Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6092. 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-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fcl14\Desktop\Yr3 comp lab\exercise_2\exo\TS\energy_DF T.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58824 1.47059 0. C 1.5039 0.8101 0.80497 C 1.50366 3.53916 0.80473 C 0.5881 2.87834 -0.00011 H 0.04863 0.92996 -0.7752 H 0.04837 3.41874 -0.77538 C 3.45632 1.47992 -0.24431 H 3.20406 0.82984 -1.06545 C 3.45631 2.86914 -0.24447 H 3.20401 3.51907 -1.06572 H 1.60895 4.61933 0.71406 H 1.60939 -0.27007 0.71454 C 1.90556 2.95388 2.1432 H 2.87903 3.35833 2.44151 H 1.19051 3.31684 2.89455 C 1.90548 1.3957 2.1434 H 2.87881 0.99125 2.44218 H 1.19012 1.03302 2.89458 O 4.51369 3.32253 0.54073 O 4.51369 1.0267 0.541 C 5.10186 2.17468 1.14531 H 6.18528 2.17466 0.96702 H 4.89758 2.1748 2.22482 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588235 1.470588 0.000000 2 6 0 1.503902 0.810099 0.804965 3 6 0 1.503659 3.539155 0.804725 4 6 0 0.588104 2.878343 -0.000113 5 1 0 0.048625 0.929964 -0.775204 6 1 0 0.048366 3.418743 -0.775383 7 6 0 3.456319 1.479922 -0.244311 8 1 0 3.204058 0.829840 -1.065450 9 6 0 3.456312 2.869143 -0.244470 10 1 0 3.204008 3.519067 -1.065722 11 1 0 1.608947 4.619326 0.714063 12 1 0 1.609393 -0.270071 0.714538 13 6 0 1.905556 2.953880 2.143202 14 1 0 2.879029 3.358332 2.441514 15 1 0 1.190513 3.316836 2.894553 16 6 0 1.905480 1.395703 2.143397 17 1 0 2.878810 0.991250 2.442182 18 1 0 1.190116 1.033016 2.894575 19 8 0 4.513693 3.322534 0.540734 20 8 0 4.513692 1.026696 0.541001 21 6 0 5.101856 2.174679 1.145309 22 1 0 6.185281 2.174659 0.967022 23 1 0 4.897575 2.174801 2.224820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386607 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379513 2.151539 1.088298 2.488779 7 C 2.878486 2.315508 3.025524 3.200292 3.492374 8 H 2.896251 2.527721 3.705307 3.489201 3.170335 9 C 3.200248 3.025373 2.315725 2.878613 3.956567 10 H 3.489169 3.705177 2.527877 2.896378 4.091980 11 H 3.386191 3.811759 1.089070 2.140839 4.273630 12 H 2.140846 1.089070 3.811760 3.386188 2.468889 13 C 2.920412 2.558906 1.515120 2.516979 4.007683 14 H 3.843476 3.326073 2.145558 3.382347 4.924980 15 H 3.485657 3.278463 2.124822 2.989024 4.524178 16 C 2.516921 1.515123 2.558884 2.920331 3.490423 17 H 3.382418 2.145616 3.326278 3.843600 4.285473 18 H 2.988694 2.124764 3.278188 3.485236 3.844594 19 O 4.373936 3.929502 3.029343 3.987489 5.233824 20 O 3.987347 3.029097 3.929669 4.373973 4.656026 21 C 4.709591 3.863054 3.863265 4.709681 5.547326 22 H 5.723441 4.878893 4.879116 5.723540 6.499474 23 H 4.900628 3.923699 3.923875 4.900698 5.836273 6 7 8 9 10 6 H 0.000000 7 C 3.956666 0.000000 8 H 4.092059 1.077270 0.000000 9 C 3.492567 1.389221 2.212780 0.000000 10 H 3.170558 2.212801 2.689227 1.077271 0.000000 11 H 2.468858 3.766580 4.480095 2.719317 2.631050 12 H 4.273642 2.719008 2.630802 3.766360 4.479921 13 C 3.490471 3.205875 4.061170 2.848333 3.507507 14 H 4.285409 3.327964 4.335633 2.790532 3.525926 15 H 3.844908 4.284927 5.091280 3.897145 4.447341 16 C 4.007598 2.848393 3.507592 3.205934 4.061194 17 H 4.925125 2.790979 3.526375 3.328376 4.336012 18 H 4.523702 3.897179 4.447363 4.284928 5.091185 19 O 4.656239 2.264852 3.241681 1.392897 2.081970 20 O 5.233917 1.392899 2.081965 2.264868 3.241719 21 C 5.547478 2.263078 3.209001 2.263091 3.209029 22 H 6.499650 3.065489 3.850607 3.065500 3.850645 23 H 5.836389 2.942224 3.937359 2.942234 3.937371 11 12 13 14 15 11 H 0.000000 12 H 4.889397 0.000000 13 C 2.214526 3.538736 0.000000 14 H 2.487429 4.214229 1.095546 0.000000 15 H 2.574122 4.218273 1.098887 1.748729 0.000000 16 C 3.538739 2.214522 1.558177 2.211014 2.183155 17 H 4.214485 2.487389 2.211002 2.367082 2.909181 18 H 4.218017 2.574178 2.183148 2.909431 2.283820 19 O 3.185791 4.622984 3.083211 2.507264 4.072348 20 O 4.623255 3.185384 3.617107 3.423536 4.671987 21 C 4.285170 4.284818 3.437918 2.832339 4.434296 22 H 5.194537 5.194151 4.506288 3.808741 5.474272 23 H 4.367283 4.366977 3.092863 2.349943 3.936381 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748740 0.000000 19 O 3.617179 3.423921 4.672111 0.000000 20 O 3.083279 2.507705 4.072531 2.295838 0.000000 21 C 3.437994 2.832723 4.434528 1.424436 1.424426 22 H 4.506365 3.809108 5.474530 2.072087 2.072082 23 H 3.092936 2.350202 3.936686 2.073838 2.073827 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.098670 1.800067 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 2.109574 0.704030 -0.726605 2 6 0 1.193907 1.364519 0.078360 3 6 0 1.194150 -1.364537 0.078120 4 6 0 2.109705 -0.703725 -0.726718 5 1 0 2.649184 1.244654 -1.501809 6 1 0 2.649443 -1.244125 -1.501988 7 6 0 -0.758510 0.694696 -0.970916 8 1 0 -0.506249 1.344778 -1.792055 9 6 0 -0.758503 -0.694525 -0.971075 10 1 0 -0.506199 -1.344449 -1.792327 11 1 0 1.088862 -2.444708 -0.012542 12 1 0 1.088416 2.444689 -0.012067 13 6 0 0.792253 -0.779262 1.416597 14 1 0 -0.181220 -1.183714 1.714909 15 1 0 1.507296 -1.142218 2.167948 16 6 0 0.792329 0.778915 1.416792 17 1 0 -0.181001 1.183368 1.715577 18 1 0 1.507693 1.141602 2.167970 19 8 0 -1.815884 -1.147916 -0.185871 20 8 0 -1.815883 1.147922 -0.185604 21 6 0 -2.404047 -0.000061 0.418704 22 1 0 -3.487472 -0.000041 0.240417 23 1 0 -2.199766 -0.000183 1.498215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100587 1.0127517 0.9486927 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986517307880 1.330423363555 -1.373084502876 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 3.986517307880 1.330423363555 -1.373084502876 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 3.986517307880 1.330423363555 -1.373084502876 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986517307880 1.330423363555 -1.373084502876 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256157606361 2.578566905552 0.148078893682 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 2.256157606361 2.578566905552 0.148078893682 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 2.256157606361 2.578566905552 0.148078893682 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256157606361 2.578566905552 0.148078893682 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256616159446 -2.578601535814 0.147625359410 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 2.256616159446 -2.578601535814 0.147625359410 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 2.256616159446 -2.578601535814 0.147625359410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256616159446 -2.578601535814 0.147625359410 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986764526519 -1.329848048677 -1.373298041929 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 3.986764526519 -1.329848048677 -1.373298041929 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 3.986764526519 -1.329848048677 -1.373298041929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986764526519 -1.329848048677 -1.373298041929 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006232555283 2.352054535825 -2.838007759994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.006232555283 2.352054535825 -2.838007759994 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006721401247 -2.351056179514 -2.838346020972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006721401247 -2.351056179514 -2.838346020972 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433375980456 1.312785343327 -1.834765384128 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 C7 Shell 22 SP 3 bf 66 - 69 -1.433375980456 1.312785343327 -1.834765384128 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 C7 Shell 23 SP 1 bf 70 - 73 -1.433375980456 1.312785343327 -1.834765384128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433375980456 1.312785343327 -1.834765384128 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956671621526 2.541262227129 -3.386493211159 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956671621526 2.541262227129 -3.386493211159 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433363083440 -1.312461884728 -1.835065850583 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 28 SP 3 bf 83 - 86 -1.433363083440 -1.312461884728 -1.835065850583 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 29 SP 1 bf 87 - 90 -1.433363083440 -1.312461884728 -1.835065850583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433363083440 -1.312461884728 -1.835065850583 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956577776092 -2.540640312044 -3.387007216667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956577776092 -2.540640312044 -3.387007216667 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057650416950 -4.619828877408 -0.023700991250 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 2.057650416950 -4.619828877408 -0.023700991250 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056808764293 4.619792407651 -0.022803371336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.056808764293 4.619792407651 -0.022803371336 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497141035296 -1.472591977613 2.676980324577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497141035296 -1.472591977613 2.676980324577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497141035296 -1.472591977613 2.676980324577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497141035296 -1.472591977613 2.676980324577 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342456428848 -2.236895259521 3.240708306730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.342456428848 -2.236895259521 3.240708306730 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.848376392036 -2.158479586303 4.096827944246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.848376392036 -2.158479586303 4.096827944246 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497285025813 1.471935818930 2.677348821172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.497285025813 1.471935818930 2.677348821172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.497285025813 1.471935818930 2.677348821172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497285025813 1.471935818930 2.677348821172 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342042014723 2.236241454510 3.241970643787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.342042014723 2.236241454510 3.241970643787 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849127157571 2.157314750409 4.096869518221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.849127157571 2.157314750409 4.096869518221 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431523699605 -2.169246453857 -0.351245332136 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431523699605 -2.169246453857 -0.351245332136 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431523699605 -2.169246453857 -0.351245332136 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431523699605 -2.169246453857 -0.351245332136 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431521262755 2.169258611614 -0.350740775259 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.431521262755 2.169258611614 -0.350740775259 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.431521262755 2.169258611614 -0.350740775259 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431521262755 2.169258611614 -0.350740775259 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542990417554 -0.000114723428 0.791235844653 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542990417554 -0.000114723428 0.791235844653 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542990417554 -0.000114723428 0.791235844653 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542990417554 -0.000114723428 0.791235844653 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590366953071 -0.000076670713 0.454322241599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.590366953071 -0.000076670713 0.454322241599 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.156955273431 -0.000345318699 2.831215992090 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 -4.156955273431 -0.000345318699 2.831215992090 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348363007 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00081 -0.00085 0.00019 0.00040 0.00110 7 3PX -0.00033 0.00032 -0.00024 0.00002 -0.00054 8 3PY -0.00027 -0.00001 -0.00025 0.00018 -0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00080 0.00082 -0.00079 0.00149 -0.00368 22 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 23 3PY 0.00038 -0.00031 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00006 -0.00079 0.00147 0.00369 37 3PX 0.00004 0.00012 0.00019 -0.00090 -0.00076 38 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 39 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 49 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00008 0.00019 0.00041 -0.00110 52 3PX 0.00046 0.00001 -0.00024 0.00002 0.00054 53 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70399 -0.70041 66 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 67 2PX 0.00014 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174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 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 -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 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 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16572 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49499 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65431 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26763 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00968 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32146 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28728 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 0.367132 -0.051752 2 C 0.553401 4.999289 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999247 0.553435 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553435 4.906196 -0.051750 0.367130 5 H 0.367132 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 C -0.022839 -0.006324 0.109649 -0.016884 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 16 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016904 -0.004215 -0.022839 0.002107 0.007379 -0.042416 2 C 0.109667 -0.018631 -0.006324 0.001041 0.000137 0.361915 3 C -0.006325 0.001041 0.109649 -0.018621 0.361913 0.000137 4 C -0.022830 0.002106 -0.016884 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923714 0.381034 0.490221 -0.042177 0.001099 -0.008905 8 H 0.381034 0.540700 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490221 -0.042178 4.923717 0.381031 -0.008899 0.001100 10 H -0.042177 -0.000192 0.381031 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008899 -0.000379 0.613633 -0.000004 12 H -0.008905 -0.000381 0.001100 -0.000034 -0.000004 0.613631 13 C -0.014419 0.000286 -0.004115 0.000460 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010515 0.000523 -0.000664 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004126 0.000462 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010500 0.000522 0.000554 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039178 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230648 -0.036732 -0.039177 0.002500 -0.000011 0.000524 21 C -0.058176 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003983 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003494 -0.005866 2 C -0.033020 0.001387 0.002385 0.374473 -0.033811 -0.039439 3 C 0.374478 -0.033822 -0.039429 -0.033027 0.001390 0.002383 4 C -0.023519 0.003492 -0.005860 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004126 -0.010500 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004115 -0.010515 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000664 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000655 13 C 5.060601 0.352741 0.375817 0.333679 -0.027677 -0.034060 14 H 0.352741 0.605954 -0.042571 -0.027675 -0.012412 0.004406 15 H 0.375817 -0.042571 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352752 0.375820 17 H -0.027677 -0.012412 0.004404 0.352752 0.605941 -0.042566 18 H -0.034060 0.004406 -0.012447 0.375820 -0.042566 0.602093 19 O -0.004502 0.013086 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004492 0.013071 0.000029 21 C -0.000449 -0.000292 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 23 H 0.000523 -0.001806 0.000088 0.000521 -0.001802 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C -0.000389 -0.010800 0.000260 -0.000074 0.000715 3 C -0.010793 -0.000388 0.000260 -0.000074 0.000715 4 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230648 -0.058176 0.003982 0.004888 8 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 9 C 0.230651 -0.039177 -0.058174 0.003983 0.004888 10 H -0.036732 0.002500 0.005649 0.000081 -0.000394 11 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004502 0.000320 -0.000449 0.000065 0.000523 14 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 17 H 0.000123 0.013071 -0.000291 0.000259 -0.001802 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190558 -0.042487 0.255653 -0.035468 -0.050948 20 O -0.042487 8.190572 0.255656 -0.035469 -0.050950 21 C 0.255653 0.255656 4.669071 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618286 -0.072752 23 H -0.050948 -0.050950 0.360618 -0.072752 0.665555 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 C 0.074773 10 H 0.168164 11 H 0.122802 12 H 0.122809 13 C -0.285535 14 H 0.146546 15 H 0.146374 16 C -0.285516 17 H 0.146531 18 H 0.146382 19 O -0.473950 20 O -0.473952 21 C 0.199142 22 H 0.150538 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005173 7 C 0.242937 9 C 0.242937 13 C 0.007385 16 C 0.007397 19 O -0.473950 20 O -0.473952 21 C 0.490231 Electronic spatial extent (au): = 1462.8657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= -2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= -2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= 0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3309 YYYY= -454.0200 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= -25.2473 YYYX= -0.0023 YYYZ= -0.0012 ZZZX= 1.4231 ZZZY= 0.0021 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= -0.0020 YYXZ= -2.4753 ZZXY= -0.0009 N-N= 6.505348363007D+02 E-N=-2.466038171433D+03 KE= 4.958567416647D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176830 29.026283 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400527 15 O -0.765909 1.721684 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756536 20 O -0.603989 1.457205 21 O -0.584677 1.408521 22 O -0.532375 1.336077 23 O -0.511542 1.178825 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573917 27 O -0.443553 1.143041 28 O -0.441043 1.573747 29 O -0.405580 1.357447 30 O -0.397903 1.212974 31 O -0.389635 1.719104 32 O -0.384147 1.292320 33 O -0.373292 1.575204 34 O -0.355257 2.366481 35 O -0.348819 1.413678 36 O -0.328580 1.796959 37 O -0.319425 1.470150 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940084 45 V 0.112325 0.984516 46 V 0.119134 1.770353 47 V 0.122466 1.842671 48 V 0.123157 0.999982 49 V 0.135170 1.073435 50 V 0.144243 1.535423 51 V 0.145258 1.041200 52 V 0.163943 1.653374 53 V 0.171442 1.388374 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353391 57 V 0.203001 1.219661 58 V 0.228888 1.314352 59 V 0.236117 1.143585 60 V 0.242721 1.412684 61 V 0.249115 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752307 65 V 0.370134 2.525634 66 V 0.432158 1.929584 67 V 0.473980 1.814296 68 V 0.477971 1.842660 69 V 0.491401 1.616045 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522550 73 V 0.547871 1.755757 74 V 0.548668 2.108102 75 V 0.568907 2.371584 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618225 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521670 82 V 0.678634 2.532045 83 V 0.712831 2.399498 84 V 0.722926 2.418487 85 V 0.740942 2.512551 86 V 0.751900 2.579567 87 V 0.775363 2.174653 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532985 91 V 0.828473 2.500811 92 V 0.842111 2.285814 93 V 0.854432 2.766059 94 V 0.864505 2.706409 95 V 0.880606 2.597065 96 V 0.884448 2.489277 97 V 0.885198 2.710958 98 V 0.887089 2.868299 99 V 0.898056 2.577239 100 V 0.913856 2.700554 101 V 0.937165 2.656042 102 V 0.940304 2.589414 103 V 0.951236 2.714934 104 V 1.007936 2.256276 105 V 1.014390 2.336378 106 V 1.022948 2.836205 107 V 1.027251 2.464856 108 V 1.092088 3.076118 109 V 1.099205 2.654193 110 V 1.114140 2.823579 111 V 1.149206 2.616013 112 V 1.151875 2.999891 113 V 1.189465 2.470871 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851770 119 V 1.398333 2.557558 120 V 1.427038 2.655113 121 V 1.432163 2.569740 122 V 1.438600 2.643862 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848132 128 V 1.661094 2.867851 129 V 1.720443 2.847292 130 V 1.723417 2.956501 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080342 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243954 138 V 1.935620 3.247706 139 V 1.958247 3.419419 140 V 1.976522 3.549612 141 V 1.978382 3.699139 142 V 1.981014 3.551942 143 V 2.000535 3.502409 144 V 2.019366 3.666493 145 V 2.041610 3.521294 146 V 2.088900 3.490912 147 V 2.120238 3.689763 148 V 2.140827 3.517958 149 V 2.160188 3.640535 150 V 2.230130 3.506002 151 V 2.254876 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680237 155 V 2.309614 3.817479 156 V 2.318551 3.601922 157 V 2.371170 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771405 161 V 2.451442 3.854183 162 V 2.484078 3.927509 163 V 2.522245 3.909229 164 V 2.545379 4.007366 165 V 2.598900 4.362536 166 V 2.627405 4.427866 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765918 4.303028 173 V 2.803898 4.577678 174 V 2.866865 4.485887 175 V 2.879954 4.651926 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838726 179 V 4.006223 10.862465 180 V 4.105777 10.794559 181 V 4.127666 10.147716 182 V 4.252022 10.394602 183 V 4.268090 10.250246 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567416647D+02 1|1| IMPERIAL COLLEGE-CHWS-287|SP|RB3LYP|6-31G(d)|C9H12O2|FCL14|09-Mar -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,0.58823529,1.47058821,0.| C,0,1.50390229,0.81009921,0.804965|C,0,1.50365929,3.53915521,0.804725| C,0,0.58810429,2.87834321,-0.000113|H,0,0.04862529,0.92996421,-0.77520 4|H,0,0.04836629,3.41874321,-0.775383|C,0,3.45631929,1.47992221,-0.244 311|H,0,3.20405829,0.82984021,-1.06545|C,0,3.45631229,2.86914321,-0.24 447|H,0,3.20400829,3.51906721,-1.065722|H,0,1.60894729,4.61932621,0.71 4063|H,0,1.60939329,-0.27007079,0.714538|C,0,1.90555629,2.95388021,2.1 43202|H,0,2.87902929,3.35833221,2.441514|H,0,1.19051329,3.31683621,2.8 94553|C,0,1.90548029,1.39570321,2.143397|H,0,2.87881029,0.99125021,2.4 42182|H,0,1.19011629,1.03301621,2.894575|O,0,4.51369329,3.32253421,0.5 40734|O,0,4.51369229,1.02669621,0.541001|C,0,5.10185629,2.17467921,1.1 45309|H,0,6.18528129,2.17465921,0.967022|H,0,4.89757529,2.17480121,2.2 2482||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.929e-00 9|Dipole=0.1144812,-0.0000256,-0.0984858|Quadrupole=-1.1818684,-1.3270 02,2.5088704,-0.0000424,1.927478,0.0004817|PG=C01 [X(C9H12O2)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 11:30:56 2017.