Entering Link 1 = C:\G09W\l1.exe PID= 11136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q2\Exo From Scratch\YAS\TS\Q2 Opt to TS B3613G 1-3 jmol.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 0.70402 -0.72661 C 1.19391 1.36452 0.07836 C 1.19415 -1.36454 0.07813 H 2.64944 -1.24414 -1.50199 H 2.64919 1.24464 -1.50182 H 1.08843 2.44469 -0.01208 H 1.08885 -2.44471 -0.01253 C 0.79225 -0.77926 1.4166 H -0.18122 -1.1837 1.71492 H 1.5073 -1.14221 2.16795 C 0.79233 0.77892 1.41679 H 1.5077 1.14161 2.16797 H -0.181 1.18338 1.71557 O -1.81588 -1.14792 -0.18586 C -2.40405 -0.00006 0.4187 H -3.48747 -0.00004 0.24041 H -2.19978 -0.00018 1.49821 O -1.81588 1.14792 -0.18561 C -0.75851 0.69469 -0.97092 H -0.50625 1.34477 -1.79206 C -0.7585 -0.69453 -0.97107 H -0.5062 -1.34446 -1.79232 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109701 -0.703732 -0.726716 2 6 0 2.109576 0.704022 -0.726609 3 6 0 1.193914 1.364519 0.078355 4 6 0 1.194145 -1.364537 0.078125 5 1 0 2.649435 -1.244138 -1.501986 6 1 0 2.649188 1.244641 -1.501816 7 1 0 1.088428 2.444690 -0.012077 8 1 0 1.088852 -2.444708 -0.012532 9 6 0 0.792253 -0.779255 1.416601 10 1 0 -0.181221 -1.183703 1.714917 11 1 0 1.507296 -1.142210 2.167951 12 6 0 0.792333 0.778922 1.416789 13 1 0 1.507697 1.141610 2.167966 14 1 0 -0.180996 1.183379 1.715571 15 8 0 -1.815882 -1.147916 -0.185864 16 6 0 -2.404050 -0.000058 0.418702 17 1 0 -3.487474 -0.000040 0.240408 18 1 0 -2.199776 -0.000175 1.498213 19 8 0 -1.815884 1.147923 -0.185608 20 6 0 -0.758511 0.694694 -0.970919 21 1 0 -0.506249 1.344773 -1.792059 22 6 0 -0.758503 -0.694527 -0.971071 23 1 0 -0.506200 -1.344455 -1.792321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400931 1.386600 0.000000 4 C 1.386606 2.400947 2.729056 0.000000 5 H 1.088299 2.165175 3.379513 2.151538 0.000000 6 H 2.165175 1.088300 2.151542 3.379523 2.488779 7 H 3.386188 2.140847 1.089071 3.811761 4.273643 8 H 2.140838 3.386190 3.811759 1.089071 2.468858 9 C 2.516978 2.920411 2.558906 1.515121 3.490471 10 H 3.382346 3.843476 3.326074 2.145558 4.285409 11 H 2.989022 3.485655 3.278462 2.124821 3.844907 12 C 2.920331 2.516922 1.515123 2.558885 4.007599 13 H 3.485237 2.988696 2.124764 3.278189 4.523705 14 H 3.843598 3.382417 2.145615 3.326277 4.925125 15 O 3.987483 4.373934 3.929505 3.029336 4.656231 16 C 4.709680 4.709595 3.863062 3.863263 5.547476 17 H 5.723537 5.723442 4.878901 4.879113 6.499644 18 H 4.900703 4.900637 3.923712 3.923880 5.836393 19 O 4.373973 3.987351 3.029105 3.929667 5.233916 20 C 3.200292 2.878489 2.315514 3.025523 3.956665 21 H 3.489201 2.896254 2.527725 3.705305 4.092059 22 C 2.878609 3.200247 3.025376 2.315720 3.492561 23 H 2.896373 3.489167 3.705180 2.527874 3.170550 6 7 8 9 10 6 H 0.000000 7 H 2.468889 0.000000 8 H 4.273630 4.889398 0.000000 9 C 4.007683 3.538737 2.214526 0.000000 10 H 4.924981 4.214232 2.487428 1.095547 0.000000 11 H 4.524176 4.218273 2.574122 1.098886 1.748728 12 C 3.490424 2.214523 3.538739 1.558177 2.211014 13 H 3.844596 2.574178 4.218018 2.183147 2.909429 14 H 4.285472 2.487390 4.214483 2.211002 2.367082 15 O 5.233824 4.622990 3.185780 3.083208 2.507263 16 C 5.547331 4.284830 4.285165 3.437921 2.832341 17 H 6.499477 5.194163 5.194530 4.506292 3.808746 18 H 5.836282 4.366993 4.367284 3.092873 2.349950 19 O 4.656031 3.185396 4.623250 3.617108 3.423536 20 C 3.492378 2.719016 3.766577 3.205877 3.327965 21 H 3.170339 2.630807 4.480093 4.061170 4.335633 22 C 3.956567 3.766365 2.719311 2.848333 2.790534 23 H 4.091978 4.479925 2.631045 3.507508 3.525928 11 12 13 14 15 11 H 0.000000 12 C 2.183155 0.000000 13 H 2.283820 1.098888 0.000000 14 H 2.909182 1.095548 1.748740 0.000000 15 O 4.072344 3.617179 4.672111 3.423922 0.000000 16 C 4.434299 3.438001 4.434534 2.832730 1.424437 17 H 5.474276 4.506373 5.474539 3.809118 2.072088 18 H 3.936391 3.092950 3.936699 2.350216 2.073837 19 O 4.671988 3.083283 4.072535 2.507708 2.295839 20 C 4.284927 2.848396 3.897183 2.790979 2.264852 21 H 5.091280 3.507593 4.447365 3.526373 3.241682 22 C 3.897143 3.205935 4.284929 3.328377 1.392897 23 H 4.447339 4.061195 5.091186 4.336013 2.081970 16 17 18 19 20 16 C 0.000000 17 H 1.097997 0.000000 18 H 1.098668 1.800067 0.000000 19 O 1.424426 2.072082 2.073826 0.000000 20 C 2.263079 3.065487 2.942227 1.392899 0.000000 21 H 3.209000 3.850603 3.937361 2.081965 1.077270 22 C 2.263091 3.065498 2.942237 2.264868 1.389221 23 H 3.209028 3.850641 3.937373 3.241720 2.212802 21 22 23 21 H 0.000000 22 C 2.212781 0.000000 23 H 2.689228 1.077272 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 2.109701 -0.703732 -0.726716 2 6 0 2.109576 0.704022 -0.726609 3 6 0 1.193914 1.364519 0.078355 4 6 0 1.194145 -1.364537 0.078125 5 1 0 2.649435 -1.244138 -1.501986 6 1 0 2.649188 1.244641 -1.501816 7 1 0 1.088428 2.444690 -0.012077 8 1 0 1.088852 -2.444708 -0.012532 9 6 0 0.792253 -0.779255 1.416601 10 1 0 -0.181221 -1.183703 1.714917 11 1 0 1.507296 -1.142210 2.167951 12 6 0 0.792333 0.778922 1.416789 13 1 0 1.507697 1.141610 2.167966 14 1 0 -0.180996 1.183379 1.715571 15 8 0 -1.815882 -1.147916 -0.185864 16 6 0 -2.404050 -0.000058 0.418702 17 1 0 -3.487474 -0.000041 0.240408 18 1 0 -2.199776 -0.000175 1.498213 19 8 0 -1.815884 1.147923 -0.185608 20 6 0 -0.758511 0.694694 -0.970919 21 1 0 -0.506249 1.344773 -1.792059 22 6 0 -0.758503 -0.694527 -0.971071 23 1 0 -0.506200 -1.344455 -1.792321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127512 0.9486923 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986757305865 -1.329860354953 -1.373294239432 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 3.986757305865 -1.329860354953 -1.373294239432 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 3.986757305865 -1.329860354953 -1.373294239432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986757305865 -1.329860354953 -1.373294239432 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986520702839 1.330409167487 -1.373092038735 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 3.986520702839 1.330409167487 -1.373092038735 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 3.986520702839 1.330409167487 -1.373092038735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986520702839 1.330409167487 -1.373092038735 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256170110852 2.578567357190 0.148069468097 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 2.256170110852 2.578567357190 0.148069468097 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 2.256170110852 2.578567357190 0.148069468097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256170110852 2.578567357190 0.148069468097 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.256607388326 -2.578601084055 0.147634831086 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 2.256607388326 -2.578601084055 0.147634831086 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 2.256607388326 -2.578601084055 0.147634831086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.256607388326 -2.578601084055 0.147634831086 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006706899132 -2.351079547045 -2.838342218474 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 5.006706899132 -2.351079547045 -2.838342218474 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006239452138 2.352031168164 -2.838020965031 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 5.006239452138 2.352031168164 -2.838020965031 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.056830162853 4.619794694857 -0.022822245552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.056830162853 4.619794694857 -0.022822245552 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.057632751761 -4.619828479705 -0.023682070943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.057632751761 -4.619828479705 -0.023682070943 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497141412323 -1.472578504104 2.676987906526 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 26 SP 3 bf 70 - 73 1.497141412323 -1.472578504104 2.676987906526 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 27 SP 1 bf 74 - 77 1.497141412323 -1.472578504104 2.676987906526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497141412323 -1.472578504104 2.676987906526 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.342457733902 -2.236874726891 3.240723447584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.342457733902 -2.236874726891 3.240723447584 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.848376955405 -2.158463855964 4.096833636470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.848376955405 -2.158463855964 4.096833636470 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.497292161774 1.471949292479 2.677343175039 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 C12 Shell 34 SP 3 bf 89 - 92 1.497292161774 1.471949292479 2.677343175039 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 C12 Shell 35 SP 1 bf 93 - 96 1.497292161774 1.471949292479 2.677343175039 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.497292161774 1.471949292479 2.677343175039 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.849134107327 2.157330480953 4.096861982362 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 2.849134107327 2.157330480953 4.096861982362 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342033196684 2.236261987254 3.241959328475 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 -0.342033196684 2.236261987254 3.241959328475 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.431519353856 -2.169247547453 -0.351232081008 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 O15 Shell 42 SP 3 bf 108 - 111 -3.431519353856 -2.169247547453 -0.351232081008 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 O15 Shell 43 SP 1 bf 112 - 115 -3.431519353856 -2.169247547453 -0.351232081008 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.431519353856 -2.169247547453 -0.351232081008 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -4.542996109748 -0.000110449811 0.791232088246 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 -4.542996109748 -0.000110449811 0.791232088246 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 -4.542996109748 -0.000110449811 0.791232088246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -4.542996109748 -0.000110449811 0.791232088246 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -6.590370755548 -0.000076732780 0.454305257109 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 -6.590370755548 -0.000076732780 0.454305257109 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.156974193646 -0.000331491574 2.831212235684 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 -4.156974193646 -0.000331491574 2.831212235684 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431523764872 2.169259407745 -0.350748311118 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 -3.431523764872 2.169259407745 -0.350748311118 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 -3.431523764872 2.169259407745 -0.350748311118 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431523764872 2.169259407745 -0.350748311118 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.433378249885 1.312781013136 -1.834771030261 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 C20 Shell 58 SP 3 bf 157 - 160 -1.433378249885 1.312781013136 -1.834771030261 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 C20 Shell 59 SP 1 bf 161 - 164 -1.433378249885 1.312781013136 -1.834771030261 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.433378249885 1.312781013136 -1.834771030261 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.956672334981 2.541252357271 -3.386500747018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.956672334981 2.541252357271 -3.386500747018 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.433362749914 -1.312466214915 -1.835058268633 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 C22 Shell 64 SP 3 bf 174 - 177 -1.433362749914 -1.312466214915 -1.835058268633 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 C22 Shell 65 SP 1 bf 178 - 181 -1.433362749914 -1.312466214915 -1.835058268633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.433362749914 -1.312466214915 -1.835058268633 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.956578998620 -2.540652071603 -3.386995855265 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 -0.956578998620 -2.540652071603 -3.386995855265 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 650.5347618585 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 -1.01320 -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 0.31363 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 0.86450 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 2.00054 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 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94457 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 -0.00009 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 0.00081 -0.00084 0.00019 0.00040 0.00110 22 3PX -0.00034 0.00032 -0.00024 0.00002 -0.00054 23 3PY -0.00027 -0.00001 -0.00025 0.00018 -0.00035 24 3PZ 0.00024 -0.00016 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 0.00001 -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 -0.00081 0.00081 -0.00079 0.00149 -0.00368 37 3PX 0.00006 0.00012 0.00019 -0.00090 0.00076 38 3PY 0.00038 -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 -0.00002 0.00000 0.00004 -0.00011 -0.00023 47 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 48 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 49 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 50 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 51 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 52 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 53 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 54 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 55 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 57 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 59 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 60 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 66 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 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0.00000 0.00205 0.00000 0.00000 176 2PY 0.00315 -0.00128 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00234 178 3S 0.00361 -0.00207 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 180 3PY 0.00143 -0.00096 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00113 182 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00005 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00004 189 2S -0.00027 0.00027 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21549 172 2S 0.10062 0.12396 173 22 C 1S 0.00000 0.00024 2.05255 174 2S -0.00020 -0.00382 -0.01389 0.33288 175 2PX -0.00001 -0.00027 0.00000 0.00000 0.34621 176 2PY -0.00045 -0.00595 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00030 0.00000 0.00000 0.00000 178 3S -0.00418 -0.01561 -0.03170 0.22132 0.00000 179 3PX 0.00003 -0.00006 0.00000 0.00000 0.09508 180 3PY -0.00397 -0.00811 0.00000 0.00000 0.00000 181 3PZ -0.00012 0.00007 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00023 -0.00093 -0.00929 0.00000 183 4YY 0.00001 -0.00027 -0.00136 -0.00072 0.00000 184 4ZZ 0.00000 0.00027 -0.00124 -0.00291 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00015 -0.00236 0.03823 0.00581 189 2S -0.00015 0.00011 -0.00192 0.02241 0.00247 176 177 178 179 180 176 2PY 0.43069 177 2PZ 0.00000 0.37882 178 3S 0.00000 0.00000 0.30238 179 3PX 0.00000 0.00000 0.00000 0.10752 180 3PY 0.07004 0.00000 0.00000 0.00000 0.05313 181 3PZ 0.00000 0.09297 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00699 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00197 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03853 0.05489 0.05282 0.00177 0.01252 189 2S 0.02221 0.03133 0.03771 -0.00039 0.01031 181 182 183 184 185 181 3PZ 0.09326 182 4XX 0.00000 0.00284 183 4YY 0.00000 -0.00027 0.00124 184 4ZZ 0.00000 -0.00019 -0.00008 0.00166 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00146 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02525 -0.00145 -0.00033 0.00234 0.00041 189 2S 0.02356 -0.00256 -0.00044 0.00314 0.00010 186 187 188 189 186 4XZ 0.00147 187 4YZ 0.00000 0.00192 188 23 H 1S 0.00023 0.00377 0.21549 189 2S 0.00003 0.00064 0.10062 0.12396 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50002 22 3PX 0.32195 23 3PY 0.20204 24 3PZ 0.30109 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61235 49 2PY 0.72536 50 2PZ 0.68244 51 3S 0.59618 52 3PX 0.32768 53 3PY 0.24310 54 3PZ 0.25796 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 H 1S 0.53359 66 2S 0.34361 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68460 73 2PZ 0.69614 74 3S 0.58935 75 3PX 0.33284 76 3PY 0.27010 77 3PZ 0.28727 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00968 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32146 86 11 H 1S 0.52953 87 2S 0.32410 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58935 94 3PX 0.33283 95 3PY 0.27009 96 3PZ 0.28728 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32148 107 15 O 1S 1.99234 108 2S 0.89932 109 2PX 0.93697 110 2PY 0.96358 111 2PZ 1.01234 112 3S 1.00625 113 3PX 0.52123 114 3PY 0.55961 115 3PZ 0.56877 116 4XX 0.00128 117 4YY -0.00122 118 4ZZ -0.00484 119 4XY 0.00765 120 4XZ 0.00371 121 4YZ 0.00696 122 16 C 1S 1.99193 123 2S 0.70992 124 2PX 0.73003 125 2PY 0.53059 126 2PZ 0.72491 127 3S 0.45533 128 3PX 0.24766 129 3PY 0.09849 130 3PZ 0.23699 131 4XX 0.01406 132 4YY 0.00335 133 4ZZ 0.01373 134 4XY 0.01768 135 4XZ 0.00681 136 4YZ 0.01937 137 17 H 1S 0.54013 138 2S 0.30933 139 18 H 1S 0.54161 140 2S 0.31784 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55959 149 3PZ 0.56879 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 C 1S 1.99219 157 2S 0.70394 158 2PX 0.59316 159 2PY 0.75710 160 2PZ 0.65429 161 3S 0.49498 162 3PX 0.25385 163 3PY 0.17400 164 3PZ 0.26763 165 4XX -0.00742 166 4YY 0.00527 167 4ZZ -0.00003 168 4XY 0.01112 169 4XZ 0.01091 170 4YZ 0.01425 171 21 H 1S 0.52971 172 2S 0.30213 173 22 C 1S 1.99219 174 2S 0.70394 175 2PX 0.59317 176 2PY 0.75708 177 2PZ 0.65431 178 3S 0.49498 179 3PX 0.25386 180 3PY 0.17399 181 3PZ 0.26763 182 4XX -0.00743 183 4YY 0.00526 184 4ZZ -0.00003 185 4XY 0.01112 186 4XZ 0.01091 187 4YZ 0.01425 188 23 H 1S 0.52970 189 2S 0.30213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906196 0.509928 -0.043944 0.553435 0.367130 -0.051750 2 C 0.509928 4.906265 0.553402 -0.043943 -0.051752 0.367132 3 C -0.043944 0.553402 4.999289 -0.022711 0.006077 -0.052128 4 C 0.553435 -0.043943 -0.022711 4.999248 -0.052126 0.006077 5 H 0.367130 -0.051752 0.006077 -0.052126 0.624219 -0.007408 6 H -0.051750 0.367132 -0.052128 0.006077 -0.007408 0.624218 7 H 0.007379 -0.042416 0.361914 0.000137 -0.000145 -0.007994 8 H -0.042415 0.007379 0.000137 0.361913 -0.007995 -0.000145 9 C -0.023519 -0.031232 -0.033020 0.374478 0.005698 -0.000156 10 H 0.003492 0.001074 0.001387 -0.033822 -0.000199 0.000017 11 H -0.005860 0.001687 0.002385 -0.039429 -0.000050 -0.000001 12 C -0.031229 -0.023518 0.374473 -0.033027 -0.000156 0.005698 13 H 0.001689 -0.005866 -0.039439 0.002383 -0.000001 -0.000050 14 H 0.001073 0.003494 -0.033811 0.001390 0.000017 -0.000199 15 O 0.000580 0.000474 -0.000389 -0.010794 -0.000014 0.000001 16 C -0.000126 -0.000126 0.000260 0.000260 0.000000 0.000000 17 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 18 H -0.000062 -0.000062 0.000715 0.000715 0.000000 0.000000 19 O 0.000474 0.000580 -0.010799 -0.000388 0.000001 -0.000014 20 C -0.022830 -0.016903 0.109666 -0.006325 -0.000074 0.000631 21 H 0.002106 -0.004215 -0.018631 0.001041 0.000020 0.000298 22 C -0.016885 -0.022839 -0.006324 0.109649 0.000631 -0.000074 23 H -0.004214 0.002107 0.001041 -0.018621 0.000298 0.000020 7 8 9 10 11 12 1 C 0.007379 -0.042415 -0.023519 0.003492 -0.005860 -0.031229 2 C -0.042416 0.007379 -0.031232 0.001074 0.001687 -0.023518 3 C 0.361914 0.000137 -0.033020 0.001387 0.002385 0.374473 4 C 0.000137 0.361913 0.374478 -0.033822 -0.039429 -0.033027 5 H -0.000145 -0.007995 0.005698 -0.000199 -0.000050 -0.000156 6 H -0.007994 -0.000145 -0.000156 0.000017 -0.000001 0.005698 7 H 0.613631 -0.000004 0.005215 -0.000156 -0.000112 -0.051199 8 H -0.000004 0.613633 -0.051200 -0.000664 -0.000657 0.005215 9 C 0.005215 -0.051200 5.060601 0.352741 0.375818 0.333679 10 H -0.000156 -0.000664 0.352741 0.605955 -0.042571 -0.027675 11 H -0.000112 -0.000657 0.375818 -0.042571 0.602096 -0.034061 12 C -0.051199 0.005215 0.333679 -0.027675 -0.034061 5.060580 13 H -0.000655 -0.000112 -0.034060 0.004406 -0.012447 0.375820 14 H -0.000667 -0.000156 -0.027677 -0.012412 0.004404 0.352752 15 O -0.000011 0.000523 -0.004502 0.013086 0.000029 0.000321 16 C -0.000038 -0.000038 -0.000449 -0.000292 -0.000014 -0.000448 17 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000066 18 H 0.000009 0.000009 0.000523 -0.001806 0.000088 0.000521 19 O 0.000524 -0.000011 0.000320 0.000124 -0.000028 -0.004492 20 C -0.008905 0.001099 -0.014419 0.000553 0.000341 -0.004126 21 H -0.000381 -0.000034 0.000286 -0.000050 0.000003 0.000462 22 C 0.001100 -0.008900 -0.004115 -0.010515 0.002064 -0.014423 23 H -0.000034 -0.000379 0.000460 0.000523 -0.000059 0.000286 13 14 15 16 17 18 1 C 0.001689 0.001073 0.000580 -0.000126 0.000006 -0.000062 2 C -0.005866 0.003494 0.000474 -0.000126 0.000006 -0.000062 3 C -0.039439 -0.033811 -0.000389 0.000260 -0.000074 0.000715 4 C 0.002383 0.001390 -0.010794 0.000260 -0.000074 0.000715 5 H -0.000001 0.000017 -0.000014 0.000000 0.000000 0.000000 6 H -0.000050 -0.000199 0.000001 0.000000 0.000000 0.000000 7 H -0.000655 -0.000667 -0.000011 -0.000038 0.000000 0.000009 8 H -0.000112 -0.000156 0.000523 -0.000038 0.000000 0.000009 9 C -0.034060 -0.027677 -0.004502 -0.000449 0.000065 0.000523 10 H 0.004406 -0.012412 0.013086 -0.000292 0.000259 -0.001806 11 H -0.012447 0.004404 0.000029 -0.000014 -0.000002 0.000088 12 C 0.375820 0.352752 0.000321 -0.000448 0.000066 0.000521 13 H 0.602093 -0.042566 -0.000028 -0.000014 -0.000002 0.000088 14 H -0.042566 0.605941 0.000123 -0.000291 0.000259 -0.001802 15 O -0.000028 0.000123 8.190558 0.255653 -0.035468 -0.050948 16 C -0.000014 -0.000291 0.255653 4.669070 0.366229 0.360619 17 H -0.000002 0.000259 -0.035468 0.366229 0.618287 -0.072752 18 H 0.000088 -0.001802 -0.050948 0.360619 -0.072752 0.665553 19 O 0.000029 0.013071 -0.042487 0.255656 -0.035469 -0.050949 20 C 0.002065 -0.010500 -0.039178 -0.058176 0.003982 0.004888 21 H -0.000059 0.000522 0.002500 0.005649 0.000081 -0.000394 22 C 0.000341 0.000554 0.230651 -0.058174 0.003983 0.004888 23 H 0.000003 -0.000050 -0.036732 0.005649 0.000081 -0.000394 19 20 21 22 23 1 C 0.000474 -0.022830 0.002106 -0.016885 -0.004214 2 C 0.000580 -0.016903 -0.004215 -0.022839 0.002107 3 C -0.010799 0.109666 -0.018631 -0.006324 0.001041 4 C -0.000388 -0.006325 0.001041 0.109649 -0.018621 5 H 0.000001 -0.000074 0.000020 0.000631 0.000298 6 H -0.000014 0.000631 0.000298 -0.000074 0.000020 7 H 0.000524 -0.008905 -0.000381 0.001100 -0.000034 8 H -0.000011 0.001099 -0.000034 -0.008900 -0.000379 9 C 0.000320 -0.014419 0.000286 -0.004115 0.000460 10 H 0.000124 0.000553 -0.000050 -0.010515 0.000523 11 H -0.000028 0.000341 0.000003 0.002064 -0.000059 12 C -0.004492 -0.004126 0.000462 -0.014423 0.000286 13 H 0.000029 0.002065 -0.000059 0.000341 0.000003 14 H 0.013071 -0.010500 0.000522 0.000554 -0.000050 15 O -0.042487 -0.039178 0.002500 0.230651 -0.036732 16 C 0.255656 -0.058176 0.005649 -0.058174 0.005649 17 H -0.035469 0.003982 0.000081 0.003983 0.000081 18 H -0.050949 0.004888 -0.000394 0.004888 -0.000394 19 O 8.190572 0.230648 -0.036732 -0.039177 0.002500 20 C 0.230648 4.923713 0.381034 0.490222 -0.042177 21 H -0.036732 0.381034 0.540699 -0.042178 -0.000192 22 C -0.039177 0.490222 -0.042178 4.923718 0.381031 23 H 0.002500 -0.042177 -0.000192 0.381031 0.540690 Mulliken charges: 1 1 C -0.110654 2 C -0.110652 3 C -0.149478 4 C -0.149465 5 H 0.115828 6 H 0.115826 7 H 0.122808 8 H 0.122802 9 C -0.285535 10 H 0.146546 11 H 0.146375 12 C -0.285516 13 H 0.146382 14 H 0.146531 15 O -0.473950 16 C 0.199143 17 H 0.150537 18 H 0.140551 19 O -0.473953 20 C 0.074773 21 H 0.168165 22 C 0.074773 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005174 3 C -0.026669 4 C -0.026663 9 C 0.007385 12 C 0.007397 15 O -0.473950 16 C 0.490231 19 O -0.473953 20 C 0.242937 22 C 0.242936 Electronic spatial extent (au): = 1462.8663 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= -66.2573 ZZ= -61.0980 XY= 0.0000 XZ= -2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= 0.0000 XZ= -2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3307 YYY= 0.0013 ZZZ= -4.5902 XYY= 4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3317 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0010 XXXZ= -25.2472 YYYX= -0.0022 YYYZ= -0.0011 ZZZX= 1.4230 ZZZY= 0.0020 XXYY= -270.3033 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= -0.0019 YYXZ= -2.4753 ZZXY= -0.0009 N-N= 6.505347618585D+02 E-N=-2.466038027050D+03 KE= 4.958567436988D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176830 29.026284 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 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 -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829085 1.400528 15 O -0.765909 1.721684 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756535 20 O -0.603989 1.457205 21 O -0.584677 1.408521 22 O -0.532375 1.336077 23 O -0.511542 1.178825 24 O -0.494177 0.996031 25 O -0.470196 1.352491 26 O -0.446711 1.573917 27 O -0.443553 1.143024 28 O -0.441043 1.573764 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719107 32 O -0.384147 1.292317 33 O -0.373292 1.575195 34 O -0.355257 2.366492 35 O -0.348819 1.413677 36 O -0.328580 1.796960 37 O -0.319425 1.470146 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940082 45 V 0.112325 0.984512 46 V 0.119134 1.770356 47 V 0.122466 1.842669 48 V 0.123157 0.999987 49 V 0.135170 1.073435 50 V 0.144243 1.535418 51 V 0.145257 1.041201 52 V 0.163943 1.653377 53 V 0.171442 1.388377 54 V 0.177647 1.367806 55 V 0.192701 1.270981 56 V 0.197772 2.353388 57 V 0.203001 1.219662 58 V 0.228888 1.314356 59 V 0.236117 1.143584 60 V 0.242721 1.412680 61 V 0.249115 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752306 65 V 0.370134 2.525636 66 V 0.432158 1.929582 67 V 0.473980 1.814295 68 V 0.477972 1.842658 69 V 0.491401 1.616042 70 V 0.508307 2.036384 71 V 0.523167 2.095522 72 V 0.546532 2.522553 73 V 0.547871 1.755756 74 V 0.548668 2.108104 75 V 0.568907 2.371580 76 V 0.579344 2.171920 77 V 0.607434 2.323824 78 V 0.613354 1.950982 79 V 0.618226 1.942446 80 V 0.636305 2.358904 81 V 0.663090 2.521671 82 V 0.678634 2.532044 83 V 0.712831 2.399498 84 V 0.722926 2.418487 85 V 0.740942 2.512551 86 V 0.751900 2.579569 87 V 0.775363 2.174645 88 V 0.795747 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532993 91 V 0.828473 2.500809 92 V 0.842110 2.285813 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597068 96 V 0.884448 2.489269 97 V 0.885197 2.710945 98 V 0.887089 2.868316 99 V 0.898056 2.577239 100 V 0.913855 2.700556 101 V 0.937165 2.656041 102 V 0.940303 2.589413 103 V 0.951236 2.714935 104 V 1.007936 2.256278 105 V 1.014391 2.336373 106 V 1.022948 2.836205 107 V 1.027250 2.464862 108 V 1.092088 3.076119 109 V 1.099205 2.654199 110 V 1.114140 2.823571 111 V 1.149206 2.616012 112 V 1.151874 2.999893 113 V 1.189464 2.470871 114 V 1.204054 2.548157 115 V 1.251269 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851768 119 V 1.398333 2.557557 120 V 1.427039 2.655118 121 V 1.432162 2.569740 122 V 1.438600 2.643859 123 V 1.475739 2.604535 124 V 1.492042 2.727373 125 V 1.526426 2.731802 126 V 1.585295 2.729112 127 V 1.639989 2.848132 128 V 1.661094 2.867849 129 V 1.720443 2.847298 130 V 1.723417 2.956493 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794189 3.089684 134 V 1.860007 3.080342 135 V 1.877783 3.223053 136 V 1.885342 3.369065 137 V 1.908422 3.243953 138 V 1.935620 3.247706 139 V 1.958247 3.419422 140 V 1.976522 3.549612 141 V 1.978381 3.699165 142 V 1.981014 3.551911 143 V 2.000535 3.502411 144 V 2.019366 3.666492 145 V 2.041609 3.521294 146 V 2.088900 3.490911 147 V 2.120238 3.689762 148 V 2.140827 3.517956 149 V 2.160189 3.640539 150 V 2.230130 3.506000 151 V 2.254877 3.549652 152 V 2.262026 3.557636 153 V 2.279914 3.600190 154 V 2.291932 3.680237 155 V 2.309614 3.817479 156 V 2.318551 3.601921 157 V 2.371170 3.779160 158 V 2.401508 3.844966 159 V 2.434357 3.875079 160 V 2.448088 3.771406 161 V 2.451442 3.854182 162 V 2.484078 3.927508 163 V 2.522246 3.909230 164 V 2.545379 4.007365 165 V 2.598900 4.362537 166 V 2.627405 4.427867 167 V 2.645181 4.262203 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 2.765918 4.303029 173 V 2.803898 4.577677 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944565 4.768120 177 V 3.105761 4.916555 178 V 3.131190 4.838728 179 V 4.006223 10.862466 180 V 4.105776 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394604 183 V 4.268090 10.250245 184 V 4.362069 10.479362 185 V 4.370178 10.258845 186 V 4.448583 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874519 11.552617 Total kinetic energy from orbitals= 4.958567436988D+02 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d)|C9H12O2|CT1515|14-De c-2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,2.109701,-0.703732,-0.72 6716|C,0,2.109576,0.704022,-0.726609|C,0,1.193914,1.364519,0.078355|C, 0,1.194145,-1.364537,0.078125|H,0,2.649435,-1.244138,-1.501986|H,0,2.6 49188,1.244641,-1.501816|H,0,1.088428,2.44469,-0.012077|H,0,1.088852,- 2.444708,-0.012532|C,0,0.792253,-0.779255,1.416601|H,0,-0.181221,-1.18 3703,1.714917|H,0,1.507296,-1.14221,2.167951|C,0,0.792333,0.778922,1.4 16789|H,0,1.507697,1.14161,2.167966|H,0,-0.180996,1.183379,1.715571|O, 0,-1.815882,-1.147916,-0.185864|C,0,-2.40405,-0.000058,0.418702|H,0,-3 .487474,-0.00004,0.240408|H,0,-2.199776,-0.000175,1.498213|O,0,-1.8158 84,1.147923,-0.185608|C,0,-0.758511,0.694694,-0.970919|H,0,-0.506249,1 .344773,-1.792059|C,0,-0.758503,-0.694527,-0.971071|H,0,-0.5062,-1.344 455,-1.792321||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD= 4.864e-009|Dipole=-0.1144837,0.0000245,-0.0984858|Quadrupole=-1.181862 1,-1.3270082,2.5088703,-0.000036,-1.9274639,-0.0004636|PG=C01 [X(C9H12 O2)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 22:30:33 2017.