Entering Link 1 = C:\G09W\l1.exe PID= 13636. 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\endo complete\DONE\Opt Endo to TS B31g 2-2 energyjmol.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 O 1.79725 -1.14405 -0.08302 C 2.58766 -0.00005 0.20739 H 2.85634 -0.00013 1.26744 H 3.49457 -0.00002 -0.42309 O 1.79724 1.14403 -0.08283 C 0.75587 0.69175 -0.88973 H 0.45075 1.34633 -1.69463 C 0.75589 -0.69165 -0.88984 H 0.45062 -1.34617 -1.69472 C -0.81391 -0.7058 1.46672 C -0.8139 0.70564 1.4668 C -1.10286 1.36638 0.28698 C -1.10299 -1.36641 0.28687 H -0.37076 -1.24547 2.29986 H -0.37076 1.24521 2.3 H -0.96399 2.44533 0.23846 H -0.96412 -2.44535 0.23819 C -2.08278 -0.77876 -0.70751 H -1.88288 -1.17174 -1.71345 H -3.08787 -1.13968 -0.44921 C -2.08261 0.7789 -0.70754 H -3.08768 1.14006 -0.44946 H -1.88243 1.1718 -1.71346 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.797253 -1.144048 -0.083023 2 6 0 2.587664 -0.000050 0.207392 3 1 0 2.856341 -0.000126 1.267436 4 1 0 3.494571 -0.000018 -0.423088 5 8 0 1.797244 1.144030 -0.082827 6 6 0 0.755873 0.691748 -0.889725 7 1 0 0.450746 1.346325 -1.694625 8 6 0 0.755892 -0.691652 -0.889836 9 1 0 0.450623 -1.346169 -1.694724 10 6 0 -0.813911 -0.705801 1.466723 11 6 0 -0.813898 0.705638 1.466799 12 6 0 -1.102864 1.366380 0.286976 13 6 0 -1.102993 -1.366411 0.286868 14 1 0 -0.370760 -1.245474 2.299856 15 1 0 -0.370760 1.245210 2.300002 16 1 0 -0.963992 2.445325 0.238459 17 1 0 -0.964121 -2.445348 0.238193 18 6 0 -2.082776 -0.778757 -0.707510 19 1 0 -1.882880 -1.171741 -1.713448 20 1 0 -3.087868 -1.139680 -0.449206 21 6 0 -2.082614 0.778902 -0.707544 22 1 0 -3.087678 1.140056 -0.449462 23 1 0 -1.882431 1.171802 -1.713460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420501 0.000000 3 H 2.062514 1.093563 0.000000 4 H 2.074931 1.104529 1.806989 0.000000 5 O 2.288078 1.420532 2.062520 2.074980 0.000000 6 C 2.259510 2.244484 3.089336 2.862998 1.392874 7 H 3.257652 3.161774 4.046433 3.562908 2.109946 8 C 1.392854 2.244462 3.089323 2.862966 2.259515 9 H 2.109940 3.161807 4.046443 3.562976 3.257713 10 C 3.067890 3.695228 3.742785 4.757366 3.555434 11 C 3.555474 3.695230 3.742793 4.757366 3.067832 12 C 3.853547 3.936173 4.301621 4.848468 2.932033 13 C 2.932182 3.936268 4.301694 4.848573 3.853617 14 H 3.223148 3.831678 3.609843 4.889414 4.010879 15 H 4.010940 3.831705 3.609880 4.889437 3.223097 16 H 4.539981 4.312202 4.651233 5.127975 3.069368 17 H 3.069487 4.312262 4.651277 5.128047 4.540025 18 C 3.946903 4.822493 5.376017 5.638628 4.375145 19 H 4.025224 5.004823 5.720015 5.652870 4.643817 20 H 4.898828 5.825937 6.291189 6.680420 5.404987 21 C 4.375058 4.822382 5.375938 5.638495 3.946757 22 H 5.404994 5.825874 6.291193 6.680304 4.898663 23 H 4.643443 5.004464 5.719713 5.652466 4.024890 6 7 8 9 10 6 C 0.000000 7 H 1.081405 0.000000 8 C 1.383400 2.212273 0.000000 9 H 2.212308 2.692494 1.081400 0.000000 10 C 3.157564 3.975512 2.831581 3.464659 0.000000 11 C 2.831533 3.464738 3.157592 3.975444 1.411439 12 C 2.301012 2.518104 3.012533 3.701132 2.401922 13 C 3.012602 3.701264 2.301170 2.518102 1.382762 14 H 3.898148 4.831995 3.427856 4.079397 1.087079 15 H 3.427824 4.079478 3.898185 4.831951 2.167298 16 H 2.702918 2.635545 3.751223 4.484837 3.385373 17 H 3.751260 4.484910 2.703025 2.635501 2.134918 18 C 3.202111 3.450957 2.845851 2.777527 2.518458 19 H 3.333786 3.433194 2.805698 2.340088 3.387223 20 H 4.280482 4.500342 3.894788 3.756976 3.004982 21 C 2.845662 2.777447 3.202011 3.450759 2.922565 22 H 3.894573 3.756783 4.280434 4.500174 3.499853 23 H 2.805288 2.339771 3.333401 3.432735 3.844567 11 12 13 14 15 11 C 0.000000 12 C 1.382774 0.000000 13 C 2.401916 2.732791 0.000000 14 H 2.167301 3.377787 2.145440 0.000000 15 H 1.087077 2.145445 3.377786 2.490684 0.000000 16 H 2.134914 1.088927 3.814577 4.268873 2.458081 17 H 3.385373 3.814564 1.088926 2.458095 4.268882 18 C 2.922516 2.559461 1.514629 3.491858 4.009061 19 H 3.844639 3.324482 2.155779 4.289353 4.923001 20 H 3.499602 3.280631 2.129070 3.866679 4.541863 21 C 2.518487 1.514632 2.559469 4.009114 3.491879 22 H 3.005137 2.129096 3.280782 4.542152 3.866814 23 H 3.387199 2.155767 3.324359 4.922914 4.289337 16 17 18 19 20 16 H 0.000000 17 H 4.890673 0.000000 18 C 3.541361 2.218844 0.000000 19 H 4.211587 2.505014 1.098320 0.000000 20 H 4.223268 2.586037 1.098725 1.746806 0.000000 21 C 2.218829 3.541360 1.557659 2.203802 2.181337 22 H 2.585924 4.223445 2.181344 2.897172 2.279736 23 H 2.505071 4.211415 2.203804 2.343543 2.897303 21 22 23 21 C 0.000000 22 H 1.098723 0.000000 23 H 1.098322 1.746803 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 8 0 1.797253 -1.144048 -0.083023 2 6 0 2.587664 -0.000050 0.207392 3 1 0 2.856341 -0.000126 1.267436 4 1 0 3.494571 -0.000018 -0.423088 5 8 0 1.797244 1.144030 -0.082827 6 6 0 0.755873 0.691748 -0.889725 7 1 0 0.450746 1.346325 -1.694625 8 6 0 0.755892 -0.691652 -0.889836 9 1 0 0.450623 -1.346169 -1.694724 10 6 0 -0.813911 -0.705801 1.466723 11 6 0 -0.813898 0.705638 1.466799 12 6 0 -1.102864 1.366380 0.286976 13 6 0 -1.102993 -1.366411 0.286868 14 1 0 -0.370760 -1.245474 2.299856 15 1 0 -0.370760 1.245210 2.300002 16 1 0 -0.963992 2.445325 0.238459 17 1 0 -0.964121 -2.445348 0.238193 18 6 0 -2.082776 -0.778757 -0.707510 19 1 0 -1.882880 -1.171741 -1.713448 20 1 0 -3.087868 -1.139680 -0.449206 21 6 0 -2.082614 0.778902 -0.707544 22 1 0 -3.087678 1.140056 -0.449462 23 1 0 -1.882431 1.171802 -1.713460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534328 0.9989938 0.9273775 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 3.396315633756 -2.161937736742 -0.156890525322 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 O1 Shell 2 SP 3 bf 2 - 5 3.396315633756 -2.161937736742 -0.156890525322 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 O1 Shell 3 SP 1 bf 6 - 9 3.396315633756 -2.161937736742 -0.156890525322 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 3.396315633756 -2.161937736742 -0.156890525322 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.889976168691 -0.000094967003 0.391914289560 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 4.889976168691 -0.000094967003 0.391914289560 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 4.889976168691 -0.000094967003 0.391914289560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.889976168691 -0.000094967003 0.391914289560 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 5.397702116882 -0.000238636100 2.395107138369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 5.397702116882 -0.000238636100 2.395107138369 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 6.603782026694 -0.000034664238 -0.799520242701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 6.603782026694 -0.000034664238 -0.799520242701 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.396299051265 2.161903053941 -0.156520139000 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 O5 Shell 14 SP 3 bf 36 - 39 3.396299051265 2.161903053941 -0.156520139000 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 O5 Shell 15 SP 1 bf 40 - 43 3.396299051265 2.161903053941 -0.156520139000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.396299051265 2.161903053941 -0.156520139000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.428392974518 1.307214132557 -1.681336376173 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 1.428392974518 1.307214132557 -1.681336376173 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 1.428392974518 1.307214132557 -1.681336376173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.428392974518 1.307214132557 -1.681336376173 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.851786630366 2.544185452125 -3.202376940532 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 0.851786630366 2.544185452125 -3.202376940532 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 1.428428622327 -1.307032999681 -1.681546135773 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 C8 Shell 24 SP 3 bf 68 - 71 1.428428622327 -1.307032999681 -1.681546135773 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 C8 Shell 25 SP 1 bf 72 - 75 1.428428622327 -1.307032999681 -1.681546135773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 1.428428622327 -1.307032999681 -1.681546135773 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.851553693881 -2.543890822290 -3.202564023420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.851553693881 -2.543890822290 -3.202564023420 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.538069132883 -1.333770443121 2.771704990213 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 C10 Shell 30 SP 3 bf 85 - 88 -1.538069132883 -1.333770443121 2.771704990213 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 C10 Shell 31 SP 1 bf 89 - 92 -1.538069132883 -1.333770443121 2.771704990213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.538069132883 -1.333770443121 2.771704990213 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.538044304248 1.333462720151 2.771848609399 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.538044304248 1.333462720151 2.771848609399 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.538044304248 1.333462720151 2.771848609399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.538044304248 1.333462720151 2.771848609399 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084110783221 2.582084198326 0.542306254120 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 38 SP 3 bf 115 - 118 -2.084110783221 2.582084198326 0.542306254120 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 39 SP 1 bf 119 - 122 -2.084110783221 2.582084198326 0.542306254120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084110783221 2.582084198326 0.542306254120 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.084355065548 -2.582142370065 0.542102163698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.084355065548 -2.582142370065 0.542102163698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.084355065548 -2.582142370065 0.542102163698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.084355065548 -2.582142370065 0.542102163698 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.700635207621 -2.353604696755 4.346098192483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.700635207621 -2.353604696755 4.346098192483 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.700634744940 2.353105946805 4.346374092498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.700634744940 2.353105946805 4.346374092498 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -1.821680535265 4.620994734974 0.450622411331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -1.821680535265 4.620994734974 0.450622411331 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821925218450 -4.621037840500 0.450119744179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821925218450 -4.621037840500 0.450119744179 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935876496040 -1.471637067161 -1.336999928869 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 C18 Shell 54 SP 3 bf 153 - 156 -3.935876496040 -1.471637067161 -1.336999928869 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 C18 Shell 55 SP 1 bf 157 - 160 -3.935876496040 -1.471637067161 -1.336999928869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935876496040 -1.471637067161 -1.336999928869 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -3.558127873983 -2.214269238901 -3.237947255532 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -3.558127873983 -2.214269238901 -3.237947255532 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -5.835225181441 -2.153682505510 -0.848876109840 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -5.835225181441 -2.153682505510 -0.848876109840 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935570071048 1.471911851233 -1.337064179557 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 -3.935570071048 1.471911851233 -1.337064179557 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 -3.935570071048 1.471911851233 -1.337064179557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935570071048 1.471911851233 -1.337064179557 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.834865709981 2.154394189735 -0.849359879730 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 -5.834865709981 2.154394189735 -0.849359879730 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.557278951602 2.214385211657 -3.237969932245 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 -3.557278951602 2.214385211657 -3.237969932245 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1390374607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490586537 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58291 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81299 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86660 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05341 1.07614 1.12038 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19959 1.20299 1.25152 1.28991 Alpha virt. eigenvalues -- 1.31429 1.32932 1.39991 1.41505 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48671 1.53312 1.56391 1.58416 Alpha virt. eigenvalues -- 1.62897 1.64404 1.67980 1.73245 1.74686 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89383 Alpha virt. eigenvalues -- 1.89862 1.94415 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01321 2.01547 2.02322 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09875 2.11355 2.18119 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26189 2.27828 2.27962 2.31627 2.31862 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44862 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80343 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01183 4.12433 4.12772 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36075 4.37988 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 O 1S 0.96140 0.24734 -0.00006 -0.00003 0.00013 2 2S 0.02492 0.00649 0.00005 0.00011 0.00031 3 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 4 2PY 0.00085 0.00020 0.00000 0.00004 0.00003 5 2PZ -0.00030 -0.00008 -0.00005 0.00003 -0.00003 6 3S 0.01281 0.00302 0.00094 -0.00007 -0.00324 7 3PX -0.00031 -0.00001 0.00058 -0.00043 0.00052 8 3PY 0.00035 0.00018 -0.00045 -0.00072 -0.00023 9 3PZ -0.00022 0.00003 0.00039 0.00015 0.00001 10 4XX -0.00796 -0.00204 -0.00014 -0.00015 0.00034 11 4YY -0.00802 -0.00210 -0.00049 -0.00001 0.00036 12 4ZZ -0.00795 -0.00200 0.00005 -0.00005 0.00033 13 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 14 4XZ -0.00002 -0.00002 -0.00017 -0.00031 0.00037 15 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 16 2 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 17 2S 0.00019 0.00031 0.04865 -0.00053 0.00000 18 2PX -0.00014 -0.00023 -0.00093 -0.00014 0.00000 19 2PY -0.00038 0.00022 0.00000 0.00000 -0.00006 20 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 21 3S -0.00141 -0.00238 -0.01346 0.00269 0.00001 22 3PX 0.00042 0.00070 0.00021 -0.00125 0.00000 23 3PY 0.00102 -0.00060 0.00000 0.00000 -0.00003 24 3PZ 0.00006 0.00009 0.00041 -0.00115 0.00000 25 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 26 4YY 0.00019 0.00032 -0.00875 0.00004 0.00000 27 4ZZ 0.00001 0.00002 -0.00880 -0.00009 0.00000 28 4XY 0.00016 -0.00010 0.00000 0.00000 -0.00004 29 4XZ 0.00003 0.00005 0.00006 0.00017 0.00000 30 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 31 3 H 1S 0.00009 0.00015 -0.00017 -0.00001 0.00000 32 2S 0.00007 0.00012 0.00248 0.00023 0.00000 33 4 H 1S 0.00007 0.00011 -0.00010 -0.00021 0.00000 34 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 35 5 O 1S -0.24732 0.96140 -0.00006 -0.00003 -0.00013 36 2S -0.00634 0.02496 0.00005 0.00011 -0.00031 37 2PX 0.00004 -0.00012 -0.00010 0.00010 0.00007 38 2PY 0.00024 -0.00084 0.00000 -0.00004 0.00003 39 2PZ 0.00008 -0.00030 -0.00005 0.00003 0.00003 40 3S -0.00353 0.01268 0.00094 -0.00009 0.00324 41 3PX 0.00014 -0.00028 0.00058 -0.00043 -0.00052 42 3PY 0.00001 -0.00039 0.00045 0.00072 -0.00023 43 3PZ 0.00013 -0.00017 0.00039 0.00015 -0.00001 44 4XX 0.00205 -0.00796 -0.00014 -0.00015 -0.00034 45 4YY 0.00203 -0.00803 -0.00049 -0.00001 -0.00036 46 4ZZ 0.00209 -0.00793 0.00005 -0.00005 -0.00033 47 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 48 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 49 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 50 6 C 1S -0.00001 0.00000 -0.00012 0.69960 0.70480 51 2S -0.00001 0.00029 -0.00037 0.03448 0.03574 52 2PX -0.00011 0.00023 0.00006 0.00042 0.00033 53 2PY -0.00001 0.00015 0.00013 0.00028 -0.00006 54 2PZ -0.00008 0.00021 0.00003 0.00052 0.00061 55 3S 0.00073 -0.00196 0.00100 -0.00720 -0.01893 56 3PX 0.00073 -0.00086 0.00084 0.00005 0.00002 57 3PY 0.00015 -0.00066 -0.00051 -0.00057 0.00447 58 3PZ 0.00065 -0.00081 0.00071 -0.00059 -0.00249 59 4XX -0.00005 0.00009 0.00012 -0.00636 -0.00613 60 4YY -0.00013 0.00006 -0.00003 -0.00641 -0.00592 61 4ZZ -0.00006 0.00003 -0.00006 -0.00632 -0.00609 62 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 63 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 64 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 65 7 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 66 2S 0.00009 0.00003 0.00031 0.00162 0.00089 67 8 C 1S 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4XX -0.01607 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99262 130 2S 0.70375 131 2PX 0.60224 132 2PY 0.72573 133 2PZ 0.69720 134 3S 0.58678 135 3PX 0.33974 136 3PY 0.24542 137 3PZ 0.24616 138 4XX -0.01607 139 4YY 0.01166 140 4ZZ -0.00554 141 4XY 0.00345 142 4XZ 0.00783 143 4YZ 0.00693 144 14 H 1S 0.53326 145 2S 0.34344 146 15 H 1S 0.53326 147 2S 0.34344 148 16 H 1S 0.53316 149 2S 0.34211 150 17 H 1S 0.53316 151 2S 0.34211 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58577 158 3PX 0.31163 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00535 166 4YZ 0.00752 167 19 H 1S 0.53342 168 2S 0.33923 169 20 H 1S 0.52925 170 2S 0.32171 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27243 179 3PZ 0.30474 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.198841 0.265677 -0.034071 -0.050486 -0.046023 -0.040903 2 C 0.265677 4.653418 0.370050 0.344919 0.265673 -0.062521 3 H -0.034071 0.370050 0.603033 -0.067636 -0.034072 0.005087 4 H -0.050486 0.344919 -0.067636 0.685979 -0.050480 0.005054 5 O -0.046023 0.265673 -0.034072 -0.050480 8.198883 0.232643 6 C -0.040903 -0.062521 0.005087 0.005054 0.232643 4.925859 7 H 0.002095 0.005511 -0.000316 0.000722 -0.034868 0.363405 8 C 0.232661 -0.062520 0.005087 0.005054 -0.040899 0.511393 9 H -0.034869 0.005512 -0.000316 0.000722 0.002095 -0.045551 10 C 0.001625 0.002092 -0.000026 0.000173 0.002493 -0.027131 11 C 0.002494 0.002093 -0.000027 0.000173 0.001626 -0.014280 12 C -0.000063 0.001062 0.000222 -0.000104 -0.020437 0.108669 13 C -0.020430 0.001061 0.000222 -0.000104 -0.000063 -0.005091 14 H 0.000454 0.000109 0.000087 0.000002 -0.000013 0.000247 15 H -0.000013 0.000109 0.000087 0.000002 0.000455 0.000046 16 H -0.000014 -0.000074 0.000003 0.000000 0.000694 -0.008926 17 H 0.000694 -0.000074 0.000003 0.000000 -0.000014 0.000944 18 C 0.000367 0.000003 -0.000003 0.000003 0.000172 -0.008675 19 H 0.000142 -0.000011 -0.000001 0.000001 -0.000004 0.000463 20 H -0.000024 0.000000 0.000000 0.000000 -0.000001 0.000388 21 C 0.000172 0.000003 -0.000003 0.000003 0.000367 -0.016334 22 H -0.000001 0.000000 0.000000 0.000000 -0.000024 0.002107 23 H -0.000004 -0.000011 -0.000001 0.000001 0.000142 -0.005290 7 8 9 10 11 12 1 O 0.002095 0.232661 -0.034869 0.001625 0.002494 -0.000063 2 C 0.005511 -0.062520 0.005512 0.002092 0.002093 0.001062 3 H -0.000316 0.005087 -0.000316 -0.000026 -0.000027 0.000222 4 H 0.000722 0.005054 0.000722 0.000173 0.000173 -0.000104 5 O -0.034868 -0.040899 0.002095 0.002493 0.001626 -0.020437 6 C 0.363405 0.511393 -0.045551 -0.027131 -0.014280 0.108669 7 H 0.566966 -0.045553 -0.000241 0.001155 -0.000241 -0.025390 8 C -0.045553 4.925813 0.363413 -0.014269 -0.027136 -0.005096 9 H -0.000241 0.363413 0.566951 -0.000242 0.001155 0.001567 10 C 0.001155 -0.014269 -0.000242 4.863718 0.513829 -0.040448 11 C -0.000241 -0.027136 0.001155 0.513829 4.863735 0.567568 12 C -0.025390 -0.005096 0.001567 -0.040448 0.567568 4.996741 13 C 0.001566 0.108652 -0.025384 0.567574 -0.040455 -0.023078 14 H 0.000012 0.000047 -0.000105 0.366954 -0.050069 0.005862 15 H -0.000105 0.000247 0.000012 -0.050068 0.366953 -0.049076 16 H 0.000007 0.000944 -0.000045 0.007059 -0.038390 0.361728 17 H -0.000045 -0.008924 0.000007 -0.038390 0.007059 0.000197 18 C 0.000177 -0.016323 -0.002064 -0.024797 -0.030116 -0.035092 19 H -0.000510 -0.005286 0.007911 0.003490 0.000899 0.001630 20 H 0.000014 0.002106 -0.000275 -0.005808 0.001828 0.002204 21 C -0.002068 -0.008676 0.000177 -0.030119 -0.024796 0.371238 22 H -0.000275 0.000388 0.000014 0.001827 -0.005805 -0.034286 23 H 0.007917 0.000464 -0.000511 0.000899 0.003489 -0.037712 13 14 15 16 17 18 1 O -0.020430 0.000454 -0.000013 -0.000014 0.000694 0.000367 2 C 0.001061 0.000109 0.000109 -0.000074 -0.000074 0.000003 3 H 0.000222 0.000087 0.000087 0.000003 0.000003 -0.000003 4 H -0.000104 0.000002 0.000002 0.000000 0.000000 0.000003 5 O -0.000063 -0.000013 0.000455 0.000694 -0.000014 0.000172 6 C -0.005091 0.000247 0.000046 -0.008926 0.000944 -0.008675 7 H 0.001566 0.000012 -0.000105 0.000007 -0.000045 0.000177 8 C 0.108652 0.000047 0.000247 0.000944 -0.008924 -0.016323 9 H -0.025384 -0.000105 0.000012 -0.000045 0.000007 -0.002064 10 C 0.567574 0.366954 -0.050068 0.007059 -0.038390 -0.024797 11 C -0.040455 -0.050069 0.366953 -0.038390 0.007059 -0.030116 12 C -0.023078 0.005862 -0.049076 0.361728 0.000197 -0.035092 13 C 4.996747 -0.049077 0.005863 0.000197 0.361728 0.371240 14 H -0.049077 0.612031 -0.007056 -0.000146 -0.007911 0.005622 15 H 0.005863 -0.007056 0.612030 -0.007911 -0.000146 -0.000116 16 H 0.000197 -0.000146 -0.007911 0.610153 -0.000003 0.005215 17 H 0.361728 -0.007911 -0.000146 -0.000003 0.610153 -0.053192 18 C 0.371240 0.005622 -0.000116 0.005215 -0.053192 5.075077 19 H -0.037703 -0.000185 0.000016 -0.000165 -0.001213 0.356912 20 H -0.034293 -0.000064 -0.000002 -0.000109 -0.000541 0.368648 21 C -0.035089 -0.000116 0.005622 -0.053192 0.005215 0.329143 22 H 0.002206 -0.000002 -0.000064 -0.000543 -0.000109 -0.035153 23 H 0.001628 0.000016 -0.000185 -0.001210 -0.000165 -0.028744 19 20 21 22 23 1 O 0.000142 -0.000024 0.000172 -0.000001 -0.000004 2 C -0.000011 0.000000 0.000003 0.000000 -0.000011 3 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 4 H 0.000001 0.000000 0.000003 0.000000 0.000001 5 O -0.000004 -0.000001 0.000367 -0.000024 0.000142 6 C 0.000463 0.000388 -0.016334 0.002107 -0.005290 7 H -0.000510 0.000014 -0.002068 -0.000275 0.007917 8 C -0.005286 0.002106 -0.008676 0.000388 0.000464 9 H 0.007911 -0.000275 0.000177 0.000014 -0.000511 10 C 0.003490 -0.005808 -0.030119 0.001827 0.000899 11 C 0.000899 0.001828 -0.024796 -0.005805 0.003489 12 C 0.001630 0.002204 0.371238 -0.034286 -0.037712 13 C -0.037703 -0.034293 -0.035089 0.002206 0.001628 14 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 15 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 16 H -0.000165 -0.000109 -0.053192 -0.000543 -0.001210 17 H -0.001213 -0.000541 0.005215 -0.000109 -0.000165 18 C 0.356912 0.368648 0.329143 -0.035153 -0.028744 19 H 0.625234 -0.043448 -0.028744 0.004710 -0.011487 20 H -0.043448 0.601465 -0.035156 -0.010680 0.004712 21 C -0.028744 -0.035156 5.075098 0.368642 0.356906 22 H 0.004710 -0.010680 0.368642 0.601470 -0.043450 23 H -0.011487 0.004712 0.356906 -0.043450 0.625253 Mulliken charges: 1 1 O -0.478321 2 C 0.207915 3 H 0.152587 4 H 0.126003 5 O -0.478345 6 C 0.078396 7 H 0.160064 8 C 0.078414 9 H 0.160070 10 C -0.101588 11 C -0.101587 12 C -0.147905 13 C -0.147916 14 H 0.123302 15 H 0.123301 16 H 0.124727 17 H 0.124726 18 C -0.278304 19 H 0.127349 20 H 0.149034 21 C -0.278292 22 H 0.149026 23 H 0.127344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.478321 2 C 0.486505 5 O -0.478345 6 C 0.238461 8 C 0.238484 10 C 0.021713 11 C 0.021714 12 C -0.023179 13 C -0.023190 18 C -0.001921 21 C -0.001922 Electronic spatial extent (au): = 1485.2248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= -0.0001 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5566 YY= -66.3028 ZZ= -62.1438 XY= -0.0004 XZ= 2.8231 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3018 ZZ= 1.8573 XY= -0.0004 XZ= 2.8231 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7756 YYY= 0.0000 ZZZ= -0.8984 XYY= -4.0794 XXY= -0.0007 XXZ= 0.4483 XZZ= 11.0195 YZZ= -0.0008 YYZ= -2.8064 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9628 YYYY= -453.5173 ZZZZ= -374.8164 XXXY= -0.0047 XXXZ= 18.8697 YYYX= -0.0006 YYYZ= 0.0010 ZZZX= 10.3930 ZZZY= 0.0021 XXYY= -281.2363 XXZZ= -255.2382 YYZZ= -134.5007 XXYZ= -0.0014 YYXZ= 1.1848 ZZXY= 0.0005 N-N= 6.491390374607D+02 E-N=-2.463385822804D+03 KE= 4.958692868059D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026257 2 O -19.168142 29.026363 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892189 6 O -10.185786 15.881676 7 O -10.185616 15.887770 8 O -10.185000 15.891292 9 O -10.184985 15.885124 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102114 2.290458 13 O -1.006405 2.783780 14 O -0.830584 1.393772 15 O -0.761094 1.732928 16 O -0.735994 1.473518 17 O -0.729961 1.511908 18 O -0.641462 1.871431 19 O -0.607846 1.695669 20 O -0.606734 1.506213 21 O -0.585297 1.405904 22 O -0.528809 1.344208 23 O -0.500673 1.235735 24 O -0.494695 0.988475 25 O -0.470845 1.372458 26 O -0.453093 1.129620 27 O -0.451444 1.558081 28 O -0.439883 1.455871 29 O -0.408475 1.373776 30 O -0.397521 1.222885 31 O -0.388482 1.335046 32 O -0.379526 1.738300 33 O -0.362687 1.578035 34 O -0.351215 2.029369 35 O -0.345822 1.372084 36 O -0.328486 2.080012 37 O -0.322522 1.475086 38 O -0.317250 1.376144 39 O -0.274651 1.485724 40 O -0.196485 1.364389 41 O -0.190522 1.731229 42 V -0.004624 1.485909 43 V 0.015429 1.609530 44 V 0.081001 0.915253 45 V 0.109305 1.687665 46 V 0.112673 1.183790 47 V 0.119664 0.934116 48 V 0.130572 1.027737 49 V 0.133830 1.168387 50 V 0.145676 1.769755 51 V 0.154505 1.476391 52 V 0.169648 1.340593 53 V 0.171644 1.166343 54 V 0.175196 1.480277 55 V 0.180019 1.673865 56 V 0.197236 1.280027 57 V 0.202998 1.210238 58 V 0.212517 2.247423 59 V 0.242895 1.377361 60 V 0.243183 1.426397 61 V 0.247893 1.298405 62 V 0.305769 1.659876 63 V 0.317431 1.461576 64 V 0.328666 1.784580 65 V 0.375846 2.420402 66 V 0.435524 1.974830 67 V 0.470784 1.836083 68 V 0.482679 1.849497 69 V 0.487327 1.723647 70 V 0.505736 1.943789 71 V 0.530413 2.088125 72 V 0.534112 2.109687 73 V 0.546827 2.682828 74 V 0.570173 2.010539 75 V 0.573645 2.105327 76 V 0.582486 1.892972 77 V 0.582914 2.332959 78 V 0.605971 2.037485 79 V 0.626453 1.941502 80 V 0.646687 2.544726 81 V 0.651718 2.585699 82 V 0.680277 2.396409 83 V 0.691773 2.207356 84 V 0.725482 2.419994 85 V 0.738152 2.502911 86 V 0.747054 2.102225 87 V 0.763049 2.595456 88 V 0.804861 2.689988 89 V 0.812994 2.493045 90 V 0.824747 2.636442 91 V 0.835673 2.550298 92 V 0.847826 2.544026 93 V 0.849115 2.717509 94 V 0.859139 2.467530 95 V 0.866604 2.758904 96 V 0.882320 2.477264 97 V 0.888051 2.763371 98 V 0.891083 2.716599 99 V 0.897255 2.420965 100 V 0.904025 2.640243 101 V 0.919488 2.645942 102 V 0.950566 2.581744 103 V 0.962270 2.723137 104 V 0.973373 2.502420 105 V 0.985604 2.702602 106 V 1.011327 2.626363 107 V 1.053411 2.444104 108 V 1.076139 2.863365 109 V 1.120379 2.670354 110 V 1.129684 2.448593 111 V 1.140312 2.491369 112 V 1.148118 2.912506 113 V 1.199590 2.731363 114 V 1.202988 2.410112 115 V 1.251525 2.443017 116 V 1.289912 2.614691 117 V 1.314293 3.088069 118 V 1.329318 2.513668 119 V 1.399909 2.550954 120 V 1.415050 2.593762 121 V 1.441384 2.613859 122 V 1.462957 2.614713 123 V 1.486711 2.665762 124 V 1.533121 2.751221 125 V 1.563906 2.815368 126 V 1.584165 2.784739 127 V 1.628974 2.826456 128 V 1.644043 2.794700 129 V 1.679804 2.874981 130 V 1.732453 2.883965 131 V 1.746856 2.873374 132 V 1.759791 3.108723 133 V 1.792176 3.008140 134 V 1.857991 3.081153 135 V 1.870873 3.167643 136 V 1.893833 3.375179 137 V 1.898625 3.265950 138 V 1.944152 3.272821 139 V 1.961292 3.454056 140 V 1.963140 3.440111 141 V 1.988875 3.731170 142 V 2.013208 3.677462 143 V 2.015466 3.676473 144 V 2.023220 3.500468 145 V 2.059295 3.569033 146 V 2.077815 3.498480 147 V 2.098750 3.469560 148 V 2.113547 3.535486 149 V 2.181187 3.674568 150 V 2.183664 3.631428 151 V 2.237856 3.551315 152 V 2.261894 3.625809 153 V 2.278278 3.581103 154 V 2.279623 3.533974 155 V 2.316274 3.724488 156 V 2.318615 3.591501 157 V 2.372395 3.754108 158 V 2.414590 3.847204 159 V 2.448615 3.809460 160 V 2.459888 3.794881 161 V 2.464058 3.874341 162 V 2.482320 3.840139 163 V 2.510878 4.035223 164 V 2.550383 3.953501 165 V 2.590762 4.382815 166 V 2.633648 4.414815 167 V 2.648740 4.252936 168 V 2.674130 4.230524 169 V 2.691907 4.389546 170 V 2.701527 4.314768 171 V 2.754781 4.306923 172 V 2.767544 4.287502 173 V 2.803429 4.638565 174 V 2.888695 4.501878 175 V 2.896786 4.660128 176 V 2.943393 4.756902 177 V 3.132747 4.935535 178 V 3.137583 4.878349 179 V 4.011830 10.923726 180 V 4.124328 10.774271 181 V 4.127720 10.127351 182 V 4.223103 10.317884 183 V 4.288378 10.231850 184 V 4.360755 10.435601 185 V 4.379879 10.329519 186 V 4.448618 10.394610 187 V 4.509001 10.502735 188 V 4.603238 10.567431 189 V 4.870933 11.529566 Total kinetic energy from orbitals= 4.958692868059D+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|O,0,1.797253,-1.144048,-0.08 3023|C,0,2.587664,-0.00005,0.207392|H,0,2.856341,-0.000126,1.267436|H, 0,3.494571,-0.000018,-0.423088|O,0,1.797244,1.14403,-0.082827|C,0,0.75 5873,0.691748,-0.889725|H,0,0.450746,1.346325,-1.694625|C,0,0.755892,- 0.691652,-0.889836|H,0,0.450623,-1.346169,-1.694724|C,0,-0.813911,-0.7 05801,1.466723|C,0,-0.813898,0.705638,1.466799|C,0,-1.102864,1.36638,0 .286976|C,0,-1.102993,-1.366411,0.286868|H,0,-0.37076,-1.245474,2.2998 56|H,0,-0.37076,1.24521,2.300002|H,0,-0.963992,2.445325,0.238459|H,0,- 0.964121,-2.445348,0.238193|C,0,-2.082776,-0.778757,-0.70751|H,0,-1.88 288,-1.171741,-1.713448|H,0,-3.087868,-1.13968,-0.449206|C,0,-2.082614 ,0.778902,-0.707544|H,0,-3.087678,1.140056,-0.449462|H,0,-1.882431,1.1 71802,-1.71346||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMS D=4.050e-009|Dipole=-0.0502454,-0.000056,-0.426587|Quadrupole=0.330441 8,-1.7112957,1.3808539,-0.0002736,2.0989091,-0.0001846|PG=C01 [X(C9H12 O2)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 4 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 22:41:04 2017.