Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8332. 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 19-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex2\endots\jshe ny3_ex2_endo_opt3_by3lp_e.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity gfprint 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=-5/1,2,3; 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 0.81373 0.70584 1.46671 H 0.37051 1.24556 2.29978 C 0.81359 -0.7056 1.46681 H 0.37026 -1.24513 2.29994 C -0.75581 0.6917 -0.88995 C -0.75579 -0.6917 -0.88991 C 1.10295 1.36641 0.28686 H 0.96418 2.44536 0.2382 C 1.10274 -1.36637 0.28705 H 0.9638 -2.44531 0.23852 C 2.08274 -0.77895 -0.70725 H 3.08776 -1.13995 -0.44876 H 1.88295 -1.17204 -1.71317 C 2.08273 0.77871 -0.70749 H 1.88268 1.1715 -1.71347 H 3.08781 1.1398 -0.44936 H -0.45061 1.34623 -1.69485 H -0.45055 -1.34623 -1.6948 O -1.7972 -1.14406 -0.08313 O -1.79718 1.14404 -0.08312 C -2.58745 0.00002 0.20759 H -3.49471 0.00005 -0.42239 H -2.85557 0.00001 1.26779 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813725 0.705836 1.466712 2 1 0 0.370514 1.245558 2.299781 3 6 0 0.813592 -0.705600 1.466808 4 1 0 0.370260 -1.245129 2.299937 5 6 0 -0.755811 0.691698 -0.889948 6 6 0 -0.755791 -0.691699 -0.889909 7 6 0 1.102948 1.366410 0.286863 8 1 0 0.964182 2.445363 0.238203 9 6 0 1.102740 -1.366374 0.287050 10 1 0 0.963802 -2.445310 0.238517 11 6 0 2.082744 -0.778953 -0.707252 12 1 0 3.087760 -1.139951 -0.448757 13 1 0 1.882948 -1.172040 -1.713170 14 6 0 2.082734 0.778709 -0.707485 15 1 0 1.882683 1.171499 -1.713471 16 1 0 3.087810 1.139801 -0.449359 17 1 0 -0.450609 1.346229 -1.694853 18 1 0 -0.450554 -1.346231 -1.694801 19 8 0 -1.797200 -1.144061 -0.083130 20 8 0 -1.797184 1.144043 -0.083123 21 6 0 -2.587454 0.000023 0.207594 22 1 0 -3.494705 0.000047 -0.422386 23 1 0 -2.855574 0.000005 1.267787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087079 0.000000 3 C 1.411436 2.167298 0.000000 4 H 2.167300 2.490687 1.087078 0.000000 5 C 2.831517 3.427789 3.157494 3.898038 0.000000 6 C 3.157554 3.898160 2.831479 3.427739 1.383397 7 C 1.382770 2.145438 2.401921 3.377785 2.301110 8 H 2.134907 2.458064 3.385368 4.268867 2.703043 9 C 2.401913 3.377785 1.382772 2.145447 3.012507 10 H 3.385367 4.268876 2.134913 2.458084 3.751176 11 C 2.922521 4.009068 2.518465 3.491863 3.202122 12 H 3.499598 4.541865 3.004978 3.866677 4.280494 13 H 3.844646 4.923008 3.387233 4.289358 3.333806 14 C 2.518497 3.491890 2.922575 4.009124 2.845734 15 H 3.387193 4.289328 3.844559 4.922901 2.805361 16 H 3.005182 3.866866 3.499895 4.542202 3.894655 17 H 3.464699 4.079397 3.975463 4.831905 1.081402 18 H 3.975493 4.831998 3.464714 4.079447 2.212267 19 O 3.555427 4.010926 3.067701 3.222903 2.259526 20 O 3.067712 3.222957 3.555224 4.010602 1.392853 21 C 3.694803 3.831211 3.694677 3.830976 2.244533 22 H 4.757037 4.888907 4.756933 4.888707 2.863309 23 H 3.741861 3.608886 3.741693 3.608559 3.089217 6 7 8 9 10 6 C 0.000000 7 C 3.012560 0.000000 8 H 3.751280 1.088928 0.000000 9 C 2.300990 2.732784 3.814567 0.000000 10 H 2.702868 3.814565 4.890673 1.088927 0.000000 11 C 2.845744 2.559462 3.541367 1.514631 2.218841 12 H 3.894667 3.280619 4.223266 2.129080 2.586021 13 H 2.805607 3.324494 4.211602 2.155776 2.505021 14 C 3.201969 1.514629 2.218833 2.559467 3.541360 15 H 3.333363 2.155763 2.505076 3.324334 4.211402 16 H 4.280391 2.129096 2.585929 3.280810 4.223459 17 H 2.212289 2.518163 2.635609 3.701222 4.484891 18 H 1.081403 3.701187 4.484882 2.518107 2.635545 19 O 1.392859 3.853598 4.540094 2.931912 3.069175 20 O 2.259503 2.932082 3.069499 3.853412 4.539818 21 C 2.244545 3.936034 4.312162 3.935846 4.311848 22 H 2.863344 4.848546 5.128121 4.848392 5.127850 23 H 3.089206 4.301066 4.650845 4.300824 4.650440 11 12 13 14 15 11 C 0.000000 12 H 1.098725 0.000000 13 H 1.098320 1.746809 0.000000 14 C 1.557662 2.181347 2.203801 0.000000 15 H 2.203807 2.897329 2.343539 1.098322 0.000000 16 H 2.181349 2.279752 2.897157 1.098724 1.746801 17 H 3.451033 4.500433 3.433293 2.777553 2.339899 18 H 2.777527 3.756973 2.340067 3.450755 3.432682 19 O 3.946745 4.898626 4.025084 4.375014 4.643422 20 O 4.375076 5.404905 4.643777 3.946778 4.024948 21 C 4.822292 5.825667 5.004754 4.822279 5.004495 22 H 5.638788 6.680504 5.653235 5.638743 5.652920 23 H 5.375364 6.290409 5.719562 5.375404 5.719386 16 17 18 19 20 16 H 0.000000 17 H 3.756897 0.000000 18 H 4.500167 2.692460 0.000000 19 O 5.404949 3.257684 2.109932 0.000000 20 O 4.898705 2.109933 3.257665 2.288104 0.000000 21 C 5.825745 3.161911 3.161937 1.420546 1.420502 22 H 6.680514 3.563411 3.563476 2.074994 2.074947 23 H 6.290591 4.046407 4.046406 2.062527 2.062515 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806979 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 0.813725 0.705836 1.466712 2 1 0 0.370514 1.245558 2.299781 3 6 0 0.813592 -0.705600 1.466808 4 1 0 0.370260 -1.245129 2.299937 5 6 0 -0.755811 0.691698 -0.889948 6 6 0 -0.755791 -0.691699 -0.889909 7 6 0 1.102948 1.366410 0.286863 8 1 0 0.964182 2.445363 0.238203 9 6 0 1.102740 -1.366374 0.287050 10 1 0 0.963802 -2.445310 0.238517 11 6 0 2.082744 -0.778953 -0.707252 12 1 0 3.087760 -1.139951 -0.448757 13 1 0 1.882948 -1.172040 -1.713170 14 6 0 2.082734 0.778709 -0.707485 15 1 0 1.882683 1.171499 -1.713471 16 1 0 3.087810 1.139801 -0.449359 17 1 0 -0.450609 1.346229 -1.694853 18 1 0 -0.450554 -1.346231 -1.694801 19 8 0 -1.797200 -1.144061 -0.083130 20 8 0 -1.797184 1.144043 -0.083123 21 6 0 -2.587454 0.000023 0.207594 22 1 0 -3.494705 0.000047 -0.422386 23 1 0 -2.855574 0.000005 1.267787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534085 0.9990580 0.9274363 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537717247718 1.333836790548 2.771683949726 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 1.537717247718 1.333836790548 2.771683949726 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 1.537717247718 1.333836790548 2.771683949726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537717247718 1.333836790548 2.771683949726 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.700169847471 2.353763565696 4.345956209523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.700169847471 2.353763565696 4.345956209523 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.537465891038 -1.333390703546 2.771865363435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.537465891038 -1.333390703546 2.771865363435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.537465891038 -1.333390703546 2.771865363435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.537465891038 -1.333390703546 2.771865363435 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.699689816262 -2.352952747038 4.346251006800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.699689816262 -2.352952747038 4.346251006800 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.428275948218 1.307119868173 -1.681758038600 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.428275948218 1.307119868173 -1.681758038600 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.428275948218 1.307119868173 -1.681758038600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.428275948218 1.307119868173 -1.681758038600 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.428238176341 -1.307121594883 -1.681684339281 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 18 SP 3 bf 51 - 54 -1.428238176341 -1.307121594883 -1.681684339281 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 19 SP 1 bf 55 - 58 -1.428238176341 -1.307121594883 -1.681684339281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.428238176341 -1.307121594883 -1.681684339281 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.084269519863 2.582140736318 0.542092461567 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 2.084269519863 2.582140736318 0.542092461567 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 2.084269519863 2.582140736318 0.542092461567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.084269519863 2.582140736318 0.542092461567 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 1.822039800969 4.621066418845 0.450138387941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 1.822039800969 4.621066418845 0.450138387941 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 2.083876412093 -2.582072604010 0.542445840354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 2.083876412093 -2.582072604010 0.542445840354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 2.083876412093 -2.582072604010 0.542445840354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 2.083876412093 -2.582072604010 0.542445840354 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.821321624981 -4.620966156647 0.450731761947 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 1.821321624981 -4.620966156647 0.450731761947 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.935815590842 -1.472007805347 -1.336512633027 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 C11 Shell 34 SP 3 bf 100 - 103 3.935815590842 -1.472007805347 -1.336512633027 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 C11 Shell 35 SP 1 bf 104 - 107 3.935815590842 -1.472007805347 -1.336512633027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.935815590842 -1.472007805347 -1.336512633027 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 5.835020584100 -2.154195176318 -0.848027876306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 5.835020584100 -2.154195176318 -0.848027876306 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 3.558255861961 -2.214834578474 -3.237422165167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 3.558255861961 -2.214834578474 -3.237422165167 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.935796719078 1.471546782256 -1.336952939215 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 C14 Shell 42 SP 3 bf 119 - 122 3.935796719078 1.471546782256 -1.336952939215 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 C14 Shell 43 SP 1 bf 123 - 126 3.935796719078 1.471546782256 -1.336952939215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.935796719078 1.471546782256 -1.336952939215 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.557755122898 2.213812313267 -3.237990972733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.557755122898 2.213812313267 -3.237990972733 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.835115107726 2.153911754580 -0.849165491438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.835115107726 2.153911754580 -0.849165491438 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.851527742294 2.544004198661 -3.202808051591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.851527742294 2.544004198661 -3.202808051591 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851423851431 -2.544007825089 -3.202709785832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851423851431 -2.544007825089 -3.202709785832 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396215986068 -2.161961870760 -0.157092979518 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 O19 Shell 54 SP 3 bf 142 - 145 -3.396215986068 -2.161961870760 -0.157092979518 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 O19 Shell 55 SP 1 bf 146 - 149 -3.396215986068 -2.161961870760 -0.157092979518 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396215986068 -2.161961870760 -0.157092979518 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396185712995 2.161928052800 -0.157079751435 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 O20 Shell 58 SP 3 bf 157 - 160 -3.396185712995 2.161928052800 -0.157079751435 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 O20 Shell 59 SP 1 bf 161 - 164 -3.396185712995 2.161928052800 -0.157079751435 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396185712995 2.161928052800 -0.157079751435 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889579602757 0.000043575193 0.392295760739 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 C21 Shell 62 SP 3 bf 172 - 175 -4.889579602757 0.000043575193 0.392295760739 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 C21 Shell 63 SP 1 bf 176 - 179 -4.889579602757 0.000043575193 0.392295760739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889579602757 0.000043575193 0.392295760739 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.604035526543 0.000088943471 -0.798193908456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.604035526543 0.000088943471 -0.798193908456 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396252973507 0.000009564511 2.395770178742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396252973507 0.000009564511 2.395770178742 0.1612777588D+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 649.1458146460 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -500.490614960 A.U. after 15 cycles NFock= 15 Conv=0.50D-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 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18499 -10.16919 Alpha occ. eigenvalues -- -10.16870 -1.10211 -1.00641 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49470 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00463 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18003 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37586 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48726 0.50572 0.53037 Alpha virt. eigenvalues -- 0.53414 0.54683 0.57016 0.57365 0.58247 Alpha virt. eigenvalues -- 0.58295 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69179 0.72548 0.73817 0.74711 Alpha virt. eigenvalues -- 0.76307 0.80487 0.81306 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07610 1.12044 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20298 1.25151 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67988 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75981 1.79217 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96128 1.96315 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02322 2.05926 2.07780 Alpha virt. eigenvalues -- 2.09880 2.11357 2.18126 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26188 2.27821 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51088 2.55043 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80345 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01190 4.12430 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28835 4.36077 4.37990 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23737 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00091 0.00032 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 8 3PY 0.00027 -0.00010 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00005 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 17 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 18 3 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 19 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 20 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 21 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 22 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 23 3S 0.00083 -0.00050 0.00056 0.00021 -0.00042 24 3PX -0.00008 0.00006 -0.00004 -0.00015 0.00041 25 3PY 0.00025 -0.00015 -0.00012 0.00018 -0.00110 26 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 27 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 28 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 29 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 30 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 32 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 33 4 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 34 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 35 5 C 1S 0.00001 0.00000 -0.00012 0.70195 0.70245 36 2S 0.00025 0.00016 -0.00037 0.03460 0.03562 37 2PX -0.00025 -0.00004 -0.00006 -0.00042 -0.00032 38 2PY 0.00013 0.00008 0.00013 0.00028 -0.00007 39 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 40 3S -0.00203 -0.00050 0.00100 -0.00727 -0.01891 41 3PX 0.00112 -0.00012 -0.00084 -0.00005 -0.00002 42 3PY -0.00063 -0.00025 -0.00051 -0.00055 0.00447 43 3PZ -0.00103 0.00008 0.00071 -0.00060 -0.00249 44 4XX 0.00010 0.00001 0.00012 -0.00638 -0.00611 45 4YY 0.00013 -0.00007 -0.00003 -0.00643 -0.00590 46 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00607 47 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 48 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 49 4YZ 0.00005 0.00005 0.00001 -0.00008 -0.00001 50 6 C 1S -0.00001 0.00000 -0.00012 0.70211 -0.70230 51 2S -0.00004 0.00029 -0.00037 0.03460 -0.03562 52 2PX 0.00013 -0.00022 -0.00006 -0.00042 0.00032 53 2PY 0.00003 -0.00015 -0.00013 -0.00028 -0.00007 54 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 55 3S 0.00092 -0.00188 0.00100 -0.00727 0.01891 56 3PX -0.00081 0.00079 -0.00084 -0.00005 0.00002 57 3PY -0.00021 0.00064 0.00051 0.00055 0.00447 58 3PZ 0.00072 -0.00074 0.00071 -0.00060 0.00249 59 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 60 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00590 61 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 62 4XY 0.00000 0.00008 -0.00004 0.00009 0.00004 63 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 64 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 65 7 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 66 2S -0.00013 -0.00004 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2PX 0.60692 21 2PY 0.74878 22 2PZ 0.72129 23 3S 0.49783 24 3PX 0.40291 25 3PY 0.20002 26 3PZ 0.21535 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00312 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34344 35 5 C 1S 1.99220 36 2S 0.70368 37 2PX 0.60645 38 2PY 0.75457 39 2PZ 0.64392 40 3S 0.48906 41 3PX 0.27368 42 3PY 0.17606 43 3PZ 0.24781 44 4XX -0.00673 45 4YY 0.00492 46 4ZZ -0.00147 47 4XY 0.01211 48 4XZ 0.01183 49 4YZ 0.01347 50 6 C 1S 1.99220 51 2S 0.70367 52 2PX 0.60645 53 2PY 0.75457 54 2PZ 0.64392 55 3S 0.48907 56 3PX 0.27367 57 3PY 0.17607 58 3PZ 0.24782 59 4XX -0.00673 60 4YY 0.00492 61 4ZZ -0.00147 62 4XY 0.01212 63 4XZ 0.01183 64 4YZ 0.01347 65 7 C 1S 1.99262 66 2S 0.70375 67 2PX 0.60225 68 2PY 0.72573 69 2PZ 0.69718 70 3S 0.58675 71 3PX 0.33969 72 3PY 0.24537 73 3PZ 0.24615 74 4XX -0.01606 75 4YY 0.01166 76 4ZZ -0.00554 77 4XY 0.00345 78 4XZ 0.00783 79 4YZ 0.00693 80 8 H 1S 0.53316 81 2S 0.34212 82 9 C 1S 1.99262 83 2S 0.70375 84 2PX 0.60227 85 2PY 0.72573 86 2PZ 0.69716 87 3S 0.58676 88 3PX 0.33965 89 3PY 0.24539 90 3PZ 0.24618 91 4XX -0.01606 92 4YY 0.01166 93 4ZZ -0.00554 94 4XY 0.00345 95 4XZ 0.00783 96 4YZ 0.00693 97 10 H 1S 0.53316 98 2S 0.34211 99 11 C 1S 1.99218 100 2S 0.68146 101 2PX 0.70886 102 2PY 0.68425 103 2PZ 0.71024 104 3S 0.58577 105 3PX 0.31164 106 3PY 0.27244 107 3PZ 0.30475 108 4XX 0.00442 109 4YY -0.00230 110 4ZZ 0.00462 111 4XY 0.00713 112 4XZ 0.00536 113 4YZ 0.00752 114 12 H 1S 0.52925 115 2S 0.32172 116 13 H 1S 0.53342 117 2S 0.33923 118 14 C 1S 1.99218 119 2S 0.68146 120 2PX 0.70886 121 2PY 0.68424 122 2PZ 0.71024 123 3S 0.58577 124 3PX 0.31165 125 3PY 0.27243 126 3PZ 0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00713 131 4XZ 0.00535 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33924 135 16 H 1S 0.52925 136 2S 0.32172 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31108 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96623 145 2PZ 1.04403 146 3S 1.01132 147 3PX 0.48632 148 3PY 0.56112 149 3PZ 0.60070 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90463 159 2PY 0.96625 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48632 163 3PY 0.56111 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71163 173 2PX 0.67633 174 2PY 0.53364 175 2PZ 0.77481 176 3S 0.44892 177 3PX 0.18877 178 3PY 0.10121 179 3PZ 0.28838 180 4XX 0.00762 181 4YY 0.00403 182 4ZZ 0.01051 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01271 186 22 H 1S 0.54065 187 2S 0.33336 188 23 H 1S 0.54105 189 2S 0.30639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863792 0.366953 0.513952 -0.050064 -0.014266 -0.027130 2 H 0.366953 0.612022 -0.050065 -0.007056 0.000047 0.000247 3 C 0.513952 -0.050065 4.863832 0.366955 -0.027135 -0.014271 4 H -0.050064 -0.007056 0.366955 0.612020 0.000247 0.000046 5 C -0.014266 0.000047 -0.027135 0.000247 4.925742 0.511373 6 C -0.027130 0.000247 -0.014271 0.000046 0.511373 4.925748 7 C 0.567506 -0.049074 -0.040491 0.005863 0.108706 -0.005100 8 H -0.038394 -0.007910 0.007057 -0.000146 -0.008925 0.000944 9 C -0.040493 0.005863 0.567487 -0.049075 -0.005100 0.108714 10 H 0.007057 -0.000146 -0.038394 -0.007909 0.000944 -0.008928 11 C -0.030107 -0.000116 -0.024789 0.005621 -0.008673 -0.016335 12 H 0.001828 -0.000002 -0.005808 -0.000064 0.000388 0.002107 13 H 0.000899 0.000016 0.003490 -0.000185 0.000464 -0.005286 14 C -0.024789 0.005621 -0.030112 -0.000116 -0.016326 -0.008673 15 H 0.003489 -0.000185 0.000899 0.000016 -0.005289 0.000464 16 H -0.005804 -0.000064 0.001827 -0.000002 0.002107 0.000388 17 H -0.000239 -0.000105 0.001156 0.000012 0.363405 -0.045547 18 H 0.001155 0.000012 -0.000238 -0.000105 -0.045546 0.363404 19 O 0.002492 -0.000013 0.001626 0.000455 -0.040880 0.232670 20 O 0.001626 0.000454 0.002495 -0.000013 0.232674 -0.040880 21 C 0.002102 0.000109 0.002103 0.000109 -0.062528 -0.062524 22 H 0.000173 0.000002 0.000173 0.000002 0.005053 0.005053 23 H -0.000028 0.000088 -0.000028 0.000088 0.005086 0.005084 7 8 9 10 11 12 1 C 0.567506 -0.038394 -0.040493 0.007057 -0.030107 0.001828 2 H -0.049074 -0.007910 0.005863 -0.000146 -0.000116 -0.000002 3 C -0.040491 0.007057 0.567487 -0.038394 -0.024789 -0.005808 4 H 0.005863 -0.000146 -0.049075 -0.007909 0.005621 -0.000064 5 C 0.108706 -0.008925 -0.005100 0.000944 -0.008673 0.000388 6 C -0.005100 0.000944 0.108714 -0.008928 -0.016335 0.002107 7 C 4.996672 0.361732 -0.023115 0.000197 -0.035073 0.002204 8 H 0.361732 0.610158 0.000197 -0.000003 0.005215 -0.000109 9 C -0.023115 0.000197 4.996705 0.361733 0.371267 -0.034291 10 H 0.000197 -0.000003 0.361733 0.610153 -0.053189 -0.000543 11 C -0.035073 0.005215 0.371267 -0.053189 5.075036 0.368643 12 H 0.002204 -0.000109 -0.034291 -0.000543 0.368643 0.601478 13 H 0.001630 -0.000165 -0.037708 -0.001213 0.356906 -0.043452 14 C 0.371278 -0.053191 -0.035068 0.005215 0.329145 -0.035153 15 H -0.037714 -0.001211 0.001628 -0.000165 -0.028743 0.004712 16 H -0.034288 -0.000544 0.002206 -0.000109 -0.035152 -0.010680 17 H -0.025384 0.000008 0.001566 -0.000045 0.000177 0.000014 18 H 0.001566 -0.000045 -0.025388 0.000007 -0.002063 -0.000275 19 O -0.000064 -0.000014 -0.020460 0.000695 0.000367 -0.000024 20 O -0.020453 0.000694 -0.000065 -0.000014 0.000172 -0.000001 21 C 0.001063 -0.000074 0.001063 -0.000074 0.000003 0.000000 22 H -0.000104 0.000000 -0.000104 0.000000 0.000003 0.000000 23 H 0.000223 0.000003 0.000223 0.000003 -0.000003 0.000000 13 14 15 16 17 18 1 C 0.000899 -0.024789 0.003489 -0.005804 -0.000239 0.001155 2 H 0.000016 0.005621 -0.000185 -0.000064 -0.000105 0.000012 3 C 0.003490 -0.030112 0.000899 0.001827 0.001156 -0.000238 4 H -0.000185 -0.000116 0.000016 -0.000002 0.000012 -0.000105 5 C 0.000464 -0.016326 -0.005289 0.002107 0.363405 -0.045546 6 C -0.005286 -0.008673 0.000464 0.000388 -0.045547 0.363404 7 C 0.001630 0.371278 -0.037714 -0.034288 -0.025384 0.001566 8 H -0.000165 -0.053191 -0.001211 -0.000544 0.000008 -0.000045 9 C -0.037708 -0.035068 0.001628 0.002206 0.001566 -0.025388 10 H -0.001213 0.005215 -0.000165 -0.000109 -0.000045 0.000007 11 C 0.356906 0.329145 -0.028743 -0.035152 0.000177 -0.002063 12 H -0.043452 -0.035153 0.004712 -0.010680 0.000014 -0.000275 13 H 0.625249 -0.028744 -0.011485 0.004710 -0.000510 0.007910 14 C -0.028744 5.075035 0.356900 0.368643 -0.002067 0.000177 15 H -0.011485 0.356900 0.625266 -0.043456 0.007913 -0.000511 16 H 0.004710 0.368643 -0.043456 0.601480 -0.000275 0.000014 17 H -0.000510 -0.002067 0.007913 -0.000275 0.566952 -0.000240 18 H 0.007910 0.000177 -0.000511 0.000014 -0.000240 0.566960 19 O 0.000142 0.000172 -0.000004 -0.000001 0.002094 -0.034867 20 O -0.000004 0.000367 0.000142 -0.000024 -0.034866 0.002095 21 C -0.000011 0.000003 -0.000011 0.000000 0.005509 0.005509 22 H 0.000001 0.000003 0.000001 0.000000 0.000721 0.000721 23 H -0.000001 -0.000003 -0.000001 0.000000 -0.000316 -0.000316 19 20 21 22 23 1 C 0.002492 0.001626 0.002102 0.000173 -0.000028 2 H -0.000013 0.000454 0.000109 0.000002 0.000088 3 C 0.001626 0.002495 0.002103 0.000173 -0.000028 4 H 0.000455 -0.000013 0.000109 0.000002 0.000088 5 C -0.040880 0.232674 -0.062528 0.005053 0.005086 6 C 0.232670 -0.040880 -0.062524 0.005053 0.005084 7 C -0.000064 -0.020453 0.001063 -0.000104 0.000223 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 C -0.020460 -0.000065 0.001063 -0.000104 0.000223 10 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 11 C 0.000367 0.000172 0.000003 0.000003 -0.000003 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 14 C 0.000172 0.000367 0.000003 0.000003 -0.000003 15 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 16 H -0.000001 -0.000024 0.000000 0.000000 0.000000 17 H 0.002094 -0.034866 0.005509 0.000721 -0.000316 18 H -0.034867 0.002095 0.005509 0.000721 -0.000316 19 O 8.198907 -0.046012 0.265662 -0.050466 -0.034080 20 O -0.046012 8.198864 0.265678 -0.050470 -0.034080 21 C 0.265662 0.265678 4.653274 0.344917 0.370055 22 H -0.050466 -0.050470 0.344917 0.685992 -0.067661 23 H -0.034080 -0.034080 0.370055 -0.067661 0.603105 Mulliken charges: 1 1 C -0.101712 2 H 0.123303 3 C -0.101719 4 H 0.123304 5 C 0.078434 6 C 0.078430 7 C -0.147778 8 H 0.124720 9 C -0.147785 10 H 0.124726 11 C -0.278314 12 H 0.149027 13 H 0.127349 14 C -0.278318 15 H 0.127346 16 H 0.149023 17 H 0.160066 18 H 0.160063 19 O -0.478397 20 O -0.478379 21 C 0.208060 22 H 0.125992 23 H 0.152559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021591 3 C 0.021584 5 C 0.238500 6 C 0.238494 7 C -0.023058 9 C -0.023059 11 C -0.001938 14 C -0.001949 19 O -0.478397 20 O -0.478379 21 C 0.486611 Electronic spatial extent (au): = 1485.1618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0001 Z= -1.0844 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3027 ZZ= -62.1441 XY= -0.0003 XZ= -2.8241 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3012 ZZ= 1.8573 XY= -0.0003 XZ= -2.8241 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7695 YYY= 0.0006 ZZZ= -0.9056 XYY= 4.0794 XXY= 0.0010 XXZ= 0.4485 XZZ= -11.0219 YZZ= 0.0005 YYZ= -2.8062 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8906 YYYY= -453.5179 ZZZZ= -374.8266 XXXY= -0.0027 XXXZ= -18.8573 YYYX= 0.0012 YYYZ= 0.0004 ZZZX= -10.3944 ZZZY= 0.0015 XXYY= -281.2196 XXZZ= -255.2278 YYZZ= -134.5011 XXYZ= -0.0018 YYXZ= -1.1864 ZZXY= -0.0003 N-N= 6.491458146460D+02 E-N=-2.463399209836D+03 KE= 4.958691983219D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026240 2 O -19.168144 29.026379 3 O -10.286020 15.888299 4 O -10.237374 15.880865 5 O -10.236767 15.892189 6 O -10.185790 15.881680 7 O -10.185620 15.887777 8 O -10.185001 15.891291 9 O -10.184986 15.885118 10 O -10.169188 15.876567 11 O -10.168699 15.886142 12 O -1.102112 2.290475 13 O -1.006408 2.783786 14 O -0.830588 1.393761 15 O -0.761102 1.732924 16 O -0.735994 1.473517 17 O -0.729961 1.511912 18 O -0.641461 1.871428 19 O -0.607853 1.696697 20 O -0.606736 1.505202 21 O -0.585297 1.405905 22 O -0.528811 1.344189 23 O -0.500665 1.235584 24 O -0.494697 0.988564 25 O -0.470844 1.372458 26 O -0.453096 1.129697 27 O -0.451442 1.558036 28 O -0.439880 1.455918 29 O -0.408476 1.373778 30 O -0.397519 1.222870 31 O -0.388485 1.335133 32 O -0.379532 1.738072 33 O -0.362680 1.577100 34 O -0.351210 2.030681 35 O -0.345833 1.372131 36 O -0.328507 2.080167 37 O -0.322523 1.474547 38 O -0.317250 1.376137 39 O -0.274655 1.485654 40 O -0.196483 1.364445 41 O -0.190513 1.731287 42 V -0.004629 1.485927 43 V 0.015437 1.609534 44 V 0.080998 0.915241 45 V 0.109309 1.687676 46 V 0.112669 1.183675 47 V 0.119658 0.934067 48 V 0.130577 1.027796 49 V 0.133834 1.168572 50 V 0.145664 1.769726 51 V 0.154504 1.476307 52 V 0.169646 1.340571 53 V 0.171658 1.166036 54 V 0.175190 1.480496 55 V 0.180033 1.674083 56 V 0.197234 1.279991 57 V 0.202998 1.210205 58 V 0.212514 2.247681 59 V 0.242901 1.377327 60 V 0.243184 1.426401 61 V 0.247893 1.298376 62 V 0.305772 1.659911 63 V 0.317426 1.461589 64 V 0.328678 1.784288 65 V 0.375858 2.420806 66 V 0.435521 1.974840 67 V 0.470783 1.836589 68 V 0.482678 1.849510 69 V 0.487258 1.724272 70 V 0.505715 1.942867 71 V 0.530374 2.084312 72 V 0.534140 2.113232 73 V 0.546827 2.682715 74 V 0.570164 2.010903 75 V 0.573650 2.105068 76 V 0.582472 1.892619 77 V 0.582946 2.333177 78 V 0.605968 2.037460 79 V 0.626451 1.941429 80 V 0.646692 2.544805 81 V 0.651724 2.585738 82 V 0.680295 2.396407 83 V 0.691787 2.207485 84 V 0.725483 2.419989 85 V 0.738170 2.502905 86 V 0.747111 2.102199 87 V 0.763069 2.595471 88 V 0.804866 2.690019 89 V 0.813061 2.493382 90 V 0.824736 2.636249 91 V 0.835684 2.550230 92 V 0.847815 2.543748 93 V 0.849107 2.717520 94 V 0.859094 2.467482 95 V 0.866606 2.758928 96 V 0.882280 2.477093 97 V 0.888056 2.763391 98 V 0.891084 2.716551 99 V 0.897249 2.421028 100 V 0.904018 2.640380 101 V 0.919499 2.645879 102 V 0.950536 2.581759 103 V 0.962273 2.723195 104 V 0.973368 2.502587 105 V 0.985614 2.701876 106 V 1.011359 2.626815 107 V 1.053445 2.444117 108 V 1.076099 2.863436 109 V 1.120442 2.669957 110 V 1.129658 2.448892 111 V 1.140311 2.491362 112 V 1.148097 2.912702 113 V 1.199619 2.731570 114 V 1.202976 2.410024 115 V 1.251514 2.443030 116 V 1.289970 2.614359 117 V 1.314332 3.088423 118 V 1.329334 2.513739 119 V 1.399921 2.550931 120 V 1.415031 2.593807 121 V 1.441402 2.613789 122 V 1.462982 2.614745 123 V 1.486726 2.665653 124 V 1.533139 2.751264 125 V 1.563843 2.815583 126 V 1.584157 2.784682 127 V 1.628997 2.826460 128 V 1.644012 2.794661 129 V 1.679883 2.875149 130 V 1.732431 2.883931 131 V 1.746849 2.873360 132 V 1.759811 3.108675 133 V 1.792166 3.008097 134 V 1.857995 3.081153 135 V 1.870891 3.167590 136 V 1.893808 3.375218 137 V 1.898625 3.266091 138 V 1.944169 3.272849 139 V 1.961285 3.454028 140 V 1.963147 3.439893 141 V 1.988869 3.731316 142 V 2.013148 3.677646 143 V 2.015459 3.676299 144 V 2.023220 3.500423 145 V 2.059258 3.569024 146 V 2.077802 3.498392 147 V 2.098804 3.469747 148 V 2.113571 3.535445 149 V 2.181255 3.674380 150 V 2.183744 3.631601 151 V 2.237837 3.551401 152 V 2.261880 3.625868 153 V 2.278205 3.580877 154 V 2.279617 3.533962 155 V 2.316279 3.724481 156 V 2.318615 3.591504 157 V 2.372395 3.754118 158 V 2.414588 3.847201 159 V 2.448601 3.809402 160 V 2.459882 3.794932 161 V 2.464068 3.874422 162 V 2.482333 3.840143 163 V 2.510880 4.035296 164 V 2.550426 3.953378 165 V 2.590785 4.382855 166 V 2.633656 4.414791 167 V 2.648736 4.252938 168 V 2.674127 4.230545 169 V 2.691905 4.389544 170 V 2.701506 4.314839 171 V 2.754750 4.306814 172 V 2.767607 4.287647 173 V 2.803451 4.638500 174 V 2.888682 4.501875 175 V 2.896742 4.660065 176 V 2.943392 4.756896 177 V 3.132752 4.935444 178 V 3.137583 4.878529 179 V 4.011895 10.923883 180 V 4.124298 10.774136 181 V 4.127724 10.127369 182 V 4.223114 10.317932 183 V 4.288351 10.231836 184 V 4.360771 10.435602 185 V 4.379904 10.329686 186 V 4.448625 10.394593 187 V 4.509002 10.502715 188 V 4.603257 10.567472 189 V 4.870950 11.529646 Total kinetic energy from orbitals= 4.958691983219D+02 1|1| IMPERIAL COLLEGE-CHWS-118|SP|RB3LYP|6-31G(d)|C9H12O2|JS6815|19-No v-2017|0||# b3lyp/6-31g(d) geom=connectivity gfprint pop=full||Title C ard Required||0,1|C,0,0.813725,0.705836,1.466712|H,0,0.370514,1.245558 ,2.299781|C,0,0.813592,-0.7056,1.466808|H,0,0.37026,-1.245129,2.299937 |C,0,-0.755811,0.691698,-0.889948|C,0,-0.755791,-0.691699,-0.889909|C, 0,1.102948,1.36641,0.286863|H,0,0.964182,2.445363,0.238203|C,0,1.10274 ,-1.366374,0.28705|H,0,0.963802,-2.44531,0.238517|C,0,2.082744,-0.7789 53,-0.707252|H,0,3.08776,-1.139951,-0.448757|H,0,1.882948,-1.17204,-1. 71317|C,0,2.082734,0.778709,-0.707485|H,0,1.882683,1.171499,-1.713471| H,0,3.08781,1.139801,-0.449359|H,0,-0.450609,1.346229,-1.694853|H,0,-0 .450554,-1.346231,-1.694801|O,0,-1.7972,-1.144061,-0.08313|O,0,-1.7971 84,1.144043,-0.083123|C,0,-2.587454,0.000023,0.207594|H,0,-3.494705,0. 000047,-0.422386|H,0,-2.855574,0.000005,1.267787||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.490615|RMSD=5.036e-009|Dipole=0.0502052,0.00003 34,-0.4266207|Quadrupole=0.3300397,-1.7109192,1.3808795,-0.0002252,-2. 0996554,-0.0000244|PG=C01 [X(C9H12O2)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 15:21:27 2017.