Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043280/Gau-11292.inp" -scrdir="/home/scan-user-1/run/10043280/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11293. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1144691.cx1/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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 -1.89775 -1.25755 -0.53877 C -2.23255 -0.12394 -1.17647 C -1.93868 1.18477 -0.5824 C -1.58806 1.28837 0.70994 H -2.0844 -2.22744 -0.99315 H -2.71008 -0.15691 -2.15244 H -2.02897 2.07103 -1.20534 H -1.40295 2.26058 1.15998 C -1.53193 0.05913 1.58819 H -2.51843 -0.07387 2.06288 H -0.81937 0.19792 2.40859 C -1.1715 -1.20404 0.78607 H -1.38097 -2.09885 1.38231 H -0.08666 -1.2188 0.58826 C 2.56826 -0.44037 0.6962 O 2.34478 0.98044 0.45316 H 3.64702 -0.63566 0.64516 H 2.06489 -0.71532 1.632 O 1.91939 -1.1484 -0.40167 C 1.6007 1.06429 -0.73324 H 1.37734 2.07184 -1.00959 C 1.35503 -0.16339 -1.22599 H 0.84805 -0.5744 -2.07184 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897747 -1.257548 -0.538765 2 6 0 -2.232548 -0.123943 -1.176466 3 6 0 -1.938675 1.184773 -0.582402 4 6 0 -1.588059 1.288366 0.709941 5 1 0 -2.084397 -2.227442 -0.993153 6 1 0 -2.710077 -0.156905 -2.152442 7 1 0 -2.028967 2.071030 -1.205335 8 1 0 -1.402953 2.260580 1.159982 9 6 0 -1.531925 0.059130 1.588189 10 1 0 -2.518434 -0.073869 2.062878 11 1 0 -0.819366 0.197916 2.408590 12 6 0 -1.171498 -1.204038 0.786071 13 1 0 -1.380965 -2.098848 1.382311 14 1 0 -0.086661 -1.218803 0.588261 15 6 0 2.568261 -0.440373 0.696201 16 8 0 2.344777 0.980435 0.453161 17 1 0 3.647024 -0.635656 0.645159 18 1 0 2.064892 -0.715319 1.631997 19 8 0 1.919388 -1.148401 -0.401666 20 6 0 1.600696 1.064286 -0.733243 21 1 0 1.377343 2.071838 -1.009593 22 6 0 1.355026 -0.163385 -1.225989 23 1 0 0.848050 -0.574397 -2.071836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343062 0.000000 3 C 2.443054 1.466973 0.000000 4 C 2.852517 2.443054 1.343061 0.000000 5 H 1.087199 2.116663 3.439936 3.937993 0.000000 6 H 2.115478 1.087037 2.204583 3.397200 2.454088 7 H 3.397200 2.204583 1.087037 2.115477 4.304063 8 H 3.937993 3.439937 2.116663 1.087199 5.024211 9 C 2.528122 2.857920 2.478706 1.511784 3.492415 10 H 2.924875 3.252320 2.986270 2.133476 3.763720 11 H 3.459506 3.866950 3.342570 2.159949 4.365148 12 C 1.511784 2.478706 2.857918 2.528121 2.246415 13 H 2.159950 3.342571 3.866950 3.459507 2.480762 14 H 2.133476 2.986270 3.252320 2.924876 2.740287 15 C 4.705119 5.162826 4.958669 4.501525 5.262581 16 O 4.898111 4.982694 4.411588 3.953221 5.656844 17 H 5.703763 6.176531 6.001742 5.577827 6.169849 18 H 4.550684 5.167706 4.954035 4.267200 5.137560 19 O 3.821155 4.346079 4.512318 4.413127 4.188613 20 C 4.203313 4.037585 3.544632 3.507300 4.948024 21 H 4.693901 4.228547 3.459097 3.516281 5.519757 22 C 3.500000 3.588133 3.616656 3.810138 4.017981 23 H 3.218137 3.239549 3.616480 4.140386 3.534878 6 7 8 9 10 6 H 0.000000 7 H 2.514879 0.000000 8 H 4.304063 2.454088 0.000000 9 C 3.927726 3.478300 2.246414 0.000000 10 H 4.220491 3.939719 2.740287 1.102823 0.000000 11 H 4.950121 4.246427 2.480762 1.095472 1.755054 12 C 3.478300 3.927725 3.492414 1.539121 2.172960 13 H 4.246429 4.950121 4.365149 2.173026 2.420237 14 H 3.939720 4.220491 3.763721 2.172960 3.065761 15 C 6.004663 5.572925 4.825016 4.225715 5.279829 16 O 5.799505 4.803087 4.022915 4.143176 5.230064 17 H 6.961933 6.554949 5.844270 5.309759 6.351252 18 H 6.118344 5.707353 4.593988 3.679509 4.648010 19 O 5.047794 5.157531 5.009775 4.162837 5.188724 20 C 4.699808 3.796164 3.746642 4.026500 5.106948 21 H 4.793788 3.411930 3.531675 4.388998 5.405665 22 C 4.169343 4.055175 4.378917 4.037771 5.082160 23 H 3.583443 4.003290 4.852706 4.411510 5.355334 11 12 13 14 15 11 H 0.000000 12 C 2.173026 0.000000 13 H 2.577551 1.095474 0.000000 14 H 2.420237 1.102823 1.755055 0.000000 15 C 3.849118 3.817991 4.337934 2.768793 0.000000 16 O 3.801031 4.152944 4.922038 3.281279 1.458667 17 H 4.873722 4.853975 5.288194 3.779378 1.097484 18 H 3.123466 3.380630 3.721616 2.443780 1.097584 19 O 4.148600 3.311705 3.870175 2.238112 1.458647 20 C 4.059361 3.890844 4.834386 3.131460 2.289867 21 H 4.474493 4.522429 5.542931 3.940148 3.261782 22 C 4.250727 3.393327 4.246751 2.546345 2.289864 23 H 4.842619 3.555651 4.384471 2.892241 3.261766 16 17 18 19 20 16 O 0.000000 17 H 2.084337 0.000000 18 H 2.084124 1.866370 0.000000 19 O 2.333158 2.084101 2.084350 0.000000 20 C 1.402940 2.996206 2.996136 2.259976 0.000000 21 H 2.065608 3.901305 3.901149 3.321645 1.068371 22 C 2.259973 2.996246 2.996102 1.402950 1.345484 23 H 3.321642 3.901291 3.901146 2.065602 2.245794 21 22 23 21 H 0.000000 22 C 2.245784 0.000000 23 H 2.900185 1.068369 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 -1.897747 -1.257548 -0.538765 2 6 0 -2.232548 -0.123943 -1.176466 3 6 0 -1.938675 1.184773 -0.582402 4 6 0 -1.588059 1.288366 0.709941 5 1 0 -2.084397 -2.227442 -0.993153 6 1 0 -2.710077 -0.156905 -2.152442 7 1 0 -2.028967 2.071030 -1.205335 8 1 0 -1.402953 2.260580 1.159982 9 6 0 -1.531925 0.059130 1.588189 10 1 0 -2.518434 -0.073869 2.062878 11 1 0 -0.819366 0.197916 2.408590 12 6 0 -1.171498 -1.204038 0.786071 13 1 0 -1.380965 -2.098848 1.382311 14 1 0 -0.086661 -1.218803 0.588261 15 6 0 2.568261 -0.440373 0.696201 16 8 0 2.344777 0.980435 0.453161 17 1 0 3.647024 -0.635656 0.645159 18 1 0 2.064892 -0.715319 1.631997 19 8 0 1.919388 -1.148401 -0.401666 20 6 0 1.600696 1.064286 -0.733243 21 1 0 1.377343 2.071838 -1.009593 22 6 0 1.355026 -0.163385 -1.225989 23 1 0 0.848050 -0.574397 -2.071836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7702172 0.7412580 0.7203888 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.586221977506 -2.376421444404 -1.018118323030 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 -3.586221977506 -2.376421444404 -1.018118323030 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 -3.586221977506 -2.376421444404 -1.018118323030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.586221977506 -2.376421444404 -1.018118323030 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.218904182627 -0.234218453338 -2.223198567697 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 -4.218904182627 -0.234218453338 -2.223198567697 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 -4.218904182627 -0.234218453338 -2.223198567697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.218904182627 -0.234218453338 -2.223198567697 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.663564701825 2.238896373971 -1.100580302290 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.663564701825 2.238896373971 -1.100580302290 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.663564701825 2.238896373971 -1.100580302290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.663564701825 2.238896373971 -1.100580302290 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.000996484575 2.434658775143 1.341594037462 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 -3.000996484575 2.434658775143 1.341594037462 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 -3.000996484575 2.434658775143 1.341594037462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.000996484575 2.434658775143 1.341594037462 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.938939354987 -4.209255483339 -1.876787201099 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 -3.938939354987 -4.209255483339 -1.876787201099 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -3.938939354987 -4.209255483339 -1.876787201099 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -5.121303212960 -0.296507608701 -4.067525919966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -5.121303212960 -0.296507608701 -4.067525919966 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -5.121303212960 -0.296507608701 -4.067525919966 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -3.834191858588 3.913679386837 -2.277753071427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -3.834191858588 3.913679386837 -2.277753071427 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -3.834191858588 3.913679386837 -2.277753071427 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -2.651196844256 4.271876978697 2.192048276032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -2.651196844256 4.271876978697 2.192048276032 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -2.651196844256 4.271876978697 2.192048276032 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -2.894918591212 0.111739382761 3.001242234216 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 30 SP 3 bf 82 - 85 -2.894918591212 0.111739382761 3.001242234216 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 31 SP 1 bf 86 - 89 -2.894918591212 0.111739382761 3.001242234216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -2.894918591212 0.111739382761 3.001242234216 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -4.759150428123 -0.139592308499 3.898274442509 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -4.759150428123 -0.139592308499 3.898274442509 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -4.759150428123 -0.139592308499 3.898274442509 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -1.548377228437 0.374006917677 4.551575443362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -1.548377228437 0.374006917677 4.551575443362 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -1.548377228437 0.374006917677 4.551575443362 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -2.213810263512 -2.275302195123 1.485458887958 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 40 SP 3 bf 107 - 110 -2.213810263512 -2.275302195123 1.485458887958 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 41 SP 1 bf 111 - 114 -2.213810263512 -2.275302195123 1.485458887958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -2.213810263512 -2.275302195123 1.485458887958 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -2.609645522571 -3.966248037218 2.612189197430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -2.609645522571 -3.966248037218 2.612189197430 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -2.609645522571 -3.966248037218 2.612189197430 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.163765434612 -2.303203995633 1.111652161612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.163765434612 -2.303203995633 1.111652161612 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.163765434612 -2.303203995633 1.111652161612 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 4.853310045370 -0.832184467715 1.315629200396 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 50 SP 3 bf 132 - 135 4.853310045370 -0.832184467715 1.315629200396 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 51 SP 1 bf 136 - 139 4.853310045370 -0.832184467715 1.315629200396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 4.853310045370 -0.832184467715 1.315629200396 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 4.430986482637 1.852753538495 0.856350161059 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 O16 Shell 54 SP 3 bf 147 - 150 4.430986482637 1.852753538495 0.856350161059 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 O16 Shell 55 SP 1 bf 151 - 154 4.430986482637 1.852753538495 0.856350161059 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 4.430986482637 1.852753538495 0.856350161059 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 161 - 161 6.891876678711 -1.201215850314 1.219173799121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 162 - 162 6.891876678711 -1.201215850314 1.219173799121 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 59 P 1 bf 163 - 165 6.891876678711 -1.201215850314 1.219173799121 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 60 S 3 bf 166 - 166 3.902080493066 -1.351757111758 3.084027356646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 61 S 1 bf 167 - 167 3.902080493066 -1.351757111758 3.084027356646 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 62 P 1 bf 168 - 170 3.902080493066 -1.351757111758 3.084027356646 0.1100000000D+01 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.627117784158 -2.170163485623 -0.759038759937 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 64 SP 3 bf 172 - 175 3.627117784158 -2.170163485623 -0.759038759937 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 65 SP 1 bf 176 - 179 3.627117784158 -2.170163485623 -0.759038759937 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.627117784158 -2.170163485623 -0.759038759937 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 3.024877171502 2.011208960457 -1.385628481901 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 68 SP 3 bf 187 - 190 3.024877171502 2.011208960457 -1.385628481901 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 69 SP 1 bf 191 - 194 3.024877171502 2.011208960457 -1.385628481901 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 3.024877171502 2.011208960457 -1.385628481901 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 2.602801165118 3.915206303895 -1.907854298724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 2.602801165118 3.915206303895 -1.907854298724 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 2.602801165118 3.915206303895 -1.907854298724 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 2.560628159047 -0.308753012152 -2.316783474976 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 75 SP 3 bf 207 - 210 2.560628159047 -0.308753012152 -2.316783474976 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 76 SP 1 bf 211 - 214 2.560628159047 -0.308753012152 -2.316783474976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 2.560628159047 -0.308753012152 -2.316783474976 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 1.602582365314 -1.085453132212 -3.915202655299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 1.602582365314 -1.085453132212 -3.915202655299 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 1.602582365314 -1.085453132212 -3.915202655299 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 608.3155622966 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= 225 RedAO= T EigKep= 1.34D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.541354308 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17549 -19.17239 -10.29638 -10.23292 -10.23084 Alpha occ. eigenvalues -- -10.18208 -10.18077 -10.18009 -10.17785 -10.17720 Alpha occ. eigenvalues -- -10.17706 -1.09079 -1.00154 -0.82855 -0.76252 Alpha occ. eigenvalues -- -0.73328 -0.73199 -0.64420 -0.60995 -0.60922 Alpha occ. eigenvalues -- -0.58067 -0.53062 -0.50484 -0.49817 -0.47794 Alpha occ. eigenvalues -- -0.44289 -0.43494 -0.43343 -0.41261 -0.40756 Alpha occ. eigenvalues -- -0.38704 -0.38284 -0.36808 -0.35176 -0.34912 Alpha occ. eigenvalues -- -0.33476 -0.32544 -0.30984 -0.29833 -0.20457 Alpha occ. eigenvalues -- -0.18888 Alpha virt. eigenvalues -- -0.01710 0.04065 0.07814 0.09275 0.10362 Alpha virt. eigenvalues -- 0.11375 0.12411 0.13957 0.14498 0.15109 Alpha virt. eigenvalues -- 0.15621 0.16672 0.16822 0.17472 0.18245 Alpha virt. eigenvalues -- 0.19759 0.20355 0.23611 0.24662 0.26194 Alpha virt. eigenvalues -- 0.27156 0.32657 0.34103 0.38525 0.40721 Alpha virt. eigenvalues -- 0.43556 0.48110 0.48570 0.49103 0.51264 Alpha virt. eigenvalues -- 0.52034 0.54892 0.55095 0.56182 0.57397 Alpha virt. eigenvalues -- 0.58833 0.59390 0.60621 0.63438 0.63732 Alpha virt. eigenvalues -- 0.64772 0.67785 0.69824 0.70246 0.72454 Alpha virt. eigenvalues -- 0.74330 0.75631 0.77276 0.80091 0.80300 Alpha virt. eigenvalues -- 0.82119 0.82301 0.83497 0.83810 0.84025 Alpha virt. eigenvalues -- 0.84635 0.85985 0.88667 0.89644 0.91002 Alpha virt. eigenvalues -- 0.92377 0.94540 0.94695 0.95462 1.01214 Alpha virt. eigenvalues -- 1.02194 1.03481 1.04320 1.06903 1.07818 Alpha virt. eigenvalues -- 1.11117 1.14713 1.17231 1.20101 1.22971 Alpha virt. eigenvalues -- 1.31175 1.31917 1.33920 1.34915 1.35473 Alpha virt. eigenvalues -- 1.37947 1.39460 1.41150 1.42702 1.44199 Alpha virt. eigenvalues -- 1.48455 1.52202 1.54617 1.55505 1.66119 Alpha virt. eigenvalues -- 1.69466 1.70536 1.73833 1.78043 1.79228 Alpha virt. eigenvalues -- 1.81311 1.83516 1.87042 1.87611 1.88186 Alpha virt. eigenvalues -- 1.88449 1.88980 1.89875 1.90922 1.91611 Alpha virt. eigenvalues -- 1.93295 1.94137 1.96293 1.99145 2.00412 Alpha virt. eigenvalues -- 2.02713 2.03717 2.05911 2.07072 2.10953 Alpha virt. eigenvalues -- 2.12708 2.14103 2.18088 2.19036 2.26020 Alpha virt. eigenvalues -- 2.26097 2.33178 2.33655 2.35739 2.38178 Alpha virt. eigenvalues -- 2.39098 2.39650 2.41583 2.42868 2.43667 Alpha virt. eigenvalues -- 2.44940 2.45744 2.46617 2.47186 2.49069 Alpha virt. eigenvalues -- 2.49913 2.52773 2.55089 2.55530 2.57772 Alpha virt. eigenvalues -- 2.59721 2.61366 2.64376 2.67111 2.68098 Alpha virt. eigenvalues -- 2.70508 2.70642 2.73140 2.74450 2.79351 Alpha virt. eigenvalues -- 2.82233 2.83356 2.83634 2.89131 2.90313 Alpha virt. eigenvalues -- 2.92679 2.99859 3.01929 3.04042 3.15764 Alpha virt. eigenvalues -- 3.25402 3.26050 3.27126 3.27411 3.28301 Alpha virt. eigenvalues -- 3.29172 3.33838 3.37629 3.43757 3.50980 Alpha virt. eigenvalues -- 3.53759 3.76060 3.77200 3.96780 4.04349 Alpha virt. eigenvalues -- 4.17874 4.26132 4.29297 4.36473 4.44177 Alpha virt. eigenvalues -- 4.53221 4.57589 4.67251 4.77624 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17549 -19.17239 -10.29638 -10.23292 -10.23084 1 1 C 1S -0.00002 0.00000 0.00002 0.00001 -0.00002 2 2S -0.00006 0.00001 0.00004 0.00003 0.00007 3 2PX -0.00003 0.00001 0.00002 -0.00001 -0.00006 4 2PY 0.00000 0.00000 0.00000 0.00002 -0.00003 5 2PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 6 3S 0.00045 -0.00010 -0.00035 -0.00019 -0.00094 7 3PX 0.00005 0.00002 0.00006 0.00005 -0.00007 8 3PY 0.00008 -0.00010 -0.00020 -0.00023 -0.00048 9 3PZ 0.00009 0.00004 -0.00004 0.00000 -0.00029 10 4XX -0.00005 0.00001 0.00003 0.00001 -0.00003 11 4YY -0.00005 0.00000 0.00002 0.00001 -0.00004 12 4ZZ -0.00002 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 14 4XZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00001 -0.00004 16 2 C 1S 0.00001 0.00000 -0.00001 0.00001 -0.00006 17 2S 0.00003 -0.00001 -0.00004 0.00003 -0.00008 18 2PX 0.00000 0.00000 0.00000 0.00001 -0.00006 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 20 2PZ 0.00001 0.00000 -0.00001 0.00001 -0.00003 21 3S -0.00026 0.00016 0.00034 -0.00006 0.00080 22 3PX -0.00009 0.00005 0.00009 -0.00010 0.00030 23 3PY 0.00001 -0.00006 -0.00007 -0.00020 0.00001 24 3PZ -0.00017 0.00007 0.00025 0.00000 0.00049 25 4XX 0.00001 0.00000 -0.00002 0.00001 -0.00007 26 4YY 0.00001 0.00000 -0.00001 0.00001 -0.00002 27 4ZZ 0.00001 0.00000 -0.00001 0.00001 -0.00007 28 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 29 4XZ -0.00001 0.00000 0.00001 -0.00001 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 -0.00008 -0.00004 32 2S 0.00000 0.00002 0.00000 -0.00008 -0.00001 33 2PX 0.00000 0.00000 0.00000 -0.00009 -0.00003 34 2PY -0.00001 0.00000 0.00001 0.00001 0.00004 35 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.00002 36 3S 0.00018 -0.00027 -0.00018 0.00023 -0.00007 37 3PX -0.00001 -0.00007 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0.00958 31 3 C 1S 1.99190 32 2S 0.71006 33 2PX 0.58902 34 2PY 0.72211 35 2PZ 0.75663 36 3S 0.49887 37 3PX 0.41158 38 3PY 0.20847 39 3PZ 0.18840 40 4XX -0.02227 41 4YY -0.00150 42 4ZZ -0.00220 43 4XY 0.00364 44 4XZ 0.00539 45 4YZ 0.01323 46 4 C 1S 1.99195 47 2S 0.71070 48 2PX 0.57102 49 2PY 0.71757 50 2PZ 0.75386 51 3S 0.52810 52 3PX 0.40270 53 3PY 0.20095 54 3PZ 0.20211 55 4XX -0.02306 56 4YY -0.00113 57 4ZZ -0.00118 58 4XY 0.00238 59 4XZ 0.00669 60 4YZ 0.01205 61 5 H 1S 0.53725 62 2S 0.36797 63 3PX 0.00284 64 3PY 0.00686 65 3PZ 0.00324 66 6 H 1S 0.53856 67 2S 0.37286 68 3PX 0.00388 69 3PY 0.00199 70 3PZ 0.00703 71 7 H 1S 0.53891 72 2S 0.37501 73 3PX 0.00283 74 3PY 0.00604 75 3PZ 0.00405 76 8 H 1S 0.53741 77 2S 0.36830 78 3PX 0.00301 79 3PY 0.00684 80 3PZ 0.00310 81 9 C 1S 1.99216 82 2S 0.68503 83 2PX 0.71025 84 2PY 0.69101 85 2PZ 0.70405 86 3S 0.58910 87 3PX 0.31240 88 3PY 0.23646 89 3PZ 0.28937 90 4XX -0.00892 91 4YY -0.00362 92 4ZZ -0.00817 93 4XY 0.00431 94 4XZ 0.01071 95 4YZ 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-0.008814 0.006385 -0.000182 -0.000159 -0.000051 8 H -0.008814 0.635021 -0.049385 0.002518 -0.005082 0.003661 9 C 0.006385 -0.049385 4.934177 0.368789 0.371754 0.368387 10 H -0.000182 0.002518 0.368789 0.641964 -0.038398 -0.036288 11 H -0.000159 -0.005082 0.371754 -0.038398 0.637560 -0.032742 12 C -0.000051 0.003661 0.368387 -0.036288 -0.032742 4.965568 13 H 0.000009 -0.000153 -0.033518 -0.008113 0.000148 0.369340 14 H 0.000015 0.000083 -0.034374 0.006400 -0.008262 0.359112 15 C 0.000000 -0.000001 0.000057 -0.000001 0.000038 -0.000016 16 O -0.000001 0.000002 0.000087 0.000000 0.000133 -0.000376 17 H 0.000000 0.000000 0.000005 0.000000 -0.000001 -0.000062 18 H 0.000000 -0.000005 -0.000225 0.000008 0.000541 0.003169 19 O 0.000000 0.000001 0.000193 -0.000004 -0.000012 -0.011819 20 C -0.000026 -0.000039 -0.000460 0.000029 0.000071 0.000990 21 H 0.000236 0.000051 -0.000022 0.000002 -0.000010 0.000025 22 C -0.000048 0.000011 -0.000300 -0.000013 0.000054 0.002125 23 H -0.000023 -0.000001 0.000031 -0.000002 -0.000003 -0.000304 13 14 15 16 17 18 1 C -0.029303 -0.041133 -0.000080 0.000011 -0.000002 0.000003 2 C 0.003619 -0.007429 -0.000024 0.000016 0.000000 -0.000007 3 C 0.000807 0.003101 0.000019 -0.000159 0.000000 0.000024 4 C 0.003953 0.000603 0.000093 -0.000003 0.000003 -0.000013 5 H -0.005158 0.002368 0.000001 0.000000 0.000000 0.000001 6 H -0.000159 -0.000163 0.000000 0.000000 0.000000 0.000000 7 H 0.000009 0.000015 0.000000 -0.000001 0.000000 0.000000 8 H -0.000153 0.000083 -0.000001 0.000002 0.000000 -0.000005 9 C -0.033518 -0.034374 0.000057 0.000087 0.000005 -0.000225 10 H -0.008113 0.006400 -0.000001 0.000000 0.000000 0.000008 11 H 0.000148 -0.008262 0.000038 0.000133 -0.000001 0.000541 12 C 0.369340 0.359112 -0.000016 -0.000376 -0.000062 0.003169 13 H 0.642426 -0.035786 -0.000027 -0.000002 -0.000001 0.000035 14 H -0.035786 0.610445 -0.000777 0.000967 0.000578 -0.005333 15 C -0.000027 -0.000777 4.558157 0.250900 0.374997 0.368797 16 O -0.000002 0.000967 0.250900 8.208985 -0.041374 -0.042823 17 H -0.000001 0.000578 0.374997 -0.041374 0.639739 -0.062568 18 H 0.000035 -0.005333 0.368797 -0.042823 -0.062568 0.658941 19 O 0.000099 0.026013 0.243701 -0.038415 -0.038762 -0.044917 20 C 0.000026 -0.000609 -0.054983 0.245132 0.005669 0.003678 21 H 0.000000 0.000036 0.006101 -0.036317 -0.000141 -0.000212 22 C 0.000118 -0.011988 -0.049889 -0.043522 0.003445 0.006931 23 H 0.000017 -0.001716 0.005889 0.002674 -0.000190 -0.000185 19 20 21 22 23 1 C 0.000093 -0.001105 -0.000048 0.000478 0.003748 2 C 0.000019 -0.000664 -0.000105 -0.000420 0.003381 3 C -0.000030 0.001200 0.001072 -0.001378 -0.000588 4 C 0.000028 0.002551 0.000958 -0.001937 -0.000191 5 H 0.000002 -0.000007 0.000000 -0.000129 0.000109 6 H 0.000000 0.000001 -0.000001 -0.000044 0.000089 7 H 0.000000 -0.000026 0.000236 -0.000048 -0.000023 8 H 0.000001 -0.000039 0.000051 0.000011 -0.000001 9 C 0.000193 -0.000460 -0.000022 -0.000300 0.000031 10 H -0.000004 0.000029 0.000002 -0.000013 -0.000002 11 H -0.000012 0.000071 -0.000010 0.000054 -0.000003 12 C -0.011819 0.000990 0.000025 0.002125 -0.000304 13 H 0.000099 0.000026 0.000000 0.000118 0.000017 14 H 0.026013 -0.000609 0.000036 -0.011988 -0.001716 15 C 0.243701 -0.054983 0.006101 -0.049889 0.005889 16 O -0.038415 0.245132 -0.036317 -0.043522 0.002674 17 H -0.038762 0.005669 -0.000141 0.003445 -0.000190 18 H -0.044917 0.003678 -0.000212 0.006931 -0.000185 19 O 8.213936 -0.043209 0.002532 0.227069 -0.035934 20 C -0.043209 4.747712 0.385592 0.615092 -0.038708 21 H 0.002532 0.385592 0.558918 -0.038839 0.000425 22 C 0.227069 0.615092 -0.038839 4.798593 0.383947 23 H -0.035934 -0.038708 0.000425 0.383947 0.554610 Mulliken charges: 1 1 C -0.086904 2 C -0.077996 3 C -0.073317 4 C -0.074716 5 H 0.081843 6 H 0.075679 7 H 0.073162 8 H 0.081329 9 C -0.213531 10 H 0.108226 11 H 0.095408 12 C -0.227419 13 H 0.091622 14 H 0.137851 15 C 0.297048 16 O -0.505915 17 H 0.118667 18 H 0.114160 19 O -0.500582 20 C 0.132067 21 H 0.119748 22 C 0.110644 23 H 0.122928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005060 2 C -0.002317 3 C -0.000155 4 C 0.006613 9 C -0.009897 12 C 0.002054 15 C 0.529874 16 O -0.505915 19 O -0.500582 20 C 0.251815 22 C 0.233571 Electronic spatial extent (au): = 1813.9351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0310 Y= 0.0217 Z= -0.0425 Tot= 0.0569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4929 YY= -64.1897 ZZ= -60.8292 XY= -0.8827 XZ= 2.2628 YZ= -2.5433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3223 YY= -0.0191 ZZ= 3.3414 XY= -0.8827 XZ= 2.2628 YZ= -2.5433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.4762 YYY= 6.9111 ZZZ= -2.1577 XYY= -1.0274 XXY= -9.1070 XXZ= 4.3200 XZZ= 3.4948 YZZ= -1.7160 YYZ= -3.0685 XYZ= -5.3780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1472.0315 YYYY= -452.3670 ZZZZ= -438.6529 XXXY= -23.6570 XXXZ= 30.8550 YYYX= 12.4651 YYYZ= -3.8630 ZZZX= 12.8532 ZZZY= 5.9841 XXYY= -335.3797 XXZZ= -308.1229 YYZZ= -147.8272 XXYZ= -14.2190 YYXZ= 0.8114 ZZXY= -4.5122 N-N= 6.083155622966D+02 E-N=-2.381674312520D+03 KE= 4.957595116082D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175491 29.027240 2 O -19.172387 29.027841 3 O -10.296384 15.890453 4 O -10.232921 15.879990 5 O -10.230836 15.885310 6 O -10.182076 15.885221 7 O -10.180767 15.879613 8 O -10.180089 15.880188 9 O -10.177855 15.881355 10 O -10.177203 15.886478 11 O -10.177056 15.884306 12 O -1.090786 2.295469 13 O -1.001541 2.780314 14 O -0.828551 1.425785 15 O -0.762518 1.741591 16 O -0.733277 1.551810 17 O -0.731988 1.507759 18 O -0.644204 1.938670 19 O -0.609948 1.422205 20 O -0.609218 1.737853 21 O -0.580675 1.406217 22 O -0.530621 1.303881 23 O -0.504844 1.166811 24 O -0.498167 0.939966 25 O -0.477941 1.238291 26 O -0.442886 1.643457 27 O -0.434944 1.806803 28 O -0.433426 1.020614 29 O -0.412606 1.373983 30 O -0.407565 1.201237 31 O -0.387040 1.983848 32 O -0.382839 1.206639 33 O -0.368083 1.268254 34 O -0.351758 1.581312 35 O -0.349122 2.395974 36 O -0.334758 1.978143 37 O -0.325441 1.388304 38 O -0.309843 1.340646 39 O -0.298331 1.064398 40 O -0.204571 1.221671 41 O -0.188884 1.939853 42 V -0.017101 1.270976 43 V 0.040652 1.658308 44 V 0.078140 1.072121 45 V 0.092748 1.152104 46 V 0.103619 1.912896 47 V 0.113748 1.065473 48 V 0.124106 1.613589 49 V 0.139572 1.279708 50 V 0.144979 1.094374 51 V 0.151088 1.384683 52 V 0.156210 1.211991 53 V 0.166721 1.236662 54 V 0.168225 1.248226 55 V 0.174724 1.708343 56 V 0.182449 1.798470 57 V 0.197588 1.208636 58 V 0.203551 1.192401 59 V 0.236105 1.415527 60 V 0.246617 1.500350 61 V 0.261941 1.616614 62 V 0.271564 1.478629 63 V 0.326567 1.862381 64 V 0.341033 1.412007 65 V 0.385251 2.355177 66 V 0.407213 1.791660 67 V 0.435558 1.773939 68 V 0.481097 1.581037 69 V 0.485696 1.684750 70 V 0.491033 1.883468 71 V 0.512638 2.214353 72 V 0.520340 2.224042 73 V 0.548923 2.174138 74 V 0.550954 1.970351 75 V 0.561824 2.097590 76 V 0.573973 1.904063 77 V 0.588328 2.061766 78 V 0.593902 2.088760 79 V 0.606206 2.307026 80 V 0.634380 2.322565 81 V 0.637319 2.439834 82 V 0.647719 2.184507 83 V 0.677846 2.325440 84 V 0.698242 2.271606 85 V 0.702462 2.199921 86 V 0.724539 2.243915 87 V 0.743304 2.367818 88 V 0.756310 2.366150 89 V 0.772763 2.304209 90 V 0.800906 2.487791 91 V 0.803000 2.472494 92 V 0.821190 2.596667 93 V 0.823014 2.477918 94 V 0.834966 2.574488 95 V 0.838097 2.478306 96 V 0.840251 2.630064 97 V 0.846352 2.425963 98 V 0.859854 2.491546 99 V 0.886673 2.500489 100 V 0.896440 2.522355 101 V 0.910024 2.494620 102 V 0.923775 2.595590 103 V 0.945396 2.790832 104 V 0.946948 2.718001 105 V 0.954623 2.519446 106 V 1.012135 2.732059 107 V 1.021944 2.225892 108 V 1.034807 2.272383 109 V 1.043200 2.589006 110 V 1.069033 2.557965 111 V 1.078175 2.728143 112 V 1.111166 2.365609 113 V 1.147126 2.629658 114 V 1.172311 2.297709 115 V 1.201014 2.688881 116 V 1.229710 2.419966 117 V 1.311751 2.470337 118 V 1.319168 2.430253 119 V 1.339198 2.581015 120 V 1.349148 2.613001 121 V 1.354731 2.530502 122 V 1.379472 2.588233 123 V 1.394599 2.671715 124 V 1.411497 2.491283 125 V 1.427024 2.616598 126 V 1.441993 2.643082 127 V 1.484546 2.587334 128 V 1.522024 2.595421 129 V 1.546169 2.694477 130 V 1.555048 2.754367 131 V 1.661188 2.690759 132 V 1.694655 2.926157 133 V 1.705362 2.803094 134 V 1.738329 2.966493 135 V 1.780430 2.920567 136 V 1.792282 2.987311 137 V 1.813108 2.967426 138 V 1.835165 2.949650 139 V 1.870418 3.221187 140 V 1.876111 3.432812 141 V 1.881861 3.152784 142 V 1.884486 3.304243 143 V 1.889804 3.325503 144 V 1.898748 3.415984 145 V 1.909223 3.027015 146 V 1.916112 3.160068 147 V 1.932951 3.041308 148 V 1.941368 3.502720 149 V 1.962934 3.280880 150 V 1.991446 3.143434 151 V 2.004121 3.067047 152 V 2.027133 3.335481 153 V 2.037165 3.179373 154 V 2.059114 3.252611 155 V 2.070719 3.308526 156 V 2.109529 3.441186 157 V 2.127079 3.356005 158 V 2.141026 3.307145 159 V 2.180884 3.358824 160 V 2.190359 3.294929 161 V 2.260204 3.408722 162 V 2.260965 3.223957 163 V 2.331780 3.424448 164 V 2.336553 3.623586 165 V 2.357388 3.379740 166 V 2.381776 3.537264 167 V 2.390983 3.430688 168 V 2.396502 3.358726 169 V 2.415831 3.570320 170 V 2.428675 3.813611 171 V 2.436670 3.469461 172 V 2.449395 3.391351 173 V 2.457442 3.617166 174 V 2.466172 3.551458 175 V 2.471857 3.742065 176 V 2.490686 3.791641 177 V 2.499129 3.589111 178 V 2.527730 4.007495 179 V 2.550891 3.714184 180 V 2.555299 4.125815 181 V 2.577724 3.837342 182 V 2.597208 3.660755 183 V 2.613658 4.207821 184 V 2.643763 3.726800 185 V 2.671108 3.779822 186 V 2.680980 3.840336 187 V 2.705082 3.778151 188 V 2.706416 3.803945 189 V 2.731403 3.950414 190 V 2.744497 4.236792 191 V 2.793505 4.458467 192 V 2.822329 3.959942 193 V 2.833558 3.886024 194 V 2.836335 4.121763 195 V 2.891310 4.045898 196 V 2.903131 4.166987 197 V 2.926785 4.202003 198 V 2.998593 4.774775 199 V 3.019294 4.449256 200 V 3.040422 4.683750 201 V 3.157640 4.852428 202 V 3.254023 4.922826 203 V 3.260503 5.116037 204 V 3.271257 4.950040 205 V 3.274111 4.976702 206 V 3.283010 4.980624 207 V 3.291715 4.959145 208 V 3.338376 4.980064 209 V 3.376294 5.044406 210 V 3.437574 5.177017 211 V 3.509801 5.115489 212 V 3.537587 5.231303 213 V 3.760601 6.416824 214 V 3.771999 5.745655 215 V 3.967804 10.500612 216 V 4.043490 10.712154 217 V 4.178735 10.129917 218 V 4.261321 10.145322 219 V 4.292967 10.151462 220 V 4.364730 10.121475 221 V 4.441769 9.911215 222 V 4.532211 10.119476 223 V 4.575894 10.204880 224 V 4.672514 9.385225 225 V 4.776241 10.234925 Total kinetic energy from orbitals= 4.957595116082D+02 1\1\GINC-CX1-132-1-1\SP\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\27-Jan-2 018\0\\# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine po p=full gfprint\\Title Card Required\\0,1\C,0,-1.897747,-1.257548,-0.53 8765\C,0,-2.232548,-0.123943,-1.176466\C,0,-1.938675,1.184773,-0.58240 2\C,0,-1.588059,1.288366,0.709941\H,0,-2.084397,-2.227442,-0.993153\H, 0,-2.710077,-0.156905,-2.152442\H,0,-2.028967,2.07103,-1.205335\H,0,-1 .402953,2.26058,1.159982\C,0,-1.531925,0.05913,1.588189\H,0,-2.518434, -0.073869,2.062878\H,0,-0.819366,0.197916,2.40859\C,0,-1.171498,-1.204 038,0.786071\H,0,-1.380965,-2.098848,1.382311\H,0,-0.086661,-1.218803, 0.588261\C,0,2.568261,-0.440373,0.696201\O,0,2.344777,0.980435,0.45316 1\H,0,3.647024,-0.635656,0.645159\H,0,2.064892,-0.715319,1.631997\O,0, 1.919388,-1.148401,-0.401666\C,0,1.600696,1.064286,-0.733243\H,0,1.377 343,2.071838,-1.009593\C,0,1.355026,-0.163385,-1.225989\H,0,0.84805,-0 .574397,-2.071836\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.5413543\ RMSD=5.366e-09\Dipole=0.0121923,0.0085384,-0.0167095\Quadrupole=-2.470 0554,-0.0141903,2.4842457,-0.6562808,1.6823098,-1.8909086\PG=C01 [X(C9 H12O2)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 3 minutes 28.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 19:21:08 2018.