Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6296. 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 23-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex2\fp16 15_ex2_exoenergy.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 -1.34615 0.29304 0. C -0.94486 0.87863 -1.33852 C -0.94461 -1.85042 -1.33872 C -1.34611 -1.26512 -0.00015 H -0.63065 0.65581 0.75101 H -2.31943 0.6974 0.29903 H -0.6307 -1.62798 0.75091 H -2.31941 -1.6696 0.29867 C -0.0292 0.21813 -2.14353 H 0.51038 0.75874 -2.91877 C -0.02912 -1.18963 -2.14366 H 0.51051 -1.73004 -2.91899 H -1.05002 -2.93058 -1.42936 H -1.05033 1.95881 -1.4289 C -2.89726 -1.18039 -2.38773 H -2.6449 -1.83026 -3.20901 C -2.89721 0.20883 -2.38754 H -2.64507 0.85883 -3.20878 O -3.95457 -1.63389 -1.60249 O -3.95461 0.6621 -1.60222 C -4.54318 -0.48597 -0.99825 H -5.6265 -0.48598 -1.17724 H -4.33962 -0.48611 0.08139 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346154 0.293040 0.000000 2 6 0 -0.944860 0.878632 -1.338520 3 6 0 -0.944612 -1.850419 -1.338717 4 6 0 -1.346111 -1.265119 -0.000148 5 1 0 -0.630650 0.655805 0.751011 6 1 0 -2.319435 0.697403 0.299026 7 1 0 -0.630698 -1.627983 0.750905 8 1 0 -2.319411 -1.669598 0.298674 9 6 0 -0.029197 0.218127 -2.143530 10 1 0 0.510377 0.758741 -2.918765 11 6 0 -0.029122 -1.189629 -2.143656 12 1 0 0.510510 -1.730041 -2.918993 13 1 0 -1.050023 -2.930578 -1.429359 14 1 0 -1.050328 1.958809 -1.428895 15 6 0 -2.897261 -1.180391 -2.387734 16 1 0 -2.644903 -1.830260 -3.209008 17 6 0 -2.897214 0.208826 -2.387536 18 1 0 -2.645066 0.858828 -3.208780 19 8 0 -3.954570 -1.633890 -1.602492 20 8 0 -3.954609 0.662097 -1.602215 21 6 0 -4.543182 -0.485972 -0.998247 22 1 0 -5.626496 -0.485978 -1.177238 23 1 0 -4.339617 -0.486110 0.081389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515121 0.000000 3 C 2.558870 2.729051 0.000000 4 C 1.558159 2.558888 1.515105 0.000000 5 H 1.098891 2.124740 3.278215 2.183134 0.000000 6 H 1.095537 2.145660 3.326220 2.210963 1.748718 7 H 2.183132 3.278340 2.124745 1.098893 2.283788 8 H 2.210969 3.326150 2.145651 1.095541 2.909299 9 C 2.516885 1.386631 2.400956 2.920337 2.988591 10 H 3.490383 2.151572 3.379536 4.007603 3.844450 11 C 2.920298 2.400942 1.386612 2.516900 3.485191 12 H 4.007565 3.379522 2.151544 3.490394 4.523653 13 H 3.538711 3.811744 1.089069 2.214513 4.218060 14 H 2.214507 1.089070 3.811762 3.538717 2.574090 15 C 3.205964 3.025276 2.315645 2.848475 4.284958 16 H 4.061143 3.704992 2.527723 3.507567 5.091118 17 C 2.848369 2.315332 3.025420 3.205941 3.897125 18 H 3.507643 2.527640 3.705226 4.061250 4.447363 19 O 3.617302 3.929479 3.029242 3.083433 4.672272 20 O 3.083396 3.029028 3.929663 3.617325 4.072642 21 C 3.438655 3.863399 3.863592 3.438682 4.435253 22 H 4.507115 4.879128 4.879325 4.507138 5.475426 23 H 3.094272 3.924670 3.924806 3.094282 3.938121 6 7 8 9 10 6 H 0.000000 7 H 2.909200 0.000000 8 H 2.367001 1.748713 0.000000 9 C 3.382451 3.485352 3.843559 0.000000 10 H 4.285531 4.523824 4.925083 1.088298 0.000000 11 C 3.843582 2.988734 3.382421 1.407756 2.165179 12 H 4.925111 3.844597 4.285497 2.165176 2.488782 13 H 4.214376 2.574129 2.487472 3.386218 4.273670 14 H 2.487466 4.218139 4.214309 2.140884 2.468942 15 C 3.328464 3.897268 2.791061 3.200200 3.956542 16 H 4.336048 4.447342 3.526413 3.488990 4.091816 17 C 2.791084 4.284947 3.328372 2.878393 3.492318 18 H 3.526584 5.091268 4.336038 2.896209 3.170323 19 O 3.424086 4.072670 2.507878 4.373928 5.233833 20 O 2.507939 4.672261 3.424040 3.987354 4.656044 21 C 2.833433 4.435229 2.833396 4.709935 5.547626 22 H 3.810039 5.475391 3.809998 5.723569 6.499496 23 H 2.351426 3.938046 2.351401 4.901626 5.837210 11 12 13 14 15 11 C 0.000000 12 H 1.088299 0.000000 13 H 2.140879 2.468919 0.000000 14 H 3.386208 4.273666 4.889387 0.000000 15 C 2.878521 3.492457 2.719177 3.766313 0.000000 16 H 2.896151 3.170297 2.630873 4.479790 1.077267 17 C 3.200173 3.956543 3.766441 2.718901 1.389217 18 H 3.489101 4.091929 4.479966 2.630806 2.212721 19 O 3.987401 4.656110 3.185556 4.623012 1.392899 20 O 4.373957 5.233882 4.623182 3.185334 2.264903 21 C 4.709972 5.547682 4.285337 4.285142 2.263172 22 H 5.723608 6.499557 5.194587 5.194384 3.065328 23 H 4.901646 5.837242 4.367976 4.367838 2.942615 16 17 18 19 20 16 H 0.000000 17 C 2.212769 0.000000 18 H 2.689088 1.077276 0.000000 19 O 2.081990 2.264928 3.241698 0.000000 20 O 3.241752 1.392935 2.081984 2.295987 0.000000 21 C 3.209056 2.263201 3.209017 1.424532 1.424520 22 H 3.850335 3.065380 3.850272 2.072168 2.072170 23 H 3.937703 2.942627 3.937712 2.073913 2.073917 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792571 0.778927 1.416783 2 6 0 1.193865 1.364519 0.078263 3 6 0 1.194113 -1.364532 0.078066 4 6 0 0.792614 -0.779232 1.416635 5 1 0 1.508075 1.141692 2.167794 6 1 0 -0.180710 1.183290 1.715809 7 1 0 1.508027 -1.142096 2.167688 8 1 0 -0.180686 -1.183711 1.715457 9 6 0 2.109528 0.704014 -0.726747 10 1 0 2.649102 1.244628 -1.501982 11 6 0 2.109603 -0.703742 -0.726873 12 1 0 2.649235 -1.244154 -1.502210 13 1 0 1.088702 -2.444691 -0.012576 14 1 0 1.088397 2.444696 -0.012112 15 6 0 -0.758536 -0.694504 -0.970951 16 1 0 -0.506178 -1.344373 -1.792225 17 6 0 -0.758489 0.694713 -0.970753 18 1 0 -0.506341 1.344715 -1.791997 19 8 0 -1.815845 -1.148003 -0.185709 20 8 0 -1.815884 1.147984 -0.185432 21 6 0 -2.404457 -0.000085 0.418536 22 1 0 -3.487771 -0.000091 0.239545 23 1 0 -2.200892 -0.000223 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100531 1.0126947 0.9486289 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.497742119217 1.471958765456 2.677332113228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.497742119217 1.471958765456 2.677332113228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.497742119217 1.471958765456 2.677332113228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.497742119217 1.471958765456 2.677332113228 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256077869229 2.578567277066 0.147895889838 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 2.256077869229 2.578567277066 0.147895889838 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 2.256077869229 2.578567277066 0.147895889838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256077869229 2.578567277066 0.147895889838 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256546562128 -2.578591715608 0.147523613790 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 2.256546562128 -2.578591715608 0.147523613790 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 2.256546562128 -2.578591715608 0.147523613790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256546562128 -2.578591715608 0.147523613790 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497823400746 -1.472535016035 2.677052433760 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 1.497823400746 -1.472535016035 2.677052433760 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 1.497823400746 -1.472535016035 2.677052433760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497823400746 -1.472535016035 2.677052433760 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.849848720775 2.157485276754 4.096537226013 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 2.849848720775 2.157485276754 4.096537226013 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.341492427172 2.236094079170 3.242409359840 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 -0.341492427172 2.236094079170 3.242409359840 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.849758048079 -2.158248588818 4.096336915042 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 2.849758048079 -2.158248588818 4.096336915042 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.341447038342 -2.236889567096 3.241744176241 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 -0.341447038342 -2.236889567096 3.241744176241 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.986430179124 1.330393731360 -1.373352544396 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 3.986430179124 1.330393731360 -1.373352544396 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 3.986430179124 1.330393731360 -1.373352544396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.986430179124 1.330393731360 -1.373352544396 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.006077259464 2.352006143034 -2.838334383024 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 5.006077259464 2.352006143034 -2.838334383024 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 3.986571929640 -1.329879570565 -1.373590649889 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 C11 Shell 32 SP 3 bf 87 - 90 3.986571929640 -1.329879570565 -1.373590649889 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 C11 Shell 33 SP 1 bf 91 - 94 3.986571929640 -1.329879570565 -1.373590649889 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 3.986571929640 -1.329879570565 -1.373590649889 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.006328630264 -2.351110241419 -2.838765240582 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 5.006328630264 -2.351110241419 -2.838765240582 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.057348656890 -4.619796407156 -0.023764942347 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 2.057348656890 -4.619796407156 -0.023764942347 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.056772217289 4.619805980531 -0.022888109422 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 2.056772217289 4.619805980531 -0.022888109422 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433425291547 -1.312422323448 -1.834831224952 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.433425291547 -1.312422323448 -1.834831224952 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.433425291547 -1.312422323448 -1.834831224952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433425291547 -1.312422323448 -1.834831224952 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.956537774384 -2.540496751926 -3.386814165011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.956537774384 -2.540496751926 -3.386814165011 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433336495197 1.312817345702 -1.834457059177 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.433336495197 1.312817345702 -1.834457059177 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.433336495197 1.312817345702 -1.834457059177 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433336495197 1.312817345702 -1.834457059177 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956845839964 2.541143115301 -3.386383307453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.956845839964 2.541143115301 -3.386383307453 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431449732599 -2.169411250800 -0.350938896912 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 -3.431449732599 -2.169411250800 -0.350938896912 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 -3.431449732599 -2.169411250800 -0.350938896912 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431449732599 -2.169411250800 -0.350938896912 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431523466259 2.169375383865 -0.350415442773 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 -3.431523466259 2.169375383865 -0.350415442773 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 -3.431523466259 2.169375383865 -0.350415442773 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431523466259 2.169375383865 -0.350415442773 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543765228299 -0.000160616594 0.790918670253 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 -4.543765228299 -0.000160616594 0.790918670253 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 -4.543765228299 -0.000160616594 0.790918670253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543765228299 -0.000160616594 0.790918670253 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590932004219 -0.000171971154 0.452674700002 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 -6.590932004219 -0.000171971154 0.452674700002 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.159083128056 -0.000421395755 2.831135033457 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 -4.159083128056 -0.000421395755 2.831135033457 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 650.5227998325 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=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) = -500.488668968 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 2 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 3 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 4 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 5 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00049 0.00005 0.00051 -0.00023 0.00028 7 3PX -0.00003 -0.00012 -0.00002 -0.00054 -0.00141 8 3PY -0.00010 0.00017 0.00001 -0.00019 -0.00084 9 3PZ -0.00032 0.00033 -0.00041 -0.00027 -0.00056 10 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 14 4XZ -0.00002 0.00003 -0.00003 -0.00001 -0.00003 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00006 -0.00014 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 -0.00057 0.00100 -0.00079 0.00148 0.00369 22 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 23 3PY 0.00029 -0.00039 0.00067 -0.00036 -0.00137 24 3PZ -0.00015 -0.00018 -0.00037 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00000 -0.00002 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 0.00000 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 32 2S -0.00015 0.00001 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 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00113 -0.00023 -0.00079 0.00149 -0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 0.00076 38 3PY 0.00046 -0.00016 -0.00067 0.00037 -0.00137 39 3PZ -0.00013 -0.00020 -0.00037 0.00000 0.00002 40 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 44 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 48 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 49 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 50 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 51 3S -0.00010 0.00048 0.00051 -0.00023 -0.00029 52 3PX -0.00010 -0.00007 -0.00002 -0.00054 0.00141 53 3PY -0.00020 0.00004 -0.00001 0.00019 -0.00084 54 3PZ 0.00042 -0.00020 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 59 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 60 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 61 5 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 62 2S 0.00008 -0.00010 0.00012 0.00049 0.00083 63 6 H 1S -0.00005 0.00009 -0.00007 -0.00004 -0.00018 64 2S 0.00006 -0.00044 0.00010 -0.00027 -0.00023 65 7 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 66 2S -0.00012 0.00004 0.00012 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18 2PX 0.61234 19 2PY 0.72534 20 2PZ 0.68246 21 3S 0.59623 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25792 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 0.61234 34 2PY 0.72535 35 2PZ 0.68247 36 3S 0.59619 37 3PX 0.32771 38 3PY 0.24310 39 3PZ 0.25793 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 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68461 50 2PZ 0.69614 51 3S 0.58933 52 3PX 0.33283 53 3PY 0.27010 54 3PZ 0.28726 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00969 60 4YZ 0.00762 61 5 H 1S 0.52953 62 2S 0.32409 63 6 H 1S 0.53199 64 2S 0.32148 65 7 H 1S 0.52953 66 2S 0.32410 67 8 H 1S 0.53199 68 2S 0.32148 69 9 C 1S 1.99191 70 2S 0.70501 71 2PX 0.64894 72 2PY 0.74794 73 2PZ 0.68316 74 3S 0.50003 75 3PX 0.32197 76 3PY 0.20204 77 3PZ 0.30109 78 4XX -0.01176 79 4YY 0.00155 80 4ZZ -0.00528 81 4XY 0.00869 82 4XZ 0.00540 83 4YZ 0.00997 84 10 H 1S 0.53307 85 2S 0.35110 86 11 C 1S 1.99191 87 2S 0.70501 88 2PX 0.64893 89 2PY 0.74796 90 2PZ 0.68316 91 3S 0.50003 92 3PX 0.32199 93 3PY 0.20202 94 3PZ 0.30108 95 4XX -0.01177 96 4YY 0.00154 97 4ZZ -0.00527 98 4XY 0.00869 99 4XZ 0.00540 100 4YZ 0.00997 101 12 H 1S 0.53307 102 2S 0.35110 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65430 112 3S 0.49496 113 3PX 0.25387 114 3PY 0.17398 115 3PZ 0.26761 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00002 119 4XY 0.01112 120 4XZ 0.01090 121 4YZ 0.01425 122 16 H 1S 0.52971 123 2S 0.30213 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59316 127 2PY 0.75709 128 2PZ 0.65429 129 3S 0.49500 130 3PX 0.25387 131 3PY 0.17400 132 3PZ 0.26760 133 4XX -0.00742 134 4YY 0.00527 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52971 140 2S 0.30213 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96354 145 2PZ 1.01238 146 3S 1.00628 147 3PX 0.52120 148 3PY 0.55963 149 3PZ 0.56883 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93692 159 2PY 0.96350 160 2PZ 1.01242 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55961 164 3PZ 0.56887 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00485 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060553 0.374478 -0.033027 0.333676 0.375826 0.352753 2 C 0.374478 4.999311 -0.022705 -0.033026 -0.039439 -0.033808 3 C -0.033027 -0.022705 4.999272 0.374488 0.002383 0.001389 4 C 0.333676 -0.033026 0.374488 5.060544 -0.034062 -0.027674 5 H 0.375826 -0.039439 0.002383 -0.034062 0.602105 -0.042571 6 H 0.352753 -0.033808 0.001389 -0.027674 -0.042571 0.605940 7 H -0.034064 0.002385 -0.039441 0.375829 -0.012450 0.004405 8 H -0.027673 0.001388 -0.033807 0.352749 0.004406 -0.012410 9 C -0.023522 0.553345 -0.043954 -0.031229 -0.005868 0.003495 10 H 0.005698 -0.052127 0.006076 -0.000156 -0.000050 -0.000199 11 C -0.031230 -0.043946 0.553396 -0.023526 0.001689 0.001073 12 H -0.000156 0.006076 -0.052127 0.005698 -0.000001 0.000017 13 H 0.005215 0.000137 0.361916 -0.051198 -0.000112 -0.000156 14 H -0.051197 0.361914 0.000137 0.005215 -0.000656 -0.000666 15 C -0.014423 -0.006325 0.109682 -0.004117 0.000341 0.000554 16 H 0.000286 0.001041 -0.018633 0.000461 0.000003 -0.000050 17 C -0.004130 0.109718 -0.006323 -0.014416 0.002065 -0.010498 18 H 0.000462 -0.018648 0.001042 0.000286 -0.000059 0.000522 19 O 0.000321 -0.000389 -0.010799 -0.004493 -0.000028 0.000123 20 O -0.004491 -0.010802 -0.000388 0.000320 0.000029 0.013069 21 C -0.000444 0.000261 0.000261 -0.000445 -0.000014 -0.000290 22 H 0.000065 -0.000074 -0.000074 0.000065 -0.000002 0.000258 23 H 0.000522 0.000713 0.000713 0.000522 0.000088 -0.001798 7 8 9 10 11 12 1 C -0.034064 -0.027673 -0.023522 0.005698 -0.031230 -0.000156 2 C 0.002385 0.001388 0.553345 -0.052127 -0.043946 0.006076 3 C -0.039441 -0.033807 -0.043954 0.006076 0.553396 -0.052127 4 C 0.375829 0.352749 -0.031229 -0.000156 -0.023526 0.005698 5 H -0.012450 0.004406 -0.005868 -0.000050 0.001689 -0.000001 6 H 0.004405 -0.012410 0.003495 -0.000199 0.001073 0.000017 7 H 0.602109 -0.042575 0.001688 -0.000001 -0.005865 -0.000050 8 H -0.042575 0.605947 0.001073 0.000017 0.003493 -0.000199 9 C 0.001688 0.001073 4.906322 0.367133 0.509960 -0.051751 10 H -0.000001 0.000017 0.367133 0.624214 -0.051747 -0.007408 11 C -0.005865 0.003493 0.509960 -0.051747 4.906226 0.367130 12 H -0.000050 -0.000199 -0.051751 -0.007408 0.367130 0.624218 13 H -0.000656 -0.000666 0.007379 -0.000145 -0.042415 -0.007994 14 H -0.000112 -0.000156 -0.042416 -0.007993 0.007379 -0.000145 15 C 0.002064 -0.010504 -0.022842 -0.000074 -0.016887 0.000631 16 H -0.000059 0.000522 0.002108 0.000020 -0.004215 0.000298 17 C 0.000341 0.000554 -0.016917 0.000631 -0.022834 -0.000074 18 H 0.000003 -0.000050 -0.004215 0.000298 0.002107 0.000020 19 O 0.000029 0.013073 0.000474 0.000001 0.000580 -0.000014 20 O -0.000028 0.000123 0.000581 -0.000014 0.000474 0.000001 21 C -0.000014 -0.000290 -0.000126 0.000000 -0.000126 0.000000 22 H -0.000002 0.000259 0.000006 0.000000 0.000006 0.000000 23 H 0.000088 -0.001799 -0.000061 0.000000 -0.000061 0.000000 13 14 15 16 17 18 1 C 0.005215 -0.051197 -0.014423 0.000286 -0.004130 0.000462 2 C 0.000137 0.361914 -0.006325 0.001041 0.109718 -0.018648 3 C 0.361916 0.000137 0.109682 -0.018633 -0.006323 0.001042 4 C -0.051198 0.005215 -0.004117 0.000461 -0.014416 0.000286 5 H -0.000112 -0.000656 0.000341 0.000003 0.002065 -0.000059 6 H -0.000156 -0.000666 0.000554 -0.000050 -0.010498 0.000522 7 H -0.000656 -0.000112 0.002064 -0.000059 0.000341 0.000003 8 H -0.000666 -0.000156 -0.010504 0.000522 0.000554 -0.000050 9 C 0.007379 -0.042416 -0.022842 0.002108 -0.016917 -0.004215 10 H -0.000145 -0.007993 -0.000074 0.000020 0.000631 0.000298 11 C -0.042415 0.007379 -0.016887 -0.004215 -0.022834 0.002107 12 H -0.007994 -0.000145 0.000631 0.000298 -0.000074 0.000020 13 H 0.613630 -0.000004 -0.008905 -0.000380 0.001099 -0.000034 14 H -0.000004 0.613631 0.001100 -0.000034 -0.008909 -0.000381 15 C -0.008905 0.001100 4.923692 0.381023 0.490186 -0.042180 16 H -0.000380 -0.000034 0.381023 0.540711 -0.042182 -0.000192 17 C 0.001099 -0.008909 0.490186 -0.042182 4.923730 0.381023 18 H -0.000034 -0.000381 -0.042180 -0.000192 0.381023 0.540735 19 O 0.000524 -0.000011 0.230638 -0.036733 -0.039162 0.002500 20 O -0.000011 0.000524 -0.039161 0.002500 0.230620 -0.036735 21 C -0.000038 -0.000038 -0.058169 0.005649 -0.058172 0.005648 22 H 0.000000 0.000000 0.003980 0.000082 0.003981 0.000082 23 H 0.000009 0.000009 0.004885 -0.000393 0.004884 -0.000394 19 20 21 22 23 1 C 0.000321 -0.004491 -0.000444 0.000065 0.000522 2 C -0.000389 -0.010802 0.000261 -0.000074 0.000713 3 C -0.010799 -0.000388 0.000261 -0.000074 0.000713 4 C -0.004493 0.000320 -0.000445 0.000065 0.000522 5 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 6 H 0.000123 0.013069 -0.000290 0.000258 -0.001798 7 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 8 H 0.013073 0.000123 -0.000290 0.000259 -0.001799 9 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 10 H 0.000001 -0.000014 0.000000 0.000000 0.000000 11 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 12 H -0.000014 0.000001 0.000000 0.000000 0.000000 13 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 14 H -0.000011 0.000524 -0.000038 0.000000 0.000009 15 C 0.230638 -0.039161 -0.058169 0.003980 0.004885 16 H -0.036733 0.002500 0.005649 0.000082 -0.000393 17 C -0.039162 0.230620 -0.058172 0.003981 0.004884 18 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 19 O 8.190582 -0.042474 0.255626 -0.035477 -0.050903 20 O -0.042474 8.190611 0.255642 -0.035479 -0.050904 21 C 0.255626 0.255642 4.669088 0.366200 0.360629 22 H -0.035477 -0.035479 0.366200 0.618340 -0.072749 23 H -0.050903 -0.050904 0.360629 -0.072749 0.665397 Mulliken charges: 1 1 C -0.285497 2 C -0.149479 3 C -0.149476 4 C -0.285512 5 H 0.146377 6 H 0.146523 7 H 0.146376 8 H 0.146525 9 C -0.110662 10 H 0.115825 11 C -0.110660 12 H 0.115827 13 H 0.122805 14 H 0.122808 15 C 0.074809 16 H 0.168166 17 C 0.074784 18 H 0.168159 19 O -0.473989 20 O -0.474008 21 C 0.199161 22 H 0.150533 23 H 0.140604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007403 2 C -0.026671 3 C -0.026671 4 C 0.007389 9 C 0.005163 11 C 0.005167 15 C 0.242976 17 C 0.242943 19 O -0.473989 20 O -0.474008 21 C 0.490298 Electronic spatial extent (au): = 1462.9366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0004 XZ= -2.5914 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0004 XZ= -2.5914 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= 0.0012 ZZZ= -4.5868 XYY= 4.5873 XXY= -0.0019 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0007 YYZ= -4.6289 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3994 YYYY= -454.0307 ZZZZ= -400.8078 XXXY= 0.0046 XXXZ= -25.2344 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= 1.4106 ZZZY= 0.0027 XXYY= -270.3238 XXZZ= -230.4654 YYZZ= -137.0200 XXYZ= -0.0027 YYXZ= -2.4751 ZZXY= -0.0008 N-N= 6.505227998325D+02 E-N=-2.466014164504D+03 KE= 4.958562920332D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026241 2 O -19.176827 29.026268 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186435 15.889925 7 O -10.186413 15.884592 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756405 20 O -0.603977 1.457279 21 O -0.584675 1.408519 22 O -0.532358 1.336067 23 O -0.511507 1.178771 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142257 28 O -0.441061 1.574455 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719077 32 O -0.384144 1.292315 33 O -0.373263 1.574635 34 O -0.355250 2.367349 35 O -0.348812 1.413688 36 O -0.328576 1.796843 37 O -0.319425 1.469875 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279608 41 O -0.185602 1.798686 42 V -0.006977 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939874 45 V 0.112318 0.984337 46 V 0.119120 1.771725 47 V 0.122465 1.841690 48 V 0.123158 1.000073 49 V 0.135169 1.073538 50 V 0.144246 1.535746 51 V 0.145263 1.041253 52 V 0.163925 1.653027 53 V 0.171447 1.388950 54 V 0.177644 1.367550 55 V 0.192704 1.270970 56 V 0.197720 2.353044 57 V 0.203004 1.219676 58 V 0.228815 1.314935 59 V 0.236115 1.143406 60 V 0.242696 1.411923 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525416 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036062 71 V 0.523157 2.095906 72 V 0.546507 2.522747 73 V 0.547872 1.755652 74 V 0.548669 2.108019 75 V 0.568897 2.371419 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951015 79 V 0.618222 1.942365 80 V 0.636317 2.359067 81 V 0.663101 2.521632 82 V 0.678638 2.532029 83 V 0.712839 2.399732 84 V 0.722948 2.418594 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.174002 88 V 0.795756 2.393432 89 V 0.798762 2.614822 90 V 0.810663 2.533617 91 V 0.828479 2.500893 92 V 0.841995 2.285390 93 V 0.854436 2.766165 94 V 0.864518 2.706302 95 V 0.880619 2.597227 96 V 0.884470 2.488878 97 V 0.885196 2.711239 98 V 0.887090 2.868000 99 V 0.898057 2.577371 100 V 0.913802 2.700587 101 V 0.937174 2.656081 102 V 0.940278 2.589281 103 V 0.951221 2.714828 104 V 1.007968 2.256234 105 V 1.014398 2.335472 106 V 1.022972 2.836241 107 V 1.027192 2.465806 108 V 1.092046 3.076255 109 V 1.099176 2.655339 110 V 1.114142 2.822322 111 V 1.149189 2.615960 112 V 1.151811 2.999927 113 V 1.189380 2.470830 114 V 1.204062 2.547919 115 V 1.251298 2.394835 116 V 1.264442 2.522739 117 V 1.367270 2.620180 118 V 1.370433 2.851946 119 V 1.398344 2.557561 120 V 1.427154 2.655776 121 V 1.432168 2.569784 122 V 1.438606 2.643352 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847906 130 V 1.723417 2.955706 131 V 1.758448 2.889986 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080300 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908433 3.243747 138 V 1.935589 3.247648 139 V 1.958243 3.420386 140 V 1.976492 3.549539 141 V 1.978281 3.713189 142 V 1.981006 3.536693 143 V 2.000547 3.502644 144 V 2.019344 3.666140 145 V 2.041529 3.521299 146 V 2.088855 3.490861 147 V 2.120258 3.689689 148 V 2.140781 3.517675 149 V 2.160262 3.640892 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557701 153 V 2.279790 3.600080 154 V 2.291937 3.680198 155 V 2.309524 3.817471 156 V 2.318515 3.601863 157 V 2.371178 3.779064 158 V 2.401492 3.844874 159 V 2.434363 3.875185 160 V 2.448045 3.771084 161 V 2.451422 3.854443 162 V 2.484060 3.927443 163 V 2.522272 3.909365 164 V 2.545401 4.007242 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304413 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765834 4.302920 173 V 2.803848 4.577474 174 V 2.866823 4.485872 175 V 2.879869 4.651799 176 V 2.944551 4.768070 177 V 3.105786 4.916534 178 V 3.131139 4.838644 179 V 4.006179 10.862382 180 V 4.105674 10.794416 181 V 4.127679 10.147677 182 V 4.252013 10.394782 183 V 4.268109 10.249962 184 V 4.362041 10.479332 185 V 4.370214 10.258817 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874502 11.552503 Total kinetic energy from orbitals= 4.958562920332D+02 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RB3LYP|6-31G(d)|C9H12O2|FP1615|23-Fe b-2018|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,0,-1.34615384,0.29304029,0 .|C,0,-0.94485984,0.87863229,-1.33852|C,0,-0.94461184,-1.85041871,-1.3 38717|C,0,-1.34611084,-1.26511871,-0.000148|H,0,-0.63064984,0.65580529 ,0.751011|H,0,-2.31943484,0.69740329,0.299026|H,0,-0.63069784,-1.62798 271,0.750905|H,0,-2.31941084,-1.66959771,0.298674|C,0,-0.02919684,0.21 812729,-2.14353|H,0,0.51037716,0.75874129,-2.918765|C,0,-0.02912184,-1 .18962871,-2.143656|H,0,0.51051016,-1.73004071,-2.918993|H,0,-1.050022 84,-2.93057771,-1.429359|H,0,-1.05032784,1.95880929,-1.428895|C,0,-2.8 9726084,-1.18039071,-2.387734|H,0,-2.64490284,-1.83025971,-3.209008|C, 0,-2.89721384,0.20882629,-2.387536|H,0,-2.64506584,0.85882829,-3.20878 |O,0,-3.95456984,-1.63388971,-1.602492|O,0,-3.95460884,0.66209729,-1.6 02215|C,0,-4.54318184,-0.48597171,-0.998247|H,0,-5.62649584,-0.4859777 1,-1.177238|H,0,-4.33961684,-0.48610971,0.081389||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.488669|RMSD=5.719e-009|Dipole=-0.1148308,-0.000 0537,-0.0985232|Quadrupole=-1.1798814,-1.328543,2.5084244,0.0002966,-1 .9266296,-0.0003837|PG=C01 [X(C9H12O2)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 17:58:40 2018.