Entering Gaussian System, Link 0=g03 Input=c00121.gjf Output=c00121.log Initial command: l1.exe .\gxx.inp c00121.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 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=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ m-Xylene ( C8H10 ) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.61571 0.36616 0.00137 H 2.7033 0.36273 0.00234 C 0.92311 1.57667 0.00088 C -0.47149 1.58817 -0.00022 C -1.19214 0.38765 -0.00064 C -0.47826 -0.81687 -0.00027 C 0.92151 -0.84986 0.00058 H 1.47239 2.51486 0.00145 H -1.00678 2.53492 -0.00056 H -1.02875 -1.75709 -0.0006 C 1.65701 -2.1708 -0.0007 H 2.7418 -2.02448 0.01685 H 1.38954 -2.7811 0.87112 H 1.41642 -2.76425 -0.89192 C -2.70402 0.38248 -0.00058 H -3.10737 1.40018 -0.01005 H -3.10461 -0.1421 -0.87721 H -3.10449 -0.12527 0.88604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615708 0.366163 0.001372 2 1 0 2.703299 0.362730 0.002343 3 6 0 0.923109 1.576666 0.000876 4 6 0 -0.471491 1.588170 -0.000223 5 6 0 -1.192139 0.387648 -0.000644 6 6 0 -0.478258 -0.816868 -0.000270 7 6 0 0.921515 -0.849862 0.000584 8 1 0 1.472394 2.514862 0.001446 9 1 0 -1.006780 2.534919 -0.000564 10 1 0 -1.028748 -1.757092 -0.000596 11 6 0 1.657006 -2.170799 -0.000696 12 1 0 2.741796 -2.024478 0.016854 13 1 0 1.389539 -2.781096 0.871119 14 1 0 1.416421 -2.764245 -0.891920 15 6 0 -2.704024 0.382481 -0.000578 16 1 0 -3.107366 1.400180 -0.010047 17 1 0 -3.104606 -0.142097 -0.877206 18 1 0 -3.104492 -0.125273 0.886039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087597 0.000000 3 C 1.394636 2.154697 0.000000 4 C 2.418616 3.403087 1.394649 0.000000 5 C 2.807930 3.895519 2.426529 1.400209 0.000000 6 C 2.405049 3.393194 2.773597 2.405047 1.400174 7 C 1.400222 2.155259 2.426529 2.807929 2.449279 8 H 2.153473 2.479273 1.087164 2.153474 3.409513 9 H 3.403079 4.299198 2.154698 1.087597 2.155256 10 H 3.391366 4.292066 3.863119 3.391358 2.150956 11 C 2.537298 2.741078 3.818651 4.319762 3.829266 12 H 2.642627 2.387563 4.034366 4.834948 4.614597 13 H 3.273050 3.516303 4.468218 4.828370 4.179232 14 H 3.261463 3.497676 4.459143 4.827303 4.187290 15 C 4.319763 5.407360 3.818662 2.537300 1.511894 16 H 4.834950 5.902566 4.034352 2.642588 2.166426 17 H 4.828208 5.895780 4.466281 3.270507 2.169452 18 H 4.827466 5.894871 4.461130 3.264053 2.169421 6 7 8 9 10 6 C 0.000000 7 C 1.400162 0.000000 8 H 3.860760 3.409521 0.000000 9 H 3.393200 3.895519 2.479256 0.000000 10 H 1.089523 2.150951 4.950283 4.292067 0.000000 11 C 2.528336 1.511893 4.689296 5.407359 2.717430 12 H 3.439093 2.166428 4.713515 5.902560 3.780052 13 H 2.847136 2.169457 5.367529 5.895947 2.767053 14 H 2.859568 2.169414 5.354456 5.894706 2.790639 15 C 2.528334 3.829256 4.689299 2.741099 2.717411 16 H 3.439129 4.614616 4.713475 2.387505 3.780094 17 H 2.849918 4.181040 5.364736 3.512234 2.772335 18 H 2.856738 4.185426 5.357304 3.501868 2.785259 11 12 13 14 15 11 C 0.000000 12 H 1.094754 0.000000 13 H 1.097298 1.769417 0.000000 14 H 1.097424 1.769108 1.763324 0.000000 15 C 5.053495 5.954050 5.246460 5.260651 0.000000 16 H 5.954092 6.778030 6.203361 6.211666 1.094754 17 H 5.249462 6.206699 5.497118 5.226430 1.097326 18 H 5.257598 6.208183 5.220147 5.528469 1.097396 16 17 18 16 H 0.000000 17 H 1.769348 0.000000 18 H 1.769177 1.763326 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209309 1.132325 -0.001372 2 1 0 -2.149605 1.678868 -0.002343 3 6 0 -0.000009 1.827021 -0.000876 4 6 0 1.209307 1.132327 0.000223 5 6 0 1.224644 -0.267798 0.000644 6 6 0 0.000002 -0.946575 0.000270 7 6 0 -1.224635 -0.267814 -0.000584 8 1 0 -0.000004 2.914185 -0.001446 9 1 0 2.149591 1.678891 0.000564 10 1 0 0.000011 -2.036098 0.000596 11 6 0 -2.526747 -1.036139 0.000696 12 1 0 -3.388963 -0.361779 -0.016854 13 1 0 -2.604283 -1.697947 -0.871119 14 1 0 -2.618968 -1.669823 0.891920 15 6 0 2.526749 -1.036137 0.000578 16 1 0 3.389014 -0.361677 0.010047 17 1 0 2.607397 -1.691227 0.877206 18 1 0 2.615799 -1.676651 -0.886039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5535456 1.7583761 1.1937243 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.285262229882 2.139783426768 -0.002593642819 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 -2.285262229882 2.139783426768 -0.002593642819 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 -2.285262229882 2.139783426768 -0.002593642819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.285262229882 2.139783426768 -0.002593642819 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.062165284261 3.172599870249 -0.004426997572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.062165284261 3.172599870249 -0.004426997572 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.000016267968 3.452569693683 -0.001656181469 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 8 SP 3 bf 19 - 22 -0.000016267968 3.452569693683 -0.001656181469 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 9 SP 1 bf 23 - 26 -0.000016267968 3.452569693683 -0.001656181469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.000016267968 3.452569693683 -0.001656181469 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.285258447484 2.139787923898 0.000422100159 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 12 SP 3 bf 34 - 37 2.285258447484 2.139787923898 0.000422100159 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 13 SP 1 bf 38 - 41 2.285258447484 2.139787923898 0.000422100159 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.285258447484 2.139787923898 0.000422100159 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.314240838293 -0.506064360979 0.001216460278 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 C5 Shell 16 SP 3 bf 49 - 52 2.314240838293 -0.506064360979 0.001216460278 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 C5 Shell 17 SP 1 bf 53 - 56 2.314240838293 -0.506064360979 0.001216460278 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.314240838293 -0.506064360979 0.001216460278 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 0.000003512297 -1.788767848548 0.000510696359 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 C6 Shell 20 SP 3 bf 64 - 67 0.000003512297 -1.788767848548 0.000510696359 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 C6 Shell 21 SP 1 bf 68 - 71 0.000003512297 -1.788767848548 0.000510696359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 0.000003512297 -1.788767848548 0.000510696359 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -2.314224879364 -0.506094285774 -0.001103174867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -2.314224879364 -0.506094285774 -0.001103174867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -2.314224879364 -0.506094285774 -0.001103174867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -2.314224879364 -0.506094285774 -0.001103174867 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.000006728470 5.507011110626 -0.002732642569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.000006728470 5.507011110626 -0.002732642569 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.062138809982 3.172644794665 0.001065887561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.062138809982 3.172644794665 0.001065887561 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.000021668260 -3.847667645193 0.001126492798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.000021668260 -3.847667645193 0.001126492798 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -4.774859449069 -1.958019676325 0.001314855596 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 34 SP 3 bf 100 - 103 -4.774859449069 -1.958019676325 0.001314855596 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 35 SP 1 bf 104 - 107 -4.774859449069 -1.958019676325 0.001314855596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -4.774859449069 -1.958019676325 0.001314855596 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -6.404211645741 -0.683662660166 -0.031850269667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -6.404211645741 -0.683662660166 -0.031850269667 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.921382145720 -3.208655699190 -1.646176832341 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.921382145720 -3.208655699190 -1.646176832341 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.949131704766 -3.155508528920 1.685483802353 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.949131704766 -3.155508528920 1.685483802353 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 4.774863020083 -1.958015131747 0.001091583074 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 44 SP 3 bf 121 - 124 4.774863020083 -1.958015131747 0.001091583074 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 45 SP 1 bf 125 - 128 4.774863020083 -1.958015131747 0.001091583074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 4.774863020083 -1.958015131747 0.001091583074 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 6.404308560874 -0.683471416374 0.018986539927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 6.404308560874 -0.683471416374 0.018986539927 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.927266850422 -3.195956613228 1.657679606104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 4.927266850422 -3.195956613228 1.657679606104 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.943143668175 -3.168411658328 -1.674371764466 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 4.943143668175 -3.168411658328 -1.674371764466 0.1612777588D+00 0.1000000000D+01 There are 140 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -310.884491227 A.U. after 14 cycles Convg = 0.1888D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10850320D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 31 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 304 with in-core refinement. Isotropic polarizability for W= 0.000000 79.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19033 -10.19032 -10.18148 -10.17987 -10.17987 Alpha occ. eigenvalues -- -10.17807 -10.17802 -10.17655 -0.84867 -0.77341 Alpha occ. eigenvalues -- -0.75011 -0.68455 -0.67301 -0.58919 -0.56350 Alpha occ. eigenvalues -- -0.49577 -0.45962 -0.43921 -0.41842 -0.40848 Alpha occ. eigenvalues -- -0.40398 -0.39641 -0.39225 -0.36799 -0.33664 Alpha occ. eigenvalues -- -0.33128 -0.32837 -0.23550 -0.23068 Alpha virt. eigenvalues -- 0.00379 0.01252 0.09779 0.12249 0.12598 Alpha virt. eigenvalues -- 0.14231 0.15165 0.15664 0.16992 0.18033 Alpha virt. eigenvalues -- 0.18419 0.20290 0.21887 0.25074 0.25135 Alpha virt. eigenvalues -- 0.32261 0.32704 0.35018 0.37963 0.43387 Alpha virt. eigenvalues -- 0.50324 0.52106 0.54687 0.55526 0.55633 Alpha virt. eigenvalues -- 0.58246 0.58293 0.58443 0.59225 0.62613 Alpha virt. eigenvalues -- 0.62705 0.63890 0.67629 0.70607 0.71255 Alpha virt. eigenvalues -- 0.71526 0.74796 0.75684 0.77345 0.78726 Alpha virt. eigenvalues -- 0.83571 0.84712 0.86106 0.88144 0.88515 Alpha virt. eigenvalues -- 0.89969 0.91698 0.91896 0.95075 0.96414 Alpha virt. eigenvalues -- 0.97418 1.00537 1.04381 1.11602 1.13736 Alpha virt. eigenvalues -- 1.18318 1.19831 1.20593 1.26623 1.34198 Alpha virt. eigenvalues -- 1.37435 1.38192 1.41003 1.46195 1.47517 Alpha virt. eigenvalues -- 1.50195 1.51573 1.57146 1.79018 1.81334 Alpha virt. eigenvalues -- 1.84575 1.86241 1.89822 1.89867 1.91115 Alpha virt. eigenvalues -- 1.91138 1.92018 1.96271 2.07456 2.07869 Alpha virt. eigenvalues -- 2.11184 2.12264 2.16878 2.21810 2.22889 Alpha virt. eigenvalues -- 2.28948 2.29132 2.32239 2.33774 2.35247 Alpha virt. eigenvalues -- 2.37303 2.38439 2.45713 2.61085 2.62769 Alpha virt. eigenvalues -- 2.67034 2.77144 2.78041 2.80292 2.81177 Alpha virt. eigenvalues -- 2.92760 3.08756 3.41749 4.09947 4.12308 Alpha virt. eigenvalues -- 4.12824 4.23508 4.24414 4.37867 4.43059 Alpha virt. eigenvalues -- 4.72162 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19033 -10.19032 -10.18148 -10.17987 -10.17987 1 1 C 1S 0.01511 -0.01506 0.07967 -0.00217 -0.00169 2 2S 0.00020 -0.00048 0.00333 -0.00016 -0.00009 3 2PX -0.00005 0.00002 -0.00031 0.00008 0.00006 4 2PY 0.00026 -0.00023 -0.00014 0.00002 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00770 -0.00316 0.00739 -0.00021 -0.00159 7 3PX 0.00251 0.00006 0.00389 0.00028 -0.00124 8 3PY -0.00286 0.00183 -0.00063 0.00007 0.00027 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00031 0.00030 -0.00108 0.00001 0.00000 11 4YY -0.00047 0.00045 -0.00105 0.00004 0.00004 12 4ZZ -0.00033 0.00023 -0.00098 -0.00002 -0.00003 13 4XY -0.00001 0.00003 -0.00012 -0.00007 -0.00005 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 H 1S 0.00003 0.00005 0.00000 0.00001 -0.00007 17 2S 0.00071 -0.00005 0.00084 -0.00002 -0.00040 18 3 C 1S 0.00095 0.00002 0.98633 0.00003 0.00085 19 2S 0.00018 0.00000 0.04938 -0.00001 -0.00018 20 2PX 0.00000 -0.00005 0.00000 0.00000 0.00000 21 2PY 0.00001 0.00000 -0.00018 0.00000 0.00001 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00472 -0.00008 -0.01812 0.00009 0.00251 24 3PX -0.00001 0.00051 0.00000 -0.00004 0.00000 25 3PY 0.00296 0.00005 0.00444 -0.00005 -0.00157 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00006 0.00000 -0.00914 0.00000 0.00002 28 4YY 0.00008 0.00000 -0.00927 0.00000 0.00001 29 4ZZ 0.00005 0.00000 -0.00948 0.00000 -0.00010 30 4XY 0.00000 -0.00005 0.00000 0.00003 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.01462 0.01554 0.07966 0.00205 -0.00184 34 2S 0.00018 0.00049 0.00333 0.00015 -0.00010 35 2PX 0.00005 0.00002 0.00031 0.00007 -0.00006 36 2PY 0.00025 0.00023 -0.00014 -0.00002 0.00004 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00759 0.00341 0.00739 0.00010 -0.00160 39 3PX -0.00251 -0.00003 -0.00389 0.00037 0.00121 40 3PY -0.00280 -0.00192 -0.00063 -0.00006 0.00028 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX -0.00030 -0.00031 -0.00108 -0.00001 0.00000 43 4YY -0.00046 -0.00047 -0.00105 -0.00004 0.00004 44 4ZZ -0.00033 -0.00024 -0.00098 0.00001 -0.00003 45 4XY 0.00001 0.00003 0.00012 -0.00006 0.00005 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.69026 0.71299 -0.00231 0.00789 -0.00840 49 2S 0.03456 0.03556 -0.00004 0.00040 -0.00068 50 2PX -0.00001 -0.00001 0.00002 0.00019 -0.00014 51 2PY 0.00001 0.00002 -0.00005 -0.00006 0.00007 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S -0.01577 -0.01164 -0.00348 -0.00174 0.00493 54 3PX 0.00285 0.00025 0.00153 -0.00324 0.00051 55 3PY -0.00180 -0.00088 -0.00113 0.00022 -0.00053 56 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 57 4XX -0.00629 -0.00659 0.00003 0.00021 -0.00017 58 4YY -0.00626 -0.00651 0.00006 0.00005 -0.00007 59 4ZZ -0.00648 -0.00674 0.00005 -0.00003 -0.00007 60 4XY 0.00007 0.00004 -0.00001 -0.00005 0.00011 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.02682 0.00043 -0.00099 -0.00006 -0.00170 64 2S 0.00053 0.00001 -0.00025 0.00000 -0.00012 65 2PX 0.00001 -0.00044 0.00000 0.00012 0.00000 66 2PY -0.00029 0.00000 -0.00004 0.00000 0.00009 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.01057 0.00017 0.00276 -0.00007 -0.00201 69 3PX -0.00003 0.00200 0.00000 -0.00229 0.00008 70 3PY 0.00423 0.00007 0.00187 -0.00004 -0.00108 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX -0.00085 -0.00001 0.00002 0.00000 0.00004 73 4YY -0.00063 -0.00001 0.00001 0.00000 0.00012 74 4ZZ -0.00052 -0.00001 -0.00006 0.00000 -0.00003 75 4XY 0.00000 -0.00015 0.00000 -0.00015 0.00001 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.71278 -0.69048 -0.00231 -0.00845 -0.00784 79 2S 0.03568 -0.03443 -0.00004 -0.00045 -0.00065 80 2PX 0.00001 -0.00001 -0.00002 0.00020 0.00013 81 2PY 0.00001 -0.00002 -0.00005 0.00007 0.00006 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.01613 0.01113 -0.00348 0.00207 0.00480 84 3PX -0.00286 0.00016 -0.00153 -0.00327 -0.00028 85 3PY -0.00183 0.00082 -0.00113 -0.00026 -0.00051 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00650 0.00638 0.00003 -0.00022 -0.00016 88 4YY -0.00647 0.00631 0.00006 -0.00006 -0.00007 89 4ZZ -0.00669 0.00653 0.00005 0.00002 -0.00007 90 4XY -0.00007 0.00004 0.00001 -0.00005 -0.00011 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00010 0.00000 -0.00047 0.00000 0.00002 94 2S -0.00060 -0.00001 0.00096 0.00002 0.00048 95 9 H 1S 0.00003 -0.00005 0.00000 -0.00001 -0.00007 96 2S 0.00071 0.00007 0.00084 0.00000 -0.00040 97 10 H 1S 0.00000 0.00000 0.00006 0.00000 -0.00014 98 2S 0.00058 0.00001 0.00050 0.00000 -0.00008 99 11 C 1S 0.00814 -0.00797 -0.00047 0.72576 0.67752 100 2S 0.00030 -0.00038 -0.00010 0.03671 0.03416 101 2PX -0.00018 0.00013 -0.00002 0.00007 0.00005 102 2PY -0.00016 0.00015 -0.00001 -0.00004 0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00132 -0.00162 -0.00014 -0.01351 -0.01148 105 3PX 0.00069 -0.00055 -0.00004 -0.00098 -0.00057 106 3PY 0.00067 -0.00096 0.00012 -0.00059 -0.00023 107 3PZ -0.00001 0.00002 0.00000 0.00000 0.00000 108 4XX -0.00037 0.00036 -0.00002 -0.00669 -0.00628 109 4YY -0.00026 0.00019 0.00001 -0.00670 -0.00624 110 4ZZ -0.00012 0.00008 -0.00004 -0.00663 -0.00623 111 4XY -0.00014 0.00014 0.00002 -0.00006 -0.00004 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00006 0.00007 -0.00003 -0.00001 -0.00003 115 2S -0.00016 0.00031 0.00002 0.00196 0.00182 116 13 H 1S -0.00012 0.00008 0.00000 0.00002 -0.00002 117 2S 0.00029 -0.00033 0.00001 0.00200 0.00186 118 14 H 1S -0.00012 0.00008 0.00000 0.00002 -0.00002 119 2S 0.00030 -0.00035 0.00001 0.00201 0.00186 120 15 C 1S 0.00788 0.00823 -0.00047 -0.67754 0.72574 121 2S 0.00029 0.00039 -0.00010 -0.03427 0.03660 122 2PX 0.00018 0.00014 0.00002 0.00006 -0.00005 123 2PY -0.00016 -0.00016 -0.00001 0.00004 0.00001 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00127 0.00166 -0.00014 0.01269 -0.01238 126 3PX -0.00067 -0.00057 0.00004 -0.00094 0.00063 127 3PY 0.00064 0.00098 0.00012 0.00057 -0.00027 128 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 129 4XX -0.00036 -0.00038 -0.00002 0.00624 -0.00673 130 4YY -0.00025 -0.00020 0.00001 0.00626 -0.00669 131 4ZZ -0.00011 -0.00009 -0.00004 0.00619 -0.00667 132 4XY 0.00014 0.00014 -0.00002 -0.00006 0.00004 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S -0.00005 -0.00007 -0.00003 0.00001 -0.00003 136 2S -0.00015 -0.00031 0.00002 -0.00183 0.00195 137 17 H 1S -0.00011 -0.00008 0.00000 -0.00002 -0.00002 138 2S 0.00028 0.00034 0.00001 -0.00187 0.00199 139 18 H 1S -0.00012 -0.00009 0.00000 -0.00002 -0.00002 140 2S 0.00029 0.00036 0.00001 -0.00187 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-0.00093 0.00019 0.00275 119 2S 0.02163 0.04074 -0.00230 0.00034 0.00266 120 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00127 112 4XZ 0.00000 0.00032 113 4YZ 0.00000 0.00000 0.00156 114 12 H 1S 0.00391 0.00000 0.00000 0.21228 115 2S 0.00081 0.00000 0.00000 0.10556 0.13636 116 13 H 1S 0.00001 0.00007 0.00368 -0.00041 -0.00581 117 2S 0.00001 0.00002 0.00082 -0.00612 -0.01576 118 14 H 1S 0.00002 0.00010 0.00353 -0.00041 -0.00582 119 2S 0.00001 0.00003 0.00079 -0.00614 -0.01583 120 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21144 117 2S 0.10650 0.13959 118 14 H 1S -0.00042 -0.00661 0.21142 119 2S -0.00662 -0.01949 0.10651 0.13963 120 15 C 1S 0.00000 0.00000 0.00000 0.00000 2.05059 121 2S 0.00000 0.00000 0.00000 0.00000 -0.01151 122 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00000 0.00000 0.00000 0.00000 -0.03423 126 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XX 0.00000 0.00000 0.00000 0.00000 -0.00136 130 4YY 0.00000 0.00000 0.00000 0.00000 -0.00145 131 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00147 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00170 136 2S 0.00000 0.00000 0.00000 0.00000 -0.00064 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00065 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00166 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00064 121 122 123 124 125 121 2S 0.29887 122 2PX 0.00000 0.39143 123 2PY 0.00000 0.00000 0.40370 124 2PZ 0.00000 0.00000 0.00000 0.40337 125 3S 0.23551 0.00000 0.00000 0.00000 0.33115 126 3PX 0.00000 0.11268 0.00000 0.00000 0.00000 127 3PY 0.00000 0.00000 0.11564 0.00000 0.00000 128 3PZ 0.00000 0.00000 0.00000 0.10848 0.00000 129 4XX -0.00215 0.00000 0.00000 0.00000 -0.00038 130 4YY -0.00048 0.00000 0.00000 0.00000 -0.00050 131 4ZZ 0.00013 0.00000 0.00000 0.00000 -0.00032 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.02781 0.05956 0.03815 0.00001 0.03158 136 2S 0.01142 0.03760 0.02254 0.00000 0.00233 137 17 H 1S 0.02737 0.00037 0.03405 0.06218 0.03015 138 2S 0.01161 0.00020 0.02086 0.03895 0.00384 139 18 H 1S 0.02736 0.00047 0.03252 0.06358 0.03011 140 2S 0.01160 0.00026 0.01991 0.03983 0.00384 126 127 128 129 130 126 3PX 0.10382 127 3PY 0.00000 0.10494 128 3PZ 0.00000 0.00000 0.09132 129 4XX 0.00000 0.00000 0.00000 0.00128 130 4YY 0.00000 0.00000 0.00000 -0.00003 0.00040 131 4ZZ 0.00000 0.00000 0.00000 -0.00025 0.00009 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.04105 0.02478 0.00000 0.00227 0.00025 136 2S 0.04066 0.02202 0.00000 0.00274 0.00012 137 17 H 1S 0.00037 0.02412 0.04110 -0.00093 0.00032 138 2S 0.00035 0.02309 0.03935 -0.00231 0.00053 139 18 H 1S 0.00045 0.02308 0.04207 -0.00093 0.00023 140 2S 0.00042 0.02209 0.04030 -0.00230 0.00040 131 132 133 134 135 131 4ZZ 0.00112 132 4XY 0.00000 0.00127 133 4XZ 0.00000 0.00000 0.00032 134 4YZ 0.00000 0.00000 0.00000 0.00156 135 16 H 1S -0.00081 0.00391 0.00000 0.00000 0.21228 136 2S -0.00211 0.00081 0.00000 0.00000 0.10556 137 17 H 1S 0.00253 0.00002 0.00007 0.00365 -0.00041 138 2S 0.00247 0.00001 0.00002 0.00081 -0.00613 139 18 H 1S 0.00268 0.00002 0.00009 0.00357 -0.00041 140 2S 0.00260 0.00001 0.00003 0.00079 -0.00614 136 137 138 139 140 136 2S 0.13636 137 17 H 1S -0.00581 0.21144 138 2S -0.01578 0.10650 0.13961 139 18 H 1S -0.00582 -0.00042 -0.00661 0.21142 140 2S -0.01581 -0.00662 -0.01949 0.10651 0.13962 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70886 3 2PX 0.75070 4 2PY 0.75262 5 2PZ 0.57651 6 3S 0.52277 7 3PX 0.21542 8 3PY 0.21281 9 3PZ 0.44581 10 4XX 0.00954 11 4YY 0.00269 12 4ZZ -0.02438 13 4XY 0.01363 14 4XZ 0.00294 15 4YZ 0.00498 16 2 H 1S 0.53426 17 2S 0.34766 18 3 C 1S 1.99190 19 2S 0.71100 20 2PX 0.76399 21 2PY 0.74985 22 2PZ 0.56180 23 3S 0.51568 24 3PX 0.16762 25 3PY 0.22516 26 3PZ 0.42651 27 4XX 0.00044 28 4YY 0.01454 29 4ZZ -0.02448 30 4XY 0.01049 31 4XZ 0.00662 32 4YZ 0.00189 33 4 C 1S 1.99190 34 2S 0.70886 35 2PX 0.75070 36 2PY 0.75263 37 2PZ 0.57651 38 3S 0.52276 39 3PX 0.21542 40 3PY 0.21281 41 3PZ 0.44582 42 4XX 0.00954 43 4YY 0.00269 44 4ZZ -0.02438 45 4XY 0.01363 46 4XZ 0.00294 47 4YZ 0.00498 48 5 C 1S 1.99193 49 2S 0.71469 50 2PX 0.74364 51 2PY 0.75966 52 2PZ 0.56088 53 3S 0.45431 54 3PX 0.09873 55 3PY 0.10138 56 3PZ 0.38690 57 4XX 0.00279 58 4YY 0.00148 59 4ZZ -0.02342 60 4XY 0.01336 61 4XZ 0.00552 62 4YZ 0.00640 63 6 C 1S 1.99191 64 2S 0.70559 65 2PX 0.76042 66 2PY 0.73917 67 2PZ 0.58364 68 3S 0.55497 69 3PX 0.20282 70 3PY 0.23462 71 3PZ 0.44650 72 4XX 0.00196 73 4YY 0.01394 74 4ZZ -0.02456 75 4XY 0.01036 76 4XZ 0.00590 77 4YZ 0.00183 78 7 C 1S 1.99193 79 2S 0.71469 80 2PX 0.74364 81 2PY 0.75965 82 2PZ 0.56088 83 3S 0.45431 84 3PX 0.09873 85 3PY 0.10138 86 3PZ 0.38690 87 4XX 0.00279 88 4YY 0.00148 89 4ZZ -0.02342 90 4XY 0.01336 91 4XZ 0.00552 92 4YZ 0.00640 93 8 H 1S 0.53398 94 2S 0.34126 95 9 H 1S 0.53426 96 2S 0.34766 97 10 H 1S 0.53381 98 2S 0.35458 99 11 C 1S 1.99187 100 2S 0.67662 101 2PX 0.70180 102 2PY 0.71815 103 2PZ 0.71728 104 3S 0.64287 105 3PX 0.32584 106 3PY 0.36220 107 3PZ 0.36424 108 4XX 0.00104 109 4YY -0.00002 110 4ZZ 0.00452 111 4XY 0.00988 112 4XZ 0.00245 113 4YZ 0.01119 114 12 H 1S 0.52699 115 2S 0.31977 116 13 H 1S 0.52398 117 2S 0.31544 118 14 H 1S 0.52387 119 2S 0.31516 120 15 C 1S 1.99187 121 2S 0.67662 122 2PX 0.70180 123 2PY 0.71815 124 2PZ 0.71728 125 3S 0.64287 126 3PX 0.32584 127 3PY 0.36221 128 3PZ 0.36424 129 4XX 0.00104 130 4YY -0.00003 131 4ZZ 0.00452 132 4XY 0.00988 133 4XZ 0.00245 134 4YZ 0.01120 135 16 H 1S 0.52699 136 2S 0.31977 137 17 H 1S 0.52396 138 2S 0.31538 139 18 H 1S 0.52390 140 2S 0.31522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947787 0.351636 0.525079 -0.040708 -0.039786 -0.035020 2 H 0.351636 0.616541 -0.047367 0.004676 0.000609 0.006338 3 C 0.525079 -0.047367 4.895250 0.525065 -0.018466 -0.057463 4 C -0.040708 0.004676 0.525065 4.947782 0.562322 -0.035021 5 C -0.039786 0.000609 -0.018466 0.562322 4.618963 0.524072 6 C -0.035020 0.006338 -0.057463 -0.035021 0.524072 5.073754 7 C 0.562299 -0.041201 -0.018463 -0.039786 -0.008311 0.524093 8 H -0.039193 -0.005442 0.351995 -0.039192 0.003464 0.001257 9 H 0.004676 -0.000187 -0.047368 0.351634 -0.041197 0.006339 10 H 0.006131 -0.000191 0.000247 0.006130 -0.052563 0.356679 11 C -0.055379 -0.010818 0.007497 0.000672 0.005296 -0.065768 12 H -0.002933 0.007068 0.000149 -0.000009 -0.000109 0.003538 13 H 0.000831 0.000122 -0.000192 0.000030 -0.000063 -0.002884 14 H 0.000655 0.000134 -0.000192 0.000030 -0.000075 -0.002874 15 C 0.000672 0.000010 0.007497 -0.055373 0.345357 -0.065774 16 H -0.000009 0.000000 0.000149 -0.002932 -0.028768 0.003539 17 H 0.000030 0.000000 -0.000192 0.000790 -0.026288 -0.002880 18 H 0.000030 0.000000 -0.000192 0.000695 -0.026207 -0.002879 7 8 9 10 11 12 1 C 0.562299 -0.039193 0.004676 0.006131 -0.055379 -0.002933 2 H -0.041201 -0.005442 -0.000187 -0.000191 -0.010818 0.007068 3 C -0.018463 0.351995 -0.047368 0.000247 0.007497 0.000149 4 C -0.039786 -0.039192 0.351634 0.006130 0.000672 -0.000009 5 C -0.008311 0.003464 -0.041197 -0.052563 0.005296 -0.000109 6 C 0.524093 0.001257 0.006339 0.356679 -0.065768 0.003538 7 C 4.618963 0.003464 0.000608 -0.052558 0.345357 -0.028767 8 H 0.003464 0.604715 -0.005442 0.000022 -0.000205 -0.000008 9 H 0.000608 -0.005442 0.616540 -0.000191 0.000010 0.000000 10 H -0.052558 0.000022 -0.000191 0.632801 -0.008401 0.000017 11 C 0.345357 -0.000205 0.000010 -0.008401 5.221949 0.364359 12 H -0.028767 -0.000008 0.000000 0.000017 0.364359 0.559758 13 H -0.026300 0.000003 0.000000 0.002244 0.362842 -0.028098 14 H -0.026196 0.000003 0.000000 0.002080 0.362745 -0.028207 15 C 0.005295 -0.000205 -0.010819 -0.008399 -0.000206 0.000002 16 H -0.000109 -0.000008 0.007069 0.000017 0.000002 0.000000 17 H -0.000063 0.000003 0.000125 0.002205 0.000001 0.000000 18 H -0.000074 0.000003 0.000131 0.002117 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000831 0.000655 0.000672 -0.000009 0.000030 0.000030 2 H 0.000122 0.000134 0.000010 0.000000 0.000000 0.000000 3 C -0.000192 -0.000192 0.007497 0.000149 -0.000192 -0.000192 4 C 0.000030 0.000030 -0.055373 -0.002932 0.000790 0.000695 5 C -0.000063 -0.000075 0.345357 -0.028768 -0.026288 -0.026207 6 C -0.002884 -0.002874 -0.065774 0.003539 -0.002880 -0.002879 7 C -0.026300 -0.026196 0.005295 -0.000109 -0.000063 -0.000074 8 H 0.000003 0.000003 -0.000205 -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 -0.010819 0.007069 0.000125 0.000131 10 H 0.002244 0.002080 -0.008399 0.000017 0.002205 0.002117 11 C 0.362842 0.362745 -0.000206 0.000002 0.000001 0.000001 12 H -0.028098 -0.028207 0.000002 0.000000 0.000000 0.000000 13 H 0.564027 -0.033138 0.000001 0.000000 0.000002 -0.000004 14 H -0.033138 0.564071 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.221950 0.364359 0.362829 0.362758 16 H 0.000000 0.000000 0.364359 0.559756 -0.028124 -0.028179 17 H 0.000002 -0.000004 0.362829 -0.028124 0.564044 -0.033140 18 H -0.000004 0.000001 0.362758 -0.028179 -0.033140 0.564055 Mulliken atomic charges: 1 1 C -0.186797 2 H 0.118072 3 C -0.123034 4 C -0.186803 5 C 0.181750 6 C -0.229046 7 C 0.181748 8 H 0.124766 9 H 0.118073 10 H 0.111613 11 C -0.529952 12 H 0.153240 13 H 0.160578 14 H 0.160964 15 C -0.529953 16 H 0.153238 17 H 0.160662 18 H 0.160881 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068724 2 H 0.000000 3 C 0.001732 4 C -0.068731 5 C 0.181750 6 C -0.117434 7 C 0.181748 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.055170 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.055171 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089697 2 H 0.008342 3 C 0.037836 4 C -0.089702 5 C 0.095458 6 C -0.095080 7 C 0.095452 8 H 0.005126 9 H 0.008341 10 H 0.007031 11 C 0.090758 12 H -0.017355 13 H -0.032064 14 H -0.032892 15 C 0.090757 16 H -0.017353 17 H -0.032256 18 H -0.032701 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081356 2 H 0.000000 3 C 0.042962 4 C -0.081361 5 C 0.095458 6 C -0.088050 7 C 0.095452 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.008447 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.008447 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3744 Z= 0.0010 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2406 YY= -44.8940 ZZ= -51.0736 XY= 0.0000 XZ= -0.0045 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4955 YY= 1.8421 ZZ= -4.3375 XY= 0.0000 XZ= -0.0045 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 3.0824 ZZZ= 0.0194 XYY= 0.0004 XXY= 1.5467 XXZ= 0.0006 XZZ= -0.0002 YZZ= -3.6827 YYZ= -0.0135 XYZ= 0.0260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.6224 YYYY= -435.5435 ZZZZ= -66.0535 XXXY= 0.0005 XXXZ= 0.0226 YYYX= 0.0005 YYYZ= 0.1181 ZZZX= -0.1867 ZZZY= 0.0851 XXYY= -217.8351 XXZZ= -161.7011 YYZZ= -89.9148 XXYZ= 0.0003 YYXZ= 0.0328 ZZXY= -0.0011 N-N= 3.403437602319D+02 E-N=-1.399642504023D+03 KE= 3.077744437814D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19033 15.88185 2 (A)--O -10.19032 15.88131 3 (A)--O -10.18148 15.87874 4 (A)--O -10.17987 15.88220 5 (A)--O -10.17987 15.88182 6 (A)--O -10.17807 15.87990 7 (A)--O -10.17802 15.88286 8 (A)--O -10.17655 15.88048 9 (A)--O -0.84867 1.47456 10 (A)--O -0.77341 1.48026 11 (A)--O -0.75011 1.52333 12 (A)--O -0.68455 1.43146 13 (A)--O -0.67301 1.50500 14 (A)--O -0.58919 1.41215 15 (A)--O -0.56350 1.47553 16 (A)--O -0.49577 1.02585 17 (A)--O -0.45962 1.24256 18 (A)--O -0.43921 1.32816 19 (A)--O -0.41842 0.91477 20 (A)--O -0.40848 0.94961 21 (A)--O -0.40398 1.23972 22 (A)--O -0.39641 1.29679 23 (A)--O -0.39225 1.09908 24 (A)--O -0.36799 1.23627 25 (A)--O -0.33664 0.99051 26 (A)--O -0.33128 1.48992 27 (A)--O -0.32837 1.42199 28 (A)--O -0.23550 1.14341 29 (A)--O -0.23068 1.15712 30 (A)--V 0.00379 1.30417 31 (A)--V 0.01252 1.39408 32 (A)--V 0.09779 0.91767 33 (A)--V 0.12249 0.95951 34 (A)--V 0.12598 1.01230 35 (A)--V 0.14231 1.31952 36 (A)--V 0.15165 0.97561 37 (A)--V 0.15664 1.11790 38 (A)--V 0.16992 0.97909 39 (A)--V 0.18033 0.94174 40 (A)--V 0.18419 1.13095 41 (A)--V 0.20290 1.24211 42 (A)--V 0.21887 1.38835 43 (A)--V 0.25074 1.66432 44 (A)--V 0.25135 1.59541 45 (A)--V 0.32261 1.46820 46 (A)--V 0.32704 1.63103 47 (A)--V 0.35018 1.57259 48 (A)--V 0.37963 1.92607 49 (A)--V 0.43387 1.42404 50 (A)--V 0.50324 2.22118 51 (A)--V 0.52106 1.88782 52 (A)--V 0.54687 1.79402 53 (A)--V 0.55526 2.09744 54 (A)--V 0.55633 2.53929 55 (A)--V 0.58246 2.09825 56 (A)--V 0.58293 1.90085 57 (A)--V 0.58443 1.86126 58 (A)--V 0.59225 2.19517 59 (A)--V 0.62613 2.09207 60 (A)--V 0.62705 1.97695 61 (A)--V 0.63890 2.33587 62 (A)--V 0.67629 2.11126 63 (A)--V 0.70607 2.14953 64 (A)--V 0.71255 2.10969 65 (A)--V 0.71526 2.12783 66 (A)--V 0.74796 2.19860 67 (A)--V 0.75684 2.33377 68 (A)--V 0.77345 2.68138 69 (A)--V 0.78726 2.27589 70 (A)--V 0.83571 2.92963 71 (A)--V 0.84712 2.62377 72 (A)--V 0.86106 2.60024 73 (A)--V 0.88144 2.48759 74 (A)--V 0.88515 2.53604 75 (A)--V 0.89969 2.56672 76 (A)--V 0.91698 2.48780 77 (A)--V 0.91896 2.47198 78 (A)--V 0.95075 2.62610 79 (A)--V 0.96414 2.70455 80 (A)--V 0.97418 2.73475 81 (A)--V 1.00537 2.46458 82 (A)--V 1.04381 2.59355 83 (A)--V 1.11602 2.24752 84 (A)--V 1.13736 2.19774 85 (A)--V 1.18318 2.48975 86 (A)--V 1.19831 2.32541 87 (A)--V 1.20593 2.38398 88 (A)--V 1.26623 2.39749 89 (A)--V 1.34198 2.43863 90 (A)--V 1.37435 2.50496 91 (A)--V 1.38192 2.46287 92 (A)--V 1.41003 2.57305 93 (A)--V 1.46195 2.58832 94 (A)--V 1.47517 2.63924 95 (A)--V 1.50195 2.67181 96 (A)--V 1.51573 2.68683 97 (A)--V 1.57146 2.88725 98 (A)--V 1.79018 3.11997 99 (A)--V 1.81334 3.21959 100 (A)--V 1.84575 3.11620 101 (A)--V 1.86241 3.34258 102 (A)--V 1.89822 3.04097 103 (A)--V 1.89867 3.04357 104 (A)--V 1.91115 3.11851 105 (A)--V 1.91138 3.11858 106 (A)--V 1.92018 3.15689 107 (A)--V 1.96271 3.42704 108 (A)--V 2.07456 3.58272 109 (A)--V 2.07869 3.59037 110 (A)--V 2.11184 3.34962 111 (A)--V 2.12264 3.52628 112 (A)--V 2.16878 3.45953 113 (A)--V 2.21810 3.58410 114 (A)--V 2.22889 3.46434 115 (A)--V 2.28948 3.60466 116 (A)--V 2.29132 3.62631 117 (A)--V 2.32239 3.73676 118 (A)--V 2.33774 3.60997 119 (A)--V 2.35247 3.83037 120 (A)--V 2.37303 3.79962 121 (A)--V 2.38439 3.66314 122 (A)--V 2.45713 3.73797 123 (A)--V 2.61085 4.02868 124 (A)--V 2.62769 4.33394 125 (A)--V 2.67034 3.94311 126 (A)--V 2.77144 4.55860 127 (A)--V 2.78041 4.52919 128 (A)--V 2.80292 4.50912 129 (A)--V 2.81177 4.58001 130 (A)--V 2.92760 4.51219 131 (A)--V 3.08756 4.97813 132 (A)--V 3.41749 5.27935 133 (A)--V 4.09947 10.19976 134 (A)--V 4.12308 10.24123 135 (A)--V 4.12824 10.21626 136 (A)--V 4.23508 10.14344 137 (A)--V 4.24414 10.22062 138 (A)--V 4.37867 10.15136 139 (A)--V 4.43059 10.16808 140 (A)--V 4.72162 10.42186 Total kinetic energy from orbitals= 3.077744437814D+02 Exact polarizability: 104.181 0.000 92.993 -0.009 -0.029 40.423 Approx polarizability: 153.276 -0.001 150.682 0.000 -0.048 59.073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101015 -0.000054939 -0.000002532 2 1 0.000037723 0.000029365 -0.000000225 3 6 0.000040683 0.000078378 -0.000001517 4 6 -0.000089246 0.000066264 0.000003684 5 6 -0.000039448 -0.000199749 -0.000005016 6 6 0.000033290 0.000063727 0.000001939 7 6 -0.000147865 -0.000126926 0.000003503 8 1 0.000000647 -0.000000107 -0.000000139 9 1 0.000006082 0.000046538 0.000000788 10 1 -0.000022431 -0.000039006 -0.000000291 11 6 0.000300022 -0.000276246 0.000003289 12 1 -0.000052054 0.000047348 0.000001509 13 1 -0.000057189 0.000119551 -0.000014041 14 1 -0.000052928 0.000119528 0.000008660 15 6 -0.000387114 0.000127415 -0.000001894 16 1 0.000066829 -0.000022162 -0.000000810 17 1 0.000131649 0.000009492 0.000012924 18 1 0.000130336 0.000011527 -0.000009829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387114 RMS 0.000099687 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000101( 1) -0.000055( 19) -0.000003( 37) 2 H 0.000038( 2) 0.000029( 20) 0.000000( 38) 3 C 0.000041( 3) 0.000078( 21) -0.000002( 39) 4 C -0.000089( 4) 0.000066( 22) 0.000004( 40) 5 C -0.000039( 5) -0.000200( 23) -0.000005( 41) 6 C 0.000033( 6) 0.000064( 24) 0.000002( 42) 7 C -0.000148( 7) -0.000127( 25) 0.000004( 43) 8 H 0.000001( 8) 0.000000( 26) 0.000000( 44) 9 H 0.000006( 9) 0.000047( 27) 0.000001( 45) 10 H -0.000022( 10) -0.000039( 28) 0.000000( 46) 11 C 0.000300( 11) -0.000276( 29) 0.000003( 47) 12 H -0.000052( 12) 0.000047( 30) 0.000002( 48) 13 H -0.000057( 13) 0.000120( 31) -0.000014( 49) 14 H -0.000053( 14) 0.000120( 32) 0.000009( 50) 15 C -0.000387( 15) 0.000127( 33) -0.000002( 51) 16 H 0.000067( 16) -0.000022( 34) -0.000001( 52) 17 H 0.000132( 17) 0.000009( 35) 0.000013( 53) 18 H 0.000130( 18) 0.000012( 36) -0.000010( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000387114 RMS 0.000099687 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 340.3437602319 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -310.884677261 A.U. after 9 cycles Convg = 0.7810D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10541525D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19177 -10.18891 -10.18600 -10.18150 -10.17945 Alpha occ. eigenvalues -- -10.17666 -10.17656 -10.17377 -0.84873 -0.77360 Alpha occ. eigenvalues -- -0.75006 -0.68519 -0.67232 -0.58920 -0.56350 Alpha occ. eigenvalues -- -0.49582 -0.45979 -0.43925 -0.42078 -0.40622 Alpha occ. eigenvalues -- -0.40428 -0.39628 -0.39300 -0.36706 -0.33661 Alpha occ. eigenvalues -- -0.33117 -0.32824 -0.23554 -0.23062 Alpha virt. eigenvalues -- 0.00376 0.01251 0.09667 0.11943 0.12921 Alpha virt. eigenvalues -- 0.14189 0.15000 0.15794 0.17007 0.18013 Alpha virt. eigenvalues -- 0.18428 0.20362 0.21952 0.24713 0.25499 Alpha virt. eigenvalues -- 0.32251 0.32703 0.35032 0.37966 0.43381 Alpha virt. eigenvalues -- 0.50302 0.52059 0.54703 0.55524 0.55649 Alpha virt. eigenvalues -- 0.58203 0.58303 0.58492 0.59223 0.62615 Alpha virt. eigenvalues -- 0.62703 0.63903 0.67623 0.70512 0.71237 Alpha virt. eigenvalues -- 0.71615 0.74804 0.75646 0.77409 0.78733 Alpha virt. eigenvalues -- 0.83514 0.84739 0.86120 0.87684 0.88975 Alpha virt. eigenvalues -- 0.89880 0.91365 0.92315 0.94887 0.96478 Alpha virt. eigenvalues -- 0.97546 1.00547 1.04381 1.11598 1.13730 Alpha virt. eigenvalues -- 1.18311 1.19838 1.20604 1.26621 1.34183 Alpha virt. eigenvalues -- 1.37409 1.38204 1.41026 1.46194 1.47517 Alpha virt. eigenvalues -- 1.50192 1.51575 1.57151 1.79013 1.81330 Alpha virt. eigenvalues -- 1.84543 1.86271 1.89509 1.90178 1.90743 Alpha virt. eigenvalues -- 1.91480 1.92048 1.96271 2.07435 2.07888 Alpha virt. eigenvalues -- 2.11168 2.12262 2.16880 2.21808 2.22894 Alpha virt. eigenvalues -- 2.28941 2.29121 2.32194 2.33773 2.35289 Alpha virt. eigenvalues -- 2.37326 2.38432 2.45724 2.61085 2.62768 Alpha virt. eigenvalues -- 2.67034 2.77143 2.78040 2.80290 2.81176 Alpha virt. eigenvalues -- 2.92761 3.08756 3.41748 4.09932 4.12306 Alpha virt. eigenvalues -- 4.12832 4.23371 4.24548 4.37867 4.43063 Alpha virt. eigenvalues -- 4.72162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944445 0.353048 0.524927 -0.040708 -0.039881 -0.035695 2 H 0.353048 0.603223 -0.046633 0.004575 0.000634 0.006229 3 C 0.524927 -0.046633 4.895368 0.525081 -0.018128 -0.057455 4 C -0.040708 0.004575 0.525081 4.951461 0.562394 -0.034360 5 C -0.039881 0.000634 -0.018128 0.562394 4.621292 0.523863 6 C -0.035695 0.006229 -0.057455 -0.034360 0.523863 5.073942 7 C 0.562169 -0.039682 -0.018784 -0.039701 -0.008310 0.524131 8 H -0.038131 -0.005327 0.351995 -0.040255 0.003486 0.001257 9 H 0.004779 -0.000187 -0.048112 0.350045 -0.042758 0.006451 10 H 0.006187 -0.000188 0.000248 0.006074 -0.054155 0.356677 11 C -0.054307 -0.010266 0.007366 0.000712 0.005204 -0.064779 12 H -0.002871 0.006792 0.000176 -0.000011 -0.000108 0.003513 13 H 0.000828 0.000118 -0.000195 0.000029 -0.000060 -0.002963 14 H 0.000647 0.000129 -0.000195 0.000029 -0.000073 -0.002948 15 C 0.000629 0.000010 0.007634 -0.056476 0.344201 -0.066779 16 H -0.000007 0.000000 0.000121 -0.003001 -0.028452 0.003565 17 H 0.000031 0.000000 -0.000189 0.000795 -0.026079 -0.002799 18 H 0.000031 0.000000 -0.000188 0.000702 -0.026014 -0.002801 7 8 9 10 11 12 1 C 0.562169 -0.038131 0.004779 0.006187 -0.054307 -0.002871 2 H -0.039682 -0.005327 -0.000187 -0.000188 -0.010266 0.006792 3 C -0.018784 0.351995 -0.048112 0.000248 0.007366 0.000176 4 C -0.039701 -0.040255 0.350045 0.006074 0.000712 -0.000011 5 C -0.008310 0.003486 -0.042758 -0.054155 0.005204 -0.000108 6 C 0.524131 0.001257 0.006451 0.356677 -0.064779 0.003513 7 C 4.617146 0.003443 0.000581 -0.050967 0.346161 -0.029041 8 H 0.003443 0.604712 -0.005561 0.000022 -0.000204 -0.000007 9 H 0.000581 -0.005561 0.630202 -0.000194 0.000010 0.000000 10 H -0.050967 0.000022 -0.000194 0.632796 -0.008243 0.000013 11 C 0.346161 -0.000204 0.000010 -0.008243 5.216057 0.366629 12 H -0.029041 -0.000007 0.000000 0.000013 0.366629 0.548055 13 H -0.026514 0.000003 0.000000 0.002226 0.363465 -0.027306 14 H -0.026382 0.000003 0.000000 0.002062 0.363390 -0.027384 15 C 0.005390 -0.000207 -0.011398 -0.008557 -0.000206 0.000002 16 H -0.000110 -0.000008 0.007360 0.000021 0.000002 0.000000 17 H -0.000066 0.000003 0.000129 0.002225 0.000001 0.000000 18 H -0.000076 0.000003 0.000136 0.002136 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000828 0.000647 0.000629 -0.000007 0.000031 0.000031 2 H 0.000118 0.000129 0.000010 0.000000 0.000000 0.000000 3 C -0.000195 -0.000195 0.007634 0.000121 -0.000189 -0.000188 4 C 0.000029 0.000029 -0.056476 -0.003001 0.000795 0.000702 5 C -0.000060 -0.000073 0.344201 -0.028452 -0.026079 -0.026014 6 C -0.002963 -0.002948 -0.066779 0.003565 -0.002799 -0.002801 7 C -0.026514 -0.026382 0.005390 -0.000110 -0.000066 -0.000076 8 H 0.000003 0.000003 -0.000207 -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 -0.011398 0.007360 0.000129 0.000136 10 H 0.002226 0.002062 -0.008557 0.000021 0.002225 0.002136 11 C 0.363465 0.363390 -0.000206 0.000002 0.000001 0.000001 12 H -0.027306 -0.027384 0.000002 0.000000 0.000000 0.000000 13 H 0.559469 -0.032460 0.000001 0.000000 0.000002 -0.000004 14 H -0.032460 0.559303 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.228633 0.361853 0.362145 0.362061 16 H 0.000000 0.000000 0.361853 0.571734 -0.028934 -0.029007 17 H 0.000002 -0.000004 0.362145 -0.028934 0.568720 -0.033845 18 H -0.000004 0.000001 0.362061 -0.029007 -0.033845 0.568854 Mulliken atomic charges: 1 1 C -0.186119 2 H 0.127525 3 C -0.123035 4 C -0.187384 5 C 0.182943 6 C -0.229048 7 C 0.180612 8 H 0.124773 9 H 0.108517 10 H 0.111618 11 C -0.530993 12 H 0.161549 13 H 0.163361 14 H 0.163878 15 C -0.528937 16 H 0.144864 17 H 0.157866 18 H 0.158010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058594 2 H 0.000000 3 C 0.001738 4 C -0.078868 5 C 0.182943 6 C -0.117430 7 C 0.180612 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.042205 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.068197 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.088691 2 H 0.015747 3 C 0.037866 4 C -0.090702 5 C 0.089031 6 C -0.095089 7 C 0.101958 8 H 0.005138 9 H 0.000867 10 H 0.007042 11 C 0.081809 12 H -0.010126 13 H -0.027353 14 H -0.027990 15 C 0.099627 16 H -0.024600 17 H -0.036989 18 H -0.037544 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.072944 2 H 0.000000 3 C 0.043004 4 C -0.089835 5 C 0.089031 6 C -0.088047 7 C 0.101958 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.016340 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000495 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5004 Y= -0.3747 Z= 0.0010 Tot= 0.6251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2439 YY= -44.8944 ZZ= -51.0738 XY= 0.0335 XZ= -0.0046 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4935 YY= 1.8430 ZZ= -4.3364 XY= 0.0335 XZ= -0.0046 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8713 YYY= 3.0816 ZZZ= 0.0212 XYY= -1.1102 XXY= 1.5437 XXZ= -0.0005 XZZ= -0.3654 YZZ= -3.6828 YYZ= -0.0129 XYZ= 0.0272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.6900 YYYY= -435.5477 ZZZZ= -66.0543 XXXY= 1.8092 XXXZ= 0.0232 YYYX= 0.0961 YYYZ= 0.1169 ZZZX= -0.1886 ZZZY= 0.0811 XXYY= -217.8439 XXZZ= -161.7040 YYZZ= -89.9160 XXYZ= -0.0100 YYXZ= 0.0319 ZZXY= 0.1927 N-N= 3.403437602319D+02 E-N=-1.399642262988D+03 KE= 3.077744617003D+02 Exact polarizability: 104.194 0.112 92.997 -0.010 -0.028 40.422 Approx polarizability: 153.306 0.181 150.695 -0.001 -0.047 59.074 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032113 0.000338535 0.000001858 2 1 0.000157236 -0.000081689 0.000000990 3 6 -0.000068187 0.000090048 0.000000389 4 6 0.000193301 -0.000307295 -0.000004072 5 6 -0.000473055 0.000217681 0.000008449 6 6 0.000475973 0.000067273 -0.000002805 7 6 -0.000368710 -0.000617612 0.000003604 8 1 -0.000092973 0.000000884 0.000000703 9 1 0.000219644 0.000179382 -0.000000313 10 1 -0.000121288 -0.000046274 0.000000694 11 6 -0.000574564 0.000075558 -0.000012332 12 1 0.000229906 -0.000217670 0.000004724 13 1 0.000137289 0.000191236 0.000077226 14 1 0.000137459 0.000196689 -0.000075340 15 6 0.000202269 -0.000243094 -0.000002857 16 1 0.000119167 0.000257050 0.000004302 17 1 -0.000072994 -0.000049931 0.000058131 18 1 -0.000068361 -0.000050770 -0.000063349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617612 RMS 0.000200966 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 340.3437602319 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -310.884677226 A.U. after 9 cycles Convg = 0.7875D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10540030D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19177 -10.18891 -10.18600 -10.18150 -10.17945 Alpha occ. eigenvalues -- -10.17666 -10.17656 -10.17377 -0.84873 -0.77360 Alpha occ. eigenvalues -- -0.75006 -0.68519 -0.67232 -0.58920 -0.56350 Alpha occ. eigenvalues -- -0.49582 -0.45979 -0.43925 -0.42078 -0.40622 Alpha occ. eigenvalues -- -0.40428 -0.39628 -0.39300 -0.36705 -0.33661 Alpha occ. eigenvalues -- -0.33117 -0.32824 -0.23554 -0.23062 Alpha virt. eigenvalues -- 0.00376 0.01251 0.09667 0.11943 0.12921 Alpha virt. eigenvalues -- 0.14189 0.15000 0.15795 0.17007 0.18012 Alpha virt. eigenvalues -- 0.18428 0.20363 0.21952 0.24713 0.25499 Alpha virt. eigenvalues -- 0.32251 0.32702 0.35032 0.37966 0.43381 Alpha virt. eigenvalues -- 0.50302 0.52059 0.54703 0.55524 0.55649 Alpha virt. eigenvalues -- 0.58203 0.58303 0.58492 0.59223 0.62615 Alpha virt. eigenvalues -- 0.62702 0.63903 0.67622 0.70509 0.71257 Alpha virt. eigenvalues -- 0.71599 0.74804 0.75646 0.77409 0.78733 Alpha virt. eigenvalues -- 0.83514 0.84739 0.86119 0.87685 0.88975 Alpha virt. eigenvalues -- 0.89879 0.91364 0.92316 0.94887 0.96478 Alpha virt. eigenvalues -- 0.97546 1.00547 1.04381 1.11598 1.13729 Alpha virt. eigenvalues -- 1.18311 1.19838 1.20604 1.26621 1.34183 Alpha virt. eigenvalues -- 1.37409 1.38205 1.41025 1.46194 1.47517 Alpha virt. eigenvalues -- 1.50192 1.51575 1.57151 1.79013 1.81331 Alpha virt. eigenvalues -- 1.84543 1.86271 1.89509 1.90177 1.90742 Alpha virt. eigenvalues -- 1.91481 1.92048 1.96271 2.07434 2.07889 Alpha virt. eigenvalues -- 2.11168 2.12263 2.16880 2.21808 2.22894 Alpha virt. eigenvalues -- 2.28938 2.29123 2.32193 2.33775 2.35288 Alpha virt. eigenvalues -- 2.37326 2.38432 2.45724 2.61085 2.62768 Alpha virt. eigenvalues -- 2.67034 2.77143 2.78040 2.80290 2.81176 Alpha virt. eigenvalues -- 2.92761 3.08756 3.41748 4.09932 4.12306 Alpha virt. eigenvalues -- 4.12832 4.23371 4.24548 4.37867 4.43063 Alpha virt. eigenvalues -- 4.72162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951466 0.350047 0.525095 -0.040708 -0.039702 -0.034359 2 H 0.350047 0.630204 -0.048112 0.004779 0.000582 0.006451 3 C 0.525095 -0.048112 4.895368 0.524912 -0.018786 -0.057455 4 C -0.040708 0.004779 0.524912 4.944440 0.562191 -0.035696 5 C -0.039702 0.000582 -0.018786 0.562191 4.617145 0.524111 6 C -0.034359 0.006451 -0.057455 -0.035696 0.524111 5.073941 7 C 0.562372 -0.042762 -0.018125 -0.039881 -0.008310 0.523884 8 H -0.040256 -0.005561 0.351995 -0.038130 0.003443 0.001257 9 H 0.004575 -0.000187 -0.046634 0.353045 -0.039678 0.006229 10 H 0.006074 -0.000194 0.000248 0.006186 -0.050971 0.356677 11 C -0.056482 -0.011397 0.007633 0.000629 0.005390 -0.066773 12 H -0.003001 0.007359 0.000121 -0.000007 -0.000110 0.003564 13 H 0.000834 0.000127 -0.000189 0.000031 -0.000065 -0.002802 14 H 0.000663 0.000139 -0.000189 0.000032 -0.000076 -0.002798 15 C 0.000712 0.000010 0.007366 -0.054301 0.346160 -0.064784 16 H -0.000011 0.000000 0.000176 -0.002871 -0.029042 0.003513 17 H 0.000029 0.000000 -0.000195 0.000786 -0.026496 -0.002957 18 H 0.000029 0.000000 -0.000194 0.000689 -0.026399 -0.002954 7 8 9 10 11 12 1 C 0.562372 -0.040256 0.004575 0.006074 -0.056482 -0.003001 2 H -0.042762 -0.005561 -0.000187 -0.000194 -0.011397 0.007359 3 C -0.018125 0.351995 -0.046634 0.000248 0.007633 0.000121 4 C -0.039881 -0.038130 0.353045 0.006186 0.000629 -0.000007 5 C -0.008310 0.003443 -0.039678 -0.050971 0.005390 -0.000110 6 C 0.523884 0.001257 0.006229 0.356677 -0.066773 0.003564 7 C 4.621293 0.003486 0.000634 -0.054151 0.344201 -0.028451 8 H 0.003486 0.604712 -0.005327 0.000022 -0.000207 -0.000008 9 H 0.000634 -0.005327 0.603222 -0.000188 0.000010 0.000000 10 H -0.054151 0.000022 -0.000188 0.632796 -0.008559 0.000021 11 C 0.344201 -0.000207 0.000010 -0.008559 5.228632 0.361854 12 H -0.028451 -0.000008 0.000000 0.000021 0.361854 0.571735 13 H -0.026085 0.000003 0.000000 0.002264 0.362163 -0.028901 14 H -0.026008 0.000003 0.000000 0.002098 0.362043 -0.029043 15 C 0.005204 -0.000204 -0.010267 -0.008242 -0.000206 0.000002 16 H -0.000108 -0.000007 0.006793 0.000013 0.000002 0.000000 17 H -0.000060 0.000003 0.000121 0.002188 0.000001 0.000000 18 H -0.000072 0.000003 0.000127 0.002100 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000834 0.000663 0.000712 -0.000011 0.000029 0.000029 2 H 0.000127 0.000139 0.000010 0.000000 0.000000 0.000000 3 C -0.000189 -0.000189 0.007366 0.000176 -0.000195 -0.000194 4 C 0.000031 0.000032 -0.054301 -0.002871 0.000786 0.000689 5 C -0.000065 -0.000076 0.346160 -0.029042 -0.026496 -0.026399 6 C -0.002802 -0.002798 -0.064784 0.003513 -0.002957 -0.002954 7 C -0.026085 -0.026008 0.005204 -0.000108 -0.000060 -0.000072 8 H 0.000003 0.000003 -0.000204 -0.000007 0.000003 0.000003 9 H 0.000000 0.000000 -0.010267 0.006793 0.000121 0.000127 10 H 0.002264 0.002098 -0.008242 0.000013 0.002188 0.002100 11 C 0.362163 0.362043 -0.000206 0.000002 0.000001 0.000001 12 H -0.028901 -0.029043 0.000002 0.000000 0.000000 0.000000 13 H 0.568657 -0.033843 0.000001 0.000000 0.000002 -0.000004 14 H -0.033843 0.568916 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.216059 0.366629 0.363457 0.363398 16 H 0.000000 0.000000 0.366629 0.548053 -0.027326 -0.027363 17 H 0.000002 -0.000004 0.363457 -0.027326 0.559441 -0.032462 18 H -0.000004 0.000001 0.363398 -0.027363 -0.032462 0.559333 Mulliken atomic charges: 1 1 C -0.187378 2 H 0.108516 3 C -0.123035 4 C -0.186126 5 C 0.180615 6 C -0.229048 7 C 0.182941 8 H 0.124773 9 H 0.127525 10 H 0.111618 11 C -0.528936 12 H 0.144866 13 H 0.157809 14 H 0.158065 15 C -0.530995 16 H 0.161548 17 H 0.163474 18 H 0.163767 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.078861 2 H 0.000000 3 C 0.001739 4 C -0.058601 5 C 0.180615 6 C -0.117430 7 C 0.182941 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.068196 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.042206 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.090698 2 H 0.000867 3 C 0.037867 4 C -0.088696 5 C 0.101964 6 C -0.095088 7 C 0.089024 8 H 0.005138 9 H 0.015746 10 H 0.007042 11 C 0.099629 12 H -0.024603 13 H -0.036754 14 H -0.037777 15 C 0.081808 16 H -0.010124 17 H -0.027505 18 H -0.027840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.089831 2 H 0.000000 3 C 0.043004 4 C -0.072949 5 C 0.101964 6 C -0.088047 7 C 0.089024 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000495 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.016340 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5004 Y= -0.3747 Z= 0.0010 Tot= 0.6251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2439 YY= -44.8944 ZZ= -51.0739 XY= -0.0336 XZ= -0.0044 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4935 YY= 1.8430 ZZ= -4.3365 XY= -0.0336 XZ= -0.0044 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8704 YYY= 3.0816 ZZZ= 0.0177 XYY= 1.1110 XXY= 1.5438 XXZ= 0.0017 XZZ= 0.3649 YZZ= -3.6828 YYZ= -0.0142 XYZ= 0.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.6900 YYYY= -435.5475 ZZZZ= -66.0544 XXXY= -1.8081 XXXZ= 0.0216 YYYX= -0.0951 YYYZ= 0.1193 ZZZX= -0.1848 ZZZY= 0.0891 XXYY= -217.8438 XXZZ= -161.7043 YYZZ= -89.9159 XXYZ= 0.0106 YYXZ= 0.0336 ZZXY= -0.1948 N-N= 3.403437602319D+02 E-N=-1.399642262300D+03 KE= 3.077744618071D+02 Exact polarizability: 104.194 -0.112 92.997 -0.009 -0.030 40.422 Approx polarizability: 153.306 -0.182 150.695 0.000 -0.049 59.074 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197744 -0.000315771 0.000003231 2 1 -0.000219096 0.000180545 -0.000000555 3 6 0.000077173 0.000090034 0.000002659 4 6 0.000027686 0.000346990 -0.000003307 5 6 0.000365283 -0.000625710 0.000001752 6 6 -0.000469031 0.000067286 -0.000001093 7 6 0.000469666 0.000225716 -0.000010828 8 1 0.000091748 0.000000885 -0.000000430 9 1 -0.000156690 -0.000082858 -0.000001268 10 1 0.000120587 -0.000046273 -0.000000119 11 6 -0.000202363 -0.000244169 0.000005591 12 1 -0.000119172 0.000256894 -0.000007941 13 1 0.000074972 -0.000049671 -0.000056072 14 1 0.000066727 -0.000050830 0.000065508 15 6 0.000574587 0.000076831 0.000006723 16 1 -0.000229952 -0.000217665 -0.000002575 17 1 -0.000137234 0.000192369 -0.000076923 18 1 -0.000137146 0.000195398 0.000075647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625710 RMS 0.000201685 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 340.3437602319 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -310.884935625 A.U. after 9 cycles Convg = 0.4907D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10616960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19049 -10.19048 -10.18397 -10.17964 -10.17961 Alpha occ. eigenvalues -- -10.17750 -10.17750 -10.17592 -0.84926 -0.77294 Alpha occ. eigenvalues -- -0.75072 -0.68317 -0.67288 -0.59013 -0.56352 Alpha occ. eigenvalues -- -0.49682 -0.45974 -0.44015 -0.41640 -0.40590 Alpha occ. eigenvalues -- -0.40380 -0.39703 -0.39060 -0.36685 -0.33708 Alpha occ. eigenvalues -- -0.33146 -0.32887 -0.23613 -0.23133 Alpha virt. eigenvalues -- 0.00317 0.01186 0.09607 0.12460 0.12697 Alpha virt. eigenvalues -- 0.14312 0.15234 0.15867 0.17065 0.18278 Alpha virt. eigenvalues -- 0.18438 0.19943 0.22103 0.25206 0.25228 Alpha virt. eigenvalues -- 0.32235 0.32577 0.34945 0.37975 0.43381 Alpha virt. eigenvalues -- 0.50406 0.52080 0.54730 0.55501 0.55703 Alpha virt. eigenvalues -- 0.58143 0.58190 0.58392 0.59210 0.62495 Alpha virt. eigenvalues -- 0.62686 0.63764 0.67509 0.70699 0.71110 Alpha virt. eigenvalues -- 0.71733 0.74874 0.75872 0.77402 0.78739 Alpha virt. eigenvalues -- 0.83305 0.84417 0.86310 0.88478 0.88842 Alpha virt. eigenvalues -- 0.89733 0.91844 0.91982 0.95216 0.96636 Alpha virt. eigenvalues -- 0.97304 1.00372 1.04352 1.11534 1.13671 Alpha virt. eigenvalues -- 1.18352 1.19719 1.20650 1.26537 1.34267 Alpha virt. eigenvalues -- 1.37475 1.38197 1.41085 1.46122 1.47360 Alpha virt. eigenvalues -- 1.50054 1.51519 1.57196 1.78992 1.81271 Alpha virt. eigenvalues -- 1.84598 1.86282 1.89906 1.89929 1.91170 Alpha virt. eigenvalues -- 1.91263 1.91966 1.96121 2.07384 2.07836 Alpha virt. eigenvalues -- 2.11251 2.12237 2.17006 2.21784 2.22803 Alpha virt. eigenvalues -- 2.28935 2.29244 2.32296 2.33740 2.35341 Alpha virt. eigenvalues -- 2.37422 2.38496 2.45770 2.60942 2.62699 Alpha virt. eigenvalues -- 2.66957 2.77034 2.77982 2.80274 2.81130 Alpha virt. eigenvalues -- 2.92727 3.08702 3.41668 4.09835 4.12277 Alpha virt. eigenvalues -- 4.12774 4.23676 4.24482 4.37776 4.43085 Alpha virt. eigenvalues -- 4.72112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951066 0.350349 0.524549 -0.040579 -0.039499 -0.035831 2 H 0.350349 0.625616 -0.049151 0.004739 0.000591 0.006451 3 C 0.524549 -0.049151 4.901279 0.524534 -0.018440 -0.057221 4 C -0.040579 0.004739 0.524534 4.951062 0.562543 -0.035831 5 C -0.039499 0.000591 -0.018440 0.562543 4.616779 0.524115 6 C -0.035831 0.006451 -0.057221 -0.035831 0.524115 5.071360 7 C 0.562521 -0.040802 -0.018438 -0.039498 -0.008770 0.524136 8 H -0.040510 -0.005648 0.349882 -0.040510 0.003576 0.001237 9 H 0.004739 -0.000190 -0.049152 0.350346 -0.040798 0.006451 10 H 0.005985 -0.000190 0.000298 0.005985 -0.051031 0.358200 11 C -0.055326 -0.010860 0.007449 0.000698 0.005180 -0.064875 12 H -0.003283 0.007166 0.000162 -0.000009 -0.000114 0.003626 13 H 0.000877 0.000117 -0.000190 0.000028 -0.000058 -0.003032 14 H 0.000705 0.000128 -0.000190 0.000029 -0.000070 -0.003027 15 C 0.000698 0.000010 0.007449 -0.055320 0.346593 -0.064881 16 H -0.000009 0.000000 0.000162 -0.003283 -0.029300 0.003627 17 H 0.000029 0.000000 -0.000190 0.000838 -0.025952 -0.003029 18 H 0.000029 0.000000 -0.000190 0.000745 -0.025873 -0.003031 7 8 9 10 11 12 1 C 0.562521 -0.040510 0.004739 0.005985 -0.055326 -0.003283 2 H -0.040802 -0.005648 -0.000190 -0.000190 -0.010860 0.007166 3 C -0.018438 0.349882 -0.049152 0.000298 0.007449 0.000162 4 C -0.039498 -0.040510 0.350346 0.005985 0.000698 -0.000009 5 C -0.008770 0.003576 -0.040798 -0.051031 0.005180 -0.000114 6 C 0.524136 0.001237 0.006451 0.358200 -0.064875 0.003626 7 C 4.616780 0.003576 0.000591 -0.051027 0.346593 -0.029299 8 H 0.003576 0.621695 -0.005648 0.000022 -0.000208 -0.000008 9 H 0.000591 -0.005648 0.625615 -0.000190 0.000010 0.000000 10 H -0.051027 0.000022 -0.000190 0.617451 -0.008047 0.000019 11 C 0.346593 -0.000208 0.000010 -0.008047 5.217951 0.363359 12 H -0.029299 -0.000008 0.000000 0.000019 0.363359 0.565684 13 H -0.025963 0.000003 0.000000 0.002156 0.364167 -0.028139 14 H -0.025863 0.000003 0.000000 0.001998 0.364017 -0.028260 15 C 0.005180 -0.000208 -0.010861 -0.008046 -0.000203 0.000002 16 H -0.000114 -0.000008 0.007168 0.000019 0.000002 0.000000 17 H -0.000058 0.000003 0.000119 0.002118 0.000001 0.000000 18 H -0.000069 0.000003 0.000125 0.002034 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000877 0.000705 0.000698 -0.000009 0.000029 0.000029 2 H 0.000117 0.000128 0.000010 0.000000 0.000000 0.000000 3 C -0.000190 -0.000190 0.007449 0.000162 -0.000190 -0.000190 4 C 0.000028 0.000029 -0.055320 -0.003283 0.000838 0.000745 5 C -0.000058 -0.000070 0.346593 -0.029300 -0.025952 -0.025873 6 C -0.003032 -0.003027 -0.064881 0.003627 -0.003029 -0.003031 7 C -0.025963 -0.025863 0.005180 -0.000114 -0.000058 -0.000069 8 H 0.000003 0.000003 -0.000208 -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 -0.010861 0.007168 0.000119 0.000125 10 H 0.002156 0.001998 -0.008046 0.000019 0.002118 0.002034 11 C 0.364167 0.364017 -0.000203 0.000002 0.000001 0.000001 12 H -0.028139 -0.028260 0.000002 0.000000 0.000000 0.000000 13 H 0.555379 -0.031826 0.000001 0.000000 0.000001 -0.000004 14 H -0.031826 0.555683 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.217952 0.363359 0.364142 0.364043 16 H 0.000000 0.000000 0.363359 0.565683 -0.028168 -0.028229 17 H 0.000001 -0.000004 0.364142 -0.028168 0.555459 -0.031828 18 H -0.000004 0.000001 0.364043 -0.028229 -0.031828 0.555603 Mulliken atomic charges: 1 1 C -0.186509 2 H 0.111673 3 C -0.122600 4 C -0.186516 5 C 0.180526 6 C -0.228446 7 C 0.180524 8 H 0.112750 9 H 0.111673 10 H 0.122244 11 C -0.529909 12 H 0.149094 13 H 0.166482 14 H 0.166673 15 C -0.529910 16 H 0.149091 17 H 0.166519 18 H 0.166639 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074836 2 H 0.000000 3 C -0.009850 4 C -0.074842 5 C 0.180526 6 C -0.106202 7 C 0.180524 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.047660 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.047660 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.092243 2 H 0.003677 3 C 0.037090 4 C -0.092248 5 C 0.101595 6 C -0.097155 7 C 0.101587 8 H -0.004802 9 H 0.003676 10 H 0.014541 11 C 0.084800 12 H -0.020120 13 H -0.025800 14 H -0.026739 15 C 0.084798 16 H -0.020118 17 H -0.026020 18 H -0.026519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.088566 2 H 0.000000 3 C 0.032287 4 C -0.088572 5 C 0.101595 6 C -0.082614 7 C 0.101587 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.012141 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.012141 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8211 Z= 0.0011 Tot= 0.8211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1664 YY= -45.0002 ZZ= -51.0228 XY= -0.0001 XZ= -0.0055 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5634 YY= 1.7296 ZZ= -4.2930 XY= -0.0001 XZ= -0.0055 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.3427 ZZZ= 0.0201 XYY= 0.0004 XXY= 0.0003 XXZ= 0.0022 XZZ= -0.0002 YZZ= -4.0447 YYZ= -0.0137 XYZ= 0.0243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.3005 YYYY= -437.8920 ZZZZ= -65.8757 XXXY= 0.0004 XXXZ= 0.0030 YYYX= 0.0005 YYYZ= 0.1226 ZZZX= -0.1911 ZZZY= 0.0850 XXYY= -216.5376 XXZZ= -161.2334 YYZZ= -89.7618 XXYZ= 0.0008 YYXZ= 0.0390 ZZXY= -0.0012 N-N= 3.403437602319D+02 E-N=-1.399646728323D+03 KE= 3.077744361809D+02 Exact polarizability: 104.295 0.000 93.019 -0.008 -0.030 40.316 Approx polarizability: 153.457 -0.001 150.662 0.001 -0.049 58.946 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078885 0.000170092 0.000002356 2 1 -0.000184635 0.000011652 -0.000000009 3 6 0.000004509 -0.000222364 0.000001751 4 6 -0.000083328 0.000178581 -0.000003643 5 6 0.000231017 -0.000342938 0.000002629 6 6 0.000003477 -0.000123586 -0.000001806 7 6 -0.000234433 -0.000334815 0.000000613 8 1 -0.000000608 0.000286793 -0.000000137 9 1 0.000185181 0.000010492 -0.000000703 10 1 -0.000000348 0.000189264 0.000000349 11 6 -0.000358729 -0.000194722 -0.000008228 12 1 0.000000459 0.000071489 -0.000003906 13 1 0.000174403 0.000109605 0.000208824 14 1 0.000178223 0.000101475 -0.000199792 15 6 0.000358717 -0.000193477 0.000004742 16 1 -0.000000455 0.000071600 0.000002036 17 1 -0.000175144 0.000107512 -0.000206942 18 1 -0.000177191 0.000103348 0.000201865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358729 RMS 0.000157672 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 340.3437602319 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -310.884378904 A.U. after 9 cycles Convg = 0.5110D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10970993D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 79.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19020 -10.19019 -10.18227 -10.18227 -10.17902 Alpha occ. eigenvalues -- -10.17720 -10.17652 -10.17646 -0.84814 -0.77395 Alpha occ. eigenvalues -- -0.74955 -0.68593 -0.67315 -0.58830 -0.56350 Alpha occ. eigenvalues -- -0.49480 -0.45957 -0.43838 -0.42051 -0.41108 Alpha occ. eigenvalues -- -0.40420 -0.39588 -0.39380 -0.36909 -0.33623 Alpha occ. eigenvalues -- -0.33103 -0.32779 -0.23485 -0.23005 Alpha virt. eigenvalues -- 0.00436 0.01317 0.09855 0.11994 0.12507 Alpha virt. eigenvalues -- 0.14138 0.15096 0.15443 0.16953 0.17628 Alpha virt. eigenvalues -- 0.18594 0.20685 0.21685 0.24933 0.25044 Alpha virt. eigenvalues -- 0.32280 0.32839 0.35101 0.37947 0.43391 Alpha virt. eigenvalues -- 0.50240 0.52121 0.54639 0.55542 0.55546 Alpha virt. eigenvalues -- 0.58359 0.58395 0.58478 0.59238 0.62545 Alpha virt. eigenvalues -- 0.62933 0.64018 0.67752 0.70509 0.71303 Alpha virt. eigenvalues -- 0.71427 0.74716 0.75496 0.77283 0.78714 Alpha virt. eigenvalues -- 0.83798 0.85003 0.85932 0.87810 0.88190 Alpha virt. eigenvalues -- 0.90144 0.91541 0.91870 0.94895 0.96204 Alpha virt. eigenvalues -- 0.97575 1.00701 1.04413 1.11661 1.13797 Alpha virt. eigenvalues -- 1.18288 1.19937 1.20546 1.26706 1.34130 Alpha virt. eigenvalues -- 1.37392 1.38185 1.40919 1.46268 1.47671 Alpha virt. eigenvalues -- 1.50335 1.51629 1.57098 1.79039 1.81393 Alpha virt. eigenvalues -- 1.84548 1.86199 1.89714 1.89825 1.90965 Alpha virt. eigenvalues -- 1.91092 1.92080 1.96425 2.07529 2.07900 Alpha virt. eigenvalues -- 2.11111 2.12287 2.16746 2.21833 2.22974 Alpha virt. eigenvalues -- 2.28855 2.29123 2.32178 2.33808 2.35152 Alpha virt. eigenvalues -- 2.37183 2.38381 2.45656 2.61226 2.62837 Alpha virt. eigenvalues -- 2.67110 2.77250 2.78097 2.80310 2.81222 Alpha virt. eigenvalues -- 2.92791 3.08808 3.41827 4.10044 4.12334 Alpha virt. eigenvalues -- 4.12883 4.23339 4.24345 4.37957 4.43034 Alpha virt. eigenvalues -- 4.72210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944807 0.352833 0.525539 -0.040833 -0.040075 -0.034220 2 H 0.352833 0.607609 -0.045624 0.004613 0.000625 0.006229 3 C 0.525539 -0.045624 4.889596 0.525525 -0.018488 -0.057720 4 C -0.040833 0.004613 0.525525 4.944802 0.561942 -0.034221 5 C -0.040075 0.000625 -0.018488 0.561942 4.621463 0.523922 6 C -0.034220 0.006229 -0.057720 -0.034221 0.523922 5.076532 7 C 0.561920 -0.041573 -0.018485 -0.040075 -0.007818 0.523942 8 H -0.037914 -0.005244 0.353822 -0.037913 0.003356 0.001275 9 H 0.004613 -0.000183 -0.045625 0.352831 -0.041569 0.006229 10 H 0.006280 -0.000192 0.000195 0.006280 -0.054138 0.354945 11 C -0.055414 -0.010779 0.007546 0.000645 0.005415 -0.066693 12 H -0.002586 0.006974 0.000137 -0.000009 -0.000104 0.003453 13 H 0.000783 0.000128 -0.000194 0.000031 -0.000068 -0.002732 14 H 0.000603 0.000140 -0.000193 0.000032 -0.000079 -0.002717 15 C 0.000645 0.000010 0.007547 -0.055408 0.344023 -0.066699 16 H -0.000009 0.000000 0.000137 -0.002585 -0.028238 0.003454 17 H 0.000032 0.000000 -0.000194 0.000741 -0.026626 -0.002726 18 H 0.000032 0.000000 -0.000193 0.000644 -0.026542 -0.002723 7 8 9 10 11 12 1 C 0.561920 -0.037914 0.004613 0.006280 -0.055414 -0.002586 2 H -0.041573 -0.005244 -0.000183 -0.000192 -0.010779 0.006974 3 C -0.018485 0.353822 -0.045625 0.000195 0.007546 0.000137 4 C -0.040075 -0.037913 0.352831 0.006280 0.000645 -0.000009 5 C -0.007818 0.003356 -0.041569 -0.054138 0.005415 -0.000104 6 C 0.523942 0.001275 0.006229 0.354945 -0.066693 0.003453 7 C 4.621463 0.003356 0.000625 -0.054134 0.344024 -0.028237 8 H 0.003356 0.588283 -0.005244 0.000022 -0.000202 -0.000008 9 H 0.000625 -0.005244 0.607607 -0.000192 0.000010 0.000000 10 H -0.054134 0.000022 -0.000192 0.648608 -0.008772 0.000015 11 C 0.344024 -0.000202 0.000010 -0.008772 5.226297 0.365307 12 H -0.028237 -0.000008 0.000000 0.000015 0.365307 0.553863 13 H -0.026638 0.000003 0.000000 0.002336 0.361419 -0.028053 14 H -0.026530 0.000003 0.000000 0.002164 0.361384 -0.028150 15 C 0.005414 -0.000202 -0.010780 -0.008771 -0.000210 0.000002 16 H -0.000104 -0.000008 0.006976 0.000015 0.000002 0.000000 17 H -0.000068 0.000003 0.000131 0.002296 0.000001 0.000000 18 H -0.000079 0.000003 0.000137 0.002203 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000783 0.000603 0.000645 -0.000009 0.000032 0.000032 2 H 0.000128 0.000140 0.000010 0.000000 0.000000 0.000000 3 C -0.000194 -0.000193 0.007547 0.000137 -0.000194 -0.000193 4 C 0.000031 0.000032 -0.055408 -0.002585 0.000741 0.000644 5 C -0.000068 -0.000079 0.344023 -0.028238 -0.026626 -0.026542 6 C -0.002732 -0.002717 -0.066699 0.003454 -0.002726 -0.002723 7 C -0.026638 -0.026530 0.005414 -0.000104 -0.000068 -0.000079 8 H 0.000003 0.000003 -0.000202 -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 -0.010780 0.006976 0.000131 0.000137 10 H 0.002336 0.002164 -0.008771 0.000015 0.002296 0.002203 11 C 0.361419 0.361384 -0.000210 0.000002 0.000001 0.000001 12 H -0.028053 -0.028150 0.000002 0.000000 0.000000 0.000000 13 H 0.572808 -0.034477 0.000001 0.000000 0.000002 -0.000004 14 H -0.034477 0.572584 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.226299 0.365307 0.361422 0.361381 16 H 0.000000 0.000000 0.365307 0.553860 -0.028076 -0.028125 17 H 0.000002 -0.000004 0.361422 -0.028076 0.572760 -0.034479 18 H -0.000004 0.000001 0.361381 -0.028125 -0.034479 0.572635 Mulliken atomic charges: 1 1 C -0.187035 2 H 0.124434 3 C -0.123328 4 C -0.187042 5 C 0.182997 6 C -0.229528 7 C 0.182995 8 H 0.136610 9 H 0.124435 10 H 0.100840 11 C -0.529980 12 H 0.157396 13 H 0.154656 14 H 0.155240 15 C -0.529981 16 H 0.157395 17 H 0.154788 18 H 0.155108 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062601 2 H 0.000000 3 C 0.013282 4 C -0.062607 5 C 0.182997 6 C -0.128688 7 C 0.182995 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.062688 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.062690 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.087158 2 H 0.012996 3 C 0.038730 4 C -0.087162 5 C 0.089330 6 C -0.092955 7 C 0.089324 8 H 0.014933 9 H 0.012995 10 H -0.000549 11 C 0.096686 12 H -0.014553 13 H -0.038328 14 H -0.039046 15 C 0.096685 16 H -0.014550 17 H -0.038494 18 H -0.038883 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074163 2 H 0.000000 3 C 0.053663 4 C -0.074167 5 C 0.089330 6 C -0.093504 7 C 0.089324 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.004758 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.004758 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0722 Z= 0.0009 Tot= 0.0722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3153 YY= -44.7943 ZZ= -51.1253 XY= 0.0000 XZ= -0.0035 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4296 YY= 1.9507 ZZ= -4.3803 XY= 0.0000 XZ= -0.0035 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 5.8153 ZZZ= 0.0187 XYY= 0.0004 XXY= 3.0927 XXZ= -0.0010 XZZ= -0.0003 YZZ= -3.3199 YYZ= -0.0134 XYZ= 0.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.9575 YYYY= -433.2865 ZZZZ= -66.2345 XXXY= 0.0007 XXXZ= 0.0421 YYYX= 0.0004 YYYZ= 0.1136 ZZZX= -0.1824 ZZZY= 0.0852 XXYY= -219.1493 XXZZ= -162.1742 YYZZ= -90.0747 XXYZ= -0.0003 YYXZ= 0.0264 ZZXY= -0.0010 N-N= 3.403437602319D+02 E-N=-1.399637626104D+03 KE= 3.077744435284D+02 Exact polarizability: 104.071 0.000 92.973 -0.010 -0.029 40.529 Approx polarizability: 153.117 -0.001 150.724 -0.001 -0.047 59.202 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314104 -0.000157491 0.000002682 2 1 0.000141408 0.000087983 0.000000450 3 6 0.000004476 0.000399074 0.000001305 4 6 0.000309677 -0.000149047 -0.000003697 5 6 -0.000351699 -0.000050038 0.000007496 6 6 0.000003464 0.000266445 -0.000002054 7 6 0.000348304 -0.000042026 -0.000007764 8 1 -0.000000617 -0.000243060 0.000000394 9 1 -0.000140861 0.000086810 -0.000000872 10 1 -0.000000353 -0.000311467 0.000000239 11 6 -0.000429673 0.000034008 0.000001945 12 1 0.000135811 -0.000034814 0.000000831 13 1 0.000042685 0.000021840 -0.000187825 14 1 0.000031443 0.000034866 0.000189407 15 6 0.000429602 0.000035106 -0.000001112 16 1 -0.000135865 -0.000034762 -0.000000387 17 1 -0.000040051 0.000024952 0.000188141 18 1 -0.000033650 0.000031620 -0.000189180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429673 RMS 0.000166366 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 340.3437602319 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -310.884562660 A.U. after 8 cycles Convg = 0.5100D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10850336D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 79.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19034 -10.19033 -10.18148 -10.17988 -10.17988 Alpha occ. eigenvalues -- -10.17807 -10.17803 -10.17655 -0.84867 -0.77341 Alpha occ. eigenvalues -- -0.75011 -0.68456 -0.67301 -0.58919 -0.56351 Alpha occ. eigenvalues -- -0.49577 -0.45963 -0.43922 -0.41843 -0.40850 Alpha occ. eigenvalues -- -0.40399 -0.39641 -0.39225 -0.36799 -0.33665 Alpha occ. eigenvalues -- -0.33128 -0.32837 -0.23550 -0.23068 Alpha virt. eigenvalues -- 0.00379 0.01252 0.09779 0.12243 0.12586 Alpha virt. eigenvalues -- 0.14236 0.15155 0.15665 0.16993 0.18042 Alpha virt. eigenvalues -- 0.18424 0.20289 0.21891 0.25074 0.25134 Alpha virt. eigenvalues -- 0.32261 0.32704 0.35018 0.37963 0.43386 Alpha virt. eigenvalues -- 0.50323 0.52103 0.54685 0.55526 0.55632 Alpha virt. eigenvalues -- 0.58244 0.58274 0.58463 0.59226 0.62542 Alpha virt. eigenvalues -- 0.62779 0.63889 0.67630 0.70607 0.71254 Alpha virt. eigenvalues -- 0.71526 0.74795 0.75684 0.77345 0.78725 Alpha virt. eigenvalues -- 0.83571 0.84712 0.86105 0.88138 0.88508 Alpha virt. eigenvalues -- 0.89971 0.91700 0.91899 0.95077 0.96416 Alpha virt. eigenvalues -- 0.97419 1.00537 1.04381 1.11602 1.13736 Alpha virt. eigenvalues -- 1.18318 1.19831 1.20593 1.26623 1.34198 Alpha virt. eigenvalues -- 1.37435 1.38192 1.41002 1.46194 1.47518 Alpha virt. eigenvalues -- 1.50195 1.51573 1.57146 1.79017 1.81334 Alpha virt. eigenvalues -- 1.84575 1.86241 1.89821 1.89866 1.91114 Alpha virt. eigenvalues -- 1.91138 1.92018 1.96271 2.07456 2.07869 Alpha virt. eigenvalues -- 2.11184 2.12263 2.16877 2.21809 2.22889 Alpha virt. eigenvalues -- 2.28948 2.29131 2.32238 2.33774 2.35246 Alpha virt. eigenvalues -- 2.37302 2.38438 2.45713 2.61085 2.62768 Alpha virt. eigenvalues -- 2.67034 2.77143 2.78040 2.80292 2.81177 Alpha virt. eigenvalues -- 2.92759 3.08755 3.41748 4.09947 4.12308 Alpha virt. eigenvalues -- 4.12824 4.23508 4.24413 4.37867 4.43059 Alpha virt. eigenvalues -- 4.72161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947802 0.351642 0.525071 -0.040709 -0.039789 -0.035014 2 H 0.351642 0.616527 -0.047365 0.004676 0.000609 0.006338 3 C 0.525071 -0.047365 4.895275 0.525050 -0.018463 -0.057466 4 C -0.040709 0.004676 0.525050 4.947826 0.562311 -0.035028 5 C -0.039789 0.000609 -0.018463 0.562311 4.618979 0.524062 6 C -0.035014 0.006338 -0.057466 -0.035028 0.524062 5.073805 7 C 0.562278 -0.041207 -0.018466 -0.039786 -0.008309 0.524059 8 H -0.039192 -0.005442 0.351998 -0.039194 0.003464 0.001257 9 H 0.004676 -0.000187 -0.047369 0.351633 -0.041195 0.006339 10 H 0.006130 -0.000191 0.000247 0.006131 -0.052560 0.356682 11 C -0.055367 -0.010814 0.007497 0.000672 0.005296 -0.065754 12 H -0.002922 0.007067 0.000149 -0.000009 -0.000109 0.003535 13 H 0.000769 0.000123 -0.000189 0.000029 -0.000066 -0.002719 14 H 0.000714 0.000134 -0.000195 0.000031 -0.000071 -0.003036 15 C 0.000672 0.000010 0.007497 -0.055383 0.345379 -0.065779 16 H -0.000009 0.000000 0.000149 -0.002939 -0.028768 0.003541 17 H 0.000031 0.000000 -0.000195 0.000853 -0.026752 -0.003049 18 H 0.000029 0.000000 -0.000188 0.000637 -0.025733 -0.002721 7 8 9 10 11 12 1 C 0.562278 -0.039192 0.004676 0.006130 -0.055367 -0.002922 2 H -0.041207 -0.005442 -0.000187 -0.000191 -0.010814 0.007067 3 C -0.018466 0.351998 -0.047369 0.000247 0.007497 0.000149 4 C -0.039786 -0.039194 0.351633 0.006131 0.000672 -0.000009 5 C -0.008309 0.003464 -0.041195 -0.052560 0.005296 -0.000109 6 C 0.524059 0.001257 0.006339 0.356682 -0.065754 0.003535 7 C 4.619057 0.003464 0.000608 -0.052566 0.345295 -0.028767 8 H 0.003464 0.604703 -0.005442 0.000022 -0.000205 -0.000008 9 H 0.000608 -0.005442 0.616538 -0.000191 0.000010 0.000000 10 H -0.052566 0.000022 -0.000191 0.632800 -0.008397 0.000017 11 C 0.345295 -0.000205 0.000010 -0.008397 5.222118 0.364409 12 H -0.028767 -0.000008 0.000000 0.000017 0.364409 0.559517 13 H -0.025844 0.000003 0.000000 0.002218 0.364501 -0.027294 14 H -0.026679 0.000003 0.000000 0.002104 0.360926 -0.029001 15 C 0.005296 -0.000205 -0.010822 -0.008402 -0.000206 0.000002 16 H -0.000109 -0.000008 0.007070 0.000017 0.000002 0.000000 17 H -0.000060 0.000003 0.000125 0.002231 0.000001 0.000000 18 H -0.000077 0.000003 0.000131 0.002092 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000769 0.000714 0.000672 -0.000009 0.000031 0.000029 2 H 0.000123 0.000134 0.000010 0.000000 0.000000 0.000000 3 C -0.000189 -0.000195 0.007497 0.000149 -0.000195 -0.000188 4 C 0.000029 0.000031 -0.055383 -0.002939 0.000853 0.000637 5 C -0.000066 -0.000071 0.345379 -0.028768 -0.026752 -0.025733 6 C -0.002719 -0.003036 -0.065779 0.003541 -0.003049 -0.002721 7 C -0.025844 -0.026679 0.005296 -0.000109 -0.000060 -0.000077 8 H 0.000003 0.000003 -0.000205 -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 -0.010822 0.007070 0.000125 0.000131 10 H 0.002218 0.002104 -0.008402 0.000017 0.002231 0.002092 11 C 0.364501 0.360926 -0.000206 0.000002 0.000001 0.000001 12 H -0.027294 -0.029001 0.000002 0.000000 0.000000 0.000000 13 H 0.553567 -0.033150 0.000001 0.000000 0.000002 -0.000004 14 H -0.033150 0.574917 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.222027 0.364344 0.361029 0.364433 16 H 0.000000 0.000000 0.364344 0.559878 -0.028933 -0.027389 17 H 0.000002 -0.000004 0.361029 -0.028933 0.574733 -0.033127 18 H -0.000004 0.000001 0.364433 -0.027389 -0.033127 0.553443 Mulliken atomic charges: 1 1 C -0.186812 2 H 0.118083 3 C -0.123038 4 C -0.186800 5 C 0.181714 6 C -0.229053 7 C 0.181813 8 H 0.124776 9 H 0.118076 10 H 0.111614 11 C -0.529984 12 H 0.153414 13 H 0.168053 14 H 0.153303 15 C -0.529895 16 H 0.153155 17 H 0.153113 18 H 0.168469 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068730 2 H 0.000000 3 C 0.001738 4 C -0.068725 5 C 0.181714 6 C -0.117439 7 C 0.181813 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.055214 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.055159 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089714 2 H 0.008352 3 C 0.037848 4 C -0.089713 5 C 0.095454 6 C -0.095072 7 C 0.095449 8 H 0.005137 9 H 0.008344 10 H 0.007038 11 C 0.090800 12 H -0.017222 13 H -0.025998 14 H -0.039137 15 C 0.090721 16 H -0.017397 17 H -0.038379 18 H -0.026514 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081361 2 H 0.000000 3 C 0.042985 4 C -0.081369 5 C 0.095454 6 C -0.088033 7 C 0.095449 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.008443 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.008432 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3740 Z= -0.1932 Tot= 0.4209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2407 YY= -44.8940 ZZ= -51.0748 XY= -0.0010 XZ= -0.0045 YZ= 0.1103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4958 YY= 1.8425 ZZ= -4.3383 XY= -0.0010 XZ= -0.0045 YZ= 0.1103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0034 YYY= 3.0840 ZZZ= -0.3144 XYY= -0.0013 XXY= 1.5503 XXZ= -0.9089 XZZ= 0.0047 YZZ= -3.6806 YYZ= -0.4984 XYZ= 0.0260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.6186 YYYY= -435.5412 ZZZZ= -66.0590 XXXY= -0.0166 XXXZ= 0.0231 YYYX= 0.0092 YYYZ= 0.5628 ZZZX= -0.1866 ZZZY= 0.3924 XXYY= -217.8399 XXZZ= -161.7111 YYZZ= -89.9184 XXYZ= 1.1016 YYXZ= 0.0327 ZZXY= -0.0087 N-N= 3.403437602319D+02 E-N=-1.399642338406D+03 KE= 3.077744187010D+02 Exact polarizability: 104.177 0.001 92.990 -0.009 -0.136 40.423 Approx polarizability: 153.277 0.001 150.682 0.000 -0.169 59.075 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115867 0.000004113 0.000264427 2 1 -0.000017747 0.000044706 -0.000197037 3 6 0.000004056 0.000088730 0.000170318 4 6 0.000110818 0.000012292 0.000258226 5 6 -0.000067079 -0.000193400 0.000029264 6 6 0.000003201 0.000071335 0.000259684 7 6 0.000065941 -0.000183668 0.000020754 8 1 -0.000000477 0.000000668 -0.000201455 9 1 0.000019089 0.000043563 -0.000198049 10 1 -0.000000080 -0.000045613 -0.000168996 11 6 -0.000398250 -0.000079830 -0.000217334 12 1 0.000072207 0.000009453 -0.000130954 13 1 0.000092877 0.000251563 0.000112261 14 1 0.000116469 -0.000103898 0.000117948 15 6 0.000398532 -0.000078746 -0.000211694 16 1 -0.000066200 0.000016773 -0.000128556 17 1 -0.000123549 -0.000108443 0.000105046 18 1 -0.000093940 0.000250401 0.000116148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398532 RMS 0.000150221 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3437602319 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 340.3437602319 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -310.884564144 A.U. after 8 cycles Convg = 0.5252D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10849801D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 79.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19034 -10.19033 -10.18148 -10.17988 -10.17988 Alpha occ. eigenvalues -- -10.17807 -10.17803 -10.17655 -0.84867 -0.77341 Alpha occ. eigenvalues -- -0.75011 -0.68455 -0.67301 -0.58919 -0.56351 Alpha occ. eigenvalues -- -0.49577 -0.45963 -0.43922 -0.41842 -0.40848 Alpha occ. eigenvalues -- -0.40399 -0.39641 -0.39226 -0.36799 -0.33665 Alpha occ. eigenvalues -- -0.33128 -0.32837 -0.23550 -0.23068 Alpha virt. eigenvalues -- 0.00379 0.01252 0.09778 0.12243 0.12586 Alpha virt. eigenvalues -- 0.14239 0.15154 0.15664 0.16992 0.18043 Alpha virt. eigenvalues -- 0.18425 0.20289 0.21892 0.25074 0.25135 Alpha virt. eigenvalues -- 0.32261 0.32703 0.35018 0.37962 0.43387 Alpha virt. eigenvalues -- 0.50324 0.52102 0.54684 0.55527 0.55633 Alpha virt. eigenvalues -- 0.58242 0.58272 0.58466 0.59227 0.62557 Alpha virt. eigenvalues -- 0.62762 0.63889 0.67627 0.70608 0.71223 Alpha virt. eigenvalues -- 0.71559 0.74794 0.75687 0.77345 0.78726 Alpha virt. eigenvalues -- 0.83571 0.84711 0.86106 0.88140 0.88509 Alpha virt. eigenvalues -- 0.89969 0.91699 0.91900 0.95078 0.96416 Alpha virt. eigenvalues -- 0.97418 1.00537 1.04381 1.11602 1.13737 Alpha virt. eigenvalues -- 1.18318 1.19832 1.20593 1.26623 1.34198 Alpha virt. eigenvalues -- 1.37435 1.38192 1.41002 1.46194 1.47517 Alpha virt. eigenvalues -- 1.50195 1.51573 1.57146 1.79017 1.81334 Alpha virt. eigenvalues -- 1.84575 1.86241 1.89821 1.89867 1.91115 Alpha virt. eigenvalues -- 1.91138 1.92018 1.96270 2.07456 2.07869 Alpha virt. eigenvalues -- 2.11184 2.12263 2.16877 2.21809 2.22888 Alpha virt. eigenvalues -- 2.28948 2.29131 2.32239 2.33774 2.35247 Alpha virt. eigenvalues -- 2.37302 2.38438 2.45713 2.61085 2.62768 Alpha virt. eigenvalues -- 2.67034 2.77143 2.78040 2.80292 2.81177 Alpha virt. eigenvalues -- 2.92759 3.08755 3.41748 4.09946 4.12308 Alpha virt. eigenvalues -- 4.12824 4.23508 4.24413 4.37867 4.43059 Alpha virt. eigenvalues -- 4.72161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947841 0.351634 0.525061 -0.040707 -0.039786 -0.035033 2 H 0.351634 0.616549 -0.047371 0.004676 0.000608 0.006339 3 C 0.525061 -0.047371 4.895284 0.525053 -0.018467 -0.057464 4 C -0.040707 0.004676 0.525053 4.947807 0.562302 -0.035019 5 C -0.039786 0.000608 -0.018467 0.562302 4.619036 0.524039 6 C -0.035033 0.006339 -0.057464 -0.035019 0.524039 5.073816 7 C 0.562291 -0.041196 -0.018458 -0.039788 -0.008307 0.524083 8 H -0.039196 -0.005442 0.351996 -0.039193 0.003464 0.001257 9 H 0.004676 -0.000187 -0.047369 0.351637 -0.041201 0.006338 10 H 0.006131 -0.000191 0.000247 0.006130 -0.052567 0.356680 11 C -0.055394 -0.010822 0.007497 0.000672 0.005296 -0.065779 12 H -0.002945 0.007069 0.000149 -0.000009 -0.000109 0.003542 13 H 0.000895 0.000122 -0.000195 0.000031 -0.000059 -0.003055 14 H 0.000598 0.000134 -0.000189 0.000030 -0.000078 -0.002718 15 C 0.000672 0.000010 0.007498 -0.055366 0.345320 -0.065765 16 H -0.000009 0.000000 0.000149 -0.002926 -0.028769 0.003537 17 H 0.000029 0.000000 -0.000189 0.000729 -0.025827 -0.002717 18 H 0.000031 0.000000 -0.000195 0.000756 -0.026684 -0.003043 7 8 9 10 11 12 1 C 0.562291 -0.039196 0.004676 0.006131 -0.055394 -0.002945 2 H -0.041196 -0.005442 -0.000187 -0.000191 -0.010822 0.007069 3 C -0.018458 0.351996 -0.047369 0.000247 0.007497 0.000149 4 C -0.039788 -0.039193 0.351637 0.006130 0.000672 -0.000009 5 C -0.008307 0.003464 -0.041201 -0.052567 0.005296 -0.000109 6 C 0.524083 0.001257 0.006338 0.356680 -0.065779 0.003542 7 C 4.618960 0.003464 0.000609 -0.052552 0.345406 -0.028767 8 H 0.003464 0.604721 -0.005442 0.000022 -0.000205 -0.000008 9 H 0.000609 -0.005442 0.616535 -0.000191 0.000010 0.000000 10 H -0.052552 0.000022 -0.000191 0.632789 -0.008404 0.000017 11 C 0.345406 -0.000205 0.000010 -0.008404 5.221994 0.364326 12 H -0.028767 -0.000008 0.000000 0.000017 0.364326 0.559985 13 H -0.026758 0.000003 0.000000 0.002270 0.361048 -0.028911 14 H -0.025716 0.000003 0.000000 0.002055 0.364425 -0.027422 15 C 0.005295 -0.000205 -0.010817 -0.008397 -0.000206 0.000002 16 H -0.000109 -0.000008 0.007069 0.000017 0.000002 0.000000 17 H -0.000067 0.000003 0.000125 0.002180 0.000001 0.000000 18 H -0.000071 0.000003 0.000131 0.002142 0.000001 0.000000 13 14 15 16 17 18 1 C 0.000895 0.000598 0.000672 -0.000009 0.000029 0.000031 2 H 0.000122 0.000134 0.000010 0.000000 0.000000 0.000000 3 C -0.000195 -0.000189 0.007498 0.000149 -0.000189 -0.000195 4 C 0.000031 0.000030 -0.055366 -0.002926 0.000729 0.000756 5 C -0.000059 -0.000078 0.345320 -0.028769 -0.025827 -0.026684 6 C -0.003055 -0.002718 -0.065765 0.003537 -0.002717 -0.003043 7 C -0.026758 -0.025716 0.005295 -0.000109 -0.000067 -0.000071 8 H 0.000003 0.000003 -0.000205 -0.000008 0.000003 0.000003 9 H 0.000000 0.000000 -0.010817 0.007069 0.000125 0.000131 10 H 0.002270 0.002055 -0.008397 0.000017 0.002180 0.002142 11 C 0.361048 0.364425 -0.000206 0.000002 0.000001 0.000001 12 H -0.028911 -0.027422 0.000002 0.000000 0.000000 0.000000 13 H 0.574663 -0.033117 0.000001 0.000000 0.000002 -0.000004 14 H -0.033117 0.553409 0.000001 0.000000 -0.000004 0.000001 15 C 0.000001 0.000001 5.222089 0.364390 0.364494 0.360945 16 H 0.000000 0.000000 0.364390 0.559621 -0.027324 -0.028977 17 H 0.000002 -0.000004 0.364494 -0.027324 0.553533 -0.033144 18 H -0.000004 0.000001 0.360945 -0.028977 -0.033144 0.574850 Mulliken atomic charges: 1 1 C -0.186786 2 H 0.118069 3 C -0.123036 4 C -0.186812 5 C 0.181786 6 C -0.229040 7 C 0.181682 8 H 0.124763 9 H 0.118077 10 H 0.111622 11 C -0.529867 12 H 0.153080 13 H 0.153066 14 H 0.168587 15 C -0.529959 16 H 0.153337 17 H 0.168175 18 H 0.153257 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068717 2 H 0.000000 3 C 0.001727 4 C -0.068736 5 C 0.181786 6 C -0.117419 7 C 0.181682 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.055134 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.055191 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089716 2 H 0.008340 3 C 0.037855 4 C -0.089726 5 C 0.095469 6 C -0.095079 7 C 0.095461 8 H 0.005127 9 H 0.008347 10 H 0.007044 11 C 0.090694 12 H -0.017451 13 H -0.038144 14 H -0.026666 15 C 0.090771 16 H -0.017271 17 H -0.026150 18 H -0.038905 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081376 2 H 0.000000 3 C 0.042982 4 C -0.081378 5 C 0.095469 6 C -0.088035 7 C 0.095461 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.008433 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.008444 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1029.7784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3743 Z= 0.1952 Tot= 0.4221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2407 YY= -44.8950 ZZ= -51.0736 XY= 0.0009 XZ= -0.0045 YZ= -0.1175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4957 YY= 1.8414 ZZ= -4.3372 XY= 0.0009 XZ= -0.0045 YZ= -0.1175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= 3.0853 ZZZ= 0.3532 XYY= 0.0021 XXY= 1.5473 XXZ= 0.9101 XZZ= -0.0052 YZZ= -3.6829 YYZ= 0.4713 XYZ= 0.0259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.6296 YYYY= -435.5544 ZZZZ= -66.0533 XXXY= 0.0177 XXXZ= 0.0226 YYYX= -0.0082 YYYZ= -0.3265 ZZZX= -0.1867 ZZZY= -0.2221 XXYY= -217.8413 XXZZ= -161.6995 YYZZ= -89.9165 XXYZ= -1.1010 YYXZ= 0.0329 ZZXY= 0.0065 N-N= 3.403437602319D+02 E-N=-1.399642375926D+03 KE= 3.077744156084D+02 Exact polarizability: 104.178 -0.001 92.992 -0.009 0.077 40.421 Approx polarizability: 153.278 -0.002 150.684 0.000 0.073 59.073 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115249 0.000003878 -0.000259380 2 1 -0.000018795 0.000044835 0.000197481 3 6 0.000004911 0.000087880 -0.000167293 4 6 0.000111434 0.000012657 -0.000265593 5 6 -0.000068679 -0.000192167 -0.000019232 6 6 0.000003721 0.000070803 -0.000263561 7 6 0.000063010 -0.000185740 -0.000027737 8 1 -0.000000745 0.000001121 0.000201725 9 1 0.000018555 0.000043647 0.000196476 10 1 -0.000000619 -0.000045389 0.000169584 11 6 -0.000398611 -0.000079847 0.000210139 12 1 0.000064464 0.000018871 0.000127752 13 1 0.000125744 -0.000109627 -0.000101091 14 1 0.000094647 0.000250114 -0.000117555 15 6 0.000398270 -0.000078583 0.000215791 16 1 -0.000070521 0.000011715 0.000130281 17 1 -0.000093159 0.000251240 -0.000113779 18 1 -0.000118379 -0.000105406 -0.000114007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398611 RMS 0.000150238 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.5093543389D-04 Isotropic polarizability= 79.20 Bohr**3. 1 2 3 1 0.104182D+03 2 -0.300455D-03 0.929911D+02 3 -0.940238D-02 -0.293578D-01 0.404218D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 7.4332358061D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 3.6039791900D-03 Max difference in off-diagonal hyperpolarizabilities= 4.4020533321D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.104188D-02 K= 2 block: 1 2 1 0.593702D+02 2 0.450318D-02 0.123467D+02 K= 3 block: 1 2 3 1 -0.180688D+00 2 0.491449D+00 -0.344420D+00 3 -0.933165D-02 -0.562290D+02 0.541481D+00 Full mass-weighted force constant matrix: Low frequencies --- -44.3459 -43.3220 -9.8732 0.0006 0.0006 0.0007 Low frequencies --- 9.8858 10.1302 193.9934 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8765016 0.7802278 8.4279346 Diagonal vibrational hyperpolarizability: -0.1076367 -5.9890616 0.0880075 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -44.3003 -43.2302 193.9899 Red. masses -- 1.0490 1.0224 2.8521 Frc consts -- 0.0012 0.0011 0.0632 IR Inten -- 0.2849 0.0011 2.8963 Raman Activ -- 0.1235 0.3019 1.7926 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.14 3 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.12 6 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.28 7 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.12 8 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.13 9 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.14 10 1 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.36 11 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.17 12 1 0.00 -0.01 -0.41 0.00 0.01 0.35 0.00 0.00 -0.36 13 1 0.18 -0.32 0.23 -0.15 0.30 -0.23 0.21 0.03 -0.22 14 1 -0.18 0.33 0.21 0.16 -0.30 -0.22 -0.22 -0.03 -0.22 15 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.17 16 1 0.00 0.00 -0.38 0.00 0.00 -0.39 0.00 0.00 -0.36 17 1 0.16 0.29 0.20 0.17 0.33 0.25 0.21 -0.03 -0.22 18 1 -0.16 -0.30 0.19 -0.17 -0.33 0.24 -0.22 0.03 -0.22 4 5 6 A A A Frequencies -- 230.4104 274.0700 402.6327 Red. masses -- 2.9781 2.5287 2.4963 Frc consts -- 0.0932 0.1119 0.2384 IR Inten -- 0.0000 0.4814 0.0406 Raman Activ -- 4.2771 1.3517 0.1515 Depolar (P) -- 0.7500 0.6283 0.7500 Depolar (U) -- 0.8571 0.7717 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 -0.02 0.07 0.00 0.00 -0.13 0.00 2 1 0.00 0.00 0.45 -0.02 0.08 0.00 -0.05 -0.22 0.00 3 6 0.00 0.00 0.00 0.00 0.06 0.00 -0.09 0.00 0.00 4 6 0.00 0.00 -0.25 0.02 0.07 0.00 0.00 0.13 0.00 5 6 0.00 0.00 -0.09 0.00 0.07 0.00 0.07 0.12 0.00 6 6 0.00 0.00 0.00 0.00 0.11 0.00 0.13 0.00 0.00 7 6 0.00 0.00 0.09 0.00 0.07 0.00 0.07 -0.12 0.00 8 1 0.00 0.00 0.00 0.00 0.06 0.00 -0.23 0.00 0.00 9 1 0.00 0.00 -0.45 0.02 0.08 0.00 -0.05 0.22 0.00 10 1 0.00 0.00 0.00 0.00 0.11 0.00 0.29 0.00 0.00 11 6 0.00 0.00 -0.13 0.15 -0.17 0.00 -0.06 0.11 0.00 12 1 0.00 0.00 -0.30 -0.01 -0.38 0.00 0.13 0.36 0.00 13 1 0.18 0.02 -0.15 0.32 -0.19 0.00 -0.26 0.14 0.00 14 1 -0.19 -0.02 -0.16 0.31 -0.20 0.00 -0.25 0.14 0.00 15 6 0.00 0.00 0.13 -0.15 -0.17 0.00 -0.06 -0.11 0.00 16 1 0.00 0.00 0.30 0.01 -0.38 0.00 0.13 -0.36 0.00 17 1 -0.19 0.02 0.16 -0.31 -0.19 0.00 -0.26 -0.14 0.00 18 1 0.19 -0.02 0.16 -0.31 -0.20 0.00 -0.25 -0.14 0.00 7 8 9 A A A Frequencies -- 442.0003 523.1639 530.9830 Red. masses -- 2.8258 5.1067 3.1788 Frc consts -- 0.3253 0.8235 0.5281 IR Inten -- 3.2102 0.9769 0.0001 Raman Activ -- 0.2175 3.9147 0.2165 Depolar (P) -- 0.7500 0.7500 0.7354 Depolar (U) -- 0.8571 0.8571 0.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.23 -0.10 0.00 0.00 0.00 0.11 2 1 0.00 0.00 -0.15 0.31 0.04 0.00 0.00 0.00 0.39 3 6 0.00 0.00 0.25 0.22 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.13 0.23 0.10 0.00 0.00 0.00 -0.11 5 6 0.00 0.00 -0.14 -0.10 0.13 0.00 0.00 0.00 0.29 6 6 0.00 0.00 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.14 -0.10 -0.13 0.00 0.00 0.00 -0.29 8 1 0.00 0.00 0.61 0.05 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.15 0.31 -0.04 0.01 0.00 0.00 -0.39 10 1 0.00 0.00 0.55 0.18 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.20 -0.17 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.08 -0.20 -0.16 0.00 0.00 0.00 0.18 13 1 -0.12 -0.07 0.07 -0.19 -0.16 0.00 -0.26 -0.14 0.13 14 1 0.13 0.07 0.07 -0.20 -0.17 0.00 0.27 0.14 0.13 15 6 0.00 0.00 0.01 -0.20 0.17 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.08 -0.20 0.16 0.00 0.00 0.00 -0.18 17 1 -0.12 0.07 0.07 -0.20 0.17 0.00 0.26 -0.13 -0.13 18 1 0.13 -0.07 0.07 -0.19 0.16 0.00 -0.28 0.14 -0.13 10 11 12 A A A Frequencies -- 543.5692 709.3350 739.9984 Red. masses -- 4.7894 2.6186 5.5604 Frc consts -- 0.8338 0.7763 1.7940 IR Inten -- 0.0530 5.5976 0.0067 Raman Activ -- 8.9536 0.2156 13.5836 Depolar (P) -- 0.2982 0.7499 0.1311 Depolar (U) -- 0.4595 0.8571 0.2319 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.14 0.15 0.09 0.00 2 1 0.03 -0.21 -0.01 0.00 0.00 0.50 0.04 -0.08 0.00 3 6 0.00 0.11 0.00 0.00 0.00 -0.18 0.00 0.46 0.00 4 6 -0.12 -0.04 0.00 0.00 0.00 0.14 -0.15 0.09 0.00 5 6 -0.20 -0.03 -0.01 0.00 0.00 -0.16 -0.02 -0.05 0.00 6 6 0.00 -0.23 0.00 0.00 0.00 0.13 0.00 -0.22 0.00 7 6 0.20 -0.03 0.01 0.00 0.00 -0.16 0.02 -0.05 0.00 8 1 0.00 0.10 0.00 0.00 0.00 -0.04 0.00 0.46 0.00 9 1 -0.03 -0.21 0.01 0.00 0.00 0.50 -0.04 -0.08 0.00 10 1 0.00 -0.23 0.00 0.00 0.00 0.50 0.00 -0.23 0.00 11 6 0.26 0.13 0.00 0.00 0.00 -0.03 -0.17 -0.13 0.00 12 1 0.30 0.17 -0.01 0.00 0.00 0.03 -0.20 -0.16 0.00 13 1 0.23 0.13 0.00 -0.12 -0.08 0.05 -0.16 -0.13 0.00 14 1 0.21 0.12 -0.01 0.12 0.08 0.05 -0.16 -0.13 0.00 15 6 -0.26 0.13 0.00 0.00 0.00 -0.03 0.17 -0.13 0.00 16 1 -0.30 0.17 0.01 0.00 0.00 0.03 0.20 -0.16 0.00 17 1 -0.23 0.13 0.00 -0.12 0.08 0.05 0.16 -0.13 0.00 18 1 -0.21 0.12 0.01 0.12 -0.08 0.05 0.16 -0.13 0.00 13 14 15 A A A Frequencies -- 787.0064 902.5878 903.0065 Red. masses -- 1.2793 1.3059 1.2911 Frc consts -- 0.4669 0.6268 0.6203 IR Inten -- 27.6378 0.0001 1.5711 Raman Activ -- 1.2968 2.9460 4.6441 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.02 2 1 0.00 0.00 -0.48 0.00 0.00 0.68 0.00 0.00 -0.09 3 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.02 5 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.15 7 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.02 8 1 0.00 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 -0.17 9 1 0.00 0.00 -0.48 0.00 0.00 -0.68 0.00 0.00 -0.09 10 1 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.93 11 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 12 1 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.06 13 1 -0.11 -0.07 0.04 0.08 0.06 -0.03 0.10 0.06 -0.04 14 1 0.11 0.07 0.04 -0.08 -0.06 -0.03 -0.10 -0.06 -0.04 15 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 16 1 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.06 17 1 -0.11 0.07 0.04 -0.08 0.06 0.03 0.10 -0.06 -0.04 18 1 0.11 -0.07 0.04 0.08 -0.06 0.03 -0.10 0.06 -0.04 16 17 18 A A A Frequencies -- 920.5255 972.3654 1005.5571 Red. masses -- 2.8842 1.2788 1.8501 Frc consts -- 1.4400 0.7124 1.1022 IR Inten -- 2.8838 0.1079 0.9981 Raman Activ -- 0.0754 0.2212 3.1175 Depolar (P) -- 0.7500 0.7500 0.1763 Depolar (U) -- 0.8571 0.8571 0.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.17 0.00 0.00 0.00 0.07 0.06 -0.05 0.00 2 1 -0.08 0.17 0.00 0.00 0.00 -0.46 0.02 -0.11 0.00 3 6 0.03 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 0.00 4 6 -0.08 -0.17 0.00 0.00 0.00 0.07 -0.06 -0.05 0.00 5 6 0.10 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 6 6 0.18 0.00 0.00 0.00 0.00 -0.02 0.00 0.20 0.00 7 6 0.10 0.01 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 8 1 0.49 0.00 0.00 0.00 0.00 0.74 0.00 0.07 0.00 9 1 -0.08 -0.17 0.00 0.00 0.00 -0.46 -0.02 -0.11 0.00 10 1 0.27 0.00 -0.01 0.00 0.00 0.04 0.00 0.20 0.00 11 6 -0.10 -0.11 0.00 0.00 0.00 -0.01 0.05 -0.08 0.00 12 1 0.05 0.10 0.00 0.00 0.00 0.02 0.37 0.33 0.00 13 1 -0.32 -0.07 -0.02 -0.03 -0.02 0.01 -0.30 0.02 -0.04 14 1 -0.31 -0.06 0.02 0.03 0.02 0.01 -0.29 0.03 0.04 15 6 -0.10 0.11 0.00 0.00 0.00 -0.01 -0.05 -0.08 0.00 16 1 0.05 -0.10 0.00 0.00 0.00 0.02 -0.37 0.33 0.00 17 1 -0.32 0.07 -0.02 -0.03 0.02 0.01 0.30 0.02 0.04 18 1 -0.31 0.06 0.02 0.03 -0.02 0.01 0.30 0.02 -0.04 19 20 21 A A A Frequencies -- 1023.0587 1049.6332 1074.2749 Red. masses -- 3.0886 1.5046 1.4971 Frc consts -- 1.9046 0.9766 1.0180 IR Inten -- 0.6004 0.5870 0.0048 Raman Activ -- 23.1754 2.1063 0.7577 Depolar (P) -- 0.0975 0.7500 0.7438 Depolar (U) -- 0.1777 0.8571 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 2 1 0.26 -0.10 0.00 -0.06 -0.09 0.00 0.00 0.00 -0.12 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.23 -0.13 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 5 6 0.03 0.02 0.00 0.03 -0.03 0.00 0.00 0.00 0.10 6 6 0.00 0.17 0.00 0.12 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 0.00 0.03 0.03 0.00 0.00 0.00 -0.10 8 1 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 -0.10 0.00 -0.06 0.09 0.00 0.00 0.00 0.12 10 1 0.00 0.17 0.00 0.30 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.07 0.00 -0.09 0.07 0.00 0.00 0.00 0.11 12 1 -0.31 -0.27 0.00 -0.41 -0.34 0.00 0.01 0.00 -0.22 13 1 0.27 -0.01 0.03 0.26 -0.04 0.05 0.34 0.27 -0.13 14 1 0.26 -0.03 -0.03 0.25 -0.05 -0.05 -0.35 -0.27 -0.13 15 6 0.05 0.07 0.00 -0.09 -0.07 0.00 0.00 0.00 -0.11 16 1 0.31 -0.27 0.00 -0.41 0.34 0.00 0.00 0.00 0.22 17 1 -0.27 -0.02 -0.03 0.26 0.04 0.05 -0.34 0.27 0.13 18 1 -0.26 -0.02 0.03 0.25 0.05 -0.05 0.35 -0.27 0.13 22 23 24 A A A Frequencies -- 1076.6597 1135.2792 1185.7519 Red. masses -- 1.5331 1.5813 1.6533 Frc consts -- 1.0470 1.2008 1.3696 IR Inten -- 8.5005 4.4021 0.0017 Raman Activ -- 0.1683 3.7854 0.3661 Depolar (P) -- 0.7482 0.5416 0.7500 Depolar (U) -- 0.8560 0.7027 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.10 0.07 0.00 0.06 0.01 0.00 2 1 0.00 0.00 0.10 0.37 0.53 0.00 0.05 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.08 0.00 0.00 4 6 0.00 0.00 -0.02 -0.10 0.07 0.00 0.06 -0.01 0.00 5 6 0.00 0.00 0.10 -0.01 0.03 0.00 0.11 -0.08 0.00 6 6 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.10 0.01 0.03 0.00 0.11 0.08 0.00 8 1 0.00 0.00 0.01 0.00 -0.13 0.00 -0.68 0.00 0.00 9 1 0.00 0.00 0.10 -0.37 0.53 0.00 0.05 0.02 0.00 10 1 0.00 0.00 0.19 0.00 -0.07 0.00 -0.64 0.00 0.00 11 6 0.00 0.00 -0.11 0.01 -0.04 0.00 -0.06 -0.04 0.00 12 1 -0.01 0.00 0.22 0.10 0.08 0.00 -0.08 -0.06 0.00 13 1 -0.33 -0.26 0.13 -0.11 -0.01 -0.02 -0.09 -0.04 0.00 14 1 0.34 0.27 0.12 -0.10 0.00 0.02 -0.09 -0.03 0.00 15 6 0.00 0.00 -0.11 -0.01 -0.04 0.00 -0.06 0.04 0.00 16 1 -0.01 0.00 0.22 -0.10 0.08 0.00 -0.08 0.06 0.00 17 1 -0.33 0.26 0.13 0.11 0.00 0.02 -0.09 0.03 0.00 18 1 0.34 -0.26 0.12 0.11 0.00 -0.02 -0.09 0.03 0.00 25 26 27 A A A Frequencies -- 1209.3893 1284.0371 1340.4525 Red. masses -- 1.1291 3.6713 2.1335 Frc consts -- 0.9730 3.5664 2.2587 IR Inten -- 1.2779 0.9528 2.0123 Raman Activ -- 5.6450 13.4909 0.0442 Depolar (P) -- 0.7500 0.1918 0.7500 Depolar (U) -- 0.8571 0.3219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.03 -0.03 0.00 0.01 0.05 0.00 2 1 -0.24 -0.45 0.00 0.21 0.43 0.00 0.16 0.31 0.00 3 6 0.05 0.00 0.00 0.00 0.15 0.00 -0.11 0.00 0.00 4 6 0.00 0.04 0.00 0.03 -0.03 0.00 0.01 -0.05 0.00 5 6 0.03 -0.02 0.00 0.26 -0.16 0.00 0.08 0.18 0.00 6 6 -0.04 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 7 6 0.03 0.02 0.00 -0.26 -0.16 0.00 0.08 -0.18 0.00 8 1 0.55 0.00 0.00 0.00 0.17 0.00 0.46 0.00 0.00 9 1 -0.24 0.45 0.00 -0.21 0.43 0.00 0.16 -0.31 0.00 10 1 -0.42 0.00 0.00 0.00 -0.05 0.00 -0.55 0.00 0.00 11 6 -0.01 -0.01 0.00 0.09 0.06 0.00 -0.02 0.05 0.00 12 1 -0.02 -0.01 0.00 0.16 0.13 0.00 -0.11 -0.08 0.00 13 1 -0.03 -0.01 0.00 0.21 0.06 -0.01 0.14 -0.05 0.06 14 1 -0.03 0.00 0.00 0.20 0.06 0.01 0.14 -0.05 -0.05 15 6 -0.01 0.01 0.00 -0.09 0.06 0.00 -0.02 -0.05 0.00 16 1 -0.02 0.01 0.00 -0.16 0.13 0.00 -0.11 0.08 0.00 17 1 -0.03 0.01 0.00 -0.21 0.06 0.01 0.14 0.05 0.06 18 1 -0.03 0.00 0.00 -0.21 0.06 -0.01 0.14 0.05 -0.05 28 29 30 A A A Frequencies -- 1360.1753 1442.0825 1444.0822 Red. masses -- 2.2075 1.2379 1.2506 Frc consts -- 2.4062 1.5168 1.5366 IR Inten -- 0.0634 0.0057 0.0675 Raman Activ -- 0.2883 22.6441 29.1767 Depolar (P) -- 0.7500 0.7500 0.2847 Depolar (U) -- 0.8571 0.8571 0.4433 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.15 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 -0.24 -0.43 0.00 0.01 0.02 0.00 -0.03 -0.05 0.00 3 6 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.10 -0.15 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 5 6 0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 6 6 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 8 1 -0.21 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 -0.24 0.43 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 10 1 0.59 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.08 0.06 0.00 -0.08 -0.06 0.00 12 1 -0.03 -0.04 0.00 -0.22 -0.31 0.00 0.22 0.31 0.00 13 1 0.00 -0.01 0.01 -0.34 -0.15 0.18 0.33 0.17 -0.19 14 1 0.00 -0.01 -0.01 -0.34 -0.16 -0.18 0.32 0.17 0.19 15 6 0.00 0.00 0.00 0.08 -0.06 0.00 0.08 -0.06 0.00 16 1 -0.03 0.04 0.00 -0.22 0.31 0.00 -0.22 0.31 0.00 17 1 0.00 0.01 0.01 -0.34 0.16 0.18 -0.32 0.17 0.19 18 1 0.00 0.01 -0.01 -0.34 0.16 -0.18 -0.32 0.17 -0.19 31 32 33 A A A Frequencies -- 1470.8687 1516.0186 1516.3801 Red. masses -- 2.3800 1.0449 1.0442 Frc consts -- 3.0338 1.4150 1.4147 IR Inten -- 0.0607 10.7166 0.0005 Raman Activ -- 8.3163 0.0162 42.6896 Depolar (P) -- 0.7498 0.7420 0.7500 Depolar (U) -- 0.8570 0.8519 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.15 -0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.17 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.16 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 -0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.07 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 12 1 -0.02 -0.12 0.01 0.00 0.01 0.51 0.00 -0.01 -0.51 13 1 -0.18 0.23 -0.17 0.32 -0.12 0.04 -0.33 0.12 -0.04 14 1 -0.19 0.24 0.16 -0.32 0.12 0.03 0.32 -0.12 -0.03 15 6 -0.07 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 16 1 0.02 -0.12 0.00 0.00 -0.01 0.51 0.00 -0.01 0.51 17 1 0.18 0.23 0.17 0.32 0.12 0.04 0.32 0.12 0.04 18 1 0.19 0.24 -0.16 -0.32 -0.12 0.03 -0.32 -0.12 0.03 34 35 36 A A A Frequencies -- 1518.4865 1533.4623 1546.5811 Red. masses -- 1.1820 1.1956 1.9497 Frc consts -- 1.6058 1.6565 2.7477 IR Inten -- 0.3286 13.1870 17.9064 Raman Activ -- 4.1415 18.0061 2.4742 Depolar (P) -- 0.7500 0.7011 0.7500 Depolar (U) -- 0.8571 0.8243 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.04 0.04 0.00 -0.05 0.08 0.00 2 1 -0.10 -0.08 0.00 -0.09 -0.18 0.00 -0.19 -0.14 0.00 3 6 0.09 0.00 0.00 0.00 -0.04 0.00 0.17 0.00 0.00 4 6 -0.02 -0.03 0.00 -0.04 0.04 0.00 -0.05 -0.08 0.00 5 6 -0.02 0.02 0.00 0.05 0.03 0.00 -0.04 0.12 0.00 6 6 0.03 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 7 6 -0.02 -0.02 0.00 -0.05 0.03 0.00 -0.04 -0.12 0.00 8 1 -0.25 0.00 0.00 0.00 -0.05 0.00 -0.49 0.00 0.00 9 1 -0.10 0.08 0.00 0.09 -0.18 0.00 -0.19 0.14 0.00 10 1 -0.14 0.00 0.00 0.00 -0.04 0.00 -0.38 0.00 0.00 11 6 -0.02 0.03 0.00 -0.01 0.02 0.00 0.03 0.01 0.00 12 1 0.16 0.25 -0.01 0.20 0.27 -0.01 -0.13 -0.18 0.01 13 1 0.11 -0.32 0.24 0.07 -0.32 0.24 0.00 0.23 -0.16 14 1 0.12 -0.33 -0.23 0.08 -0.33 -0.23 -0.01 0.24 0.16 15 6 -0.02 -0.03 0.00 0.01 0.02 0.00 0.03 -0.01 0.00 16 1 0.16 -0.25 0.00 -0.20 0.27 0.01 -0.13 0.18 0.00 17 1 0.11 0.32 0.24 -0.07 -0.32 -0.24 0.00 -0.23 -0.16 18 1 0.11 0.33 -0.23 -0.08 -0.33 0.23 -0.01 -0.24 0.16 37 38 39 A A A Frequencies -- 1650.8382 1667.3515 3041.0473 Red. masses -- 5.1460 5.7482 1.0376 Frc consts -- 8.2628 9.4153 5.6535 IR Inten -- 4.7317 15.1217 43.0881 Raman Activ -- 13.6848 21.3539 30.8647 Depolar (P) -- 0.6367 0.7500 0.7499 Depolar (U) -- 0.7780 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.29 0.00 0.19 0.11 0.00 0.00 0.00 0.00 2 1 -0.27 -0.36 0.00 -0.03 -0.27 0.00 -0.01 0.00 0.00 3 6 0.00 -0.16 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.29 0.00 0.19 -0.11 0.00 0.00 0.00 0.00 5 6 -0.01 -0.27 0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.11 0.00 0.36 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.27 0.00 -0.24 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.18 0.00 0.32 0.00 0.00 0.00 0.00 0.00 9 1 0.27 -0.36 0.00 -0.03 0.27 0.00 -0.01 0.00 0.00 10 1 0.00 0.11 0.00 -0.55 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.02 0.00 0.03 0.00 0.00 -0.02 -0.03 0.00 12 1 -0.12 -0.14 0.00 0.07 0.06 0.00 0.24 -0.20 0.01 13 1 0.05 0.13 -0.09 0.00 -0.01 0.01 0.02 0.26 0.36 14 1 0.05 0.13 0.08 0.00 -0.02 -0.01 0.03 0.26 -0.37 15 6 -0.01 0.02 0.00 0.03 0.00 0.00 -0.02 0.03 0.00 16 1 0.12 -0.14 0.00 0.07 -0.06 0.00 0.24 0.20 0.00 17 1 -0.05 0.13 0.09 0.00 0.01 0.01 0.02 -0.26 0.36 18 1 -0.05 0.13 -0.08 0.00 0.02 -0.01 0.03 -0.26 -0.37 40 41 42 A A A Frequencies -- 3041.8131 3092.0406 3092.2481 Red. masses -- 1.0377 1.1008 1.1009 Frc consts -- 5.6568 6.2010 6.2020 IR Inten -- 21.0353 0.0349 44.3192 Raman Activ -- 302.9358 49.1795 132.5044 Depolar (P) -- 0.0010 0.7497 0.7500 Depolar (U) -- 0.0019 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.07 12 1 -0.24 0.20 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 13 1 -0.02 -0.26 -0.36 0.03 0.30 0.38 -0.03 -0.32 -0.40 14 1 -0.03 -0.26 0.38 -0.03 -0.28 0.39 0.04 0.30 -0.41 15 6 -0.02 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.06 16 1 0.24 0.20 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 17 1 0.02 -0.26 0.36 -0.03 0.31 -0.41 -0.03 0.30 -0.38 18 1 0.03 -0.26 -0.37 0.03 -0.30 -0.41 0.03 -0.29 -0.39 43 44 45 A A A Frequencies -- 3122.2450 3122.5302 3159.9957 Red. masses -- 1.1007 1.1006 1.0896 Frc consts -- 6.3220 6.3223 6.4102 IR Inten -- 18.2542 18.5764 22.0483 Raman Activ -- 60.7569 55.6043 69.4315 Depolar (P) -- 0.7500 0.7422 0.3013 Depolar (U) -- 0.8571 0.8521 0.4631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.02 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.99 0.00 11 6 -0.04 0.05 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 12 1 0.49 -0.39 0.01 0.50 -0.40 0.01 -0.01 0.01 0.00 13 1 -0.02 -0.12 -0.18 -0.02 -0.12 -0.18 0.00 0.01 0.02 14 1 -0.02 -0.11 0.17 -0.02 -0.11 0.17 0.00 0.01 -0.01 15 6 -0.04 -0.05 0.00 0.04 0.05 0.00 0.00 0.00 0.00 16 1 0.50 0.40 0.01 -0.49 -0.39 -0.01 0.01 0.01 0.00 17 1 -0.02 0.12 -0.18 0.02 -0.12 0.18 0.00 0.01 -0.01 18 1 -0.02 0.11 0.18 0.02 -0.11 -0.17 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 3173.9740 3182.9528 3199.9575 Red. masses -- 1.0854 1.0905 1.0964 Frc consts -- 6.4426 6.5094 6.6146 IR Inten -- 0.3826 30.8896 27.8767 Raman Activ -- 68.8771 66.1945 202.5756 Depolar (P) -- 0.5816 0.7500 0.1312 Depolar (U) -- 0.7355 0.8571 0.2320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.05 0.03 0.00 0.04 -0.02 0.00 2 1 0.48 -0.28 0.00 0.61 -0.35 0.00 -0.38 0.21 0.00 3 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 4 6 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.61 0.00 -0.01 0.00 0.00 0.00 0.79 0.00 9 1 -0.48 -0.28 0.00 0.61 0.35 0.00 0.38 0.21 0.00 10 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 106.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 507.870561026.368131511.85766 X 1.00000 0.00000 -0.00013 Y 0.00000 1.00000 0.00050 Z 0.00013 -0.00050 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17054 0.08439 0.05729 Rotational constants (GHZ): 3.55355 1.75838 1.19372 2 imaginary frequencies ignored. Zero-point vibrational energy 408852.9 (Joules/Mol) 97.71819 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.11 331.51 394.33 579.30 635.94 (Kelvin) 752.72 763.97 782.07 1020.57 1064.69 1132.33 1298.62 1299.22 1324.43 1399.02 1446.77 1471.95 1510.19 1545.64 1549.07 1633.41 1706.03 1740.04 1847.44 1928.61 1956.99 2074.83 2077.71 2116.25 2181.21 2181.73 2184.76 2206.31 2225.18 2375.19 2398.94 4375.38 4376.49 4448.75 4449.05 4492.21 4492.62 4546.52 4566.64 4579.55 4604.02 Zero-point correction= 0.155724 (Hartree/Particle) Thermal correction to Energy= 0.162048 Thermal correction to Enthalpy= 0.162993 Thermal correction to Gibbs Free Energy= 0.125362 Sum of electronic and zero-point Energies= -310.728767 Sum of electronic and thermal Energies= -310.722443 Sum of electronic and thermal Enthalpies= -310.721499 Sum of electronic and thermal Free Energies= -310.759129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.687 25.232 79.200 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.894 Rotational 0.889 2.981 28.157 Vibrational 99.909 19.271 11.149 Vibration 1 0.635 1.848 2.189 Vibration 2 0.652 1.795 1.876 Vibration 3 0.676 1.721 1.570 Vibration 4 0.768 1.464 0.953 Vibration 5 0.802 1.379 0.820 Vibration 6 0.878 1.199 0.603 Vibration 7 0.886 1.181 0.585 Vibration 8 0.899 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.217572D-57 -57.662397 -132.772576 Total V=0 0.923532D+14 13.965452 32.156641 Vib (Bot) 0.159433D-70 -70.797422 -163.017088 Vib (Bot) 1 0.103019D+01 0.012919 0.029747 Vib (Bot) 2 0.854662D+00 -0.068206 -0.157049 Vib (Bot) 3 0.703682D+00 -0.152623 -0.351428 Vib (Bot) 4 0.441823D+00 -0.354752 -0.816847 Vib (Bot) 5 0.390488D+00 -0.408393 -0.940359 Vib (Bot) 6 0.307638D+00 -0.511960 -1.178832 Vib (Bot) 7 0.300918D+00 -0.521551 -1.200916 Vib (Bot) 8 0.290487D+00 -0.536874 -1.236197 Vib (V=0) 0.676748D+01 0.830427 1.912129 Vib (V=0) 1 0.164512D+01 0.216198 0.497813 Vib (V=0) 2 0.149018D+01 0.173237 0.398894 Vib (V=0) 3 0.136323D+01 0.134570 0.309858 Vib (V=0) 4 0.116724D+01 0.067160 0.154641 Vib (V=0) 5 0.113441D+01 0.054771 0.126116 Vib (V=0) 6 0.108706D+01 0.036254 0.083478 Vib (V=0) 7 0.108357D+01 0.034856 0.080259 Vib (V=0) 8 0.107826D+01 0.032723 0.075347 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429432D+08 7.632895 17.575390 Rotational 0.317782D+06 5.502130 12.669122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101015 -0.000054939 -0.000002532 2 1 0.000037723 0.000029365 -0.000000225 3 6 0.000040683 0.000078378 -0.000001517 4 6 -0.000089246 0.000066264 0.000003684 5 6 -0.000039448 -0.000199749 -0.000005016 6 6 0.000033290 0.000063727 0.000001939 7 6 -0.000147865 -0.000126926 0.000003503 8 1 0.000000647 -0.000000107 -0.000000139 9 1 0.000006082 0.000046538 0.000000788 10 1 -0.000022431 -0.000039006 -0.000000291 11 6 0.000300022 -0.000276246 0.000003289 12 1 -0.000052054 0.000047348 0.000001509 13 1 -0.000057189 0.000119551 -0.000014041 14 1 -0.000052928 0.000119528 0.000008660 15 6 -0.000387114 0.000127415 -0.000001894 16 1 0.000066829 -0.000022162 -0.000000810 17 1 0.000131649 0.000009492 0.000012924 18 1 0.000130336 0.000011527 -0.000009829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387114 RMS 0.000099687 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000101( 1) -0.000055( 19) -0.000003( 37) 2 H 0.000038( 2) 0.000029( 20) 0.000000( 38) 3 C 0.000041( 3) 0.000078( 21) -0.000002( 39) 4 C -0.000089( 4) 0.000066( 22) 0.000004( 40) 5 C -0.000039( 5) -0.000200( 23) -0.000005( 41) 6 C 0.000033( 6) 0.000064( 24) 0.000002( 42) 7 C -0.000148( 7) -0.000127( 25) 0.000004( 43) 8 H 0.000001( 8) 0.000000( 26) 0.000000( 44) 9 H 0.000006( 9) 0.000047( 27) 0.000001( 45) 10 H -0.000022( 10) -0.000039( 28) 0.000000( 46) 11 C 0.000300( 11) -0.000276( 29) 0.000003( 47) 12 H -0.000052( 12) 0.000047( 30) 0.000002( 48) 13 H -0.000057( 13) 0.000120( 31) -0.000014( 49) 14 H -0.000053( 14) 0.000120( 32) 0.000009( 50) 15 C -0.000387( 15) 0.000127( 33) -0.000002( 51) 16 H 0.000067( 16) -0.000022( 34) -0.000001( 52) 17 H 0.000132( 17) 0.000009( 35) 0.000013( 53) 18 H 0.000130( 18) 0.000012( 36) -0.000010( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000387114 RMS 0.000099687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00008 -0.00007 0.00439 0.00583 0.00713 Eigenvalues --- 0.01469 0.01696 0.03000 0.03232 0.03827 Eigenvalues --- 0.03850 0.05483 0.05507 0.06153 0.06341 Eigenvalues --- 0.07566 0.07745 0.09011 0.09821 0.11051 Eigenvalues --- 0.11056 0.11840 0.11965 0.12064 0.15265 Eigenvalues --- 0.18384 0.19643 0.20240 0.22693 0.23937 Eigenvalues --- 0.29766 0.30115 0.36675 0.52922 0.53713 Eigenvalues --- 0.68647 0.68791 0.74074 0.75545 0.77962 Eigenvalues --- 0.82024 0.82321 0.88536 0.99350 1.05436 Eigenvalues --- 1.10659 1.26583 1.26772 Eigenvalue 1 out of range, new value = 0.000081 Eigenvector: 1 X1 -0.00005 Y1 -0.00005 Z1 0.04896 X2 -0.00008 Y2 -0.00003 Z2 0.06864 X3 -0.00015 Y3 0.00007 Z3 0.08542 X4 0.00002 Y4 0.00003 Z4 0.04916 X5 0.00005 Y5 -0.00013 Z5 -0.02389 X6 0.00003 Y6 0.00001 Z6 -0.06600 X7 0.00016 Y7 0.00006 Z7 -0.02395 X8 -0.00014 Y8 0.00004 Z8 0.13059 X9 -0.00006 Y9 0.00000 Z9 0.06902 X10 0.00008 Y10 0.00000 Z10 -0.13764 X11 -0.00003 Y11 -0.00005 Z11 -0.03001 X12 0.00581 Y12 0.00376 Z12 -0.42288 X13 0.30189 Y13 0.16593 Z13 0.18096 X14 -0.30795 Y14 -0.17012 Z14 0.16842 X15 0.00005 Y15 0.00006 Z15 -0.03109 X16 0.00004 Y16 -0.00349 Z16 -0.41180 X17 0.00351 Y17 -0.33519 Z17 0.17002 X18 -0.00331 Y18 0.33909 Z18 0.16358 Eigenvalue 2 out of range, new value = 0.000072 Eigenvector: 1 X1 0.00000 Y1 0.00005 Z1 -0.00720 X2 -0.00001 Y2 0.00001 Z2 -0.01318 X3 0.00001 Y3 0.00010 Z3 -0.00135 X4 0.00005 Y4 0.00003 Z4 0.00565 X5 0.00004 Y5 0.00000 Z5 0.00253 X6 0.00001 Y6 0.00002 Z6 0.00104 X7 0.00005 Y7 0.00007 Z7 -0.00178 X8 0.00002 Y8 0.00009 Z8 -0.00205 X9 -0.00002 Y9 -0.00001 Z9 0.01103 X10 0.00001 Y10 0.00000 Z10 0.00218 X11 -0.00006 Y11 -0.00006 Z11 0.03470 X12 0.00552 Y12 0.00417 Z12 -0.34576 X13 0.28807 Y13 0.18587 Z13 0.25512 X14 -0.29386 Y14 -0.19049 Z14 0.24261 X15 0.00002 Y15 -0.00002 Z15 -0.03373 X16 0.00043 Y16 0.00379 Z16 0.35893 X17 0.02134 Y17 0.35473 Z17 -0.25768 X18 -0.02181 Y18 -0.35863 Z18 -0.25084 Angle between quadratic step and forces= 88.03 degrees. Linear search not attempted -- first point. TrRot= -0.000101 -0.000173 -0.000052 0.415522 0.000184 -0.415521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.05324 0.00010 0.00000 -0.00006 -0.00016 3.05309 Y1 0.69195 -0.00005 0.00000 -0.00048 -0.00065 0.69130 Z1 0.00259 0.00000 0.00000 -0.00056 -0.00118 0.00142 X2 5.10849 0.00004 0.00000 0.00004 -0.00006 5.10844 Y2 0.68546 0.00003 0.00000 0.00006 -0.00011 0.68535 Z2 0.00443 0.00000 0.00000 -0.00060 -0.00156 0.00286 X3 1.74442 0.00004 0.00000 -0.00020 -0.00030 1.74412 Y3 2.97947 0.00008 0.00000 -0.00033 -0.00051 2.97896 Z3 0.00166 0.00000 0.00000 -0.00171 -0.00228 -0.00062 X4 -0.89099 -0.00009 0.00000 -0.00038 -0.00048 -0.89147 Y4 3.00121 0.00007 0.00000 -0.00029 -0.00046 3.00075 Z4 -0.00042 0.00000 0.00000 -0.00138 -0.00151 -0.00193 X5 -2.25282 -0.00004 0.00000 -0.00047 -0.00057 -2.25339 Y5 0.73255 -0.00020 0.00000 -0.00050 -0.00067 0.73188 Z5 -0.00122 -0.00001 0.00000 0.00031 0.00059 -0.00063 X6 -0.90378 0.00003 0.00000 -0.00030 -0.00040 -0.90417 Y6 -1.54366 0.00006 0.00000 -0.00051 -0.00068 -1.54434 Z6 -0.00051 0.00000 0.00000 0.00134 0.00156 0.00105 X7 1.74141 -0.00015 0.00000 -0.00020 -0.00030 1.74111 Y7 -1.60601 -0.00013 0.00000 -0.00065 -0.00082 -1.60683 Z7 0.00110 0.00000 0.00000 0.00067 0.00044 0.00154 X8 2.78242 0.00000 0.00000 -0.00019 -0.00029 2.78213 Y8 4.75240 0.00000 0.00000 -0.00034 -0.00051 4.75189 Z8 0.00273 0.00000 0.00000 -0.00262 -0.00350 -0.00076 X9 -1.90254 0.00001 0.00000 0.00000 -0.00010 -1.90264 Y9 4.79030 0.00005 0.00000 0.00004 -0.00013 4.79017 Z9 -0.00107 0.00000 0.00000 -0.00213 -0.00221 -0.00328 X10 -1.94405 -0.00002 0.00000 -0.00036 -0.00046 -1.94451 Y10 -3.32042 -0.00004 0.00000 -0.00065 -0.00082 -3.32124 Z10 -0.00113 0.00000 0.00000 0.00276 0.00328 0.00215 X11 3.13129 0.00030 0.00000 0.00127 0.00117 3.13245 Y11 -4.10221 -0.00028 0.00000 -0.00033 -0.00050 -4.10272 Z11 -0.00131 0.00000 0.00000 -0.00195 -0.00222 -0.00354 X12 5.18124 -0.00005 0.00000 0.00029 0.00020 5.18144 Y12 -3.82571 0.00005 0.00000 0.00087 0.00070 -3.82500 Z12 0.03185 0.00000 0.00000 0.03488 0.03424 0.06609 X13 2.62585 -0.00006 0.00000 -0.02755 -0.02737 2.59848 Y13 -5.25551 0.00012 0.00000 -0.01656 -0.01661 -5.27212 Z13 1.64618 -0.00001 0.00000 -0.02263 -0.02272 1.62345 X14 2.67665 -0.00005 0.00000 0.02898 0.02860 2.70524 Y14 -5.22367 0.00012 0.00000 0.01880 0.01850 -5.20517 Z14 -1.68548 0.00001 0.00000 -0.02207 -0.02220 -1.70768 X15 -5.10987 -0.00039 0.00000 -0.00091 -0.00101 -5.11088 Y15 0.72278 0.00013 0.00000 0.00094 0.00077 0.72355 Z15 -0.00109 0.00000 0.00000 0.00315 0.00390 0.00281 X16 -5.87207 0.00007 0.00000 0.00069 0.00058 -5.87149 Y16 2.64596 -0.00002 0.00000 0.00114 0.00096 2.64692 Z16 -0.01899 0.00000 0.00000 -0.01833 -0.01759 -0.03657 X17 -5.86686 0.00013 0.00000 -0.00109 -0.00147 -5.86832 Y17 -0.26852 0.00001 0.00000 -0.01874 -0.01903 -0.28756 Z17 -1.65768 0.00001 0.00000 0.01539 0.01635 -1.64133 X18 -5.86664 0.00013 0.00000 0.00224 0.00242 -5.86422 Y18 -0.23673 0.00001 0.00000 0.02062 0.02057 -0.21616 Z18 1.67437 -0.00001 0.00000 0.01566 0.01662 1.69099 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.034237 0.001800 NO RMS Displacement 0.010615 0.001200 NO Predicted change in Energy=-1.419478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H10|PCUSER|17-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||m-Xylene ( C8H10 )||0,1|C,1.615707 6534,0.3661629758,0.0013724967|H,2.703299063,0.3627303145,0.0023426662 |C,0.9231093105,1.5766659877,0.0008764135|C,-0.4714914088,1.5881696842 ,-0.0002233658|C,-1.1921392504,0.3876484833,-0.0006437231|C,-0.4782584 135,-0.8168680766,-0.0002702489|C,0.9215145286,-0.8498624065,0.0005837 75|H,1.472394007,2.5148615739,0.0014460522|H,-1.0067803685,2.534918536 9,-0.0005640434|H,-1.0287477795,-1.7570922472,-0.0005961143|C,1.657005 6852,-2.1707985499,-0.0006957916|H,2.7417955573,-2.02447773,0.01685443 68|H,1.3895392593,-2.7810964682,0.8711192605|H,1.4164213117,-2.7642452 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 1 hours 16 minutes 26.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 02:19:36 2010.