Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Mar-2018 ****************************************** %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Exercise 2\Exo Product\Exo Product\Exo Oxone SM Opt B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine 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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.31402 -0.73082 -0.85204 C -1.74277 -1.42052 0.1467 C -1.74269 1.42053 0.14686 C -2.31397 0.73097 -0.85197 H -2.80536 -1.2228 -1.68829 H -2.80526 1.22307 -1.68817 C 1.29783 -0.67215 -1.0803 H 0.82307 -1.44889 -1.63978 C 1.29787 0.67227 -1.08023 H 0.82315 1.4491 -1.63963 H -1.74224 2.50939 0.1672 H -1.74239 -2.50939 0.16694 C -1.05595 0.77128 1.31056 H -0.00352 1.13495 1.33616 H -1.52397 1.13793 2.2478 C -1.05596 -0.77144 1.31045 H -0.00353 -1.13513 1.33594 H -1.52392 -1.13822 2.24768 O 2.12366 1.16611 -0.05531 O 2.1236 -1.16614 -0.05543 C 2.69352 -0.00006 0.60774 H 2.36445 -0.0001 1.65431 H 3.77835 -0.00008 0.43913 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314020 -0.730823 -0.852044 2 6 0 -1.742773 -1.420522 0.146700 3 6 0 -1.742692 1.420530 0.146856 4 6 0 -2.313969 0.730973 -0.851968 5 1 0 -2.805363 -1.222804 -1.688285 6 1 0 -2.805263 1.223073 -1.688168 7 6 0 1.297830 -0.672149 -1.080295 8 1 0 0.823065 -1.448891 -1.639776 9 6 0 1.297868 0.672273 -1.080227 10 1 0 0.823148 1.449096 -1.639632 11 1 0 -1.742238 2.509394 0.167204 12 1 0 -1.742393 -2.509388 0.166935 13 6 0 -1.055954 0.771279 1.310557 14 1 0 -0.003520 1.134954 1.336162 15 1 0 -1.523973 1.137931 2.247804 16 6 0 -1.055961 -0.771439 1.310451 17 1 0 -0.003528 -1.135130 1.335939 18 1 0 -1.523922 -1.138215 2.247677 19 8 0 2.123665 1.166112 -0.055314 20 8 0 2.123598 -1.166136 -0.055428 21 6 0 2.693519 -0.000061 0.607743 22 1 0 2.364448 -0.000103 1.654309 23 1 0 3.778346 -0.000084 0.439126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 2.841052 0.000000 4 C 1.461796 2.439781 1.341453 0.000000 5 H 1.087549 2.129638 3.388839 2.181316 0.000000 6 H 2.181314 3.388838 2.129638 1.087549 2.445877 7 C 3.619531 3.363160 3.889727 3.881492 4.184384 8 H 3.313223 3.126632 4.243671 3.900440 3.635789 9 C 3.881556 3.889812 3.363127 3.619519 4.560434 10 H 3.900534 4.243777 3.126642 3.313249 4.506385 11 H 3.444533 3.929970 1.089054 2.127997 4.301439 12 H 2.127996 1.089054 3.929969 3.444532 2.495405 13 C 2.918199 2.574932 1.499112 2.502147 4.003730 14 H 3.688872 3.312141 2.126199 3.207692 4.749382 15 H 3.704791 3.317860 2.131122 3.224639 4.765273 16 C 2.502148 1.499112 2.574933 2.918198 3.500936 17 H 3.207664 2.126196 3.312100 3.688823 4.123578 18 H 3.224669 2.131126 3.317904 3.704840 4.140174 19 O 4.891440 4.656268 3.879989 4.529525 5.715665 20 O 4.529520 3.879999 4.656174 4.891370 5.192696 21 C 5.266919 4.680914 4.680861 5.266887 6.083136 22 H 5.357595 4.599972 4.599914 5.357563 6.276534 23 H 6.270409 5.708407 5.708365 6.270380 7.026105 6 7 8 9 10 6 H 0.000000 7 C 4.560345 0.000000 8 H 4.506273 1.068527 0.000000 9 C 4.184335 1.344422 2.244520 0.000000 10 H 3.635768 2.244518 2.897987 1.068526 0.000000 11 H 2.495406 4.573891 5.051136 3.764750 3.312113 12 H 4.301438 3.764835 3.312164 4.574010 5.051265 13 C 3.500936 3.652391 4.142986 3.356505 3.562875 14 H 4.123603 3.286092 4.026873 2.783275 3.104419 15 H 4.140148 4.723897 5.226233 4.388099 4.551699 16 C 4.003730 3.356465 3.562797 3.652418 4.143044 17 H 4.749322 2.783176 3.104284 3.286061 4.026865 18 H 4.765332 4.388041 4.551611 4.723908 5.226288 19 O 5.192667 2.260927 3.322698 1.405797 2.069176 20 O 5.715578 1.405798 2.069177 2.260927 3.322696 21 C 6.083080 2.291096 3.263288 2.291095 3.263286 22 H 6.276482 3.011209 3.914824 3.011207 3.914822 23 H 7.026052 2.985510 3.892886 2.985510 3.892885 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190727 3.541447 0.000000 14 H 2.505731 4.203808 1.113792 0.000000 15 H 2.501489 4.204838 1.109913 1.772816 0.000000 16 C 3.541448 2.190727 1.542718 2.177757 2.177926 17 H 4.203761 2.505755 2.177760 2.270084 2.882717 18 H 4.204888 2.501466 2.177925 2.882669 2.276146 19 O 4.098674 5.339017 3.483027 2.542065 4.313978 20 O 5.338893 4.098739 3.965986 3.428727 4.890642 21 C 5.115406 5.115501 3.891974 3.015439 4.666055 22 H 5.037254 5.037354 3.523116 2.645155 4.094774 23 H 6.070278 6.070359 4.972409 4.049135 5.716728 16 17 18 19 20 16 C 0.000000 17 H 1.113794 0.000000 18 H 1.109912 1.772815 0.000000 19 O 3.966036 3.428739 4.890663 0.000000 20 O 3.482959 2.541954 4.313870 2.332248 0.000000 21 C 3.891969 3.015413 4.666003 1.457511 1.457510 22 H 3.523123 2.645176 4.094729 2.083469 2.083469 23 H 4.972396 4.049095 5.716664 2.083855 2.083855 21 22 23 21 C 0.000000 22 H 1.097082 0.000000 23 H 1.097853 1.864344 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 -2.314020 -0.730823 -0.852044 2 6 0 -1.742773 -1.420522 0.146700 3 6 0 -1.742692 1.420530 0.146856 4 6 0 -2.313969 0.730973 -0.851968 5 1 0 -2.805363 -1.222804 -1.688285 6 1 0 -2.805263 1.223073 -1.688168 7 6 0 1.297830 -0.672149 -1.080295 8 1 0 0.823065 -1.448891 -1.639776 9 6 0 1.297868 0.672273 -1.080227 10 1 0 0.823148 1.449096 -1.639632 11 1 0 -1.742238 2.509394 0.167204 12 1 0 -1.742393 -2.509388 0.166935 13 6 0 -1.055954 0.771279 1.310557 14 1 0 -0.003520 1.134954 1.336162 15 1 0 -1.523973 1.137931 2.247804 16 6 0 -1.055961 -0.771439 1.310451 17 1 0 -0.003528 -1.135130 1.335939 18 1 0 -1.523922 -1.138215 2.247677 19 8 0 2.123665 1.166112 -0.055314 20 8 0 2.123598 -1.166136 -0.055428 21 6 0 2.693519 -0.000061 0.607743 22 1 0 2.364448 -0.000103 1.654309 23 1 0 3.778346 -0.000084 0.439126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406660 0.7571926 0.7189698 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.372864062597 -1.381055420802 -1.610129744032 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 -4.372864062597 -1.381055420802 -1.610129744032 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 -4.372864062597 -1.381055420802 -1.610129744032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.372864062597 -1.381055420802 -1.610129744032 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.293363696882 -2.684397660264 0.277222892831 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 -3.293363696882 -2.684397660264 0.277222892831 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 -3.293363696882 -2.684397660264 0.277222892831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.293363696882 -2.684397660264 0.277222892831 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.293210552785 2.684412549020 0.277517690107 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 -3.293210552785 2.684412549020 0.277517690107 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 -3.293210552785 2.684412549020 0.277517690107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.293210552785 2.684412549020 0.277517690107 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.372767647316 1.381338681345 -1.609986124846 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 -4.372767647316 1.381338681345 -1.609986124846 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 -4.372767647316 1.381338681345 -1.609986124846 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.372767647316 1.381338681345 -1.609986124846 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.301367783117 -2.310764760193 -3.190396215123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.301367783117 -2.310764760193 -3.190396215123 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.301178744833 2.311272924529 -3.190175117165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.301178744833 2.311272924529 -3.190175117165 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 2.452543272042 -1.270177726657 -2.041461623589 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 2.452543272042 -1.270177726657 -2.041461623589 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 2.452543272042 -1.270177726657 -2.041461623589 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 2.452543272042 -1.270177726657 -2.041461623589 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 1.555367423707 -2.738007369820 -3.098727490142 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 1.555367423707 -2.738007369820 -3.098727490142 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 2.452615117732 1.270411660368 -2.041333122212 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 2.452615117732 1.270411660368 -2.041333122212 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 2.452615117732 1.270411660368 -2.041333122212 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 2.452615117732 1.270411660368 -2.041333122212 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.555524348786 2.738394396841 -3.098455369579 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 1.555524348786 2.738394396841 -3.098455369579 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.292352587885 4.742067304967 0.315969837459 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 -3.292352587885 4.742067304967 0.315969837459 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.292645630187 -4.742056195685 0.315461501130 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 -3.292645630187 -4.742056195685 0.315461501130 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.995463825171 1.457505949080 2.476593880673 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 C13 Shell 38 SP 3 bf 104 - 107 -1.995463825171 1.457505949080 2.476593880673 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 C13 Shell 39 SP 1 bf 108 - 111 -1.995463825171 1.457505949080 2.476593880673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.995463825171 1.457505949080 2.476593880673 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.006651782469 2.144752072200 2.524980318305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.006651782469 2.144752072200 2.524980318305 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.879891550314 2.150377827721 4.247734029541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.879891550314 2.150377827721 4.247734029541 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.995477094675 -1.457808571193 2.476393569702 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 -1.995477094675 -1.457808571193 2.476393569702 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 -1.995477094675 -1.457808571193 2.476393569702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.995477094675 -1.457808571193 2.476393569702 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.006666961229 -2.145084986446 2.524558909377 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 -0.006666961229 -2.145084986446 2.524558909377 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.879795235394 -2.150914750744 4.247494034322 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 -2.879795235394 -2.150914750744 4.247494034322 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 4.013145302350 2.203632101934 -0.104528242178 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 4.013145302350 2.203632101934 -0.104528242178 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 4.013145302350 2.203632101934 -0.104528242178 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 4.013145302350 2.203632101934 -0.104528242178 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 4.013018628079 -2.203677892034 -0.104743670957 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 4.013018628079 -2.203677892034 -0.104743670957 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 4.013018628079 -2.203677892034 -0.104743670957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 4.013018628079 -2.203677892034 -0.104743670957 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 5.090013266768 -0.000115506932 1.148467898315 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 5.090013266768 -0.000115506932 1.148467898315 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 5.090013266768 -0.000115506932 1.148467898315 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 5.090013266768 -0.000115506932 1.148467898315 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.468159198492 -0.000194866594 3.126191018304 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 4.468159198492 -0.000194866594 3.126191018304 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 7.140039198327 -0.000158999760 0.829827946966 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 7.140039198327 -0.000158999760 0.829827946966 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 611.5058835241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.56D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 379 IAlg= 4 N= 189 NDim= 189 NE2= 566512 trying DSYEV. SCF Done: E(RB3LYP) = -500.521572952 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17541 -19.17541 -10.29679 -10.23328 -10.23248 Alpha occ. eigenvalues -- -10.18178 -10.18158 -10.18004 -10.18003 -10.17614 Alpha occ. eigenvalues -- -10.17581 -1.09165 -1.00223 -0.82663 -0.76411 Alpha occ. eigenvalues -- -0.73490 -0.73434 -0.64565 -0.61109 -0.61026 Alpha occ. eigenvalues -- -0.58445 -0.53214 -0.50604 -0.49706 -0.46514 Alpha occ. eigenvalues -- -0.44566 -0.44453 -0.43645 -0.41957 -0.40677 Alpha occ. eigenvalues -- -0.38891 -0.37836 -0.36411 -0.35369 -0.35035 Alpha occ. eigenvalues -- -0.33588 -0.32344 -0.31332 -0.30224 -0.19916 Alpha occ. eigenvalues -- -0.19144 Alpha virt. eigenvalues -- -0.01652 0.04052 0.07856 0.10243 0.10771 Alpha virt. eigenvalues -- 0.10805 0.12232 0.12660 0.14338 0.14631 Alpha virt. eigenvalues -- 0.15576 0.16625 0.16665 0.17681 0.18017 Alpha virt. eigenvalues -- 0.19897 0.20785 0.23975 0.24568 0.25729 Alpha virt. eigenvalues -- 0.27615 0.32754 0.34786 0.38813 0.42691 Alpha virt. eigenvalues -- 0.45922 0.48610 0.49274 0.51804 0.52335 Alpha virt. eigenvalues -- 0.54057 0.54192 0.55753 0.57394 0.58817 Alpha virt. eigenvalues -- 0.59190 0.60527 0.61176 0.63741 0.64211 Alpha virt. eigenvalues -- 0.67307 0.68753 0.68922 0.70803 0.71579 Alpha virt. eigenvalues -- 0.74266 0.78113 0.79221 0.80045 0.82216 Alpha virt. eigenvalues -- 0.84054 0.85225 0.85247 0.85763 0.87282 Alpha virt. eigenvalues -- 0.88267 0.88418 0.90205 0.91158 0.91357 Alpha virt. eigenvalues -- 0.93607 0.93876 0.94256 0.95687 1.00092 Alpha virt. eigenvalues -- 1.01471 1.05325 1.05582 1.08497 1.14151 Alpha virt. eigenvalues -- 1.15358 1.16642 1.18196 1.18204 1.22975 Alpha virt. eigenvalues -- 1.27289 1.28178 1.33817 1.38427 1.41605 Alpha virt. eigenvalues -- 1.41774 1.45280 1.47180 1.48041 1.50807 Alpha virt. eigenvalues -- 1.52288 1.56914 1.58034 1.70763 1.71857 Alpha virt. eigenvalues -- 1.72149 1.73274 1.84483 1.85673 1.87486 Alpha virt. eigenvalues -- 1.89404 1.90824 1.90841 1.91428 1.92664 Alpha virt. eigenvalues -- 1.94876 1.98577 2.01466 2.02627 2.03996 Alpha virt. eigenvalues -- 2.05282 2.13413 2.16595 2.18223 2.19489 Alpha virt. eigenvalues -- 2.21076 2.22796 2.22891 2.23837 2.24581 Alpha virt. eigenvalues -- 2.34032 2.37072 2.38526 2.39414 2.45628 Alpha virt. eigenvalues -- 2.49764 2.52264 2.56054 2.58237 2.59851 Alpha virt. eigenvalues -- 2.64781 2.66953 2.68170 2.71054 2.71113 Alpha virt. eigenvalues -- 2.73451 2.79213 2.83298 2.87920 2.98821 Alpha virt. eigenvalues -- 3.10123 3.23517 3.93312 4.00679 4.09888 Alpha virt. eigenvalues -- 4.17000 4.22289 4.22411 4.30188 4.36571 Alpha virt. eigenvalues -- 4.38585 4.47308 4.68870 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17541 -19.17541 -10.29679 -10.23328 -10.23248 1 1 C 1S 0.00001 0.00001 -0.00001 -0.00003 -0.00004 2 2S 0.00005 0.00002 -0.00002 -0.00001 -0.00007 3 2PX 0.00001 0.00001 -0.00001 -0.00003 -0.00004 4 2PY 0.00000 0.00001 -0.00001 -0.00002 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 6 3S -0.00068 -0.00015 0.00015 0.00010 0.00075 7 3PX -0.00023 -0.00006 0.00007 0.00005 0.00026 8 3PY -0.00015 0.00001 0.00001 0.00004 0.00033 9 3PZ -0.00030 -0.00006 0.00007 0.00003 0.00030 10 4XX 0.00001 0.00001 -0.00001 -0.00003 -0.00004 11 4YY 0.00001 0.00001 -0.00001 -0.00002 -0.00001 12 4ZZ 0.00002 0.00001 -0.00001 -0.00002 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 14 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 16 2 C 1S -0.00002 -0.00001 0.00001 -0.00005 -0.00006 17 2S -0.00006 -0.00004 0.00002 0.00000 -0.00002 18 2PX -0.00003 -0.00002 0.00002 -0.00008 -0.00008 19 2PY -0.00001 -0.00001 0.00002 -0.00002 -0.00007 20 2PZ -0.00001 0.00000 0.00000 0.00002 0.00001 21 3S 0.00068 0.00024 -0.00012 -0.00002 -0.00054 22 3PX 0.00002 0.00001 0.00001 0.00005 -0.00005 23 3PY 0.00036 0.00010 -0.00016 -0.00022 -0.00037 24 3PZ -0.00003 -0.00004 0.00007 -0.00003 -0.00008 25 4XX -0.00004 -0.00002 0.00002 -0.00006 -0.00010 26 4YY -0.00002 -0.00002 0.00001 -0.00007 -0.00009 27 4ZZ -0.00002 -0.00001 0.00001 -0.00002 -0.00003 28 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00001 31 3 C 1S 0.00002 -0.00001 0.00001 -0.00005 0.00006 32 2S 0.00006 -0.00004 0.00002 0.00000 0.00002 33 2PX 0.00003 -0.00002 0.00002 -0.00008 0.00008 34 2PY -0.00001 0.00001 -0.00002 0.00002 -0.00007 35 2PZ 0.00001 0.00000 0.00000 0.00002 -0.00001 36 3S -0.00067 0.00027 -0.00012 -0.00002 0.00054 37 3PX -0.00002 0.00001 0.00001 0.00005 0.00005 38 3PY 0.00035 -0.00012 0.00016 0.00021 -0.00037 39 3PZ 0.00003 -0.00004 0.00007 -0.00003 0.00008 40 4XX 0.00004 -0.00003 0.00002 -0.00006 0.00010 41 4YY 0.00002 -0.00002 0.00001 -0.00007 0.00009 42 4ZZ 0.00002 -0.00001 0.00001 -0.00002 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 46 4 C 1S -0.00001 0.00001 -0.00001 -0.00003 0.00004 47 2S -0.00005 0.00002 -0.00002 -0.00001 0.00007 48 2PX -0.00001 0.00001 -0.00001 -0.00003 0.00004 49 2PY 0.00000 -0.00001 0.00001 0.00002 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 51 3S 0.00067 -0.00018 0.00015 0.00010 -0.00075 52 3PX 0.00023 -0.00008 0.00007 0.00005 -0.00026 53 3PY -0.00015 0.00000 -0.00001 -0.00004 0.00033 54 3PZ 0.00030 -0.00007 0.00007 0.00003 -0.00030 55 4XX -0.00001 0.00001 -0.00001 -0.00003 0.00004 56 4YY -0.00001 0.00001 -0.00001 -0.00002 0.00001 57 4ZZ -0.00002 0.00001 -0.00001 -0.00002 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 59 4XZ 0.00001 -0.00001 0.00001 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 61 5 H 1S -0.00001 0.00000 0.00000 0.00001 0.00002 62 2S -0.00010 -0.00002 0.00002 -0.00001 0.00012 63 6 H 1S 0.00001 0.00000 0.00000 0.00001 -0.00002 64 2S 0.00010 -0.00002 0.00002 -0.00001 -0.00012 65 7 C 1S 0.00000 -0.00001 -0.00010 0.70171 0.70235 66 2S 0.00011 0.00020 -0.00035 0.03421 0.03506 67 2PX 0.00018 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0.001801 0.001924 0.373787 -0.034488 -0.033896 3 C 0.373786 -0.034487 -0.033897 -0.027990 0.001801 0.001924 4 C -0.022959 -0.001814 -0.001076 -0.033324 0.001481 0.001424 5 H -0.000130 0.000013 0.000012 0.006559 -0.000168 -0.000175 6 H 0.006559 -0.000168 -0.000175 -0.000130 0.000013 0.000012 7 C 0.001075 -0.000931 0.000021 0.000597 -0.005560 0.000218 8 H 0.000153 0.000032 -0.000003 -0.000637 -0.000829 0.000026 9 C 0.000597 -0.005559 0.000218 0.001075 -0.000931 0.000021 10 H -0.000637 -0.000829 0.000026 0.000153 0.000032 -0.000003 11 H -0.055616 -0.000774 -0.001032 0.004721 -0.000141 -0.000148 12 H 0.004721 -0.000141 -0.000148 -0.055616 -0.000774 -0.001033 13 C 5.083244 0.355918 0.361737 0.338708 -0.033062 -0.032580 14 H 0.355918 0.588680 -0.037915 -0.033063 -0.012483 0.004485 15 H 0.361737 -0.037915 0.608701 -0.032581 0.004485 -0.012658 16 C 0.338708 -0.033063 -0.032581 5.083251 0.355915 0.361737 17 H -0.033062 -0.012483 0.004485 0.355915 0.588675 -0.037915 18 H -0.032580 0.004485 -0.012658 0.361737 -0.037915 0.608701 19 O -0.005456 0.016247 0.000039 -0.000266 0.000595 -0.000006 20 O -0.000265 0.000595 -0.000006 -0.005458 0.016251 0.000039 21 C 0.000103 0.000172 -0.000025 0.000104 0.000172 -0.000025 22 H 0.001353 -0.002696 0.000011 0.001353 -0.002696 0.000011 23 H -0.000027 0.000250 0.000000 -0.000027 0.000250 0.000000 19 20 21 22 23 1 C 0.000008 0.000042 -0.000010 -0.000002 0.000000 2 C 0.000015 -0.000248 -0.000042 0.000022 -0.000001 3 C -0.000248 0.000015 -0.000042 0.000022 -0.000001 4 C 0.000042 0.000008 -0.000010 -0.000002 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C -0.041426 0.232522 -0.053413 0.005210 0.004714 8 H 0.002554 -0.037083 0.006072 -0.000188 -0.000146 9 C 0.232525 -0.041426 -0.053414 0.005210 0.004714 10 H -0.037083 0.002554 0.006072 -0.000188 -0.000146 11 H -0.000033 0.000000 0.000002 0.000001 0.000000 12 H 0.000000 -0.000033 0.000002 0.000001 0.000000 13 C -0.005456 -0.000265 0.000103 0.001353 -0.000027 14 H 0.016247 0.000595 0.000172 -0.002696 0.000250 15 H 0.000039 -0.000006 -0.000025 0.000011 0.000000 16 C -0.000266 -0.005458 0.000104 0.001353 -0.000027 17 H 0.000595 0.016251 0.000172 -0.002696 0.000250 18 H -0.000006 0.000039 -0.000025 0.000011 0.000000 19 O 8.200440 -0.038856 0.247210 -0.042926 -0.041173 20 O -0.038856 8.200440 0.247209 -0.042926 -0.041173 21 C 0.247210 0.247209 4.673151 0.360007 0.364232 22 H -0.042926 -0.042926 0.360007 0.623889 -0.061086 23 H -0.041173 -0.041173 0.364232 -0.061086 0.611828 Mulliken charges: 1 1 C -0.122854 2 C -0.110029 3 C -0.110027 4 C -0.122854 5 H 0.118185 6 H 0.118184 7 C 0.072351 8 H 0.168709 9 C 0.072357 10 H 0.168708 11 H 0.121699 12 H 0.121699 13 C -0.315908 14 H 0.161187 15 H 0.140917 16 C -0.315911 17 H 0.161193 18 H 0.140916 19 O -0.492202 20 O -0.492201 21 C 0.202473 22 H 0.155618 23 H 0.157792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004669 2 C 0.011669 3 C 0.011671 4 C -0.004670 7 C 0.241060 9 C 0.241064 13 C -0.013804 16 C -0.013802 19 O -0.492202 20 O -0.492201 21 C 0.515882 Electronic spatial extent (au): = 1790.1940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1191 Y= 0.0000 Z= 0.0192 Tot= 0.1206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4453 YY= -65.7303 ZZ= -60.7481 XY= -0.0002 XZ= 3.3604 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1374 YY= -1.4224 ZZ= 3.5598 XY= -0.0002 XZ= 3.3604 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.6333 YYY= 0.0011 ZZZ= -0.4659 XYY= -5.7063 XXY= -0.0015 XXZ= 3.7063 XZZ= 3.8787 YZZ= -0.0003 YYZ= -4.6277 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1444.0844 YYYY= -463.9724 ZZZZ= -409.5351 XXXY= -0.0043 XXXZ= 47.9067 YYYX= 0.0020 YYYZ= -0.0008 ZZZX= 9.4334 ZZZY= 0.0006 XXYY= -345.8374 XXZZ= -295.5232 YYZZ= -140.7186 XXYZ= -0.0025 YYXZ= -1.9272 ZZXY= -0.0005 N-N= 6.115058835241D+02 E-N=-2.387940605443D+03 KE= 4.957302983202D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175412 29.027450 2 O -19.175409 29.027599 3 O -10.296793 15.889656 4 O -10.233284 15.875637 5 O -10.232475 15.888780 6 O -10.181776 15.881969 7 O -10.181584 15.888674 8 O -10.180037 15.881174 9 O -10.180033 15.879541 10 O -10.176144 15.877779 11 O -10.175813 15.885933 12 O -1.091652 2.292700 13 O -1.002228 2.779771 14 O -0.826629 1.431350 15 O -0.764105 1.739465 16 O -0.734896 1.566632 17 O -0.734341 1.471346 18 O -0.645651 1.937183 19 O -0.611085 1.523959 20 O -0.610256 1.650567 21 O -0.584455 1.397150 22 O -0.532135 1.306266 23 O -0.506035 1.163034 24 O -0.497058 0.953088 25 O -0.465139 1.317938 26 O -0.445665 0.906468 27 O -0.444533 1.651617 28 O -0.436448 1.801760 29 O -0.419569 1.386363 30 O -0.406767 1.222692 31 O -0.388912 2.008049 32 O -0.378357 1.216934 33 O -0.364111 1.331155 34 O -0.353688 1.424455 35 O -0.350350 2.469483 36 O -0.335878 1.884759 37 O -0.323435 1.480313 38 O -0.313316 1.358739 39 O -0.302242 1.025834 40 O -0.199158 1.197785 41 O -0.191445 1.964100 42 V -0.016518 1.254518 43 V 0.040517 1.663451 44 V 0.078559 0.966742 45 V 0.102430 1.918972 46 V 0.107706 0.929608 47 V 0.108046 1.532030 48 V 0.122323 1.546373 49 V 0.126599 1.147242 50 V 0.143385 1.023974 51 V 0.146309 1.355524 52 V 0.155763 1.329821 53 V 0.166253 1.356572 54 V 0.166646 1.282587 55 V 0.176813 1.352197 56 V 0.180166 2.117388 57 V 0.198965 1.222716 58 V 0.207848 1.487253 59 V 0.239750 1.276523 60 V 0.245677 1.379908 61 V 0.257286 1.437657 62 V 0.276147 1.699456 63 V 0.327540 1.833827 64 V 0.347855 1.444316 65 V 0.388133 2.451623 66 V 0.426909 1.706744 67 V 0.459222 2.156735 68 V 0.486099 1.590417 69 V 0.492743 1.862065 70 V 0.518041 2.273248 71 V 0.523347 2.309400 72 V 0.540567 1.901968 73 V 0.541924 1.950363 74 V 0.557530 1.941647 75 V 0.573940 2.285702 76 V 0.588171 1.828850 77 V 0.591902 2.394138 78 V 0.605274 2.327899 79 V 0.611756 1.907811 80 V 0.637412 2.278872 81 V 0.642110 2.331007 82 V 0.673068 2.186229 83 V 0.687526 2.475149 84 V 0.689223 2.124637 85 V 0.708031 2.356907 86 V 0.715794 2.075908 87 V 0.742663 2.492430 88 V 0.781132 2.365497 89 V 0.792214 2.512388 90 V 0.800453 2.348760 91 V 0.822162 2.607515 92 V 0.840539 2.550478 93 V 0.852254 2.409213 94 V 0.852466 2.719427 95 V 0.857635 2.839380 96 V 0.872818 2.515369 97 V 0.882675 2.642120 98 V 0.884179 2.648634 99 V 0.902047 2.400720 100 V 0.911582 2.493575 101 V 0.913565 2.560246 102 V 0.936070 2.574401 103 V 0.938765 2.474229 104 V 0.942559 2.553409 105 V 0.956872 2.775749 106 V 1.000921 2.557007 107 V 1.014713 2.807012 108 V 1.053247 2.785293 109 V 1.055816 2.367506 110 V 1.084974 2.338745 111 V 1.141513 3.129463 112 V 1.153583 2.500854 113 V 1.166420 2.589915 114 V 1.181959 2.636816 115 V 1.182043 2.427771 116 V 1.229753 2.501656 117 V 1.272895 2.415599 118 V 1.281785 2.588343 119 V 1.338168 2.390812 120 V 1.384272 2.957564 121 V 1.416050 2.729782 122 V 1.417743 2.526668 123 V 1.452804 2.688244 124 V 1.471796 2.626744 125 V 1.480409 2.589013 126 V 1.508067 2.658241 127 V 1.522880 2.719399 128 V 1.569135 2.868191 129 V 1.580336 2.686747 130 V 1.707635 2.907939 131 V 1.718566 2.980084 132 V 1.721493 3.026561 133 V 1.732745 2.808553 134 V 1.844830 3.136049 135 V 1.856727 2.986602 136 V 1.874859 3.296695 137 V 1.894038 3.366262 138 V 1.908243 3.536066 139 V 1.908406 3.490782 140 V 1.914285 3.339082 141 V 1.926645 3.564582 142 V 1.948760 3.399119 143 V 1.985772 3.297424 144 V 2.014658 3.469113 145 V 2.026267 3.521623 146 V 2.039959 3.764645 147 V 2.052820 3.381147 148 V 2.134131 3.617712 149 V 2.165948 3.417275 150 V 2.182235 3.593257 151 V 2.194894 3.649439 152 V 2.210761 3.491175 153 V 2.227956 3.571982 154 V 2.228912 3.547060 155 V 2.238369 3.528400 156 V 2.245805 3.653937 157 V 2.340324 3.589623 158 V 2.370725 3.649489 159 V 2.385264 3.736656 160 V 2.394142 3.689636 161 V 2.456279 3.859026 162 V 2.497645 3.876843 163 V 2.522640 3.768576 164 V 2.560536 4.224953 165 V 2.582370 4.306764 166 V 2.598507 3.872275 167 V 2.647810 4.240797 168 V 2.669530 4.657741 169 V 2.681704 4.320640 170 V 2.710536 4.248675 171 V 2.711133 4.221615 172 V 2.734511 4.439939 173 V 2.792132 4.777491 174 V 2.832983 4.590291 175 V 2.879205 4.577948 176 V 2.988214 4.849190 177 V 3.101227 4.793841 178 V 3.235165 5.027543 179 V 3.933119 10.583091 180 V 4.006790 10.834176 181 V 4.098881 10.214525 182 V 4.170001 10.252424 183 V 4.222889 10.281857 184 V 4.224111 10.171541 185 V 4.301884 10.215502 186 V 4.365705 10.202439 187 V 4.385847 10.154782 188 V 4.473085 10.500834 189 V 4.688703 10.568170 Total kinetic energy from orbitals= 4.957302983202D+02 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|SP|RB3LYP|6-31G(d)|C9H12O2|BHTTH |24-Mar-2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine gfprint pop=full||Title Card Required||0,1|C,0,-2.31402,-0.730823 ,-0.852044|C,0,-1.742773,-1.420522,0.1467|C,0,-1.742692,1.42053,0.1468 56|C,0,-2.313969,0.730973,-0.851968|H,0,-2.805363,-1.222804,-1.688285| H,0,-2.805263,1.223073,-1.688168|C,0,1.29783,-0.672149,-1.080295|H,0,0 .823065,-1.448891,-1.639776|C,0,1.297868,0.672273,-1.080227|H,0,0.8231 48,1.449096,-1.639632|H,0,-1.742238,2.509394,0.167204|H,0,-1.742393,-2 .509388,0.166935|C,0,-1.055954,0.771279,1.310557|H,0,-0.00352,1.134954 ,1.336162|H,0,-1.523973,1.137931,2.247804|C,0,-1.055961,-0.771439,1.31 0451|H,0,-0.003528,-1.13513,1.335939|H,0,-1.523922,-1.138215,2.247677| O,0,2.123665,1.166112,-0.055314|O,0,2.123598,-1.166136,-0.055428|C,0,2 .693519,-0.000061,0.607743|H,0,2.364448,-0.000103,1.654309|H,0,3.77834 6,-0.000084,0.439126||Version=EM64W-G09RevD.01|State=1-A|HF=-500.52157 3|RMSD=6.489e-009|Dipole=0.0468554,0.0000005,0.0075608|Quadrupole=-1.5 891116,-1.0574981,2.6466097,-0.0001191,2.4984095,-0.0002906|PG=C01 [X( C9H12O2)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 15:11:09 2018.