Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise2\Good Stuff\E_Endo_PM6_TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81332 -0.70548 1.46682 C 0.81387 0.70595 1.46668 C 1.10336 1.36645 0.28687 C 2.0828 0.77845 -0.70764 C 2.0827 -0.77921 -0.70705 C 1.1023 -1.36633 0.28705 H 0.36974 -1.24484 2.29992 H 0.37084 1.24584 2.29974 H 0.96487 2.44544 0.2382 H 1.88244 1.17103 -1.71365 H 1.88326 -1.17251 -1.71295 H 0.96308 -2.44523 0.23854 H 3.08759 -1.14022 -0.44807 H 3.08799 1.13953 -0.44995 C -0.75583 0.69171 -0.89004 H -0.45047 1.34625 -1.69487 C -0.75571 -0.69168 -0.88982 H -0.45065 -1.3462 -1.6948 O -1.79707 -1.14399 -0.08291 O -1.79722 1.14409 -0.08325 C -2.58748 0.00012 0.20749 H -3.49462 0.00001 -0.42265 H -2.85578 0.00019 1.26764 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813324 -0.705479 1.466820 2 6 0 0.813870 0.705952 1.466678 3 6 0 1.103358 1.366448 0.286874 4 6 0 2.082799 0.778446 -0.707637 5 6 0 2.082700 -0.779213 -0.707049 6 6 0 1.102295 -1.366332 0.287045 7 1 0 0.369741 -1.244843 2.299917 8 1 0 0.370842 1.245836 2.299743 9 1 0 0.964872 2.445436 0.238199 10 1 0 1.882436 1.171027 -1.713645 11 1 0 1.883263 -1.172510 -1.712953 12 1 0 0.963083 -2.445234 0.238540 13 1 0 3.087585 -1.140220 -0.448067 14 1 0 3.087993 1.139529 -0.449954 15 6 0 -0.755826 0.691712 -0.890036 16 1 0 -0.450471 1.346252 -1.694866 17 6 0 -0.755709 -0.691680 -0.889817 18 1 0 -0.450653 -1.346200 -1.694796 19 8 0 -1.797066 -1.143986 -0.082914 20 8 0 -1.797222 1.144093 -0.083254 21 6 0 -2.587477 0.000122 0.207494 22 1 0 -3.494620 0.000014 -0.422649 23 1 0 -2.855777 0.000194 1.267640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401931 1.382749 0.000000 4 C 2.922647 2.518548 1.514630 0.000000 5 C 2.518424 2.922453 2.559464 1.557659 0.000000 6 C 1.382787 2.401892 2.732780 2.559463 1.514637 7 H 1.087074 2.167288 3.377777 4.009195 3.491831 8 H 2.167298 1.087081 2.145406 3.491931 4.009000 9 H 3.385372 2.134893 1.088927 2.218834 3.541383 10 H 3.844429 3.387120 2.155743 1.098325 2.203810 11 H 3.387306 3.844772 3.324736 2.203793 1.098317 12 H 2.134911 3.385345 3.814569 3.541345 2.218853 13 H 3.004672 3.499197 3.280347 2.181341 1.098723 14 H 3.500314 3.005512 2.129127 1.098725 2.181349 15 C 3.157395 2.831651 2.301511 2.845801 3.202239 16 H 3.975303 3.464665 2.518350 2.777496 3.451136 17 C 2.831218 3.157534 3.012743 3.201810 2.845634 18 H 3.464676 3.975583 3.701409 3.450650 2.777588 19 O 3.067263 3.555347 3.853762 4.374857 3.946541 20 O 3.555080 3.067908 2.932542 3.946912 4.375160 21 C 3.694485 3.694983 3.936421 4.822316 4.822272 22 H 4.756700 4.757204 4.848914 5.638686 5.638668 23 H 3.741651 3.742194 4.301546 5.375586 5.375447 6 7 8 9 10 6 C 0.000000 7 H 2.145472 0.000000 8 H 3.377780 2.490679 0.000000 9 H 3.814557 4.268843 2.458023 0.000000 10 H 3.324090 4.922738 4.289265 2.505142 0.000000 11 H 2.155799 4.289418 4.923164 4.211884 2.343537 12 H 1.088927 2.458103 4.268876 4.890670 4.211126 13 H 2.129059 3.866399 4.541411 4.223008 2.897574 14 H 3.281083 4.542677 3.867175 2.585844 1.746790 15 C 3.012255 3.897813 3.427991 2.703565 2.805085 16 H 3.700968 4.831647 4.079404 2.635933 2.339554 17 C 2.300508 3.427394 3.898253 3.751575 3.332893 18 H 2.517885 4.079344 4.832168 4.485163 3.432214 19 O 2.931314 3.222283 4.011001 4.540415 4.642984 20 O 3.853123 4.010268 3.223279 3.070177 4.024771 21 C 3.935472 3.830576 3.831574 4.312735 5.004190 22 H 4.847906 4.888284 4.889303 5.128731 5.652493 23 H 4.300616 3.608279 3.609422 4.651485 5.719228 11 12 13 14 15 11 H 0.000000 12 H 2.504972 0.000000 13 H 1.746817 2.586117 0.000000 14 H 2.896906 4.223718 2.279750 0.000000 15 C 3.334263 3.750835 4.280551 3.894760 0.000000 16 H 3.433774 4.484591 4.500543 3.756763 1.081395 17 C 2.805873 2.702293 3.894514 4.280286 1.383392 18 H 2.340441 2.635207 3.757112 4.500055 2.212206 19 O 4.025253 3.068387 4.898282 5.404902 2.259516 20 O 4.644194 4.539395 5.404860 4.898961 1.392857 21 C 5.005067 4.311288 5.825502 5.825929 2.244508 22 H 5.653435 5.127136 6.680285 6.680571 2.863196 23 H 5.719936 4.650038 6.290290 6.290995 3.089265 16 17 18 19 20 16 H 0.000000 17 C 2.212338 0.000000 18 H 2.692452 1.081410 0.000000 19 O 3.257759 1.392874 2.109948 0.000000 20 O 2.109953 2.259503 3.257587 2.288079 0.000000 21 C 3.161935 2.244561 3.161852 1.420588 1.420460 22 H 3.563388 2.863271 3.563199 2.075053 2.074913 23 H 4.046457 3.089271 4.046409 2.062526 2.062513 21 22 23 21 C 0.000000 22 H 1.104531 0.000000 23 H 1.093570 1.806986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813324 -0.705479 1.466820 2 6 0 0.813870 0.705952 1.466678 3 6 0 1.103358 1.366448 0.286874 4 6 0 2.082799 0.778446 -0.707637 5 6 0 2.082700 -0.779213 -0.707049 6 6 0 1.102295 -1.366332 0.287045 7 1 0 0.369741 -1.244843 2.299917 8 1 0 0.370842 1.245836 2.299743 9 1 0 0.964872 2.445436 0.238199 10 1 0 1.882436 1.171027 -1.713645 11 1 0 1.883263 -1.172510 -1.712953 12 1 0 0.963083 -2.445234 0.238540 13 1 0 3.087585 -1.140220 -0.448067 14 1 0 3.087993 1.139529 -0.449954 15 6 0 -0.755826 0.691712 -0.890036 16 1 0 -0.450471 1.346252 -1.694866 17 6 0 -0.755709 -0.691680 -0.889817 18 1 0 -0.450653 -1.346200 -1.694796 19 8 0 -1.797066 -1.143986 -0.082914 20 8 0 -1.797222 1.144093 -0.083254 21 6 0 -2.587477 0.000122 0.207494 22 1 0 -3.494620 0.000014 -0.422649 23 1 0 -2.855777 0.000194 1.267640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534412 0.9990777 0.9274504 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.536959880362 -1.333161797322 2.771888155376 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.536959880362 -1.333161797322 2.771888155376 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.536959880362 -1.333161797322 2.771888155376 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.536959880362 -1.333161797322 2.771888155376 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537991421174 1.334056248240 2.771619814265 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 1.537991421174 1.334056248240 2.771619814265 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 1.537991421174 1.334056248240 2.771619814265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537991421174 1.334056248240 2.771619814265 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.085044343101 2.582212851311 0.542113363782 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 2.085044343101 2.582212851311 0.542113363782 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 2.085044343101 2.582212851311 0.542113363782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.085044343101 2.582212851311 0.542113363782 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.935919700428 1.471050278967 -1.337240062360 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 3.935919700428 1.471050278967 -1.337240062360 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 3.935919700428 1.471050278967 -1.337240062360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.935919700428 1.471050278967 -1.337240062360 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.935732893062 -1.472498639475 -1.336128903394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.935732893062 -1.472498639475 -1.336128903394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.935732893062 -1.472498639475 -1.336128903394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.935732893062 -1.472498639475 -1.336128903394 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.083036047601 -2.581992930304 0.542436506950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.083036047601 -2.581992930304 0.542436506950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.083036047601 -2.581992930304 0.542436506950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.083036047601 -2.581992930304 0.542436506950 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.698709588562 -2.352412121721 4.346213327504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.698709588562 -2.352412121721 4.346213327504 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.700789736479 2.354289073403 4.345884515157 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.700789736479 2.354289073403 4.345884515157 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.823343539009 4.621204647486 0.450130944264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.823343539009 4.621204647486 0.450130944264 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.557288433824 2.212920818501 -3.238319669852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.557288433824 2.212920818501 -3.238319669852 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.558851651865 -2.215722293637 -3.237011979369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.558851651865 -2.215722293637 -3.237011979369 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.819963684028 -4.620822259151 0.450775340875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.819963684028 -4.620822259151 0.450775340875 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.834690401962 -2.154702823783 -0.846723850047 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 5.834690401962 -2.154702823783 -0.846723850047 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835461006979 2.153398438009 -0.850289763260 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 5.835461006979 2.153398438009 -0.850289763260 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428304128193 1.307146270457 -1.681924219273 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.428304128193 1.307146270457 -1.681924219273 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.428304128193 1.307146270457 -1.681924219273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428304128193 1.307146270457 -1.681924219273 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851266920662 2.544047667488 -3.202832502803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.851266920662 2.544047667488 -3.202832502803 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428082785539 -1.307085743947 -1.681510369250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.428082785539 -1.307085743947 -1.681510369250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.428082785539 -1.307085743947 -1.681510369250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428082785539 -1.307085743947 -1.681510369250 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851610374573 -2.543949238485 -3.202700221974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851610374573 -2.543949238485 -3.202700221974 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.395962242097 -2.161820396405 -0.156684683446 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 -3.395962242097 -2.161820396405 -0.156684683446 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 -3.395962242097 -2.161820396405 -0.156684683446 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.395962242097 -2.161820396405 -0.156684683446 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396257444093 2.162022283974 -0.157327190331 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396257444093 2.162022283974 -0.157327190331 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396257444093 2.162022283974 -0.157327190331 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396257444093 2.162022283974 -0.157327190331 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889622766889 0.000230250229 0.392106903353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889622766889 0.000230250229 0.392106903353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889622766889 0.000230250229 0.392106903353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889622766889 0.000230250229 0.392106903353 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.603874600235 0.000025999350 -0.798690791202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.603874600235 0.000025999350 -0.798690791202 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396636288355 0.000366263053 2.395492504227 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396636288355 0.000366263053 2.395492504227 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 649.1493928450 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) = -500.490586518 A.U. after 15 cycles NFock= 15 Conv=0.54D-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 -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43553 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07613 1.12043 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20300 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64404 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89383 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27824 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41460 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80347 2.88870 2.89675 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01187 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00003 -0.00001 -0.00016 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00032 3 2PX 0.00001 -0.00007 0.00004 0.00009 0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00066 -0.00071 0.00056 0.00021 0.00042 7 3PX -0.00005 0.00008 -0.00004 -0.00015 -0.00041 8 3PY 0.00020 -0.00021 -0.00012 0.00018 0.00110 9 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 10 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 14 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00000 16 2 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 18 2PX -0.00007 0.00000 0.00004 0.00009 -0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 20 2PZ -0.00003 0.00000 -0.00004 0.00014 -0.00014 21 3S -0.00079 0.00057 0.00056 0.00021 -0.00042 22 3PX 0.00009 -0.00004 -0.00004 -0.00015 0.00041 23 3PY 0.00023 -0.00017 0.00012 -0.00018 0.00110 24 3PZ 0.00030 -0.00014 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 27 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 28 4XY -0.00001 0.00002 -0.00001 0.00004 -0.00008 29 4XZ 0.00002 0.00000 -0.00002 0.00003 -0.00002 30 4YZ -0.00001 0.00001 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 32 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 33 2PX -0.00005 -0.00001 -0.00004 0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00103 -0.00016 -0.00054 0.00144 -0.00417 37 3PX 0.00012 0.00008 0.00018 -0.00078 0.00116 38 3PY -0.00041 0.00009 0.00037 -0.00028 0.00133 39 3PZ -0.00030 -0.00011 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY -0.00001 0.00000 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 0.00002 0.00008 -0.00009 45 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 47 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 48 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 51 3S -0.00094 0.00018 0.00003 0.00021 0.00052 52 3PX 0.00045 -0.00013 -0.00022 -0.00031 0.00031 53 3PY 0.00007 -0.00015 -0.00017 0.00004 -0.00019 54 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00052 55 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 56 4YY 0.00003 0.00000 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 63 2PX 0.00002 -0.00001 0.00004 0.00013 0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00030 -0.00091 0.00003 0.00021 -0.00051 67 3PX 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1.99262 77 2S 0.70375 78 2PX 0.60231 79 2PY 0.72572 80 2PZ 0.69714 81 3S 0.58683 82 3PX 0.33958 83 3PY 0.24549 84 3PZ 0.24622 85 4XX -0.01605 86 4YY 0.01165 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00784 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 H 1S 0.53316 96 2S 0.34213 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.53316 102 2S 0.34210 103 13 H 1S 0.52925 104 2S 0.32171 105 14 H 1S 0.52925 106 2S 0.32173 107 15 C 1S 1.99220 108 2S 0.70369 109 2PX 0.60644 110 2PY 0.75458 111 2PZ 0.64390 112 3S 0.48904 113 3PX 0.27373 114 3PY 0.17605 115 3PZ 0.24780 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01212 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70366 126 2PX 0.60645 127 2PY 0.75457 128 2PZ 0.64392 129 3S 0.48910 130 3PX 0.27373 131 3PY 0.17609 132 3PZ 0.24778 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00146 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31108 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90460 144 2PY 0.96622 145 2PZ 1.04403 146 3S 1.01134 147 3PX 0.48632 148 3PY 0.56112 149 3PZ 0.60068 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00757 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01128 162 3PX 0.48632 163 3PY 0.56108 164 3PZ 0.60065 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44898 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863863 0.513846 -0.040453 -0.030125 -0.024793 0.567498 2 C 0.513846 4.863606 0.567618 -0.024799 -0.030109 -0.040452 3 C -0.040453 0.567618 4.996653 0.371269 -0.035100 -0.023077 4 C -0.030125 -0.024799 0.371269 5.075059 0.329149 -0.035082 5 C -0.024793 -0.030109 -0.035100 0.329149 5.075104 0.371208 6 C 0.567498 -0.040452 -0.023077 -0.035082 0.371208 4.996849 7 H 0.366957 -0.050066 0.005862 -0.000116 0.005621 -0.049074 8 H -0.050074 0.366951 -0.049078 0.005622 -0.000116 0.005863 9 H 0.007058 -0.038390 0.361728 -0.053195 0.005215 0.000197 10 H 0.000900 0.003486 -0.037717 0.356903 -0.028742 0.001625 11 H 0.003493 0.000898 0.001633 -0.028747 0.356920 -0.037700 12 H -0.038391 0.007059 0.000197 0.005215 -0.053186 0.361728 13 H -0.005814 0.001831 0.002200 -0.035154 0.368640 -0.034289 14 H 0.001824 -0.005798 -0.034289 0.368642 -0.035154 0.002210 15 C -0.027161 -0.014243 0.108641 -0.016299 -0.008682 -0.005105 16 H 0.001156 -0.000244 -0.025367 -0.002071 0.000179 0.001567 17 C -0.014316 -0.027119 -0.005093 -0.008672 -0.016364 0.108728 18 H -0.000239 0.001154 0.001567 0.000176 -0.002061 -0.025407 19 O 0.001626 0.002490 -0.000062 0.000171 0.000369 -0.020474 20 O 0.002500 0.001623 -0.020419 0.000365 0.000172 -0.000064 21 C 0.002096 0.002091 0.001060 0.000003 0.000003 0.001064 22 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000105 23 H -0.000027 -0.000026 0.000223 -0.000003 -0.000003 0.000223 7 8 9 10 11 12 1 C 0.366957 -0.050074 0.007058 0.000900 0.003493 -0.038391 2 C -0.050066 0.366951 -0.038390 0.003486 0.000898 0.007059 3 C 0.005862 -0.049078 0.361728 -0.037717 0.001633 0.000197 4 C -0.000116 0.005622 -0.053195 0.356903 -0.028747 0.005215 5 C 0.005621 -0.000116 0.005215 -0.028742 0.356920 -0.053186 6 C -0.049074 0.005863 0.000197 0.001625 -0.037700 0.361728 7 H 0.612023 -0.007056 -0.000146 0.000016 -0.000185 -0.007910 8 H -0.007056 0.612045 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610161 -0.001208 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001208 0.625273 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625219 -0.001215 12 H -0.007910 -0.000146 -0.000003 -0.000165 -0.001215 0.610148 13 H -0.000064 -0.000002 -0.000109 0.004714 -0.043443 -0.000540 14 H -0.000002 -0.000064 -0.000544 -0.043457 0.004708 -0.000109 15 C 0.000247 0.000048 -0.008914 -0.005297 0.000463 0.000946 16 H 0.000012 -0.000105 0.000009 0.007918 -0.000510 -0.000045 17 C 0.000045 0.000248 0.000943 0.000464 -0.005280 -0.008938 18 H -0.000105 0.000012 -0.000045 -0.000512 0.007906 0.000004 19 O 0.000457 -0.000013 -0.000014 -0.000004 0.000142 0.000696 20 O -0.000013 0.000453 0.000693 0.000142 -0.000004 -0.000014 21 C 0.000109 0.000109 -0.000073 -0.000011 -0.000011 -0.000074 22 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 23 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 13 14 15 16 17 18 1 C -0.005814 0.001824 -0.027161 0.001156 -0.014316 -0.000239 2 C 0.001831 -0.005798 -0.014243 -0.000244 -0.027119 0.001154 3 C 0.002200 -0.034289 0.108641 -0.025367 -0.005093 0.001567 4 C -0.035154 0.368642 -0.016299 -0.002071 -0.008672 0.000176 5 C 0.368640 -0.035154 -0.008682 0.000179 -0.016364 -0.002061 6 C -0.034289 0.002210 -0.005105 0.001567 0.108728 -0.025407 7 H -0.000064 -0.000002 0.000247 0.000012 0.000045 -0.000105 8 H -0.000002 -0.000064 0.000048 -0.000105 0.000248 0.000012 9 H -0.000109 -0.000544 -0.008914 0.000009 0.000943 -0.000045 10 H 0.004714 -0.043457 -0.005297 0.007918 0.000464 -0.000512 11 H -0.043443 0.004708 0.000463 -0.000510 -0.005280 0.007906 12 H -0.000540 -0.000109 0.000946 -0.000045 -0.008938 0.000004 13 H 0.601464 -0.010679 0.000388 0.000014 0.002108 -0.000275 14 H -0.010679 0.601482 0.002105 -0.000275 0.000389 0.000014 15 C 0.000388 0.002105 4.925768 0.363409 0.511378 -0.045552 16 H 0.000014 -0.000275 0.363409 0.566925 -0.045553 -0.000242 17 C 0.002108 0.000389 0.511378 -0.045553 4.925901 0.363414 18 H -0.000275 0.000014 -0.045552 -0.000242 0.363414 0.566982 19 O -0.000024 -0.000001 -0.040896 0.002095 0.232623 -0.034866 20 O -0.000001 -0.000024 0.232674 -0.034864 -0.040899 0.002095 21 C 0.000000 0.000000 -0.062513 0.005512 -0.062512 0.005510 22 H 0.000000 0.000000 0.005053 0.000721 0.005052 0.000722 23 H 0.000000 0.000000 0.005086 -0.000316 0.005086 -0.000316 19 20 21 22 23 1 C 0.001626 0.002500 0.002096 0.000173 -0.000027 2 C 0.002490 0.001623 0.002091 0.000173 -0.000026 3 C -0.000062 -0.020419 0.001060 -0.000104 0.000223 4 C 0.000171 0.000365 0.000003 0.000003 -0.000003 5 C 0.000369 0.000172 0.000003 0.000003 -0.000003 6 C -0.020474 -0.000064 0.001064 -0.000105 0.000223 7 H 0.000457 -0.000013 0.000109 0.000002 0.000088 8 H -0.000013 0.000453 0.000109 0.000002 0.000088 9 H -0.000014 0.000693 -0.000073 0.000000 0.000003 10 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 11 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 12 H 0.000696 -0.000014 -0.000074 0.000000 0.000003 13 H -0.000024 -0.000001 0.000000 0.000000 0.000000 14 H -0.000001 -0.000024 0.000000 0.000000 0.000000 15 C -0.040896 0.232674 -0.062513 0.005053 0.005086 16 H 0.002095 -0.034864 0.005512 0.000721 -0.000316 17 C 0.232623 -0.040899 -0.062512 0.005052 0.005086 18 H -0.034866 0.002095 0.005510 0.000722 -0.000316 19 O 8.198971 -0.046020 0.265655 -0.050461 -0.034082 20 O -0.046020 8.198783 0.265686 -0.050479 -0.034078 21 C 0.265655 0.265686 4.653400 0.344921 0.370048 22 H -0.050461 -0.050479 0.344921 0.685956 -0.067646 23 H -0.034082 -0.034078 0.370048 -0.067646 0.603070 Mulliken charges: 1 1 C -0.101597 2 C -0.101581 3 C -0.147891 4 C -0.278315 5 C -0.278273 6 C -0.147931 7 H 0.123300 8 H 0.123297 9 H 0.124711 10 H 0.127342 11 H 0.127348 12 H 0.124739 13 H 0.149034 14 H 0.149020 15 C 0.078455 16 H 0.160074 17 C 0.078370 18 H 0.160063 19 O -0.478376 20 O -0.478307 21 C 0.207925 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021703 2 C 0.021717 3 C -0.023180 4 C -0.001953 5 C -0.001891 6 C -0.023192 15 C 0.238529 17 C 0.238433 19 O -0.478376 20 O -0.478307 21 C 0.486518 Electronic spatial extent (au): = 1485.1415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0003 Z= -1.0841 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3031 ZZ= -62.1439 XY= 0.0003 XZ= -2.8242 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4442 YY= -2.3017 ZZ= 1.8575 XY= 0.0003 XZ= -2.8242 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7701 YYY= 0.0022 ZZZ= -0.9039 XYY= 4.0793 XXY= 0.0024 XXZ= 0.4499 XZZ= -11.0204 YZZ= 0.0030 YYZ= -2.8062 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8706 YYYY= -453.5166 ZZZZ= -374.8170 XXXY= -0.0070 XXXZ= -18.8567 YYYX= 0.0092 YYYZ= 0.0028 ZZZX= -10.3967 ZZZY= 0.0057 XXYY= -281.2170 XXZZ= -255.2222 YYZZ= -134.4996 XXYZ= -0.0011 YYXZ= -1.1867 ZZXY= 0.0011 N-N= 6.491493928450D+02 E-N=-2.463406610789D+03 KE= 4.958693086400D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168163 29.026294 2 O -19.168127 29.026325 3 O -10.286020 15.888300 4 O -10.237377 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881679 7 O -10.185615 15.887769 8 O -10.184998 15.891298 9 O -10.184983 15.885117 10 O -10.169177 15.876568 11 O -10.168687 15.886135 12 O -1.102109 2.290463 13 O -1.006401 2.783784 14 O -0.830585 1.393777 15 O -0.761099 1.732924 16 O -0.735994 1.473514 17 O -0.729959 1.511908 18 O -0.641462 1.871414 19 O -0.607848 1.696167 20 O -0.606734 1.505709 21 O -0.585296 1.405906 22 O -0.528808 1.344191 23 O -0.500668 1.235644 24 O -0.494693 0.988547 25 O -0.470843 1.372466 26 O -0.453094 1.129766 27 O -0.451442 1.558027 28 O -0.439884 1.455780 29 O -0.408474 1.373781 30 O -0.397518 1.222883 31 O -0.388484 1.335150 32 O -0.379530 1.738133 33 O -0.362682 1.577232 34 O -0.351207 2.030352 35 O -0.345828 1.372138 36 O -0.328496 2.080058 37 O -0.322521 1.474821 38 O -0.317248 1.376126 39 O -0.274647 1.485741 40 O -0.196484 1.364488 41 O -0.190519 1.731224 42 V -0.004619 1.485936 43 V 0.015433 1.609493 44 V 0.081001 0.915250 45 V 0.109309 1.687726 46 V 0.112675 1.183792 47 V 0.119651 0.934083 48 V 0.130578 1.027802 49 V 0.133834 1.168508 50 V 0.145665 1.769736 51 V 0.154505 1.476292 52 V 0.169647 1.340502 53 V 0.171650 1.166043 54 V 0.175191 1.480719 55 V 0.180017 1.673825 56 V 0.197235 1.280017 57 V 0.202999 1.210214 58 V 0.212512 2.247442 59 V 0.242897 1.377408 60 V 0.243186 1.426318 61 V 0.247894 1.298386 62 V 0.305768 1.659873 63 V 0.317431 1.461579 64 V 0.328668 1.784463 65 V 0.375848 2.420482 66 V 0.435525 1.974856 67 V 0.470779 1.836055 68 V 0.482680 1.849497 69 V 0.487318 1.723745 70 V 0.505738 1.943638 71 V 0.530408 2.088992 72 V 0.534098 2.108871 73 V 0.546821 2.682740 74 V 0.570172 2.010576 75 V 0.573646 2.105093 76 V 0.582499 1.894344 77 V 0.582923 2.331802 78 V 0.605967 2.037521 79 V 0.626451 1.941510 80 V 0.646688 2.544767 81 V 0.651717 2.585736 82 V 0.680286 2.396479 83 V 0.691771 2.207436 84 V 0.725477 2.419979 85 V 0.738154 2.502945 86 V 0.747101 2.102196 87 V 0.763062 2.595449 88 V 0.804861 2.689961 89 V 0.813026 2.493362 90 V 0.824740 2.636253 91 V 0.835676 2.550325 92 V 0.847816 2.543951 93 V 0.849116 2.717384 94 V 0.859116 2.467517 95 V 0.866606 2.758930 96 V 0.882301 2.477151 97 V 0.888055 2.763389 98 V 0.891083 2.716571 99 V 0.897253 2.421037 100 V 0.904018 2.640404 101 V 0.919499 2.645904 102 V 0.950553 2.581715 103 V 0.962274 2.723182 104 V 0.973372 2.502617 105 V 0.985602 2.701899 106 V 1.011356 2.626814 107 V 1.053442 2.444060 108 V 1.076127 2.863388 109 V 1.120431 2.670330 110 V 1.129677 2.448761 111 V 1.140323 2.491359 112 V 1.148115 2.912290 113 V 1.199609 2.731048 114 V 1.202998 2.410605 115 V 1.251523 2.443026 116 V 1.289981 2.614934 117 V 1.314327 3.088026 118 V 1.329334 2.513794 119 V 1.399917 2.550923 120 V 1.415039 2.593800 121 V 1.441404 2.613830 122 V 1.462977 2.614757 123 V 1.486730 2.665704 124 V 1.533141 2.751288 125 V 1.563883 2.815544 126 V 1.584148 2.784682 127 V 1.629005 2.826463 128 V 1.644035 2.794685 129 V 1.679846 2.875074 130 V 1.732427 2.883896 131 V 1.746850 2.873362 132 V 1.759800 3.108726 133 V 1.792163 3.008134 134 V 1.857996 3.081156 135 V 1.870889 3.167657 136 V 1.893828 3.375175 137 V 1.898636 3.266005 138 V 1.944177 3.272833 139 V 1.961289 3.454047 140 V 1.963134 3.439989 141 V 1.988863 3.731268 142 V 2.013165 3.677543 143 V 2.015464 3.676356 144 V 2.023245 3.500498 145 V 2.059261 3.569062 146 V 2.077817 3.498403 147 V 2.098829 3.469750 148 V 2.113563 3.535453 149 V 2.181218 3.674443 150 V 2.183719 3.631544 151 V 2.237848 3.551367 152 V 2.261896 3.625860 153 V 2.278238 3.580969 154 V 2.279633 3.533988 155 V 2.316291 3.724510 156 V 2.318618 3.591515 157 V 2.372403 3.754128 158 V 2.414597 3.847207 159 V 2.448602 3.809395 160 V 2.459895 3.794920 161 V 2.464064 3.874399 162 V 2.482330 3.840163 163 V 2.510896 4.035273 164 V 2.550406 3.953438 165 V 2.590767 4.382800 166 V 2.633657 4.414829 167 V 2.648754 4.252943 168 V 2.674130 4.230552 169 V 2.691907 4.389542 170 V 2.701515 4.314816 171 V 2.754768 4.306854 172 V 2.767584 4.287575 173 V 2.803470 4.638547 174 V 2.888695 4.501878 175 V 2.896746 4.660094 176 V 2.943397 4.756906 177 V 3.132762 4.935492 178 V 3.137588 4.878456 179 V 4.011873 10.923863 180 V 4.124326 10.773893 181 V 4.127740 10.127522 182 V 4.223121 10.317894 183 V 4.288364 10.231838 184 V 4.360772 10.435667 185 V 4.379923 10.329833 186 V 4.448627 10.394593 187 V 4.509005 10.502710 188 V 4.603268 10.567511 189 V 4.870962 11.529697 Total kinetic energy from orbitals= 4.958693086400D+02 1|1| IMPERIAL COLLEGE-CHWS-286|SP|RB3LYP|6-31G(d)|C9H12O2|MAS314|10-De c-2016|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,0.813324,-0.705479,1.466 82|C,0,0.81387,0.705952,1.466678|C,0,1.103358,1.366448,0.286874|C,0,2. 082799,0.778446,-0.707637|C,0,2.0827,-0.779213,-0.707049|C,0,1.102295, -1.366332,0.287045|H,0,0.369741,-1.244843,2.299917|H,0,0.370842,1.2458 36,2.299743|H,0,0.964872,2.445436,0.238199|H,0,1.882436,1.171027,-1.71 3645|H,0,1.883263,-1.17251,-1.712953|H,0,0.963083,-2.445234,0.23854|H, 0,3.087585,-1.14022,-0.448067|H,0,3.087993,1.139529,-0.449954|C,0,-0.7 55826,0.691712,-0.890036|H,0,-0.450471,1.346252,-1.694866|C,0,-0.75570 9,-0.69168,-0.889817|H,0,-0.450653,-1.3462,-1.694796|O,0,-1.797066,-1. 143986,-0.082914|O,0,-1.797222,1.144093,-0.083254|C,0,-2.587477,0.0001 22,0.207494|H,0,-3.49462,0.000014,-0.422649|H,0,-2.855777,0.000194,1.2 6764||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.429e-0 09|Dipole=0.050246,0.0001238,-0.4264986|Quadrupole=0.3302622,-1.711244 8,1.3809826,0.0002438,-2.099709,0.0008235|PG=C01 [X(C9H12O2)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 10 17:04:21 2016.