Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7488. 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 09-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_MOSREACTANTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71583 0. 0.34776 C -1.15296 0.67221 -1.18674 C -1.15296 -0.67221 -1.18674 H -3.77738 0. 0.06777 H -0.62287 1.449 -1.69404 H -0.62286 -1.44899 -1.69405 H -2.49684 -0.00001 1.42276 O -2.08037 -1.16613 -0.25282 O -2.08038 1.16612 -0.25281 C 1.74441 -1.42053 0.34831 H 1.7419 -2.50939 0.36845 C 2.41598 -0.7309 -0.58598 H 2.99122 -1.22293 -1.36685 C 2.41598 0.7309 -0.58598 H 2.99121 1.22295 -1.36685 C 1.7444 1.42053 0.34832 H 1.74188 2.50939 0.36846 C 0.94087 0.77136 1.43471 H 1.30935 1.13807 2.41535 H -0.10856 1.13504 1.3512 C 0.94087 -0.77136 1.4347 H -0.10856 -1.13505 1.35118 H 1.30933 -1.13808 2.41534 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715832 -0.000003 0.347757 2 6 0 -1.152958 0.672214 -1.186737 3 6 0 -1.152956 -0.672208 -1.186740 4 1 0 -3.777382 -0.000004 0.067772 5 1 0 -0.622867 1.448999 -1.694041 6 1 0 -0.622863 -1.448988 -1.694048 7 1 0 -2.496840 -0.000006 1.422760 8 8 0 -2.080374 -1.166125 -0.252820 9 8 0 -2.080378 1.166124 -0.252814 10 6 0 1.744408 -1.420526 0.348311 11 1 0 1.741896 -2.509391 0.368449 12 6 0 2.415981 -0.730895 -0.585977 13 1 0 2.991216 -1.222933 -1.366852 14 6 0 2.415975 0.730901 -0.585976 15 1 0 2.991205 1.222945 -1.366852 16 6 0 1.744400 1.420526 0.348315 17 1 0 1.741880 2.509391 0.368455 18 6 0 0.940869 0.771356 1.434709 19 1 0 1.309345 1.138065 2.415349 20 1 0 -0.108556 1.135039 1.351198 21 6 0 0.940868 -0.771363 1.434703 22 1 0 -0.108557 -1.135045 1.351178 23 1 0 1.309333 -1.138080 2.415344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291096 0.000000 3 C 2.291096 1.344422 0.000000 4 H 1.097852 2.985510 2.985510 0.000000 5 H 3.263288 1.068526 2.244520 3.892886 0.000000 6 H 3.263287 2.244518 1.068526 3.892885 2.897987 7 H 1.097082 3.011208 3.011207 1.864344 3.914823 8 O 1.457512 2.260927 1.405797 2.083855 3.322697 9 O 1.457511 1.405798 2.260928 2.083855 2.069177 10 C 4.680986 3.889815 3.363195 5.708481 4.243744 11 H 5.115544 4.573991 3.764840 6.070409 5.051220 12 C 5.267026 3.881617 3.619623 6.270513 3.900556 13 H 6.083242 4.560505 4.184483 7.026210 4.506425 14 C 5.267022 3.619619 3.881611 6.270509 3.313312 15 H 6.083236 4.184475 4.560495 7.026202 3.635886 16 C 4.680980 3.363189 3.889807 5.708475 3.126657 17 H 5.115533 3.764828 4.573978 6.070398 3.312152 18 C 3.892033 3.356474 3.652393 4.972465 3.562800 19 H 4.666067 4.388049 4.723882 5.716739 4.551616 20 H 3.015477 2.783181 3.286037 4.049171 3.104282 21 C 3.892031 3.652392 3.356470 4.972462 4.142984 22 H 3.015470 3.286027 2.783166 4.049164 4.026805 23 H 4.666057 4.723879 4.388042 5.716728 5.226224 6 7 8 9 10 6 H 0.000000 7 H 3.914822 0.000000 8 O 2.069176 2.083470 0.000000 9 O 3.322697 2.083470 2.332249 0.000000 10 C 3.126662 4.600055 3.880082 4.656297 0.000000 11 H 3.312164 5.037407 4.098791 5.339022 1.089054 12 C 3.313314 5.357708 4.529639 4.891515 1.341453 13 H 3.635894 6.276643 5.192814 5.715745 2.129638 14 C 3.900548 5.357704 4.891508 4.529636 2.439781 15 H 4.506414 6.276638 5.715736 5.192809 3.388838 16 C 4.243736 4.600050 4.656289 3.880078 2.841052 17 H 5.051207 5.037398 5.339010 4.098780 3.929969 18 C 4.142983 3.523207 3.966043 3.483032 2.574933 19 H 5.226224 4.094812 4.890666 4.313943 3.317878 20 H 4.026814 2.645250 3.428746 2.542027 3.312125 21 C 3.562796 3.523205 3.483027 3.966043 1.499112 22 H 3.104267 2.645247 2.542015 3.428738 2.126199 23 H 4.551609 4.094800 4.313931 4.890661 2.131124 11 12 13 14 15 11 H 0.000000 12 C 2.127996 0.000000 13 H 2.495405 1.087549 0.000000 14 C 3.444532 1.461796 2.181315 0.000000 15 H 4.301439 2.181316 2.445878 1.087550 0.000000 16 C 3.929969 2.439782 3.388838 1.341453 2.129638 17 H 5.018782 3.444533 4.301439 2.127997 2.495405 18 C 3.541448 2.918199 4.003730 2.502148 3.500936 19 H 4.204859 3.704809 4.765296 3.224649 4.140157 20 H 4.203789 3.688854 4.749359 3.207683 4.123596 21 C 2.190727 2.502148 3.500936 2.918198 4.003730 22 H 2.505745 3.207678 4.123591 3.688846 4.749350 23 H 2.501476 3.224655 4.140161 3.704817 4.765306 16 17 18 19 20 16 C 0.000000 17 H 1.089054 0.000000 18 C 1.499112 2.190726 0.000000 19 H 2.131123 2.501479 1.109912 0.000000 20 H 2.126199 2.505742 1.113792 1.772814 0.000000 21 C 2.574933 3.541448 1.542719 2.177925 2.177759 22 H 3.312118 4.203781 2.177760 2.882696 2.270084 23 H 3.317884 4.204866 2.177925 2.276145 2.882687 21 22 23 21 C 0.000000 22 H 1.113793 0.000000 23 H 1.109912 1.772814 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693584 -0.000005 0.607721 2 6 0 -1.297870 0.672215 -1.080244 3 6 0 -1.297868 -0.672207 -1.080249 4 1 0 -3.778406 -0.000006 0.439075 5 1 0 -0.823114 1.449001 -1.639672 6 1 0 -0.823110 -1.448986 -1.639683 7 1 0 -2.364539 -0.000009 1.654295 8 8 0 -2.123677 -1.166126 -0.055384 9 8 0 -2.123681 1.166123 -0.055374 10 6 0 1.742775 -1.420526 0.146777 11 1 0 1.742360 -2.509391 0.167066 12 6 0 2.314074 -0.730893 -0.851981 13 1 0 2.805426 -1.222930 -1.688184 14 6 0 2.314068 0.730903 -0.851978 15 1 0 2.805414 1.222948 -1.688180 16 6 0 1.742766 1.420526 0.146786 17 1 0 1.742343 2.509391 0.167080 18 6 0 1.055955 0.771355 1.310488 19 1 0 1.523918 1.138063 2.247740 20 1 0 0.003522 1.135037 1.336008 21 6 0 1.055954 -0.771364 1.310480 22 1 0 0.003520 -1.135047 1.335985 23 1 0 1.523907 -1.138082 2.247733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8406941 0.7571685 0.7189436 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -5.090136154073 -0.000008808187 1.148425977322 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 -5.090136154073 -0.000008808187 1.148425977322 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 -5.090136154073 -0.000008808187 1.148425977322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -5.090136154073 -0.000008808187 1.148425977322 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.452618359371 1.270302284498 -2.041365099310 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 -2.452618359371 1.270302284498 -2.041365099310 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 -2.452618359371 1.270302284498 -2.041365099310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.452618359371 1.270302284498 -2.041365099310 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.452614322154 -1.270287102517 -2.041374444996 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 -2.452614322154 -1.270287102517 -2.041374444996 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 -2.452614322154 -1.270287102517 -2.041374444996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.452614322154 -1.270287102517 -2.041374444996 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -7.140152513274 -0.000010979640 0.829731785412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -7.140152513274 -0.000010979640 0.829731785412 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.555459842539 2.738214883733 -3.098530197164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.555459842539 2.738214883733 -3.098530197164 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.555451829126 -2.738186882905 -3.098551283952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.555451829126 -2.738186882905 -3.098551283952 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.468330971666 -0.000016847021 3.126165217736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.468330971666 -0.000016847021 3.126165217736 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -4.013167638510 -2.203658023719 -0.104660334354 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 O8 Shell 22 SP 3 bf 55 - 58 -4.013167638510 -2.203658023719 -0.104660334354 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 O8 Shell 23 SP 1 bf 59 - 62 -4.013167638510 -2.203658023719 -0.104660334354 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -4.013167638510 -2.203658023719 -0.104660334354 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -4.013175483610 2.203653859955 -0.104642522486 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 O9 Shell 26 SP 3 bf 70 - 73 -4.013175483610 2.203653859955 -0.104642522486 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 O9 Shell 27 SP 1 bf 74 - 77 -4.013175483610 2.203653859955 -0.104642522486 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -4.013175483610 2.203653859955 -0.104642522486 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.293366788864 -2.684404253657 0.277369274071 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 3.293366788864 -2.684404253657 0.277369274071 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 3.293366788864 -2.684404253657 0.277369274071 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.293366788864 -2.684404253657 0.277369274071 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.292583485100 -4.742060949649 0.315708804124 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 3.292583485100 -4.742060949649 0.315708804124 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 4.372965973752 -1.381187700152 -1.610011599203 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 36 SP 3 bf 102 - 105 4.372965973752 -1.381187700152 -1.610011599203 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 37 SP 1 bf 106 - 109 4.372965973752 -1.381187700152 -1.610011599203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 4.372965973752 -1.381187700152 -1.610011599203 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.301486884470 -2.311002388714 -3.190206218255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.301486884470 -2.311002388714 -3.190206218255 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.372953951662 1.381206401985 -1.610004941087 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 C14 Shell 42 SP 3 bf 119 - 122 4.372953951662 1.381206401985 -1.610004941087 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 C14 Shell 43 SP 1 bf 123 - 126 4.372953951662 1.381206401985 -1.610004941087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.372953951662 1.381206401985 -1.610004941087 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.301464636050 2.311037185722 -3.190198034950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 5.301464636050 2.311037185722 -3.190198034950 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 3.293350707154 2.684405955608 0.277385363789 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 3.293350707154 2.684405955608 0.277385363789 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 3.293350707154 2.684405955608 0.277385363789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 3.293350707154 2.684405955608 0.277385363789 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 3.292551357225 4.742062550969 0.315735588374 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 3.292551357225 4.742062550969 0.315735588374 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.995466143315 1.457649130062 2.476463538775 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 1.995466143315 1.457649130062 2.476463538775 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 1.995466143315 1.457649130062 2.476463538775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.995466143315 1.457649130062 2.476463538775 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.879788302575 2.150626699847 4.247612479354 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 2.879788302575 2.150626699847 4.247612479354 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.006655346619 2.144909659463 2.524688784036 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 0.006655346619 2.144909659463 2.524688784036 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.995464082732 -1.457667279921 2.476448651836 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 1.995464082732 -1.457667279921 2.476448651836 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 1.995464082732 -1.457667279921 2.476448651836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.995464082732 -1.457667279921 2.476448651836 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.006651016453 -2.144927399132 2.524645788955 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 0.006651016453 -2.144927399132 2.524645788955 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.879766233783 -2.150663988885 4.247599813867 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 2.879766233783 -2.150663988885 4.247599813867 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 611.5029247907 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= 9.56D-04 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=164758057. 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) = -500.521573412 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.17541 -19.17541 -10.29679 -10.23329 -10.23248 Alpha occ. eigenvalues -- -10.18178 -10.18158 -10.18004 -10.18003 -10.17614 Alpha occ. eigenvalues -- -10.17581 -1.09165 -1.00223 -0.82663 -0.76411 Alpha occ. eigenvalues -- -0.73490 -0.73434 -0.64565 -0.61109 -0.61026 Alpha occ. eigenvalues -- -0.58445 -0.53214 -0.50604 -0.49706 -0.46514 Alpha occ. eigenvalues -- -0.44567 -0.44453 -0.43645 -0.41957 -0.40677 Alpha occ. eigenvalues -- -0.38891 -0.37836 -0.36411 -0.35369 -0.35035 Alpha occ. eigenvalues -- -0.33588 -0.32344 -0.31332 -0.30224 -0.19916 Alpha occ. eigenvalues -- -0.19145 Alpha virt. eigenvalues -- -0.01652 0.04052 0.07856 0.10243 0.10771 Alpha virt. eigenvalues -- 0.10805 0.12232 0.12660 0.14338 0.14631 Alpha virt. eigenvalues -- 0.15576 0.16625 0.16665 0.17681 0.18017 Alpha virt. eigenvalues -- 0.19897 0.20784 0.23975 0.24568 0.25729 Alpha virt. eigenvalues -- 0.27615 0.32754 0.34786 0.38813 0.42691 Alpha virt. eigenvalues -- 0.45922 0.48610 0.49274 0.51804 0.52335 Alpha virt. eigenvalues -- 0.54057 0.54192 0.55753 0.57394 0.58817 Alpha virt. eigenvalues -- 0.59190 0.60527 0.61176 0.63741 0.64211 Alpha virt. eigenvalues -- 0.67306 0.68753 0.68922 0.70803 0.71579 Alpha virt. eigenvalues -- 0.74266 0.78113 0.79221 0.80045 0.82216 Alpha virt. eigenvalues -- 0.84054 0.85225 0.85247 0.85763 0.87282 Alpha virt. eigenvalues -- 0.88267 0.88418 0.90205 0.91158 0.91357 Alpha virt. eigenvalues -- 0.93606 0.93876 0.94256 0.95687 1.00092 Alpha virt. eigenvalues -- 1.01471 1.05325 1.05581 1.08497 1.14152 Alpha virt. eigenvalues -- 1.15358 1.16642 1.18196 1.18204 1.22975 Alpha virt. eigenvalues -- 1.27290 1.28179 1.33817 1.38427 1.41605 Alpha virt. eigenvalues -- 1.41774 1.45280 1.47180 1.48041 1.50807 Alpha virt. eigenvalues -- 1.52288 1.56913 1.58033 1.70763 1.71856 Alpha virt. eigenvalues -- 1.72149 1.73274 1.84483 1.85673 1.87486 Alpha virt. eigenvalues -- 1.89404 1.90824 1.90841 1.91428 1.92664 Alpha virt. eigenvalues -- 1.94876 1.98577 2.01466 2.02627 2.03996 Alpha virt. eigenvalues -- 2.05282 2.13413 2.16595 2.18223 2.19489 Alpha virt. eigenvalues -- 2.21076 2.22795 2.22891 2.23837 2.24580 Alpha virt. eigenvalues -- 2.34032 2.37072 2.38527 2.39414 2.45628 Alpha virt. eigenvalues -- 2.49764 2.52264 2.56054 2.58237 2.59851 Alpha virt. eigenvalues -- 2.64781 2.66953 2.68171 2.71053 2.71113 Alpha virt. eigenvalues -- 2.73451 2.79213 2.83298 2.87920 2.98821 Alpha virt. eigenvalues -- 3.10123 3.23517 3.93312 4.00678 4.09888 Alpha virt. eigenvalues -- 4.17000 4.22289 4.22410 4.30188 4.36570 Alpha virt. eigenvalues -- 4.38584 4.47308 4.68870 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17541 -19.17541 -10.29679 -10.23329 -10.23248 1 1 C 1S 0.00000 0.00002 0.99306 0.00000 0.00000 2 2S 0.00000 0.00026 0.04849 -0.00051 0.00000 3 2PX 0.00000 0.00015 0.00062 0.00012 0.00000 4 2PY -0.00039 0.00001 0.00000 0.00000 0.00005 5 2PZ 0.00000 -0.00020 -0.00069 -0.00008 0.00000 6 3S -0.00004 -0.00274 -0.01381 0.00248 0.00000 7 3PX -0.00001 -0.00043 -0.00052 0.00079 0.00000 8 3PY 0.00107 -0.00001 0.00000 0.00000 0.00040 9 3PZ 0.00001 0.00055 0.00061 -0.00119 0.00000 10 4XX 0.00000 0.00011 -0.00871 0.00004 0.00000 11 4YY 0.00001 0.00043 -0.00878 0.00000 0.00000 12 4ZZ 0.00000 0.00016 -0.00873 0.00008 0.00000 13 4XY -0.00016 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 -0.00012 0.00003 -0.00022 0.00000 15 4YZ 0.00020 0.00000 0.00000 0.00000 0.00001 16 2 C 1S 0.00000 -0.00001 -0.00010 0.70187 -0.70218 17 2S -0.00011 0.00021 -0.00035 0.03421 -0.03505 18 2PX 0.00018 -0.00012 0.00000 -0.00040 0.00042 19 2PY -0.00008 0.00013 0.00016 0.00040 0.00013 20 2PZ -0.00020 0.00015 0.00001 0.00062 -0.00065 21 3S 0.00143 -0.00124 0.00041 -0.00509 0.01369 22 3PX -0.00084 0.00028 -0.00065 0.00008 -0.00044 23 3PY 0.00030 -0.00052 -0.00081 -0.00025 -0.00383 24 3PZ 0.00102 -0.00036 0.00077 -0.00037 0.00109 25 4XX -0.00008 0.00003 -0.00003 -0.00672 0.00645 26 4YY -0.00014 -0.00002 -0.00001 -0.00654 0.00613 27 4ZZ -0.00010 0.00004 0.00003 -0.00666 0.00637 28 4XY 0.00004 -0.00008 0.00001 0.00000 -0.00008 29 4XZ 0.00008 -0.00005 -0.00016 -0.00020 0.00026 30 4YZ -0.00004 0.00009 -0.00002 -0.00002 0.00003 31 3 C 1S 0.00000 -0.00001 -0.00010 0.70183 0.70222 32 2S 0.00011 0.00021 -0.00035 0.03421 0.03505 33 2PX -0.00018 -0.00012 0.00000 -0.00040 -0.00042 34 2PY -0.00008 -0.00013 -0.00016 -0.00040 0.00013 35 2PZ 0.00021 0.00015 0.00001 0.00062 0.00065 36 3S -0.00146 -0.00120 0.00041 -0.00509 -0.01369 37 3PX 0.00084 0.00026 -0.00065 0.00008 0.00044 38 3PY 0.00032 0.00051 0.00081 0.00025 -0.00383 39 3PZ -0.00103 -0.00033 0.00077 -0.00037 -0.00109 40 4XX 0.00008 0.00003 -0.00003 -0.00672 -0.00645 41 4YY 0.00013 -0.00003 -0.00001 -0.00654 -0.00613 42 4ZZ 0.00010 0.00004 0.00003 -0.00666 -0.00637 43 4XY 0.00004 0.00007 -0.00001 0.00000 -0.00008 44 4XZ -0.00008 -0.00004 -0.00016 -0.00020 -0.00026 45 4YZ -0.00004 -0.00009 0.00002 0.00002 0.00003 46 4 H 1S 0.00000 0.00017 -0.00016 -0.00014 0.00000 47 2S 0.00000 0.00011 0.00263 -0.00006 0.00000 48 5 H 1S -0.00001 0.00012 0.00008 -0.00041 0.00036 49 2S 0.00015 0.00013 0.00064 0.00119 -0.00070 50 6 H 1S 0.00002 0.00012 0.00008 -0.00041 -0.00036 51 2S -0.00015 0.00014 0.00064 0.00119 0.00070 52 7 H 1S 0.00000 0.00013 -0.00013 -0.00005 0.00000 53 2S 0.00000 0.00017 0.00255 -0.00004 0.00000 54 8 O 1S 0.71172 0.69208 -0.00008 0.00002 -0.00007 55 2S 0.01843 0.01802 -0.00008 0.00029 -0.00005 56 2PX 0.00010 0.00009 0.00006 -0.00003 0.00001 57 2PY 0.00064 0.00060 0.00001 0.00005 -0.00003 58 2PZ -0.00017 -0.00014 -0.00006 0.00004 0.00002 59 3S 0.00926 0.00873 0.00173 -0.00099 0.00164 60 3PX 0.00021 0.00011 -0.00040 -0.00002 -0.00028 61 3PY 0.00020 0.00029 -0.00019 -0.00075 0.00011 62 3PZ -0.00015 -0.00008 0.00044 0.00011 0.00031 63 4XX -0.00586 -0.00566 -0.00009 0.00010 -0.00013 64 4YY -0.00588 -0.00577 -0.00053 0.00010 -0.00019 65 4ZZ -0.00588 -0.00568 -0.00014 -0.00004 -0.00030 66 4XY 0.00001 0.00000 0.00016 -0.00005 -0.00016 67 4XZ 0.00002 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-0.00139 -0.00055 0.00000 0.00000 0.00000 181 4YY -0.00122 -0.00377 0.00000 0.00000 0.00000 182 4ZZ -0.00132 -0.00191 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00152 0.02579 0.08465 0.00951 0.00002 187 2S -0.00035 0.00906 0.05328 0.00581 0.00000 188 23 H 1S -0.00153 0.02596 0.01756 0.00982 0.06746 189 2S -0.00055 0.00989 0.01269 0.00635 0.04516 176 177 178 179 180 176 3S 0.29519 177 3PX 0.00000 0.10104 178 3PY 0.00000 0.00000 0.08180 179 3PZ 0.00000 0.00000 0.00000 0.09308 180 4XX 0.00029 0.00000 0.00000 0.00000 0.00145 181 4YY -0.00322 0.00000 0.00000 0.00000 -0.00012 182 4ZZ -0.00093 0.00000 0.00000 0.00000 -0.00015 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03189 0.06130 0.00731 0.00012 0.00559 187 2S 0.00070 0.05478 0.00604 0.00003 0.00526 188 23 H 1S 0.02790 0.01129 0.00698 0.04644 -0.00058 189 2S 0.00155 0.01316 0.00682 0.04698 -0.00155 181 182 183 184 185 181 4YY 0.00124 182 4ZZ -0.00011 0.00139 183 4XY 0.00000 0.00000 0.00093 184 4XZ 0.00000 0.00000 0.00000 0.00084 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00083 -0.00088 0.00177 0.00001 0.00000 187 2S -0.00130 -0.00253 0.00038 0.00001 0.00000 188 23 H 1S -0.00084 0.00334 0.00034 0.00209 0.00148 189 2S -0.00147 0.00411 0.00009 0.00047 0.00033 186 187 188 189 186 22 H 1S 0.21277 187 2S 0.10752 0.16088 188 23 H 1S -0.00043 -0.00701 0.21442 189 2S -0.00777 -0.02271 0.11578 0.16273 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71371 3 2PX 0.73099 4 2PY 0.51604 5 2PZ 0.71014 6 3S 0.47685 7 3PX 0.25251 8 3PY 0.10684 9 3PZ 0.23093 10 4XX 0.01384 11 4YY 0.00076 12 4ZZ 0.01236 13 4XY 0.01545 14 4XZ 0.00764 15 4YZ 0.01751 16 2 C 1S 1.99176 17 2S 0.71053 18 2PX 0.63247 19 2PY 0.76975 20 2PZ 0.62212 21 3S 0.46086 22 3PX 0.30788 23 3PY 0.16029 24 3PZ 0.23960 25 4XX -0.01264 26 4YY 0.01133 27 4ZZ -0.00482 28 4XY 0.01319 29 4XZ 0.01010 30 4YZ 0.01523 31 3 C 1S 1.99176 32 2S 0.71053 33 2PX 0.63247 34 2PY 0.76975 35 2PZ 0.62212 36 3S 0.46086 37 3PX 0.30787 38 3PY 0.16029 39 3PZ 0.23960 40 4XX -0.01264 41 4YY 0.01133 42 4ZZ -0.00482 43 4XY 0.01319 44 4XZ 0.01010 45 4YZ 0.01523 46 4 H 1S 0.53821 47 2S 0.30400 48 5 H 1S 0.52906 49 2S 0.30223 50 6 H 1S 0.52906 51 2S 0.30223 52 7 H 1S 0.53861 53 2S 0.30577 54 8 O 1S 1.99241 55 2S 0.90253 56 2PX 1.00463 57 2PY 0.95107 58 2PZ 0.93896 59 3S 1.01547 60 3PX 0.58632 61 3PY 0.56585 62 3PZ 0.52227 63 4XX -0.00488 64 4YY -0.00053 65 4ZZ 0.00033 66 4XY 0.00634 67 4XZ 0.00374 68 4YZ 0.00769 69 9 O 1S 1.99241 70 2S 0.90253 71 2PX 1.00463 72 2PY 0.95106 73 2PZ 0.93896 74 3S 1.01547 75 3PX 0.58632 76 3PY 0.56585 77 3PZ 0.52227 78 4XX -0.00488 79 4YY -0.00053 80 4ZZ 0.00033 81 4XY 0.00634 82 4XZ 0.00374 83 4YZ 0.00769 84 10 C 1S 1.99194 85 2S 0.70902 86 2PX 0.60795 87 2PY 0.73994 88 2PZ 0.70318 89 3S 0.53068 90 3PX 0.35585 91 3PY 0.22621 92 3PZ 0.23645 93 4XX -0.01757 94 4YY 0.01414 95 4ZZ -0.00477 96 4XY 0.00350 97 4XZ 0.00601 98 4YZ 0.00748 99 11 H 1S 0.53335 100 2S 0.34495 101 12 C 1S 1.99186 102 2S 0.70745 103 2PX 0.62488 104 2PY 0.73592 105 2PZ 0.71495 106 3S 0.50186 107 3PX 0.37905 108 3PY 0.19652 109 3PZ 0.26084 110 4XX -0.01643 111 4YY 0.00169 112 4ZZ 0.00131 113 4XY 0.00702 114 4XZ 0.00552 115 4YZ 0.01042 116 13 H 1S 0.53417 117 2S 0.34764 118 14 C 1S 1.99186 119 2S 0.70745 120 2PX 0.62488 121 2PY 0.73592 122 2PZ 0.71495 123 3S 0.50186 124 3PX 0.37905 125 3PY 0.19652 126 3PZ 0.26084 127 4XX -0.01643 128 4YY 0.00169 129 4ZZ 0.00131 130 4XY 0.00702 131 4XZ 0.00552 132 4YZ 0.01042 133 15 H 1S 0.53417 134 2S 0.34764 135 16 C 1S 1.99194 136 2S 0.70902 137 2PX 0.60795 138 2PY 0.73994 139 2PZ 0.70318 140 3S 0.53068 141 3PX 0.35585 142 3PY 0.22621 143 3PZ 0.23645 144 4XX -0.01757 145 4YY 0.01414 146 4ZZ -0.00477 147 4XY 0.00350 148 4XZ 0.00601 149 4YZ 0.00748 150 17 H 1S 0.53335 151 2S 0.34495 152 18 C 1S 1.99219 153 2S 0.67856 154 2PX 0.71343 155 2PY 0.69083 156 2PZ 0.70582 157 3S 0.59840 158 3PX 0.34108 159 3PY 0.26157 160 3PZ 0.30783 161 4XX 0.00489 162 4YY -0.00222 163 4ZZ 0.00196 164 4XY 0.00720 165 4XZ 0.00645 166 4YZ 0.00791 167 19 H 1S 0.52652 168 2S 0.33256 169 20 H 1S 0.52252 170 2S 0.31629 171 21 C 1S 1.99219 172 2S 0.67856 173 2PX 0.71343 174 2PY 0.69083 175 2PZ 0.70582 176 3S 0.59840 177 3PX 0.34109 178 3PY 0.26157 179 3PZ 0.30783 180 4XX 0.00489 181 4YY -0.00222 182 4ZZ 0.00196 183 4XY 0.00720 184 4XZ 0.00645 185 4YZ 0.00791 186 22 H 1S 0.52252 187 2S 0.31629 188 23 H 1S 0.52652 189 2S 0.33256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.673151 -0.053413 -0.053413 0.364231 0.006072 0.006072 2 C -0.053413 4.841446 0.612618 0.004714 0.372450 -0.039846 3 C -0.053413 0.612618 4.841446 0.004714 -0.039846 0.372450 4 H 0.364231 0.004714 0.004714 0.611828 -0.000146 -0.000146 5 H 0.006072 0.372450 -0.039846 -0.000146 0.521607 0.000134 6 H 0.006072 -0.039846 0.372450 -0.000146 0.000134 0.521607 7 H 0.360008 0.005210 0.005210 -0.061085 -0.000188 -0.000188 8 O 0.247209 -0.041427 0.232522 -0.041173 0.002554 -0.037083 9 O 0.247209 0.232522 -0.041426 -0.041173 -0.037083 0.002554 10 C -0.000042 -0.001748 0.001551 -0.000001 -0.000240 0.004603 11 H 0.000002 0.000004 -0.000186 0.000000 -0.000001 0.000210 12 C -0.000010 -0.001167 -0.000486 0.000000 -0.000310 0.002685 13 H 0.000000 -0.000003 -0.000011 0.000000 -0.000003 0.000051 14 C -0.000010 -0.000486 -0.001167 0.000000 0.002685 -0.000310 15 H 0.000000 -0.000011 -0.000003 0.000000 0.000051 -0.000003 16 C -0.000042 0.001551 -0.001748 -0.000001 0.004603 -0.000240 17 H 0.000002 -0.000186 0.000004 0.000000 0.000210 -0.000001 18 C 0.000104 0.000597 0.001075 -0.000027 -0.000637 0.000153 19 H -0.000025 0.000218 0.000021 0.000000 0.000026 -0.000003 20 H 0.000172 -0.005559 -0.000931 0.000250 -0.000829 0.000032 21 C 0.000104 0.001075 0.000597 -0.000027 0.000153 -0.000637 22 H 0.000172 -0.000931 -0.005560 0.000250 0.000032 -0.000829 23 H -0.000025 0.000021 0.000218 0.000000 -0.000003 0.000026 7 8 9 10 11 12 1 C 0.360008 0.247209 0.247209 -0.000042 0.000002 -0.000010 2 C 0.005210 -0.041427 0.232522 -0.001748 0.000004 -0.001167 3 C 0.005210 0.232522 -0.041426 0.001551 -0.000186 -0.000486 4 H -0.061085 -0.041173 -0.041173 -0.000001 0.000000 0.000000 5 H -0.000188 0.002554 -0.037083 -0.000240 -0.000001 -0.000310 6 H -0.000188 -0.037083 0.002554 0.004603 0.000210 0.002685 7 H 0.623885 -0.042926 -0.042926 0.000022 0.000001 -0.000002 8 O -0.042926 8.200440 -0.038856 -0.000248 -0.000033 0.000042 9 O -0.042926 -0.038856 8.200440 0.000015 0.000000 0.000008 10 C 0.000022 -0.000248 0.000015 4.897725 0.360551 0.671977 11 H 0.000001 -0.000033 0.000000 0.360551 0.611545 -0.038393 12 C -0.000002 0.000042 0.000008 0.671977 -0.038393 4.839840 13 H 0.000000 0.000000 0.000000 -0.051507 -0.008061 0.362025 14 C -0.000002 0.000008 0.000042 -0.029806 0.005739 0.417482 15 H 0.000000 0.000000 0.000000 0.006544 -0.000159 -0.050502 16 C 0.000022 0.000015 -0.000248 -0.030569 0.000064 -0.029806 17 H 0.000001 0.000000 -0.000033 0.000064 0.000009 0.005739 18 C 0.001353 -0.000265 -0.005457 -0.027989 0.004721 -0.033324 19 H 0.000011 -0.000006 0.000039 0.001924 -0.000148 0.001424 20 H -0.002696 0.000595 0.016249 0.001801 -0.000141 0.001481 21 C 0.001353 -0.005457 -0.000265 0.373786 -0.055616 -0.022959 22 H -0.002696 0.016249 0.000595 -0.034487 -0.000774 -0.001814 23 H 0.000011 0.000039 -0.000006 -0.033896 -0.001033 -0.001076 13 14 15 16 17 18 1 C 0.000000 -0.000010 0.000000 -0.000042 0.000002 0.000104 2 C -0.000003 -0.000486 -0.000011 0.001551 -0.000186 0.000597 3 C -0.000011 -0.001167 -0.000003 -0.001748 0.000004 0.001075 4 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000027 5 H -0.000003 0.002685 0.000051 0.004603 0.000210 -0.000637 6 H 0.000051 -0.000310 -0.000003 -0.000240 -0.000001 0.000153 7 H 0.000000 -0.000002 0.000000 0.000022 0.000001 0.001353 8 O 0.000000 0.000008 0.000000 0.000015 0.000000 -0.000265 9 O 0.000000 0.000042 0.000000 -0.000248 -0.000033 -0.005457 10 C -0.051507 -0.029806 0.006544 -0.030569 0.000064 -0.027989 11 H -0.008061 0.005739 -0.000159 0.000064 0.000009 0.004721 12 C 0.362025 0.417482 -0.050502 -0.029806 0.005739 -0.033324 13 H 0.623809 -0.050502 -0.006478 0.006544 -0.000159 -0.000130 14 C -0.050502 4.839840 0.362025 0.671977 -0.038393 -0.022959 15 H -0.006478 0.362025 0.623809 -0.051507 -0.008061 0.006559 16 C 0.006544 0.671977 -0.051507 4.897725 0.360551 0.373786 17 H -0.000159 -0.038393 -0.008061 0.360551 0.611545 -0.055616 18 C -0.000130 -0.022959 0.006559 0.373786 -0.055616 5.083247 19 H 0.000012 -0.001076 -0.000175 -0.033896 -0.001033 0.361737 20 H 0.000013 -0.001814 -0.000168 -0.034487 -0.000774 0.355917 21 C 0.006559 -0.033324 -0.000130 -0.027990 0.004721 0.338708 22 H -0.000168 0.001481 0.000013 0.001801 -0.000141 -0.033062 23 H -0.000175 0.001424 0.000012 0.001924 -0.000148 -0.032581 19 20 21 22 23 1 C -0.000025 0.000172 0.000104 0.000172 -0.000025 2 C 0.000218 -0.005559 0.001075 -0.000931 0.000021 3 C 0.000021 -0.000931 0.000597 -0.005560 0.000218 4 H 0.000000 0.000250 -0.000027 0.000250 0.000000 5 H 0.000026 -0.000829 0.000153 0.000032 -0.000003 6 H -0.000003 0.000032 -0.000637 -0.000829 0.000026 7 H 0.000011 -0.002696 0.001353 -0.002696 0.000011 8 O -0.000006 0.000595 -0.005457 0.016249 0.000039 9 O 0.000039 0.016249 -0.000265 0.000595 -0.000006 10 C 0.001924 0.001801 0.373786 -0.034487 -0.033896 11 H -0.000148 -0.000141 -0.055616 -0.000774 -0.001033 12 C 0.001424 0.001481 -0.022959 -0.001814 -0.001076 13 H 0.000012 0.000013 0.006559 -0.000168 -0.000175 14 C -0.001076 -0.001814 -0.033324 0.001481 0.001424 15 H -0.000175 -0.000168 -0.000130 0.000013 0.000012 16 C -0.033896 -0.034487 -0.027990 0.001801 0.001924 17 H -0.001033 -0.000774 0.004721 -0.000141 -0.000148 18 C 0.361737 0.355917 0.338708 -0.033062 -0.032581 19 H 0.608702 -0.037915 -0.032581 0.004485 -0.012658 20 H -0.037915 0.588677 -0.033062 -0.012483 0.004485 21 C -0.032581 -0.033062 5.083248 0.355916 0.361737 22 H 0.004485 -0.012483 0.355916 0.588677 -0.037915 23 H -0.012658 0.004485 0.361737 -0.037915 0.608702 Mulliken charges: 1 1 C 0.202473 2 C 0.072353 3 C 0.072353 4 H 0.157793 5 H 0.168710 6 H 0.168710 7 H 0.155619 8 O -0.492201 9 O -0.492201 10 C -0.110030 11 H 0.121699 12 C -0.122854 13 H 0.118185 14 C -0.122854 15 H 0.118185 16 C -0.110030 17 H 0.121699 18 C -0.315909 19 H 0.140917 20 H 0.161190 21 C -0.315910 22 H 0.161190 23 H 0.140916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515884 2 C 0.241063 3 C 0.241062 8 O -0.492201 9 O -0.492201 10 C 0.011669 12 C -0.004669 14 C -0.004670 16 C 0.011669 18 C -0.013803 21 C -0.013803 Electronic spatial extent (au): = 1790.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1191 Y= 0.0000 Z= 0.0192 Tot= 0.1207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4451 YY= -65.7303 ZZ= -60.7484 XY= 0.0000 XZ= -3.3606 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1372 YY= -1.4224 ZZ= 3.5595 XY= 0.0000 XZ= -3.3606 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.6345 YYY= 0.0001 ZZZ= -0.4654 XYY= 5.7064 XXY= -0.0001 XXZ= 3.7057 XZZ= -3.8790 YZZ= 0.0000 YYZ= -4.6276 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1444.1422 YYYY= -463.9727 ZZZZ= -409.5235 XXXY= 0.0002 XXXZ= -47.9109 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -9.4331 ZZZY= 0.0001 XXYY= -345.8490 XXZZ= -295.5318 YYZZ= -140.7170 XXYZ= -0.0001 YYXZ= 1.9269 ZZXY= 0.0001 N-N= 6.115029247907D+02 E-N=-2.387934665819D+03 KE= 4.957302957408D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175413 29.027450 2 O -19.175410 29.027599 3 O -10.296793 15.889656 4 O -10.233285 15.875637 5 O -10.232476 15.888780 6 O -10.181776 15.881969 7 O -10.181584 15.888674 8 O -10.180037 15.881175 9 O -10.180033 15.879541 10 O -10.176144 15.877780 11 O -10.175814 15.885933 12 O -1.091652 2.292700 13 O -1.002228 2.779771 14 O -0.826629 1.431351 15 O -0.764106 1.739466 16 O -0.734896 1.566633 17 O -0.734341 1.471345 18 O -0.645652 1.937183 19 O -0.611086 1.524118 20 O -0.610256 1.650409 21 O -0.584455 1.397150 22 O -0.532136 1.306265 23 O -0.506036 1.163038 24 O -0.497058 0.953087 25 O -0.465139 1.317938 26 O -0.445665 0.906461 27 O -0.444534 1.651618 28 O -0.436449 1.801764 29 O -0.419569 1.386363 30 O -0.406767 1.222691 31 O -0.388912 2.008051 32 O -0.378356 1.216931 33 O -0.364111 1.331162 34 O -0.353688 1.424461 35 O -0.350350 2.469483 36 O -0.335879 1.884758 37 O -0.323435 1.480305 38 O -0.313316 1.358739 39 O -0.302242 1.025825 40 O -0.199158 1.197785 41 O -0.191446 1.964100 42 V -0.016518 1.254519 43 V 0.040516 1.663448 44 V 0.078560 0.966742 45 V 0.102430 1.919046 46 V 0.107705 0.929606 47 V 0.108046 1.531967 48 V 0.122323 1.546497 49 V 0.126600 1.147110 50 V 0.143385 1.023977 51 V 0.146309 1.355569 52 V 0.155763 1.329779 53 V 0.166253 1.356578 54 V 0.166645 1.282573 55 V 0.176812 1.352203 56 V 0.180165 2.117346 57 V 0.198965 1.222716 58 V 0.207844 1.487289 59 V 0.239750 1.276535 60 V 0.245677 1.379899 61 V 0.257286 1.437650 62 V 0.276147 1.699455 63 V 0.327540 1.833812 64 V 0.347855 1.444315 65 V 0.388132 2.451639 66 V 0.426910 1.706759 67 V 0.459222 2.156738 68 V 0.486098 1.590457 69 V 0.492743 1.862037 70 V 0.518043 2.273198 71 V 0.523346 2.309428 72 V 0.540567 1.901977 73 V 0.541924 1.950364 74 V 0.557531 1.941664 75 V 0.573942 2.285664 76 V 0.588173 1.828875 77 V 0.591904 2.394113 78 V 0.605271 2.327948 79 V 0.611755 1.907826 80 V 0.637414 2.278840 81 V 0.642109 2.330988 82 V 0.673065 2.186269 83 V 0.687527 2.475138 84 V 0.689220 2.124563 85 V 0.708027 2.356906 86 V 0.715788 2.075913 87 V 0.742661 2.492404 88 V 0.781130 2.365481 89 V 0.792208 2.512323 90 V 0.800453 2.348816 91 V 0.822161 2.607538 92 V 0.840537 2.550477 93 V 0.852251 2.409184 94 V 0.852465 2.719417 95 V 0.857632 2.839428 96 V 0.872818 2.515368 97 V 0.882675 2.642111 98 V 0.884178 2.648631 99 V 0.902051 2.400704 100 V 0.911581 2.493572 101 V 0.913565 2.560279 102 V 0.936064 2.574367 103 V 0.938765 2.474204 104 V 0.942556 2.553455 105 V 0.956873 2.775754 106 V 1.000919 2.557024 107 V 1.014714 2.807000 108 V 1.053247 2.785269 109 V 1.055814 2.367491 110 V 1.084969 2.338819 111 V 1.141517 3.129446 112 V 1.153576 2.500751 113 V 1.166418 2.589940 114 V 1.181962 2.636856 115 V 1.182038 2.427748 116 V 1.229748 2.501645 117 V 1.272896 2.415574 118 V 1.281788 2.588394 119 V 1.338169 2.390802 120 V 1.384268 2.957622 121 V 1.416046 2.729701 122 V 1.417741 2.526665 123 V 1.452803 2.688244 124 V 1.471797 2.626746 125 V 1.480414 2.589040 126 V 1.508068 2.658241 127 V 1.522879 2.719397 128 V 1.569130 2.868189 129 V 1.580334 2.686746 130 V 1.707634 2.907940 131 V 1.718556 2.980073 132 V 1.721494 3.026554 133 V 1.732742 2.808554 134 V 1.844830 3.136047 135 V 1.856730 2.986600 136 V 1.874858 3.296697 137 V 1.894037 3.366281 138 V 1.908241 3.536064 139 V 1.908408 3.490903 140 V 1.914283 3.339084 141 V 1.926645 3.564465 142 V 1.948759 3.399114 143 V 1.985772 3.297423 144 V 2.014657 3.469115 145 V 2.026267 3.521619 146 V 2.039958 3.764643 147 V 2.052816 3.381142 148 V 2.134130 3.617709 149 V 2.165948 3.417274 150 V 2.182233 3.593262 151 V 2.194894 3.649445 152 V 2.210760 3.491161 153 V 2.227954 3.572007 154 V 2.228912 3.547070 155 V 2.238366 3.528362 156 V 2.245804 3.653933 157 V 2.340324 3.589624 158 V 2.370719 3.649485 159 V 2.385267 3.736653 160 V 2.394140 3.689633 161 V 2.456280 3.859022 162 V 2.497644 3.876842 163 V 2.522639 3.768574 164 V 2.560536 4.224955 165 V 2.582369 4.306764 166 V 2.598507 3.872273 167 V 2.647811 4.240801 168 V 2.669530 4.657744 169 V 2.681706 4.320653 170 V 2.710534 4.248674 171 V 2.711128 4.221600 172 V 2.734512 4.439940 173 V 2.792131 4.777484 174 V 2.832980 4.590288 175 V 2.879204 4.577946 176 V 2.988214 4.849191 177 V 3.101226 4.793838 178 V 3.235165 5.027542 179 V 3.933117 10.583097 180 V 4.006785 10.834182 181 V 4.098880 10.214512 182 V 4.169996 10.252424 183 V 4.222888 10.281847 184 V 4.224105 10.171563 185 V 4.301883 10.215502 186 V 4.365705 10.202442 187 V 4.385841 10.154751 188 V 4.473082 10.500808 189 V 4.688703 10.568180 Total kinetic energy from orbitals= 4.957302957408D+02 1|1| IMPERIAL COLLEGE-CHWS-279|SP|RB3LYP|6-31G(d)|C9H12O2|SB6014|09-No v-2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,-2.715832,-0.000003,0.34 7757|C,0,-1.152958,0.672214,-1.186737|C,0,-1.152956,-0.672208,-1.18674 |H,0,-3.777382,-0.000004,0.067772|H,0,-0.622867,1.448999,-1.694041|H,0 ,-0.622863,-1.448988,-1.694048|H,0,-2.49684,-0.000006,1.42276|O,0,-2.0 80374,-1.166125,-0.25282|O,0,-2.080378,1.166124,-0.252814|C,0,1.744408 ,-1.420526,0.348311|H,0,1.741896,-2.509391,0.368449|C,0,2.415981,-0.73 0895,-0.585977|H,0,2.991216,-1.222933,-1.366852|C,0,2.415975,0.730901, -0.585976|H,0,2.991205,1.222945,-1.366852|C,0,1.7444,1.420526,0.348315 |H,0,1.74188,2.509391,0.368455|C,0,0.940869,0.771356,1.434709|H,0,1.30 9345,1.138065,2.415349|H,0,-0.108556,1.135039,1.351198|C,0,0.940868,-0 .771363,1.434703|H,0,-0.108557,-1.135045,1.351178|H,0,1.309333,-1.1380 8,2.415344||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5215734|RMSD=6. 488e-009|Dipole=-0.0474066,-0.0000006,0.0026703|Quadrupole=-1.0293227, -1.0575013,2.086824,0.0000053,-2.8808834,-0.0000153|PG=C01 [X(C9H12O2) ]||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 14:34:38 2017.