Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8028. 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 14-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2 _ts_exo_energy_mos.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; --------------------------- exercise2_ts_exo_energy_mos --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81373 -0.70575 1.46674 C 0.81368 0.70568 1.46677 C 1.10281 1.36639 0.28697 C 2.08272 0.77888 -0.70737 C 2.08274 -0.77879 -0.70743 C 1.10291 -1.3664 0.28693 H 0.37049 -1.24541 2.29984 H 0.3704 1.24528 2.29989 H 0.96392 2.44533 0.23839 H 1.8828 1.17185 -1.71331 H 1.88276 -1.17169 -1.71339 H 0.96409 -2.44535 0.23831 H 3.08781 -1.13983 -0.44921 H 3.08776 1.13992 -0.44903 C -2.58751 -0.00001 0.20751 C -0.75582 -0.6917 -0.88991 C -0.75581 0.6917 -0.88988 H -2.85583 -0.00003 1.26765 H -0.45061 -1.34622 -1.69481 H -0.4506 1.34624 -1.69478 H -3.49464 0. -0.42266 O -1.79719 1.14404 -0.08305 O -1.79719 -1.14405 -0.08307 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813729 -0.705753 1.466744 2 6 0 0.813678 0.705684 1.466772 3 6 0 1.102810 1.366387 0.286971 4 6 0 2.082720 0.778876 -0.707370 5 6 0 2.082738 -0.778787 -0.707434 6 6 0 1.102912 -1.366399 0.286926 7 1 0 0.370492 -1.245408 2.299841 8 1 0 0.370402 1.245275 2.299889 9 1 0 0.963924 2.445328 0.238394 10 1 0 1.882804 1.171852 -1.713308 11 1 0 1.882756 -1.171688 -1.713388 12 1 0 0.964090 -2.445346 0.238312 13 1 0 3.087806 -1.139831 -0.449205 14 1 0 3.087757 1.139922 -0.449031 15 6 0 -2.587512 -0.000009 0.207512 16 6 0 -0.755822 -0.691696 -0.889906 17 6 0 -0.755805 0.691702 -0.889877 18 1 0 -2.855834 -0.000027 1.267651 19 1 0 -0.450608 -1.346221 -1.694811 20 1 0 -0.450603 1.346244 -1.694775 21 1 0 -3.494636 -0.000002 -0.422655 22 8 0 -1.797193 1.144037 -0.083046 23 8 0 -1.797187 -1.144053 -0.083072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401915 1.382771 0.000000 4 C 2.922539 2.518475 1.514631 0.000000 5 C 2.518485 2.922557 2.559467 1.557663 0.000000 6 C 1.382769 2.401920 2.732786 2.559463 1.514628 7 H 1.087077 2.167297 3.377782 4.009086 3.491880 8 H 2.167298 1.087077 2.145444 3.491872 4.009104 9 H 3.385368 2.134912 1.088927 2.218837 3.541363 10 H 3.844613 3.387219 2.155771 1.098320 2.203803 11 H 3.387204 3.844590 3.324391 2.203805 1.098320 12 H 2.134909 3.385370 3.814567 3.541363 2.218835 13 H 3.005114 3.499793 3.280746 2.181349 1.098725 14 H 3.499702 3.005046 2.129084 1.098723 2.181348 15 C 3.694886 3.694839 3.935966 4.822317 4.822329 16 C 2.831517 3.157520 3.012517 3.202065 2.845752 17 C 3.157528 2.831478 2.301004 2.845722 3.202023 18 H 3.742109 3.742058 4.301126 5.375566 5.375586 19 H 3.464705 3.975467 3.701190 3.450917 2.777541 20 H 3.975479 3.464694 2.518097 2.777517 3.450857 21 H 4.757092 4.757047 4.848412 5.638671 5.638679 22 O 3.555346 3.067692 2.931957 3.946752 4.375040 23 O 3.067722 3.555300 3.853469 4.375052 3.946779 6 7 8 9 10 6 C 0.000000 7 H 2.145438 0.000000 8 H 3.377785 2.490683 0.000000 9 H 3.814569 4.268871 2.458080 0.000000 10 H 3.324438 4.922966 4.289347 2.505039 0.000000 11 H 2.155766 4.289334 4.922938 4.211474 2.343540 12 H 1.088927 2.458071 4.268870 4.890674 4.211529 13 H 2.129090 3.866807 4.542085 4.223391 2.897217 14 H 3.280684 4.541985 3.866740 2.585982 1.746805 15 C 3.936059 3.831272 3.831192 4.311998 5.004651 16 C 2.301098 3.427779 3.898080 3.751201 3.333639 17 C 3.012553 3.898107 3.427739 2.702900 2.805502 18 H 4.301217 3.609095 3.609001 4.650772 5.719625 19 H 2.518157 4.079413 4.831929 4.484866 3.433052 20 H 3.701213 4.831958 4.079410 2.635529 2.339988 21 H 4.848504 4.888991 4.888914 5.127902 5.652954 22 O 3.853541 4.010792 3.222902 3.069275 4.025035 23 O 2.932049 3.222946 4.010715 4.539904 4.643643 11 12 13 14 15 11 H 0.000000 12 H 2.505052 0.000000 13 H 1.746803 2.585966 0.000000 14 H 2.897269 4.223334 2.279753 0.000000 15 C 5.004596 4.312134 5.825779 5.825733 0.000000 16 C 2.805461 2.703010 3.894678 4.280455 2.244515 17 C 3.333526 3.751256 4.280426 3.894639 2.244522 18 H 5.719582 4.650908 6.290755 6.290688 1.093568 19 H 2.339956 2.635604 3.756928 4.500322 3.161879 20 H 3.432913 4.484901 4.500261 3.756919 3.161878 21 H 5.652892 5.128043 6.680453 6.680421 1.104529 22 O 4.643557 4.540003 5.404937 4.898643 1.420517 23 O 4.025006 3.069414 4.898697 5.404919 1.420524 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089257 3.089262 0.000000 19 H 1.081402 2.212283 4.046422 0.000000 20 H 2.212278 1.081404 4.046424 2.692465 0.000000 21 H 2.863192 2.863206 1.806987 3.563256 3.563258 22 O 2.259512 1.392865 2.062519 3.257677 2.109944 23 O 1.392856 2.259515 2.062518 2.109941 3.257676 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074970 2.288090 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 -0.813729 0.705753 1.466744 2 6 0 -0.813678 -0.705684 1.466772 3 6 0 -1.102810 -1.366387 0.286971 4 6 0 -2.082720 -0.778876 -0.707370 5 6 0 -2.082738 0.778787 -0.707434 6 6 0 -1.102912 1.366399 0.286926 7 1 0 -0.370492 1.245408 2.299841 8 1 0 -0.370402 -1.245275 2.299889 9 1 0 -0.963924 -2.445328 0.238394 10 1 0 -1.882804 -1.171852 -1.713308 11 1 0 -1.882756 1.171688 -1.713388 12 1 0 -0.964090 2.445346 0.238312 13 1 0 -3.087806 1.139831 -0.449205 14 1 0 -3.087757 -1.139922 -0.449031 15 6 0 2.587512 0.000009 0.207512 16 6 0 0.755822 0.691696 -0.889906 17 6 0 0.755805 -0.691702 -0.889877 18 1 0 2.855834 0.000027 1.267651 19 1 0 0.450608 1.346221 -1.694811 20 1 0 0.450603 -1.346244 -1.694775 21 1 0 3.494636 0.000002 -0.422655 22 8 0 1.797193 -1.144037 -0.083046 23 8 0 1.797187 1.144053 -0.083072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534221 0.9990483 0.9274261 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537724965324 1.333679930301 2.771744513144 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 -1.537724965324 1.333679930301 2.771744513144 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 -1.537724965324 1.333679930301 2.771744513144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537724965324 1.333679930301 2.771744513144 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537628663595 -1.333549453523 2.771797425476 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 -1.537628663595 -1.333549453523 2.771797425476 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 -1.537628663595 -1.333549453523 2.771797425476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537628663595 -1.333549453523 2.771797425476 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084008994631 -2.582097163478 0.542296644171 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 -2.084008994631 -2.582097163478 0.542296644171 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 -2.084008994631 -2.582097163478 0.542296644171 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084008994631 -2.582097163478 0.542296644171 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935770498578 -1.471862221833 -1.336735528528 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 -3.935770498578 -1.471862221833 -1.336735528528 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 -3.935770498578 -1.471862221833 -1.336735528528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935770498578 -1.471862221833 -1.336735528528 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935804431646 1.471694255497 -1.336856471001 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 -3.935804431646 1.471694255497 -1.336856471001 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 -3.935804431646 1.471694255497 -1.336856471001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935804431646 1.471694255497 -1.336856471001 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.084201602830 2.582119956311 0.542211606495 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 -2.084201602830 2.582119956311 0.542211606495 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 -2.084201602830 2.582119956311 0.542211606495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.084201602830 2.582119956311 0.542211606495 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.700128394952 2.353480063209 4.346069685273 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 -0.700128394952 2.353480063209 4.346069685273 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.699958450721 -2.353228690629 4.346160392127 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 -0.699958450721 -2.353228690629 4.346160392127 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821552547740 -4.621000174332 0.450499417814 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 -1.821552547740 -4.621000174332 0.450499417814 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.557984029684 -2.214479249155 -3.237682855191 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 -3.557984029684 -2.214479249155 -3.237682855191 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.557893199455 2.214169532306 -3.237834033282 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 -3.557893199455 2.214169532306 -3.237834033282 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821865984810 4.621034290902 0.450344460271 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 -1.821865984810 4.621034290902 0.450344460271 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.835107677566 2.153968590330 -0.848874381432 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 -5.835107677566 2.153968590330 -0.848874381432 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835015201002 -2.154140230297 -0.848545569085 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 -5.835015201002 -2.154140230297 -0.848545569085 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889688999465 0.000016871317 0.392140895378 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 4.889688999465 0.000016871317 0.392140895378 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 4.889688999465 0.000016871317 0.392140895378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889688999465 0.000016871317 0.392140895378 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428296575533 1.307115967422 -1.681678577921 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 1.428296575533 1.307115967422 -1.681678577921 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 1.428296575533 1.307115967422 -1.681678577921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428296575533 1.307115967422 -1.681678577921 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428264377360 -1.307127385358 -1.681623775863 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 1.428264377360 -1.307127385358 -1.681623775863 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 1.428264377360 -1.307127385358 -1.681623775863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428264377360 -1.307127385358 -1.681623775863 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.396744094894 0.000050872261 2.395513268170 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 5.396744094894 0.000050872261 2.395513268170 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851525738068 2.543988980617 -3.202728590911 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 0.851525738068 2.543988980617 -3.202728590911 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851516147693 -2.544032491762 -3.202660560770 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 0.851516147693 -2.544032491762 -3.202660560770 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.603904928032 0.000003595478 -0.798702152604 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 6.603904928032 0.000003595478 -0.798702152604 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396202471621 -2.161916710501 -0.156934150341 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 3.396202471621 -2.161916710501 -0.156934150341 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 3.396202471621 -2.161916710501 -0.156934150341 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396202471621 -2.161916710501 -0.156934150341 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396191253720 2.161946756894 -0.156983283220 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 3.396191253720 2.161946756894 -0.156983283220 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 3.396191253720 2.161946756894 -0.156983283220 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396191253720 2.161946756894 -0.156983283220 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 649.1451601015 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= 1.09D-03 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) = -500.490586541 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 3 2PX 0.00006 0.00003 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S -0.00095 0.00017 0.00056 0.00021 0.00042 7 3PX -0.00010 0.00000 0.00004 0.00015 0.00041 8 3PY 0.00028 -0.00005 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 0.00000 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 18 2PX -0.00004 0.00006 -0.00004 -0.00009 0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00001 -0.00002 -0.00004 0.00014 -0.00014 21 3S 0.00090 -0.00035 0.00056 0.00021 -0.00042 22 3PX 0.00009 -0.00005 0.00004 0.00015 -0.00041 23 3PY 0.00027 -0.00011 -0.00012 0.00018 -0.00110 24 3PZ -0.00028 0.00017 -0.00013 -0.00010 -0.00054 25 4XX -0.00006 0.00006 -0.00003 -0.00015 0.00015 26 4YY -0.00003 0.00004 -0.00001 -0.00013 0.00013 27 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 28 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 29 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 0.00004 0.00001 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00007 -0.00011 0.00008 -0.00040 0.00093 33 2PX -0.00001 0.00005 0.00004 -0.00006 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00069 0.00078 -0.00054 0.00143 -0.00418 37 3PX 0.00000 -0.00015 -0.00018 0.00077 -0.00116 38 3PY -0.00030 0.00030 -0.00038 0.00028 -0.00133 39 3PZ 0.00007 -0.00031 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00005 47 2S -0.00009 0.00010 -0.00005 -0.00009 0.00007 48 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 50 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 51 3S 0.00067 -0.00069 0.00003 0.00021 0.00052 52 3PX 0.00036 -0.00031 0.00022 0.00031 -0.00031 53 3PY 0.00017 0.00003 0.00017 -0.00004 0.00019 54 3PZ 0.00009 -0.00015 0.00006 -0.00029 0.00052 55 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 58 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 59 4XZ 0.00001 -0.00002 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 62 2S 0.00013 0.00004 -0.00005 -0.00009 -0.00007 63 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 64 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 65 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 66 3S -0.00093 -0.00024 0.00003 0.00021 -0.00052 67 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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 0.23556 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33562 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 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 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40282 23 3PY 0.20002 24 3PZ 0.21532 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58679 37 3PX 0.33970 38 3PY 0.24543 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70887 64 2PY 0.68425 65 2PZ 0.71024 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00535 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60225 79 2PY 0.72574 80 2PZ 0.69718 81 3S 0.58678 82 3PX 0.33972 83 3PY 0.24542 84 3PZ 0.24617 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34212 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67631 110 2PY 0.53364 111 2PZ 0.77482 112 3S 0.44897 113 3PX 0.18879 114 3PY 0.10122 115 3PZ 0.28845 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48906 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75457 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27373 144 3PY 0.17607 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33334 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90461 163 2PY 0.96624 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48632 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90461 178 2PY 0.96624 179 2PZ 1.04402 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56110 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863728 0.513835 -0.040452 -0.030117 -0.024796 0.567570 2 C 0.513835 4.863749 0.567559 -0.024796 -0.030118 -0.040452 3 C -0.040452 0.567559 4.996754 0.371236 -0.035090 -0.023077 4 C -0.030117 -0.024796 0.371236 5.075087 0.329146 -0.035092 5 C -0.024796 -0.030118 -0.035090 0.329146 5.075081 0.371242 6 C 0.567570 -0.040452 -0.023077 -0.035092 0.371242 4.996735 7 H 0.366954 -0.050070 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038391 0.361728 -0.053191 0.005215 0.000197 10 H 0.000899 0.003490 -0.037708 0.356911 -0.028744 0.001629 11 H 0.003489 0.000899 0.001629 -0.028744 0.356910 -0.037709 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361728 13 H -0.005806 0.001827 0.002206 -0.035154 0.368642 -0.034290 14 H 0.001827 -0.005807 -0.034289 0.368642 -0.035154 0.002205 15 C 0.002093 0.002093 0.001062 0.000003 0.000003 0.001062 16 C -0.014274 -0.027138 -0.005098 -0.008677 -0.016327 0.108670 17 C -0.027136 -0.014279 0.108678 -0.016333 -0.008676 -0.005096 18 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H -0.000242 0.001155 0.001566 0.000177 -0.002066 -0.025384 20 H 0.001155 -0.000241 -0.025388 -0.002066 0.000177 0.001566 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.002494 0.001625 -0.020444 0.000367 0.000172 -0.000063 23 O 0.001625 0.002495 -0.000063 0.000172 0.000367 -0.020440 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000899 0.003489 -0.038390 2 C -0.050070 0.366954 -0.038391 0.003490 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037708 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356911 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356910 -0.053192 6 C -0.049076 0.005863 0.000197 0.001629 -0.037709 0.361728 7 H 0.612034 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612033 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610155 -0.001212 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001212 0.625244 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625248 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610156 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043450 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043449 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000047 0.000247 0.000944 0.000464 -0.005289 -0.008924 17 C 0.000247 0.000046 -0.008926 -0.005288 0.000464 0.000944 18 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 19 H -0.000105 0.000012 -0.000045 -0.000511 0.007913 0.000007 20 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 21 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 22 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000694 13 14 15 16 17 18 1 C -0.005806 0.001827 0.002093 -0.014274 -0.027136 -0.000027 2 C 0.001827 -0.005807 0.002093 -0.027138 -0.014279 -0.000027 3 C 0.002206 -0.034289 0.001062 -0.005098 0.108678 0.000223 4 C -0.035154 0.368642 0.000003 -0.008677 -0.016333 -0.000003 5 C 0.368642 -0.035154 0.000003 -0.016327 -0.008676 -0.000003 6 C -0.034290 0.002205 0.001062 0.108670 -0.005096 0.000223 7 H -0.000064 -0.000002 0.000109 0.000047 0.000247 0.000088 8 H -0.000002 -0.000064 0.000109 0.000247 0.000046 0.000088 9 H -0.000109 -0.000542 -0.000074 0.000944 -0.008926 0.000003 10 H 0.004711 -0.043449 -0.000011 0.000464 -0.005288 -0.000001 11 H -0.043450 0.004711 -0.000011 -0.005289 0.000464 -0.000001 12 H -0.000542 -0.000109 -0.000074 -0.008924 0.000944 0.000003 13 H 0.601473 -0.010679 0.000000 0.002106 0.000388 0.000000 14 H -0.010679 0.601471 0.000000 0.000388 0.002106 0.000000 15 C 0.000000 0.000000 4.653403 -0.062515 -0.062516 0.370048 16 C 0.002106 0.000388 -0.062515 4.925818 0.511388 0.005086 17 C 0.000388 0.002106 -0.062516 0.511388 4.925831 0.005086 18 H 0.000000 0.000000 0.370048 0.005086 0.005086 0.603068 19 H -0.000275 0.000014 0.005511 0.363412 -0.045552 -0.000316 20 H 0.000014 -0.000275 0.005511 -0.045550 0.363410 -0.000316 21 H 0.000000 0.000000 0.344923 0.005053 0.005053 -0.067645 22 O -0.000001 -0.000024 0.265673 -0.040898 0.232650 -0.034080 23 O -0.000024 -0.000001 0.265669 0.232653 -0.040898 -0.034080 19 20 21 22 23 1 C -0.000242 0.001155 0.000173 0.002494 0.001625 2 C 0.001155 -0.000241 0.000173 0.001625 0.002495 3 C 0.001566 -0.025388 -0.000104 -0.020444 -0.000063 4 C 0.000177 -0.002066 0.000003 0.000367 0.000172 5 C -0.002066 0.000177 0.000003 0.000172 0.000367 6 C -0.025384 0.001566 -0.000104 -0.000063 -0.020440 7 H -0.000105 0.000012 0.000002 -0.000013 0.000455 8 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 9 H -0.000045 0.000007 0.000000 0.000694 -0.000014 10 H -0.000511 0.007912 0.000001 0.000142 -0.000004 11 H 0.007913 -0.000511 0.000001 -0.000004 0.000142 12 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.344923 0.265673 0.265669 16 C 0.363412 -0.045550 0.005053 -0.040898 0.232653 17 C -0.045552 0.363410 0.005053 0.232650 -0.040898 18 H -0.000316 -0.000316 -0.067645 -0.034080 -0.034080 19 H 0.566949 -0.000242 0.000721 0.002095 -0.034866 20 H -0.000242 0.566953 0.000721 -0.034866 0.002095 21 H 0.000721 0.000721 0.685958 -0.050474 -0.050472 22 O 0.002095 -0.034866 -0.050474 8.198872 -0.046017 23 O -0.034866 0.002095 -0.050472 -0.046017 8.198862 Mulliken charges: 1 1 C -0.101592 2 C -0.101593 3 C -0.147910 4 C -0.278294 5 C -0.278297 6 C -0.147907 7 H 0.123299 8 H 0.123299 9 H 0.124726 10 H 0.127345 11 H 0.127346 12 H 0.124724 13 H 0.149027 14 H 0.149028 15 C 0.207925 16 C 0.078413 17 C 0.078407 18 H 0.152580 19 H 0.160069 20 H 0.160069 21 H 0.126013 22 O -0.478340 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C 0.021705 3 C -0.023184 4 C -0.001920 5 C -0.001925 6 C -0.023183 15 C 0.486517 16 C 0.238483 17 C 0.238477 22 O -0.478340 23 O -0.478336 Electronic spatial extent (au): = 1485.1714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= 2.8241 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8241 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7709 YYY= 0.0000 ZZZ= -0.9026 XYY= -4.0793 XXY= 0.0002 XXZ= 0.4496 XZZ= 11.0203 YZZ= 0.0003 YYZ= -2.8064 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9024 YYYY= -453.5187 ZZZZ= -374.8206 XXXY= 0.0009 XXXZ= 18.8605 YYYX= -0.0008 YYYZ= 0.0003 ZZZX= 10.3952 ZZZY= 0.0002 XXYY= -281.2232 XXZZ= -255.2282 YYZZ= -134.5008 XXYZ= -0.0002 YYXZ= 1.1862 ZZXY= 0.0001 N-N= 6.491451601015D+02 E-N=-2.463398072192D+03 KE= 4.958692876944D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026217 2 O -19.168145 29.026402 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891299 9 O -10.184983 15.885116 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102113 2.290467 13 O -1.006406 2.783782 14 O -0.830584 1.393774 15 O -0.761099 1.732925 16 O -0.735993 1.473514 17 O -0.729960 1.511907 18 O -0.641462 1.871426 19 O -0.607850 1.696353 20 O -0.606735 1.505535 21 O -0.585295 1.405903 22 O -0.528810 1.344195 23 O -0.500669 1.235662 24 O -0.494694 0.988526 25 O -0.470844 1.372460 26 O -0.453094 1.129714 27 O -0.451443 1.558050 28 O -0.439882 1.455830 29 O -0.408474 1.373779 30 O -0.397519 1.222881 31 O -0.388483 1.335178 32 O -0.379530 1.738103 33 O -0.362683 1.577405 34 O -0.351211 2.030218 35 O -0.345826 1.372132 36 O -0.328499 2.080108 37 O -0.322522 1.474748 38 O -0.317249 1.376129 39 O -0.274650 1.485699 40 O -0.196483 1.364438 41 O -0.190517 1.731264 42 V -0.004621 1.485925 43 V 0.015432 1.609510 44 V 0.081001 0.915250 45 V 0.109307 1.687702 46 V 0.112675 1.183777 47 V 0.119653 0.934090 48 V 0.130577 1.027774 49 V 0.133833 1.168512 50 V 0.145666 1.769729 51 V 0.154506 1.476300 52 V 0.169648 1.340524 53 V 0.171650 1.166050 54 V 0.175192 1.480641 55 V 0.180018 1.673922 56 V 0.197235 1.280009 57 V 0.202998 1.210218 58 V 0.212510 2.247414 59 V 0.242897 1.377328 60 V 0.243184 1.426406 61 V 0.247893 1.298387 62 V 0.305768 1.659868 63 V 0.317430 1.461578 64 V 0.328670 1.784441 65 V 0.375846 2.420500 66 V 0.435524 1.974850 67 V 0.470781 1.836067 68 V 0.482679 1.849510 69 V 0.487321 1.723747 70 V 0.505736 1.943625 71 V 0.530409 2.088923 72 V 0.534100 2.108947 73 V 0.546823 2.682778 74 V 0.570173 2.010581 75 V 0.573647 2.105190 76 V 0.582496 1.892920 77 V 0.582919 2.333133 78 V 0.605968 2.037501 79 V 0.626450 1.941505 80 V 0.646686 2.544745 81 V 0.651716 2.585730 82 V 0.680281 2.396454 83 V 0.691773 2.207436 84 V 0.725479 2.419985 85 V 0.738151 2.502929 86 V 0.747094 2.102216 87 V 0.763056 2.595422 88 V 0.804861 2.689977 89 V 0.813020 2.493278 90 V 0.824740 2.636275 91 V 0.835675 2.550309 92 V 0.847818 2.543867 93 V 0.849115 2.717504 94 V 0.859119 2.467544 95 V 0.866605 2.758919 96 V 0.882303 2.477167 97 V 0.888053 2.763382 98 V 0.891083 2.716583 99 V 0.897252 2.421011 100 V 0.904020 2.640375 101 V 0.919497 2.645900 102 V 0.950555 2.581722 103 V 0.962273 2.723155 104 V 0.973371 2.502606 105 V 0.985605 2.701993 106 V 1.011349 2.626753 107 V 1.053430 2.444096 108 V 1.076121 2.863414 109 V 1.120422 2.670302 110 V 1.129674 2.448746 111 V 1.140317 2.491350 112 V 1.148109 2.912391 113 V 1.199609 2.731577 114 V 1.202988 2.410033 115 V 1.251521 2.443012 116 V 1.289957 2.614606 117 V 1.314320 3.088232 118 V 1.329324 2.513736 119 V 1.399916 2.550931 120 V 1.415036 2.593783 121 V 1.441396 2.613822 122 V 1.462972 2.614743 123 V 1.486725 2.665697 124 V 1.533135 2.751264 125 V 1.563872 2.815508 126 V 1.584156 2.784697 127 V 1.628995 2.826461 128 V 1.644029 2.794677 129 V 1.679844 2.875069 130 V 1.732432 2.883898 131 V 1.746851 2.873362 132 V 1.759799 3.108718 133 V 1.792163 3.008151 134 V 1.857994 3.081151 135 V 1.870889 3.167634 136 V 1.893819 3.375199 137 V 1.898633 3.266015 138 V 1.944168 3.272835 139 V 1.961287 3.454040 140 V 1.963136 3.439966 141 V 1.988870 3.731248 142 V 2.013170 3.677548 143 V 2.015462 3.676387 144 V 2.023237 3.500476 145 V 2.059263 3.569053 146 V 2.077816 3.498422 147 V 2.098799 3.469699 148 V 2.113560 3.535464 149 V 2.181222 3.674465 150 V 2.183714 3.631532 151 V 2.237846 3.551360 152 V 2.261894 3.625850 153 V 2.278235 3.580966 154 V 2.279623 3.533972 155 V 2.316281 3.724488 156 V 2.318616 3.591504 157 V 2.372397 3.754116 158 V 2.414592 3.847203 159 V 2.448606 3.809408 160 V 2.459891 3.794913 161 V 2.464063 3.874396 162 V 2.482327 3.840160 163 V 2.510886 4.035267 164 V 2.550406 3.953429 165 V 2.590771 4.382837 166 V 2.633655 4.414818 167 V 2.648744 4.252935 168 V 2.674128 4.230535 169 V 2.691907 4.389543 170 V 2.701514 4.314812 171 V 2.754763 4.306850 172 V 2.767583 4.287585 173 V 2.803451 4.638542 174 V 2.888688 4.501872 175 V 2.896754 4.660090 176 V 2.943394 4.756898 177 V 3.132754 4.935458 178 V 3.137584 4.878483 179 V 4.011871 10.923847 180 V 4.124322 10.774146 181 V 4.127730 10.127354 182 V 4.223117 10.317903 183 V 4.288364 10.231836 184 V 4.360762 10.435625 185 V 4.379903 10.329692 186 V 4.448623 10.394586 187 V 4.509003 10.502718 188 V 4.603254 10.567472 189 V 4.870951 11.529649 Total kinetic energy from orbitals= 4.958692876944D+02 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G(d)|C9H12O2|EJR15|14-Dec -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||exercise2_ts_exo_energy_mos||0,1|C,0,0.813729,-0.70575 3,1.466744|C,0,0.813678,0.705684,1.466772|C,0,1.10281,1.366387,0.28697 1|C,0,2.08272,0.778876,-0.70737|C,0,2.082738,-0.778787,-0.707434|C,0,1 .102912,-1.366399,0.286926|H,0,0.370492,-1.245408,2.299841|H,0,0.37040 2,1.245275,2.299889|H,0,0.963924,2.445328,0.238394|H,0,1.882804,1.1718 52,-1.713308|H,0,1.882756,-1.171688,-1.713388|H,0,0.96409,-2.445346,0. 238312|H,0,3.087806,-1.139831,-0.449205|H,0,3.087757,1.139922,-0.44903 1|C,0,-2.587512,-0.000009,0.207512|C,0,-0.755822,-0.691696,-0.889906|C ,0,-0.755805,0.691702,-0.889877|H,0,-2.855834,-0.000027,1.267651|H,0,- 0.450608,-1.346221,-1.694811|H,0,-0.450603,1.346244,-1.694775|H,0,-3.4 94636,-0.000002,-0.422655|O,0,-1.797193,1.144037,-0.083046|O,0,-1.7971 87,-1.144053,-0.083072||Version=EM64W-G09RevD.01|State=1-A|HF=-500.490 5865|RMSD=4.013e-009|Dipole=0.0502421,0.0000052,-0.4265027|Quadrupole= 0.3301177,-1.711195,1.3810772,0.0000194,-2.0996259,-0.0000538|PG=C01 [ X(C9H12O2)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 10:47:28 2017.