Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17320. 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 02-Nov-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\exoorbitalsjir15.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 -2.78547 1.07557 -0.37133 C -1.6658 1.38513 0.52502 C -1.00341 0.40359 1.1596 C -2.98903 -0.18034 -0.80329 H -3.43189 1.88764 -0.69743 H -1.39138 2.42717 0.67403 H -0.18018 0.63029 1.83289 H -3.79515 -0.40705 -1.49792 C -2.0452 -1.28977 -0.396 H -2.55405 -2.2609 -0.41231 H -1.23132 -1.35472 -1.13744 C -1.43695 -1.03613 0.99398 H -0.59649 -1.71968 1.16054 H -2.18161 -1.27083 1.77421 C 2.49502 -0.94819 0.3751 C 1.97362 0.43175 -1.27601 C 2.48819 1.16277 -0.2914 H 3.48985 -1.38782 0.18347 H 1.65716 0.67641 -2.27731 H 2.73893 2.20863 -0.21349 H 1.93642 -1.53875 1.10417 O 2.65176 0.3868 0.85227 O 1.76747 -0.87638 -0.85071 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785470 1.075574 -0.371327 2 6 0 -1.665804 1.385130 0.525018 3 6 0 -1.003407 0.403589 1.159602 4 6 0 -2.989025 -0.180344 -0.803289 5 1 0 -3.431888 1.887635 -0.697432 6 1 0 -1.391382 2.427171 0.674029 7 1 0 -0.180180 0.630288 1.832886 8 1 0 -3.795154 -0.407051 -1.497923 9 6 0 -2.045201 -1.289773 -0.395995 10 1 0 -2.554053 -2.260903 -0.412309 11 1 0 -1.231324 -1.354722 -1.137435 12 6 0 -1.436948 -1.036130 0.993983 13 1 0 -0.596487 -1.719684 1.160535 14 1 0 -2.181610 -1.270825 1.774205 15 6 0 2.495016 -0.948190 0.375104 16 6 0 1.973622 0.431750 -1.276013 17 6 0 2.488194 1.162768 -0.291395 18 1 0 3.489853 -1.387819 0.183466 19 1 0 1.657158 0.676413 -2.277307 20 1 0 2.738934 2.208634 -0.213489 21 1 0 1.936424 -1.538745 1.104166 22 8 0 2.651763 0.386800 0.852273 23 8 0 1.767467 -0.876380 -0.850713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467280 0.000000 3 C 2.443574 1.343462 0.000000 4 C 1.343635 2.442544 2.852472 0.000000 5 H 1.087954 2.205889 3.398307 2.117515 0.000000 6 H 2.205236 1.087824 2.116882 3.396184 2.517076 7 H 3.441565 2.118345 1.087385 3.936515 4.307788 8 H 2.118220 3.440688 3.938709 1.088006 2.457302 9 C 2.478603 2.854350 2.524419 1.512457 3.479898 10 H 3.344744 3.867961 3.460480 2.161201 4.249971 11 H 2.984733 3.234086 2.901721 2.140171 3.943217 12 C 2.853397 2.476853 1.512673 2.524183 3.922891 13 H 3.866745 3.344726 2.161914 3.456937 4.950181 14 H 3.236285 2.980037 2.137653 2.912824 4.200959 15 C 5.704061 4.772764 3.831672 5.661528 6.657359 16 C 4.886913 4.171099 3.846520 5.022548 5.627957 17 C 5.274990 4.239301 3.856556 5.662677 5.978099 18 H 6.764302 5.864018 4.934711 6.663898 7.708118 19 H 4.850673 4.404246 4.354926 4.949119 5.464563 20 H 5.641611 4.541505 4.375921 6.234147 6.198087 21 H 5.595358 4.675522 3.523967 5.453777 6.618505 22 O 5.615613 4.443551 3.668106 5.906016 6.454835 23 O 4.976864 4.335252 3.654782 4.807383 5.890379 6 7 8 9 10 6 H 0.000000 7 H 2.457386 0.000000 8 H 4.304452 5.023783 0.000000 9 C 3.922767 3.483224 2.248506 0.000000 10 H 4.950755 4.362930 2.481060 1.096490 0.000000 11 H 4.196395 3.723973 2.757038 1.102881 1.759711 12 C 3.478347 2.249483 3.488047 1.538293 2.173856 13 H 4.250289 2.479463 4.361407 2.169420 2.568817 14 H 3.938277 2.761050 3.749193 2.174565 2.428953 15 C 5.156211 3.431238 6.585385 4.617883 5.276015 16 C 4.371226 3.787286 5.833662 4.459710 5.338184 17 C 4.193074 3.452003 6.587906 5.155344 6.095933 18 H 6.214600 4.501387 7.540577 5.566167 6.135636 19 H 4.590113 4.502402 5.613291 4.594854 5.462631 20 H 4.230243 3.898725 7.154431 5.929596 6.930512 21 H 5.194978 3.117010 6.395513 4.262137 4.794329 22 O 4.532318 3.006791 6.907703 5.141064 5.975786 23 O 4.818362 3.642126 5.619778 3.861878 4.559017 11 12 13 14 15 11 H 0.000000 12 C 2.164884 0.000000 13 H 2.411821 1.096066 0.000000 14 H 3.063940 1.103789 1.758033 0.000000 15 C 4.042110 3.981342 3.281691 4.892076 0.000000 16 C 3.671834 4.351958 4.143778 5.428494 2.214108 17 C 4.570378 4.679112 4.464514 5.656514 2.213687 18 H 4.902590 5.005396 4.214614 5.891488 1.104400 19 H 3.710545 4.817430 4.758041 5.911229 3.221277 20 H 5.414253 5.424433 5.333353 6.345811 3.220478 21 H 3.885005 3.412389 2.539991 4.180782 1.091930 22 O 4.697893 4.331555 3.883739 5.192222 1.426344 23 O 3.050208 3.700905 3.216296 4.758255 1.427274 16 17 18 19 20 16 C 0.000000 17 C 1.329904 0.000000 18 H 2.782062 2.781062 0.000000 19 H 1.078239 2.207036 3.698003 0.000000 20 H 2.207255 1.078321 3.695393 2.788778 0.000000 21 H 3.090224 3.090342 1.812073 4.052070 4.052541 22 O 2.234166 1.391710 2.073396 3.296572 2.112469 23 O 1.390893 2.233922 2.073092 2.111517 3.296531 21 22 23 21 H 0.000000 22 O 2.069513 0.000000 23 O 2.070948 2.297339 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 2.785470 1.075574 0.371327 2 6 0 1.665804 1.385130 -0.525018 3 6 0 1.003407 0.403589 -1.159602 4 6 0 2.989025 -0.180344 0.803289 5 1 0 3.431888 1.887635 0.697432 6 1 0 1.391382 2.427171 -0.674029 7 1 0 0.180180 0.630288 -1.832886 8 1 0 3.795154 -0.407051 1.497923 9 6 0 2.045201 -1.289773 0.395995 10 1 0 2.554053 -2.260903 0.412309 11 1 0 1.231324 -1.354722 1.137435 12 6 0 1.436948 -1.036130 -0.993983 13 1 0 0.596487 -1.719684 -1.160535 14 1 0 2.181610 -1.270825 -1.774205 15 6 0 -2.495016 -0.948190 -0.375104 16 6 0 -1.973622 0.431750 1.276013 17 6 0 -2.488194 1.162768 0.291395 18 1 0 -3.489853 -1.387819 -0.183466 19 1 0 -1.657158 0.676413 2.277307 20 1 0 -2.738934 2.208634 0.213489 21 1 0 -1.936424 -1.538745 -1.104166 22 8 0 -2.651763 0.386800 -0.852273 23 8 0 -1.767467 -0.876380 0.850713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9855070 0.5921266 0.5650472 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 5.263775358257 2.032540211198 0.701706335746 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 5.263775358257 2.032540211198 0.701706335746 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 5.263775358257 2.032540211198 0.701706335746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 5.263775358257 2.032540211198 0.701706335746 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.147913277583 2.617516344991 -0.992140234835 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 3.147913277583 2.617516344991 -0.992140234835 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 3.147913277583 2.617516344991 -0.992140234835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.147913277583 2.617516344991 -0.992140234835 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.896164294095 0.762672708797 -2.191330203146 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 1.896164294095 0.762672708797 -2.191330203146 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 1.896164294095 0.762672708797 -2.191330203146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.896164294095 0.762672708797 -2.191330203146 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.648438481594 -0.340800867072 1.517996215560 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 5.648438481594 -0.340800867072 1.517996215560 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 5.648438481594 -0.340800867072 1.517996215560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.648438481594 -0.340800867072 1.517996215560 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 6.485328397120 3.567113063403 1.317955476311 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 6.485328397120 3.567113063403 1.317955476311 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.629330918824 4.586688471632 -1.273730215623 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 2.629330918824 4.586688471632 -1.273730215623 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.340490733274 1.191071785600 -3.463652572800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.340490733274 1.191071785600 -3.463652572800 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 7.171801504995 -0.769215060599 2.830664238150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 7.171801504995 -0.769215060599 2.830664238150 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.864869533597 -2.437317781102 0.748322099992 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 26 SP 3 bf 70 - 73 3.864869533597 -2.437317781102 0.748322099992 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 27 SP 1 bf 74 - 77 3.864869533597 -2.437317781102 0.748322099992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.864869533597 -2.437317781102 0.748322099992 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.826460394185 -4.272487552799 0.779151092124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.826460394185 -4.272487552799 0.779151092124 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.326864893624 -2.560053552096 2.149440643959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.326864893624 -2.560053552096 2.149440643959 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.715437960175 -1.958001937007 -1.878355650744 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 34 SP 3 bf 89 - 92 2.715437960175 -1.958001937007 -1.878355650744 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 35 SP 1 bf 93 - 96 2.715437960175 -1.958001937007 -1.878355650744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.715437960175 -1.958001937007 -1.878355650744 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.127196801457 -3.249731740749 -2.193093317628 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.127196801457 -3.249731740749 -2.193093317628 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.122645186859 -2.401511258986 -3.352761553596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.122645186859 -2.401511258986 -3.352761553596 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.714897158614 -1.791819171541 -0.708843831350 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.714897158614 -1.791819171541 -0.708843831350 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.714897158614 -1.791819171541 -0.708843831350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.714897158614 -1.791819171541 -0.708843831350 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.729605203777 0.815889475209 2.411315112002 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 -3.729605203777 0.815889475209 2.411315112002 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 -3.729605203777 0.815889475209 2.411315112002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.729605203777 0.815889475209 2.411315112002 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.702005313072 2.197313326050 0.550656746492 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.702005313072 2.197313326050 0.550656746492 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.702005313072 2.197313326050 0.550656746492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.702005313072 2.197313326050 0.550656746492 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.594866663354 -2.622597518530 -0.346700494696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.594866663354 -2.622597518530 -0.346700494696 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -3.131574897345 1.278235519991 4.303486550503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -3.131574897345 1.278235519991 4.303486550503 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -5.175835177310 4.173713653647 0.403435742384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -5.175835177310 4.173713653647 0.403435742384 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -3.659311296042 -2.907806423370 -2.086571345244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -3.659311296042 -2.907806423370 -2.086571345244 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -5.011105976109 0.730946328539 -1.610562560453 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 O22 Shell 62 SP 3 bf 161 - 164 -5.011105976109 0.730946328539 -1.610562560453 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 O22 Shell 63 SP 1 bf 165 - 168 -5.011105976109 0.730946328539 -1.610562560453 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -5.011105976109 0.730946328539 -1.610562560453 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.340028795805 -1.656117984075 1.607614587686 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 O23 Shell 66 SP 3 bf 176 - 179 -3.340028795805 -1.656117984075 1.607614587686 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 O23 Shell 67 SP 1 bf 180 - 183 -3.340028795805 -1.656117984075 1.607614587686 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.340028795805 -1.656117984075 1.607614587686 0.8000000000D+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 590.1485761609 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= 1.43D-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=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) = -500.530573317 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0094 ********************************************************************** 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 -- -19.17864 -19.17825 -10.29371 -10.23499 -10.23405 Alpha occ. eigenvalues -- -10.18008 -10.17859 -10.17713 -10.17577 -10.17464 Alpha occ. eigenvalues -- -10.17352 -1.11063 -1.01436 -0.82571 -0.76934 Alpha occ. eigenvalues -- -0.73011 -0.72912 -0.65089 -0.61265 -0.60741 Alpha occ. eigenvalues -- -0.57754 -0.53997 -0.50856 -0.49532 -0.47827 Alpha occ. eigenvalues -- -0.45209 -0.44172 -0.43189 -0.40910 -0.40492 Alpha occ. eigenvalues -- -0.38928 -0.38145 -0.37099 -0.35896 -0.35240 Alpha occ. eigenvalues -- -0.33606 -0.32344 -0.30794 -0.29440 -0.20081 Alpha occ. eigenvalues -- -0.19790 Alpha virt. eigenvalues -- -0.01253 0.03689 0.07816 0.09433 0.11499 Alpha virt. eigenvalues -- 0.11750 0.12712 0.13911 0.14488 0.14819 Alpha virt. eigenvalues -- 0.15719 0.16609 0.17246 0.17957 0.19194 Alpha virt. eigenvalues -- 0.20100 0.21335 0.23079 0.23949 0.26265 Alpha virt. eigenvalues -- 0.27643 0.32533 0.34696 0.39203 0.41199 Alpha virt. eigenvalues -- 0.45885 0.47462 0.48813 0.49736 0.53308 Alpha virt. eigenvalues -- 0.54286 0.54775 0.55776 0.57296 0.58373 Alpha virt. eigenvalues -- 0.59505 0.59831 0.61020 0.62648 0.63664 Alpha virt. eigenvalues -- 0.64147 0.65820 0.66176 0.67811 0.70637 Alpha virt. eigenvalues -- 0.72440 0.73912 0.76121 0.80454 0.80808 Alpha virt. eigenvalues -- 0.82877 0.83907 0.84167 0.85311 0.86874 Alpha virt. eigenvalues -- 0.86974 0.87408 0.88130 0.90038 0.91430 Alpha virt. eigenvalues -- 0.92110 0.94906 0.97314 1.00160 1.00867 Alpha virt. eigenvalues -- 1.03363 1.03802 1.05953 1.07010 1.07917 Alpha virt. eigenvalues -- 1.09953 1.11373 1.16188 1.17909 1.22087 Alpha virt. eigenvalues -- 1.26692 1.27668 1.34648 1.39376 1.39926 Alpha virt. eigenvalues -- 1.42156 1.44345 1.46923 1.51198 1.52424 Alpha virt. eigenvalues -- 1.52772 1.56899 1.58072 1.61690 1.68087 Alpha virt. eigenvalues -- 1.71229 1.72529 1.74608 1.84847 1.86304 Alpha virt. eigenvalues -- 1.87626 1.91058 1.91431 1.93605 1.94078 Alpha virt. eigenvalues -- 1.95390 1.98119 2.00540 2.01164 2.04353 Alpha virt. eigenvalues -- 2.05976 2.09255 2.13762 2.18501 2.19409 Alpha virt. eigenvalues -- 2.19546 2.23305 2.24272 2.25936 2.27860 Alpha virt. eigenvalues -- 2.33394 2.38084 2.39462 2.39809 2.42331 Alpha virt. eigenvalues -- 2.51376 2.52937 2.53486 2.56196 2.58346 Alpha virt. eigenvalues -- 2.61470 2.68600 2.69818 2.70309 2.70745 Alpha virt. eigenvalues -- 2.73150 2.75392 2.87334 2.90377 2.95160 Alpha virt. eigenvalues -- 3.10304 3.17732 3.91402 4.03823 4.10799 Alpha virt. eigenvalues -- 4.14649 4.18141 4.18230 4.30366 4.33772 Alpha virt. eigenvalues -- 4.39038 4.39729 4.60926 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17864 -19.17825 -10.29371 -10.23499 -10.23405 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00002 0.00000 0.00001 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 4 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00023 -0.00013 -0.00023 0.00013 -0.00008 7 3PX 0.00003 0.00002 0.00005 0.00005 0.00004 8 3PY 0.00017 0.00008 0.00013 -0.00018 -0.00004 9 3PZ 0.00000 -0.00002 0.00007 0.00005 0.00005 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00001 0.00000 -0.00001 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00000 0.00000 -0.00001 0.00001 17 2S -0.00002 -0.00001 -0.00003 0.00002 0.00001 18 2PX 0.00001 0.00001 -0.00002 0.00003 -0.00001 19 2PY 0.00000 0.00000 -0.00001 0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 21 3S 0.00028 0.00015 0.00046 -0.00044 -0.00007 22 3PX -0.00005 0.00001 0.00001 0.00021 0.00016 23 3PY -0.00018 -0.00022 -0.00022 0.00022 -0.00007 24 3PZ -0.00003 0.00004 -0.00011 0.00014 0.00008 25 4XX -0.00001 -0.00001 0.00000 -0.00003 0.00001 26 4YY 0.00000 0.00001 0.00001 -0.00001 0.00001 27 4ZZ -0.00001 -0.00001 0.00001 0.00000 0.00001 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00001 29 4XZ 0.00001 0.00000 0.00001 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00002 0.00001 0.00000 31 3 C 1S 0.00000 -0.00001 -0.00001 -0.00008 0.00002 32 2S 0.00000 -0.00001 0.00000 -0.00010 0.00005 33 2PX 0.00000 0.00002 0.00005 0.00008 0.00002 34 2PY -0.00001 -0.00002 0.00003 -0.00002 -0.00003 35 2PZ 0.00001 0.00003 -0.00002 -0.00008 0.00000 36 3S -0.00015 0.00004 -0.00017 0.00083 -0.00037 37 3PX -0.00012 -0.00030 -0.00027 -0.00009 -0.00015 38 3PY -0.00011 0.00013 -0.00031 0.00026 0.00034 39 3PZ -0.00008 -0.00030 -0.00013 0.00037 -0.00001 40 4XX 0.00001 -0.00002 -0.00002 -0.00008 0.00003 41 4YY 0.00001 -0.00003 -0.00002 -0.00006 0.00001 42 4ZZ 0.00000 -0.00003 -0.00002 -0.00006 0.00004 43 4XY 0.00000 0.00000 -0.00003 0.00002 0.00001 44 4XZ -0.00001 -0.00001 0.00000 0.00003 0.00000 45 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 47 2S -0.00001 0.00000 -0.00003 0.00001 -0.00001 48 2PX 0.00002 0.00000 0.00000 -0.00001 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00013 0.00007 0.00025 -0.00011 0.00005 52 3PX 0.00000 -0.00002 -0.00012 0.00002 -0.00004 53 3PY 0.00014 0.00007 0.00005 -0.00018 -0.00004 54 3PZ -0.00008 -0.00002 -0.00015 0.00006 -0.00001 55 4XX -0.00002 0.00000 -0.00001 0.00001 0.00000 56 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00000 -0.00001 0.00001 0.00000 58 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 62 2S -0.00004 -0.00001 -0.00003 0.00001 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 64 2S 0.00004 0.00010 0.00005 -0.00002 0.00007 65 7 H 1S -0.00001 0.00005 -0.00006 -0.00007 -0.00008 66 2S -0.00002 -0.00047 -0.00001 0.00000 0.00014 67 8 H 1S 0.00001 0.00000 0.00001 -0.00001 0.00000 68 2S 0.00002 0.00001 0.00006 -0.00003 0.00000 69 9 C 1S -0.00002 0.00000 0.00001 0.00001 0.00000 70 2S -0.00008 0.00000 0.00004 0.00001 0.00000 71 2PX 0.00001 0.00000 0.00000 0.00000 0.00001 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00001 73 2PZ -0.00005 0.00000 -0.00001 0.00000 0.00000 74 3S 0.00061 -0.00002 -0.00034 -0.00001 0.00000 75 3PX -0.00019 0.00003 0.00002 -0.00012 -0.00008 76 3PY 0.00002 0.00000 -0.00011 -0.00002 -0.00008 77 3PZ 0.00027 0.00004 0.00020 -0.00011 0.00005 78 4XX -0.00003 0.00000 0.00001 0.00002 0.00000 79 4YY -0.00005 0.00000 0.00000 0.00000 -0.00001 80 4ZZ -0.00006 0.00000 -0.00001 0.00001 -0.00001 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 10 H 1S -0.00002 0.00000 0.00001 0.00001 0.00000 85 2S -0.00002 0.00001 -0.00002 0.00001 -0.00001 86 11 H 1S 0.00007 0.00001 0.00003 -0.00002 0.00002 87 2S -0.00056 -0.00003 -0.00010 0.00006 -0.00011 88 12 C 1S 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0.00000 0.00163 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07563 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04171 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ -0.00001 0.00001 0.00000 0.00001 0.00000 180 3S -0.00024 -0.00002 -0.00006 -0.00001 -0.04081 181 3PX -0.00008 0.00000 0.00000 0.00004 0.00000 182 3PY -0.00011 0.00002 0.00000 0.00000 0.00000 183 3PZ -0.00016 0.00006 -0.00004 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00040 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00049 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00052 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 177 178 179 180 176 2S 0.50651 177 2PX 0.00000 0.76847 178 2PY 0.00000 0.00000 0.62926 179 2PZ 0.00000 0.00000 0.00000 0.62967 180 3S 0.45074 0.00000 0.00000 0.00000 0.74159 181 3PX 0.00000 0.26631 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.19157 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.18785 0.00000 184 4XX -0.00515 0.00000 0.00000 0.00000 -0.00944 185 4YY -0.00223 0.00000 0.00000 0.00000 -0.00576 186 4ZZ -0.00112 0.00000 0.00000 0.00000 -0.00346 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.37464 182 3PY 0.00000 0.23679 183 3PZ 0.00000 0.00000 0.22887 184 4XX 0.00000 0.00000 0.00000 0.00149 185 4YY 0.00000 0.00000 0.00000 -0.00012 0.00196 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00009 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00131 187 4XY 0.00000 0.00143 188 4XZ 0.00000 0.00000 0.00090 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70844 3 2PX 0.67108 4 2PY 0.76070 5 2PZ 0.63842 6 3S 0.50257 7 3PX 0.29768 8 3PY 0.19231 9 3PZ 0.34454 10 4XX -0.00585 11 4YY 0.00598 12 4ZZ -0.01421 13 4XY 0.01148 14 4XZ 0.00494 15 4YZ 0.00706 16 2 C 1S 1.99183 17 2S 0.70846 18 2PX 0.66993 19 2PY 0.75330 20 2PZ 0.64787 21 3S 0.50232 22 3PX 0.29031 23 3PY 0.21280 24 3PZ 0.33443 25 4XX -0.00873 26 4YY 0.01321 27 4ZZ -0.01354 28 4XY 0.00759 29 4XZ 0.00551 30 4YZ 0.00541 31 3 C 1S 1.99188 32 2S 0.70878 33 2PX 0.67130 34 2PY 0.73393 35 2PZ 0.64204 36 3S 0.53193 37 3PX 0.30643 38 3PY 0.17406 39 3PZ 0.34812 40 4XX -0.00409 41 4YY 0.00037 42 4ZZ -0.01018 43 4XY 0.00873 44 4XZ 0.00677 45 4YZ 0.00719 46 4 C 1S 1.99186 47 2S 0.70788 48 2PX 0.66645 49 2PY 0.74910 50 2PZ 0.63139 51 3S 0.53343 52 3PX 0.28531 53 3PY 0.19747 54 3PZ 0.35370 55 4XX -0.00427 56 4YY 0.00018 57 4ZZ -0.01099 58 4XY 0.00954 59 4XZ 0.00672 60 4YZ 0.00744 61 5 H 1S 0.53369 62 2S 0.34682 63 6 H 1S 0.53378 64 2S 0.34754 65 7 H 1S 0.53147 66 2S 0.33432 67 8 H 1S 0.53248 68 2S 0.34415 69 9 C 1S 1.99209 70 2S 0.68015 71 2PX 0.70810 72 2PY 0.70845 73 2PZ 0.69641 74 3S 0.59829 75 3PX 0.30098 76 3PY 0.30533 77 3PZ 0.28357 78 4XX -0.00160 79 4YY 0.00422 80 4ZZ -0.00140 81 4XY 0.00950 82 4XZ 0.01187 83 4YZ 0.00443 84 10 H 1S 0.53088 85 2S 0.33376 86 11 H 1S 0.52422 87 2S 0.31539 88 12 C 1S 1.99210 89 2S 0.68066 90 2PX 0.71210 91 2PY 0.70151 92 2PZ 0.69749 93 3S 0.59886 94 3PX 0.31327 95 3PY 0.29224 96 3PZ 0.28544 97 4XX 0.00117 98 4YY -0.00011 99 4ZZ -0.00056 100 4XY 0.01023 101 4XZ 0.01028 102 4YZ 0.00601 103 13 H 1S 0.53229 104 2S 0.33133 105 14 H 1S 0.52613 106 2S 0.32827 107 15 C 1S 1.99196 108 2S 0.71059 109 2PX 0.73311 110 2PY 0.62509 111 2PZ 0.62590 112 3S 0.45863 113 3PX 0.25721 114 3PY 0.15463 115 3PZ 0.16860 116 4XX 0.00672 117 4YY 0.00798 118 4ZZ 0.00578 119 4XY 0.01807 120 4XZ 0.01728 121 4YZ 0.01930 122 16 C 1S 1.99167 123 2S 0.70893 124 2PX 0.65813 125 2PY 0.61101 126 2PZ 0.76929 127 3S 0.44646 128 3PX 0.39225 129 3PY 0.11379 130 3PZ 0.20450 131 4XX -0.01939 132 4YY 0.00488 133 4ZZ 0.01488 134 4XY 0.01167 135 4XZ 0.00584 136 4YZ 0.01679 137 17 C 1S 1.99167 138 2S 0.70805 139 2PX 0.66843 140 2PY 0.73238 141 2PZ 0.63839 142 3S 0.44935 143 3PX 0.40198 144 3PY 0.18466 145 3PZ 0.13011 146 4XX -0.02130 147 4YY 0.01885 148 4ZZ 0.00057 149 4XY 0.00592 150 4XZ 0.01217 151 4YZ 0.01830 152 18 H 1S 0.53950 153 2S 0.32665 154 19 H 1S 0.52714 155 2S 0.30587 156 20 H 1S 0.52722 157 2S 0.30793 158 21 H 1S 0.54061 159 2S 0.30031 160 22 O 1S 1.99239 161 2S 0.90232 162 2PX 1.12939 163 2PY 0.81864 164 2PZ 0.96105 165 3S 1.00351 166 3PX 0.69387 167 3PY 0.39961 168 3PZ 0.55719 169 4XX -0.01435 170 4YY 0.01102 171 4ZZ 0.00015 172 4XY 0.00374 173 4XZ 0.00510 174 4YZ 0.00979 175 23 O 1S 1.99239 176 2S 0.90226 177 2PX 1.06999 178 2PY 0.92315 179 2PZ 0.91565 180 3S 1.00438 181 3PX 0.63408 182 3PY 0.51730 183 3PZ 0.49773 184 4XX -0.01006 185 4YY 0.00470 186 4ZZ 0.00395 187 4XY 0.00585 188 4XZ 0.00625 189 4YZ 0.00481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832501 0.435170 -0.031452 0.664448 0.360991 -0.048829 2 C 0.435170 4.830502 0.664554 -0.032312 -0.048213 0.360869 3 C -0.031452 0.664554 4.931403 -0.040296 0.005881 -0.049877 4 C 0.664448 -0.032312 -0.040296 4.937416 -0.050676 0.005851 5 H 0.360991 -0.048213 0.005881 -0.050676 0.619831 -0.005094 6 H -0.048829 0.360869 -0.049877 0.005851 -0.005094 0.620249 7 H 0.004950 -0.034168 0.357759 0.000306 -0.000163 -0.008017 8 H -0.036824 0.005082 0.000271 0.360830 -0.008107 -0.000170 9 C -0.036860 -0.026232 -0.028511 0.371215 0.006478 -0.000087 10 H 0.003397 0.000765 0.003887 -0.029644 -0.000148 0.000009 11 H -0.007228 0.003674 0.001389 -0.039057 -0.000167 0.000005 12 C -0.028007 -0.035416 0.371858 -0.028165 -0.000111 0.006569 13 H 0.000856 0.003066 -0.030448 0.003769 0.000010 -0.000153 14 H 0.003910 -0.007540 -0.040890 0.001568 0.000006 -0.000180 15 C -0.000002 0.000051 0.001126 -0.000005 0.000000 0.000001 16 C -0.000033 0.000788 0.000838 -0.000022 -0.000001 0.000049 17 C -0.000013 0.000413 0.000624 0.000000 0.000000 0.000124 18 H 0.000000 -0.000002 0.000016 0.000000 0.000000 0.000000 19 H 0.000001 0.000007 0.000001 0.000002 0.000000 0.000001 20 H 0.000000 -0.000001 -0.000007 0.000000 0.000000 0.000010 21 H -0.000001 0.000047 0.000219 0.000001 0.000000 0.000000 22 O 0.000000 -0.000114 -0.001504 0.000000 0.000000 -0.000011 23 O 0.000017 -0.000274 0.000433 0.000005 0.000000 -0.000004 7 8 9 10 11 12 1 C 0.004950 -0.036824 -0.036860 0.003397 -0.007228 -0.028007 2 C -0.034168 0.005082 -0.026232 0.000765 0.003674 -0.035416 3 C 0.357759 0.000271 -0.028511 0.003887 0.001389 0.371858 4 C 0.000306 0.360830 0.371215 -0.029644 -0.039057 -0.028165 5 H -0.000163 -0.008107 0.006478 -0.000148 -0.000167 -0.000111 6 H -0.008017 -0.000170 -0.000087 0.000009 0.000005 0.006569 7 H 0.590642 0.000013 0.003577 -0.000140 0.000061 -0.050671 8 H 0.000013 0.604821 -0.051187 -0.004370 0.002520 0.003846 9 C 0.003577 -0.051187 5.040465 0.362506 0.356157 0.374522 10 H -0.000140 -0.004370 0.362506 0.605001 -0.036036 -0.033841 11 H 0.000061 0.002520 0.356157 -0.036036 0.589381 -0.035749 12 C -0.050671 0.003846 0.374522 -0.033841 -0.035749 5.036552 13 H -0.004509 -0.000148 -0.032579 -0.000129 -0.006893 0.361932 14 H 0.002633 0.000054 -0.037886 -0.006626 0.006753 0.357342 15 C 0.000059 0.000000 0.000041 -0.000001 0.000028 -0.000675 16 C -0.000558 0.000000 0.000219 -0.000001 0.000073 -0.000077 17 C -0.000523 0.000000 0.000006 0.000000 -0.000006 -0.000049 18 H 0.000064 0.000000 -0.000005 0.000000 0.000019 0.000014 19 H -0.000010 0.000000 0.000012 0.000000 0.000038 0.000000 20 H 0.000008 0.000000 0.000000 0.000000 -0.000001 0.000000 21 H -0.000629 0.000000 0.000046 -0.000002 -0.000151 0.000371 22 O 0.005047 0.000000 -0.000006 0.000000 0.000008 -0.000031 23 O 0.000059 0.000000 -0.001496 0.000011 0.004790 0.000469 13 14 15 16 17 18 1 C 0.000856 0.003910 -0.000002 -0.000033 -0.000013 0.000000 2 C 0.003066 -0.007540 0.000051 0.000788 0.000413 -0.000002 3 C -0.030448 -0.040890 0.001126 0.000838 0.000624 0.000016 4 C 0.003769 0.001568 -0.000005 -0.000022 0.000000 0.000000 5 H 0.000010 0.000006 0.000000 -0.000001 0.000000 0.000000 6 H -0.000153 -0.000180 0.000001 0.000049 0.000124 0.000000 7 H -0.004509 0.002633 0.000059 -0.000558 -0.000523 0.000064 8 H -0.000148 0.000054 0.000000 0.000000 0.000000 0.000000 9 C -0.032579 -0.037886 0.000041 0.000219 0.000006 -0.000005 10 H -0.000129 -0.006626 -0.000001 -0.000001 0.000000 0.000000 11 H -0.006893 0.006753 0.000028 0.000073 -0.000006 0.000019 12 C 0.361932 0.357342 -0.000675 -0.000077 -0.000049 0.000014 13 H 0.604070 -0.038352 -0.000331 -0.000089 -0.000028 0.000029 14 H -0.038352 0.613620 0.000019 0.000001 -0.000001 0.000000 15 C -0.000331 0.000019 4.663257 -0.059280 -0.060110 0.352216 16 C -0.000089 0.000001 -0.059280 4.819018 0.627529 0.008180 17 C -0.000028 -0.000001 -0.060110 0.627529 4.828159 0.007952 18 H 0.000029 0.000000 0.352216 0.008180 0.007952 0.673428 19 H 0.000000 0.000000 0.006325 0.372525 -0.041282 -0.000018 20 H 0.000000 0.000000 0.006358 -0.041498 0.372705 -0.000020 21 H 0.002423 -0.000041 0.369172 0.004796 0.004696 -0.064970 22 O 0.000027 0.000000 0.261132 -0.046304 0.245116 -0.055282 23 O 0.001097 0.000016 0.261463 0.244562 -0.045772 -0.055475 19 20 21 22 23 1 C 0.000001 0.000000 -0.000001 0.000000 0.000017 2 C 0.000007 -0.000001 0.000047 -0.000114 -0.000274 3 C 0.000001 -0.000007 0.000219 -0.001504 0.000433 4 C 0.000002 0.000000 0.000001 0.000000 0.000005 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000001 0.000010 0.000000 -0.000011 -0.000004 7 H -0.000010 0.000008 -0.000629 0.005047 0.000059 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000012 0.000000 0.000046 -0.000006 -0.001496 10 H 0.000000 0.000000 -0.000002 0.000000 0.000011 11 H 0.000038 -0.000001 -0.000151 0.000008 0.004790 12 C 0.000000 0.000000 0.000371 -0.000031 0.000469 13 H 0.000000 0.000000 0.002423 0.000027 0.001097 14 H 0.000000 0.000000 -0.000041 0.000000 0.000016 15 C 0.006325 0.006358 0.369172 0.261132 0.261463 16 C 0.372525 -0.041498 0.004796 -0.046304 0.244562 17 C -0.041282 0.372705 0.004696 0.245116 -0.045772 18 H -0.000018 -0.000020 -0.064970 -0.055282 -0.055475 19 H 0.526610 0.000953 -0.000203 0.002628 -0.034576 20 H 0.000953 0.528931 -0.000196 -0.034727 0.002635 21 H -0.000203 -0.000196 0.589500 -0.031383 -0.032775 22 O 0.002628 -0.034727 -0.031383 8.171772 -0.042952 23 O -0.034576 0.002635 -0.032775 -0.042952 8.170191 Mulliken charges: 1 1 C -0.116995 2 C -0.120718 3 C -0.117275 4 C -0.125232 5 H 0.119483 6 H 0.118684 7 H 0.134209 8 H 0.123369 9 C -0.300395 10 H 0.135363 11 H 0.160391 12 C -0.300682 13 H 0.136378 14 H 0.145593 15 C 0.199153 16 C 0.069283 17 C 0.060460 18 H 0.133852 19 H 0.166987 20 H 0.164851 21 H 0.159079 22 O -0.473416 23 O -0.472422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002488 2 C -0.002034 3 C 0.016934 4 C -0.001863 9 C -0.004641 12 C -0.018711 15 C 0.492085 16 C 0.236269 17 C 0.225311 22 O -0.473416 23 O -0.472422 Electronic spatial extent (au): = 2137.8488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6447 Y= 0.0984 Z= 0.5592 Tot= 0.8590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0216 YY= -60.0720 ZZ= -64.8640 XY= -0.9129 XZ= 0.5424 YZ= 3.4751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7024 YY= 3.2472 ZZ= -1.5448 XY= -0.9129 XZ= 0.5424 YZ= 3.4751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7755 YYY= 6.7991 ZZZ= 7.0485 XYY= -11.7481 XXY= -3.6055 XXZ= 10.9045 XZZ= -6.6731 YZZ= -1.2565 YYZ= -2.3813 XYZ= -5.9875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2015.1474 YYYY= -455.7688 ZZZZ= -344.7356 XXXY= 11.8736 XXXZ= 31.8816 YYYX= -7.6444 YYYZ= -0.2618 ZZZX= -3.3461 ZZZY= 4.8658 XXYY= -371.2334 XXZZ= -402.7909 YYZZ= -142.1960 XXYZ= 15.7056 YYXZ= 8.4327 ZZXY= -5.5200 N-N= 5.901485761609D+02 E-N=-2.345282326068D+03 KE= 4.958557059099D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178636 29.026979 2 O -19.178246 29.027026 3 O -10.293714 15.888555 4 O -10.234994 15.874253 5 O -10.234054 15.887263 6 O -10.180078 15.884519 7 O -10.178588 15.884807 8 O -10.177135 15.879295 9 O -10.175769 15.878711 10 O -10.174638 15.881687 11 O -10.173522 15.883929 12 O -1.110630 2.288819 13 O -1.014362 2.787147 14 O -0.825706 1.419593 15 O -0.769342 1.766844 16 O -0.730110 1.496464 17 O -0.729120 1.555260 18 O -0.650894 1.928988 19 O -0.612649 1.764663 20 O -0.607409 1.421547 21 O -0.577536 1.403940 22 O -0.539966 1.342091 23 O -0.508556 1.254062 24 O -0.495319 0.955767 25 O -0.478268 1.212761 26 O -0.452095 1.635925 27 O -0.441721 1.712954 28 O -0.431886 1.046841 29 O -0.409103 1.374594 30 O -0.404919 1.205379 31 O -0.389285 2.029731 32 O -0.381451 1.195897 33 O -0.370994 2.357145 34 O -0.358956 1.127458 35 O -0.352400 1.378470 36 O -0.336062 2.371824 37 O -0.323440 1.371556 38 O -0.307945 1.338089 39 O -0.294401 1.041007 40 O -0.200808 1.243340 41 O -0.197896 1.902671 42 V -0.012526 1.275904 43 V 0.036893 1.645806 44 V 0.078164 0.968996 45 V 0.094333 1.244329 46 V 0.114993 1.785164 47 V 0.117500 0.965649 48 V 0.127121 1.442515 49 V 0.139114 1.580100 50 V 0.144878 1.106476 51 V 0.148189 1.098059 52 V 0.157187 1.133722 53 V 0.166088 1.195929 54 V 0.172458 1.307291 55 V 0.179569 1.418063 56 V 0.191942 2.114836 57 V 0.200996 1.452362 58 V 0.213346 1.408466 59 V 0.230789 1.319864 60 V 0.239494 1.350515 61 V 0.262647 1.620315 62 V 0.276431 1.492928 63 V 0.325326 1.804216 64 V 0.346961 1.414595 65 V 0.392034 2.366568 66 V 0.411994 1.832344 67 V 0.458851 1.849729 68 V 0.474622 1.607417 69 V 0.488128 1.580369 70 V 0.497359 1.914886 71 V 0.533077 2.384585 72 V 0.542860 2.437805 73 V 0.547754 2.129374 74 V 0.557756 1.932713 75 V 0.572960 2.008746 76 V 0.583727 1.970717 77 V 0.595054 2.025318 78 V 0.598312 2.132413 79 V 0.610198 2.429806 80 V 0.626475 2.212115 81 V 0.636638 2.245492 82 V 0.641475 2.104132 83 V 0.658198 2.408711 84 V 0.661765 2.293859 85 V 0.678108 2.100950 86 V 0.706370 2.075438 87 V 0.724400 2.172737 88 V 0.739117 2.206531 89 V 0.761211 2.479073 90 V 0.804538 2.435495 91 V 0.808079 2.650549 92 V 0.828767 2.790372 93 V 0.839071 2.647564 94 V 0.841669 2.653310 95 V 0.853114 2.735984 96 V 0.868742 2.647685 97 V 0.869741 2.524932 98 V 0.874081 2.578824 99 V 0.881299 2.652892 100 V 0.900375 2.734515 101 V 0.914300 2.658216 102 V 0.921097 2.679750 103 V 0.949057 2.669030 104 V 0.973140 2.390724 105 V 1.001595 2.732142 106 V 1.008670 2.460247 107 V 1.033632 2.919832 108 V 1.038022 2.487915 109 V 1.059528 2.726814 110 V 1.070102 2.415883 111 V 1.079171 2.293395 112 V 1.099532 2.628638 113 V 1.113726 2.563548 114 V 1.161880 2.635053 115 V 1.179087 2.407969 116 V 1.220871 2.642175 117 V 1.266919 2.355139 118 V 1.276676 3.075697 119 V 1.346480 2.451808 120 V 1.393758 2.490826 121 V 1.399259 2.473174 122 V 1.421558 2.499579 123 V 1.443449 2.699219 124 V 1.469226 2.744209 125 V 1.511980 2.648916 126 V 1.524235 2.717027 127 V 1.527722 2.837087 128 V 1.568988 2.708606 129 V 1.580721 2.729648 130 V 1.616902 2.760366 131 V 1.680867 2.799107 132 V 1.712291 2.752461 133 V 1.725295 2.895625 134 V 1.746082 2.977407 135 V 1.848466 3.232159 136 V 1.863043 3.122064 137 V 1.876256 3.178037 138 V 1.910583 3.445902 139 V 1.914313 3.315294 140 V 1.936053 3.447341 141 V 1.940779 3.574129 142 V 1.953898 3.409877 143 V 1.981194 3.884683 144 V 2.005401 3.601483 145 V 2.011639 3.410064 146 V 2.043528 3.331576 147 V 2.059756 3.454339 148 V 2.092546 3.558800 149 V 2.137623 3.536712 150 V 2.185008 3.862059 151 V 2.194086 3.633287 152 V 2.195464 3.508820 153 V 2.233054 3.578049 154 V 2.242723 3.492436 155 V 2.259357 3.562473 156 V 2.278604 3.606607 157 V 2.333942 3.651039 158 V 2.380836 3.666787 159 V 2.394619 3.762515 160 V 2.398093 3.745044 161 V 2.423305 3.735787 162 V 2.513760 3.769716 163 V 2.529369 3.901757 164 V 2.534864 4.091241 165 V 2.561957 3.989764 166 V 2.583459 4.271096 167 V 2.614699 4.090195 168 V 2.685999 4.307889 169 V 2.698182 4.528042 170 V 2.703095 4.452649 171 V 2.707455 4.263043 172 V 2.731500 4.832515 173 V 2.753920 4.472121 174 V 2.873343 4.625360 175 V 2.903771 4.696833 176 V 2.951596 4.824146 177 V 3.103037 4.769055 178 V 3.177316 4.895703 179 V 3.914019 10.630788 180 V 4.038231 11.036554 181 V 4.107986 10.168505 182 V 4.146494 10.275799 183 V 4.181409 10.221413 184 V 4.182296 10.236156 185 V 4.303664 10.170726 186 V 4.337725 10.010474 187 V 4.390381 10.239071 188 V 4.397288 10.245971 189 V 4.609261 10.331929 Total kinetic energy from orbitals= 4.958557059099D+02 1|1| IMPERIAL COLLEGE-CHWS-266|SP|RB3LYP|6-31G(d)|C9H12O2|JIR15|02-Nov -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,-2.78547,1.075574,-0.3713 27|C,0,-1.665804,1.38513,0.525018|C,0,-1.003407,0.403589,1.159602|C,0, -2.989025,-0.180344,-0.803289|H,0,-3.431888,1.887635,-0.697432|H,0,-1. 391382,2.427171,0.674029|H,0,-0.18018,0.630288,1.832886|H,0,-3.795154, -0.407051,-1.497923|C,0,-2.045201,-1.289773,-0.395995|H,0,-2.554053,-2 .260903,-0.412309|H,0,-1.231324,-1.354722,-1.137435|C,0,-1.436948,-1.0 3613,0.993983|H,0,-0.596487,-1.719684,1.160535|H,0,-2.18161,-1.270825, 1.774205|C,0,2.495016,-0.94819,0.375104|C,0,1.973622,0.43175,-1.276013 |C,0,2.488194,1.162768,-0.291395|H,0,3.489853,-1.387819,0.183466|H,0,1 .657158,0.676413,-2.277307|H,0,2.738934,2.208634,-0.213489|H,0,1.93642 4,-1.538745,1.104166|O,0,2.651763,0.3868,0.852273|O,0,1.767467,-0.8763 8,-0.850713||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5305733|RMSD=3 .470e-009|Dipole=0.2536308,0.0387026,-0.2199962|Quadrupole=-1.2656602, 2.4141818,-1.1485217,0.6787319,0.4032294,-2.5836549|PG=C01 [X(C9H12O2) ]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 15:26:21 2017.