Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3008. 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 18-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; ----------- Benzylamine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25348 -0.43605 0.22984 C 1.14816 -0.41991 0.22866 C 1.8523 0.78484 0.2177 C 1.16187 1.99853 0.21004 C -0.23447 1.99798 0.21681 C -0.93299 0.78997 0.22777 H 1.6928 -1.3625 0.2434 H 2.93936 0.77663 0.22176 H 1.70806 2.93804 0.20524 H -0.77948 2.93858 0.22018 H -2.02161 0.79689 0.24182 C -1.01649 -1.74854 0.17768 H -0.45168 -2.52769 0.70318 H -1.97298 -1.64331 0.70332 N -1.31273 -2.25791 -1.17388 H -0.43682 -2.36328 -1.68646 H -1.83791 -1.54892 -1.6863 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 -0.253480 -0.436050 0.229836 2 6 0 1.148158 -0.419910 0.228664 3 6 0 1.852304 0.784837 0.217699 4 6 0 1.161870 1.998528 0.210045 5 6 0 -0.234471 1.997982 0.216806 6 6 0 -0.932992 0.789970 0.227772 7 1 0 1.692804 -1.362501 0.243398 8 1 0 2.939358 0.776633 0.221763 9 1 0 1.708061 2.938045 0.205240 10 1 0 -0.779482 2.938579 0.220180 11 1 0 -2.021612 0.796885 0.241819 12 6 0 -1.016491 -1.748536 0.177679 13 1 0 -0.451681 -2.527688 0.703180 14 1 0 -1.972982 -1.643309 0.703316 15 7 0 -1.312731 -2.257911 -1.173876 16 1 0 -0.436818 -2.363283 -1.686462 17 1 0 -1.837913 -1.548915 -1.686300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401732 0.000000 3 C 2.434141 1.395478 0.000000 4 C 2.816164 2.418549 1.396353 0.000000 5 C 2.434142 2.785320 2.413784 1.396358 0.000000 6 C 1.401737 2.407280 2.785319 2.418548 1.395472 7 H 2.155578 1.088731 2.153407 3.402870 3.874009 8 H 3.415389 2.154103 1.087092 2.156995 3.400722 9 H 3.902918 3.404394 2.158069 1.086756 2.158074 10 H 3.415390 3.872378 3.400721 2.156999 1.087092 11 H 2.155589 3.395321 3.874009 3.402868 2.153400 12 C 1.519054 2.540384 3.827475 4.334374 3.827464 13 H 2.153668 2.688378 4.064094 4.830462 4.556910 14 H 2.153681 3.385781 4.556812 4.830486 4.064248 15 N 2.532113 3.376587 4.605675 5.114310 4.605352 16 H 2.723974 3.155401 4.333194 5.017762 4.762773 17 H 2.724054 3.722682 4.763330 5.017886 4.332819 6 7 8 9 10 6 C 0.000000 7 H 3.395318 0.000000 8 H 3.872377 2.475936 0.000000 9 H 3.404393 4.300742 2.487582 0.000000 10 H 2.154098 4.961051 4.301602 2.487588 0.000000 11 H 1.088732 4.296491 4.961051 4.300740 2.475925 12 C 2.540373 2.737448 4.693310 5.421068 4.693295 13 H 3.385931 2.483521 4.759143 5.898022 5.497346 14 H 2.688600 3.705181 5.497190 5.898047 4.759365 15 N 3.376152 3.441462 5.407081 6.166450 5.406594 16 H 3.722027 3.043224 4.989885 6.023547 5.644682 17 H 3.154828 4.027958 5.645458 6.023676 4.989243 11 12 13 14 15 11 H 0.000000 12 C 2.737435 0.000000 13 H 3.705445 1.096467 0.000000 14 H 2.483927 1.096468 1.759683 0.000000 15 N 3.440710 1.474422 2.082673 2.082671 0.000000 16 H 4.026971 2.046694 2.395337 2.930734 1.020329 17 H 3.042066 2.046704 2.930742 2.395291 1.020329 16 17 16 H 0.000000 17 H 1.620574 0.000000 Stoichiometry C7H9N Framework group C1[X(C7H9N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452387 -0.000184 -0.320255 2 6 0 -0.253140 -1.203725 -0.183968 3 6 0 -1.621811 -1.206788 0.088221 4 6 0 -2.310143 0.000196 0.226745 5 6 0 -1.621522 1.206995 0.087991 6 6 0 -0.252856 1.203554 -0.184194 7 1 0 0.275631 -2.148402 -0.299387 8 1 0 -2.152323 -2.150625 0.185683 9 1 0 -3.376749 0.000342 0.435052 10 1 0 -2.151811 2.150977 0.185266 11 1 0 0.276131 2.148089 -0.299804 12 6 0 1.953438 -0.000368 -0.553428 13 1 0 2.237775 -0.880539 -1.142233 14 1 0 2.237862 0.879143 -1.143178 15 7 0 2.785457 0.000247 0.663809 16 1 0 2.538494 -0.809686 1.233096 17 1 0 2.538679 0.810888 1.232169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918403 1.4504724 1.2008814 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.854887036862 -0.000348474644 -0.605193695564 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 0.854887036862 -0.000348474644 -0.605193695564 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 0.854887036862 -0.000348474644 -0.605193695564 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.854887036862 -0.000348474644 -0.605193695564 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.478364339617 -2.274710994567 -0.347648628442 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.478364339617 -2.274710994567 -0.347648628442 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.478364339617 -2.274710994567 -0.347648628442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.478364339617 -2.274710994567 -0.347648628442 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.064778695950 -2.280499218548 0.166713061660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.064778695950 -2.280499218548 0.166713061660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.064778695950 -2.280499218548 0.166713061660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.064778695950 -2.280499218548 0.166713061660 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.365538411460 0.000371192441 0.428486352588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -4.365538411460 0.000371192441 0.428486352588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -4.365538411460 0.000371192441 0.428486352588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.365538411460 0.000371192441 0.428486352588 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.064232692985 2.280890555839 0.166278392060 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 18 SP 3 bf 62 - 65 -3.064232692985 2.280890555839 0.166278392060 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 19 SP 1 bf 66 - 69 -3.064232692985 2.280890555839 0.166278392060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.064232692985 2.280890555839 0.166278392060 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.477828739607 2.274388391114 -0.348076141264 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 22 SP 3 bf 77 - 80 -0.477828739607 2.274388391114 -0.348076141264 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 23 SP 1 bf 81 - 84 -0.477828739607 2.274388391114 -0.348076141264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.477828739607 2.274388391114 -0.348076141264 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.520867745878 -4.059891586745 -0.565758947319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.520867745878 -4.059891586745 -0.565758947319 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.067301027404 -4.064092285026 0.350889967479 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 -4.067301027404 -4.064092285026 0.350889967479 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.381130737523 0.000646569642 0.822129393909 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 -6.381130737523 0.000646569642 0.822129393909 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.066334150386 4.064756525822 0.350101201357 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 -4.066334150386 4.064756525822 0.350101201357 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.521812639707 4.059299492040 -0.566546553214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.521812639707 4.059299492040 -0.566546553214 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.691462141958 -0.000695483244 -1.045827403013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.691462141958 -0.000695483244 -1.045827403013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.691462141958 -0.000695483244 -1.045827403013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.691462141958 -0.000695483244 -1.045827403013 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 4.228782497489 -1.663978199877 -2.158506776704 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 4.228782497489 -1.663978199877 -2.158506776704 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.228947007059 1.661340172565 -2.160293028574 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 4.228947007059 1.661340172565 -2.160293028574 0.1612777588D+00 0.1000000000D+01 Atom N15 Shell 43 S 6 bf 120 - 120 5.263750300541 0.000467451017 1.254416858965 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N15 Shell 44 SP 3 bf 121 - 124 5.263750300541 0.000467451017 1.254416858965 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N15 Shell 45 SP 1 bf 125 - 128 5.263750300541 0.000467451017 1.254416858965 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N15 Shell 46 D 1 bf 129 - 134 5.263750300541 0.000467451017 1.254416858965 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 4.797058092193 -1.530084986897 2.330213956416 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 4.797058092193 -1.530084986897 2.330213956416 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.797408033987 1.532356331006 2.328461145738 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 4.797408033987 1.532356331006 2.328461145738 0.1612777588D+00 0.1000000000D+01 There are 138 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) = -326.906414626 A.U. after 14 cycles Convg = 0.2928D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10138156D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 32 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 74.44 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31293 -10.20940 -10.19195 -10.19027 -10.19016 Alpha occ. eigenvalues -- -10.18890 -10.18836 -10.18832 -0.88238 -0.84586 Alpha occ. eigenvalues -- -0.75219 -0.74278 -0.65974 -0.60435 -0.58132 Alpha occ. eigenvalues -- -0.51215 -0.49140 -0.45890 -0.44205 -0.42458 Alpha occ. eigenvalues -- -0.41879 -0.41142 -0.36521 -0.35933 -0.34790 Alpha occ. eigenvalues -- -0.33667 -0.25421 -0.24959 -0.22730 Alpha virt. eigenvalues -- -0.00189 -0.00096 0.08594 0.10114 0.12506 Alpha virt. eigenvalues -- 0.13541 0.15580 0.15761 0.16598 0.17946 Alpha virt. eigenvalues -- 0.19229 0.19682 0.24381 0.26875 0.30619 Alpha virt. eigenvalues -- 0.32362 0.33788 0.34274 0.46461 0.52334 Alpha virt. eigenvalues -- 0.53270 0.54181 0.55032 0.56154 0.57695 Alpha virt. eigenvalues -- 0.59561 0.60027 0.61104 0.61245 0.62833 Alpha virt. eigenvalues -- 0.62995 0.65460 0.67489 0.71870 0.72501 Alpha virt. eigenvalues -- 0.75053 0.76410 0.82205 0.83317 0.84114 Alpha virt. eigenvalues -- 0.84268 0.86423 0.86840 0.91241 0.91697 Alpha virt. eigenvalues -- 0.93237 0.94602 0.95637 0.97591 1.00292 Alpha virt. eigenvalues -- 1.03255 1.05752 1.12271 1.14685 1.17351 Alpha virt. eigenvalues -- 1.19817 1.26151 1.35578 1.39628 1.42123 Alpha virt. eigenvalues -- 1.43999 1.46102 1.48606 1.49793 1.51464 Alpha virt. eigenvalues -- 1.57797 1.68890 1.71684 1.79313 1.80280 Alpha virt. eigenvalues -- 1.83076 1.89264 1.91990 1.97505 2.00679 Alpha virt. eigenvalues -- 2.02064 2.04333 2.05908 2.11357 2.13718 Alpha virt. eigenvalues -- 2.13985 2.15604 2.22736 2.25205 2.26573 Alpha virt. eigenvalues -- 2.31014 2.35446 2.37313 2.45051 2.46374 Alpha virt. eigenvalues -- 2.57301 2.58480 2.66043 2.69187 2.72407 Alpha virt. eigenvalues -- 2.74209 2.74407 2.76834 2.88045 3.04950 Alpha virt. eigenvalues -- 3.40684 3.78569 4.08932 4.11528 4.14135 Alpha virt. eigenvalues -- 4.32894 4.32947 4.41870 4.70126 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31293 -10.20940 -10.19195 -10.19027 -10.19016 1 1 C 1S -0.00001 0.00659 0.98712 -0.02905 -0.00010 2 2S 0.00003 0.00013 0.04938 -0.00145 -0.00001 3 2PX -0.00003 -0.00019 -0.00007 0.00009 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00007 5 2PZ -0.00003 0.00006 0.00011 -0.00002 0.00000 6 3S -0.00006 0.00427 -0.01843 -0.00262 -0.00001 7 3PX -0.00036 0.00375 0.00287 0.00134 0.00001 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00032 9 3PZ 0.00017 -0.00047 -0.00060 -0.00030 0.00000 10 4XX -0.00007 -0.00036 -0.00908 0.00026 0.00000 11 4YY -0.00003 -0.00019 -0.00896 0.00026 0.00000 12 4ZZ -0.00003 -0.00020 -0.00932 0.00027 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 14 4XZ -0.00001 0.00008 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 0.07404 0.09207 0.11041 17 2S 0.00001 -0.00009 0.00312 0.00407 0.00521 18 2PX 0.00000 -0.00014 -0.00016 0.00025 0.00023 19 2PY 0.00000 0.00000 -0.00033 -0.00004 0.00001 20 2PZ 0.00000 -0.00001 0.00003 -0.00005 -0.00004 21 3S -0.00015 -0.00059 0.00645 0.00492 0.00232 22 3PX 0.00000 0.00110 0.00025 -0.00236 -0.00125 23 3PY -0.00011 0.00037 0.00343 0.00185 0.00054 24 3PZ -0.00003 -0.00012 0.00001 0.00048 0.00024 25 4XX 0.00001 -0.00009 -0.00101 -0.00109 -0.00132 26 4YY 0.00000 0.00011 -0.00109 -0.00100 -0.00119 27 4ZZ 0.00001 -0.00009 -0.00092 -0.00107 -0.00116 28 4XY 0.00000 -0.00001 -0.00014 -0.00002 -0.00003 29 4XZ 0.00000 0.00002 0.00003 0.00001 0.00004 30 4YZ -0.00001 -0.00001 0.00003 0.00000 0.00001 31 3 C 1S 0.00000 -0.00007 0.01102 0.66211 0.69589 32 2S 0.00001 -0.00021 0.00057 0.03300 0.03477 33 2PX 0.00000 -0.00001 -0.00005 0.00009 0.00003 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00017 35 2PZ 0.00000 0.00002 0.00001 -0.00002 -0.00001 36 3S 0.00004 0.00194 -0.00270 -0.01206 -0.01010 37 3PX -0.00001 0.00102 -0.00054 -0.00185 -0.00059 38 3PY 0.00003 0.00061 -0.00169 -0.00251 -0.00151 39 3PZ 0.00001 -0.00030 0.00008 0.00037 0.00012 40 4XX 0.00000 0.00004 -0.00004 -0.00624 -0.00650 41 4YY 0.00000 -0.00002 -0.00009 -0.00622 -0.00656 42 4ZZ 0.00000 -0.00008 -0.00009 -0.00640 -0.00670 43 4XY 0.00000 0.00001 0.00002 -0.00002 -0.00004 44 4XZ 0.00000 -0.00004 -0.00001 -0.00004 -0.00004 45 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 46 4 C 1S 0.00000 0.00001 0.00082 0.28849 0.00125 47 2S 0.00001 0.00003 -0.00018 0.01362 0.00006 48 2PX 0.00000 -0.00002 -0.00004 -0.00023 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00037 50 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 51 3S -0.00007 -0.00084 0.00314 0.00537 0.00002 52 3PX -0.00003 -0.00080 0.00174 0.00364 0.00001 53 3PY 0.00000 0.00000 0.00000 0.00001 -0.00215 54 3PZ 0.00000 0.00021 -0.00033 -0.00072 0.00000 55 4XX 0.00000 -0.00001 -0.00003 -0.00301 -0.00001 56 4YY 0.00000 0.00000 0.00000 -0.00323 -0.00001 57 4ZZ 0.00000 -0.00001 -0.00009 -0.00304 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00010 59 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 61 5 C 1S 0.00000 -0.00007 0.01103 0.66760 -0.69067 62 2S 0.00001 -0.00021 0.00057 0.03328 -0.03451 63 2PX 0.00000 -0.00001 -0.00005 0.00009 -0.00002 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00017 65 2PZ 0.00000 0.00002 0.00001 -0.00002 0.00001 66 3S 0.00004 0.00194 -0.00270 -0.01213 0.01001 67 3PX -0.00001 0.00102 -0.00054 -0.00185 0.00057 68 3PY -0.00003 -0.00061 0.00169 0.00252 -0.00150 69 3PZ 0.00001 -0.00030 0.00008 0.00037 -0.00012 70 4XX 0.00000 0.00004 -0.00004 -0.00629 0.00645 71 4YY 0.00000 -0.00002 -0.00009 -0.00628 0.00652 72 4ZZ 0.00000 -0.00008 -0.00009 -0.00645 0.00665 73 4XY 0.00000 -0.00001 -0.00002 0.00002 -0.00004 74 4XZ 0.00000 -0.00004 -0.00001 -0.00004 0.00004 75 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00001 76 6 C 1S 0.00000 -0.00002 0.07406 0.09295 -0.10971 77 2S 0.00001 -0.00009 0.00312 0.00411 -0.00518 78 2PX 0.00000 -0.00014 -0.00016 0.00025 -0.00023 79 2PY 0.00000 0.00000 0.00033 0.00004 0.00001 80 2PZ 0.00000 -0.00001 0.00003 -0.00005 0.00004 81 3S -0.00015 -0.00059 0.00645 0.00493 -0.00229 82 3PX 0.00000 0.00111 0.00025 -0.00237 0.00123 83 3PY 0.00011 -0.00038 -0.00343 -0.00185 0.00053 84 3PZ -0.00003 -0.00012 0.00001 0.00048 -0.00024 85 4XX 0.00001 -0.00009 -0.00101 -0.00110 0.00131 86 4YY 0.00000 0.00011 -0.00109 -0.00101 0.00118 87 4ZZ 0.00001 -0.00009 -0.00092 -0.00108 0.00115 88 4XY 0.00000 0.00001 0.00014 0.00002 -0.00003 89 4XZ 0.00000 0.00002 0.00003 0.00001 -0.00004 90 4YZ 0.00001 0.00001 -0.00003 -0.00001 0.00001 91 7 H 1S 0.00000 -0.00009 -0.00005 0.00000 -0.00006 92 2S -0.00002 0.00001 0.00059 0.00077 0.00030 93 8 H 1S 0.00000 0.00000 -0.00007 -0.00034 -0.00029 94 2S 0.00000 0.00033 -0.00031 0.00065 0.00095 95 9 H 1S 0.00000 -0.00006 0.00004 -0.00009 0.00000 96 2S -0.00001 -0.00019 0.00045 0.00129 0.00001 97 10 H 1S 0.00000 0.00000 -0.00007 -0.00034 0.00029 98 2S 0.00000 0.00033 -0.00031 0.00066 -0.00095 99 11 H 1S 0.00000 -0.00009 -0.00005 0.00000 0.00006 100 2S -0.00002 0.00001 0.00058 0.00077 -0.00030 101 12 C 1S -0.00001 0.99305 -0.00671 0.00021 0.00000 102 2S 0.00007 0.05000 -0.00019 -0.00015 0.00000 103 2PX 0.00018 0.00001 0.00017 0.00002 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 105 2PZ 0.00022 0.00026 -0.00006 -0.00001 0.00000 106 3S 0.00022 -0.02024 0.00060 0.00037 0.00000 107 3PX -0.00049 0.00145 -0.00126 -0.00017 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 -0.00036 109 3PZ -0.00007 -0.00116 -0.00089 0.00022 0.00000 110 4XX 0.00004 -0.00900 -0.00039 0.00001 0.00000 111 4YY -0.00005 -0.00876 0.00004 -0.00005 0.00000 112 4ZZ 0.00005 -0.00888 -0.00005 -0.00005 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 114 4XZ 0.00006 0.00002 0.00001 -0.00001 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 13 H 1S -0.00001 0.00011 -0.00004 -0.00003 -0.00004 117 2S -0.00006 0.00280 -0.00006 0.00005 -0.00009 118 14 H 1S -0.00001 0.00011 -0.00004 -0.00003 0.00004 119 2S -0.00006 0.00280 -0.00006 0.00005 0.00009 120 15 N 1S 0.99272 -0.00017 -0.00011 0.00001 0.00000 121 2S 0.03465 -0.00034 -0.00043 0.00004 0.00000 122 2PX -0.00120 0.00010 0.00015 0.00000 0.00000 123 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 124 2PZ 0.00035 0.00018 0.00005 0.00000 0.00000 125 3S 0.00368 0.00430 0.00220 -0.00031 0.00000 126 3PX 0.00048 -0.00122 -0.00092 0.00013 0.00000 127 3PY 0.00000 0.00000 0.00000 0.00000 0.00013 128 3PZ -0.00014 -0.00137 -0.00059 0.00005 0.00000 129 4XX -0.00822 -0.00031 -0.00017 0.00001 0.00000 130 4YY -0.00816 -0.00013 -0.00029 0.00001 0.00000 131 4ZZ -0.00819 -0.00054 -0.00019 0.00003 0.00000 132 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4XZ -0.00006 -0.00019 0.00008 -0.00001 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 135 16 H 1S 0.00027 -0.00013 -0.00023 0.00002 0.00001 136 2S -0.00034 0.00021 0.00009 0.00002 0.00006 137 17 H 1S 0.00027 -0.00013 -0.00023 0.00002 -0.00001 138 2S -0.00034 0.00021 0.00008 0.00002 -0.00006 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18890 -10.18836 -10.18832 -0.88238 -0.84586 1 1 C 1S 0.01785 -0.00123 -0.10091 -0.06539 -0.07703 2 2S 0.00071 -0.00007 -0.00598 0.12748 0.14732 3 2PX 0.00001 0.00000 0.00037 0.02001 -0.06810 4 2PY 0.00000 -0.00041 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 -0.00008 0.00566 0.00925 6 3S 0.00355 0.00019 0.01560 0.05247 0.09227 7 3PX -0.00279 -0.00010 -0.00816 -0.00320 -0.01193 8 3PY 0.00000 0.00316 -0.00004 -0.00001 0.00001 9 3PZ 0.00055 0.00002 0.00156 0.00134 0.00236 10 4XX -0.00014 0.00001 0.00055 0.00532 -0.00127 11 4YY -0.00008 0.00000 0.00032 -0.00049 0.00329 12 4ZZ -0.00023 0.00001 0.00064 -0.00624 -0.00835 13 4XY 0.00000 0.00009 0.00000 0.00000 0.00000 14 4XZ -0.00002 0.00000 0.00001 -0.00131 -0.00229 15 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 16 2 C 1S -0.09562 -0.68503 0.69364 -0.03774 -0.08583 17 2S -0.00452 -0.03438 0.03507 0.07080 0.16360 18 2PX -0.00003 0.00011 -0.00011 0.00626 -0.03197 19 2PY -0.00001 -0.00014 0.00014 0.02528 0.04544 20 2PZ 0.00001 -0.00003 0.00003 -0.00006 0.00605 21 3S -0.00450 0.01159 -0.01975 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133 134 135 131 4ZZ 0.00057 132 4XY 0.00000 0.00145 133 4XZ 0.00000 0.00000 0.00175 134 4YZ 0.00000 0.00000 0.00000 0.00179 135 16 H 1S 0.00053 0.00156 0.00083 0.00387 0.20781 136 2S 0.00071 0.00022 0.00012 0.00061 0.08226 137 17 H 1S 0.00052 0.00156 0.00082 0.00387 -0.00118 138 2S 0.00071 0.00022 0.00012 0.00061 -0.00909 136 137 138 136 2S 0.09730 137 17 H 1S -0.00909 0.20782 138 2S -0.01450 0.08226 0.09729 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71579 3 2PX 0.73997 4 2PY 0.76159 5 2PZ 0.56540 6 3S 0.45300 7 3PX 0.12928 8 3PY 0.09643 9 3PZ 0.37979 10 4XX 0.00226 11 4YY 0.00082 12 4ZZ -0.02261 13 4XY 0.01380 14 4XZ 0.00481 15 4YZ 0.00652 16 2 C 1S 1.99190 17 2S 0.70927 18 2PX 0.75221 19 2PY 0.74728 20 2PZ 0.57676 21 3S 0.52938 22 3PX 0.20832 23 3PY 0.22906 24 3PZ 0.43142 25 4XX 0.00174 26 4YY 0.00915 27 4ZZ -0.02337 28 4XY 0.01343 29 4XZ 0.00510 30 4YZ 0.00331 31 3 C 1S 1.99189 32 2S 0.71129 33 2PX 0.75190 34 2PY 0.75357 35 2PZ 0.56885 36 3S 0.51508 37 3PX 0.19687 38 3PY 0.20965 39 3PZ 0.41787 40 4XX 0.00140 41 4YY 0.00955 42 4ZZ -0.02340 43 4XY 0.01324 44 4XZ 0.00520 45 4YZ 0.00340 46 4 C 1S 1.99188 47 2S 0.71062 48 2PX 0.74297 49 2PY 0.76065 50 2PZ 0.57279 51 3S 0.51408 52 3PX 0.23465 53 3PY 0.17292 54 3PZ 0.42194 55 4XX 0.01288 56 4YY 0.00027 57 4ZZ -0.02323 58 4XY 0.01047 59 4XZ 0.00269 60 4YZ 0.00622 61 5 C 1S 1.99189 62 2S 0.71129 63 2PX 0.75191 64 2PY 0.75356 65 2PZ 0.56885 66 3S 0.51508 67 3PX 0.19685 68 3PY 0.20967 69 3PZ 0.41786 70 4XX 0.00139 71 4YY 0.00955 72 4ZZ -0.02340 73 4XY 0.01324 74 4XZ 0.00520 75 4YZ 0.00340 76 6 C 1S 1.99190 77 2S 0.70926 78 2PX 0.75221 79 2PY 0.74728 80 2PZ 0.57677 81 3S 0.52938 82 3PX 0.20833 83 3PY 0.22903 84 3PZ 0.43141 85 4XX 0.00174 86 4YY 0.00914 87 4ZZ -0.02337 88 4XY 0.01343 89 4XZ 0.00510 90 4YZ 0.00331 91 7 H 1S 0.53333 92 2S 0.34425 93 8 H 1S 0.53351 94 2S 0.33714 95 9 H 1S 0.53339 96 2S 0.33744 97 10 H 1S 0.53351 98 2S 0.33714 99 11 H 1S 0.53333 100 2S 0.34425 101 12 C 1S 1.99208 102 2S 0.68116 103 2PX 0.68151 104 2PY 0.74505 105 2PZ 0.66088 106 3S 0.60084 107 3PX 0.23133 108 3PY 0.35936 109 3PZ 0.24320 110 4XX 0.00177 111 4YY 0.00599 112 4ZZ 0.00065 113 4XY 0.00506 114 4XZ 0.01357 115 4YZ 0.01307 116 13 H 1S 0.53323 117 2S 0.31624 118 14 H 1S 0.53323 119 2S 0.31623 120 15 N 1S 1.99187 121 2S 0.79367 122 2PX 0.96230 123 2PY 0.76550 124 2PZ 0.75257 125 3S 0.88519 126 3PX 0.73859 127 3PY 0.40154 128 3PZ 0.37559 129 4XX -0.02202 130 4YY 0.01510 131 4ZZ 0.00367 132 4XY 0.00563 133 4XZ 0.00880 134 4YZ 0.01325 135 16 H 1S 0.51161 136 2S 0.19529 137 17 H 1S 0.51161 138 2S 0.19529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735343 0.540305 -0.021235 -0.034844 -0.021229 0.540275 2 C 0.540305 4.963784 0.527970 -0.035802 -0.045026 -0.042144 3 C -0.021235 0.527970 4.863057 0.550714 -0.027825 -0.045028 4 C -0.034844 -0.035802 0.550714 4.854976 0.550703 -0.035801 5 C -0.021229 -0.045026 -0.027825 0.550703 4.863045 0.527986 6 C 0.540275 -0.042144 -0.045028 -0.035801 0.527986 4.963806 7 H -0.048406 0.354060 -0.045378 0.004795 0.000405 0.006103 8 H 0.003839 -0.040130 0.356633 -0.043386 0.004596 0.000814 9 H 0.000727 0.004662 -0.043012 0.358655 -0.043011 0.004662 10 H 0.003839 0.000814 0.004596 -0.043385 0.356634 -0.040131 11 H -0.048416 0.006102 0.000405 0.004795 -0.045376 0.354062 12 C 0.342396 -0.051122 0.005734 0.000377 0.005733 -0.051143 13 H -0.041279 -0.005229 0.000103 0.000003 -0.000214 0.004571 14 H -0.041270 0.004568 -0.000214 0.000003 0.000103 -0.005230 15 N -0.069622 -0.002100 -0.000055 0.000016 -0.000055 -0.002101 16 H -0.000794 0.004340 -0.000113 -0.000009 -0.000003 -0.000110 17 H -0.000801 -0.000110 -0.000003 -0.000009 -0.000113 0.004345 7 8 9 10 11 12 1 C -0.048406 0.003839 0.000727 0.003839 -0.048416 0.342396 2 C 0.354060 -0.040130 0.004662 0.000814 0.006102 -0.051122 3 C -0.045378 0.356633 -0.043012 0.004596 0.000405 0.005734 4 C 0.004795 -0.043386 0.358655 -0.043385 0.004795 0.000377 5 C 0.000405 0.004596 -0.043011 0.356634 -0.045376 0.005733 6 C 0.006103 0.000814 0.004662 -0.040131 0.354062 -0.051143 7 H 0.612970 -0.005592 -0.000184 0.000018 -0.000180 -0.008299 8 H -0.005592 0.599758 -0.005555 -0.000188 0.000018 -0.000162 9 H -0.000184 -0.005555 0.599626 -0.005555 -0.000184 0.000007 10 H 0.000018 -0.000188 -0.005555 0.599758 -0.005593 -0.000162 11 H -0.000180 0.000018 -0.000184 -0.005593 0.612982 -0.008296 12 C -0.008299 -0.000162 0.000007 -0.000162 -0.008296 5.016997 13 H 0.005809 -0.000003 0.000000 0.000003 0.000104 0.366962 14 H 0.000104 0.000003 0.000000 -0.000003 0.005802 0.366962 15 N 0.000524 0.000002 0.000000 0.000002 0.000525 0.337714 16 H 0.000773 0.000002 0.000000 0.000000 0.000052 -0.044086 17 H 0.000052 0.000000 0.000000 0.000002 0.000776 -0.044082 13 14 15 16 17 1 C -0.041279 -0.041270 -0.069622 -0.000794 -0.000801 2 C -0.005229 0.004568 -0.002100 0.004340 -0.000110 3 C 0.000103 -0.000214 -0.000055 -0.000113 -0.000003 4 C 0.000003 0.000003 0.000016 -0.000009 -0.000009 5 C -0.000214 0.000103 -0.000055 -0.000003 -0.000113 6 C 0.004571 -0.005230 -0.002101 -0.000110 0.004345 7 H 0.005809 0.000104 0.000524 0.000773 0.000052 8 H -0.000003 0.000003 0.000002 0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000002 0.000000 0.000002 11 H 0.000104 0.005802 0.000525 0.000052 0.000776 12 C 0.366962 0.366962 0.337714 -0.044086 -0.044082 13 H 0.589307 -0.032031 -0.041093 -0.004487 0.006940 14 H -0.032031 0.589307 -0.041097 0.006941 -0.004487 15 N -0.041093 -0.041097 6.891358 0.308612 0.308615 16 H -0.004487 0.006941 0.308612 0.469633 -0.033861 17 H 0.006940 -0.004487 0.308615 -0.033861 0.469629 Mulliken atomic charges: 1 1 C 0.161172 2 C -0.184945 3 C -0.126350 4 C -0.131805 5 C -0.126354 6 C -0.184936 7 H 0.122428 8 H 0.129349 9 H 0.129163 10 H 0.129349 11 H 0.122421 12 C -0.235530 13 H 0.150532 14 H 0.150538 15 N -0.691247 16 H 0.293107 17 H 0.293107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161172 2 C -0.062517 3 C 0.003000 4 C -0.002642 5 C 0.002995 6 C -0.062515 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.065541 13 H 0.000000 14 H 0.000000 15 N -0.105034 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034843 2 C -0.054237 3 C 0.007820 4 C -0.040461 5 C 0.007816 6 C -0.054243 7 H 0.012199 8 H 0.009664 9 H 0.014596 10 H 0.009664 11 H 0.012196 12 C 0.429503 13 H -0.048293 14 H -0.048308 15 N -0.499322 16 H 0.138122 17 H 0.138127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034843 2 C -0.042038 3 C 0.017484 4 C -0.025865 5 C 0.017480 6 C -0.042047 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.332902 13 H 0.000000 14 H 0.000000 15 N -0.223073 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.2270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3272 Y= 0.0004 Z= 0.4956 Tot= 1.4167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9773 YY= -42.4928 ZZ= -48.5711 XY= 0.0012 XZ= -0.6504 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9636 YY= 5.5209 ZZ= -0.5573 XY= 0.0012 XZ= -0.6504 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8896 YYY= 0.0026 ZZZ= 4.9077 XYY= 2.8380 XXY= 0.0038 XXZ= 1.9774 XZZ= 10.4253 YZZ= 0.0003 YYZ= 1.6735 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.8832 YYYY= -292.9293 ZZZZ= -103.8637 XXXY= 0.0091 XXXZ= -18.9335 YYYX= 0.0061 YYYZ= 0.0014 ZZZX= 12.2204 ZZZY= -0.0021 XXYY= -188.4700 XXZZ= -170.0138 YYZZ= -71.8929 XXYZ= 0.0010 YYXZ= 2.2317 ZZXY= 0.0016 N-N= 3.402201680288D+02 E-N=-1.437831112143D+03 KE= 3.237037337248D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31293 21.96003 2 (A)--O -10.20940 15.88602 3 (A)--O -10.19195 15.88009 4 (A)--O -10.19027 15.87536 5 (A)--O -10.19016 15.87850 6 (A)--O -10.18890 15.88391 7 (A)--O -10.18836 15.88147 8 (A)--O -10.18832 15.88479 9 (A)--O -0.88238 1.67107 10 (A)--O -0.84586 1.55167 11 (A)--O -0.75219 1.62879 12 (A)--O -0.74278 1.59437 13 (A)--O -0.65974 1.52932 14 (A)--O -0.60435 1.42342 15 (A)--O -0.58132 1.44374 16 (A)--O -0.51215 1.01477 17 (A)--O -0.49140 1.18283 18 (A)--O -0.45890 1.33589 19 (A)--O -0.44205 1.43308 20 (A)--O -0.42458 1.38309 21 (A)--O -0.41879 1.21947 22 (A)--O -0.41142 1.22394 23 (A)--O -0.36521 1.24322 24 (A)--O -0.35933 1.10942 25 (A)--O -0.34790 1.34404 26 (A)--O -0.33667 1.37649 27 (A)--O -0.25421 1.31621 28 (A)--O -0.24959 1.11863 29 (A)--O -0.22730 1.57824 30 (A)--V -0.00189 1.40431 31 (A)--V -0.00096 1.33869 32 (A)--V 0.08594 0.98333 33 (A)--V 0.10114 1.03342 34 (A)--V 0.12506 0.93316 35 (A)--V 0.13541 1.08406 36 (A)--V 0.15580 1.52568 37 (A)--V 0.15761 1.03679 38 (A)--V 0.16598 1.26097 39 (A)--V 0.17946 1.11360 40 (A)--V 0.19229 1.19116 41 (A)--V 0.19682 1.19406 42 (A)--V 0.24381 1.89450 43 (A)--V 0.26875 1.83909 44 (A)--V 0.30619 1.50205 45 (A)--V 0.32362 1.50300 46 (A)--V 0.33788 1.75339 47 (A)--V 0.34274 1.69070 48 (A)--V 0.46461 1.51632 49 (A)--V 0.52334 2.10896 50 (A)--V 0.53270 2.24708 51 (A)--V 0.54181 1.83262 52 (A)--V 0.55032 1.95500 53 (A)--V 0.56154 2.40106 54 (A)--V 0.57695 2.00617 55 (A)--V 0.59561 2.12648 56 (A)--V 0.60027 2.07182 57 (A)--V 0.61104 2.33497 58 (A)--V 0.61245 2.04346 59 (A)--V 0.62833 1.95627 60 (A)--V 0.62995 2.12434 61 (A)--V 0.65460 2.15983 62 (A)--V 0.67489 2.33714 63 (A)--V 0.71870 1.99541 64 (A)--V 0.72501 2.48471 65 (A)--V 0.75053 2.49624 66 (A)--V 0.76410 2.33131 67 (A)--V 0.82205 2.66843 68 (A)--V 0.83317 2.93047 69 (A)--V 0.84114 2.74449 70 (A)--V 0.84268 2.63219 71 (A)--V 0.86423 2.51750 72 (A)--V 0.86840 2.62236 73 (A)--V 0.91241 2.54533 74 (A)--V 0.91697 3.06343 75 (A)--V 0.93237 2.61945 76 (A)--V 0.94602 2.74492 77 (A)--V 0.95637 2.64952 78 (A)--V 0.97591 2.74215 79 (A)--V 1.00292 2.50106 80 (A)--V 1.03255 2.16715 81 (A)--V 1.05752 2.24460 82 (A)--V 1.12271 2.27158 83 (A)--V 1.14685 2.28110 84 (A)--V 1.17351 2.32926 85 (A)--V 1.19817 2.38616 86 (A)--V 1.26151 2.40048 87 (A)--V 1.35578 2.45939 88 (A)--V 1.39628 2.53013 89 (A)--V 1.42123 2.53942 90 (A)--V 1.43999 2.52396 91 (A)--V 1.46102 2.60998 92 (A)--V 1.48606 2.66369 93 (A)--V 1.49793 2.67736 94 (A)--V 1.51464 2.69122 95 (A)--V 1.57797 2.70100 96 (A)--V 1.68890 2.96324 97 (A)--V 1.71684 2.89243 98 (A)--V 1.79313 3.02306 99 (A)--V 1.80280 3.20499 100 (A)--V 1.83076 3.23062 101 (A)--V 1.89264 3.10318 102 (A)--V 1.91990 3.37856 103 (A)--V 1.97505 3.47968 104 (A)--V 2.00679 3.34282 105 (A)--V 2.02064 3.34270 106 (A)--V 2.04333 3.53777 107 (A)--V 2.05908 3.61230 108 (A)--V 2.11357 3.36256 109 (A)--V 2.13718 3.54566 110 (A)--V 2.13985 3.32945 111 (A)--V 2.15604 3.56587 112 (A)--V 2.22736 3.49831 113 (A)--V 2.25205 3.49569 114 (A)--V 2.26573 3.57977 115 (A)--V 2.31014 3.56698 116 (A)--V 2.35446 3.75576 117 (A)--V 2.37313 3.70995 118 (A)--V 2.45051 3.84165 119 (A)--V 2.46374 3.79707 120 (A)--V 2.57301 4.00011 121 (A)--V 2.58480 4.19542 122 (A)--V 2.66043 3.94023 123 (A)--V 2.69187 4.28486 124 (A)--V 2.72407 4.38501 125 (A)--V 2.74209 4.52994 126 (A)--V 2.74407 4.53381 127 (A)--V 2.76834 4.55722 128 (A)--V 2.88045 4.45277 129 (A)--V 3.04950 4.95444 130 (A)--V 3.40684 5.24748 131 (A)--V 3.78569 9.88152 132 (A)--V 4.08932 10.19642 133 (A)--V 4.11528 10.19606 134 (A)--V 4.14135 10.24545 135 (A)--V 4.32894 10.34191 136 (A)--V 4.32947 10.14043 137 (A)--V 4.41870 10.16065 138 (A)--V 4.70126 10.42490 Total kinetic energy from orbitals= 3.237037337248D+02 Exact polarizability: 98.136 0.001 84.346 -6.507 -0.003 40.839 Approx polarizability: 147.296 0.001 142.512 -13.439 -0.006 59.609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048273 0.000084966 0.000049834 2 6 -0.000046933 -0.000034507 0.000031904 3 6 -0.000024831 0.000039679 -0.000034783 4 6 0.000004724 0.000007955 0.000004191 5 6 0.000046912 -0.000002128 -0.000034765 6 6 -0.000006884 -0.000057550 0.000033686 7 1 0.000004153 0.000010629 -0.000014570 8 1 0.000000529 -0.000003355 -0.000001312 9 1 -0.000000933 -0.000001218 0.000010454 10 1 -0.000003053 -0.000001032 -0.000001422 11 1 0.000007455 0.000008431 -0.000014795 12 6 -0.000031794 -0.000055564 -0.000073357 13 1 -0.000003330 0.000013442 0.000022645 14 1 0.000012991 0.000004217 0.000021731 15 7 0.000009048 0.000014286 -0.000024607 16 1 -0.000018167 -0.000008524 0.000012568 17 1 0.000001839 -0.000019728 0.000012598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084966 RMS 0.000028535 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000048( 1) 0.000085( 18) 0.000050( 35) 2 C -0.000047( 2) -0.000035( 19) 0.000032( 36) 3 C -0.000025( 3) 0.000040( 20) -0.000035( 37) 4 C 0.000005( 4) 0.000008( 21) 0.000004( 38) 5 C 0.000047( 5) -0.000002( 22) -0.000035( 39) 6 C -0.000007( 6) -0.000058( 23) 0.000034( 40) 7 H 0.000004( 7) 0.000011( 24) -0.000015( 41) 8 H 0.000001( 8) -0.000003( 25) -0.000001( 42) 9 H -0.000001( 9) -0.000001( 26) 0.000010( 43) 10 H -0.000003( 10) -0.000001( 27) -0.000001( 44) 11 H 0.000007( 11) 0.000008( 28) -0.000015( 45) 12 C -0.000032( 12) -0.000056( 29) -0.000073( 46) 13 H -0.000003( 13) 0.000013( 30) 0.000023( 47) 14 H 0.000013( 14) 0.000004( 31) 0.000022( 48) 15 N 0.000009( 15) 0.000014( 32) -0.000025( 49) 16 H -0.000018( 16) -0.000009( 33) 0.000013( 50) 17 H 0.000002( 17) -0.000020( 34) 0.000013( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000084966 RMS 0.000028535 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 340.2201680288 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) = -326.907576359 A.U. after 9 cycles Convg = 0.7954D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10185529D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31869 -10.21357 -10.19116 -10.18716 -10.18715 Alpha occ. eigenvalues -- -10.18662 -10.18659 -10.18502 -0.88675 -0.84441 Alpha occ. eigenvalues -- -0.75106 -0.74038 -0.66153 -0.60215 -0.58005 Alpha occ. eigenvalues -- -0.51005 -0.49582 -0.45714 -0.44137 -0.42695 Alpha occ. eigenvalues -- -0.41630 -0.41218 -0.36830 -0.35726 -0.34595 Alpha occ. eigenvalues -- -0.33527 -0.25521 -0.24713 -0.23001 Alpha virt. eigenvalues -- -0.00001 0.00144 0.08321 0.10201 0.12279 Alpha virt. eigenvalues -- 0.13290 0.15776 0.15819 0.16842 0.17533 Alpha virt. eigenvalues -- 0.19689 0.19716 0.24279 0.26591 0.30980 Alpha virt. eigenvalues -- 0.32547 0.33809 0.34434 0.46573 0.52352 Alpha virt. eigenvalues -- 0.53345 0.54259 0.55220 0.56213 0.57709 Alpha virt. eigenvalues -- 0.59833 0.60274 0.61337 0.61601 0.62984 Alpha virt. eigenvalues -- 0.63131 0.65581 0.67596 0.71555 0.72228 Alpha virt. eigenvalues -- 0.74609 0.76416 0.81898 0.83527 0.84313 Alpha virt. eigenvalues -- 0.84738 0.86411 0.86642 0.91224 0.91353 Alpha virt. eigenvalues -- 0.93349 0.94902 0.95253 0.97232 1.00424 Alpha virt. eigenvalues -- 1.03284 1.05568 1.12550 1.14772 1.17647 Alpha virt. eigenvalues -- 1.19767 1.26380 1.35615 1.39572 1.42212 Alpha virt. eigenvalues -- 1.44240 1.46164 1.48851 1.50050 1.51699 Alpha virt. eigenvalues -- 1.57441 1.68691 1.71309 1.79440 1.80507 Alpha virt. eigenvalues -- 1.83024 1.89522 1.92248 1.97733 2.00462 Alpha virt. eigenvalues -- 2.01629 2.04395 2.06105 2.11186 2.13829 Alpha virt. eigenvalues -- 2.14193 2.15762 2.22562 2.25386 2.26554 Alpha virt. eigenvalues -- 2.31237 2.35389 2.37197 2.44501 2.46206 Alpha virt. eigenvalues -- 2.57549 2.58651 2.66261 2.68856 2.72601 Alpha virt. eigenvalues -- 2.74436 2.74597 2.77049 2.88104 3.05146 Alpha virt. eigenvalues -- 3.40915 3.77976 4.09236 4.11771 4.14313 Alpha virt. eigenvalues -- 4.32755 4.33191 4.41862 4.70308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734414 0.540312 -0.021111 -0.034999 -0.021105 0.540282 2 C 0.540312 4.964735 0.528186 -0.035771 -0.045181 -0.041176 3 C -0.021111 0.528186 4.860462 0.550650 -0.028080 -0.045183 4 C -0.034999 -0.035771 0.550650 4.850101 0.550640 -0.035770 5 C -0.021105 -0.045181 -0.028080 0.550640 4.860452 0.528201 6 C 0.540282 -0.041176 -0.045183 -0.035770 0.528201 4.964759 7 H -0.050038 0.353616 -0.044968 0.004849 0.000390 0.006106 8 H 0.003811 -0.040352 0.357617 -0.041850 0.004538 0.000820 9 H 0.000742 0.004556 -0.041703 0.360211 -0.041703 0.004556 10 H 0.003811 0.000820 0.004538 -0.041849 0.357617 -0.040353 11 H -0.050048 0.006106 0.000390 0.004849 -0.044965 0.353618 12 C 0.344672 -0.051859 0.005827 0.000343 0.005826 -0.051881 13 H -0.040580 -0.005073 0.000087 0.000005 -0.000213 0.004540 14 H -0.040571 0.004538 -0.000213 0.000005 0.000087 -0.005075 15 N -0.071112 -0.002112 -0.000045 0.000016 -0.000045 -0.002113 16 H -0.000505 0.004406 -0.000111 -0.000009 -0.000005 -0.000093 17 H -0.000513 -0.000092 -0.000005 -0.000009 -0.000111 0.004410 7 8 9 10 11 12 1 C -0.050038 0.003811 0.000742 0.003811 -0.050048 0.344672 2 C 0.353616 -0.040352 0.004556 0.000820 0.006106 -0.051859 3 C -0.044968 0.357617 -0.041703 0.004538 0.000390 0.005827 4 C 0.004849 -0.041850 0.360211 -0.041849 0.004849 0.000343 5 C 0.000390 0.004538 -0.041703 0.357617 -0.044965 0.005826 6 C 0.006106 0.000820 0.004556 -0.040353 0.353618 -0.051881 7 H 0.619255 -0.005604 -0.000182 0.000018 -0.000183 -0.008585 8 H -0.005604 0.591200 -0.005365 -0.000185 0.000018 -0.000162 9 H -0.000182 -0.005365 0.583487 -0.005364 -0.000182 0.000006 10 H 0.000018 -0.000185 -0.005364 0.591204 -0.005605 -0.000162 11 H -0.000183 0.000018 -0.000182 -0.005605 0.619270 -0.008582 12 C -0.008585 -0.000162 0.000006 -0.000162 -0.008582 5.020847 13 H 0.005913 -0.000003 0.000000 0.000003 0.000105 0.365880 14 H 0.000105 0.000003 0.000000 -0.000003 0.005906 0.365880 15 N 0.000493 0.000002 0.000000 0.000002 0.000494 0.334931 16 H 0.000784 0.000002 0.000000 0.000000 0.000050 -0.043811 17 H 0.000050 0.000000 0.000000 0.000002 0.000787 -0.043808 13 14 15 16 17 1 C -0.040580 -0.040571 -0.071112 -0.000505 -0.000513 2 C -0.005073 0.004538 -0.002112 0.004406 -0.000092 3 C 0.000087 -0.000213 -0.000045 -0.000111 -0.000005 4 C 0.000005 0.000005 0.000016 -0.000009 -0.000009 5 C -0.000213 0.000087 -0.000045 -0.000005 -0.000111 6 C 0.004540 -0.005075 -0.002113 -0.000093 0.004410 7 H 0.005913 0.000105 0.000493 0.000784 0.000050 8 H -0.000003 0.000003 0.000002 0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000002 0.000000 0.000002 11 H 0.000105 0.005906 0.000494 0.000050 0.000787 12 C 0.365880 0.365880 0.334931 -0.043811 -0.043808 13 H 0.594320 -0.032564 -0.041683 -0.004468 0.006981 14 H -0.032564 0.594321 -0.041688 0.006982 -0.004469 15 N -0.041683 -0.041688 6.904828 0.308145 0.308148 16 H -0.004468 0.006982 0.308145 0.469926 -0.033832 17 H 0.006981 -0.004469 0.308148 -0.033832 0.469924 Mulliken atomic charges: 1 1 C 0.162538 2 C -0.185656 3 C -0.126341 4 C -0.131413 5 C -0.126344 6 C -0.185648 7 H 0.117980 8 H 0.135507 9 H 0.140941 10 H 0.135504 11 H 0.117971 12 C -0.235363 13 H 0.146751 14 H 0.146757 15 N -0.698261 16 H 0.292539 17 H 0.292538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162538 2 C -0.067676 3 C 0.009166 4 C 0.009528 5 C 0.009160 6 C -0.067677 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.058145 13 H 0.000000 14 H 0.000000 15 N -0.113185 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.045041 2 C -0.051633 3 C 0.005726 4 C -0.035791 5 C 0.005721 6 C -0.051640 7 H 0.008838 8 H 0.014969 9 H 0.024349 10 H 0.014967 11 H 0.008834 12 C 0.438370 13 H -0.052217 14 H -0.052234 15 N -0.508383 16 H 0.137579 17 H 0.137584 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.045041 2 C -0.042795 3 C 0.020695 4 C -0.011441 5 C 0.020689 6 C -0.042806 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.333919 13 H 0.000000 14 H 0.000000 15 N -0.233220 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.0457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7976 Y= 0.0004 Z= 0.5270 Tot= 1.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7238 YY= -42.4592 ZZ= -48.6145 XY= 0.0011 XZ= -0.7239 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7913 YY= 5.4732 ZZ= -0.6820 XY= 0.0011 XZ= -0.7239 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.3984 YYY= 0.0027 ZZZ= 4.9877 XYY= 2.0620 XXY= 0.0038 XXZ= 2.1120 XZZ= 9.9759 YZZ= 0.0002 YYZ= 1.7750 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1072.2902 YYYY= -292.5915 ZZZZ= -104.0371 XXXY= 0.0088 XXXZ= -20.1496 YYYX= 0.0061 YYYZ= 0.0013 ZZZX= 12.1055 ZZZY= -0.0021 XXYY= -187.5163 XXZZ= -170.2290 YYZZ= -71.9375 XXYZ= 0.0008 YYXZ= 2.2085 ZZXY= 0.0015 N-N= 3.402201680288D+02 E-N=-1.437846592327D+03 KE= 3.237026538553D+02 Exact polarizability: 97.750 0.001 84.339 -6.578 -0.003 40.850 Approx polarizability: 146.738 0.001 142.533 -13.593 -0.006 59.600 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260943 0.000000880 -0.000103184 2 6 0.000270732 0.000171657 -0.000029848 3 6 -0.000026575 -0.000136647 0.000077641 4 6 -0.000160142 -0.000000043 0.000071660 5 6 -0.000026429 0.000136411 0.000077642 6 6 0.000270157 -0.000171519 -0.000031532 7 1 -0.000025521 -0.000141554 -0.000022168 8 1 -0.000011368 0.000158090 -0.000035856 9 1 0.000202968 0.000000144 -0.000097878 10 1 -0.000011619 -0.000158083 -0.000035664 11 1 -0.000025171 0.000141165 -0.000022057 12 6 -0.001074058 -0.000000353 0.000010319 13 1 0.000061204 -0.000109895 -0.000048296 14 1 0.000061290 0.000110384 -0.000047461 15 7 0.001858603 -0.000000596 0.000283855 16 1 -0.000551326 0.000167309 -0.000023705 17 1 -0.000551803 -0.000167350 -0.000023468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858603 RMS 0.000340234 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 340.2201680288 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) = -326.905603359 A.U. after 9 cycles Convg = 0.7630D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10087099D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30724 -10.20525 -10.19362 -10.19341 -10.19276 Alpha occ. eigenvalues -- -10.19271 -10.18993 -10.18989 -0.87838 -0.84705 Alpha occ. eigenvalues -- -0.75341 -0.74521 -0.65803 -0.60658 -0.58256 Alpha occ. eigenvalues -- -0.51436 -0.48730 -0.46076 -0.44256 -0.42325 Alpha occ. eigenvalues -- -0.42132 -0.40970 -0.36250 -0.36136 -0.34970 Alpha occ. eigenvalues -- -0.33757 -0.25417 -0.25206 -0.22358 Alpha virt. eigenvalues -- -0.00383 -0.00336 0.08593 0.10215 0.12623 Alpha virt. eigenvalues -- 0.13773 0.15361 0.15708 0.16329 0.18343 Alpha virt. eigenvalues -- 0.18903 0.19756 0.24453 0.27167 0.30254 Alpha virt. eigenvalues -- 0.32191 0.33783 0.34111 0.46341 0.52216 Alpha virt. eigenvalues -- 0.53236 0.54073 0.54838 0.56126 0.57681 Alpha virt. eigenvalues -- 0.59289 0.59769 0.60847 0.60891 0.62710 Alpha virt. eigenvalues -- 0.62884 0.65330 0.67364 0.72206 0.72736 Alpha virt. eigenvalues -- 0.75519 0.76446 0.82448 0.83021 0.83853 Alpha virt. eigenvalues -- 0.83925 0.86256 0.87281 0.91050 0.92086 Alpha virt. eigenvalues -- 0.93152 0.94378 0.96047 0.97985 1.00158 Alpha virt. eigenvalues -- 1.03234 1.05917 1.11993 1.14616 1.17059 Alpha virt. eigenvalues -- 1.19879 1.25921 1.35531 1.39660 1.42038 Alpha virt. eigenvalues -- 1.43759 1.46049 1.48358 1.49543 1.51229 Alpha virt. eigenvalues -- 1.58157 1.69088 1.72056 1.79183 1.80051 Alpha virt. eigenvalues -- 1.83121 1.89003 1.91739 1.97274 2.00882 Alpha virt. eigenvalues -- 2.02492 2.04265 2.05716 2.11523 2.13593 Alpha virt. eigenvalues -- 2.13778 2.15456 2.22911 2.25026 2.26592 Alpha virt. eigenvalues -- 2.30789 2.35505 2.37440 2.45599 2.46539 Alpha virt. eigenvalues -- 2.57051 2.58309 2.65825 2.69482 2.72235 Alpha virt. eigenvalues -- 2.73981 2.74230 2.76619 2.87989 3.04755 Alpha virt. eigenvalues -- 3.40453 3.79158 4.08621 4.11283 4.13960 Alpha virt. eigenvalues -- 4.32702 4.33014 4.41896 4.69946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.736808 0.540162 -0.021354 -0.034697 -0.021348 0.540132 2 C 0.540162 4.963141 0.527617 -0.035844 -0.044858 -0.043140 3 C -0.021354 0.527617 4.865888 0.550719 -0.027567 -0.044860 4 C -0.034697 -0.035844 0.550719 4.860228 0.550709 -0.035843 5 C -0.021348 -0.044858 -0.027567 0.550709 4.865875 0.527634 6 C 0.540132 -0.043140 -0.044860 -0.035843 0.527634 4.963161 7 H -0.046816 0.354462 -0.045776 0.004741 0.000420 0.006099 8 H 0.003868 -0.039890 0.355564 -0.044962 0.004655 0.000808 9 H 0.000710 0.004773 -0.044362 0.356831 -0.044361 0.004773 10 H 0.003868 0.000808 0.004654 -0.044961 0.355565 -0.039891 11 H -0.046825 0.006098 0.000420 0.004741 -0.045773 0.354465 12 C 0.339832 -0.050403 0.005643 0.000409 0.005643 -0.050423 13 H -0.041954 -0.005382 0.000120 0.000002 -0.000215 0.004602 14 H -0.041945 0.004600 -0.000215 0.000002 0.000119 -0.005384 15 N -0.068150 -0.002090 -0.000065 0.000016 -0.000065 -0.002091 16 H -0.001063 0.004279 -0.000114 -0.000009 -0.000001 -0.000128 17 H -0.001070 -0.000127 -0.000001 -0.000009 -0.000114 0.004283 7 8 9 10 11 12 1 C -0.046816 0.003868 0.000710 0.003868 -0.046825 0.339832 2 C 0.354462 -0.039890 0.004773 0.000808 0.006098 -0.050403 3 C -0.045776 0.355564 -0.044362 0.004654 0.000420 0.005643 4 C 0.004741 -0.044962 0.356831 -0.044961 0.004741 0.000409 5 C 0.000420 0.004655 -0.044361 0.355565 -0.045773 0.005643 6 C 0.006099 0.000808 0.004773 -0.039891 0.354465 -0.050423 7 H 0.606771 -0.005580 -0.000186 0.000018 -0.000178 -0.008018 8 H -0.005580 0.608470 -0.005754 -0.000191 0.000018 -0.000162 9 H -0.000186 -0.005754 0.616305 -0.005754 -0.000186 0.000007 10 H 0.000018 -0.000191 -0.005754 0.608467 -0.005581 -0.000162 11 H -0.000178 0.000018 -0.000186 -0.005581 0.606779 -0.008015 12 C -0.008018 -0.000162 0.000007 -0.000162 -0.008015 5.013924 13 H 0.005712 -0.000002 0.000000 0.000003 0.000104 0.367968 14 H 0.000104 0.000003 0.000000 -0.000002 0.005706 0.367968 15 N 0.000555 0.000002 0.000000 0.000002 0.000556 0.340246 16 H 0.000765 0.000003 0.000000 0.000000 0.000053 -0.044336 17 H 0.000053 0.000000 0.000000 0.000003 0.000767 -0.044333 13 14 15 16 17 1 C -0.041954 -0.041945 -0.068150 -0.001063 -0.001070 2 C -0.005382 0.004600 -0.002090 0.004279 -0.000127 3 C 0.000120 -0.000215 -0.000065 -0.000114 -0.000001 4 C 0.000002 0.000002 0.000016 -0.000009 -0.000009 5 C -0.000215 0.000119 -0.000065 -0.000001 -0.000114 6 C 0.004602 -0.005384 -0.002091 -0.000128 0.004283 7 H 0.005712 0.000104 0.000555 0.000765 0.000053 8 H -0.000002 0.000003 0.000002 0.000003 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000002 0.000002 0.000000 0.000003 11 H 0.000104 0.005706 0.000556 0.000053 0.000767 12 C 0.367968 0.367968 0.340246 -0.044336 -0.044333 13 H 0.584367 -0.031502 -0.040530 -0.004502 0.006902 14 H -0.031502 0.584366 -0.040533 0.006903 -0.004503 15 N -0.040530 -0.040533 6.878278 0.309009 0.309012 16 H -0.004502 0.006903 0.309009 0.469331 -0.033876 17 H 0.006902 -0.004503 0.309012 -0.033876 0.469326 Mulliken atomic charges: 1 1 C 0.159842 2 C -0.184207 3 C -0.126313 4 C -0.132072 5 C -0.126317 6 C -0.184198 7 H 0.126852 8 H 0.123150 9 H 0.117205 10 H 0.123152 11 H 0.126848 12 C -0.235787 13 H 0.154309 14 H 0.154315 15 N -0.684153 16 H 0.293686 17 H 0.293687 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159842 2 C -0.057354 3 C -0.003163 4 C -0.014867 5 C -0.003165 6 C -0.057350 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.072837 13 H 0.000000 14 H 0.000000 15 N -0.096779 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.024326 2 C -0.056982 3 C 0.010071 4 C -0.045195 5 C 0.010068 6 C -0.056988 7 H 0.015565 8 H 0.004330 9 H 0.004738 10 H 0.004332 11 H 0.015564 12 C 0.420510 13 H -0.044347 14 H -0.044360 15 N -0.490447 16 H 0.138730 17 H 0.138736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024326 2 C -0.041417 3 C 0.014401 4 C -0.040457 5 C 0.014400 6 C -0.041424 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.331803 13 H 0.000000 14 H 0.000000 15 N -0.212981 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.4120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8548 Y= 0.0004 Z= 0.4645 Tot= 0.9728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2328 YY= -42.5287 ZZ= -48.5285 XY= 0.0012 XZ= -0.5747 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1361 YY= 5.5680 ZZ= -0.4319 XY= 0.0012 XZ= -0.5747 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.3444 YYY= 0.0026 ZZZ= 4.8281 XYY= 3.6161 XXY= 0.0038 XXZ= 1.8448 XZZ= 10.8762 YZZ= 0.0003 YYZ= 1.5724 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.5384 YYYY= -293.2861 ZZZZ= -103.6936 XXXY= 0.0094 XXXZ= -17.6899 YYYX= 0.0060 YYYZ= 0.0015 ZZZX= 12.3389 ZZZY= -0.0021 XXYY= -189.4370 XXZZ= -169.8040 YYZZ= -71.8510 XXYZ= 0.0012 YYXZ= 2.2571 ZZXY= 0.0017 N-N= 3.402201680288D+02 E-N=-1.437815257572D+03 KE= 3.237048653018D+02 Exact polarizability: 98.603 0.001 84.353 -6.419 -0.003 40.832 Approx polarizability: 148.008 0.002 142.496 -13.264 -0.006 59.629 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105885 0.000001036 0.000037660 2 6 -0.000197501 -0.000145460 -0.000047072 3 6 0.000011498 0.000208388 -0.000003091 4 6 0.000126913 -0.000000134 -0.000078825 5 6 0.000011511 -0.000208510 -0.000003085 6 6 -0.000198001 0.000145756 -0.000048775 7 1 0.000016439 0.000139317 0.000052892 8 1 0.000005195 -0.000171154 0.000037563 9 1 -0.000246246 0.000000240 0.000082136 10 1 0.000005088 0.000171100 0.000037658 11 1 0.000016652 -0.000139804 0.000053136 12 6 0.001201057 -0.000000494 0.000086976 13 1 -0.000081161 0.000119947 0.000006485 14 1 -0.000081343 -0.000119420 0.000007538 15 7 -0.001851385 -0.000000651 -0.000208454 16 1 0.000577827 -0.000147284 -0.000006303 17 1 0.000577571 0.000147129 -0.000006442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851385 RMS 0.000345711 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 340.2201680288 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) = -326.906564895 A.U. after 9 cycles Convg = 0.5276D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10141785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 74.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31294 -10.20941 -10.19197 -10.19154 -10.18964 Alpha occ. eigenvalues -- -10.18919 -10.18863 -10.18708 -0.88239 -0.84588 Alpha occ. eigenvalues -- -0.75221 -0.74279 -0.65976 -0.60437 -0.58134 Alpha occ. eigenvalues -- -0.51218 -0.49141 -0.45892 -0.44206 -0.42460 Alpha occ. eigenvalues -- -0.41878 -0.41144 -0.36521 -0.35935 -0.34790 Alpha occ. eigenvalues -- -0.33665 -0.25423 -0.24958 -0.22731 Alpha virt. eigenvalues -- -0.00189 -0.00098 0.08561 0.10087 0.12529 Alpha virt. eigenvalues -- 0.13528 0.15570 0.15761 0.16585 0.17963 Alpha virt. eigenvalues -- 0.19092 0.19859 0.24380 0.26874 0.30617 Alpha virt. eigenvalues -- 0.32363 0.33775 0.34289 0.46460 0.52330 Alpha virt. eigenvalues -- 0.53267 0.54180 0.55032 0.56152 0.57693 Alpha virt. eigenvalues -- 0.59543 0.60028 0.61071 0.61285 0.62840 Alpha virt. eigenvalues -- 0.62997 0.65459 0.67491 0.71866 0.72504 Alpha virt. eigenvalues -- 0.75053 0.76411 0.82180 0.83245 0.84190 Alpha virt. eigenvalues -- 0.84267 0.86426 0.86841 0.91240 0.91702 Alpha virt. eigenvalues -- 0.93236 0.94600 0.95641 0.97594 1.00296 Alpha virt. eigenvalues -- 1.03255 1.05751 1.12270 1.14679 1.17353 Alpha virt. eigenvalues -- 1.19821 1.26150 1.35577 1.39627 1.42121 Alpha virt. eigenvalues -- 1.43999 1.46101 1.48604 1.49793 1.51465 Alpha virt. eigenvalues -- 1.57796 1.68889 1.71683 1.79312 1.80279 Alpha virt. eigenvalues -- 1.83074 1.89263 1.91988 1.97505 2.00679 Alpha virt. eigenvalues -- 2.02064 2.04332 2.05907 2.11356 2.13717 Alpha virt. eigenvalues -- 2.13984 2.15603 2.22735 2.25205 2.26572 Alpha virt. eigenvalues -- 2.31013 2.35445 2.37312 2.45050 2.46373 Alpha virt. eigenvalues -- 2.57298 2.58479 2.66042 2.69186 2.72406 Alpha virt. eigenvalues -- 2.74208 2.74406 2.76833 2.88044 3.04950 Alpha virt. eigenvalues -- 3.40683 3.78569 4.08925 4.11531 4.14134 Alpha virt. eigenvalues -- 4.32893 4.32946 4.41870 4.70126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735415 0.539902 -0.021456 -0.034841 -0.020997 0.540578 2 C 0.539902 4.960959 0.528160 -0.036072 -0.045110 -0.042141 3 C -0.021456 0.528160 4.858968 0.550717 -0.027824 -0.044960 4 C -0.034841 -0.036072 0.550717 4.855059 0.550602 -0.035523 5 C -0.020997 -0.045110 -0.027824 0.550602 4.867418 0.527767 6 C 0.540578 -0.042141 -0.044960 -0.035523 0.527767 4.966907 7 H -0.047937 0.355710 -0.043572 0.004689 0.000443 0.005952 8 H 0.003728 -0.038537 0.357980 -0.042703 0.004499 0.000838 9 H 0.000727 0.004662 -0.041992 0.358655 -0.044029 0.004663 10 H 0.003954 0.000789 0.004695 -0.044072 0.355094 -0.041776 11 H -0.048876 0.006259 0.000366 0.004904 -0.047243 0.352215 12 C 0.342390 -0.050971 0.005714 0.000377 0.005755 -0.051289 13 H -0.040774 -0.005095 0.000107 0.000002 -0.000208 0.004533 14 H -0.041775 0.004606 -0.000220 0.000005 0.000099 -0.005368 15 N -0.069619 -0.002085 -0.000056 0.000016 -0.000054 -0.002116 16 H -0.000682 0.004281 -0.000110 -0.000009 -0.000003 -0.000109 17 H -0.000915 -0.000111 -0.000003 -0.000010 -0.000116 0.004405 7 8 9 10 11 12 1 C -0.047937 0.003728 0.000727 0.003954 -0.048876 0.342390 2 C 0.355710 -0.038537 0.004662 0.000789 0.006259 -0.050971 3 C -0.043572 0.357980 -0.041992 0.004695 0.000366 0.005714 4 C 0.004689 -0.042703 0.358655 -0.044072 0.004904 0.000377 5 C 0.000443 0.004499 -0.044029 0.355094 -0.047243 0.005755 6 C 0.005952 0.000838 0.004663 -0.041776 0.352215 -0.051289 7 H 0.599273 -0.005374 -0.000182 0.000018 -0.000180 -0.008030 8 H -0.005374 0.586112 -0.005445 -0.000188 0.000018 -0.000159 9 H -0.000182 -0.005445 0.599619 -0.005669 -0.000186 0.000007 10 H 0.000018 -0.000188 -0.005669 0.613778 -0.005820 -0.000165 11 H -0.000180 0.000018 -0.000186 -0.005820 0.627047 -0.008579 12 C -0.008030 -0.000159 0.000007 -0.000165 -0.008579 5.017081 13 H 0.005605 -0.000003 0.000000 0.000003 0.000101 0.368431 14 H 0.000108 0.000003 0.000000 -0.000003 0.006013 0.365393 15 N 0.000513 0.000002 0.000000 0.000002 0.000537 0.337722 16 H 0.000752 0.000002 0.000000 0.000000 0.000053 -0.043659 17 H 0.000050 0.000000 0.000000 0.000003 0.000799 -0.044512 13 14 15 16 17 1 C -0.040774 -0.041775 -0.069619 -0.000682 -0.000915 2 C -0.005095 0.004606 -0.002085 0.004281 -0.000111 3 C 0.000107 -0.000220 -0.000056 -0.000110 -0.000003 4 C 0.000002 0.000005 0.000016 -0.000009 -0.000010 5 C -0.000208 0.000099 -0.000054 -0.000003 -0.000116 6 C 0.004533 -0.005368 -0.002116 -0.000109 0.004405 7 H 0.005605 0.000108 0.000513 0.000752 0.000050 8 H -0.000003 0.000003 0.000002 0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000002 0.000000 0.000003 11 H 0.000101 0.006013 0.000537 0.000053 0.000799 12 C 0.368431 0.365393 0.337722 -0.043659 -0.044512 13 H 0.580476 -0.032028 -0.040510 -0.004453 0.006952 14 H -0.032028 0.598250 -0.041684 0.006929 -0.004521 15 N -0.040510 -0.041684 6.891397 0.310165 0.306989 16 H -0.004453 0.006929 0.310165 0.463009 -0.033862 17 H 0.006952 -0.004521 0.306989 -0.033862 0.476360 Mulliken atomic charges: 1 1 C 0.161181 2 C -0.185206 3 C -0.126514 4 C -0.131797 5 C -0.126092 6 C -0.184575 7 H 0.132163 8 H 0.139224 9 H 0.129171 10 H 0.119359 11 H 0.112575 12 C -0.235508 13 H 0.156861 14 H 0.144193 15 N -0.691220 16 H 0.297695 17 H 0.288490 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161181 2 C -0.053043 3 C 0.012710 4 C -0.002626 5 C -0.006733 6 C -0.072001 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.065547 13 H 0.000000 14 H 0.000000 15 N -0.105035 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034831 2 C -0.053507 3 C 0.009454 4 C -0.040426 5 C 0.006194 6 C -0.054971 7 H 0.019286 8 H 0.017722 9 H 0.014615 10 H 0.001543 11 H 0.005079 12 C 0.429529 13 H -0.043305 14 H -0.053313 15 N -0.499272 16 H 0.142799 17 H 0.133405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034831 2 C -0.034221 3 C 0.027176 4 C -0.025811 5 C 0.007737 6 C -0.049892 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.332911 13 H 0.000000 14 H 0.000000 15 N -0.223069 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.2298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3272 Y= -0.4047 Z= 0.4956 Tot= 1.4734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9776 YY= -42.4959 ZZ= -48.5716 XY= 0.1431 XZ= -0.6504 YZ= 0.0176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9626 YY= 5.5191 ZZ= -0.5566 XY= 0.1431 XZ= -0.6504 YZ= 0.0176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8879 YYY= -2.0281 ZZZ= 4.9077 XYY= 2.8399 XXY= -1.3762 XXZ= 1.9775 XZZ= 10.4248 YZZ= -0.3418 YYZ= 1.6737 XYZ= 0.0638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.8838 YYYY= -292.9617 ZZZZ= -103.8659 XXXY= 0.7358 XXXZ= -18.9330 YYYX= 1.4308 YYYZ= 0.1265 ZZZX= 12.2205 ZZZY= 0.0313 XXYY= -188.4826 XXZZ= -170.0160 YYZZ= -71.8958 XXYZ= -0.1382 YYXZ= 2.2324 ZZXY= -0.1308 N-N= 3.402201680288D+02 E-N=-1.437830755229D+03 KE= 3.237037331431D+02 Exact polarizability: 98.136 -0.006 84.348 -6.505 -0.001 40.839 Approx polarizability: 147.298 0.006 142.521 -13.440 0.006 59.610 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103880 0.000169547 -0.000031843 2 6 0.000192036 -0.000123260 -0.000067208 3 6 -0.000151106 -0.000165830 0.000056465 4 6 -0.000012313 0.000172414 -0.000001862 5 6 0.000116997 -0.000250108 0.000021081 6 6 -0.000094575 -0.000169181 -0.000017960 7 1 -0.000185009 0.000117470 0.000050565 8 1 0.000142573 0.000135437 -0.000022462 9 1 -0.000001023 -0.000111045 -0.000010453 10 1 -0.000147597 0.000168507 0.000025968 11 1 0.000177607 0.000140221 -0.000019753 12 6 0.000075072 -0.000426993 0.000065552 13 1 -0.000033376 0.000151976 0.000102103 14 1 0.000007889 0.000146082 -0.000146546 15 7 -0.000008298 0.000270296 0.000021439 16 1 0.000295622 -0.000108437 -0.000120797 17 1 -0.000270619 -0.000117094 0.000095710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426993 RMS 0.000143689 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 340.2201680288 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) = -326.906565557 A.U. after 9 cycles Convg = 0.5333D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10141832D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 74.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31294 -10.20941 -10.19197 -10.19154 -10.18964 Alpha occ. eigenvalues -- -10.18919 -10.18863 -10.18708 -0.88239 -0.84588 Alpha occ. eigenvalues -- -0.75221 -0.74279 -0.65976 -0.60437 -0.58134 Alpha occ. eigenvalues -- -0.51218 -0.49141 -0.45892 -0.44206 -0.42460 Alpha occ. eigenvalues -- -0.41878 -0.41144 -0.36522 -0.35934 -0.34790 Alpha occ. eigenvalues -- -0.33665 -0.25423 -0.24958 -0.22731 Alpha virt. eigenvalues -- -0.00189 -0.00098 0.08561 0.10087 0.12529 Alpha virt. eigenvalues -- 0.13528 0.15570 0.15761 0.16586 0.17962 Alpha virt. eigenvalues -- 0.19091 0.19859 0.24380 0.26874 0.30617 Alpha virt. eigenvalues -- 0.32363 0.33776 0.34288 0.46460 0.52330 Alpha virt. eigenvalues -- 0.53267 0.54180 0.55032 0.56152 0.57693 Alpha virt. eigenvalues -- 0.59543 0.60028 0.61071 0.61285 0.62839 Alpha virt. eigenvalues -- 0.62997 0.65459 0.67491 0.71866 0.72504 Alpha virt. eigenvalues -- 0.75053 0.76411 0.82179 0.83245 0.84190 Alpha virt. eigenvalues -- 0.84267 0.86426 0.86841 0.91239 0.91703 Alpha virt. eigenvalues -- 0.93236 0.94600 0.95641 0.97594 1.00296 Alpha virt. eigenvalues -- 1.03255 1.05751 1.12270 1.14679 1.17353 Alpha virt. eigenvalues -- 1.19821 1.26150 1.35577 1.39627 1.42121 Alpha virt. eigenvalues -- 1.43999 1.46101 1.48604 1.49793 1.51465 Alpha virt. eigenvalues -- 1.57797 1.68889 1.71683 1.79312 1.80279 Alpha virt. eigenvalues -- 1.83074 1.89263 1.91988 1.97505 2.00679 Alpha virt. eigenvalues -- 2.02064 2.04332 2.05907 2.11356 2.13717 Alpha virt. eigenvalues -- 2.13984 2.15603 2.22735 2.25205 2.26572 Alpha virt. eigenvalues -- 2.31013 2.35445 2.37312 2.45050 2.46373 Alpha virt. eigenvalues -- 2.57298 2.58479 2.66042 2.69186 2.72406 Alpha virt. eigenvalues -- 2.74208 2.74406 2.76833 2.88044 3.04950 Alpha virt. eigenvalues -- 3.40683 3.78569 4.08925 4.11531 4.14134 Alpha virt. eigenvalues -- 4.32894 4.32945 4.41869 4.70126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.735415 0.540608 -0.021003 -0.034841 -0.021450 0.539871 2 C 0.540608 4.966887 0.527750 -0.035524 -0.044959 -0.042141 3 C -0.021003 0.527750 4.867430 0.550612 -0.027824 -0.045112 4 C -0.034841 -0.035524 0.550612 4.855058 0.550706 -0.036071 5 C -0.021450 -0.044959 -0.027824 0.550706 4.858956 0.528176 6 C 0.539871 -0.042141 -0.045112 -0.036071 0.528176 4.960983 7 H -0.048867 0.352213 -0.047246 0.004904 0.000365 0.006259 8 H 0.003954 -0.041775 0.355093 -0.044073 0.004695 0.000789 9 H 0.000727 0.004663 -0.044029 0.358655 -0.041991 0.004662 10 H 0.003728 0.000838 0.004499 -0.042702 0.357981 -0.038538 11 H -0.047947 0.005951 0.000443 0.004690 -0.043569 0.355713 12 C 0.342391 -0.051268 0.005756 0.000377 0.005713 -0.050992 13 H -0.041784 -0.005367 0.000099 0.000005 -0.000220 0.004609 14 H -0.040766 0.004531 -0.000208 0.000002 0.000107 -0.005097 15 N -0.069619 -0.002116 -0.000054 0.000016 -0.000055 -0.002085 16 H -0.000908 0.004401 -0.000116 -0.000010 -0.000003 -0.000111 17 H -0.000690 -0.000108 -0.000003 -0.000009 -0.000110 0.004285 7 8 9 10 11 12 1 C -0.048867 0.003954 0.000727 0.003728 -0.047947 0.342391 2 C 0.352213 -0.041775 0.004663 0.000838 0.005951 -0.051268 3 C -0.047246 0.355093 -0.044029 0.004499 0.000443 0.005756 4 C 0.004904 -0.044073 0.358655 -0.042702 0.004690 0.000377 5 C 0.000365 0.004695 -0.041991 0.357981 -0.043569 0.005713 6 C 0.006259 0.000789 0.004662 -0.038538 0.355713 -0.050992 7 H 0.627038 -0.005820 -0.000186 0.000018 -0.000180 -0.008582 8 H -0.005820 0.613775 -0.005669 -0.000188 0.000018 -0.000165 9 H -0.000186 -0.005669 0.599614 -0.005444 -0.000182 0.000007 10 H 0.000018 -0.000188 -0.005444 0.586110 -0.005374 -0.000159 11 H -0.000180 0.000018 -0.000182 -0.005374 0.599286 -0.008027 12 C -0.008582 -0.000165 0.000007 -0.000159 -0.008027 5.017079 13 H 0.006019 -0.000003 0.000000 0.000003 0.000108 0.365391 14 H 0.000101 0.000003 0.000000 -0.000003 0.005599 0.368430 15 N 0.000536 0.000002 0.000000 0.000002 0.000514 0.337723 16 H 0.000796 0.000003 0.000000 0.000000 0.000051 -0.044515 17 H 0.000053 0.000000 0.000000 0.000002 0.000754 -0.043655 13 14 15 16 17 1 C -0.041784 -0.040766 -0.069619 -0.000908 -0.000690 2 C -0.005367 0.004531 -0.002116 0.004401 -0.000108 3 C 0.000099 -0.000208 -0.000054 -0.000116 -0.000003 4 C 0.000005 0.000002 0.000016 -0.000010 -0.000009 5 C -0.000220 0.000107 -0.000055 -0.000003 -0.000110 6 C 0.004609 -0.005097 -0.002085 -0.000111 0.004285 7 H 0.006019 0.000101 0.000536 0.000796 0.000053 8 H -0.000003 0.000003 0.000002 0.000003 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000002 0.000000 0.000002 11 H 0.000108 0.005599 0.000514 0.000051 0.000754 12 C 0.365391 0.368430 0.337723 -0.044515 -0.043655 13 H 0.598259 -0.032029 -0.041680 -0.004520 0.006928 14 H -0.032029 0.580485 -0.040515 0.006953 -0.004454 15 N -0.041680 -0.040515 6.891394 0.306988 0.310169 16 H -0.004520 0.006953 0.306988 0.476358 -0.033861 17 H 0.006928 -0.004454 0.310169 -0.033861 0.462999 Mulliken atomic charges: 1 1 C 0.161181 2 C -0.184584 3 C -0.126088 4 C -0.131797 5 C -0.126518 6 C -0.185198 7 H 0.112580 8 H 0.119360 9 H 0.129174 10 H 0.139225 11 H 0.132154 12 C -0.235506 13 H 0.144181 14 H 0.156861 15 N -0.691221 16 H 0.288495 17 H 0.297700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161181 2 C -0.072005 3 C -0.006728 4 C -0.002622 5 C 0.012707 6 C -0.053044 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.065537 13 H 0.000000 14 H 0.000000 15 N -0.105027 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034832 2 C -0.054965 3 C 0.006198 4 C -0.040425 5 C 0.009450 6 C -0.053514 7 H 0.005081 8 H 0.001544 9 H 0.014617 10 H 0.017723 11 H 0.019282 12 C 0.429531 13 H -0.053304 14 H -0.043324 15 N -0.499276 16 H 0.133405 17 H 0.142809 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034832 2 C -0.049884 3 C 0.007742 4 C -0.025808 5 C 0.027173 6 C -0.034231 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.332904 13 H 0.000000 14 H 0.000000 15 N -0.223063 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.2297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3272 Y= 0.4056 Z= 0.4956 Tot= 1.4736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9775 YY= -42.4959 ZZ= -48.5716 XY= -0.1407 XZ= -0.6503 YZ= -0.0182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9625 YY= 5.5191 ZZ= -0.5566 XY= -0.1407 XZ= -0.6503 YZ= -0.0182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.8878 YYY= 2.0334 ZZZ= 4.9075 XYY= 2.8398 XXY= 1.3838 XXZ= 1.9775 XZZ= 10.4248 YZZ= 0.3423 YYZ= 1.6737 XYZ= -0.0615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.8828 YYYY= -292.9618 ZZZZ= -103.8659 XXXY= -0.7175 XXXZ= -18.9325 YYYX= -1.4187 YYYZ= -0.1237 ZZZX= 12.2202 ZZZY= -0.0356 XXYY= -188.4825 XXZZ= -170.0159 YYZZ= -71.8958 XXYZ= 0.1401 YYXZ= 2.2332 ZZXY= 0.1340 N-N= 3.402201680288D+02 E-N=-1.437830758066D+03 KE= 3.237037318916D+02 Exact polarizability: 98.136 0.007 84.348 -6.505 -0.004 40.839 Approx polarizability: 147.298 -0.003 142.521 -13.440 -0.018 59.610 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103954 -0.000167628 -0.000031974 2 6 -0.000093989 0.000169487 -0.000016319 3 6 0.000116982 0.000249844 0.000021007 4 6 -0.000012418 -0.000172587 -0.000001851 5 6 -0.000150966 0.000165735 0.000056403 6 6 0.000191545 0.000123384 -0.000068947 7 1 0.000177299 -0.000140740 -0.000019889 8 1 -0.000147450 -0.000168441 0.000025884 9 1 -0.000000931 0.000111426 -0.000010457 10 1 0.000142355 -0.000135536 -0.000022258 11 1 -0.000184760 -0.000117840 0.000050782 12 6 0.000075069 0.000426184 0.000065964 13 1 0.000007895 -0.000145983 -0.000147422 14 1 -0.000033480 -0.000151089 0.000103126 15 7 -0.000008520 -0.000271576 0.000021032 16 1 -0.000270089 0.000117350 0.000095661 17 1 0.000295413 0.000108011 -0.000120743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426184 RMS 0.000143622 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 340.2201680288 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) = -326.906119087 A.U. after 9 cycles Convg = 0.3716D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10119851D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 74.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31468 -10.20831 -10.19166 -10.19035 -10.19022 Alpha occ. eigenvalues -- -10.18913 -10.18817 -10.18813 -0.88331 -0.84605 Alpha occ. eigenvalues -- -0.75223 -0.74270 -0.65951 -0.60425 -0.58120 Alpha occ. eigenvalues -- -0.51216 -0.49226 -0.45885 -0.44242 -0.42492 Alpha occ. eigenvalues -- -0.41873 -0.41115 -0.36470 -0.35936 -0.34790 Alpha occ. eigenvalues -- -0.33639 -0.25448 -0.24950 -0.22820 Alpha virt. eigenvalues -- -0.00185 -0.00088 0.08485 0.09947 0.12518 Alpha virt. eigenvalues -- 0.13621 0.15590 0.15603 0.16633 0.18095 Alpha virt. eigenvalues -- 0.19238 0.19606 0.24396 0.26911 0.30605 Alpha virt. eigenvalues -- 0.32390 0.33829 0.34311 0.46473 0.52369 Alpha virt. eigenvalues -- 0.53315 0.54198 0.55018 0.56207 0.57714 Alpha virt. eigenvalues -- 0.59568 0.60006 0.61118 0.61138 0.62874 Alpha virt. eigenvalues -- 0.63084 0.65502 0.67445 0.71783 0.72426 Alpha virt. eigenvalues -- 0.74992 0.76415 0.82332 0.83328 0.84142 Alpha virt. eigenvalues -- 0.84233 0.86444 0.86825 0.91266 0.91494 Alpha virt. eigenvalues -- 0.93207 0.94540 0.95690 0.97426 1.00312 Alpha virt. eigenvalues -- 1.03238 1.05740 1.12249 1.14678 1.17355 Alpha virt. eigenvalues -- 1.19842 1.26157 1.35613 1.39648 1.42129 Alpha virt. eigenvalues -- 1.43991 1.46138 1.48623 1.49804 1.51473 Alpha virt. eigenvalues -- 1.57729 1.68850 1.71675 1.79316 1.80290 Alpha virt. eigenvalues -- 1.83099 1.89266 1.91990 1.97514 2.00673 Alpha virt. eigenvalues -- 2.02028 2.04335 2.05913 2.11302 2.13712 Alpha virt. eigenvalues -- 2.13997 2.15608 2.22730 2.25195 2.26597 Alpha virt. eigenvalues -- 2.31022 2.35484 2.37356 2.44908 2.46359 Alpha virt. eigenvalues -- 2.57308 2.58483 2.66052 2.69153 2.72408 Alpha virt. eigenvalues -- 2.74219 2.74414 2.76838 2.88073 3.04963 Alpha virt. eigenvalues -- 3.40692 3.78414 4.08926 4.11535 4.14146 Alpha virt. eigenvalues -- 4.32936 4.32954 4.41913 4.70141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733391 0.540368 -0.021323 -0.034749 -0.021318 0.540338 2 C 0.540368 4.962927 0.527919 -0.035829 -0.045050 -0.041945 3 C -0.021323 0.527919 4.863572 0.550749 -0.027756 -0.045051 4 C -0.034749 -0.035829 0.550749 4.855752 0.550738 -0.035828 5 C -0.021318 -0.045050 -0.027756 0.550738 4.863560 0.527935 6 C 0.540338 -0.041945 -0.045051 -0.035828 0.527935 4.962948 7 H -0.048148 0.354239 -0.045367 0.004782 0.000408 0.006086 8 H 0.003842 -0.040031 0.356462 -0.043661 0.004602 0.000813 9 H 0.000722 0.004685 -0.043251 0.358326 -0.043250 0.004685 10 H 0.003842 0.000813 0.004602 -0.043660 0.356462 -0.040032 11 H -0.048157 0.006085 0.000408 0.004782 -0.045364 0.354242 12 C 0.341997 -0.050842 0.005731 0.000387 0.005730 -0.050863 13 H -0.041081 -0.004995 0.000106 0.000003 -0.000212 0.004457 14 H -0.041072 0.004455 -0.000212 0.000003 0.000106 -0.004996 15 N -0.069254 -0.002142 -0.000055 0.000017 -0.000054 -0.002143 16 H -0.000638 0.004408 -0.000118 -0.000009 -0.000004 -0.000079 17 H -0.000646 -0.000078 -0.000004 -0.000009 -0.000118 0.004412 7 8 9 10 11 12 1 C -0.048148 0.003842 0.000722 0.003842 -0.048157 0.341997 2 C 0.354239 -0.040031 0.004685 0.000813 0.006085 -0.050842 3 C -0.045367 0.356462 -0.043251 0.004602 0.000408 0.005731 4 C 0.004782 -0.043661 0.358326 -0.043660 0.004782 0.000387 5 C 0.000408 0.004602 -0.043250 0.356462 -0.045364 0.005730 6 C 0.006086 0.000813 0.004685 -0.040032 0.354242 -0.050863 7 H 0.611236 -0.005588 -0.000184 0.000018 -0.000180 -0.008166 8 H -0.005588 0.601084 -0.005588 -0.000188 0.000018 -0.000163 9 H -0.000184 -0.005588 0.602591 -0.005588 -0.000184 0.000007 10 H 0.000018 -0.000188 -0.005588 0.601081 -0.005588 -0.000163 11 H -0.000180 0.000018 -0.000184 -0.005588 0.611245 -0.008163 12 C -0.008166 -0.000163 0.000007 -0.000163 -0.008163 5.018844 13 H 0.005733 -0.000003 0.000000 0.000003 0.000103 0.368485 14 H 0.000103 0.000003 0.000000 -0.000003 0.005727 0.368487 15 N 0.000514 0.000002 0.000000 0.000002 0.000516 0.335524 16 H 0.000792 0.000003 0.000000 0.000000 0.000054 -0.044454 17 H 0.000054 0.000000 0.000000 0.000003 0.000794 -0.044450 13 14 15 16 17 1 C -0.041081 -0.041072 -0.069254 -0.000638 -0.000646 2 C -0.004995 0.004455 -0.002142 0.004408 -0.000078 3 C 0.000106 -0.000212 -0.000055 -0.000118 -0.000004 4 C 0.000003 0.000003 0.000017 -0.000009 -0.000009 5 C -0.000212 0.000106 -0.000054 -0.000004 -0.000118 6 C 0.004457 -0.004996 -0.002143 -0.000079 0.004412 7 H 0.005733 0.000103 0.000514 0.000792 0.000054 8 H -0.000003 0.000003 0.000002 0.000003 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000002 0.000000 0.000003 11 H 0.000103 0.005727 0.000516 0.000054 0.000794 12 C 0.368485 0.368487 0.335524 -0.044454 -0.044450 13 H 0.580243 -0.030897 -0.040820 -0.004429 0.006931 14 H -0.030897 0.580233 -0.040823 0.006931 -0.004430 15 N -0.040820 -0.040823 6.895877 0.307040 0.307045 16 H -0.004429 0.006931 0.307040 0.475852 -0.034331 17 H 0.006931 -0.004430 0.307045 -0.034331 0.475840 Mulliken atomic charges: 1 1 C 0.161886 2 C -0.184987 3 C -0.126413 4 C -0.131793 5 C -0.126417 6 C -0.184979 7 H 0.123668 8 H 0.128393 9 H 0.127032 10 H 0.128395 11 H 0.123663 12 C -0.237930 13 H 0.156373 14 H 0.156386 15 N -0.691247 16 H 0.288982 17 H 0.288988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161886 2 C -0.061320 3 C 0.001981 4 C -0.004761 5 C 0.001978 6 C -0.061316 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.074829 13 H 0.000000 14 H 0.000000 15 N -0.113277 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.033531 2 C -0.053955 3 C 0.007339 4 C -0.040245 5 C 0.007335 6 C -0.053962 7 H 0.013197 8 H 0.008900 9 H 0.012828 10 H 0.008902 11 H 0.013196 12 C 0.425750 13 H -0.043207 14 H -0.043216 15 N -0.496335 16 H 0.133496 17 H 0.133507 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033531 2 C -0.040758 3 C 0.016239 4 C -0.027417 5 C 0.016237 6 C -0.040766 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.339327 13 H 0.000000 14 H 0.000000 15 N -0.229331 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.3005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2960 Y= 0.0005 Z= 0.2994 Tot= 1.3301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0964 YY= -42.4774 ZZ= -48.5663 XY= 0.0011 XZ= -0.7744 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0497 YY= 5.5693 ZZ= -0.5196 XY= 0.0011 XZ= -0.7744 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.6845 YYY= 0.0026 ZZZ= 4.4751 XYY= 2.9319 XXY= 0.0038 XXZ= 1.1000 XZZ= 10.4508 YZZ= 0.0003 YYZ= 1.3878 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.5450 YYYY= -292.8387 ZZZZ= -103.8473 XXXY= 0.0089 XXXZ= -20.0021 YYYX= 0.0058 YYYZ= 0.0014 ZZZX= 11.6671 ZZZY= -0.0021 XXYY= -188.5955 XXZZ= -170.3214 YYZZ= -71.8556 XXYZ= 0.0009 YYXZ= 2.1227 ZZXY= 0.0017 N-N= 3.402201680288D+02 E-N=-1.437826232737D+03 KE= 3.237044504042D+02 Exact polarizability: 98.058 0.001 84.346 -6.495 -0.003 40.829 Approx polarizability: 147.147 0.001 142.520 -13.478 -0.006 59.591 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008321 0.000001032 0.000178732 2 6 0.000099004 -0.000035117 0.000177282 3 6 0.000012483 0.000065311 0.000221873 4 6 0.000093120 -0.000000082 0.000200046 5 6 0.000012499 -0.000065424 0.000221917 6 6 0.000098515 0.000035382 0.000175572 7 1 -0.000051692 0.000033749 -0.000161683 8 1 -0.000029126 -0.000028937 -0.000197096 9 1 -0.000084855 0.000000192 -0.000205287 10 1 -0.000029277 0.000028854 -0.000196962 11 1 -0.000051452 -0.000034235 -0.000161487 12 6 -0.000034246 -0.000000667 -0.000806432 13 1 -0.000008977 0.000233726 0.000026669 14 1 -0.000009134 -0.000233312 0.000027949 15 7 0.000316598 -0.000000415 0.000727241 16 1 -0.000162551 -0.000102236 -0.000114054 17 1 -0.000162587 0.000102179 -0.000114279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806432 RMS 0.000195721 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. 138 basis functions, 260 primitive gaussians, 138 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2201680288 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 138 RedAO= T NBF= 138 NBsUse= 138 1.00D-06 NBFU= 138 The nuclear repulsion energy is now 340.2201680288 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) = -326.906856001 A.U. after 9 cycles Convg = 0.3705D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 138 NOA= 29 NOB= 29 NVA= 109 NVB= 109 **** Warning!!: The largest alpha MO coefficient is 0.10156225D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 74.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31121 -10.21049 -10.19224 -10.19020 -10.19011 Alpha occ. eigenvalues -- -10.18870 -10.18857 -10.18851 -0.88149 -0.84566 Alpha occ. eigenvalues -- -0.75216 -0.74286 -0.66000 -0.60445 -0.58146 Alpha occ. eigenvalues -- -0.51215 -0.49060 -0.45896 -0.44166 -0.42424 Alpha occ. eigenvalues -- -0.41886 -0.41169 -0.36571 -0.35932 -0.34791 Alpha occ. eigenvalues -- -0.33695 -0.25397 -0.24968 -0.22638 Alpha virt. eigenvalues -- -0.00193 -0.00104 0.08669 0.10290 0.12476 Alpha virt. eigenvalues -- 0.13471 0.15570 0.15899 0.16562 0.17815 Alpha virt. eigenvalues -- 0.19229 0.19773 0.24366 0.26840 0.30632 Alpha virt. eigenvalues -- 0.32335 0.33748 0.34236 0.46448 0.52285 Alpha virt. eigenvalues -- 0.53221 0.54172 0.55046 0.56101 0.57678 Alpha virt. eigenvalues -- 0.59554 0.60028 0.61095 0.61350 0.62801 Alpha virt. eigenvalues -- 0.62910 0.65420 0.67533 0.71955 0.72561 Alpha virt. eigenvalues -- 0.75122 0.76410 0.82072 0.83302 0.84087 Alpha virt. eigenvalues -- 0.84305 0.86403 0.86851 0.91214 0.91895 Alpha virt. eigenvalues -- 0.93263 0.94670 0.95562 0.97786 1.00273 Alpha virt. eigenvalues -- 1.03273 1.05765 1.12292 1.14691 1.17349 Alpha virt. eigenvalues -- 1.19792 1.26146 1.35541 1.39607 1.42117 Alpha virt. eigenvalues -- 1.44007 1.46067 1.48589 1.49782 1.51454 Alpha virt. eigenvalues -- 1.57865 1.68928 1.71692 1.79310 1.80270 Alpha virt. eigenvalues -- 1.83052 1.89262 1.91990 1.97495 2.00683 Alpha virt. eigenvalues -- 2.02101 2.04331 2.05902 2.11413 2.13723 Alpha virt. eigenvalues -- 2.13973 2.15601 2.22741 2.25215 2.26548 Alpha virt. eigenvalues -- 2.31006 2.35408 2.37269 2.45193 2.46388 Alpha virt. eigenvalues -- 2.57293 2.58476 2.66034 2.69221 2.72405 Alpha virt. eigenvalues -- 2.74199 2.74400 2.76829 2.88016 3.04937 Alpha virt. eigenvalues -- 3.40677 3.78723 4.08938 4.11520 4.14124 Alpha virt. eigenvalues -- 4.32852 4.32939 4.41827 4.70111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737449 0.540203 -0.021144 -0.034942 -0.021138 0.540172 2 C 0.540203 4.964727 0.527988 -0.035775 -0.045007 -0.042345 3 C -0.021144 0.527988 4.862605 0.550657 -0.027894 -0.045009 4 C -0.034942 -0.035775 0.550657 4.854262 0.550647 -0.035774 5 C -0.021138 -0.045007 -0.027894 0.550647 4.862594 0.528004 6 C 0.540172 -0.042345 -0.045009 -0.035774 0.528004 4.964750 7 H -0.048667 0.353880 -0.045391 0.004809 0.000402 0.006120 8 H 0.003836 -0.040230 0.356806 -0.043114 0.004589 0.000816 9 H 0.000731 0.004640 -0.042775 0.358977 -0.042775 0.004640 10 H 0.003836 0.000816 0.004589 -0.043113 0.356806 -0.040232 11 H -0.048677 0.006119 0.000402 0.004809 -0.045389 0.353882 12 C 0.342701 -0.051403 0.005739 0.000366 0.005738 -0.051424 13 H -0.041478 -0.005470 0.000100 0.000004 -0.000216 0.004687 14 H -0.041470 0.004685 -0.000216 0.000004 0.000100 -0.005472 15 N -0.069984 -0.002059 -0.000055 0.000015 -0.000055 -0.002060 16 H -0.000945 0.004275 -0.000108 -0.000009 -0.000002 -0.000140 17 H -0.000953 -0.000140 -0.000002 -0.000009 -0.000108 0.004280 7 8 9 10 11 12 1 C -0.048667 0.003836 0.000731 0.003836 -0.048677 0.342701 2 C 0.353880 -0.040230 0.004640 0.000816 0.006119 -0.051403 3 C -0.045391 0.356806 -0.042775 0.004589 0.000402 0.005739 4 C 0.004809 -0.043114 0.358977 -0.043113 0.004809 0.000366 5 C 0.000402 0.004589 -0.042775 0.356806 -0.045389 0.005738 6 C 0.006120 0.000816 0.004640 -0.040232 0.353882 -0.051424 7 H 0.614702 -0.005596 -0.000184 0.000018 -0.000181 -0.008433 8 H -0.005596 0.598431 -0.005522 -0.000187 0.000018 -0.000162 9 H -0.000184 -0.005522 0.596673 -0.005522 -0.000184 0.000007 10 H 0.000018 -0.000187 -0.005522 0.598434 -0.005597 -0.000162 11 H -0.000181 0.000018 -0.000184 -0.005597 0.614717 -0.008430 12 C -0.008433 -0.000162 0.000007 -0.000162 -0.008430 5.015564 13 H 0.005885 -0.000003 0.000000 0.000003 0.000106 0.365342 14 H 0.000106 0.000003 0.000000 -0.000003 0.005878 0.365340 15 N 0.000533 0.000002 0.000000 0.000002 0.000535 0.339792 16 H 0.000756 0.000002 0.000000 0.000000 0.000049 -0.043725 17 H 0.000049 0.000000 0.000000 0.000002 0.000758 -0.043722 13 14 15 16 17 1 C -0.041478 -0.041470 -0.069984 -0.000945 -0.000953 2 C -0.005470 0.004685 -0.002059 0.004275 -0.000140 3 C 0.000100 -0.000216 -0.000055 -0.000108 -0.000002 4 C 0.000004 0.000004 0.000015 -0.000009 -0.000009 5 C -0.000216 0.000100 -0.000055 -0.000002 -0.000108 6 C 0.004687 -0.005472 -0.002060 -0.000140 0.004280 7 H 0.005885 0.000106 0.000533 0.000756 0.000049 8 H -0.000003 0.000003 0.000002 0.000002 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000003 -0.000003 0.000002 0.000000 0.000002 11 H 0.000106 0.005878 0.000535 0.000049 0.000758 12 C 0.365342 0.365340 0.339792 -0.043725 -0.043722 13 H 0.598517 -0.033186 -0.041364 -0.004543 0.006949 14 H -0.033186 0.598528 -0.041369 0.006950 -0.004544 15 N -0.041364 -0.041369 6.887035 0.310102 0.310103 16 H -0.004543 0.006950 0.310102 0.463514 -0.033386 17 H 0.006949 -0.004544 0.310103 -0.033386 0.463518 Mulliken atomic charges: 1 1 C 0.160468 2 C -0.184904 3 C -0.126291 4 C -0.131816 5 C -0.126294 6 C -0.184895 7 H 0.121194 8 H 0.130310 9 H 0.131293 10 H 0.130308 11 H 0.121185 12 C -0.233128 13 H 0.144667 14 H 0.144666 15 N -0.691176 16 H 0.297208 17 H 0.297203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160468 2 C -0.063710 3 C 0.004020 4 C -0.000523 5 C 0.004014 6 C -0.063710 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056205 13 H 0.000000 14 H 0.000000 15 N -0.096764 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036093 2 C -0.054586 3 C 0.008255 4 C -0.040638 5 C 0.008251 6 C -0.054593 7 H 0.011238 8 H 0.010451 9 H 0.016383 10 H 0.010449 11 H 0.011234 12 C 0.433289 13 H -0.053412 14 H -0.053433 15 N -0.502213 16 H 0.142709 17 H 0.142709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036093 2 C -0.043348 3 C 0.018706 4 C -0.024254 5 C 0.018700 6 C -0.043359 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.326444 13 H 0.000000 14 H 0.000000 15 N -0.216796 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1018.1545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3585 Y= 0.0004 Z= 0.6918 Tot= 1.5245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8580 YY= -42.5087 ZZ= -48.5771 XY= 0.0012 XZ= -0.5261 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8767 YY= 5.4725 ZZ= -0.5958 XY= 0.0012 XZ= -0.5261 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.0935 YYY= 0.0026 ZZZ= 5.3403 XYY= 2.7424 XXY= 0.0038 XXZ= 2.8556 XZZ= 10.3981 YZZ= 0.0002 YYZ= 1.9594 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1073.2167 YYYY= -293.0210 ZZZZ= -103.8864 XXXY= 0.0094 XXXZ= -17.8618 YYYX= 0.0064 YYYZ= 0.0014 ZZZX= 12.7738 ZZZY= -0.0021 XXYY= -188.3479 XXZZ= -169.7122 YYZZ= -71.9328 XXYZ= 0.0010 YYXZ= 2.3407 ZZXY= 0.0015 N-N= 3.402201680288D+02 E-N=-1.437835764743D+03 KE= 3.237029908866D+02 Exact polarizability: 98.216 0.001 84.344 -6.513 -0.003 40.850 Approx polarizability: 147.455 0.002 142.507 -13.398 -0.006 59.632 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201198 0.000000893 -0.000245330 2 6 -0.000006334 0.000079713 -0.000262452 3 6 -0.000042081 0.000016952 -0.000142990 4 6 -0.000112611 -0.000000091 -0.000200897 5 6 -0.000041944 -0.000017199 -0.000143027 6 6 -0.000006926 -0.000079548 -0.000264127 7 1 0.000035765 -0.000031539 0.000192933 8 1 0.000034073 0.000023262 0.000199754 9 1 0.000081633 0.000000188 0.000186929 10 1 0.000033858 -0.000023224 0.000199908 11 1 0.000036083 0.000031146 0.000193090 12 6 0.000180542 -0.000000179 0.000934957 13 1 -0.000016173 -0.000221291 -0.000080612 14 1 -0.000016117 0.000221898 -0.000080020 15 7 -0.000329654 -0.000000832 -0.000682397 16 1 0.000185889 0.000117428 0.000096992 17 1 0.000185194 -0.000117578 0.000097289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934957 RMS 0.000210606 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= 1 Difference= 1.8602657379D-03 Isotropic polarizability= 74.44 Bohr**3. 1 2 3 1 0.981477D+02 2 0.590179D-03 0.843456D+02 3 -0.650367D+01 -0.262032D-02 0.408385D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3418252460D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.1300020096D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2244243450D-01 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.225709D+03 K= 2 block: 1 2 1 -0.198137D-01 2 -0.362463D+01 0.562591D-02 K= 3 block: 1 2 3 1 -0.420843D+02 2 -0.577533D-02 0.680362D+00 3 0.482869D+01 -0.629199D-02 -0.567107D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.6550 -0.0010 -0.0009 0.0001 10.5795 19.5566 Low frequencies --- 53.9593 137.8011 256.9277 Diagonal vibrational polarizability: 8.8317169 25.1602515 5.8457243 Diagonal vibrational hyperpolarizability: -10.4468514 0.0432577 -17.7074473 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 -- 53.6893 137.7955 256.9264 Red. masses -- 2.4460 4.0771 1.3902 Frc consts -- 0.0042 0.0456 0.0541 IR Inten -- 0.6943 0.3325 35.0759 Raman Activ -- 3.6526 6.2661 1.5894 Depolar (P) -- 0.7500 0.7481 0.7500 Depolar (U) -- 0.8571 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.01 0.00 0.21 0.00 -0.08 0.00 2 6 0.06 0.05 0.08 -0.02 0.00 0.16 -0.04 -0.06 0.01 3 6 0.07 0.00 0.08 -0.07 0.00 -0.06 -0.04 0.01 0.00 4 6 0.00 -0.03 0.00 -0.10 0.00 -0.21 0.00 0.04 0.00 5 6 -0.07 0.00 -0.08 -0.07 0.00 -0.06 0.04 0.01 0.00 6 6 -0.06 0.05 -0.08 -0.02 0.00 0.16 0.04 -0.06 -0.01 7 1 0.11 0.07 0.14 -0.01 0.00 0.22 -0.08 -0.09 0.02 8 1 0.12 -0.03 0.15 -0.08 0.00 -0.14 -0.09 0.03 0.00 9 1 0.00 -0.07 0.00 -0.14 0.00 -0.42 0.00 0.08 0.00 10 1 -0.12 -0.03 -0.15 -0.08 0.00 -0.14 0.09 0.03 0.00 11 1 -0.11 0.07 -0.14 -0.01 0.00 0.22 0.08 -0.09 -0.02 12 6 0.00 0.13 0.00 -0.03 0.00 0.02 0.00 0.06 0.00 13 1 -0.01 0.29 -0.24 -0.14 0.00 -0.04 0.13 0.14 -0.06 14 1 0.01 0.29 0.24 -0.14 0.00 -0.04 -0.13 0.14 0.06 15 7 0.00 -0.22 0.00 0.25 0.00 -0.17 0.00 0.09 0.00 16 1 0.03 -0.40 -0.25 0.40 0.00 -0.11 0.49 -0.28 -0.31 17 1 -0.03 -0.40 0.25 0.40 0.00 -0.11 -0.49 -0.28 0.31 4 5 6 A A A Frequencies -- 324.8849 371.2665 416.5023 Red. masses -- 3.6792 1.5811 2.9715 Frc consts -- 0.2288 0.1284 0.3037 IR Inten -- 2.9487 20.1100 0.1281 Raman Activ -- 0.9201 1.4549 0.0240 Depolar (P) -- 0.2333 0.7500 0.7500 Depolar (U) -- 0.3784 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.09 0.00 0.00 0.00 0.00 2 6 0.09 -0.02 0.17 -0.04 -0.08 0.00 0.04 0.00 0.21 3 6 0.08 -0.01 0.05 -0.05 0.01 0.02 -0.04 0.00 -0.21 4 6 0.05 0.00 -0.20 0.00 0.04 0.00 0.00 0.00 0.00 5 6 0.08 0.01 0.05 0.05 0.01 -0.02 0.04 0.00 0.21 6 6 0.09 0.02 0.17 0.04 -0.08 0.00 -0.04 0.00 -0.21 7 1 0.14 0.00 0.27 -0.09 -0.11 0.00 0.09 0.00 0.44 8 1 0.07 0.00 0.07 -0.10 0.04 0.03 -0.09 0.00 -0.44 9 1 0.00 0.00 -0.44 0.00 0.08 0.00 0.00 0.00 0.00 10 1 0.07 0.00 0.07 0.10 0.04 -0.03 0.09 0.00 0.44 11 1 0.14 0.00 0.27 0.09 -0.11 0.00 -0.09 0.00 -0.44 12 6 -0.07 0.00 -0.16 0.00 0.14 0.00 0.00 0.01 0.00 13 1 -0.05 -0.01 -0.14 0.14 0.36 -0.26 0.01 0.02 -0.01 14 1 -0.05 0.01 -0.14 -0.14 0.36 0.26 -0.01 0.02 0.01 15 7 -0.25 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 -0.40 0.01 -0.10 -0.39 0.21 0.16 -0.04 0.02 0.02 17 1 -0.39 -0.01 -0.10 0.39 0.21 -0.16 0.04 0.02 -0.02 7 8 9 A A A Frequencies -- 496.8630 590.1995 636.0337 Red. masses -- 4.0199 3.4087 6.3346 Frc consts -- 0.5847 0.6996 1.5098 IR Inten -- 1.5834 17.5199 0.0405 Raman Activ -- 3.3912 2.1056 4.5927 Depolar (P) -- 0.3655 0.6707 0.7500 Depolar (U) -- 0.5354 0.8029 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.28 0.18 0.00 0.14 0.00 -0.14 0.00 2 6 0.05 -0.07 -0.02 0.01 0.09 0.08 0.23 -0.20 -0.05 3 6 0.06 -0.07 -0.13 -0.05 0.09 -0.10 0.25 0.24 -0.05 4 6 0.21 0.00 0.13 -0.13 0.00 0.18 0.00 0.14 0.00 5 6 0.06 0.07 -0.13 -0.05 -0.09 -0.10 -0.25 0.24 0.05 6 6 0.05 0.07 -0.02 0.01 -0.09 0.08 -0.23 -0.20 0.05 7 1 0.11 0.00 -0.27 -0.15 0.02 -0.14 0.10 -0.28 -0.02 8 1 -0.07 -0.01 -0.35 0.00 0.03 -0.43 0.11 0.32 -0.02 9 1 0.23 0.00 0.22 -0.13 0.00 0.15 0.00 -0.29 0.00 10 1 -0.07 0.01 -0.35 0.00 -0.03 -0.43 -0.11 0.32 0.02 11 1 0.11 0.00 -0.27 -0.15 -0.02 -0.14 -0.10 -0.28 0.02 12 6 -0.22 0.00 0.06 0.16 0.00 -0.14 0.00 -0.04 0.00 13 1 -0.32 0.00 0.01 0.15 -0.01 -0.13 -0.01 -0.08 0.05 14 1 -0.32 0.00 0.01 0.15 0.01 -0.13 0.01 -0.08 -0.05 15 7 -0.09 0.00 -0.07 -0.07 0.00 0.00 0.00 -0.01 0.00 16 1 -0.01 0.00 -0.04 -0.31 0.02 -0.08 0.02 -0.01 0.01 17 1 -0.01 0.00 -0.04 -0.31 -0.02 -0.08 -0.02 -0.01 -0.01 10 11 12 A A A Frequencies -- 715.7555 766.3151 807.1918 Red. masses -- 1.8180 2.2542 2.7412 Frc consts -- 0.5488 0.7799 1.0523 IR Inten -- 28.3565 27.5498 11.4864 Raman Activ -- 1.1683 6.1926 8.9655 Depolar (P) -- 0.6047 0.1264 0.1188 Depolar (U) -- 0.7536 0.2244 0.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.11 -0.08 0.00 -0.16 0.01 0.00 0.17 2 6 -0.01 0.01 -0.08 -0.02 -0.08 0.09 -0.05 -0.10 -0.03 3 6 0.03 0.01 0.14 -0.05 -0.09 0.01 -0.07 -0.12 0.01 4 6 -0.03 0.00 -0.07 0.10 0.00 0.09 0.07 0.00 -0.10 5 6 0.03 -0.01 0.14 -0.05 0.09 0.01 -0.07 0.12 0.01 6 6 -0.01 -0.01 -0.08 -0.02 0.08 0.09 -0.05 0.10 -0.03 7 1 -0.11 0.01 -0.50 -0.01 -0.05 -0.13 -0.01 -0.08 -0.06 8 1 -0.02 0.01 -0.19 -0.26 -0.02 -0.47 -0.15 -0.04 0.36 9 1 -0.13 0.00 -0.55 -0.01 0.00 -0.49 0.16 0.00 0.38 10 1 -0.02 -0.01 -0.19 -0.26 0.02 -0.47 -0.15 0.04 0.36 11 1 -0.11 -0.01 -0.50 -0.01 0.05 -0.13 -0.01 0.08 -0.06 12 6 0.00 0.00 0.00 0.07 0.00 -0.04 0.16 0.00 -0.12 13 1 -0.02 -0.01 -0.01 0.14 0.00 -0.01 0.14 -0.01 -0.11 14 1 -0.02 0.01 -0.01 0.14 0.00 -0.01 0.14 0.01 -0.11 15 7 -0.01 0.00 0.00 0.05 0.00 0.04 0.05 0.00 0.04 16 1 -0.04 0.00 -0.01 -0.01 0.00 0.03 -0.37 0.04 -0.06 17 1 -0.04 0.00 -0.01 -0.01 0.00 0.03 -0.37 -0.04 -0.06 13 14 15 A A A Frequencies -- 860.1135 890.4204 921.8085 Red. masses -- 1.2484 1.3080 1.3703 Frc consts -- 0.5442 0.6110 0.6861 IR Inten -- 0.0224 1.2460 12.1090 Raman Activ -- 5.7763 0.8704 1.0965 Depolar (P) -- 0.7500 0.7500 0.7494 Depolar (U) -- 0.8571 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.06 2 6 0.01 -0.01 0.08 0.00 0.04 0.01 -0.02 0.00 -0.09 3 6 0.01 0.00 0.07 0.02 0.01 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.10 5 6 -0.01 0.00 -0.07 -0.02 0.01 -0.01 0.00 0.00 0.01 6 6 -0.01 -0.01 -0.08 0.00 0.04 -0.01 -0.02 0.00 -0.09 7 1 -0.10 0.00 -0.50 0.00 0.05 -0.06 0.10 0.00 0.52 8 1 -0.10 0.00 -0.46 0.05 -0.01 -0.10 -0.01 0.00 -0.02 9 1 0.00 0.01 0.00 0.00 -0.06 0.00 -0.11 0.00 -0.57 10 1 0.10 0.00 0.46 -0.05 -0.01 0.10 -0.01 0.00 -0.02 11 1 0.10 0.00 0.50 0.00 0.05 0.06 0.10 0.00 0.52 12 6 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 0.00 -0.02 13 1 -0.02 -0.03 0.07 0.18 0.23 -0.47 -0.04 0.00 -0.03 14 1 0.02 -0.03 -0.07 -0.18 0.23 0.47 -0.04 0.00 -0.03 15 7 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.01 16 1 -0.04 -0.02 -0.04 0.27 0.11 0.27 -0.18 0.03 -0.03 17 1 0.04 -0.02 0.04 -0.27 0.11 -0.27 -0.18 -0.03 -0.03 16 17 18 A A A Frequencies -- 941.2089 964.9217 994.1639 Red. masses -- 2.3098 1.3505 1.2437 Frc consts -- 1.2056 0.7408 0.7242 IR Inten -- 220.5606 0.0238 0.0928 Raman Activ -- 3.6502 0.0152 0.1541 Depolar (P) -- 0.5371 0.7500 0.7299 Depolar (U) -- 0.6989 0.8571 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 -0.02 0.00 -0.08 -0.01 0.00 -0.03 3 6 -0.04 -0.05 0.01 0.02 0.00 0.09 0.01 0.00 0.08 4 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.08 5 6 -0.04 0.05 0.01 -0.02 0.00 -0.09 0.01 0.00 0.08 6 6 -0.01 0.02 -0.03 0.02 0.00 0.08 -0.01 0.00 -0.03 7 1 0.02 -0.03 0.14 0.09 -0.01 0.46 0.05 0.00 0.27 8 1 -0.08 -0.03 0.02 -0.10 0.00 -0.50 -0.10 0.00 -0.50 9 1 -0.01 0.00 -0.12 0.00 0.00 0.00 0.11 0.00 0.54 10 1 -0.08 0.03 0.02 0.10 0.00 0.50 -0.10 0.00 -0.50 11 1 0.02 0.03 0.14 -0.09 -0.01 -0.46 0.05 0.00 0.27 12 6 0.16 0.00 0.07 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.21 0.01 0.07 -0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.21 -0.01 0.07 0.01 -0.01 -0.02 0.00 0.00 0.00 15 7 -0.22 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.59 -0.12 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 17 1 0.59 0.12 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1018.0303 1057.6038 1098.2495 Red. masses -- 6.2573 2.2433 2.4281 Frc consts -- 3.8209 1.4784 1.7255 IR Inten -- 0.0263 0.1173 32.3891 Raman Activ -- 22.3984 11.1899 9.1603 Depolar (P) -- 0.0994 0.0991 0.3647 Depolar (U) -- 0.1808 0.1802 0.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 0.00 0.02 0.01 0.00 -0.06 2 6 -0.18 0.36 0.04 -0.06 -0.06 0.01 0.01 -0.01 0.01 3 6 -0.03 -0.06 0.00 0.03 0.19 0.00 -0.01 0.00 0.00 4 6 0.37 0.00 -0.07 0.15 0.00 -0.03 0.01 0.00 0.00 5 6 -0.03 0.06 0.00 0.03 -0.19 0.00 -0.01 0.00 0.00 6 6 -0.18 -0.36 0.04 -0.06 0.06 0.01 0.00 0.01 0.01 7 1 -0.14 0.40 0.01 -0.35 -0.23 0.08 -0.03 -0.02 -0.05 8 1 0.02 -0.07 0.00 -0.30 0.39 0.06 -0.04 0.02 0.00 9 1 0.38 0.00 -0.08 0.16 0.00 -0.04 0.01 0.00 0.00 10 1 0.02 0.07 0.00 -0.30 -0.39 0.06 -0.04 -0.02 0.00 11 1 -0.14 -0.40 0.01 -0.35 0.23 0.08 -0.04 0.02 -0.05 12 6 0.01 0.00 0.00 0.03 0.00 -0.01 0.09 0.00 0.27 13 1 -0.02 -0.01 -0.01 0.04 0.00 -0.01 0.03 0.01 0.22 14 1 -0.02 0.01 -0.01 0.04 0.00 -0.01 0.04 -0.01 0.22 15 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.19 16 1 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.55 0.10 -0.25 17 1 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.55 -0.10 -0.26 22 23 24 A A A Frequencies -- 1101.3410 1172.3362 1192.5688 Red. masses -- 1.5384 1.1831 1.0977 Frc consts -- 1.0994 0.9581 0.9199 IR Inten -- 1.7048 2.6158 0.0049 Raman Activ -- 0.2956 1.1569 5.8500 Depolar (P) -- 0.7495 0.7500 0.7500 Depolar (U) -- 0.8568 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 2 6 0.09 -0.06 -0.02 0.05 0.03 -0.01 0.00 0.00 0.00 3 6 -0.05 -0.06 0.01 -0.02 0.00 0.01 0.04 -0.02 -0.01 4 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.07 0.00 5 6 0.05 -0.06 -0.01 0.02 0.00 -0.01 -0.04 -0.02 0.01 6 6 -0.09 -0.06 0.02 -0.05 0.03 0.01 0.00 0.00 0.00 7 1 0.37 0.10 -0.08 0.27 0.16 -0.05 -0.11 -0.07 0.02 8 1 -0.27 0.06 0.05 -0.08 0.03 0.02 0.41 -0.24 -0.08 9 1 0.00 0.51 0.00 0.00 0.12 0.00 0.00 0.69 0.00 10 1 0.27 0.06 -0.05 0.08 0.03 -0.02 -0.41 -0.24 0.08 11 1 -0.37 0.10 0.08 -0.27 0.16 0.05 0.11 -0.07 -0.02 12 6 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 13 1 -0.22 0.00 -0.10 0.50 0.03 0.08 0.06 0.00 0.01 14 1 0.22 0.00 0.10 -0.50 0.03 -0.08 -0.06 0.00 -0.01 15 7 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 16 1 0.16 0.05 0.15 -0.25 -0.07 -0.24 -0.03 -0.01 -0.03 17 1 -0.16 0.05 -0.15 0.25 -0.07 0.24 0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1212.8871 1226.9112 1356.2921 Red. masses -- 1.1455 3.1202 3.8333 Frc consts -- 0.9929 2.7673 4.1546 IR Inten -- 0.3298 4.5971 0.0703 Raman Activ -- 6.7332 15.3623 0.0534 Depolar (P) -- 0.7121 0.1068 0.7500 Depolar (U) -- 0.8318 0.1930 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.36 0.00 -0.09 0.00 0.29 0.00 2 6 0.05 0.03 -0.01 0.05 -0.01 -0.01 -0.12 -0.09 0.02 3 6 -0.05 0.02 0.01 -0.08 -0.08 0.02 0.17 -0.12 -0.03 4 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.16 0.00 5 6 -0.05 -0.02 0.01 -0.08 0.08 0.02 -0.17 -0.12 0.03 6 6 0.05 -0.03 -0.01 0.05 0.01 -0.01 0.12 -0.09 -0.02 7 1 0.42 0.24 -0.08 -0.37 -0.27 0.07 -0.16 -0.11 0.03 8 1 -0.43 0.25 0.09 -0.30 0.04 0.06 -0.36 0.19 0.08 9 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 10 1 -0.43 -0.25 0.09 -0.30 -0.04 0.06 0.36 0.19 -0.08 11 1 0.42 -0.24 -0.08 -0.37 0.27 0.07 0.16 -0.11 -0.03 12 6 -0.01 0.00 0.00 -0.16 0.00 0.03 0.00 -0.11 0.00 13 1 -0.01 0.00 -0.01 -0.30 -0.01 -0.02 0.21 0.05 -0.14 14 1 -0.01 0.00 -0.01 -0.30 0.01 -0.02 -0.21 0.05 0.13 15 7 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.05 0.00 16 1 0.00 0.00 0.00 0.02 0.01 0.04 -0.21 -0.05 -0.23 17 1 0.00 0.00 0.00 0.02 -0.01 0.04 0.21 -0.05 0.23 28 29 30 A A A Frequencies -- 1366.1128 1385.8963 1409.2175 Red. masses -- 1.5053 1.2700 1.1939 Frc consts -- 1.6552 1.4372 1.3969 IR Inten -- 0.1424 20.6088 1.0156 Raman Activ -- 1.4915 12.9638 9.0690 Depolar (P) -- 0.7500 0.4908 0.7500 Depolar (U) -- 0.8571 0.6585 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 2 6 -0.11 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.03 0.00 -0.01 0.01 0.00 0.00 0.03 -0.02 -0.01 4 6 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.02 0.01 6 6 0.11 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.47 0.29 -0.09 0.01 0.00 -0.02 -0.08 -0.04 0.01 8 1 0.26 -0.13 -0.05 0.02 0.00 0.00 -0.11 0.07 0.02 9 1 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.10 0.00 10 1 -0.26 -0.13 0.05 0.01 0.00 0.00 0.11 0.07 -0.02 11 1 -0.47 0.29 0.09 0.01 0.00 -0.02 0.08 -0.04 -0.01 12 6 0.00 0.04 0.00 0.14 0.00 0.05 0.00 0.08 0.00 13 1 -0.01 -0.02 0.08 -0.61 0.01 -0.34 0.40 -0.02 0.34 14 1 0.01 -0.02 -0.08 -0.61 -0.01 -0.34 -0.40 -0.02 -0.34 15 7 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 -0.08 0.00 16 1 0.07 0.02 0.09 0.03 -0.05 -0.04 0.26 0.07 0.33 17 1 -0.07 0.02 -0.09 0.03 0.05 -0.04 -0.26 0.07 -0.33 31 32 33 A A A Frequencies -- 1501.8617 1514.4054 1544.4763 Red. masses -- 2.1707 1.1034 2.1371 Frc consts -- 2.8847 1.4910 3.0036 IR Inten -- 6.3292 2.4598 5.9584 Raman Activ -- 0.2613 15.1668 0.8496 Depolar (P) -- 0.7500 0.7492 0.7207 Depolar (U) -- 0.8571 0.8566 0.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.02 0.00 0.00 0.13 0.00 -0.03 2 6 0.09 -0.05 -0.02 -0.01 -0.01 0.00 -0.07 -0.10 0.01 3 6 -0.13 -0.01 0.03 -0.01 0.01 0.00 -0.11 0.10 0.02 4 6 0.00 0.13 0.00 0.01 0.00 0.00 0.10 0.00 -0.02 5 6 0.13 -0.01 -0.03 -0.01 -0.01 0.00 -0.11 -0.10 0.02 6 6 -0.09 -0.05 0.02 -0.01 0.01 0.00 -0.07 0.10 0.01 7 1 -0.14 -0.20 0.03 0.03 0.02 -0.01 0.41 0.16 -0.08 8 1 0.27 -0.27 -0.05 0.04 -0.02 -0.01 0.42 -0.19 -0.08 9 1 0.00 -0.62 0.00 0.01 0.00 0.00 0.12 0.00 -0.02 10 1 -0.27 -0.27 0.05 0.04 0.02 -0.01 0.42 0.19 -0.08 11 1 0.14 -0.20 -0.03 0.03 -0.02 -0.01 0.41 -0.16 -0.08 12 6 0.00 -0.03 0.00 -0.05 0.00 0.07 -0.01 0.00 -0.01 13 1 0.20 0.02 0.04 0.24 0.45 -0.48 -0.09 -0.09 0.09 14 1 -0.20 0.02 -0.04 0.24 -0.45 -0.48 -0.09 0.09 0.09 15 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.02 -0.01 0.02 0.02 0.01 0.00 0.01 17 1 -0.02 0.00 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1643.3502 1663.2460 1705.6343 Red. masses -- 5.4312 5.5346 1.0844 Frc consts -- 8.6419 9.0208 1.8587 IR Inten -- 0.5462 1.8091 18.8256 Raman Activ -- 7.7348 33.9128 8.7809 Depolar (P) -- 0.7500 0.5908 0.7325 Depolar (U) -- 0.8571 0.7428 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.30 0.00 0.21 0.00 -0.04 0.00 0.00 0.00 2 6 0.10 0.19 -0.02 -0.29 -0.08 0.06 0.00 0.00 0.00 3 6 0.07 -0.20 -0.01 0.27 -0.07 -0.05 0.00 0.00 0.00 4 6 0.00 0.36 0.00 -0.14 0.00 0.03 0.00 0.00 0.00 5 6 -0.07 -0.20 0.01 0.27 0.07 -0.05 0.00 0.00 0.00 6 6 -0.10 0.19 0.02 -0.29 0.08 0.06 0.00 0.00 0.00 7 1 -0.29 -0.03 0.06 0.30 0.27 -0.06 -0.01 0.00 0.00 8 1 -0.24 -0.05 0.05 -0.24 0.24 0.05 0.00 0.00 0.00 9 1 0.00 -0.49 0.00 -0.15 0.00 0.03 0.00 0.00 0.00 10 1 0.24 -0.05 -0.05 -0.24 -0.24 0.05 0.00 0.00 0.00 11 1 0.29 -0.03 -0.06 0.30 -0.27 -0.06 -0.01 0.00 0.00 12 6 0.00 0.03 0.00 -0.02 0.00 0.01 0.03 0.00 -0.01 13 1 -0.17 -0.02 -0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.03 14 1 0.17 -0.02 0.01 -0.03 0.00 0.01 -0.05 0.01 -0.03 15 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 16 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 0.41 0.57 17 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.41 0.57 37 38 39 A A A Frequencies -- 3054.2086 3096.1107 3167.5929 Red. masses -- 1.0596 1.1064 1.0867 Frc consts -- 5.8234 6.2489 6.4241 IR Inten -- 42.4357 21.8895 11.5352 Raman Activ -- 99.6171 62.8522 30.5057 Depolar (P) -- 0.0862 0.7500 0.1176 Depolar (U) -- 0.1587 0.8571 0.2105 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 7 1 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.30 0.53 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.26 0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.27 0.03 11 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.31 -0.55 0.07 12 6 0.03 0.00 -0.06 0.00 0.09 0.00 0.00 0.00 0.00 13 1 -0.18 0.57 0.37 0.19 -0.56 -0.38 -0.01 0.01 0.01 14 1 -0.18 -0.57 0.37 -0.19 -0.56 0.38 -0.01 -0.01 0.01 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3168.1551 3185.1883 3194.5904 Red. masses -- 1.0878 1.0886 1.0933 Frc consts -- 6.4330 6.5073 6.5740 IR Inten -- 10.6108 3.4897 40.9996 Raman Activ -- 82.1691 119.6163 45.4688 Depolar (P) -- 0.7499 0.5026 0.7500 Depolar (U) -- 0.8571 0.6690 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 6 0.03 -0.05 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 3 6 0.01 0.02 0.00 0.02 0.03 0.00 0.03 0.05 -0.01 4 6 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.03 0.05 0.01 6 6 -0.03 -0.05 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 7 1 -0.33 0.59 0.07 0.14 -0.26 -0.03 0.11 -0.19 -0.02 8 1 -0.11 -0.20 0.02 -0.21 -0.37 0.04 -0.33 -0.58 0.06 9 1 0.00 0.00 0.00 0.66 0.00 -0.13 0.00 0.01 0.00 10 1 0.10 -0.19 -0.02 -0.21 0.37 0.04 0.33 -0.58 -0.06 11 1 0.32 0.57 -0.07 0.14 0.26 -0.03 -0.11 -0.19 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3207.7727 3448.9616 3532.1382 Red. masses -- 1.0976 1.0498 1.0917 Frc consts -- 6.6544 7.3575 8.0250 IR Inten -- 22.3845 1.4821 0.4195 Raman Activ -- 261.2020 75.8650 43.1097 Depolar (P) -- 0.1093 0.0947 0.7500 Depolar (U) -- 0.1970 0.1730 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 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.41 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.70 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 -0.41 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 15 7 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 0.08 0.00 16 1 0.00 0.00 0.00 0.14 0.58 -0.37 -0.17 -0.56 0.39 17 1 0.00 0.00 0.00 0.14 -0.58 -0.37 0.17 -0.56 -0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 107.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.032221244.243751502.84710 X 0.99999 0.00000 -0.00411 Y 0.00000 1.00000 0.00000 Z 0.00411 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22037 0.06961 0.05763 Rotational constants (GHZ): 4.59184 1.45047 1.20088 Zero-point vibrational energy 385025.3 (Joules/Mol) 92.02325 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.25 198.26 369.66 467.44 534.17 (Kelvin) 599.25 714.87 849.16 915.11 1029.81 1102.56 1161.37 1237.51 1281.11 1326.28 1354.19 1388.31 1430.38 1464.72 1521.65 1580.13 1584.58 1686.73 1715.84 1745.07 1765.25 1951.40 1965.53 1993.99 2027.55 2160.84 2178.89 2222.15 2364.41 2393.04 2454.02 4394.32 4454.61 4557.45 4558.26 4582.77 4596.30 4615.26 4962.28 5081.95 Zero-point correction= 0.146648 (Hartree/Particle) Thermal correction to Energy= 0.153805 Thermal correction to Enthalpy= 0.154749 Thermal correction to Gibbs Free Energy= 0.114812 Sum of electronic and zero-point Energies= -326.759766 Sum of electronic and thermal Energies= -326.752610 Sum of electronic and thermal Enthalpies= -326.751666 Sum of electronic and thermal Free Energies= -326.791603 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.514 27.239 84.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.922 Rotational 0.889 2.981 28.088 Vibrational 94.736 21.277 16.046 Vibration 1 0.596 1.976 4.677 Vibration 2 0.614 1.916 2.834 Vibration 3 0.667 1.751 1.683 Vibration 4 0.709 1.626 1.285 Vibration 5 0.743 1.531 1.075 Vibration 6 0.780 1.434 0.904 Vibration 7 0.852 1.257 0.666 Vibration 8 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.155050D-52 -52.809529 -121.598434 Total V=0 0.440457D+15 14.643903 33.718833 Vib (Bot) 0.116017D-65 -65.935478 -151.822048 Vib (Bot) 1 0.384893D+01 0.585340 1.347796 Vib (Bot) 2 0.147650D+01 0.169235 0.389677 Vib (Bot) 3 0.757119D+00 -0.120836 -0.278235 Vib (Bot) 4 0.576914D+00 -0.238889 -0.550062 Vib (Bot) 5 0.489949D+00 -0.309849 -0.713455 Vib (Bot) 6 0.422705D+00 -0.373963 -0.861081 Vib (Bot) 7 0.331701D+00 -0.479253 -1.103520 Vib (Bot) 8 0.255545D+00 -0.592532 -1.364355 Vib (V=0) 0.329575D+02 1.517954 3.495219 Vib (V=0) 1 0.438127D+01 0.641600 1.477340 Vib (V=0) 2 0.205887D+01 0.313628 0.722156 Vib (V=0) 3 0.140732D+01 0.148393 0.341687 Vib (V=0) 4 0.126343D+01 0.101552 0.233833 Vib (V=0) 5 0.120004D+01 0.079194 0.182351 Vib (V=0) 6 0.115474D+01 0.062483 0.143872 Vib (V=0) 7 0.110002D+01 0.041401 0.095330 Vib (V=0) 8 0.106152D+01 0.025928 0.059701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.435490D+08 7.638978 17.589397 Rotational 0.306881D+06 5.486971 12.634217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048273 0.000084966 0.000049834 2 6 -0.000046933 -0.000034507 0.000031904 3 6 -0.000024831 0.000039679 -0.000034783 4 6 0.000004724 0.000007955 0.000004191 5 6 0.000046912 -0.000002128 -0.000034765 6 6 -0.000006884 -0.000057550 0.000033686 7 1 0.000004153 0.000010629 -0.000014570 8 1 0.000000529 -0.000003355 -0.000001312 9 1 -0.000000933 -0.000001218 0.000010454 10 1 -0.000003053 -0.000001032 -0.000001422 11 1 0.000007455 0.000008431 -0.000014795 12 6 -0.000031794 -0.000055564 -0.000073357 13 1 -0.000003330 0.000013442 0.000022645 14 1 0.000012991 0.000004217 0.000021731 15 7 0.000009048 0.000014286 -0.000024607 16 1 -0.000018167 -0.000008524 0.000012568 17 1 0.000001839 -0.000019728 0.000012598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084966 RMS 0.000028535 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000048( 1) 0.000085( 18) 0.000050( 35) 2 C -0.000047( 2) -0.000035( 19) 0.000032( 36) 3 C -0.000025( 3) 0.000040( 20) -0.000035( 37) 4 C 0.000005( 4) 0.000008( 21) 0.000004( 38) 5 C 0.000047( 5) -0.000002( 22) -0.000035( 39) 6 C -0.000007( 6) -0.000058( 23) 0.000034( 40) 7 H 0.000004( 7) 0.000011( 24) -0.000015( 41) 8 H 0.000001( 8) -0.000003( 25) -0.000001( 42) 9 H -0.000001( 9) -0.000001( 26) 0.000010( 43) 10 H -0.000003( 10) -0.000001( 27) -0.000001( 44) 11 H 0.000007( 11) 0.000008( 28) -0.000015( 45) 12 C -0.000032( 12) -0.000056( 29) -0.000073( 46) 13 H -0.000003( 13) 0.000013( 30) 0.000023( 47) 14 H 0.000013( 14) 0.000004( 31) 0.000022( 48) 15 N 0.000009( 15) 0.000014( 32) -0.000025( 49) 16 H -0.000018( 16) -0.000009( 33) 0.000013( 50) 17 H 0.000002( 17) -0.000020( 34) 0.000013( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000084966 RMS 0.000028535 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 --- 0.00027 0.00284 0.00397 0.01041 0.01189 Eigenvalues --- 0.01499 0.02652 0.03091 0.04088 0.04253 Eigenvalues --- 0.05312 0.05430 0.05896 0.07049 0.07076 Eigenvalues --- 0.08030 0.08311 0.08589 0.10309 0.11867 Eigenvalues --- 0.13784 0.15102 0.15908 0.18379 0.18656 Eigenvalues --- 0.19708 0.22308 0.22788 0.29199 0.33286 Eigenvalues --- 0.40464 0.47426 0.57859 0.68009 0.69992 Eigenvalues --- 0.79330 0.82371 0.84279 0.90946 0.99078 Eigenvalues --- 1.00730 1.09038 1.11442 1.27593 1.27849 Angle between quadratic step and forces= 76.95 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000024 0.000036 0.000003 0.000007 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.47901 0.00005 0.00000 -0.00011 -0.00010 -0.47911 Y1 -0.82402 0.00008 0.00000 0.00018 0.00021 -0.82381 Z1 0.43433 0.00005 0.00000 0.00032 0.00036 0.43469 X2 2.16970 -0.00005 0.00000 -0.00020 -0.00019 2.16951 Y2 -0.79351 -0.00003 0.00000 0.00008 0.00011 -0.79340 Z2 0.43211 0.00003 0.00000 -0.00013 -0.00011 0.43201 X3 3.50035 -0.00002 0.00000 -0.00011 -0.00012 3.50023 Y3 1.48313 0.00004 0.00000 0.00009 0.00013 1.48326 Z3 0.41139 -0.00003 0.00000 -0.00040 -0.00039 0.41100 X4 2.19562 0.00000 0.00000 0.00013 0.00011 2.19572 Y4 3.77667 0.00001 0.00000 0.00017 0.00021 3.77688 Z4 0.39693 0.00000 0.00000 0.00023 0.00025 0.39717 X5 -0.44309 0.00005 0.00000 0.00018 0.00017 -0.44292 Y5 3.77564 0.00000 0.00000 0.00013 0.00015 3.77579 Z5 0.40970 -0.00003 0.00000 0.00021 0.00025 0.40995 X6 -1.76310 -0.00001 0.00000 0.00003 0.00003 -1.76307 Y6 1.49283 -0.00006 0.00000 0.00015 0.00016 1.49299 Z6 0.43043 0.00003 0.00000 0.00049 0.00053 0.43096 X7 3.19894 0.00000 0.00000 -0.00008 -0.00006 3.19888 Y7 -2.57475 0.00001 0.00000 0.00016 0.00020 -2.57456 Z7 0.45995 -0.00001 0.00000 -0.00111 -0.00110 0.45886 X8 5.55458 0.00000 0.00000 -0.00011 -0.00011 5.55447 Y8 1.46762 0.00000 0.00000 -0.00014 -0.00009 1.46754 Z8 0.41907 0.00000 0.00000 -0.00078 -0.00079 0.41829 X9 3.22777 0.00000 0.00000 0.00019 0.00016 3.22793 Y9 5.55210 0.00000 0.00000 0.00013 0.00017 5.55227 Z9 0.38785 0.00001 0.00000 0.00067 0.00069 0.38853 X10 -1.47301 0.00000 0.00000 0.00013 0.00010 -1.47291 Y10 5.55311 0.00000 0.00000 0.00011 0.00012 5.55323 Z10 0.41608 0.00000 0.00000 0.00029 0.00034 0.41642 X11 -3.82029 0.00001 0.00000 0.00005 0.00005 -3.82025 Y11 1.50589 0.00001 0.00000 0.00044 0.00044 1.50634 Z11 0.45697 -0.00001 0.00000 -0.00004 0.00002 0.45699 X12 -1.92089 -0.00003 0.00000 -0.00032 -0.00030 -1.92119 Y12 -3.30425 -0.00006 0.00000 0.00002 0.00003 -3.30422 Z12 0.33576 -0.00007 0.00000 -0.00023 -0.00018 0.33558 X13 -0.85355 0.00000 0.00000 -0.00071 -0.00067 -0.85423 Y13 -4.77664 0.00001 0.00000 0.00034 0.00036 -4.77627 Z13 1.32882 0.00002 0.00000 0.00068 0.00073 1.32954 X14 -3.72840 0.00001 0.00000 -0.00041 -0.00038 -3.72878 Y14 -3.10540 0.00000 0.00000 0.00039 0.00039 -3.10501 Z14 1.32908 0.00002 0.00000 -0.00046 -0.00040 1.32868 X15 -2.48070 0.00001 0.00000 0.00034 0.00035 -2.48035 Y15 -4.26683 0.00001 0.00000 -0.00048 -0.00047 -4.26730 Z15 -2.21830 -0.00002 0.00000 -0.00005 0.00000 -2.21831 X16 -0.82547 -0.00002 0.00000 0.00044 0.00044 -0.82502 Y16 -4.46596 -0.00001 0.00000 -0.00128 -0.00126 -4.46721 Z16 -3.18695 0.00001 0.00000 0.00041 0.00045 -3.18650 X17 -3.47315 0.00000 0.00000 0.00055 0.00054 -3.47261 Y17 -2.92703 -0.00002 0.00000 -0.00089 -0.00089 -2.92791 Z17 -3.18665 0.00001 0.00000 -0.00071 -0.00065 -3.18730 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-7.061875D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H9N1|PCUSER|18-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Benzylamine||0,1|C,-0.2534803738, -0.4360503976,0.2298360783|C,1.1481579552,-0.4199098472,0.2286638486|C ,1.8523037444,0.7848375018,0.2176985312|C,1.161870123,1.9985282596,0.2 100445348|C,-0.2344713946,1.9979820426,0.2168060559|C,-0.9329918613,0. 789970475,0.2277715522|H,1.6928038607,-1.3625011269,0.2433975953|H,2.9 393575202,0.7766332205,0.2217625249|H,1.7080612193,2.9380448039,0.2052 402216|H,-0.7794817676,2.9385786231,0.2201800066|H,-2.0216116895,0.796 8850907,0.2418189067|C,-1.0164911737,-1.7485357348,0.1776788402|H,-0.4 516807486,-2.5276877705,0.7031800765|H,-1.9729821672,-1.6433088605,0.7 033163923|N,-1.3127310266,-2.2579114262,-1.1738758069|H,-0.4368181218, -2.363282663,-1.6864618045|H,-1.8379130353,-1.5489151303,-1.6862999183 ||Version=x86-Win32-G03RevB.04|State=1-A|HF=-326.9064146|RMSD=2.928e-0 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File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 07:05:12 2010.