.000020 3 C 0.001386 0.000169 -0.000764 0.003096 0.002954 4 H 0.000013 -0.000176 0.001128 0.000094 -0.000046 5 C 0.000170 0.001386 -0.000764 0.002955 0.003096 6 H -0.000176 0.000013 0.001128 -0.000046 0.000094 7 C -0.034842 0.002269 0.001403 -0.000166 -0.032976 8 H -0.000545 -0.000062 -0.000006 -0.000020 0.001669 9 C -0.002550 0.000142 -0.000039 0.000257 0.000866 10 H 0.008631 -0.000586 -0.000003 -0.000005 0.000187 11 H -0.000344 0.000025 0.000002 -0.000001 -0.000042 12 C 0.000142 -0.002550 -0.000039 0.000865 0.000257 13 H -0.000586 0.008630 -0.000003 0.000187 -0.000005 14 H 0.000025 -0.000344 0.000002 -0.000042 -0.000001 15 C 0.005552 0.005552 0.361531 0.250639 0.250640 16 C 0.367983 -0.040673 0.003749 -0.036305 0.226595 17 C -0.040673 0.367983 0.003750 0.226596 -0.036305 18 H 0.000066 0.000066 -0.059681 -0.037544 -0.037544 19 H 0.562668 -0.001619 -0.000345 0.002058 -0.034809 20 H -0.001619 0.562667 -0.000345 -0.034809 0.002058 21 H -0.000345 -0.000345 0.626088 -0.044659 -0.044659 22 O 0.002058 -0.034809 -0.044659 8.234602 -0.040873 23 O -0.034809 0.002058 -0.044659 -0.040873 8.234605 Mulliken charges: 1 1 C -0.157521 2 H 0.128118 3 C -0.105806 4 H 0.121508 5 C -0.105807 6 H 0.121508 7 C -0.157521 8 H 0.128118 9 C -0.269644 10 H 0.126025 11 H 0.144888 12 C -0.269645 13 H 0.126025 14 H 0.144888 15 C 0.208129 16 C 0.087837 17 C 0.087839 18 H 0.149910 19 H 0.165587 20 H 0.165587 21 H 0.151126 22 O -0.495575 23 O -0.495576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029403 3 C 0.015702 5 C 0.015701 7 C -0.029403 9 C 0.001269 12 C 0.001268 15 C 0.509165 16 C 0.253424 17 C 0.253427 22 O -0.495575 23 O -0.495576 Electronic spatial extent (au): = 1410.8918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2821 ZZ= -62.7803 XY= 0.0000 XZ= -3.8735 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7196 ZZ= 1.7822 XY= 0.0000 XZ= -3.8735 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3729 YYY= 0.0001 ZZZ= -3.1491 XYY= 4.3875 XXY= -0.0001 XXZ= 2.3017 XZZ= -9.8003 YZZ= -0.0001 YYZ= -2.9593 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6921 YYYY= -455.1779 ZZZZ= -374.2081 XXXY= 0.0006 XXXZ= -9.5872 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -10.5890 ZZZY= 0.0001 XXYY= -266.3778 XXZZ= -239.5872 YYZZ= -133.3011 XXYZ= -0.0001 YYXZ= -2.6226 ZZXY= 0.0000 N-N= 6.586045323835D+02 E-N=-2.482278125069D+03 KE= 4.957891455485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163906 29.027118 2 O -19.163903 29.027160 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187132 15.881941 7 O -10.187126 15.889058 8 O -10.186834 15.885226 9 O -10.186668 15.891346 10 O -10.168969 15.876888 11 O -10.168460 15.886274 12 O -1.082301 2.281190 13 O -0.993388 2.765546 14 O -0.837185 1.387764 15 O -0.757764 1.701610 16 O -0.738129 1.479144 17 O -0.733938 1.508609 18 O -0.638594 1.878891 19 O -0.608260 1.658031 20 O -0.605051 1.474638 21 O -0.588937 1.404262 22 O -0.528068 1.220382 23 O -0.500991 1.094777 24 O -0.491874 1.131463 25 O -0.473672 1.379833 26 O -0.455840 1.073749 27 O -0.443115 1.579163 28 O -0.425375 1.499267 29 O -0.410447 1.463108 30 O -0.399141 1.225080 31 O -0.392706 1.412508 32 O -0.383717 1.619352 33 O -0.360427 1.477996 34 O -0.355801 1.406794 35 O -0.342290 2.176058 36 O -0.331821 1.831809 37 O -0.323119 1.599424 38 O -0.319421 1.390266 39 O -0.273359 1.543142 40 O -0.198836 1.477036 41 O -0.186867 1.722649 42 V 0.005917 1.530622 43 V 0.019105 1.559273 44 V 0.078060 0.905452 45 V 0.101099 1.301760 46 V 0.106975 1.765946 47 V 0.113311 0.960002 48 V 0.129692 1.412739 49 V 0.136533 1.020815 50 V 0.141428 1.650662 51 V 0.145591 1.326929 52 V 0.165783 1.506860 53 V 0.171158 1.265985 54 V 0.177467 2.081889 55 V 0.186044 1.325550 56 V 0.193995 1.257335 57 V 0.201053 1.189931 58 V 0.204919 1.857547 59 V 0.242647 1.294875 60 V 0.243553 1.344159 61 V 0.246196 1.479931 62 V 0.309020 1.659786 63 V 0.313266 1.479138 64 V 0.327754 1.969937 65 V 0.360820 2.360604 66 V 0.434736 1.985496 67 V 0.467523 1.773563 68 V 0.477476 1.914354 69 V 0.497649 1.773048 70 V 0.506208 2.037225 71 V 0.524942 2.185383 72 V 0.535788 2.539172 73 V 0.537507 1.838529 74 V 0.567297 1.920573 75 V 0.568551 2.043419 76 V 0.577415 1.970500 77 V 0.583393 2.334116 78 V 0.604432 2.045923 79 V 0.641476 2.022155 80 V 0.652260 2.614648 81 V 0.659470 2.489380 82 V 0.688220 2.482712 83 V 0.702203 2.264457 84 V 0.726608 2.406913 85 V 0.744898 2.523343 86 V 0.774377 2.631120 87 V 0.775895 2.353947 88 V 0.801064 2.692998 89 V 0.816251 2.476586 90 V 0.837224 2.554414 91 V 0.837933 2.585393 92 V 0.848576 2.554620 93 V 0.848778 2.770751 94 V 0.863252 2.746139 95 V 0.864887 2.527267 96 V 0.880510 2.371598 97 V 0.884232 2.798272 98 V 0.892385 2.699380 99 V 0.893262 2.452093 100 V 0.907813 2.747452 101 V 0.938228 2.572215 102 V 0.944827 2.524420 103 V 0.954401 2.755067 104 V 0.962559 2.530187 105 V 0.982516 2.441549 106 V 1.029855 2.690026 107 V 1.064493 2.450772 108 V 1.086256 2.994057 109 V 1.122035 2.877237 110 V 1.144938 2.503248 111 V 1.147211 2.553981 112 V 1.196593 2.585870 113 V 1.224662 2.451410 114 V 1.231761 2.877049 115 V 1.245494 2.478243 116 V 1.297427 2.511401 117 V 1.344887 2.607504 118 V 1.374638 3.124206 119 V 1.431257 2.578130 120 V 1.440111 2.656699 121 V 1.463589 2.576140 122 V 1.476322 2.705515 123 V 1.480438 2.654422 124 V 1.543892 2.793774 125 V 1.580754 2.915869 126 V 1.633084 2.802586 127 V 1.652829 2.866694 128 V 1.657431 2.802536 129 V 1.710519 2.860734 130 V 1.726725 2.975189 131 V 1.756304 2.871166 132 V 1.763782 3.101074 133 V 1.787083 3.000122 134 V 1.854158 3.079459 135 V 1.867185 3.244076 136 V 1.890514 3.359358 137 V 1.904241 3.244846 138 V 1.937031 3.850745 139 V 1.971096 3.351420 140 V 1.985207 3.390080 141 V 1.994309 3.626911 142 V 2.017003 3.348433 143 V 2.027822 3.710606 144 V 2.029066 3.573592 145 V 2.070528 3.515232 146 V 2.094935 3.415740 147 V 2.120241 3.509918 148 V 2.152110 3.660091 149 V 2.172387 3.668677 150 V 2.198746 3.524773 151 V 2.241597 3.550229 152 V 2.248875 3.642914 153 V 2.288162 3.667017 154 V 2.297458 3.636181 155 V 2.319308 3.622389 156 V 2.328102 3.671571 157 V 2.367141 3.732951 158 V 2.407000 3.698378 159 V 2.410554 3.830581 160 V 2.447953 3.862731 161 V 2.458519 3.838726 162 V 2.462207 3.861126 163 V 2.515032 3.921318 164 V 2.548409 4.010362 165 V 2.594703 4.321075 166 V 2.632902 4.380361 167 V 2.658537 4.255581 168 V 2.685530 4.264801 169 V 2.695448 4.394490 170 V 2.700885 4.328799 171 V 2.735172 4.248741 172 V 2.755514 4.280752 173 V 2.839758 4.447434 174 V 2.853376 4.627051 175 V 2.869586 4.634593 176 V 2.939312 4.756077 177 V 3.125338 4.954458 178 V 3.133002 4.821324 179 V 4.016004 10.859659 180 V 4.118483 10.602737 181 V 4.151373 10.153213 182 V 4.247217 10.260337 183 V 4.287171 10.375054 184 V 4.389991 10.568911 185 V 4.421298 10.507640 186 V 4.464736 10.424740 187 V 4.521900 10.546737 188 V 4.645706 10.712808 189 V 4.892649 11.636378 Total kinetic energy from orbitals= 4.957891455485D+02 1|1| IMPERIAL COLLEGE-CHWS-112|SP|RB3LYP|6-31G(d)|C9H12O2|SB6014|10-No v-2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||EX2_MOSIRCTS_ENDO_2||0,1|C,0,1.06557375,0.94262298,0. |H,0,0.91122275,-0.13076502,-0.102077|C,0,0.67529875,1.59533198,1.1615 38|H,0,0.21351575,1.04990498,1.979275|C,0,0.67528975,3.00327698,1.1615 46|H,0,0.21350375,3.54868898,1.979291|C,0,1.06555175,3.65600298,0.0000 12|H,0,0.91119575,4.72939298,-0.102046|C,0,2.15600575,3.07060598,-0.86 5217|H,0,2.09342475,3.45631898,-1.899559|H,0,3.12956675,3.43623498,-0. 473483|C,0,2.15601775,1.52804498,-0.865224|H,0,2.09344175,1.14233898,- 1.899569|H,0,3.12958475,1.16242698,-0.473494|C,0,-2.32898425,2.2993059 8,0.037145|C,0,-0.54751225,2.99900098,-1.246823|C,0,-0.54751225,1.5996 4498,-1.246838|H,0,-3.37454425,2.29930598,-0.295344|H,0,-0.22018725,3. 71370498,-1.977501|H,0,-0.22017225,0.88495098,-1.977519|H,0,-2.1626412 5,2.29929598,1.122327|O,0,-1.67422225,1.13505798,-0.534879|O,0,-1.6742 2925,3.46356798,-0.534858||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 4851148|RMSD=3.379e-009|Dipole=0.1722772,0.,-0.2614615|Quadrupole=-0.0 465459,-1.2784822,1.3250282,0.0000373,-2.8798371,-0.0000333|PG=C01 [X( C9H12O2)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 10 13:47:59 2017.