Entering Gaussian System, Link 0=g03 Input=c00011.gjf Output=c00011.log Initial command: l1.exe .\gxx.inp c00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- m-Aminophenol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88972 -0.88708 -0.00009 C 0.50544 -0.85019 -0.00029 C 1.18251 0.38302 -0.00008 C 0.42908 1.57162 0.00033 C -0.9626 1.50899 0.00053 C -1.6415 0.29234 0.00032 O -1.57974 -2.0712 -0.00028 N 2.56068 0.42253 -0.00027 H -0.94365 -2.80291 -0.00065 H 1.07489 -1.77936 -0.00059 H 3.10859 -0.42095 -0.0007 H 3.05213 1.30016 -0.00014 H 0.93832 2.53212 0.00049 H -1.53202 2.43508 0.00086 H -2.72442 0.23558 0.00047 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 -0.889724 -0.887075 -0.000094 2 6 0 0.505441 -0.850191 -0.000290 3 6 0 1.182506 0.383018 -0.000079 4 6 0 0.429084 1.571619 0.000335 5 6 0 -0.962596 1.508991 0.000535 6 6 0 -1.641500 0.292340 0.000324 7 8 0 -1.579736 -2.071202 -0.000282 8 7 0 2.560684 0.422525 -0.000266 9 1 0 -0.943654 -2.802906 -0.000651 10 1 0 1.074892 -1.779360 -0.000594 11 1 0 3.108589 -0.420947 -0.000699 12 1 0 3.052132 1.300163 -0.000140 13 1 0 0.938315 2.532115 0.000495 14 1 0 -1.532024 2.435081 0.000856 15 1 0 -2.724419 0.235580 0.000469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395653 0.000000 3 C 2.430489 1.406848 0.000000 4 C 2.790060 2.423013 1.407273 0.000000 5 C 2.397174 2.778645 2.422660 1.393089 0.000000 6 C 1.398637 2.432022 2.825462 2.433900 1.393251 7 O 1.370500 2.416367 3.695020 4.159988 3.632993 8 N 3.690579 2.417401 1.378744 2.421598 3.686992 9 H 1.916589 2.431660 3.830231 4.584853 4.311938 10 H 2.157751 1.089785 2.165054 3.412643 3.868412 11 H 4.025393 2.638300 2.087141 3.339172 4.505465 12 H 4.508020 3.333115 2.082463 2.637057 4.020156 13 H 3.877189 3.409894 2.162926 1.087139 2.158761 14 H 3.383678 3.865783 3.402887 2.142782 1.087149 15 H 2.150920 3.407476 3.909706 3.424847 2.173843 6 7 8 9 10 6 C 0.000000 7 O 2.364349 0.000000 8 N 4.204200 4.833399 0.000000 9 H 3.172938 0.969531 4.762750 0.000000 10 H 3.416244 2.670621 2.656290 2.263221 0.000000 11 H 4.803345 4.970285 1.005806 4.700468 2.445651 12 H 4.800613 5.728900 1.005867 5.727257 3.659637 13 H 3.416437 5.247010 2.661288 5.657231 4.313638 14 H 2.145536 4.506536 4.560773 5.270929 4.955555 15 H 1.084406 2.575178 5.288408 3.521863 4.300552 11 12 13 14 15 11 H 0.000000 12 H 1.722036 0.000000 13 H 3.664788 2.446615 0.000000 14 H 5.449054 4.722555 2.472245 0.000000 15 H 5.869839 5.873830 4.323158 2.501922 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218203 -0.307397 0.000094 2 6 0 0.000359 -0.989088 0.000290 3 6 0 -1.212076 -0.275490 0.000079 4 6 0 -1.172363 1.131222 -0.000335 5 6 0 0.055649 1.789007 -0.000535 6 6 0 1.261198 1.090580 -0.000324 7 8 0 2.416667 -0.972194 0.000282 8 7 0 -2.416663 -0.946242 0.000266 9 1 0 2.244170 -1.926256 0.000651 10 1 0 -0.013906 -2.078779 0.000594 11 1 0 -2.456231 -1.951269 0.000699 12 1 0 -3.287767 -0.443305 0.000140 13 1 0 -2.101119 1.696273 -0.000495 14 1 0 0.071469 2.876041 -0.000856 15 1 0 2.220865 1.595530 -0.000469 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7331853 1.8201343 1.2235742 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.302070979111 -0.580895298614 0.000177140088 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.302070979111 -0.580895298614 0.000177140088 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.302070979111 -0.580895298614 0.000177140088 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.302070979111 -0.580895298614 0.000177140088 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000678667701 -1.869104971333 0.000547593288 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 0.000678667701 -1.869104971333 0.000547593288 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 0.000678667701 -1.869104971333 0.000547593288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000678667701 -1.869104971333 0.000547593288 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.290492388906 -0.520601536050 0.000149692950 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.290492388906 -0.520601536050 0.000149692950 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.290492388906 -0.520601536050 0.000149692950 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.290492388906 -0.520601536050 0.000149692950 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.215445454997 2.137699858530 -0.000632172545 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 -2.215445454997 2.137699858530 -0.000632172545 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 -2.215445454997 2.137699858530 -0.000632172545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.215445454997 2.137699858530 -0.000632172545 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.105161472859 3.380734162156 -0.001010786357 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 0.105161472859 3.380734162156 -0.001010786357 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 0.105161472859 3.380734162156 -0.001010786357 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.105161472859 3.380734162156 -0.001010786357 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.383318369118 2.060897152769 -0.000612471186 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 2.383318369118 2.060897152769 -0.000612471186 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 2.383318369118 2.060897152769 -0.000612471186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.383318369118 2.060897152769 -0.000612471186 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 25 S 6 bf 91 - 91 4.566839310253 -1.837179764839 0.000533175660 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 26 SP 3 bf 92 - 95 4.566839310253 -1.837179764839 0.000533175660 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 27 SP 1 bf 96 - 99 4.566839310253 -1.837179764839 0.000533175660 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 28 D 1 bf 100 - 105 4.566839310253 -1.837179764839 0.000533175660 0.8000000000D+00 0.1000000000D+01 Atom N8 Shell 29 S 6 bf 106 - 106 -4.566830288510 -1.788137824962 0.000503350472 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 N8 Shell 30 SP 3 bf 107 - 110 -4.566830288510 -1.788137824962 0.000503350472 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 N8 Shell 31 SP 1 bf 111 - 114 -4.566830288510 -1.788137824962 0.000503350472 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N8 Shell 32 D 1 bf 115 - 120 -4.566830288510 -1.788137824962 0.000503350472 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 4.240866624049 -3.640096642700 0.001229301937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 4.240866624049 -3.640096642700 0.001229301937 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 -0.026279017392 -3.928322696528 0.001121573432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 -0.026279017392 -3.928322696528 0.001121573432 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 -4.641604462220 -3.687364100284 0.001320024552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 -4.641604462220 -3.687364100284 0.001320024552 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 -6.212979324601 -0.837724934643 0.000264556155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 -6.212979324601 -0.837724934643 0.000264556155 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 -3.970540140580 3.205491274163 -0.000934913702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 -3.970540140580 3.205491274163 -0.000934913702 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.135057371621 5.434929744019 -0.001617571145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.135057371621 5.434929744019 -0.001617571145 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.196826617350 3.015114044673 -0.000885807240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 4.196826617350 3.015114044673 -0.000885807240 0.1612777588D+00 0.1000000000D+01 There are 134 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) 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) = -362.816230000 A.U. after 14 cycles Convg = 0.2910D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 32 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 68.43 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16849 -14.34061 -10.23811 -10.22718 -10.17941 Alpha occ. eigenvalues -- -10.17355 -10.16710 -10.16181 -1.04789 -0.91503 Alpha occ. eigenvalues -- -0.82120 -0.72852 -0.71735 -0.61725 -0.59373 Alpha occ. eigenvalues -- -0.54438 -0.51906 -0.48018 -0.47027 -0.43260 Alpha occ. eigenvalues -- -0.41618 -0.39691 -0.37632 -0.35268 -0.35080 Alpha occ. eigenvalues -- -0.33980 -0.28462 -0.21823 -0.18670 Alpha virt. eigenvalues -- 0.02005 0.03763 0.07452 0.07760 0.11156 Alpha virt. eigenvalues -- 0.12060 0.17334 0.18049 0.18564 0.20111 Alpha virt. eigenvalues -- 0.26166 0.27918 0.31059 0.33384 0.38415 Alpha virt. eigenvalues -- 0.39152 0.47202 0.51151 0.53380 0.55513 Alpha virt. eigenvalues -- 0.58775 0.59305 0.60725 0.61272 0.62092 Alpha virt. eigenvalues -- 0.62748 0.63313 0.65572 0.67801 0.68459 Alpha virt. eigenvalues -- 0.68543 0.76212 0.76251 0.78335 0.84227 Alpha virt. eigenvalues -- 0.85241 0.86375 0.88110 0.89203 0.91547 Alpha virt. eigenvalues -- 0.92491 0.95054 0.96625 0.99819 1.03290 Alpha virt. eigenvalues -- 1.04754 1.05729 1.14640 1.17027 1.20437 Alpha virt. eigenvalues -- 1.25298 1.26459 1.34194 1.34513 1.38772 Alpha virt. eigenvalues -- 1.40198 1.46690 1.49437 1.49890 1.50198 Alpha virt. eigenvalues -- 1.59786 1.66671 1.74218 1.74335 1.77370 Alpha virt. eigenvalues -- 1.78556 1.85809 1.91496 1.92298 1.93939 Alpha virt. eigenvalues -- 1.96389 1.98331 1.99034 2.05257 2.08513 Alpha virt. eigenvalues -- 2.15523 2.20582 2.20981 2.28911 2.31296 Alpha virt. eigenvalues -- 2.32613 2.38431 2.41883 2.42420 2.51097 Alpha virt. eigenvalues -- 2.52650 2.57089 2.63900 2.66836 2.68435 Alpha virt. eigenvalues -- 2.76898 2.79436 2.87668 2.92808 2.99797 Alpha virt. eigenvalues -- 3.17184 3.43077 3.82981 3.94734 4.10095 Alpha virt. eigenvalues -- 4.13625 4.19976 4.36290 4.44849 4.75328 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16849 -14.34061 -10.23811 -10.22718 -10.17941 1 1 C 1S -0.00004 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0.00000 0.00000 -0.00001 -0.00089 132 2S 0.00000 0.00000 -0.00001 -0.00091 -0.00426 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00015 131 132 133 134 131 14 H 1S 0.21818 132 2S 0.11458 0.15821 133 15 H 1S -0.00001 -0.00087 0.21551 134 2S -0.00083 -0.00434 0.11258 0.16002 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.72039 3 2PX 0.67419 4 2PY 0.76287 5 2PZ 0.57812 6 3S 0.39472 7 3PX 0.05017 8 3PY 0.07819 9 3PZ 0.36116 10 4XX 0.00821 11 4YY 0.00219 12 4ZZ -0.02655 13 4XY 0.02201 14 4XZ 0.01418 15 4YZ 0.00997 16 2 C 1S 1.99177 17 2S 0.69368 18 2PX 0.74127 19 2PY 0.71923 20 2PZ 0.66067 21 3S 0.48015 22 3PX 0.26498 23 3PY 0.18837 24 3PZ 0.51869 25 4XX 0.00320 26 4YY 0.01361 27 4ZZ -0.02472 28 4XY 0.00943 29 4XZ 0.00553 30 4YZ 0.00181 31 3 C 1S 1.99191 32 2S 0.72253 33 2PX 0.71486 34 2PY 0.77338 35 2PZ 0.56419 36 3S 0.37833 37 3PX 0.04569 38 3PY 0.05225 39 3PZ 0.34846 40 4XX 0.00528 41 4YY 0.00215 42 4ZZ -0.02649 43 4XY 0.01831 44 4XZ 0.01442 45 4YZ 0.00955 46 4 C 1S 1.99179 47 2S 0.69764 48 2PX 0.74412 49 2PY 0.72914 50 2PZ 0.63431 51 3S 0.49394 52 3PX 0.20877 53 3PY 0.19798 54 3PZ 0.48784 55 4XX 0.01067 56 4YY 0.00384 57 4ZZ -0.02444 58 4XY 0.01172 59 4XZ 0.00298 60 4YZ 0.00434 61 5 C 1S 1.99191 62 2S 0.71214 63 2PX 0.76447 64 2PY 0.75161 65 2PZ 0.55224 66 3S 0.52825 67 3PX 0.16580 68 3PY 0.24259 69 3PZ 0.41840 70 4XX 0.00061 71 4YY 0.01455 72 4ZZ -0.02503 73 4XY 0.01019 74 4XZ 0.00878 75 4YZ 0.00183 76 6 C 1S 1.99180 77 2S 0.69966 78 2PX 0.75184 79 2PY 0.73455 80 2PZ 0.62556 81 3S 0.50526 82 3PX 0.18098 83 3PY 0.19931 84 3PZ 0.47771 85 4XX 0.01202 86 4YY 0.00293 87 4ZZ -0.02427 88 4XY 0.01051 89 4XZ 0.00298 90 4YZ 0.00453 91 7 O 1S 1.99227 92 2S 0.89920 93 2PX 0.95237 94 2PY 0.85652 95 2PZ 1.12108 96 3S 1.00570 97 3PX 0.59199 98 3PY 0.46187 99 3PZ 0.74200 100 4XX -0.00019 101 4YY 0.02710 102 4ZZ -0.01385 103 4XY 0.00629 104 4XZ 0.00483 105 4YZ 0.00101 106 8 N 1S 1.99144 107 2S 0.75076 108 2PX 0.78204 109 2PY 0.78787 110 2PZ 1.02358 111 3S 0.86617 112 3PX 0.40640 113 3PY 0.41264 114 3PZ 0.79558 115 4XX 0.01575 116 4YY 0.02199 117 4ZZ -0.02669 118 4XY 0.00758 119 4XZ 0.00278 120 4YZ 0.00092 121 9 H 1S 0.47696 122 2S 0.11954 123 10 H 1S 0.53326 124 2S 0.36992 125 11 H 1S 0.50666 126 2S 0.16436 127 12 H 1S 0.50582 128 2S 0.16213 129 13 H 1S 0.53354 130 2S 0.35955 131 14 H 1S 0.53462 132 2S 0.34129 133 15 H 1S 0.53008 134 2S 0.34257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454013 0.503487 0.014001 -0.041701 -0.004063 0.544432 2 C 0.503487 5.266055 0.477799 -0.075953 -0.041953 -0.086809 3 C 0.014001 0.477799 4.435833 0.542384 -0.001134 -0.033321 4 C -0.041701 -0.075953 0.542384 5.033335 0.540214 -0.049242 5 C -0.004063 -0.041953 -0.001134 0.540214 4.827910 0.538016 6 C 0.544432 -0.086809 -0.033321 -0.049242 0.538016 4.987993 7 O 0.275877 -0.052037 0.004178 0.000562 0.002654 -0.049694 8 N 0.003594 -0.057678 0.282211 -0.070984 0.004964 0.000839 9 H -0.032701 -0.004386 0.000676 -0.000011 -0.000219 0.006306 10 H -0.042750 0.328533 -0.035666 0.006096 0.000190 0.005512 11 H -0.000166 -0.008953 -0.014427 0.005514 -0.000124 -0.000011 12 H -0.000040 0.005248 -0.017080 -0.007579 -0.000066 -0.000003 13 H 0.000478 0.006358 -0.044599 0.347433 -0.040232 0.004738 14 H 0.004458 0.001010 0.003707 -0.040348 0.355052 -0.041218 15 H -0.037048 0.006946 0.000264 0.004905 -0.042861 0.347847 7 8 9 10 11 12 1 C 0.275877 0.003594 -0.032701 -0.042750 -0.000166 -0.000040 2 C -0.052037 -0.057678 -0.004386 0.328533 -0.008953 0.005248 3 C 0.004178 0.282211 0.000676 -0.035666 -0.014427 -0.017080 4 C 0.000562 -0.070984 -0.000011 0.006096 0.005514 -0.007579 5 C 0.002654 0.004964 -0.000219 0.000190 -0.000124 -0.000066 6 C -0.049694 0.000839 0.006306 0.005512 -0.000011 -0.000003 7 O 8.232857 -0.000034 0.241369 -0.006078 0.000000 0.000000 8 N -0.000034 7.055155 -0.000012 -0.009091 0.317767 0.320867 9 H 0.241369 -0.000012 0.377998 0.007783 0.000005 0.000000 10 H -0.006078 -0.009091 0.007783 0.642811 0.006285 -0.000102 11 H 0.000000 0.317767 0.000005 0.006285 0.394709 -0.029482 12 H 0.000000 0.320867 0.000000 -0.000102 -0.029482 0.389914 13 H 0.000002 -0.008676 -0.000001 -0.000180 -0.000098 0.006280 14 H -0.000066 -0.000137 0.000006 0.000014 0.000003 -0.000007 15 H -0.001416 0.000004 -0.000308 -0.000176 0.000000 0.000000 13 14 15 1 C 0.000478 0.004458 -0.037048 2 C 0.006358 0.001010 0.006946 3 C -0.044599 0.003707 0.000264 4 C 0.347433 -0.040348 0.004905 5 C -0.040232 0.355052 -0.042861 6 C 0.004738 -0.041218 0.347847 7 O 0.000002 -0.000066 -0.001416 8 N -0.008676 -0.000137 0.000004 9 H -0.000001 0.000006 -0.000308 10 H -0.000180 0.000014 -0.000176 11 H -0.000098 0.000003 0.000000 12 H 0.006280 -0.000007 0.000000 13 H 0.627809 -0.006066 -0.000153 14 H -0.006066 0.605553 -0.006054 15 H -0.000153 -0.006054 0.600699 Mulliken atomic charges: 1 1 C 0.358129 2 C -0.267667 3 C 0.385174 4 C -0.194625 5 C -0.138349 6 C -0.175384 7 O -0.648175 8 N -0.838791 9 H 0.403494 10 H 0.096817 11 H 0.328979 12 H 0.332050 13 H 0.106906 14 H 0.124093 15 H 0.127349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358129 2 C -0.170850 3 C 0.385174 4 C -0.087720 5 C -0.014256 6 C -0.048035 7 O -0.244681 8 N -0.177762 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.686820 2 C -0.292580 3 C 0.673910 4 C -0.270865 5 C 0.209087 6 C -0.295260 7 O -0.699204 8 N -0.772342 9 H 0.273696 10 H -0.000776 11 H 0.210820 12 H 0.216994 13 H 0.008317 14 H 0.012774 15 H 0.038608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.686820 2 C -0.293356 3 C 0.673910 4 C -0.262547 5 C 0.221861 6 C -0.256652 7 O -0.425508 8 N -0.344528 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 934.0208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4404 Y= -2.0707 Z= 0.0010 Tot= 3.2006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1135 YY= -36.4289 ZZ= -50.8026 XY= 0.1016 XZ= -0.0004 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6681 YY= 6.3528 ZZ= -8.0209 XY= 0.1016 XZ= -0.0004 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2960 YYY= -22.8814 ZZZ= 0.0034 XYY= 4.7856 XXY= -10.0981 XXZ= 0.0058 XZZ= 3.5875 YZZ= -3.4940 YYZ= 0.0063 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.2580 YYYY= -348.6425 ZZZZ= -49.8341 XXXY= 10.5354 XXXZ= -0.0065 YYYX= -10.6662 YYYZ= 0.0250 ZZZX= 0.0032 ZZZY= 0.0608 XXYY= -143.8313 XXZZ= -139.6007 YYZZ= -84.9699 XXYZ= -0.0038 YYXZ= -0.0003 ZZXY= -4.1050 N-N= 3.455600818644D+02 E-N=-1.535746185532D+03 KE= 3.594045909729D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16849 29.02595 2 (A)--O -14.34061 21.95574 3 (A)--O -10.23811 15.88518 4 (A)--O -10.22718 15.88360 5 (A)--O -10.17941 15.88059 6 (A)--O -10.17355 15.87916 7 (A)--O -10.16710 15.88001 8 (A)--O -10.16181 15.87951 9 (A)--O -1.04789 2.54307 10 (A)--O -0.91503 1.82438 11 (A)--O -0.82120 1.60426 12 (A)--O -0.72852 1.65354 13 (A)--O -0.71735 1.72383 14 (A)--O -0.61725 1.53536 15 (A)--O -0.59373 1.62326 16 (A)--O -0.54438 1.54653 17 (A)--O -0.51906 1.33233 18 (A)--O -0.48018 1.32996 19 (A)--O -0.47027 1.66268 20 (A)--O -0.43260 1.61442 21 (A)--O -0.41618 1.24967 22 (A)--O -0.39691 1.35867 23 (A)--O -0.37632 1.76102 24 (A)--O -0.35268 1.50637 25 (A)--O -0.35080 1.66883 26 (A)--O -0.33980 1.62073 27 (A)--O -0.28462 1.36994 28 (A)--O -0.21823 1.45239 29 (A)--O -0.18670 1.45132 30 (A)--V 0.02005 1.44139 31 (A)--V 0.03763 1.61706 32 (A)--V 0.07452 1.24780 33 (A)--V 0.07760 1.10342 34 (A)--V 0.11156 1.18188 35 (A)--V 0.12060 1.03913 36 (A)--V 0.17334 1.11725 37 (A)--V 0.18049 1.16006 38 (A)--V 0.18564 1.80228 39 (A)--V 0.20111 1.19436 40 (A)--V 0.26166 2.46827 41 (A)--V 0.27918 2.00087 42 (A)--V 0.31059 1.51418 43 (A)--V 0.33384 1.80883 44 (A)--V 0.38415 1.87665 45 (A)--V 0.39152 2.12051 46 (A)--V 0.47202 1.55458 47 (A)--V 0.51151 2.23775 48 (A)--V 0.53380 2.01700 49 (A)--V 0.55513 1.70162 50 (A)--V 0.58775 2.13413 51 (A)--V 0.59305 2.29705 52 (A)--V 0.60725 2.10587 53 (A)--V 0.61272 2.13860 54 (A)--V 0.62092 2.29329 55 (A)--V 0.62748 2.59251 56 (A)--V 0.63313 1.92298 57 (A)--V 0.65572 2.35012 58 (A)--V 0.67801 2.24024 59 (A)--V 0.68459 2.51668 60 (A)--V 0.68543 2.26018 61 (A)--V 0.76212 2.66760 62 (A)--V 0.76251 2.60951 63 (A)--V 0.78335 2.19179 64 (A)--V 0.84227 2.84010 65 (A)--V 0.85241 2.72648 66 (A)--V 0.86375 2.70527 67 (A)--V 0.88110 3.07538 68 (A)--V 0.89203 3.03757 69 (A)--V 0.91547 2.80624 70 (A)--V 0.92491 2.82669 71 (A)--V 0.95054 2.47974 72 (A)--V 0.96625 3.41718 73 (A)--V 0.99819 2.51917 74 (A)--V 1.03290 2.54818 75 (A)--V 1.04754 2.45608 76 (A)--V 1.05729 2.53949 77 (A)--V 1.14640 2.50446 78 (A)--V 1.17027 2.38711 79 (A)--V 1.20437 2.50354 80 (A)--V 1.25298 2.38500 81 (A)--V 1.26459 2.74300 82 (A)--V 1.34194 2.49876 83 (A)--V 1.34513 2.58787 84 (A)--V 1.38772 2.52288 85 (A)--V 1.40198 2.59607 86 (A)--V 1.46690 2.62448 87 (A)--V 1.49437 2.65767 88 (A)--V 1.49890 2.61635 89 (A)--V 1.50198 2.66088 90 (A)--V 1.59786 2.78006 91 (A)--V 1.66671 2.82481 92 (A)--V 1.74218 2.91368 93 (A)--V 1.74335 2.81980 94 (A)--V 1.77370 3.10058 95 (A)--V 1.78556 3.14355 96 (A)--V 1.85809 3.14602 97 (A)--V 1.91496 3.14460 98 (A)--V 1.92298 3.29548 99 (A)--V 1.93939 3.62244 100 (A)--V 1.96389 3.12989 101 (A)--V 1.98331 3.50032 102 (A)--V 1.99034 3.16752 103 (A)--V 2.05257 3.67645 104 (A)--V 2.08513 3.50057 105 (A)--V 2.15523 3.55547 106 (A)--V 2.20582 3.38611 107 (A)--V 2.20981 3.62333 108 (A)--V 2.28911 3.72998 109 (A)--V 2.31296 3.56358 110 (A)--V 2.32613 3.57824 111 (A)--V 2.38431 3.92768 112 (A)--V 2.41883 3.65273 113 (A)--V 2.42420 3.86483 114 (A)--V 2.51097 4.01777 115 (A)--V 2.52650 3.77370 116 (A)--V 2.57089 4.24571 117 (A)--V 2.63900 4.15583 118 (A)--V 2.66836 3.94015 119 (A)--V 2.68435 4.49033 120 (A)--V 2.76898 4.56803 121 (A)--V 2.79436 4.54113 122 (A)--V 2.87668 4.67236 123 (A)--V 2.92808 4.61434 124 (A)--V 2.99797 4.77415 125 (A)--V 3.17184 5.02656 126 (A)--V 3.43077 5.25969 127 (A)--V 3.82981 10.13089 128 (A)--V 3.94734 10.65830 129 (A)--V 4.10095 10.16875 130 (A)--V 4.13625 10.19565 131 (A)--V 4.19976 10.39177 132 (A)--V 4.36290 10.17140 133 (A)--V 4.44849 10.33510 134 (A)--V 4.75328 10.51108 Total kinetic energy from orbitals= 3.594045909729D+02 Exact polarizability: 95.149 2.374 84.612 -0.001 -0.018 25.515 Approx polarizability: 157.235 4.064 136.558 -0.001 -0.030 38.122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132217 -0.000121602 0.000000795 2 6 0.000091628 0.000010908 -0.000000315 3 6 0.000006029 -0.000063943 -0.000001682 4 6 0.000016228 0.000075754 0.000000601 5 6 0.000148818 0.000010411 -0.000000263 6 6 -0.000123168 -0.000145233 -0.000000002 7 8 0.000101683 0.000205041 -0.000001084 8 7 -0.000091124 0.000045104 0.000003050 9 1 0.000000114 -0.000088650 0.000000743 10 1 -0.000040204 0.000017609 -0.000000150 11 1 0.000004331 -0.000014151 -0.000000502 12 1 0.000011827 -0.000013387 -0.000001457 13 1 -0.000031665 -0.000004211 0.000000145 14 1 0.000001312 0.000026759 -0.000000032 15 1 0.000036407 0.000059589 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205041 RMS 0.000064825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000132( 1) -0.000122( 16) 0.000001( 31) 2 C 0.000092( 2) 0.000011( 17) 0.000000( 32) 3 C 0.000006( 3) -0.000064( 18) -0.000002( 33) 4 C 0.000016( 4) 0.000076( 19) 0.000001( 34) 5 C 0.000149( 5) 0.000010( 20) 0.000000( 35) 6 C -0.000123( 6) -0.000145( 21) 0.000000( 36) 7 O 0.000102( 7) 0.000205( 22) -0.000001( 37) 8 N -0.000091( 8) 0.000045( 23) 0.000003( 38) 9 H 0.000000( 9) -0.000089( 24) 0.000001( 39) 10 H -0.000040( 10) 0.000018( 25) 0.000000( 40) 11 H 0.000004( 11) -0.000014( 26) -0.000001( 41) 12 H 0.000012( 12) -0.000013( 27) -0.000001( 42) 13 H -0.000032( 13) -0.000004( 28) 0.000000( 43) 14 H 0.000001( 14) 0.000027( 29) 0.000000( 44) 15 H 0.000036( 15) 0.000060( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000205041 RMS 0.000064825 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 345.5600818644 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) = -362.818214341 A.U. after 10 cycles Convg = 0.5947D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17203 -14.33629 -10.23900 -10.22572 -10.17922 Alpha occ. eigenvalues -- -10.17324 -10.16556 -10.16279 -1.05131 -0.91138 Alpha occ. eigenvalues -- -0.82069 -0.72817 -0.71691 -0.61744 -0.59273 Alpha occ. eigenvalues -- -0.54423 -0.51680 -0.47958 -0.46897 -0.43268 Alpha occ. eigenvalues -- -0.41599 -0.39837 -0.37772 -0.35191 -0.35091 Alpha occ. eigenvalues -- -0.34054 -0.28398 -0.21842 -0.18536 Alpha virt. eigenvalues -- 0.02027 0.03801 0.07026 0.08389 0.11197 Alpha virt. eigenvalues -- 0.12582 0.17251 0.18266 0.18589 0.20162 Alpha virt. eigenvalues -- 0.26036 0.28054 0.30989 0.33532 0.38556 Alpha virt. eigenvalues -- 0.39213 0.47217 0.51127 0.53407 0.55540 Alpha virt. eigenvalues -- 0.58811 0.59442 0.60755 0.61337 0.62143 Alpha virt. eigenvalues -- 0.62787 0.63408 0.65483 0.67812 0.68586 Alpha virt. eigenvalues -- 0.68863 0.75776 0.76625 0.78384 0.84305 Alpha virt. eigenvalues -- 0.85280 0.86377 0.88564 0.89498 0.91507 Alpha virt. eigenvalues -- 0.92479 0.94838 0.96194 1.00076 1.03217 Alpha virt. eigenvalues -- 1.04803 1.05725 1.14761 1.16965 1.20383 Alpha virt. eigenvalues -- 1.25323 1.26189 1.34360 1.34553 1.38649 Alpha virt. eigenvalues -- 1.40234 1.46720 1.49452 1.49995 1.50231 Alpha virt. eigenvalues -- 1.60055 1.67075 1.73947 1.74201 1.77364 Alpha virt. eigenvalues -- 1.78555 1.85771 1.91438 1.92221 1.93963 Alpha virt. eigenvalues -- 1.96574 1.98364 1.98917 2.05298 2.08597 Alpha virt. eigenvalues -- 2.15515 2.20601 2.21138 2.29032 2.31339 Alpha virt. eigenvalues -- 2.32618 2.38637 2.41968 2.42176 2.51305 Alpha virt. eigenvalues -- 2.52591 2.56997 2.63969 2.66856 2.68417 Alpha virt. eigenvalues -- 2.76914 2.79440 2.87763 2.92757 2.99741 Alpha virt. eigenvalues -- 3.17239 3.43094 3.83423 3.94393 4.10167 Alpha virt. eigenvalues -- 4.13644 4.19952 4.36307 4.44863 4.75329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.460510 0.504736 0.013907 -0.042079 -0.003702 0.545290 2 C 0.504736 5.264440 0.477413 -0.075762 -0.042131 -0.086036 3 C 0.013907 0.477413 4.430284 0.540926 -0.001256 -0.033239 4 C -0.042079 -0.075762 0.540926 5.029564 0.541458 -0.049293 5 C -0.003702 -0.042131 -0.001256 0.541458 4.827519 0.537406 6 C 0.545290 -0.086036 -0.033239 -0.049293 0.537406 4.990690 7 O 0.272441 -0.052144 0.004195 0.000555 0.002636 -0.049472 8 N 0.003600 -0.057763 0.287675 -0.070579 0.004923 0.000854 9 H -0.033335 -0.004164 0.000663 -0.000011 -0.000213 0.006271 10 H -0.044033 0.328523 -0.034452 0.006145 0.000190 0.005462 11 H -0.000152 -0.008859 -0.015099 0.005434 -0.000126 -0.000012 12 H -0.000041 0.005145 -0.017147 -0.007361 -0.000049 -0.000004 13 H 0.000499 0.006242 -0.043048 0.349020 -0.039582 0.004643 14 H 0.004516 0.001007 0.003674 -0.039356 0.355000 -0.042329 15 H -0.038808 0.007087 0.000242 0.005028 -0.043684 0.346388 7 8 9 10 11 12 1 C 0.272441 0.003600 -0.033335 -0.044033 -0.000152 -0.000041 2 C -0.052144 -0.057763 -0.004164 0.328523 -0.008859 0.005145 3 C 0.004195 0.287675 0.000663 -0.034452 -0.015099 -0.017147 4 C 0.000555 -0.070579 -0.000011 0.006145 0.005434 -0.007361 5 C 0.002636 0.004923 -0.000213 0.000190 -0.000126 -0.000049 6 C -0.049472 0.000854 0.006271 0.005462 -0.000012 -0.000004 7 O 8.242916 -0.000034 0.241202 -0.006164 0.000000 0.000000 8 N -0.000034 7.045335 -0.000012 -0.009023 0.318303 0.321487 9 H 0.241202 -0.000012 0.380463 0.007942 0.000005 0.000000 10 H -0.006164 -0.009023 0.007942 0.642968 0.006169 -0.000102 11 H 0.000000 0.318303 0.000005 0.006169 0.391406 -0.028572 12 H 0.000000 0.321487 0.000000 -0.000102 -0.028572 0.381806 13 H 0.000002 -0.008375 -0.000001 -0.000178 -0.000093 0.006011 14 H -0.000066 -0.000136 0.000006 0.000014 0.000003 -0.000006 15 H -0.001415 0.000004 -0.000326 -0.000178 0.000000 0.000000 13 14 15 1 C 0.000499 0.004516 -0.038808 2 C 0.006242 0.001007 0.007087 3 C -0.043048 0.003674 0.000242 4 C 0.349020 -0.039356 0.005028 5 C -0.039582 0.355000 -0.043684 6 C 0.004643 -0.042329 0.346388 7 O 0.000002 -0.000066 -0.001415 8 N -0.008375 -0.000136 0.000004 9 H -0.000001 0.000006 -0.000326 10 H -0.000178 0.000014 -0.000178 11 H -0.000093 0.000003 0.000000 12 H 0.006011 -0.000006 0.000000 13 H 0.614609 -0.005950 -0.000153 14 H -0.005950 0.606166 -0.006204 15 H -0.000153 -0.006204 0.615250 Mulliken atomic charges: 1 1 C 0.356651 2 C -0.267733 3 C 0.385261 4 C -0.193691 5 C -0.138391 6 C -0.176621 7 O -0.654652 8 N -0.836259 9 H 0.401511 10 H 0.096716 11 H 0.331594 12 H 0.338832 13 H 0.116352 14 H 0.123660 15 H 0.116769 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356651 2 C -0.171016 3 C 0.385261 4 C -0.077339 5 C -0.014731 6 C -0.059851 7 O -0.253141 8 N -0.165833 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.684374 2 C -0.294011 3 C 0.679620 4 C -0.270969 5 C 0.211342 6 C -0.299791 7 O -0.703735 8 N -0.774536 9 H 0.270669 10 H -0.000964 11 H 0.214574 12 H 0.224947 13 H 0.015561 14 H 0.012432 15 H 0.030486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.684374 2 C -0.294975 3 C 0.679620 4 C -0.255408 5 C 0.223774 6 C -0.269304 7 O -0.433066 8 N -0.335015 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 933.9193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8977 Y= -2.0830 Z= 0.0010 Tot= 3.5686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9612 YY= -36.4457 ZZ= -50.8015 XY= 0.1050 XZ= -0.0004 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7749 YY= 6.2904 ZZ= -8.0654 XY= 0.1050 XZ= -0.0004 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.7861 YYY= -22.9360 ZZZ= 0.0034 XYY= 3.8270 XXY= -10.2364 XXZ= 0.0058 XZZ= 3.3363 YZZ= -3.5095 YYZ= 0.0063 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -637.5528 YYYY= -348.7343 ZZZZ= -49.8334 XXXY= 11.2342 XXXZ= -0.0068 YYYX= -10.8659 YYYZ= 0.0251 ZZZX= 0.0033 ZZZY= 0.0608 XXYY= -143.7358 XXZZ= -139.5078 YYZZ= -84.9745 XXYZ= -0.0038 YYXZ= -0.0003 ZZXY= -4.1165 N-N= 3.455600818644D+02 E-N=-1.535765935679D+03 KE= 3.594046425640D+02 Exact polarizability: 95.247 2.720 84.639 -0.001 -0.018 25.515 Approx polarizability: 157.544 4.932 136.619 -0.001 -0.030 38.124 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002002209 0.001053172 -0.000001104 2 6 0.001093026 -0.000079263 0.000000337 3 6 -0.002393050 -0.001464139 0.000002067 4 6 0.000459680 0.001054709 -0.000000923 5 6 -0.001087553 -0.000101962 0.000000274 6 6 0.000720682 -0.000729430 0.000000205 7 8 0.002018369 -0.000988641 0.000001385 8 7 0.002241693 0.001215603 -0.000003166 9 1 -0.000536725 0.000082726 -0.000000781 10 1 -0.000027137 0.000009470 0.000000156 11 1 -0.000250025 -0.000107945 0.000000438 12 1 -0.000387338 -0.000019323 0.000001375 13 1 0.000231231 -0.000099874 -0.000000119 14 1 -0.000140060 0.000034517 0.000000031 15 1 0.000059417 0.000140381 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393050 RMS 0.000815675 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 345.5600818644 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) = -362.814585438 A.U. after 10 cycles Convg = 0.6242D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16500 -14.34500 -10.23722 -10.22864 -10.17959 Alpha occ. eigenvalues -- -10.17387 -10.16865 -10.16084 -1.04449 -0.91875 Alpha occ. eigenvalues -- -0.82172 -0.72891 -0.71782 -0.61716 -0.59484 Alpha occ. eigenvalues -- -0.54470 -0.52129 -0.48081 -0.47142 -0.43257 Alpha occ. eigenvalues -- -0.41639 -0.39572 -0.37494 -0.35337 -0.35071 Alpha occ. eigenvalues -- -0.33878 -0.28526 -0.21807 -0.18794 Alpha virt. eigenvalues -- 0.01984 0.03723 0.07080 0.07885 0.11099 Alpha virt. eigenvalues -- 0.11523 0.17372 0.17805 0.18542 0.20184 Alpha virt. eigenvalues -- 0.26292 0.27774 0.31132 0.33237 0.38279 Alpha virt. eigenvalues -- 0.39093 0.47187 0.51168 0.53345 0.55484 Alpha virt. eigenvalues -- 0.58738 0.59153 0.60688 0.61204 0.62032 Alpha virt. eigenvalues -- 0.62713 0.63230 0.65666 0.67797 0.68069 Alpha virt. eigenvalues -- 0.68494 0.75876 0.76645 0.78298 0.84087 Alpha virt. eigenvalues -- 0.85190 0.86410 0.87635 0.88847 0.91621 Alpha virt. eigenvalues -- 0.92567 0.95267 0.97055 0.99564 1.03351 Alpha virt. eigenvalues -- 1.04689 1.05765 1.14520 1.17084 1.20497 Alpha virt. eigenvalues -- 1.25271 1.26724 1.34013 1.34478 1.38905 Alpha virt. eigenvalues -- 1.40163 1.46659 1.49413 1.49787 1.50176 Alpha virt. eigenvalues -- 1.59520 1.66264 1.74228 1.74721 1.77376 Alpha virt. eigenvalues -- 1.78556 1.85839 1.91554 1.92377 1.93920 Alpha virt. eigenvalues -- 1.96199 1.98297 1.99153 2.05215 2.08425 Alpha virt. eigenvalues -- 2.15531 2.20562 2.20814 2.28799 2.31252 Alpha virt. eigenvalues -- 2.32609 2.38210 2.41790 2.42674 2.50884 Alpha virt. eigenvalues -- 2.52716 2.57181 2.63832 2.66817 2.68451 Alpha virt. eigenvalues -- 2.76883 2.79433 2.87571 2.92857 2.99857 Alpha virt. eigenvalues -- 3.17131 3.43060 3.82531 3.95076 4.10021 Alpha virt. eigenvalues -- 4.13607 4.20002 4.36274 4.44835 4.75329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.447931 0.502117 0.014087 -0.041331 -0.004394 0.543467 2 C 0.502117 5.267933 0.478037 -0.076161 -0.041761 -0.087606 3 C 0.014087 0.478037 4.441870 0.543773 -0.001012 -0.033401 4 C -0.041331 -0.076161 0.543773 5.037345 0.538887 -0.049196 5 C -0.004394 -0.041761 -0.001012 0.538887 4.828513 0.538500 6 C 0.543467 -0.087606 -0.033401 -0.049196 0.538500 4.985631 7 O 0.279233 -0.051922 0.004161 0.000568 0.002671 -0.049921 8 N 0.003589 -0.057580 0.276574 -0.071375 0.005005 0.000823 9 H -0.032071 -0.004600 0.000689 -0.000011 -0.000225 0.006341 10 H -0.041460 0.328526 -0.036878 0.006047 0.000190 0.005560 11 H -0.000180 -0.009046 -0.013742 0.005597 -0.000122 -0.000011 12 H -0.000039 0.005353 -0.016994 -0.007808 -0.000085 -0.000001 13 H 0.000456 0.006476 -0.046200 0.345665 -0.040886 0.004835 14 H 0.004401 0.001012 0.003741 -0.041342 0.355109 -0.040114 15 H -0.035358 0.006810 0.000285 0.004786 -0.042053 0.349119 7 8 9 10 11 12 1 C 0.279233 0.003589 -0.032071 -0.041460 -0.000180 -0.000039 2 C -0.051922 -0.057580 -0.004600 0.328526 -0.009046 0.005353 3 C 0.004161 0.276574 0.000689 -0.036878 -0.013742 -0.016994 4 C 0.000568 -0.071375 -0.000011 0.006047 0.005597 -0.007808 5 C 0.002671 0.005005 -0.000225 0.000190 -0.000122 -0.000085 6 C -0.049921 0.000823 0.006341 0.005560 -0.000011 -0.000001 7 O 8.222835 -0.000034 0.241510 -0.005993 0.000000 0.000000 8 N -0.000034 7.065158 -0.000011 -0.009160 0.317192 0.320095 9 H 0.241510 -0.000011 0.375555 0.007631 0.000005 0.000000 10 H -0.005993 -0.009160 0.007631 0.642651 0.006406 -0.000102 11 H 0.000000 0.317192 0.000005 0.006406 0.398038 -0.030411 12 H 0.000000 0.320095 0.000000 -0.000102 -0.030411 0.398235 13 H 0.000002 -0.008990 -0.000001 -0.000182 -0.000104 0.006563 14 H -0.000066 -0.000137 0.000006 0.000014 0.000003 -0.000007 15 H -0.001422 0.000004 -0.000290 -0.000173 0.000000 0.000000 13 14 15 1 C 0.000456 0.004401 -0.035358 2 C 0.006476 0.001012 0.006810 3 C -0.046200 0.003741 0.000285 4 C 0.345665 -0.041342 0.004786 5 C -0.040886 0.355109 -0.042053 6 C 0.004835 -0.040114 0.349119 7 O 0.000002 -0.000066 -0.001422 8 N -0.008990 -0.000137 0.000004 9 H -0.000001 0.000006 -0.000290 10 H -0.000182 0.000014 -0.000173 11 H -0.000104 0.000003 0.000000 12 H 0.006563 -0.000007 0.000000 13 H 0.641356 -0.006187 -0.000152 14 H -0.006187 0.604954 -0.005909 15 H -0.000152 -0.005909 0.586575 Mulliken atomic charges: 1 1 C 0.359552 2 C -0.267589 3 C 0.385008 4 C -0.195446 5 C -0.138338 6 C -0.174026 7 O -0.641625 8 N -0.841155 9 H 0.405473 10 H 0.096922 11 H 0.326375 12 H 0.325201 13 H 0.097347 14 H 0.124521 15 H 0.137779 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359552 2 C -0.170668 3 C 0.385008 4 C -0.098099 5 C -0.013817 6 C -0.036247 7 O -0.236152 8 N -0.189579 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.689307 2 C -0.291227 3 C 0.668032 4 C -0.270753 5 C 0.206817 6 C -0.290768 7 O -0.694578 8 N -0.769774 9 H 0.276756 10 H -0.000597 11 H 0.207077 12 H 0.208957 13 H 0.001014 14 H 0.013120 15 H 0.046618 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.689307 2 C -0.291824 3 C 0.668032 4 C -0.269740 5 C 0.219937 6 C -0.244149 7 O -0.417822 8 N -0.353740 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 934.1247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9836 Y= -2.0601 Z= 0.0010 Tot= 2.8599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2666 YY= -36.4138 ZZ= -50.8042 XY= 0.0988 XZ= -0.0004 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5616 YY= 6.4144 ZZ= -7.9760 XY= 0.0988 XZ= -0.0004 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.8036 YYY= -22.8329 ZZZ= 0.0034 XYY= 5.7426 XXY= -9.9714 XXZ= 0.0057 XZZ= 3.8382 YZZ= -3.4797 YYZ= 0.0063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.0074 YYYY= -348.5673 ZZZZ= -49.8362 XXXY= 9.8380 XXXZ= -0.0063 YYYX= -10.4651 YYYZ= 0.0250 ZZZX= 0.0032 ZZZY= 0.0608 XXYY= -143.9373 XXZZ= -139.6950 YYZZ= -84.9676 XXYZ= -0.0038 YYXZ= -0.0004 ZZXY= -4.0931 N-N= 3.455600818644D+02 E-N=-1.535726123971D+03 KE= 3.594045385118D+02 Exact polarizability: 95.066 2.032 84.588 -0.001 -0.018 25.515 Approx polarizability: 156.986 3.207 136.518 -0.001 -0.030 38.121 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002366050 -0.001148934 -0.000000479 2 6 -0.001254957 -0.000006435 0.000000297 3 6 0.002421269 0.001329178 0.000001302 4 6 -0.000560600 -0.000925272 -0.000000285 5 6 0.000808833 -0.000025580 0.000000250 6 6 -0.000349133 0.000614248 -0.000000205 7 8 -0.002380596 0.001246076 0.000000780 8 7 -0.002113487 -0.001043928 -0.000002936 9 1 0.000628467 -0.000244724 -0.000000702 10 1 0.000078952 0.000058119 0.000000144 11 1 0.000250345 0.000068441 0.000000569 12 1 0.000345189 -0.000003370 0.000001536 13 1 -0.000198436 0.000135403 -0.000000173 14 1 0.000110638 0.000011010 0.000000032 15 1 -0.000152534 -0.000064231 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421269 RMS 0.000842904 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 345.5600818644 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) = -362.817920562 A.U. after 10 cycles Convg = 0.4153D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 68.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16691 -14.33933 -10.23829 -10.22743 -10.18201 Alpha occ. eigenvalues -- -10.17277 -10.16880 -10.16344 -1.04631 -0.91409 Alpha occ. eigenvalues -- -0.82198 -0.72918 -0.71798 -0.61742 -0.59399 Alpha occ. eigenvalues -- -0.54387 -0.51861 -0.48125 -0.46968 -0.43305 Alpha occ. eigenvalues -- -0.41742 -0.39647 -0.37718 -0.35201 -0.35145 Alpha occ. eigenvalues -- -0.34071 -0.28550 -0.21805 -0.18716 Alpha virt. eigenvalues -- 0.01890 0.03698 0.07914 0.08031 0.10857 Alpha virt. eigenvalues -- 0.12254 0.17123 0.17981 0.18479 0.19653 Alpha virt. eigenvalues -- 0.26256 0.27856 0.30883 0.33386 0.38327 Alpha virt. eigenvalues -- 0.39137 0.47118 0.51099 0.53296 0.55445 Alpha virt. eigenvalues -- 0.58656 0.59319 0.60642 0.61175 0.61888 Alpha virt. eigenvalues -- 0.62765 0.63139 0.65549 0.67651 0.68463 Alpha virt. eigenvalues -- 0.68569 0.76362 0.76403 0.78263 0.83886 Alpha virt. eigenvalues -- 0.85492 0.86068 0.88228 0.89422 0.91312 Alpha virt. eigenvalues -- 0.92519 0.94956 0.96798 0.99681 1.03302 Alpha virt. eigenvalues -- 1.04778 1.05750 1.14565 1.16839 1.20442 Alpha virt. eigenvalues -- 1.25222 1.26554 1.34216 1.34430 1.38811 Alpha virt. eigenvalues -- 1.40162 1.46639 1.49286 1.49907 1.50022 Alpha virt. eigenvalues -- 1.59831 1.66787 1.74251 1.74480 1.77336 Alpha virt. eigenvalues -- 1.78481 1.85808 1.91423 1.92314 1.93857 Alpha virt. eigenvalues -- 1.96414 1.98228 1.99031 2.05152 2.08477 Alpha virt. eigenvalues -- 2.15435 2.20407 2.21024 2.28914 2.31206 Alpha virt. eigenvalues -- 2.32517 2.38495 2.41915 2.42541 2.51102 Alpha virt. eigenvalues -- 2.52676 2.57111 2.63782 2.66743 2.68353 Alpha virt. eigenvalues -- 2.76813 2.79365 2.87635 2.92814 2.99804 Alpha virt. eigenvalues -- 3.17163 3.42989 3.83132 3.94872 4.09978 Alpha virt. eigenvalues -- 4.13546 4.19889 4.36163 4.44797 4.75265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.448100 0.503381 0.014129 -0.041335 -0.003869 0.544143 2 C 0.503381 5.263751 0.476575 -0.076097 -0.042239 -0.087161 3 C 0.014129 0.476575 4.432822 0.541904 -0.000793 -0.033093 4 C -0.041335 -0.076097 0.541904 5.036471 0.540253 -0.049146 5 C -0.003869 -0.042239 -0.000793 0.540253 4.832290 0.537678 6 C 0.544143 -0.087161 -0.033093 -0.049146 0.537678 4.992040 7 O 0.277601 -0.051749 0.004162 0.000566 0.002680 -0.050027 8 N 0.003520 -0.057409 0.285265 -0.071082 0.004975 0.000850 9 H -0.032083 -0.004215 0.000681 -0.000013 -0.000212 0.006244 10 H -0.041453 0.331201 -0.034816 0.005945 0.000233 0.005394 11 H -0.000149 -0.008711 -0.014199 0.005429 -0.000120 -0.000013 12 H -0.000044 0.005237 -0.017716 -0.007688 -0.000066 -0.000002 13 H 0.000460 0.006502 -0.044082 0.345886 -0.041930 0.004813 14 H 0.004544 0.000997 0.003810 -0.041664 0.353131 -0.042499 15 H -0.036260 0.007082 0.000244 0.004968 -0.044476 0.346481 7 8 9 10 11 12 1 C 0.277601 0.003520 -0.032083 -0.041453 -0.000149 -0.000044 2 C -0.051749 -0.057409 -0.004215 0.331201 -0.008711 0.005237 3 C 0.004162 0.285265 0.000681 -0.034816 -0.014199 -0.017716 4 C 0.000566 -0.071082 -0.000013 0.005945 0.005429 -0.007688 5 C 0.002680 0.004975 -0.000212 0.000233 -0.000120 -0.000066 6 C -0.050027 0.000850 0.006244 0.005394 -0.000013 -0.000002 7 O 8.229839 -0.000034 0.242586 -0.005939 0.000000 0.000000 8 N -0.000034 7.049758 -0.000011 -0.008762 0.318376 0.320954 9 H 0.242586 -0.000011 0.371410 0.007475 0.000005 0.000000 10 H -0.005939 -0.008762 0.007475 0.627337 0.006045 -0.000095 11 H 0.000000 0.318376 0.000005 0.006045 0.387111 -0.029001 12 H 0.000000 0.320954 0.000000 -0.000095 -0.029001 0.391452 13 H 0.000002 -0.008800 -0.000001 -0.000179 -0.000103 0.006323 14 H -0.000068 -0.000139 0.000006 0.000015 0.000003 -0.000007 15 H -0.001412 0.000004 -0.000308 -0.000174 0.000000 0.000000 13 14 15 1 C 0.000460 0.004544 -0.036260 2 C 0.006502 0.000997 0.007082 3 C -0.044082 0.003810 0.000244 4 C 0.345886 -0.041664 0.004968 5 C -0.041930 0.353131 -0.044476 6 C 0.004813 -0.042499 0.346481 7 O 0.000002 -0.000068 -0.001412 8 N -0.008800 -0.000139 0.000004 9 H -0.000001 0.000006 -0.000308 10 H -0.000179 0.000015 -0.000174 11 H -0.000103 0.000003 0.000000 12 H 0.006323 -0.000007 0.000000 13 H 0.637397 -0.006285 -0.000155 14 H -0.006285 0.622138 -0.006253 15 H -0.000155 -0.006253 0.608841 Mulliken atomic charges: 1 1 C 0.359315 2 C -0.267145 3 C 0.385107 4 C -0.194398 5 C -0.137536 6 C -0.175703 7 O -0.648208 8 N -0.837465 9 H 0.408437 10 H 0.107773 11 H 0.335327 12 H 0.330653 13 H 0.100153 14 H 0.112271 15 H 0.121418 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359315 2 C -0.159372 3 C 0.385107 4 C -0.094245 5 C -0.025265 6 C -0.054284 7 O -0.239770 8 N -0.171485 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.693323 2 C -0.296083 3 C 0.679448 4 C -0.273822 5 C 0.208915 6 C -0.298712 7 O -0.701792 8 N -0.773584 9 H 0.280634 10 H 0.007192 11 H 0.217672 12 H 0.216256 13 H 0.003353 14 H 0.003229 15 H 0.033971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.693323 2 C -0.288892 3 C 0.679448 4 C -0.270469 5 C 0.212144 6 C -0.264741 7 O -0.421157 8 N -0.339656 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 934.0761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4519 Y= -2.4769 Z= 0.0011 Tot= 3.4853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0237 YY= -36.5859 ZZ= -50.8098 XY= 0.1263 XZ= -0.0004 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7827 YY= 6.2206 ZZ= -8.0033 XY= 0.1263 XZ= -0.0004 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.3901 YYY= -25.3918 ZZZ= 0.0035 XYY= 4.7250 XXY= -11.2240 XXZ= 0.0060 XZZ= 3.5734 YZZ= -3.7152 YYZ= 0.0069 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.4352 YYYY= -350.9737 ZZZZ= -49.8529 XXXY= 10.8302 XXXZ= -0.0066 YYYX= -10.5611 YYYZ= 0.0255 ZZZX= 0.0032 ZZZY= 0.0609 XXYY= -143.3908 XXZZ= -139.5541 YYZZ= -85.0999 XXYZ= -0.0039 YYXZ= -0.0003 ZZXY= -4.0863 N-N= 3.455600818644D+02 E-N=-1.535733927296D+03 KE= 3.594013390327D+02 Exact polarizability: 95.494 2.400 84.542 -0.001 -0.018 25.515 Approx polarizability: 158.113 4.108 136.255 -0.001 -0.030 38.124 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924359 -0.001402169 -0.000000514 2 6 0.000086557 -0.000078325 0.000000477 3 6 -0.001020932 -0.001026140 0.000001796 4 6 0.000063330 0.000627130 -0.000000640 5 6 -0.000052055 -0.000446785 0.000000422 6 6 0.000058511 0.000662897 -0.000000091 7 8 -0.001295873 0.001115914 0.000001085 8 7 0.001091344 0.000903056 -0.000002696 9 1 0.000324438 -0.000418409 -0.000000876 10 1 0.000007801 0.000321004 -0.000000002 11 1 -0.000070558 -0.000307961 0.000000279 12 1 -0.000026468 -0.000212371 0.000001285 13 1 -0.000125982 -0.000003485 -0.000000210 14 1 -0.000014586 0.000295126 -0.000000105 15 1 0.000050113 -0.000029482 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402169 RMS 0.000506373 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 345.5600818644 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) = -362.814841585 A.U. after 10 cycles Convg = 0.4195D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17010 -14.34193 -10.23794 -10.22694 -10.17683 Alpha occ. eigenvalues -- -10.17436 -10.16543 -10.16021 -1.04948 -0.91600 Alpha occ. eigenvalues -- -0.82046 -0.72789 -0.71676 -0.61715 -0.59349 Alpha occ. eigenvalues -- -0.54494 -0.51954 -0.47916 -0.47089 -0.43213 Alpha occ. eigenvalues -- -0.41494 -0.39740 -0.37564 -0.35338 -0.35006 Alpha occ. eigenvalues -- -0.33873 -0.28378 -0.21840 -0.18624 Alpha virt. eigenvalues -- 0.02116 0.03827 0.06973 0.07462 0.11337 Alpha virt. eigenvalues -- 0.11959 0.17401 0.18240 0.18651 0.20631 Alpha virt. eigenvalues -- 0.26071 0.27971 0.31242 0.33383 0.38507 Alpha virt. eigenvalues -- 0.39167 0.47285 0.51198 0.53454 0.55579 Alpha virt. eigenvalues -- 0.58853 0.59326 0.60808 0.61361 0.62266 Alpha virt. eigenvalues -- 0.62727 0.63513 0.65604 0.67948 0.68350 Alpha virt. eigenvalues -- 0.68630 0.76017 0.76140 0.78412 0.84511 Alpha virt. eigenvalues -- 0.85023 0.86675 0.87988 0.88990 0.91669 Alpha virt. eigenvalues -- 0.92584 0.95160 0.96450 0.99953 1.03280 Alpha virt. eigenvalues -- 1.04731 1.05706 1.14714 1.17215 1.20434 Alpha virt. eigenvalues -- 1.25370 1.26365 1.34168 1.34593 1.38732 Alpha virt. eigenvalues -- 1.40234 1.46736 1.49587 1.49874 1.50375 Alpha virt. eigenvalues -- 1.59742 1.66554 1.74183 1.74188 1.77402 Alpha virt. eigenvalues -- 1.78629 1.85805 1.91567 1.92282 1.94018 Alpha virt. eigenvalues -- 1.96360 1.98435 1.99038 2.05360 2.08546 Alpha virt. eigenvalues -- 2.15609 2.20754 2.20936 2.28907 2.31384 Alpha virt. eigenvalues -- 2.32709 2.38364 2.41849 2.42298 2.51090 Alpha virt. eigenvalues -- 2.52623 2.57065 2.64016 2.66928 2.68516 Alpha virt. eigenvalues -- 2.76980 2.79506 2.87700 2.92801 2.99790 Alpha virt. eigenvalues -- 3.17204 3.43163 3.82828 3.94595 4.10201 Alpha virt. eigenvalues -- 4.13710 4.20062 4.36416 4.44901 4.75390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.460215 0.503564 0.013876 -0.042066 -0.004259 0.544543 2 C 0.503564 5.268570 0.478982 -0.075811 -0.041685 -0.086457 3 C 0.013876 0.478982 4.439114 0.542700 -0.001468 -0.033549 4 C -0.042066 -0.075811 0.542700 5.030468 0.540127 -0.049331 5 C -0.004259 -0.041685 -0.001468 0.540127 4.823839 0.538312 6 C 0.544543 -0.086457 -0.033549 -0.049331 0.538312 4.984199 7 O 0.274132 -0.052325 0.004196 0.000558 0.002627 -0.049351 8 N 0.003670 -0.057938 0.279100 -0.070881 0.004955 0.000828 9 H -0.033327 -0.004567 0.000670 -0.000009 -0.000226 0.006368 10 H -0.044091 0.325606 -0.036536 0.006253 0.000144 0.005632 11 H -0.000184 -0.009207 -0.014648 0.005601 -0.000128 -0.000010 12 H -0.000037 0.005260 -0.016451 -0.007470 -0.000066 -0.000003 13 H 0.000496 0.006217 -0.045086 0.348883 -0.038574 0.004665 14 H 0.004374 0.001021 0.003607 -0.039069 0.356709 -0.039974 15 H -0.037807 0.006813 0.000283 0.004843 -0.041278 0.349131 7 8 9 10 11 12 1 C 0.274132 0.003670 -0.033327 -0.044091 -0.000184 -0.000037 2 C -0.052325 -0.057938 -0.004567 0.325606 -0.009207 0.005260 3 C 0.004196 0.279100 0.000670 -0.036536 -0.014648 -0.016451 4 C 0.000558 -0.070881 -0.000009 0.006253 0.005601 -0.007470 5 C 0.002627 0.004955 -0.000226 0.000144 -0.000128 -0.000066 6 C -0.049351 0.000828 0.006368 0.005632 -0.000010 -0.000003 7 O 8.235915 -0.000034 0.240065 -0.006223 0.000000 0.000000 8 N -0.000034 7.060644 -0.000012 -0.009436 0.317039 0.320779 9 H 0.240065 -0.000012 0.384731 0.008105 0.000005 0.000000 10 H -0.006223 -0.009436 0.008105 0.658746 0.006536 -0.000109 11 H 0.000000 0.317039 0.000005 0.006536 0.402489 -0.029969 12 H 0.000000 0.320779 0.000000 -0.000109 -0.029969 0.388375 13 H 0.000002 -0.008553 -0.000001 -0.000181 -0.000094 0.006238 14 H -0.000065 -0.000134 0.000006 0.000014 0.000003 -0.000007 15 H -0.001418 0.000004 -0.000308 -0.000177 0.000000 0.000000 13 14 15 1 C 0.000496 0.004374 -0.037807 2 C 0.006217 0.001021 0.006813 3 C -0.045086 0.003607 0.000283 4 C 0.348883 -0.039069 0.004843 5 C -0.038574 0.356709 -0.041278 6 C 0.004665 -0.039974 0.349131 7 O 0.000002 -0.000065 -0.001418 8 N -0.008553 -0.000134 0.000004 9 H -0.000001 0.000006 -0.000308 10 H -0.000181 0.000014 -0.000177 11 H -0.000094 0.000003 0.000000 12 H 0.006238 -0.000007 0.000000 13 H 0.618375 -0.005856 -0.000150 14 H -0.005856 0.589480 -0.005862 15 H -0.000150 -0.005862 0.592673 Mulliken atomic charges: 1 1 C 0.356902 2 C -0.268044 3 C 0.385209 4 C -0.194795 5 C -0.139026 6 C -0.175003 7 O -0.648079 8 N -0.840031 9 H 0.398499 10 H 0.085717 11 H 0.322567 12 H 0.333458 13 H 0.113619 14 H 0.135753 15 H 0.133253 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356902 2 C -0.182327 3 C 0.385209 4 C -0.081175 5 C -0.003274 6 C -0.041750 7 O -0.249579 8 N -0.184006 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.680200 2 C -0.289041 3 C 0.668325 4 C -0.267876 5 C 0.209275 6 C -0.291687 7 O -0.696487 8 N -0.770951 9 H 0.266691 10 H -0.008825 11 H 0.203886 12 H 0.217745 13 H 0.013300 14 H 0.022208 15 H 0.043236 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.680200 2 C -0.297866 3 C 0.668325 4 C -0.254576 5 C 0.231483 6 C -0.248451 7 O -0.429796 8 N -0.349320 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 933.9705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4291 Y= -1.6641 Z= 0.0009 Tot= 2.9445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2029 YY= -36.2786 ZZ= -50.7957 XY= 0.0770 XZ= -0.0004 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5562 YY= 6.4805 ZZ= -8.0366 XY= 0.0770 XZ= -0.0004 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2027 YYY= -20.3735 ZZZ= 0.0032 XYY= 4.8465 XXY= -8.9714 XXZ= 0.0055 XZZ= 3.6015 YZZ= -3.2727 YYZ= 0.0057 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.0791 YYYY= -346.4042 ZZZZ= -49.8161 XXXY= 10.2408 XXXZ= -0.0065 YYYX= -10.7723 YYYZ= 0.0246 ZZZX= 0.0033 ZZZY= 0.0607 XXYY= -144.2887 XXZZ= -139.6481 YYZZ= -84.8441 XXYZ= -0.0036 YYXZ= -0.0003 ZZXY= -4.1235 N-N= 3.455600818644D+02 E-N=-1.535757829537D+03 KE= 3.594078683413D+02 Exact polarizability: 94.806 2.349 84.687 -0.001 -0.018 25.515 Approx polarizability: 156.383 4.020 136.879 -0.001 -0.030 38.121 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000568464 0.001316030 -0.000001075 2 6 -0.000254608 0.000008159 0.000000148 3 6 0.001067625 0.000900044 0.000001568 4 6 -0.000173922 -0.000507143 -0.000000560 5 6 -0.000212820 0.000312358 0.000000108 6 6 0.000305997 -0.000778370 0.000000097 7 8 0.000918603 -0.000849659 0.000001076 8 7 -0.000977508 -0.000719104 -0.000003415 9 1 -0.000235857 0.000235305 -0.000000603 10 1 0.000043469 -0.000283421 0.000000307 11 1 0.000075319 0.000250269 0.000000734 12 1 0.000016496 0.000178866 0.000001630 13 1 0.000176461 0.000040654 -0.000000081 14 1 -0.000014598 -0.000208883 0.000000160 15 1 -0.000166193 0.000104895 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316030 RMS 0.000438359 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 345.5600818644 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) = -362.816274799 A.U. after 7 cycles Convg = 0.9019D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 68.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16850 -14.34062 -10.23811 -10.22718 -10.17941 Alpha occ. eigenvalues -- -10.17356 -10.16710 -10.16181 -1.04789 -0.91503 Alpha occ. eigenvalues -- -0.82120 -0.72853 -0.71735 -0.61725 -0.59373 Alpha occ. eigenvalues -- -0.54438 -0.51907 -0.48018 -0.47027 -0.43260 Alpha occ. eigenvalues -- -0.41618 -0.39691 -0.37632 -0.35269 -0.35079 Alpha occ. eigenvalues -- -0.33980 -0.28462 -0.21823 -0.18670 Alpha virt. eigenvalues -- 0.02005 0.03763 0.07452 0.07760 0.11156 Alpha virt. eigenvalues -- 0.12060 0.17334 0.18049 0.18564 0.20111 Alpha virt. eigenvalues -- 0.26166 0.27918 0.31059 0.33383 0.38415 Alpha virt. eigenvalues -- 0.39152 0.47202 0.51148 0.53376 0.55520 Alpha virt. eigenvalues -- 0.58771 0.59302 0.60718 0.61268 0.62096 Alpha virt. eigenvalues -- 0.62750 0.63321 0.65571 0.67801 0.68439 Alpha virt. eigenvalues -- 0.68566 0.76200 0.76261 0.78335 0.84227 Alpha virt. eigenvalues -- 0.85241 0.86375 0.88110 0.89203 0.91547 Alpha virt. eigenvalues -- 0.92491 0.95052 0.96626 0.99819 1.03290 Alpha virt. eigenvalues -- 1.04754 1.05729 1.14640 1.17027 1.20437 Alpha virt. eigenvalues -- 1.25298 1.26459 1.34193 1.34513 1.38772 Alpha virt. eigenvalues -- 1.40198 1.46690 1.49437 1.49891 1.50198 Alpha virt. eigenvalues -- 1.59786 1.66671 1.74218 1.74335 1.77370 Alpha virt. eigenvalues -- 1.78556 1.85809 1.91496 1.92298 1.93939 Alpha virt. eigenvalues -- 1.96389 1.98330 1.99034 2.05257 2.08513 Alpha virt. eigenvalues -- 2.15523 2.20582 2.20980 2.28911 2.31296 Alpha virt. eigenvalues -- 2.32613 2.38431 2.41882 2.42420 2.51097 Alpha virt. eigenvalues -- 2.52650 2.57089 2.63900 2.66836 2.68435 Alpha virt. eigenvalues -- 2.76898 2.79436 2.87668 2.92808 2.99797 Alpha virt. eigenvalues -- 3.17184 3.43077 3.82981 3.94734 4.10095 Alpha virt. eigenvalues -- 4.13625 4.19976 4.36290 4.44849 4.75328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454122 0.503425 0.014026 -0.041713 -0.004046 0.544400 2 C 0.503425 5.266168 0.477738 -0.075935 -0.041973 -0.086793 3 C 0.014026 0.477738 4.435953 0.542352 -0.001116 -0.033333 4 C -0.041713 -0.075935 0.542352 5.033399 0.540175 -0.049234 5 C -0.004046 -0.041973 -0.001116 0.540175 4.827975 0.537979 6 C 0.544400 -0.086793 -0.033333 -0.049234 0.537979 4.988051 7 O 0.275839 -0.052039 0.004179 0.000562 0.002655 -0.049694 8 N 0.003596 -0.057681 0.282159 -0.070989 0.004966 0.000839 9 H -0.032701 -0.004386 0.000676 -0.000011 -0.000219 0.006306 10 H -0.042754 0.328536 -0.035668 0.006097 0.000190 0.005512 11 H -0.000166 -0.008954 -0.014428 0.005514 -0.000124 -0.000011 12 H -0.000040 0.005248 -0.017081 -0.007579 -0.000066 -0.000003 13 H 0.000478 0.006359 -0.044599 0.347435 -0.040235 0.004739 14 H 0.004458 0.001009 0.003707 -0.040350 0.355055 -0.041220 15 H -0.037048 0.006947 0.000264 0.004905 -0.042863 0.347849 7 8 9 10 11 12 1 C 0.275839 0.003596 -0.032701 -0.042754 -0.000166 -0.000040 2 C -0.052039 -0.057681 -0.004386 0.328536 -0.008954 0.005248 3 C 0.004179 0.282159 0.000676 -0.035668 -0.014428 -0.017081 4 C 0.000562 -0.070989 -0.000011 0.006097 0.005514 -0.007579 5 C 0.002655 0.004966 -0.000219 0.000190 -0.000124 -0.000066 6 C -0.049694 0.000839 0.006306 0.005512 -0.000011 -0.000003 7 O 8.232894 -0.000034 0.241368 -0.006078 0.000000 0.000000 8 N -0.000034 7.055212 -0.000012 -0.009092 0.317767 0.320868 9 H 0.241368 -0.000012 0.377999 0.007784 0.000005 0.000000 10 H -0.006078 -0.009092 0.007784 0.642815 0.006285 -0.000102 11 H 0.000000 0.317767 0.000005 0.006285 0.394710 -0.029482 12 H 0.000000 0.320868 0.000000 -0.000102 -0.029482 0.389913 13 H 0.000002 -0.008677 -0.000001 -0.000180 -0.000098 0.006280 14 H -0.000066 -0.000137 0.000006 0.000014 0.000003 -0.000007 15 H -0.001417 0.000004 -0.000308 -0.000176 0.000000 0.000000 13 14 15 1 C 0.000478 0.004458 -0.037048 2 C 0.006359 0.001009 0.006947 3 C -0.044599 0.003707 0.000264 4 C 0.347435 -0.040350 0.004905 5 C -0.040235 0.355055 -0.042863 6 C 0.004739 -0.041220 0.347849 7 O 0.000002 -0.000066 -0.001417 8 N -0.008677 -0.000137 0.000004 9 H -0.000001 0.000006 -0.000308 10 H -0.000180 0.000014 -0.000176 11 H -0.000098 0.000003 0.000000 12 H 0.006280 -0.000007 0.000000 13 H 0.627806 -0.006066 -0.000153 14 H -0.006066 0.605547 -0.006054 15 H -0.000153 -0.006054 0.600696 Mulliken atomic charges: 1 1 C 0.358124 2 C -0.267670 3 C 0.385171 4 C -0.194628 5 C -0.138352 6 C -0.175385 7 O -0.648171 8 N -0.838791 9 H 0.403494 10 H 0.096817 11 H 0.328978 12 H 0.332052 13 H 0.106910 14 H 0.124099 15 H 0.127353 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358124 2 C -0.170853 3 C 0.385171 4 C -0.087718 5 C -0.014253 6 C -0.048032 7 O -0.244678 8 N -0.177761 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.686819 2 C -0.292592 3 C 0.673943 4 C -0.270897 5 C 0.209084 6 C -0.295266 7 O -0.699213 8 N -0.772360 9 H 0.273711 10 H -0.000772 11 H 0.210821 12 H 0.216996 13 H 0.008337 14 H 0.012778 15 H 0.038610 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.686819 2 C -0.293363 3 C 0.673943 4 C -0.262560 5 C 0.221861 6 C -0.256655 7 O -0.425502 8 N -0.344543 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 934.0208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4404 Y= -2.0706 Z= -0.1215 Tot= 3.2028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1135 YY= -36.4288 ZZ= -50.8028 XY= 0.1016 XZ= 0.0067 YZ= -0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6682 YY= 6.3529 ZZ= -8.0211 XY= 0.1016 XZ= 0.0067 YZ= -0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2960 YYY= -22.8807 ZZZ= -0.1470 XYY= 4.7857 XXY= -10.0978 XXZ= -0.3052 XZZ= 3.5875 YZZ= -3.4939 YYZ= -0.2030 XYZ= -0.0111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.2577 YYYY= -348.6415 ZZZZ= -49.8346 XXXY= 10.5352 XXXZ= 0.0712 YYYX= -10.6662 YYYZ= -0.1272 ZZZX= 0.0154 ZZZY= 0.0368 XXYY= -143.8312 XXZZ= -139.6012 YYZZ= -84.9701 XXYZ= 0.0826 YYXZ= 0.0095 ZZXY= -4.1050 N-N= 3.455600818644D+02 E-N=-1.535746146110D+03 KE= 3.594045735221D+02 Exact polarizability: 95.146 2.375 84.610 -0.001 -0.018 25.515 Approx polarizability: 157.236 4.064 136.558 -0.004 -0.033 38.122 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176526 -0.000037122 -0.000351377 2 6 -0.000084511 -0.000038583 0.000528517 3 6 0.000026908 -0.000058326 -0.000448722 4 6 -0.000053313 0.000057242 0.000457757 5 6 -0.000133226 -0.000066930 0.000142667 6 6 0.000180755 -0.000061417 0.000418293 7 8 -0.000192226 0.000124403 0.000782722 8 7 0.000055172 0.000085737 0.001386620 9 1 0.000045143 -0.000076263 -0.000642960 10 1 0.000025512 0.000035054 -0.000244598 11 1 0.000003603 -0.000014410 -0.000665330 12 1 -0.000003194 -0.000017733 -0.000666771 13 1 0.000028887 0.000012753 -0.000240077 14 1 -0.000014796 0.000022861 -0.000198992 15 1 -0.000061240 0.000032735 -0.000257748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386620 RMS 0.000341834 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. 134 basis functions, 252 primitive gaussians, 134 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600818644 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 134 NBsUse= 134 1.00D-06 NBFU= 134 The nuclear repulsion energy is now 345.5600818644 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) = -362.816276317 A.U. after 7 cycles Convg = 0.9312D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 134 NOA= 29 NOB= 29 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 68.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16850 -14.34062 -10.23811 -10.22718 -10.17941 Alpha occ. eigenvalues -- -10.17356 -10.16710 -10.16181 -1.04789 -0.91503 Alpha occ. eigenvalues -- -0.82120 -0.72853 -0.71735 -0.61725 -0.59373 Alpha occ. eigenvalues -- -0.54438 -0.51907 -0.48018 -0.47027 -0.43260 Alpha occ. eigenvalues -- -0.41618 -0.39691 -0.37632 -0.35269 -0.35079 Alpha occ. eigenvalues -- -0.33980 -0.28462 -0.21823 -0.18670 Alpha virt. eigenvalues -- 0.02005 0.03762 0.07452 0.07760 0.11156 Alpha virt. eigenvalues -- 0.12060 0.17334 0.18049 0.18564 0.20111 Alpha virt. eigenvalues -- 0.26166 0.27918 0.31059 0.33383 0.38415 Alpha virt. eigenvalues -- 0.39152 0.47202 0.51147 0.53376 0.55520 Alpha virt. eigenvalues -- 0.58771 0.59302 0.60718 0.61268 0.62096 Alpha virt. eigenvalues -- 0.62750 0.63321 0.65571 0.67801 0.68439 Alpha virt. eigenvalues -- 0.68566 0.76200 0.76261 0.78335 0.84227 Alpha virt. eigenvalues -- 0.85241 0.86375 0.88110 0.89203 0.91547 Alpha virt. eigenvalues -- 0.92491 0.95052 0.96626 0.99819 1.03290 Alpha virt. eigenvalues -- 1.04754 1.05729 1.14640 1.17027 1.20437 Alpha virt. eigenvalues -- 1.25298 1.26459 1.34193 1.34513 1.38772 Alpha virt. eigenvalues -- 1.40198 1.46690 1.49437 1.49891 1.50198 Alpha virt. eigenvalues -- 1.59786 1.66672 1.74218 1.74335 1.77370 Alpha virt. eigenvalues -- 1.78556 1.85809 1.91496 1.92298 1.93938 Alpha virt. eigenvalues -- 1.96389 1.98330 1.99034 2.05257 2.08513 Alpha virt. eigenvalues -- 2.15523 2.20581 2.20981 2.28911 2.31296 Alpha virt. eigenvalues -- 2.32613 2.38431 2.41882 2.42420 2.51097 Alpha virt. eigenvalues -- 2.52650 2.57089 2.63900 2.66836 2.68435 Alpha virt. eigenvalues -- 2.76898 2.79436 2.87668 2.92808 2.99797 Alpha virt. eigenvalues -- 3.17184 3.43077 3.82981 3.94734 4.10095 Alpha virt. eigenvalues -- 4.13625 4.19976 4.36290 4.44849 4.75328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.454118 0.503426 0.014027 -0.041713 -0.004046 0.544400 2 C 0.503426 5.266165 0.477737 -0.075935 -0.041973 -0.086793 3 C 0.014027 0.477737 4.435950 0.542351 -0.001116 -0.033332 4 C -0.041713 -0.075935 0.542351 5.033401 0.540175 -0.049234 5 C -0.004046 -0.041973 -0.001116 0.540175 4.827979 0.537978 6 C 0.544400 -0.086793 -0.033332 -0.049234 0.537978 4.988054 7 O 0.275840 -0.052039 0.004179 0.000562 0.002655 -0.049695 8 N 0.003596 -0.057681 0.282160 -0.070989 0.004966 0.000839 9 H -0.032701 -0.004386 0.000676 -0.000011 -0.000219 0.006306 10 H -0.042753 0.328537 -0.035667 0.006097 0.000190 0.005512 11 H -0.000166 -0.008953 -0.014428 0.005514 -0.000124 -0.000011 12 H -0.000040 0.005248 -0.017082 -0.007579 -0.000066 -0.000003 13 H 0.000478 0.006359 -0.044599 0.347435 -0.040236 0.004739 14 H 0.004458 0.001009 0.003707 -0.040351 0.355054 -0.041221 15 H -0.037048 0.006947 0.000264 0.004905 -0.042864 0.347848 7 8 9 10 11 12 1 C 0.275840 0.003596 -0.032701 -0.042753 -0.000166 -0.000040 2 C -0.052039 -0.057681 -0.004386 0.328537 -0.008953 0.005248 3 C 0.004179 0.282160 0.000676 -0.035667 -0.014428 -0.017082 4 C 0.000562 -0.070989 -0.000011 0.006097 0.005514 -0.007579 5 C 0.002655 0.004966 -0.000219 0.000190 -0.000124 -0.000066 6 C -0.049695 0.000839 0.006306 0.005512 -0.000011 -0.000003 7 O 8.232893 -0.000034 0.241369 -0.006078 0.000000 0.000000 8 N -0.000034 7.055211 -0.000012 -0.009092 0.317768 0.320868 9 H 0.241369 -0.000012 0.377994 0.007783 0.000005 0.000000 10 H -0.006078 -0.009092 0.007783 0.642807 0.006285 -0.000102 11 H 0.000000 0.317768 0.000005 0.006285 0.394704 -0.029482 12 H 0.000000 0.320868 0.000000 -0.000102 -0.029482 0.389913 13 H 0.000002 -0.008677 -0.000001 -0.000180 -0.000098 0.006280 14 H -0.000066 -0.000137 0.000006 0.000014 0.000003 -0.000007 15 H -0.001417 0.000004 -0.000308 -0.000176 0.000000 0.000000 13 14 15 1 C 0.000478 0.004458 -0.037048 2 C 0.006359 0.001009 0.006947 3 C -0.044599 0.003707 0.000264 4 C 0.347435 -0.040351 0.004905 5 C -0.040236 0.355054 -0.042864 6 C 0.004739 -0.041221 0.347848 7 O 0.000002 -0.000066 -0.001417 8 N -0.008677 -0.000137 0.000004 9 H -0.000001 0.000006 -0.000308 10 H -0.000180 0.000014 -0.000176 11 H -0.000098 0.000003 0.000000 12 H 0.006280 -0.000007 0.000000 13 H 0.627811 -0.006067 -0.000153 14 H -0.006067 0.605557 -0.006054 15 H -0.000153 -0.006054 0.600700 Mulliken atomic charges: 1 1 C 0.358125 2 C -0.267669 3 C 0.385172 4 C -0.194628 5 C -0.138352 6 C -0.175386 7 O -0.648172 8 N -0.838792 9 H 0.403497 10 H 0.096822 11 H 0.328984 12 H 0.332051 13 H 0.106906 14 H 0.124092 15 H 0.127350 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358125 2 C -0.170846 3 C 0.385172 4 C -0.087722 5 C -0.014261 6 C -0.048036 7 O -0.244675 8 N -0.177757 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.686823 2 C -0.292593 3 C 0.673947 4 C -0.270899 5 C 0.209083 6 C -0.295268 7 O -0.699216 8 N -0.772362 9 H 0.273717 10 H -0.000768 11 H 0.210826 12 H 0.216996 13 H 0.008334 14 H 0.012772 15 H 0.038608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.686823 2 C -0.293361 3 C 0.673947 4 C -0.262565 5 C 0.221855 6 C -0.256660 7 O -0.425499 8 N -0.344540 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 934.0209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4404 Y= -2.0708 Z= 0.1236 Tot= 3.2030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1134 YY= -36.4288 ZZ= -50.8028 XY= 0.1016 XZ= -0.0075 YZ= 0.0133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6682 YY= 6.3529 ZZ= -8.0211 XY= 0.1016 XZ= -0.0075 YZ= 0.0133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2960 YYY= -22.8819 ZZZ= 0.1538 XYY= 4.7856 XXY= -10.0983 XXZ= 0.3168 XZZ= 3.5875 YZZ= -3.4942 YYZ= 0.2156 XYZ= 0.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.2572 YYYY= -348.6424 ZZZZ= -49.8346 XXXY= 10.5354 XXXZ= -0.0843 YYYX= -10.6662 YYYZ= 0.1773 ZZZX= -0.0089 ZZZY= 0.0848 XXYY= -143.8309 XXZZ= -139.6011 YYZZ= -84.9703 XXYZ= -0.0901 YYXZ= -0.0101 ZZXY= -4.1050 N-N= 3.455600818644D+02 E-N=-1.535746140729D+03 KE= 3.594045708978D+02 Exact polarizability: 95.147 2.375 84.610 0.000 -0.018 25.515 Approx polarizability: 157.236 4.064 136.558 0.002 -0.027 38.122 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176917 -0.000037833 0.000349793 2 6 -0.000084457 -0.000038797 -0.000527883 3 6 0.000026320 -0.000058667 0.000452089 4 6 -0.000053321 0.000057216 -0.000458965 5 6 -0.000133233 -0.000067163 -0.000142148 6 6 0.000180780 -0.000061254 -0.000418295 7 8 -0.000192939 0.000124443 -0.000780554 8 7 0.000055824 0.000085244 -0.001392716 9 1 0.000045364 -0.000076013 0.000641478 10 1 0.000025511 0.000035396 0.000244901 11 1 0.000003533 -0.000014065 0.000666337 12 1 -0.000003168 -0.000017432 0.000669683 13 1 0.000028812 0.000012895 0.000239785 14 1 -0.000014787 0.000023165 0.000199051 15 1 -0.000061157 0.000032866 0.000257443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392716 RMS 0.000342466 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 6.7343837426D-04 Isotropic polarizability= 68.42 Bohr**3. 1 2 3 1 0.951496D+02 2 0.237455D+01 0.846105D+02 3 -0.830712D-03 -0.182718D-01 0.255148D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.8738244889D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 2.2761193257D-03 Max difference in off-diagonal hyperpolarizabilities= 1.4191197698D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.479814D+02 K= 2 block: 1 2 1 0.182029D+03 2 0.134476D+02 -0.383019D+02 K= 3 block: 1 2 3 1 -0.480901D-01 2 -0.245997D-02 0.182984D-01 3 -0.832895D-01 0.142007D-01 0.639576D-04 Full mass-weighted force constant matrix: Low frequencies --- -474.5867 -0.0003 0.0005 0.0008 7.3694 8.8597 Low frequencies --- 10.6544 221.1854 232.6264 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.4094517 3.9869495 65.1215184 Diagonal vibrational hyperpolarizability: -12.6075681 -10.4583046 0.0950049 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 -- -474.5865 221.1849 232.6261 Red. masses -- 1.2504 4.3567 3.9240 Frc consts -- 0.1659 0.1256 0.1251 IR Inten -- 270.3311 2.4535 0.7702 Raman Activ -- 0.8509 0.8830 2.6040 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.11 2 6 0.00 0.00 -0.01 0.00 0.00 0.37 0.00 0.00 -0.15 3 6 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 0.02 4 6 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 0.28 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.29 7 8 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.22 8 7 0.00 0.00 0.13 0.00 0.00 -0.26 0.00 0.00 -0.06 9 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.44 10 1 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 -0.18 11 1 0.00 0.00 -0.71 0.00 0.00 -0.36 0.00 0.00 -0.26 12 1 0.00 0.00 -0.69 0.00 0.00 -0.49 0.00 0.00 0.07 13 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.55 14 1 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 15 1 0.00 0.00 0.00 0.00 0.00 -0.37 0.00 0.00 -0.39 4 5 6 A A A Frequencies -- 320.9956 350.4516 363.3370 Red. masses -- 3.4522 1.1054 1.0413 Frc consts -- 0.2096 0.0800 0.0810 IR Inten -- 0.6450 106.4484 16.4498 Raman Activ -- 1.7163 4.2680 0.2784 Depolar (P) -- 0.6608 0.7500 0.7500 Depolar (U) -- 0.7958 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.01 -0.15 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 3 6 0.01 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.04 5 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.04 -0.07 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 7 8 0.15 0.19 0.00 0.00 0.00 0.07 0.00 0.00 0.02 8 7 -0.17 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.41 0.15 0.00 0.00 0.00 -0.92 0.00 0.00 -0.33 10 1 0.03 -0.14 0.00 0.00 0.00 0.15 0.00 0.00 -0.11 11 1 -0.51 0.22 0.00 0.00 0.00 -0.24 0.00 0.00 0.64 12 1 0.01 0.51 0.00 0.00 0.00 0.23 0.00 0.00 -0.67 13 1 0.01 -0.13 0.00 0.00 0.00 -0.03 0.00 0.00 0.12 14 1 -0.03 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 15 1 -0.03 -0.09 0.00 0.00 0.00 -0.09 0.00 0.00 -0.03 7 8 9 A A A Frequencies -- 459.3657 464.2633 529.1592 Red. masses -- 2.8389 3.0501 6.7433 Frc consts -- 0.3530 0.3873 1.1125 IR Inten -- 7.6572 14.7399 1.4671 Raman Activ -- 0.0118 0.0761 4.1714 Depolar (P) -- 0.7500 0.1351 0.7493 Depolar (U) -- 0.8571 0.2380 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.09 0.14 0.00 -0.14 0.16 0.00 2 6 0.00 0.00 0.11 0.13 0.03 0.00 -0.07 -0.01 0.00 3 6 0.00 0.00 -0.14 0.08 -0.13 0.00 -0.12 -0.16 0.00 4 6 0.00 0.00 -0.15 0.00 -0.14 0.00 0.28 -0.14 0.00 5 6 0.00 0.00 0.25 -0.10 0.00 0.00 0.26 0.00 0.00 6 6 0.00 0.00 -0.15 0.02 0.16 0.00 0.26 0.11 0.00 7 8 0.00 0.00 0.04 -0.08 -0.17 0.00 -0.22 0.19 0.00 8 7 0.00 0.00 0.04 -0.05 0.10 0.00 -0.18 -0.16 0.00 9 1 0.00 0.00 0.14 -0.42 -0.10 0.00 -0.17 0.19 0.00 10 1 0.00 0.00 0.50 0.31 0.02 0.00 0.20 -0.02 0.00 11 1 0.00 0.00 0.28 -0.37 0.12 0.00 -0.18 -0.16 0.00 12 1 0.00 0.00 -0.12 0.12 0.39 0.00 -0.19 -0.17 0.00 13 1 0.00 0.00 -0.02 -0.06 -0.25 0.00 0.37 0.02 0.00 14 1 0.00 0.00 0.69 -0.27 0.01 0.00 0.06 0.00 0.00 15 1 0.00 0.00 -0.04 -0.05 0.30 0.00 0.38 -0.10 0.00 10 11 12 A A A Frequencies -- 549.1612 629.2166 692.9428 Red. masses -- 6.8527 4.0864 2.0274 Frc consts -- 1.2176 0.9532 0.5736 IR Inten -- 1.8764 1.2468 6.5318 Raman Activ -- 7.1226 0.4089 0.0233 Depolar (P) -- 0.3315 0.7500 0.7500 Depolar (U) -- 0.4979 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.04 0.00 0.00 0.00 0.37 0.00 0.00 0.14 2 6 -0.01 0.29 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 3 6 -0.27 0.03 0.00 0.00 0.00 -0.35 0.00 0.00 0.14 4 6 -0.14 0.03 0.00 0.00 0.00 0.05 0.00 0.00 -0.11 5 6 0.01 -0.17 0.00 0.00 0.00 0.01 0.00 0.00 0.15 6 6 0.18 0.04 0.00 0.00 0.00 -0.06 0.00 0.00 -0.12 7 8 0.27 -0.10 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 8 7 -0.29 -0.12 0.00 0.00 0.00 0.07 0.00 0.00 -0.01 9 1 0.17 -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 10 1 0.01 0.28 0.00 0.00 0.00 0.07 0.00 0.00 -0.68 11 1 -0.21 -0.12 0.00 0.00 0.00 0.07 0.00 0.00 -0.04 12 1 -0.35 -0.20 0.00 0.00 0.00 0.22 0.00 0.00 0.00 13 1 0.01 0.27 0.00 0.00 0.00 0.56 0.00 0.00 -0.49 14 1 0.00 -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.05 0.28 0.00 0.00 0.00 -0.59 0.00 0.00 -0.44 13 14 15 A A A Frequencies -- 762.0590 763.4762 804.2326 Red. masses -- 1.2590 6.8555 2.0543 Frc consts -- 0.4308 2.3544 0.7828 IR Inten -- 14.3438 3.7284 55.1678 Raman Activ -- 5.7842 17.4486 1.4322 Depolar (P) -- 0.7500 0.1408 0.7500 Depolar (U) -- 0.8571 0.2469 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.02 -0.06 0.00 0.00 0.00 -0.13 2 6 0.00 0.00 -0.06 -0.01 -0.20 0.00 0.00 0.00 0.20 3 6 0.00 0.00 -0.04 -0.04 -0.08 0.00 0.00 0.00 -0.16 4 6 0.00 0.00 0.08 0.15 0.09 0.00 0.00 0.00 0.07 5 6 0.00 0.00 0.06 0.01 0.52 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.07 -0.13 0.12 0.00 0.00 0.00 0.05 7 8 0.00 0.00 0.00 0.19 -0.15 0.00 0.00 0.00 0.03 8 7 0.00 0.00 0.01 -0.20 -0.14 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.08 0.09 -0.14 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.45 0.01 -0.21 0.00 0.00 0.00 -0.89 11 1 0.00 0.00 0.09 -0.16 -0.14 0.00 0.00 0.00 0.03 12 1 0.00 0.00 -0.06 -0.24 -0.20 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.57 0.04 -0.08 0.00 0.00 0.00 -0.23 14 1 0.00 0.00 -0.41 -0.01 0.52 0.00 0.00 0.00 -0.19 15 1 0.00 0.00 -0.51 -0.03 -0.05 0.00 0.00 0.00 -0.16 16 17 18 A A A Frequencies -- 833.8006 953.5134 979.1710 Red. masses -- 1.4627 1.2389 2.3958 Frc consts -- 0.5991 0.6637 1.3534 IR Inten -- 0.5132 0.1316 11.4059 Raman Activ -- 2.3315 1.2118 0.9905 Depolar (P) -- 0.7500 0.7500 0.1114 Depolar (U) -- 0.8571 0.8571 0.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.06 0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.17 0.00 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.01 0.05 -0.05 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.05 -0.11 0.17 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.13 0.05 0.02 0.00 6 6 0.00 0.00 0.13 0.00 0.00 0.05 -0.04 -0.12 0.00 7 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.09 0.04 0.00 8 7 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.10 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.00 -0.15 0.06 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 -0.02 0.42 0.00 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.00 -0.49 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.24 0.00 13 1 0.00 0.00 0.65 0.00 0.00 -0.32 -0.09 0.22 0.00 14 1 0.00 0.00 -0.06 0.00 0.00 0.86 0.51 0.02 0.00 15 1 0.00 0.00 -0.72 0.00 0.00 -0.36 -0.01 -0.19 0.00 19 20 21 A A A Frequencies -- 1007.8358 1060.7781 1120.2246 Red. masses -- 5.8695 1.5649 1.4195 Frc consts -- 3.5126 1.0375 1.0496 IR Inten -- 2.0707 2.0789 8.9767 Raman Activ -- 25.9101 1.4800 6.0125 Depolar (P) -- 0.0996 0.1063 0.5448 Depolar (U) -- 0.1812 0.1922 0.7053 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.02 0.00 2 6 0.01 0.41 0.00 -0.10 0.07 0.00 -0.05 -0.05 0.00 3 6 0.01 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 4 6 0.28 -0.19 0.00 -0.06 0.00 0.00 0.09 0.05 0.00 5 6 0.01 0.07 0.00 -0.01 0.06 0.00 0.01 -0.08 0.00 6 6 -0.32 -0.23 0.00 0.09 0.02 0.00 -0.09 0.05 0.00 7 8 0.00 0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 8 7 -0.01 -0.03 0.00 0.09 -0.08 0.00 0.03 -0.05 0.00 9 1 -0.05 0.02 0.00 0.15 -0.03 0.00 -0.10 0.01 0.00 10 1 0.01 0.42 0.00 -0.36 0.08 0.00 -0.21 -0.05 0.00 11 1 -0.14 -0.02 0.00 -0.53 -0.05 0.00 -0.26 -0.04 0.00 12 1 0.07 0.11 0.00 0.40 0.47 0.00 0.17 0.20 0.00 13 1 0.24 -0.28 0.00 -0.11 -0.08 0.00 0.35 0.46 0.00 14 1 0.09 0.06 0.00 -0.13 0.07 0.00 0.06 -0.09 0.00 15 1 -0.27 -0.35 0.00 0.21 -0.20 0.00 -0.36 0.54 0.00 22 23 24 A A A Frequencies -- 1191.2056 1216.5108 1243.5682 Red. masses -- 1.1474 1.3177 1.9791 Frc consts -- 0.9593 1.1490 1.8033 IR Inten -- 78.4064 131.7444 102.9728 Raman Activ -- 2.9241 4.5049 0.7142 Depolar (P) -- 0.7079 0.3837 0.5801 Depolar (U) -- 0.8290 0.5546 0.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 -0.11 0.00 -0.17 0.08 0.00 2 6 -0.02 0.02 0.00 0.05 0.04 0.00 -0.06 0.01 0.00 3 6 0.01 0.01 0.00 -0.01 0.03 0.00 -0.10 -0.05 0.00 4 6 -0.02 -0.04 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 5 6 0.06 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 6 6 0.01 0.03 0.00 0.01 0.03 0.00 -0.04 0.03 0.00 7 8 -0.04 0.01 0.00 -0.08 -0.02 0.00 0.10 -0.06 0.00 8 7 -0.01 0.00 0.00 0.00 -0.01 0.00 0.08 0.03 0.00 9 1 0.20 -0.03 0.00 0.79 -0.16 0.00 0.10 -0.07 0.00 10 1 -0.18 0.02 0.00 0.37 0.04 0.00 0.80 0.00 0.00 11 1 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.09 0.04 0.00 12 1 -0.01 -0.01 0.00 0.03 0.04 0.00 0.14 0.13 0.00 13 1 -0.29 -0.47 0.00 0.11 0.17 0.00 0.00 0.04 0.00 14 1 0.57 0.01 0.00 -0.33 0.02 0.00 0.46 -0.03 0.00 15 1 -0.23 0.48 0.00 -0.06 0.18 0.00 -0.01 -0.04 0.00 25 26 27 A A A Frequencies -- 1365.2821 1373.0630 1387.9664 Red. masses -- 1.5544 3.4322 3.5502 Frc consts -- 1.7070 3.8124 4.0296 IR Inten -- 19.0293 32.3430 11.3994 Raman Activ -- 0.6821 5.5453 2.5190 Depolar (P) -- 0.4718 0.1967 0.4361 Depolar (U) -- 0.6411 0.3288 0.6073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.20 0.00 0.00 -0.06 0.21 0.00 2 6 0.10 0.00 0.00 0.10 -0.02 0.00 -0.12 0.03 0.00 3 6 0.02 0.00 0.00 0.12 0.28 0.00 0.25 -0.10 0.00 4 6 -0.06 -0.10 0.00 0.03 0.01 0.00 0.11 0.17 0.00 5 6 0.02 -0.02 0.00 0.11 -0.13 0.00 -0.17 -0.09 0.00 6 6 -0.07 0.13 0.00 -0.08 0.10 0.00 0.04 -0.06 0.00 7 8 -0.01 -0.03 0.00 0.08 -0.04 0.00 0.00 -0.06 0.00 8 7 -0.02 0.01 0.00 -0.08 -0.10 0.00 -0.09 -0.01 0.00 9 1 0.29 -0.08 0.00 -0.17 0.00 0.00 0.70 -0.17 0.00 10 1 -0.48 0.02 0.00 0.12 -0.01 0.00 -0.10 0.05 0.00 11 1 0.04 0.01 0.00 -0.46 -0.09 0.00 0.01 -0.03 0.00 12 1 -0.05 -0.05 0.00 -0.04 -0.01 0.00 -0.23 -0.26 0.00 13 1 0.23 0.37 0.00 -0.27 -0.51 0.00 -0.09 -0.17 0.00 14 1 0.46 -0.03 0.00 -0.37 -0.14 0.00 0.23 -0.10 0.00 15 1 0.21 -0.41 0.00 0.04 -0.15 0.00 0.05 -0.10 0.00 28 29 30 A A A Frequencies -- 1524.2777 1562.2696 1655.4880 Red. masses -- 3.0934 2.6528 5.8502 Frc consts -- 4.2347 3.8147 9.4465 IR Inten -- 44.6645 51.1292 71.6432 Raman Activ -- 1.7277 1.5292 3.7048 Depolar (P) -- 0.7452 0.7001 0.6178 Depolar (U) -- 0.8540 0.8236 0.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 0.00 -0.01 0.15 0.00 -0.07 0.30 0.00 2 6 -0.07 -0.11 0.00 0.11 -0.02 0.00 0.16 -0.14 0.00 3 6 -0.17 0.13 0.00 -0.14 -0.14 0.00 -0.16 0.27 0.00 4 6 0.14 0.05 0.00 -0.02 0.12 0.00 0.00 -0.19 0.00 5 6 -0.09 -0.09 0.00 0.21 -0.04 0.00 -0.13 0.13 0.00 6 6 -0.08 0.10 0.00 -0.10 -0.04 0.00 0.15 -0.32 0.00 7 8 -0.07 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.00 8 7 0.05 -0.04 0.00 0.04 0.04 0.00 0.04 -0.04 0.00 9 1 0.24 -0.04 0.00 0.32 -0.08 0.00 0.35 -0.08 0.00 10 1 0.20 -0.14 0.00 -0.47 -0.02 0.00 -0.27 -0.12 0.00 11 1 -0.10 -0.03 0.00 0.20 0.03 0.00 -0.26 -0.02 0.00 12 1 0.20 0.22 0.00 0.07 0.08 0.00 0.08 0.06 0.00 13 1 -0.13 -0.42 0.00 -0.30 -0.29 0.00 0.19 0.10 0.00 14 1 0.24 -0.11 0.00 -0.52 -0.03 0.00 0.13 0.14 0.00 15 1 0.25 -0.52 0.00 -0.15 -0.01 0.00 -0.22 0.36 0.00 31 32 33 A A A Frequencies -- 1666.6572 1684.0160 3151.6029 Red. masses -- 1.7313 2.3558 1.0897 Frc consts -- 2.8334 3.9363 6.3769 IR Inten -- 14.3165 357.4800 25.2675 Raman Activ -- 2.1830 33.7484 76.5005 Depolar (P) -- 0.6772 0.5747 0.2911 Depolar (U) -- 0.8076 0.7299 0.4509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 -0.10 -0.10 0.00 0.00 0.00 0.00 2 6 0.11 0.02 0.00 0.14 0.04 0.00 0.00 -0.09 0.00 3 6 -0.05 -0.01 0.00 -0.14 -0.08 0.00 0.00 0.00 0.00 4 6 0.08 0.07 0.00 0.10 0.10 0.00 0.00 0.00 0.00 5 6 -0.11 -0.02 0.00 -0.13 -0.02 0.00 0.00 0.00 0.00 6 6 0.06 0.01 0.00 0.05 0.03 0.00 0.00 0.00 0.00 7 8 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 8 7 -0.07 -0.04 0.00 0.11 0.06 0.00 0.00 0.00 0.00 9 1 -0.11 0.02 0.00 -0.12 0.03 0.00 -0.01 0.01 0.00 10 1 -0.15 0.03 0.00 -0.18 0.04 0.00 0.02 1.00 0.00 11 1 0.65 -0.06 0.00 -0.62 0.08 0.00 0.00 0.00 0.00 12 1 0.30 0.59 0.00 -0.26 -0.56 0.00 0.00 0.00 0.00 13 1 -0.04 -0.12 0.00 -0.05 -0.16 0.00 -0.02 0.01 0.00 14 1 0.13 -0.03 0.00 0.16 -0.03 0.00 0.00 0.02 0.00 15 1 0.04 0.05 0.00 0.06 0.04 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3177.7298 3195.3309 3225.1927 Red. masses -- 1.0866 1.0929 1.0935 Frc consts -- 6.4645 6.5747 6.7014 IR Inten -- 12.3519 24.1888 6.3473 Raman Activ -- 65.0652 126.4342 135.7887 Depolar (P) -- 0.6733 0.2588 0.2047 Depolar (U) -- 0.8048 0.4112 0.3398 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 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 -0.04 0.00 -0.05 0.03 0.00 -0.01 0.00 0.00 5 6 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.02 0.00 6 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.08 0.04 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.68 0.42 0.00 0.50 -0.30 0.00 0.05 -0.03 0.00 14 1 -0.01 -0.58 0.00 -0.01 -0.77 0.00 0.00 -0.24 0.00 15 1 0.08 0.04 0.00 0.20 0.11 0.00 -0.85 -0.45 0.00 37 38 39 A A A Frequencies -- 3637.4134 3752.0626 3752.5483 Red. masses -- 1.0451 1.1036 1.0668 Frc consts -- 8.1469 9.1537 8.8506 IR Inten -- 57.4886 16.1390 39.0576 Raman Activ -- 144.9726 59.8890 102.0712 Depolar (P) -- 0.1596 0.7209 0.2968 Depolar (U) -- 0.2753 0.8378 0.4577 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 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.00 8 7 -0.05 -0.03 0.00 -0.04 0.07 0.00 0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.03 0.16 0.00 0.16 0.97 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.71 0.00 -0.03 -0.69 0.00 0.00 0.11 0.00 12 1 0.61 -0.36 0.00 0.60 -0.34 0.00 -0.09 0.05 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 8 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 109.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 483.43200 991.542901474.97490 X 0.99989 0.01485 0.00000 Y -0.01485 0.99989 0.00030 Z 0.00000 -0.00030 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17916 0.08735 0.05872 Rotational constants (GHZ): 3.73319 1.82013 1.22357 1 imaginary frequencies ignored. Zero-point vibrational energy 316172.9 (Joules/Mol) 75.56714 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 318.24 334.70 461.84 504.22 522.76 (Kelvin) 660.92 667.97 761.34 790.12 905.30 996.99 1096.43 1098.47 1157.11 1199.65 1371.89 1408.81 1450.05 1526.22 1611.75 1713.88 1750.29 1789.22 1964.33 1975.53 1996.97 2193.09 2247.75 2381.88 2397.95 2422.92 4534.45 4572.04 4597.36 4640.33 5233.42 5398.37 5399.07 Zero-point correction= 0.120424 (Hartree/Particle) Thermal correction to Energy= 0.127145 Thermal correction to Enthalpy= 0.128089 Thermal correction to Gibbs Free Energy= 0.089937 Sum of electronic and zero-point Energies= -362.695806 Sum of electronic and thermal Energies= -362.689085 Sum of electronic and thermal Enthalpies= -362.688141 Sum of electronic and thermal Free Energies= -362.726293 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.785 26.755 80.297 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 28.049 Vibrational 78.007 20.793 12.272 Vibration 1 0.648 1.809 1.949 Vibration 2 0.653 1.791 1.859 Vibration 3 0.706 1.633 1.305 Vibration 4 0.727 1.574 1.164 Vibration 5 0.737 1.548 1.108 Vibration 6 0.817 1.340 0.768 Vibration 7 0.822 1.329 0.754 Vibration 8 0.884 1.185 0.589 Vibration 9 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.428309D-41 -41.368243 -95.253900 Total V=0 0.105387D+15 14.022788 32.288663 Vib (Bot) 0.317896D-54 -54.497715 -125.485627 Vib (Bot) 1 0.893846D+00 -0.048737 -0.112222 Vib (Bot) 2 0.845696D+00 -0.072785 -0.167595 Vib (Bot) 3 0.585274D+00 -0.232640 -0.535674 Vib (Bot) 4 0.526308D+00 -0.278760 -0.641869 Vib (Bot) 5 0.503340D+00 -0.298138 -0.686489 Vib (Bot) 6 0.370461D+00 -0.431257 -0.993006 Vib (Bot) 7 0.365067D+00 -0.437628 -1.007675 Vib (Bot) 8 0.302469D+00 -0.519319 -1.195777 Vib (Bot) 9 0.285998D+00 -0.543637 -1.251771 Vib (V=0) 0.782196D+01 0.893316 2.056936 Vib (V=0) 1 0.152419D+01 0.183039 0.421462 Vib (V=0) 2 0.148245D+01 0.170979 0.393694 Vib (V=0) 3 0.126977D+01 0.103725 0.238836 Vib (V=0) 4 0.122595D+01 0.088472 0.203714 Vib (V=0) 5 0.120947D+01 0.082596 0.190184 Vib (V=0) 6 0.112229D+01 0.050104 0.115369 Vib (V=0) 7 0.111909D+01 0.048865 0.112517 Vib (V=0) 8 0.108437D+01 0.035177 0.080998 Vib (V=0) 9 0.107602D+01 0.031819 0.073266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447621D+08 7.650910 17.616872 Rotational 0.300997D+06 5.478562 12.614856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132217 -0.000121602 0.000000795 2 6 0.000091628 0.000010908 -0.000000315 3 6 0.000006029 -0.000063943 -0.000001682 4 6 0.000016228 0.000075754 0.000000601 5 6 0.000148818 0.000010411 -0.000000263 6 6 -0.000123168 -0.000145233 -0.000000002 7 8 0.000101683 0.000205041 -0.000001084 8 7 -0.000091124 0.000045104 0.000003050 9 1 0.000000114 -0.000088650 0.000000743 10 1 -0.000040204 0.000017609 -0.000000150 11 1 0.000004331 -0.000014151 -0.000000502 12 1 0.000011827 -0.000013387 -0.000001457 13 1 -0.000031665 -0.000004211 0.000000145 14 1 0.000001312 0.000026759 -0.000000032 15 1 0.000036407 0.000059589 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205041 RMS 0.000064825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000132( 1) -0.000122( 16) 0.000001( 31) 2 C 0.000092( 2) 0.000011( 17) 0.000000( 32) 3 C 0.000006( 3) -0.000064( 18) -0.000002( 33) 4 C 0.000016( 4) 0.000076( 19) 0.000001( 34) 5 C 0.000149( 5) 0.000010( 20) 0.000000( 35) 6 C -0.000123( 6) -0.000145( 21) 0.000000( 36) 7 O 0.000102( 7) 0.000205( 22) -0.000001( 37) 8 N -0.000091( 8) 0.000045( 23) 0.000003( 38) 9 H 0.000000( 9) -0.000089( 24) 0.000001( 39) 10 H -0.000040( 10) 0.000018( 25) 0.000000( 40) 11 H 0.000004( 11) -0.000014( 26) -0.000001( 41) 12 H 0.000012( 12) -0.000013( 27) -0.000001( 42) 13 H -0.000032( 13) -0.000004( 28) 0.000000( 43) 14 H 0.000001( 14) 0.000027( 29) 0.000000( 44) 15 H 0.000036( 15) 0.000060( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000205041 RMS 0.000064825 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 --- -0.02252 0.00461 0.00523 0.00749 0.01191 Eigenvalues --- 0.01439 0.02367 0.02379 0.02691 0.04743 Eigenvalues --- 0.05034 0.05656 0.06817 0.07269 0.07607 Eigenvalues --- 0.07674 0.09524 0.11693 0.14261 0.17619 Eigenvalues --- 0.18251 0.21200 0.21348 0.26003 0.26920 Eigenvalues --- 0.40874 0.45596 0.59518 0.67617 0.81850 Eigenvalues --- 0.83606 0.94738 0.97447 1.09528 1.11537 Eigenvalues --- 1.18582 1.21445 1.29337 1.31324 Eigenvalue 1 out of range, new value = 0.022525 Eigenvector: 1 X1 0.00000 Y1 0.00001 Z1 -0.02437 X2 -0.00001 Y2 0.00002 Z2 -0.08727 X3 0.00000 Y3 0.00000 Z3 -0.00834 X4 0.00000 Y4 0.00002 Z4 -0.07330 X5 0.00000 Y5 0.00001 Z5 -0.02140 X6 0.00001 Y6 0.00000 Z6 0.02133 X7 0.00000 Y7 0.00000 Z7 0.01282 X8 0.00012 Y8 -0.00018 Z8 0.58831 X9 0.00000 Y9 0.00000 Z9 0.00454 X10 0.00000 Y10 0.00002 Z10 -0.04388 X11 -0.00015 Y11 0.00022 Z11 -0.57077 X12 -0.00015 Y12 0.00014 Z12 -0.55284 X13 0.00000 Y13 0.00001 Z13 -0.02974 X14 0.00000 Y14 0.00000 Z14 0.00353 X15 0.00001 Y15 -0.00002 Z15 0.06997 Angle between quadratic step and forces= 59.48 degrees. Linear search not attempted -- first point. TrRot= 0.000042 -0.000032 -0.000003 0.000006 -0.000005 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.68134 -0.00013 0.00000 -0.00016 -0.00010 -1.68144 Y1 -1.67633 -0.00012 0.00000 -0.00024 -0.00029 -1.67662 Z1 -0.00018 0.00000 0.00000 -0.00001 -0.00002 -0.00020 X2 0.95515 0.00009 0.00000 0.00002 0.00008 0.95523 Y2 -1.60663 0.00001 0.00000 0.00008 0.00006 -1.60657 Z2 -0.00055 0.00000 0.00000 -0.00005 -0.00005 -0.00060 X3 2.23461 0.00001 0.00000 -0.00002 0.00001 2.23463 Y3 0.72380 -0.00006 0.00000 -0.00003 -0.00004 0.72376 Z3 -0.00015 0.00000 0.00000 -0.00002 -0.00001 -0.00016 X4 0.81085 0.00002 0.00000 0.00015 0.00015 0.81100 Y4 2.96993 0.00008 0.00000 0.00015 0.00013 2.97006 Z4 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 X5 -1.81904 0.00015 0.00000 0.00038 0.00039 -1.81865 Y5 2.85158 0.00001 0.00000 -0.00023 -0.00029 2.85129 Z5 0.00101 0.00000 0.00000 0.00000 -0.00001 0.00100 X6 -3.10198 -0.00012 0.00000 -0.00013 -0.00010 -3.10208 Y6 0.55244 -0.00015 0.00000 -0.00026 -0.00033 0.55211 Z6 0.00061 0.00000 0.00000 0.00001 -0.00001 0.00060 X7 -2.98527 0.00010 0.00000 0.00030 0.00039 -2.98488 Y7 -3.91400 0.00021 0.00000 0.00005 -0.00002 -3.91402 Z7 -0.00053 0.00000 0.00000 -0.00002 -0.00004 -0.00057 X8 4.83899 -0.00009 0.00000 -0.00018 -0.00015 4.83884 Y8 0.79846 0.00005 0.00000 0.00016 0.00019 0.79864 Z8 -0.00050 0.00000 0.00000 0.00010 0.00012 -0.00038 X9 -1.78325 0.00000 0.00000 -0.00040 -0.00029 -1.78354 Y9 -5.29672 -0.00009 0.00000 -0.00071 -0.00077 -5.29749 Z9 -0.00123 0.00000 0.00000 0.00014 0.00013 -0.00110 X10 2.03125 -0.00004 0.00000 -0.00034 -0.00025 2.03100 Y10 -3.36250 0.00002 0.00000 -0.00003 -0.00003 -3.36254 Z10 -0.00112 0.00000 0.00000 -0.00009 -0.00008 -0.00120 X11 5.87438 0.00000 0.00000 -0.00012 -0.00007 5.87431 Y11 -0.79547 -0.00001 0.00000 0.00015 0.00019 -0.79528 Z11 -0.00132 0.00000 0.00000 0.00004 0.00007 -0.00125 X12 5.76769 0.00001 0.00000 -0.00006 -0.00005 5.76764 Y12 2.45695 -0.00001 0.00000 0.00008 0.00012 2.45707 Z12 -0.00026 0.00000 0.00000 -0.00014 -0.00012 -0.00038 X13 1.77316 -0.00003 0.00000 -0.00033 -0.00034 1.77282 Y13 4.78500 0.00000 0.00000 0.00033 0.00032 4.78532 Z13 0.00093 0.00000 0.00000 0.00002 0.00003 0.00096 X14 -2.89511 0.00000 0.00000 0.00040 0.00038 -2.89473 Y14 4.60164 0.00003 0.00000 -0.00013 -0.00020 4.60144 Z14 0.00162 0.00000 0.00000 0.00002 0.00000 0.00162 X15 -5.14841 0.00004 0.00000 -0.00008 -0.00004 -5.14845 Y15 0.44518 0.00006 0.00000 0.00107 0.00097 0.44615 Z15 0.00089 0.00000 0.00000 0.00004 0.00001 0.00090 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.887071D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H7N1O1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||m-Aminophenol||0,1|C,-0.8897245 023,-0.8870753651,-0.0000937385|C,0.5054411796,-0.8501905208,-0.000289 7739|C,1.1825063136,0.3830181951,-0.0000792141|C,0.4290837553,1.571618 9141,0.0003345313|C,-0.9625963661,1.5089906449,0.0005348851|C,-1.64149 9767,0.2923398907,0.0003241058|O,-1.5797355267,-2.0712018018,-0.000282 1444|N,2.5606841949,0.4225252862,-0.0002663616|H,-0.9436535928,-2.8029 055601,-0.0006505186|H,1.0748919156,-1.7793600564,-0.0005935111|H,3.10 85891631,-0.4209470754,-0.0006985269|H,3.0521316436,1.3001630301,-0.00 01399971|H,0.9383153227,2.5321154589,0.000494735|H,-1.5320243928,2.435 081243,0.0008559818|H,-2.7244188878,0.235579818,0.000468749||Version=x 86-Win32-G03RevB.04|State=1-A|HF=-362.81623|RMSD=2.910e-009|RMSF=6.483 e-005|Dipole=1.2417004,-0.2091812,-0.0004018|DipoleDeriv=0.6119765,0.3 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Job cpu time: 0 days 0 hours 58 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 12:39:03 2010.