Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\E_Exo_Molecule_PM6_TS_B3LYP.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1097 0.70373 -0.72672 C -2.10958 -0.70403 -0.7266 C -1.19391 -1.36452 0.07836 C -0.79233 -0.77892 1.41679 C -0.79225 0.77926 1.4166 C -1.19415 1.36454 0.07812 H -2.64945 1.24413 -1.50198 H -2.64919 -1.24465 -1.5018 H -1.08842 -2.44469 -0.01207 H -1.50768 -1.14161 2.16797 H -1.5073 1.14221 2.16795 H -1.08886 2.44471 -0.01254 H 0.18122 1.18371 1.71492 H 0.18101 -1.18337 1.71557 C 0.75851 -0.6947 -0.97092 H 0.50625 -1.34478 -1.79206 C 0.7585 0.69453 -0.97107 H 0.5062 1.34445 -1.79233 O 1.81588 1.14792 -0.18587 O 1.81588 -1.14792 -0.18561 C 2.40405 0.00006 0.4187 H 3.48747 0.00004 0.24041 H 2.19978 0.00018 1.49822 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109705 0.703727 -0.726715 2 6 0 -2.109577 -0.704027 -0.726602 3 6 0 -1.193908 -1.364520 0.078359 4 6 0 -0.792325 -0.778918 1.416790 5 6 0 -0.792253 0.779259 1.416597 6 6 0 -1.194145 1.364537 0.078121 7 1 0 -2.649448 1.244130 -1.501981 8 1 0 -2.649194 -1.244650 -1.501803 9 1 0 -1.088420 -2.444690 -0.012069 10 1 0 -1.507683 -1.141607 2.167971 11 1 0 -1.507301 1.142211 2.167945 12 1 0 -1.088855 2.444708 -0.012538 13 1 0 0.181217 1.183712 1.714916 14 1 0 0.181008 -1.183369 1.715569 15 6 0 0.758509 -0.694695 -0.970919 16 1 0 0.506248 -1.344775 -1.792058 17 6 0 0.758500 0.694526 -0.971074 18 1 0 0.506198 1.344450 -1.792326 19 8 0 1.815880 1.147918 -0.185868 20 8 0 1.815883 -1.147923 -0.185608 21 6 0 2.404049 0.000060 0.418703 22 1 0 3.487473 0.000042 0.240409 23 1 0 2.199775 0.000179 1.498215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400932 1.386601 0.000000 4 C 2.920332 2.516921 1.515122 0.000000 5 C 2.516977 2.920408 2.558905 1.558177 0.000000 6 C 1.386608 2.400948 2.729057 2.558885 1.515119 7 H 1.088299 2.165176 3.379516 4.007599 3.490469 8 H 2.165175 1.088300 2.151543 3.490423 4.007680 9 H 3.386188 2.140847 1.089069 2.214522 3.538735 10 H 3.485240 2.988696 2.124764 1.098887 2.183147 11 H 2.989016 3.485647 3.278458 2.183154 1.098887 12 H 2.140841 3.386192 3.811760 3.538739 2.214525 13 H 3.382347 3.843476 3.326075 2.211013 1.095546 14 H 3.843598 3.382417 2.145616 1.095549 2.211002 15 C 3.200292 2.878488 2.315509 2.848391 3.205875 16 H 3.489201 2.896255 2.527722 3.507591 4.061169 17 C 2.878610 3.200247 3.025372 3.205930 2.848331 18 H 2.896377 3.489170 3.705178 4.061192 3.507507 19 O 3.987485 4.373935 3.929502 3.617173 3.083206 20 O 4.373974 3.987349 3.029098 3.083276 3.617107 21 C 4.709682 4.709595 3.863057 3.437992 3.437919 22 H 5.723539 5.723442 4.878895 4.506365 4.506290 23 H 4.900705 4.900636 3.923707 3.092941 3.092872 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379524 2.488780 0.000000 9 H 3.811761 4.273645 2.468890 0.000000 10 H 3.278191 4.523706 3.844594 2.574176 0.000000 11 H 2.124820 3.844898 4.524166 4.218268 2.283818 12 H 1.089070 2.468862 4.273632 4.889398 4.218020 13 H 2.145557 4.285410 4.924982 4.214233 2.909424 14 H 3.326275 4.925125 4.285473 2.487390 1.748739 15 C 3.025521 3.956670 3.492381 2.719011 3.897177 16 H 3.705304 4.092064 3.170345 2.630806 4.447362 17 C 2.315717 3.492569 3.956571 3.766362 4.284924 18 H 2.527873 3.170562 4.091985 4.479922 5.091183 19 O 3.029334 4.656239 5.233828 4.622986 4.672104 20 O 3.929666 5.233922 4.656032 3.185388 4.072526 21 C 3.863262 5.547483 5.547334 4.284823 4.434522 22 H 4.879112 6.499652 6.499480 5.194156 5.474527 23 H 3.923880 5.836399 5.836284 4.366986 3.936686 11 12 13 14 15 11 H 0.000000 12 H 2.574122 0.000000 13 H 1.748728 2.487427 0.000000 14 H 2.909184 4.214481 2.367081 0.000000 15 C 4.284925 3.766577 3.327971 2.790972 0.000000 16 H 5.091277 4.480092 4.335638 3.526369 1.077269 17 C 3.897142 2.719310 2.790538 3.328369 1.389221 18 H 4.447339 2.631047 3.525932 4.336006 2.212800 19 O 4.072346 3.185780 2.507266 3.423911 2.264853 20 O 4.671989 4.623251 3.423543 2.507697 1.392899 21 C 4.434300 4.285166 2.832346 2.832715 2.263081 22 H 5.474277 5.194531 3.808750 3.809103 3.065488 23 H 3.936393 4.367286 2.349954 2.350202 2.942230 16 17 18 19 20 16 H 0.000000 17 C 2.212780 0.000000 18 H 2.689225 1.077271 0.000000 19 O 3.241682 1.392898 2.081970 0.000000 20 O 2.081964 2.264870 3.241719 2.295841 0.000000 21 C 3.209002 2.263094 3.209030 1.424439 1.424428 22 H 3.850605 3.065500 3.850642 2.072089 2.072083 23 H 3.937364 2.942241 3.937376 2.073841 2.073830 21 22 23 21 C 0.000000 22 H 1.097997 0.000000 23 H 1.098669 1.800067 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 2.109705 -0.703727 -0.726715 2 6 0 2.109577 0.704027 -0.726602 3 6 0 1.193908 1.364520 0.078359 4 6 0 0.792325 0.778918 1.416790 5 6 0 0.792253 -0.779259 1.416597 6 6 0 1.194145 -1.364537 0.078121 7 1 0 2.649448 -1.244130 -1.501981 8 1 0 2.649194 1.244650 -1.501803 9 1 0 1.088420 2.444690 -0.012069 10 1 0 1.507683 1.141607 2.167971 11 1 0 1.507301 -1.142211 2.167945 12 1 0 1.088855 -2.444708 -0.012538 13 1 0 -0.181217 -1.183712 1.714916 14 1 0 -0.181008 1.183369 1.715569 15 6 0 -0.758509 0.694695 -0.970919 16 1 0 -0.506248 1.344775 -1.792058 17 6 0 -0.758500 -0.694526 -0.971074 18 1 0 -0.506198 -1.344450 -1.792326 19 8 0 -1.815880 -1.147918 -0.185868 20 8 0 -1.815883 1.147923 -0.185608 21 6 0 -2.404049 -0.000060 0.418703 22 1 0 -3.487473 -0.000042 0.240409 23 1 0 -2.199775 -0.000179 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100591 1.0127523 0.9486927 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986764583165 -1.329851128699 -1.373292372751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986764583165 -1.329851128699 -1.373292372751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986764583165 -1.329851128699 -1.373292372751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986764583165 -1.329851128699 -1.373292372751 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986522505481 1.330418393757 -1.373078833698 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 3.986522505481 1.330418393757 -1.373078833698 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 3.986522505481 1.330418393757 -1.373078833698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986522505481 1.330418393757 -1.373078833698 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256158776678 2.578569151079 0.148077003956 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 2.256158776678 2.578569151079 0.148077003956 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 2.256158776678 2.578569151079 0.148077003956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256158776678 2.578569151079 0.148077003956 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497276967231 1.471941693227 2.677345041720 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 1.497276967231 1.471941693227 2.677345041720 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 1.497276967231 1.471941693227 2.677345041720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497276967231 1.471941693227 2.677345041720 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497141120284 -1.472586103344 2.676980324577 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 1.497141120284 -1.472586103344 2.676980324577 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 1.497141120284 -1.472586103344 2.676980324577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497141120284 -1.472586103344 2.676980324577 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256607015413 -2.578601179923 0.147627249136 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 2.256607015413 -2.578601179923 0.147627249136 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 2.256607015413 -2.578601179923 0.147627249136 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256607015413 -2.578601179923 0.147627249136 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006731109295 -2.351064726192 -2.838332792889 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 5.006731109295 -2.351064726192 -2.838332792889 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006250778112 2.352047878777 -2.837996421637 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 5.006250778112 2.352047878777 -2.837996421637 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.056815198483 4.619794613595 -0.022807150789 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 2.056815198483 4.619794613595 -0.022807150789 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.849107624544 2.157324672579 4.096871407947 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 2.849107624544 2.157324672579 4.096871407947 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.848386061844 -2.158465884828 4.096822275068 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 2.848386061844 -2.158465884828 4.096822275068 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057637898771 -4.619828561024 -0.023693432345 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 2.057637898771 -4.619828561024 -0.023693432345 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.342450522922 -2.236891640248 3.240721534813 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 -0.342450522922 -2.236891640248 3.240721534813 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342055894243 2.236243184137 3.241955525978 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 -0.342055894243 2.236243184137 3.241955525978 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433374558805 1.312783076808 -1.834771053306 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 -1.433374558805 1.312783076808 -1.834771053306 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 -1.433374558805 1.312783076808 -1.834771053306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433374558805 1.312783076808 -1.834771053306 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.956670443801 2.541256275812 -3.386498880338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.956670443801 2.541256275812 -3.386498880338 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433357361068 -1.312464151244 -1.835063960857 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 48 SP 3 bf 125 - 128 -1.433357361068 -1.312464151244 -1.835063960857 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 49 SP 1 bf 129 - 132 -1.433357361068 -1.312464151244 -1.835063960857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433357361068 -1.312464151244 -1.835063960857 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956575589306 -2.540642483890 -3.387005326941 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 -0.956575589306 -2.540642483890 -3.387005326941 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431515917384 -2.169251006854 -0.351239662958 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 -3.431515917384 -2.169251006854 -0.351239662958 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 -3.431515917384 -2.169251006854 -0.351239662958 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431515917384 -2.169251006854 -0.351239662958 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431521900891 2.169259727796 -0.350748334164 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 -3.431521900891 2.169259727796 -0.350748334164 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 -3.431521900891 2.169259727796 -0.350748334164 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431521900891 2.169259727796 -0.350748334164 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542994404393 -0.000113827940 0.791233954927 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 -4.542994404393 -0.000113827940 0.791233954927 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 -4.542994404393 -0.000113827940 0.791233954927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542994404393 -0.000113827940 0.791233954927 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590369050191 -0.000079961203 0.454307123790 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 -6.590369050191 -0.000079961203 0.454307123790 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.156972488308 -0.000338677382 2.831215992090 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 -4.156972488308 -0.000338677382 2.831215992090 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 650.5348026701 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= 1.05D-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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 15 cycles NFock= 15 Conv=0.49D-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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27991 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 8 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 17 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 18 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00082 -0.00083 0.00019 0.00040 0.00110 22 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 23 3PY -0.00027 -0.00002 -0.00025 0.00018 -0.00035 24 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 31 3 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00082 0.00080 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 38 3PY 0.00039 -0.00030 0.00067 -0.00037 0.00137 39 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 48 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 49 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 50 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 51 3S 0.00046 0.00019 0.00051 -0.00023 -0.00029 52 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 53 3PY -0.00014 0.00014 0.00001 -0.00019 0.00084 54 3PZ -0.00040 0.00023 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 62 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 63 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 66 3S -0.00023 0.00044 0.00051 -0.00023 0.00029 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0.68244 81 3S 0.59618 82 3PX 0.32768 83 3PY 0.24310 84 3PZ 0.25796 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.52953 98 2S 0.32409 99 11 H 1S 0.52953 100 2S 0.32410 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.53199 104 2S 0.32146 105 14 H 1S 0.53199 106 2S 0.32148 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59316 110 2PY 0.75710 111 2PZ 0.65429 112 3S 0.49498 113 3PX 0.25385 114 3PY 0.17400 115 3PZ 0.26763 116 4XX -0.00742 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52971 123 2S 0.30213 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59317 127 2PY 0.75708 128 2PZ 0.65431 129 3S 0.49498 130 3PX 0.25386 131 3PY 0.17399 132 3PZ 0.26763 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906198 0.509929 -0.043944 -0.031229 -0.023519 0.553433 2 C 0.509929 4.906265 0.553400 -0.023518 -0.031232 -0.043943 3 C -0.043944 0.553400 4.999290 0.374473 -0.033020 -0.022711 4 C -0.031229 -0.023518 0.374473 5.060580 0.333679 -0.033027 5 C -0.023519 -0.031232 -0.033020 0.333679 5.060601 0.374478 6 C 0.553433 -0.043943 -0.022711 -0.033027 0.374478 4.999249 7 H 0.367130 -0.051752 0.006077 -0.000156 0.005698 -0.052126 8 H -0.051750 0.367131 -0.052128 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361915 -0.051199 0.005215 0.000137 10 H 0.001689 -0.005866 -0.039438 0.375820 -0.034060 0.002383 11 H -0.005860 0.001687 0.002385 -0.034061 0.375818 -0.039430 12 H -0.042415 0.007379 0.000137 0.005215 -0.051200 0.361913 13 H 0.003492 0.001074 0.001387 -0.027675 0.352741 -0.033822 14 H 0.001073 0.003494 -0.033811 0.352751 -0.027677 0.001390 15 C -0.022830 -0.016903 0.109668 -0.004126 -0.014419 -0.006325 16 H 0.002106 -0.004215 -0.018631 0.000462 0.000286 0.001041 17 C -0.016884 -0.022839 -0.006325 -0.014423 -0.004115 0.109651 18 H -0.004214 0.002107 0.001041 0.000286 0.000460 -0.018621 19 O 0.000580 0.000474 -0.000389 0.000321 -0.004502 -0.010794 20 O 0.000474 0.000580 -0.010800 -0.004492 0.000320 -0.000388 21 C -0.000126 -0.000126 0.000260 -0.000449 -0.000449 0.000260 22 H 0.000006 0.000006 -0.000074 0.000066 0.000065 -0.000074 23 H -0.000062 -0.000062 0.000715 0.000521 0.000523 0.000715 7 8 9 10 11 12 1 C 0.367130 -0.051750 0.007379 0.001689 -0.005860 -0.042415 2 C -0.051752 0.367131 -0.042416 -0.005866 0.001687 0.007379 3 C 0.006077 -0.052128 0.361915 -0.039438 0.002385 0.000137 4 C -0.000156 0.005698 -0.051199 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375818 -0.051200 6 C -0.052126 0.006077 0.000137 0.002383 -0.039430 0.361913 7 H 0.624219 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624218 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613631 -0.000655 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602093 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602097 -0.000657 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000657 0.613633 13 H -0.000199 0.000017 -0.000156 0.004406 -0.042571 -0.000665 14 H 0.000017 -0.000199 -0.000667 -0.042566 0.004404 -0.000156 15 C -0.000074 0.000631 -0.008905 0.002065 0.000341 0.001099 16 H 0.000020 0.000298 -0.000381 -0.000059 0.000003 -0.000034 17 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008900 18 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000379 19 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 20 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 21 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 22 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 23 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 13 14 15 16 17 18 1 C 0.003492 0.001073 -0.022830 0.002106 -0.016884 -0.004214 2 C 0.001074 0.003494 -0.016903 -0.004215 -0.022839 0.002107 3 C 0.001387 -0.033811 0.109668 -0.018631 -0.006325 0.001041 4 C -0.027675 0.352751 -0.004126 0.000462 -0.014423 0.000286 5 C 0.352741 -0.027677 -0.014419 0.000286 -0.004115 0.000460 6 C -0.033822 0.001390 -0.006325 0.001041 0.109651 -0.018621 7 H -0.000199 0.000017 -0.000074 0.000020 0.000631 0.000298 8 H 0.000017 -0.000199 0.000631 0.000298 -0.000074 0.000020 9 H -0.000156 -0.000667 -0.008905 -0.000381 0.001100 -0.000034 10 H 0.004406 -0.042566 0.002065 -0.000059 0.000341 0.000003 11 H -0.042571 0.004404 0.000341 0.000003 0.002064 -0.000059 12 H -0.000665 -0.000156 0.001099 -0.000034 -0.008900 -0.000379 13 H 0.605954 -0.012412 0.000553 -0.000050 -0.010515 0.000523 14 H -0.012412 0.605942 -0.010500 0.000522 0.000554 -0.000050 15 C 0.000553 -0.010500 4.923713 0.381034 0.490220 -0.042178 16 H -0.000050 0.000522 0.381034 0.540699 -0.042178 -0.000192 17 C -0.010515 0.000554 0.490220 -0.042178 4.923718 0.381031 18 H 0.000523 -0.000050 -0.042178 -0.000192 0.381031 0.540690 19 O 0.013086 0.000123 -0.039178 0.002500 0.230650 -0.036732 20 O 0.000124 0.013072 0.230647 -0.036732 -0.039176 0.002500 21 C -0.000292 -0.000291 -0.058176 0.005649 -0.058174 0.005649 22 H 0.000259 0.000259 0.003982 0.000081 0.003983 0.000081 23 H -0.001806 -0.001802 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 3 C -0.000389 -0.010800 0.000260 -0.000074 0.000715 4 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 5 C -0.004502 0.000320 -0.000449 0.000065 0.000523 6 C -0.010794 -0.000388 0.000260 -0.000074 0.000715 7 H -0.000014 0.000001 0.000000 0.000000 0.000000 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 H -0.000011 0.000524 -0.000038 0.000000 0.000009 10 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 11 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 14 H 0.000123 0.013072 -0.000291 0.000259 -0.001802 15 C -0.039178 0.230647 -0.058176 0.003982 0.004888 16 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 17 C 0.230650 -0.039176 -0.058174 0.003983 0.004888 18 H -0.036732 0.002500 0.005649 0.000081 -0.000394 19 O 8.190560 -0.042487 0.255652 -0.035468 -0.050948 20 O -0.042487 8.190573 0.255656 -0.035469 -0.050949 21 C 0.255652 0.255656 4.669072 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618286 -0.072751 23 H -0.050948 -0.050949 0.360618 -0.072751 0.665552 Mulliken charges: 1 1 C -0.110655 2 C -0.110652 3 C -0.149478 4 C -0.285516 5 C -0.285534 6 C -0.149465 7 H 0.115828 8 H 0.115826 9 H 0.122809 10 H 0.146382 11 H 0.146374 12 H 0.122802 13 H 0.146545 14 H 0.146531 15 C 0.074773 16 H 0.168165 17 C 0.074773 18 H 0.168164 19 O -0.473951 20 O -0.473953 21 C 0.199142 22 H 0.150538 23 H 0.140552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005174 3 C -0.026670 4 C 0.007397 5 C 0.007385 6 C -0.026663 15 C 0.242938 17 C 0.242937 19 O -0.473951 20 O -0.473953 21 C 0.490232 Electronic spatial extent (au): = 1462.8655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2574 ZZ= -61.0980 XY= -0.0001 XZ= -2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= -2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= 0.0014 ZZZ= -4.5902 XYY= 4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3300 YYYY= -454.0202 ZZZZ= -400.8115 XXXY= 0.0009 XXXZ= -25.2476 YYYX= -0.0023 YYYZ= -0.0012 ZZZX= 1.4231 ZZZY= 0.0020 XXYY= -270.3032 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= -0.0020 YYXZ= -2.4754 ZZXY= -0.0008 N-N= 6.505348026701D+02 E-N=-2.466038104757D+03 KE= 4.958567311120D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026285 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890009 7 O -10.186415 15.884505 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107169 2.296506 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721682 16 O -0.733696 1.473756 17 O -0.728678 1.513929 18 O -0.643757 1.895236 19 O -0.614529 1.756531 20 O -0.603989 1.457207 21 O -0.584677 1.408521 22 O -0.532374 1.336076 23 O -0.511541 1.178822 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573919 27 O -0.443553 1.143047 28 O -0.441043 1.573743 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719106 32 O -0.384147 1.292317 33 O -0.373292 1.575193 34 O -0.355256 2.366490 35 O -0.348820 1.413679 36 O -0.328580 1.796957 37 O -0.319425 1.470153 38 O -0.317080 1.391308 39 O -0.286259 1.368461 40 O -0.198006 1.279522 41 O -0.185597 1.798739 42 V -0.006986 1.479531 43 V 0.010188 1.673712 44 V 0.083787 0.940083 45 V 0.112325 0.984516 46 V 0.119133 1.770399 47 V 0.122466 1.842633 48 V 0.123157 0.999987 49 V 0.135170 1.073436 50 V 0.144243 1.535426 51 V 0.145258 1.041202 52 V 0.163942 1.653367 53 V 0.171442 1.388389 54 V 0.177647 1.367803 55 V 0.192701 1.270978 56 V 0.197771 2.353380 57 V 0.203001 1.219664 58 V 0.228888 1.314353 59 V 0.236117 1.143583 60 V 0.242721 1.412683 61 V 0.249115 1.439826 62 V 0.304389 1.683471 63 V 0.313624 1.479594 64 V 0.326617 1.752319 65 V 0.370133 2.525626 66 V 0.432158 1.929585 67 V 0.473980 1.814293 68 V 0.477971 1.842659 69 V 0.491401 1.616043 70 V 0.508307 2.036394 71 V 0.523167 2.095517 72 V 0.546532 2.522548 73 V 0.547871 1.755755 74 V 0.548668 2.108091 75 V 0.568907 2.371582 76 V 0.579344 2.171923 77 V 0.607435 2.323818 78 V 0.613354 1.950983 79 V 0.618225 1.942441 80 V 0.636305 2.358909 81 V 0.663090 2.521668 82 V 0.678634 2.532045 83 V 0.712830 2.399503 84 V 0.722927 2.418487 85 V 0.740942 2.512549 86 V 0.751900 2.579565 87 V 0.775363 2.174648 88 V 0.795746 2.393705 89 V 0.798773 2.614825 90 V 0.810710 2.532991 91 V 0.828473 2.500812 92 V 0.842110 2.285806 93 V 0.854432 2.766065 94 V 0.864505 2.706407 95 V 0.880606 2.597074 96 V 0.884448 2.489268 97 V 0.885198 2.710968 98 V 0.887089 2.868290 99 V 0.898056 2.577240 100 V 0.913855 2.700552 101 V 0.937165 2.656035 102 V 0.940303 2.589412 103 V 0.951236 2.714940 104 V 1.007937 2.256275 105 V 1.014390 2.336371 106 V 1.022948 2.836207 107 V 1.027251 2.464865 108 V 1.092089 3.076119 109 V 1.099206 2.654195 110 V 1.114140 2.823569 111 V 1.149207 2.616015 112 V 1.151874 2.999896 113 V 1.189464 2.470873 114 V 1.204054 2.548154 115 V 1.251267 2.394755 116 V 1.264388 2.522645 117 V 1.367264 2.620158 118 V 1.370461 2.851780 119 V 1.398335 2.557561 120 V 1.427039 2.655110 121 V 1.432163 2.569741 122 V 1.438602 2.643862 123 V 1.475739 2.604534 124 V 1.492041 2.727377 125 V 1.526425 2.731801 126 V 1.585296 2.729111 127 V 1.639988 2.848132 128 V 1.661094 2.867850 129 V 1.720443 2.847300 130 V 1.723417 2.956489 131 V 1.758450 2.890035 132 V 1.770892 3.084050 133 V 1.794189 3.089685 134 V 1.860007 3.080341 135 V 1.877782 3.223056 136 V 1.885342 3.369060 137 V 1.908422 3.243952 138 V 1.935621 3.247707 139 V 1.958247 3.419442 140 V 1.976521 3.549610 141 V 1.978379 3.699607 142 V 1.981014 3.551447 143 V 2.000535 3.502413 144 V 2.019366 3.666490 145 V 2.041608 3.521289 146 V 2.088899 3.490911 147 V 2.120238 3.689761 148 V 2.140827 3.517959 149 V 2.160188 3.640535 150 V 2.230129 3.505999 151 V 2.254877 3.549651 152 V 2.262028 3.557638 153 V 2.279914 3.600191 154 V 2.291931 3.680232 155 V 2.309614 3.817486 156 V 2.318550 3.601922 157 V 2.371170 3.779161 158 V 2.401507 3.844963 159 V 2.434357 3.875079 160 V 2.448087 3.771395 161 V 2.451442 3.854192 162 V 2.484078 3.927507 163 V 2.522245 3.909224 164 V 2.545379 4.007372 165 V 2.598899 4.362533 166 V 2.627403 4.427861 167 V 2.645181 4.262201 168 V 2.675687 4.223226 169 V 2.692959 4.304452 170 V 2.694419 4.369061 171 V 2.736159 4.291616 172 V 2.765914 4.303023 173 V 2.803899 4.577676 174 V 2.866864 4.485886 175 V 2.879951 4.651924 176 V 2.944564 4.768117 177 V 3.105760 4.916549 178 V 3.131189 4.838727 179 V 4.006221 10.862461 180 V 4.105776 10.794554 181 V 4.127667 10.147715 182 V 4.252022 10.394599 183 V 4.268090 10.250243 184 V 4.362069 10.479367 185 V 4.370179 10.258846 186 V 4.448584 10.340600 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874521 11.552624 Total kinetic energy from orbitals= 4.958567311120D+02 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d)|C9H12O2|MAS314|10-De c-2016|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,-2.109705,0.703727,-0.72 6715|C,0,-2.109577,-0.704027,-0.726602|C,0,-1.193908,-1.36452,0.078359 |C,0,-0.792325,-0.778918,1.41679|C,0,-0.792253,0.779259,1.416597|C,0,- 1.194145,1.364537,0.078121|H,0,-2.649448,1.24413,-1.501981|H,0,-2.6491 94,-1.24465,-1.501803|H,0,-1.08842,-2.44469,-0.012069|H,0,-1.507683,-1 .141607,2.167971|H,0,-1.507301,1.142211,2.167945|H,0,-1.088855,2.44470 8,-0.012538|H,0,0.181217,1.183712,1.714916|H,0,0.181008,-1.183369,1.71 5569|C,0,0.758509,-0.694695,-0.970919|H,0,0.506248,-1.344775,-1.792058 |C,0,0.7585,0.694526,-0.971074|H,0,0.506198,1.34445,-1.792326|O,0,1.81 588,1.147918,-0.185868|O,0,1.815883,-1.147923,-0.185608|C,0,2.404049,0 .00006,0.418703|H,0,3.487473,0.000042,0.240409|H,0,2.199775,0.000179,1 .498215||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.871e -009|Dipole=0.114484,-0.0000257,-0.0984835|Quadrupole=-1.1818241,-1.32 70245,2.5088486,-0.0000441,1.9274891,0.0004707|PG=C01 [X(C9H12O2)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 16:53:33 2016.