Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\CP2215_endo_reactants_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop =full ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.72524 -0.6869 0. C -0.923 -0.03751 -1.08801 C -0.92344 1.50554 -1.0884 C -1.72498 2.15502 0.00008 C -2.4003 1.46502 0.93097 C -2.40056 0.00316 0.93083 H -1.72164 -1.77556 -0.01715 H 0.12445 -0.40026 -1.01419 H 0.12388 1.8689 -1.01589 H -1.72101 3.24368 -0.01687 H -2.97298 1.95948 1.71243 H -2.97365 -0.49123 1.71203 H -1.29593 -0.40322 -2.06738 H -1.29765 1.87057 -2.06754 C -5.78999 0.73406 -0.28673 C -4.47135 0.06137 -2.03244 C -4.47139 1.40683 -2.03244 H -5.35833 0.73407 0.72329 H -4.01622 -0.7155 -2.60561 H -4.01633 2.18373 -2.60563 H -6.88458 0.73403 -0.35584 O -5.28517 1.90094 -1.0013 O -5.28511 -0.43279 -1.0013 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725240 -0.686901 0.000000 2 6 0 -0.923005 -0.037509 -1.088013 3 6 0 -0.923443 1.505543 -1.088396 4 6 0 -1.724982 2.155017 0.000082 5 6 0 -2.400297 1.465022 0.930970 6 6 0 -2.400561 0.003163 0.930832 7 1 0 -1.721645 -1.775563 -0.017151 8 1 0 0.124447 -0.400256 -1.014190 9 1 0 0.123880 1.868901 -1.015887 10 1 0 -1.721007 3.243682 -0.016870 11 1 0 -2.972981 1.959477 1.712425 12 1 0 -2.973651 -0.491234 1.712027 13 1 0 -1.295935 -0.403217 -2.067380 14 1 0 -1.297647 1.870573 -2.067540 15 6 0 -5.789987 0.734059 -0.286731 16 6 0 -4.471346 0.061367 -2.032442 17 6 0 -4.471389 1.406831 -2.032443 18 1 0 -5.358326 0.734070 0.723294 19 1 0 -4.016220 -0.715500 -2.605611 20 1 0 -4.016334 2.183729 -2.605626 21 1 0 -6.884583 0.734027 -0.355844 22 8 0 -5.285174 1.900941 -1.001298 23 8 0 -5.285107 -0.432793 -1.001303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499688 0.000000 3 C 2.575713 1.543052 0.000000 4 C 2.841918 2.575711 1.499689 0.000000 5 C 2.439914 2.918267 2.502115 1.341155 0.000000 6 C 1.341154 2.502111 2.918271 2.439914 1.461859 7 H 1.088803 2.192123 3.542647 3.930619 3.443965 8 H 2.128870 1.110941 2.176155 3.313390 3.692864 9 H 3.314121 2.176136 1.110933 2.128931 3.213229 10 H 3.930621 3.542650 2.192123 1.088804 2.126844 11 H 3.390070 4.004099 3.500180 2.127876 1.087715 12 H 2.127875 3.500177 4.004103 3.390070 2.183053 13 H 2.130455 1.109945 2.177275 3.317083 3.701356 14 H 3.316358 2.177293 1.109954 2.130395 3.220461 15 C 4.315497 4.992483 4.992104 4.315744 3.675201 16 C 3.497402 3.673207 3.945185 4.007124 3.878312 17 C 4.006978 3.945769 3.672722 3.497669 3.615885 18 H 3.967572 4.852653 4.852379 3.967785 3.054072 19 H 3.469671 3.511517 4.098810 4.503252 4.457947 20 H 4.503212 4.099479 3.511111 3.469990 3.954191 21 H 5.363253 6.055721 6.055333 5.363523 4.722189 22 O 4.513608 4.774267 4.380482 3.707059 3.499457 23 O 3.706728 4.380833 4.773766 4.513759 3.956957 6 7 8 9 10 6 C 0.000000 7 H 2.126844 0.000000 8 H 3.212713 2.508707 0.000000 9 H 3.693710 4.205420 2.269158 0.000000 10 H 3.443965 5.019245 4.204597 2.508319 0.000000 11 H 2.183052 4.302069 4.753612 4.128249 2.491402 12 H 1.087716 2.491401 4.127802 4.754624 4.302069 13 H 3.220965 2.503598 1.768249 2.878200 4.205372 14 H 3.700523 4.204542 2.878986 1.768252 2.503979 15 C 3.674898 4.787722 6.066003 6.065753 4.788281 16 C 3.615596 3.872540 4.729825 5.041494 4.664121 17 C 3.878094 4.663703 5.042233 4.728995 3.873133 18 H 3.053796 4.480175 5.862282 5.862352 4.480634 19 H 3.953892 3.617863 4.447148 5.132911 5.257823 20 H 4.457816 5.257546 5.133782 4.446095 3.618520 21 H 4.721880 5.750538 7.130675 7.130368 5.751155 22 O 3.956726 5.213824 5.878748 5.409169 3.933871 23 O 3.499115 3.933173 5.409667 5.878363 5.214248 11 12 13 14 15 11 H 0.000000 12 H 2.450711 0.000000 13 H 4.762534 4.135988 0.000000 14 H 4.135551 4.761538 2.273791 0.000000 15 C 3.665214 3.664441 4.965945 4.964279 0.000000 16 C 4.457796 4.070566 3.209407 3.653330 2.288850 17 C 4.071201 4.457233 3.655271 3.207636 2.288850 18 H 2.858299 2.857558 5.058093 5.056630 1.098400 19 H 5.185488 4.447386 2.790549 3.790506 3.259551 20 H 4.447970 5.185050 3.792436 2.789061 3.259549 21 H 4.591306 4.590506 5.954466 5.952772 1.096776 22 O 3.565663 4.292758 4.728605 4.127731 1.458443 23 O 4.293391 3.564885 4.129272 4.726753 1.458445 16 17 18 19 20 16 C 0.000000 17 C 1.345464 0.000000 18 H 2.972094 2.972095 0.000000 19 H 1.067326 2.244992 3.870931 0.000000 20 H 2.244994 1.067326 3.870938 2.899229 0.000000 21 H 3.014493 3.014491 1.869224 3.923020 3.923010 22 O 2.260444 1.403442 2.083544 3.321118 2.064895 23 O 1.403442 2.260443 2.083546 2.064897 3.321118 21 22 23 21 H 0.000000 22 O 2.082404 0.000000 23 O 2.082405 2.333734 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 1.602354 -1.420957 0.344758 2 6 0 2.193912 -0.771554 -0.870724 3 6 0 2.193400 0.771498 -0.871013 4 6 0 1.602601 1.420961 0.344808 5 6 0 1.107356 0.730956 1.382749 6 6 0 1.107082 -0.730903 1.382653 7 1 0 1.602786 -2.509619 0.327234 8 1 0 3.237380 -1.134293 -0.988133 9 1 0 3.236498 1.134864 -0.989687 10 1 0 1.603427 2.509626 0.327422 11 1 0 0.685923 1.225404 2.255126 12 1 0 0.685210 -1.225307 2.254842 13 1 0 1.649517 -1.137261 -1.766197 14 1 0 1.647787 1.136529 -1.766031 15 6 0 -2.446981 -0.000029 0.800127 16 6 0 -1.466879 -0.672704 -1.155824 17 6 0 -1.466932 0.672760 -1.155810 18 1 0 -1.839266 -0.000019 1.715093 19 1 0 -1.123270 -1.449565 -1.802047 20 1 0 -1.123406 1.449664 -1.802026 21 1 0 -3.535955 -0.000070 0.930717 22 8 0 -2.080173 1.166860 0.005849 23 8 0 -2.080090 -1.166874 0.005819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7388561 0.7713031 0.7488495 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.028009427421 -2.685220149381 0.651498844550 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 3.028009427421 -2.685220149381 0.651498844550 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 3.028009427421 -2.685220149381 0.651498844550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.028009427421 -2.685220149381 0.651498844550 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.145892495576 -1.458026352224 -1.645430317400 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 C2 Shell 6 SP 3 bf 17 - 20 4.145892495576 -1.458026352224 -1.645430317400 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 C2 Shell 7 SP 1 bf 21 - 24 4.145892495576 -1.458026352224 -1.645430317400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.145892495576 -1.458026352224 -1.645430317400 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.144925869144 1.457919332603 -1.645975972258 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 10 SP 3 bf 32 - 35 4.144925869144 1.457919332603 -1.645975972258 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 11 SP 1 bf 36 - 39 4.144925869144 1.457919332603 -1.645975972258 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.144925869144 1.457919332603 -1.645975972258 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.028477640995 2.685226565882 0.651592185806 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 C4 Shell 14 SP 3 bf 47 - 50 3.028477640995 2.685226565882 0.651592185806 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 C4 Shell 15 SP 1 bf 51 - 54 3.028477640995 2.685226565882 0.651592185806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.028477640995 2.685226565882 0.651592185806 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.092599008263 1.381307388687 2.613016603203 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 18 SP 3 bf 62 - 65 2.092599008263 1.381307388687 2.613016603203 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 19 SP 1 bf 66 - 69 2.092599008263 1.381307388687 2.613016603203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.092599008263 1.381307388687 2.613016603203 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.092081336430 -1.381205769126 2.612835523989 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 C6 Shell 22 SP 3 bf 77 - 80 2.092081336430 -1.381205769126 2.612835523989 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 C6 Shell 23 SP 1 bf 81 - 84 2.092081336430 -1.381205769126 2.612835523989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.092081336430 -1.381205769126 2.612835523989 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 3.028826145134 -4.742492993500 0.618382253591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 3.028826145134 -4.742492993500 0.618382253591 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 6.117762360132 -2.143503172964 -1.867300920238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 6.117762360132 -2.143503172964 -1.867300920238 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.116095519761 2.144582113590 -1.870236749858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.116095519761 2.144582113590 -1.870236749858 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.030038604238 4.742505457692 0.618737671408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.030038604238 4.742505457692 0.618737671408 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.296206520419 2.315677064351 4.261569633905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.296206520419 2.315677064351 4.261569633905 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.294858916474 -2.315495563639 4.261034322523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.294858916474 -2.315495563639 4.261034322523 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.117134924438 -2.149112593780 -3.337628305670 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 3.117134924438 -2.149112593780 -3.337628305670 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.113867050780 2.147727764433 -3.337315268188 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 3.113867050780 2.147727764433 -3.337315268188 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.624124701229 -0.000055690498 1.512020642699 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 -4.624124701229 -0.000055690498 1.512020642699 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 -4.624124701229 -0.000055690498 1.512020642699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.624124701229 -0.000055690498 1.512020642699 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -2.772000476317 -1.271225538526 -2.184191533750 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 -2.772000476317 -1.271225538526 -2.184191533750 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 -2.772000476317 -1.271225538526 -2.184191533750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -2.772000476317 -1.271225538526 -2.184191533750 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -2.772099361840 1.271332942366 -2.184164735604 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 -2.772099361840 1.271332942366 -2.184164735604 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 -2.772099361840 1.271332942366 -2.184164735604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -2.772099361840 1.271332942366 -2.184164735604 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -3.475708521858 -0.000035951325 3.241056428523 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 -3.475708521858 -0.000035951325 3.241056428523 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -2.122672282585 -2.739279967749 -3.405376035889 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 -2.122672282585 -2.739279967749 -3.405376035889 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -2.122929429076 2.739468836890 -3.405334845801 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 -2.122929429076 2.739468836890 -3.405334845801 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.681986239531 -0.000132593062 1.758801005658 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 -6.681986239531 -0.000132593062 1.758801005658 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.930956370331 2.205045014144 0.011053408829 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 -3.930956370331 2.205045014144 0.011053408829 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 -3.930956370331 2.205045014144 0.011053408829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.930956370331 2.205045014144 0.011053408829 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.930801254541 -2.205073111599 0.010997011499 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 -3.930801254541 -2.205073111599 0.010997011499 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 -3.930801254541 -2.205073111599 0.010997011499 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.930801254541 -2.205073111599 0.010997011499 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 609.9059294311 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= 9.65D-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=164757679. 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) = -500.519452983 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.16769 -19.16768 -10.28979 -10.23151 -10.23071 Alpha occ. eigenvalues -- -10.18733 -10.18714 -10.17945 -10.17944 -10.17583 Alpha occ. eigenvalues -- -10.17550 -1.08450 -0.99523 -0.82784 -0.75963 Alpha occ. eigenvalues -- -0.73684 -0.73547 -0.64064 -0.61347 -0.60681 Alpha occ. eigenvalues -- -0.58521 -0.52902 -0.49953 -0.49466 -0.46635 Alpha occ. eigenvalues -- -0.45219 -0.44223 -0.43043 -0.42092 -0.40666 Alpha occ. eigenvalues -- -0.38429 -0.38099 -0.36096 -0.34974 -0.34417 Alpha occ. eigenvalues -- -0.33377 -0.32714 -0.31520 -0.30055 -0.19834 Alpha occ. eigenvalues -- -0.18601 Alpha virt. eigenvalues -- -0.01744 0.04175 0.07923 0.10451 0.10503 Alpha virt. eigenvalues -- 0.10896 0.11655 0.13039 0.13416 0.13626 Alpha virt. eigenvalues -- 0.16073 0.16097 0.16915 0.17952 0.18984 Alpha virt. eigenvalues -- 0.19721 0.19852 0.23687 0.24333 0.25644 Alpha virt. eigenvalues -- 0.27592 0.32935 0.34986 0.39116 0.42364 Alpha virt. eigenvalues -- 0.45995 0.48656 0.49536 0.50612 0.52958 Alpha virt. eigenvalues -- 0.53762 0.53824 0.54369 0.56005 0.58671 Alpha virt. eigenvalues -- 0.59202 0.60555 0.60874 0.63022 0.64589 Alpha virt. eigenvalues -- 0.67250 0.68325 0.70194 0.70603 0.73042 Alpha virt. eigenvalues -- 0.74673 0.76355 0.78517 0.81307 0.82482 Alpha virt. eigenvalues -- 0.82522 0.82915 0.85256 0.85963 0.87152 Alpha virt. eigenvalues -- 0.88345 0.88442 0.91356 0.91861 0.93568 Alpha virt. eigenvalues -- 0.93864 0.94984 0.95105 0.95647 0.95685 Alpha virt. eigenvalues -- 0.99471 1.03012 1.06462 1.07819 1.08334 Alpha virt. eigenvalues -- 1.09623 1.15870 1.18475 1.20816 1.21571 Alpha virt. eigenvalues -- 1.22164 1.27301 1.33768 1.37116 1.41050 Alpha virt. eigenvalues -- 1.41809 1.45806 1.46878 1.49862 1.50835 Alpha virt. eigenvalues -- 1.51966 1.56488 1.58500 1.69957 1.70037 Alpha virt. eigenvalues -- 1.71051 1.74761 1.84331 1.84735 1.87773 Alpha virt. eigenvalues -- 1.89283 1.89897 1.90685 1.92091 1.92262 Alpha virt. eigenvalues -- 1.94925 1.99121 2.00659 2.02299 2.05112 Alpha virt. eigenvalues -- 2.05603 2.13458 2.15736 2.18081 2.18304 Alpha virt. eigenvalues -- 2.19754 2.20478 2.23552 2.24033 2.27750 Alpha virt. eigenvalues -- 2.34235 2.35714 2.37021 2.39584 2.44231 Alpha virt. eigenvalues -- 2.49683 2.52679 2.55886 2.56440 2.59805 Alpha virt. eigenvalues -- 2.64431 2.67149 2.68113 2.71400 2.71781 Alpha virt. eigenvalues -- 2.73258 2.77632 2.83859 2.88269 2.98723 Alpha virt. eigenvalues -- 3.10312 3.23434 3.93410 3.99714 4.10402 Alpha virt. eigenvalues -- 4.16756 4.19043 4.20086 4.31144 4.36429 Alpha virt. eigenvalues -- 4.40167 4.41824 4.68761 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16769 -19.16768 -10.28979 -10.23151 -10.23071 1 1 C 1S -0.00001 0.00000 0.00002 -0.00008 0.00009 2 2S -0.00005 -0.00001 0.00005 -0.00007 0.00010 3 2PX 0.00000 0.00000 -0.00001 0.00009 -0.00009 4 2PY -0.00001 0.00000 0.00001 -0.00003 0.00006 5 2PZ 0.00001 0.00001 -0.00001 0.00003 -0.00003 6 3S 0.00051 0.00006 -0.00051 0.00039 -0.00025 7 3PX -0.00008 0.00000 0.00012 -0.00015 0.00012 8 3PY 0.00022 -0.00001 -0.00020 0.00004 -0.00004 9 3PZ 0.00001 0.00001 -0.00016 -0.00007 0.00004 10 4XX -0.00001 0.00000 0.00002 -0.00007 0.00010 11 4YY -0.00001 -0.00001 0.00002 -0.00008 0.00009 12 4ZZ -0.00002 0.00000 0.00001 -0.00006 0.00007 13 4XY 0.00000 0.00000 0.00001 -0.00001 0.00001 14 4XZ -0.00001 0.00000 0.00001 -0.00002 0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 16 2 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00003 17 2S 0.00003 0.00000 -0.00001 0.00002 0.00003 18 2PX 0.00001 0.00001 -0.00001 0.00008 -0.00006 19 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 20 2PZ -0.00001 0.00000 0.00001 -0.00001 0.00002 21 3S -0.00026 0.00003 0.00004 -0.00024 -0.00006 22 3PX 0.00004 -0.00003 -0.00001 -0.00014 0.00024 23 3PY -0.00007 0.00001 0.00004 0.00008 -0.00018 24 3PZ -0.00010 -0.00001 0.00005 -0.00002 -0.00001 25 4XX 0.00000 0.00000 0.00000 -0.00003 0.00004 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00001 29 4XZ 0.00001 0.00000 -0.00001 0.00002 -0.00001 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 32 2S -0.00003 0.00001 -0.00001 0.00002 -0.00003 33 2PX -0.00001 0.00001 -0.00001 0.00008 0.00006 34 2PY 0.00000 0.00000 0.00001 0.00002 0.00001 35 2PZ 0.00001 0.00000 0.00001 -0.00001 -0.00002 36 3S 0.00026 -0.00007 0.00004 -0.00023 0.00006 37 3PX -0.00005 -0.00001 -0.00001 -0.00014 -0.00024 38 3PY -0.00007 0.00002 -0.00004 -0.00008 -0.00018 39 3PZ 0.00009 -0.00005 0.00005 -0.00002 0.00001 40 4XX 0.00000 0.00000 0.00000 -0.00003 -0.00004 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00001 0.00001 -0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00002 0.00001 44 4XZ 0.00000 0.00000 -0.00001 0.00002 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 46 4 C 1S 0.00001 -0.00001 0.00002 -0.00008 -0.00009 47 2S 0.00004 -0.00003 0.00005 -0.00007 -0.00010 48 2PX 0.00000 0.00000 -0.00001 0.00009 0.00009 49 2PY 0.00000 0.00000 -0.00001 0.00003 0.00006 50 2PZ -0.00001 0.00001 -0.00001 0.00003 0.00003 51 3S -0.00045 0.00024 -0.00051 0.00039 0.00025 52 3PX 0.00007 -0.00003 0.00012 -0.00015 -0.00012 53 3PY 0.00021 -0.00007 0.00020 -0.00004 -0.00004 54 3PZ -0.00001 0.00002 -0.00016 -0.00007 -0.00004 55 4XX 0.00001 -0.00001 0.00002 -0.00007 -0.00010 56 4YY 0.00001 -0.00001 0.00002 -0.00008 -0.00009 57 4ZZ 0.00001 -0.00001 0.00001 -0.00006 -0.00007 58 4XY -0.00001 0.00000 -0.00001 0.00001 0.00001 59 4XZ 0.00001 -0.00001 0.00001 -0.00002 -0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 61 5 C 1S -0.00001 0.00000 -0.00003 -0.00005 -0.00008 62 2S -0.00004 0.00001 -0.00006 -0.00002 -0.00012 63 2PX 0.00003 -0.00001 0.00003 0.00004 0.00004 64 2PY 0.00000 0.00002 0.00000 0.00000 -0.00001 65 2PZ 0.00001 0.00000 0.00000 0.00006 0.00007 66 3S 0.00049 -0.00020 0.00065 0.00002 0.00076 67 3PX -0.00002 -0.00001 0.00003 -0.00003 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0.00003 186 4ZZ 0.00000 -0.00011 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00088 172 4XY 0.00000 0.00141 173 4XZ 0.00000 0.00000 0.00050 174 4YZ 0.00000 0.00000 0.00000 0.00154 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07593 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04183 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00000 0.00000 -0.04104 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00042 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00043 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00055 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50727 177 2PX 0.00000 0.76891 178 2PY 0.00000 0.00000 0.65656 179 2PZ 0.00000 0.00000 0.00000 0.59378 180 3S 0.45306 0.00000 0.00000 0.00000 0.73938 181 3PX 0.00000 0.26709 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21215 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.17207 0.00000 184 4XX -0.00466 0.00000 0.00000 0.00000 -0.00633 185 4YY -0.00413 0.00000 0.00000 0.00000 -0.01142 186 4ZZ 0.00019 0.00000 0.00000 0.00000 -0.00046 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.37640 182 3PY 0.00000 0.27397 183 3PZ 0.00000 0.00000 0.20590 184 4XX 0.00000 0.00000 0.00000 0.00069 185 4YY 0.00000 0.00000 0.00000 -0.00008 0.00288 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00009 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00088 187 4XY 0.00000 0.00141 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00154 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.70874 3 2PX 0.59977 4 2PY 0.73979 5 2PZ 0.71400 6 3S 0.52485 7 3PX 0.37265 8 3PY 0.22628 9 3PZ 0.21937 10 4XX -0.01925 11 4YY 0.01429 12 4ZZ -0.00327 13 4XY 0.00301 14 4XZ 0.00617 15 4YZ 0.00801 16 2 C 1S 1.99214 17 2S 0.67993 18 2PX 0.71005 19 2PY 0.69112 20 2PZ 0.70746 21 3S 0.59238 22 3PX 0.33003 23 3PY 0.26286 24 3PZ 0.31077 25 4XX 0.00500 26 4YY -0.00210 27 4ZZ 0.00144 28 4XY 0.00708 29 4XZ 0.00711 30 4YZ 0.00801 31 3 C 1S 1.99214 32 2S 0.67993 33 2PX 0.71006 34 2PY 0.69112 35 2PZ 0.70746 36 3S 0.59237 37 3PX 0.33000 38 3PY 0.26286 39 3PZ 0.31080 40 4XX 0.00499 41 4YY -0.00210 42 4ZZ 0.00143 43 4XY 0.00709 44 4XZ 0.00713 45 4YZ 0.00800 46 4 C 1S 1.99192 47 2S 0.70874 48 2PX 0.59971 49 2PY 0.73979 50 2PZ 0.71406 51 3S 0.52485 52 3PX 0.37274 53 3PY 0.22628 54 3PZ 0.21929 55 4XX -0.01926 56 4YY 0.01429 57 4ZZ -0.00326 58 4XY 0.00300 59 4XZ 0.00617 60 4YZ 0.00801 61 5 C 1S 1.99189 62 2S 0.70843 63 2PX 0.61161 64 2PY 0.73646 65 2PZ 0.72764 66 3S 0.49938 67 3PX 0.39137 68 3PY 0.19321 69 3PZ 0.24473 70 4XX -0.01848 71 4YY 0.00185 72 4ZZ 0.00373 73 4XY 0.00658 74 4XZ 0.00512 75 4YZ 0.01086 76 6 C 1S 1.99189 77 2S 0.70843 78 2PX 0.61165 79 2PY 0.73646 80 2PZ 0.72760 81 3S 0.49938 82 3PX 0.39135 83 3PY 0.19321 84 3PZ 0.24476 85 4XX -0.01847 86 4YY 0.00185 87 4ZZ 0.00372 88 4XY 0.00659 89 4XZ 0.00512 90 4YZ 0.01085 91 7 H 1S 0.53332 92 2S 0.34428 93 8 H 1S 0.52585 94 2S 0.32960 95 9 H 1S 0.52585 96 2S 0.32962 97 10 H 1S 0.53332 98 2S 0.34428 99 11 H 1S 0.53428 100 2S 0.34585 101 12 H 1S 0.53428 102 2S 0.34585 103 13 H 1S 0.52696 104 2S 0.33464 105 14 H 1S 0.52695 106 2S 0.33464 107 15 C 1S 1.99199 108 2S 0.71479 109 2PX 0.76605 110 2PY 0.51528 111 2PZ 0.67472 112 3S 0.47393 113 3PX 0.27239 114 3PY 0.10718 115 3PZ 0.20377 116 4XX 0.01359 117 4YY 0.00067 118 4ZZ 0.00701 119 4XY 0.01161 120 4XZ 0.01316 121 4YZ 0.02115 122 16 C 1S 1.99169 123 2S 0.71046 124 2PX 0.63711 125 2PY 0.76855 126 2PZ 0.61987 127 3S 0.45339 128 3PX 0.37335 129 3PY 0.15637 130 3PZ 0.18411 131 4XX -0.01890 132 4YY 0.01123 133 4ZZ 0.00209 134 4XY 0.01107 135 4XZ 0.00967 136 4YZ 0.01759 137 17 C 1S 1.99169 138 2S 0.71046 139 2PX 0.63710 140 2PY 0.76856 141 2PZ 0.61987 142 3S 0.45339 143 3PX 0.37335 144 3PY 0.15637 145 3PZ 0.18410 146 4XX -0.01890 147 4YY 0.01124 148 4ZZ 0.00209 149 4XY 0.01107 150 4XZ 0.00968 151 4YZ 0.01759 152 18 H 1S 0.53872 153 2S 0.31117 154 19 H 1S 0.53170 155 2S 0.30824 156 20 H 1S 0.53170 157 2S 0.30824 158 21 H 1S 0.53884 159 2S 0.30739 160 22 O 1S 1.99242 161 2S 0.90308 162 2PX 1.06955 163 2PY 0.95053 164 2PZ 0.87493 165 3S 1.01137 166 3PX 0.64186 167 3PY 0.56889 168 3PZ 0.46614 169 4XX -0.01012 170 4YY -0.00024 171 4ZZ 0.00541 172 4XY 0.00486 173 4XZ 0.00404 174 4YZ 0.00917 175 23 O 1S 1.99242 176 2S 0.90308 177 2PX 1.06954 178 2PY 0.95053 179 2PZ 0.87493 180 3S 1.01137 181 3PX 0.64186 182 3PY 0.56890 183 3PZ 0.46614 184 4XX -0.01012 185 4YY -0.00024 186 4ZZ 0.00541 187 4XY 0.00486 188 4XZ 0.00404 189 4YZ 0.00917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890416 0.374081 -0.028045 -0.030630 -0.029423 0.676576 2 C 0.374081 5.061583 0.339960 -0.028043 -0.033233 -0.022524 3 C -0.028045 0.339960 5.061592 0.374092 -0.022524 -0.033233 4 C -0.030630 -0.028043 0.374092 4.890421 0.676575 -0.029421 5 C -0.029423 -0.033233 -0.022524 0.676575 4.826233 0.415638 6 C 0.676576 -0.022524 -0.033233 -0.029421 0.415638 4.826239 7 H 0.360422 -0.057088 0.004683 0.000072 0.005699 -0.035563 8 H -0.034438 0.363002 -0.033148 0.001763 0.001534 -0.001854 9 H 0.001770 -0.033145 0.363004 -0.034422 -0.001837 0.001530 10 H 0.000072 0.004683 -0.057086 0.360421 -0.035564 0.005699 11 H 0.006498 -0.000129 0.006606 -0.049095 0.361491 -0.051776 12 H -0.049093 0.006606 -0.000129 0.006498 -0.051778 0.361491 13 H -0.035331 0.361199 -0.032761 0.001852 0.001429 -0.001564 14 H 0.001846 -0.032766 0.361171 -0.035356 -0.001581 0.001433 15 C 0.000058 -0.000016 -0.000016 0.000058 -0.000210 -0.000210 16 C 0.002713 -0.000959 0.000022 -0.000640 -0.001200 0.001364 17 C -0.000637 0.000023 -0.000964 0.002709 0.001372 -0.001205 18 H 0.000191 0.000018 0.000019 0.000190 0.000721 0.000720 19 H -0.000010 0.000156 -0.000065 0.000008 0.000001 -0.000074 20 H 0.000008 -0.000065 0.000155 -0.000012 -0.000074 0.000001 21 H 0.000003 0.000000 0.000000 0.000003 0.000058 0.000058 22 O 0.000016 -0.000010 -0.000054 -0.000713 0.001185 -0.000119 23 O -0.000715 -0.000054 -0.000010 0.000016 -0.000120 0.001188 7 8 9 10 11 12 1 C 0.360422 -0.034438 0.001770 0.000072 0.006498 -0.049093 2 C -0.057088 0.363002 -0.033145 0.004683 -0.000129 0.006606 3 C 0.004683 -0.033148 0.363004 -0.057086 0.006606 -0.000129 4 C 0.000072 0.001763 -0.034422 0.360421 -0.049095 0.006498 5 C 0.005699 0.001534 -0.001837 -0.035564 0.361491 -0.051778 6 C -0.035563 -0.001854 0.001530 0.005699 -0.051776 0.361491 7 H 0.609652 -0.000654 -0.000149 0.000008 -0.000159 -0.008144 8 H -0.000654 0.606874 -0.012634 -0.000149 0.000013 -0.000173 9 H -0.000149 -0.012634 0.606873 -0.000666 -0.000173 0.000013 10 H 0.000008 -0.000149 -0.000666 0.609653 -0.008144 -0.000159 11 H -0.000159 0.000013 -0.000173 -0.008144 0.620751 -0.006485 12 H -0.008144 -0.000173 0.000013 -0.000159 -0.006485 0.620748 13 H -0.000948 -0.039915 0.005103 -0.000148 0.000014 -0.000170 14 H -0.000148 0.005112 -0.039912 -0.000936 -0.000170 0.000014 15 C 0.000005 0.000000 0.000000 0.000005 -0.000190 -0.000190 16 C -0.000114 0.000092 0.000032 -0.000008 0.000035 0.000021 17 C -0.000008 0.000032 0.000092 -0.000114 0.000021 0.000035 18 H -0.000007 0.000001 0.000001 -0.000007 0.001047 0.001048 19 H 0.000042 -0.000008 0.000001 0.000000 0.000000 -0.000005 20 H 0.000000 0.000001 -0.000008 0.000042 -0.000005 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000005 -0.000005 22 O 0.000000 0.000000 -0.000002 0.000006 0.000000 -0.000017 23 O 0.000006 -0.000002 0.000000 0.000000 -0.000017 0.000001 13 14 15 16 17 18 1 C -0.035331 0.001846 0.000058 0.002713 -0.000637 0.000191 2 C 0.361199 -0.032766 -0.000016 -0.000959 0.000023 0.000018 3 C -0.032761 0.361171 -0.000016 0.000022 -0.000964 0.000019 4 C 0.001852 -0.035356 0.000058 -0.000640 0.002709 0.000190 5 C 0.001429 -0.001581 -0.000210 -0.001200 0.001372 0.000721 6 C -0.001564 0.001433 -0.000210 0.001364 -0.001205 0.000720 7 H -0.000948 -0.000148 0.000005 -0.000114 -0.000008 -0.000007 8 H -0.039915 0.005112 0.000000 0.000092 0.000032 0.000001 9 H 0.005103 -0.039912 0.000000 0.000032 0.000092 0.000001 10 H -0.000148 -0.000936 0.000005 -0.000008 -0.000114 -0.000007 11 H 0.000014 -0.000170 -0.000190 0.000035 0.000021 0.001047 12 H -0.000170 0.000014 -0.000190 0.000021 0.000035 0.001048 13 H 0.612502 -0.013167 -0.000008 0.001455 0.000476 0.000002 14 H -0.013167 0.612534 -0.000008 0.000480 0.001465 0.000002 15 C -0.000008 -0.000008 4.663016 -0.055657 -0.055658 0.354433 16 C 0.001455 0.000480 -0.055657 4.817535 0.617579 0.005275 17 C 0.000476 0.001465 -0.055658 0.617579 4.817533 0.005273 18 H 0.000002 0.000002 0.354433 0.005275 0.005273 0.631333 19 H 0.001666 -0.000057 0.006347 0.372754 -0.040905 -0.000169 20 H -0.000057 0.001672 0.006347 -0.040905 0.372751 -0.000169 21 H 0.000000 0.000000 0.360495 0.004975 0.004976 -0.061799 22 O -0.000009 -0.000026 0.254356 -0.039725 0.242533 -0.044116 23 O -0.000026 -0.000009 0.254356 0.242527 -0.039723 -0.044118 19 20 21 22 23 1 C -0.000010 0.000008 0.000003 0.000016 -0.000715 2 C 0.000156 -0.000065 0.000000 -0.000010 -0.000054 3 C -0.000065 0.000155 0.000000 -0.000054 -0.000010 4 C 0.000008 -0.000012 0.000003 -0.000713 0.000016 5 C 0.000001 -0.000074 0.000058 0.001185 -0.000120 6 C -0.000074 0.000001 0.000058 -0.000119 0.001188 7 H 0.000042 0.000000 0.000000 0.000000 0.000006 8 H -0.000008 0.000001 0.000000 0.000000 -0.000002 9 H 0.000001 -0.000008 0.000000 -0.000002 0.000000 10 H 0.000000 0.000042 0.000000 0.000006 0.000000 11 H 0.000000 -0.000005 -0.000005 0.000000 -0.000017 12 H -0.000005 0.000000 -0.000005 -0.000017 0.000001 13 H 0.001666 -0.000057 0.000000 -0.000009 -0.000026 14 H -0.000057 0.001672 0.000000 -0.000026 -0.000009 15 C 0.006347 0.006347 0.360495 0.254356 0.254356 16 C 0.372754 -0.040905 0.004975 -0.039725 0.242527 17 C -0.040905 0.372751 0.004976 0.242533 -0.039723 18 H -0.000169 -0.000169 -0.061799 -0.044116 -0.044118 19 H 0.534580 0.000583 -0.000189 0.002650 -0.037368 20 H 0.000583 0.534574 -0.000189 -0.037367 0.002650 21 H -0.000189 -0.000189 0.618721 -0.040436 -0.040436 22 O 0.002650 -0.037367 -0.040436 8.192270 -0.038530 23 O -0.037368 0.002650 -0.040436 -0.038530 8.192277 Mulliken charges: 1 1 C -0.106349 2 C -0.303281 3 C -0.303269 4 C -0.106347 5 C -0.114391 6 C -0.114391 7 H 0.122393 8 H 0.144551 9 H 0.144530 10 H 0.122392 11 H 0.119871 12 H 0.119872 13 H 0.138405 14 H 0.138408 15 C 0.212688 16 C 0.072347 17 C 0.072343 18 H 0.150110 19 H 0.160065 20 H 0.160068 21 H 0.153772 22 O -0.491892 23 O -0.491894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016044 2 C -0.020325 3 C -0.020331 4 C 0.016045 5 C 0.005479 6 C 0.005481 15 C 0.516571 16 C 0.232411 17 C 0.232411 22 O -0.491892 23 O -0.491894 Electronic spatial extent (au): = 1775.8128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5781 Y= -0.0001 Z= -0.7142 Tot= 0.9189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3887 YY= -65.6824 ZZ= -59.8699 XY= 0.0006 XZ= -4.1027 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4083 YY= -1.7021 ZZ= 4.1104 XY= 0.0006 XZ= -4.1027 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1906 YYY= 0.0004 ZZZ= 1.2624 XYY= 5.0017 XXY= 0.0009 XXZ= 2.1338 XZZ= -13.7223 YZZ= 0.0003 YYZ= -5.6878 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1368.6740 YYYY= -463.5962 ZZZZ= -443.4564 XXXY= 0.0064 XXXZ= -54.0198 YYYX= 0.0053 YYYZ= 0.0022 ZZZX= -8.1480 ZZZY= 0.0071 XXYY= -333.3253 XXZZ= -316.9916 YYZZ= -145.5188 XXYZ= -0.0044 YYXZ= 3.7810 ZZXY= 0.0019 N-N= 6.099059294311D+02 E-N=-2.384856587500D+03 KE= 4.957135111418D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167686 29.027835 2 O -19.167683 29.027797 3 O -10.289786 15.889777 4 O -10.231509 15.875491 5 O -10.230707 15.888338 6 O -10.187334 15.881987 7 O -10.187142 15.888962 8 O -10.179448 15.880425 9 O -10.179444 15.878968 10 O -10.175835 15.878155 11 O -10.175503 15.886099 12 O -1.084503 2.291942 13 O -0.995232 2.777584 14 O -0.827838 1.427379 15 O -0.759633 1.736796 16 O -0.736844 1.476624 17 O -0.735467 1.564068 18 O -0.640643 1.924164 19 O -0.613475 1.445692 20 O -0.606806 1.716223 21 O -0.585211 1.398074 22 O -0.529020 1.296757 23 O -0.499532 1.007363 24 O -0.494661 1.129754 25 O -0.466349 1.319806 26 O -0.452195 0.889976 27 O -0.442232 1.660120 28 O -0.430426 1.794230 29 O -0.420917 1.388940 30 O -0.406662 1.221561 31 O -0.384294 1.894656 32 O -0.380994 1.347008 33 O -0.360961 1.039776 34 O -0.349741 1.388479 35 O -0.344165 2.502973 36 O -0.333772 2.223399 37 O -0.327139 1.388882 38 O -0.315201 1.357114 39 O -0.300553 1.045340 40 O -0.198336 1.213485 41 O -0.186014 1.984759 42 V -0.017436 1.241911 43 V 0.041749 1.634755 44 V 0.079233 0.906077 45 V 0.104506 1.753355 46 V 0.105029 0.916266 47 V 0.108963 1.518482 48 V 0.116552 1.037904 49 V 0.130395 1.834880 50 V 0.134160 0.983396 51 V 0.136258 1.227258 52 V 0.160729 1.179319 53 V 0.160969 1.271220 54 V 0.169150 1.956196 55 V 0.179522 1.359221 56 V 0.189843 1.524562 57 V 0.197208 1.690312 58 V 0.198518 1.213958 59 V 0.236867 1.338579 60 V 0.243334 1.312744 61 V 0.256445 1.365060 62 V 0.275917 1.698897 63 V 0.329348 1.946301 64 V 0.349860 1.467473 65 V 0.391157 2.251691 66 V 0.423644 1.744539 67 V 0.459949 2.129444 68 V 0.486561 1.633355 69 V 0.495357 1.788963 70 V 0.506122 2.317783 71 V 0.529575 2.302889 72 V 0.537621 1.830560 73 V 0.538245 2.223852 74 V 0.543687 2.168221 75 V 0.560048 1.984284 76 V 0.586706 1.839031 77 V 0.592018 2.207024 78 V 0.605545 1.959786 79 V 0.608735 2.361701 80 V 0.630219 2.294263 81 V 0.645894 2.374101 82 V 0.672505 1.965665 83 V 0.683247 2.469428 84 V 0.701937 2.079030 85 V 0.706032 2.353082 86 V 0.730419 2.218302 87 V 0.746730 2.452087 88 V 0.763553 2.424926 89 V 0.785166 2.335391 90 V 0.813069 2.429292 91 V 0.824824 2.657386 92 V 0.825216 2.607854 93 V 0.829152 2.373805 94 V 0.852563 2.720907 95 V 0.859630 2.595599 96 V 0.871517 2.749304 97 V 0.883453 2.671649 98 V 0.884420 2.632014 99 V 0.913557 2.460378 100 V 0.918609 2.406222 101 V 0.935679 2.130071 102 V 0.938639 2.596631 103 V 0.949844 2.627474 104 V 0.951046 2.546702 105 V 0.956467 2.578362 106 V 0.956848 2.741044 107 V 0.994709 3.147101 108 V 1.030118 2.824925 109 V 1.064620 2.378978 110 V 1.078189 2.896136 111 V 1.083336 2.436200 112 V 1.096235 2.548952 113 V 1.158702 2.731531 114 V 1.184749 2.444636 115 V 1.208161 2.445109 116 V 1.215707 2.352959 117 V 1.221638 2.548526 118 V 1.273012 2.397103 119 V 1.337683 2.406880 120 V 1.371158 3.011288 121 V 1.410499 2.683798 122 V 1.418085 2.503166 123 V 1.458057 2.691838 124 V 1.468782 2.620245 125 V 1.498619 2.569148 126 V 1.508349 2.648535 127 V 1.519657 2.714071 128 V 1.564877 2.867875 129 V 1.585004 2.694880 130 V 1.699567 2.896353 131 V 1.700375 2.950771 132 V 1.710512 2.989026 133 V 1.747611 2.837854 134 V 1.843308 2.966944 135 V 1.847354 3.116281 136 V 1.877726 3.327541 137 V 1.892835 3.248057 138 V 1.898970 3.169268 139 V 1.906853 3.421447 140 V 1.920913 3.867763 141 V 1.922624 3.448401 142 V 1.949251 3.429411 143 V 1.991210 3.304808 144 V 2.006589 3.389951 145 V 2.022985 3.519136 146 V 2.051121 3.751497 147 V 2.056029 3.492913 148 V 2.134580 3.617165 149 V 2.157362 3.475189 150 V 2.180811 3.641276 151 V 2.183038 3.628283 152 V 2.197538 3.470090 153 V 2.204781 3.489157 154 V 2.235519 3.449286 155 V 2.240330 3.535868 156 V 2.277500 3.744480 157 V 2.342348 3.584629 158 V 2.357137 3.665768 159 V 2.370214 3.658904 160 V 2.395842 3.678747 161 V 2.442314 3.819672 162 V 2.496829 3.883563 163 V 2.526791 3.765522 164 V 2.558861 4.226534 165 V 2.564400 4.304773 166 V 2.598054 3.867699 167 V 2.644312 4.226931 168 V 2.671486 4.652569 169 V 2.681134 4.304138 170 V 2.714003 4.241870 171 V 2.717811 4.244245 172 V 2.732580 4.447323 173 V 2.776316 4.824020 174 V 2.838590 4.593297 175 V 2.882695 4.581796 176 V 2.987227 4.850351 177 V 3.103118 4.800273 178 V 3.234339 5.031707 179 V 3.934103 10.568857 180 V 3.997144 10.829877 181 V 4.104015 10.262369 182 V 4.167556 10.221235 183 V 4.190430 10.216583 184 V 4.200863 10.115535 185 V 4.311439 10.216489 186 V 4.364295 10.192009 187 V 4.401674 10.242635 188 V 4.418236 10.301785 189 V 4.687614 10.562028 Total kinetic energy from orbitals= 4.957135111418D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C9H12O2|CP2215|24-Ma r-2018|0||# b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ult rafine pop=full||Title Card Required||0,1|C,0,-1.72523962,-0.68690095, 0.|C,0,-0.92300462,-0.03750895,-1.088013|C,0,-0.92344262,1.50554305,-1 .088396|C,0,-1.72498162,2.15501705,0.000082|C,0,-2.40029662,1.46502205 ,0.93097|C,0,-2.40056062,0.00316305,0.930832|H,0,-1.72164462,-1.775562 95,-0.017151|H,0,0.12444738,-0.40025595,-1.01419|H,0,0.12388038,1.8689 0105,-1.015887|H,0,-1.72100662,3.24368205,-0.01687|H,0,-2.97298062,1.9 5947705,1.712425|H,0,-2.97365062,-0.49123395,1.712027|H,0,-1.29593462, -0.40321695,-2.06738|H,0,-1.29764662,1.87057305,-2.06754|C,0,-5.789986 62,0.73405905,-0.286731|C,0,-4.47134562,0.06136705,-2.032442|C,0,-4.47 138862,1.40683105,-2.032443|H,0,-5.35832562,0.73407005,0.723294|H,0,-4 .01621962,-0.71549995,-2.605611|H,0,-4.01633362,2.18372905,-2.605626|H ,0,-6.88458262,0.73402705,-0.355844|O,0,-5.28517362,1.90094105,-1.0012 98|O,0,-5.28510662,-0.43279295,-1.001303||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.519453|RMSD=6.433e-009|Dipole=0.2746531,-0.0000327,-0.2 350626|Quadrupole=-0.542787,-1.2654643,1.8082514,0.000414,-3.7140862,0 .0003264|PG=C01 [X(C9H12O2)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 22:12:05 2018.