Entering Gaussian System, Link 0=g03 Input=a0026.gjf Output=a0026.log Initial command: l1.exe .\gxx.inp a0026.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2312. 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 14-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; -------------------------------------- Glutamic acid (alpha-Aminoglutaric aci -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.16109 0.86359 -2.71424 C 0.1656 0.94025 -1.25202 C 1.59716 1.02583 -0.74062 O 1.96742 1.70257 0.19288 H -0.30354 1.88678 -0.96183 H -0.80105 0.79799 -3.04292 H 0.634 0.01258 -3.01397 O 2.42759 0.18624 -1.40754 H 3.3071 0.29045 -0.99777 C -0.57352 -0.22139 -0.53754 H -1.57773 -0.29478 -0.97215 H -0.07034 -1.16781 -0.76932 C -0.69623 -0.05134 0.97892 H -1.19029 0.89635 1.23236 H 0.28387 0.00023 1.46739 C -1.48739 -1.17018 1.62042 O -2.01469 -2.09428 1.04072 O -1.55108 -1.02322 2.9673 H -2.07731 -1.77641 3.29603 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 7 0 0.161094 0.863586 -2.714242 2 6 0 0.165598 0.940255 -1.252017 3 6 0 1.597159 1.025830 -0.740618 4 8 0 1.967422 1.702568 0.192879 5 1 0 -0.303537 1.886777 -0.961826 6 1 0 -0.801052 0.797986 -3.042919 7 1 0 0.634005 0.012582 -3.013975 8 8 0 2.427593 0.186237 -1.407542 9 1 0 3.307104 0.290451 -0.997773 10 6 0 -0.573523 -0.221390 -0.537540 11 1 0 -1.577731 -0.294782 -0.972153 12 1 0 -0.070341 -1.167812 -0.769318 13 6 0 -0.696228 -0.051338 0.978919 14 1 0 -1.190286 0.896354 1.232355 15 1 0 0.283872 0.000234 1.467386 16 6 0 -1.487386 -1.170182 1.620417 17 8 0 -2.014693 -2.094275 1.040724 18 8 0 -1.551084 -1.023220 2.967304 19 1 0 -2.077313 -1.776413 3.296028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464241 0.000000 3 C 2.446180 1.522570 0.000000 4 O 3.523927 2.432163 1.210985 0.000000 5 H 2.081770 1.095538 2.098286 2.554316 0.000000 6 H 1.018851 2.040094 3.332254 4.353517 2.400820 7 H 1.018671 2.045599 2.668799 3.862378 2.933071 8 O 2.702459 2.389425 1.356217 2.252191 3.248010 9 H 3.629343 3.218066 1.879049 2.281770 3.947946 10 C 2.540643 1.551192 2.511705 3.269791 2.167321 11 H 2.720332 2.154724 3.446382 4.232589 2.526436 12 H 2.821856 2.175457 2.755621 3.649299 3.069521 13 C 3.900196 2.589030 3.062143 3.284673 2.770738 14 H 4.171682 2.830628 3.417490 3.420762 2.565481 15 H 4.271588 2.879719 2.766198 2.712314 3.131320 16 C 5.063889 3.929017 4.462216 4.714472 4.173065 17 O 5.251930 4.383915 5.094479 5.567055 4.773578 18 O 6.226682 4.960333 5.278137 5.244735 5.046041 19 H 6.935662 5.752882 6.135864 6.171930 5.890209 6 7 8 9 10 6 H 0.000000 7 H 1.636180 0.000000 8 O 3.670537 2.414072 0.000000 9 H 4.617051 3.359723 0.975864 0.000000 10 C 2.714373 2.765067 3.151152 3.941201 0.000000 11 H 2.466870 3.025770 4.057531 4.919834 1.096680 12 H 3.093148 2.632094 2.912121 3.685900 1.096644 13 C 4.111876 4.209134 3.938260 4.477812 1.530890 14 H 4.294083 4.705360 4.534575 5.056393 2.182265 15 H 4.707050 4.495035 3.591009 3.911671 2.191797 16 C 5.107978 5.232286 5.131809 5.654688 2.528266 17 O 5.149199 5.281575 5.561353 6.177695 2.841758 18 O 6.324724 6.451605 6.035887 6.406993 3.725922 19 H 6.959786 7.097033 6.802186 7.190313 4.401787 11 12 13 14 15 11 H 0.000000 12 H 1.753724 0.000000 13 C 2.154760 2.166698 0.000000 14 H 2.535503 3.085734 1.098383 0.000000 15 H 3.082847 2.548067 1.096291 1.741095 0.000000 16 C 2.737865 2.778283 1.513030 2.123542 2.128531 17 O 2.735102 2.813378 2.432234 3.108092 3.138855 18 O 4.006327 4.021922 2.372554 2.612468 2.581526 19 H 4.545567 4.574426 3.201917 3.491310 3.474996 16 17 18 19 16 C 0.000000 17 O 1.211630 0.000000 18 O 1.356378 2.252511 0.000000 19 H 1.877020 2.278454 0.975846 0.000000 Stoichiometry C5H9NO4 Framework group C1[X(C5H9NO4)] Deg. of freedom 51 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 7 0 -2.274062 1.673725 -0.407590 2 6 0 -1.339415 0.564123 -0.605626 3 6 0 -1.909767 -0.710316 0.001600 4 8 0 -1.809056 -1.818724 -0.475656 5 1 0 -1.270883 0.367915 -1.681270 6 1 0 -1.877249 2.521386 -0.810166 7 1 0 -2.392614 1.847855 0.589062 8 8 0 -2.494961 -0.484333 1.204016 9 1 0 -2.804299 -1.352776 1.524059 10 6 0 0.088750 0.810104 -0.052420 11 1 0 0.444262 1.764169 -0.459945 12 1 0 0.038192 0.942216 1.035063 13 6 0 1.096489 -0.288635 -0.400066 14 1 0 1.155310 -0.442730 -1.485994 15 1 0 0.800876 -1.261872 0.008929 16 6 0 2.489389 0.031128 0.096764 17 8 0 2.826443 1.042026 0.673416 18 8 0 3.358600 -0.971149 -0.185502 19 1 0 4.223948 -0.683219 0.161693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3170657 0.6487816 0.5672203 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -4.297354754212 3.162881375701 -0.770233697116 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 N1 Shell 2 SP 3 bf 2 - 5 -4.297354754212 3.162881375701 -0.770233697116 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 N1 Shell 3 SP 1 bf 6 - 9 -4.297354754212 3.162881375701 -0.770233697116 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -4.297354754212 3.162881375701 -0.770233697116 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.531126683180 1.066037859071 -1.144467350510 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.531126683180 1.066037859071 -1.144467350510 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.531126683180 1.066037859071 -1.144467350510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.531126683180 1.066037859071 -1.144467350510 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.608935683719 -1.342302124228 0.003023890536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.608935683719 -1.342302124228 0.003023890536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.608935683719 -1.342302124228 0.003023890536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.608935683719 -1.342302124228 0.003023890536 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -3.418620057461 -3.436890606805 -0.898858646998 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 O4 Shell 14 SP 3 bf 47 - 50 -3.418620057461 -3.436890606805 -0.898858646998 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 O4 Shell 15 SP 1 bf 51 - 54 -3.418620057461 -3.436890606805 -0.898858646998 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -3.418620057461 -3.436890606805 -0.898858646998 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.401620371844 0.695259319167 -3.177139018274 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.401620371844 0.695259319167 -3.177139018274 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -3.547487217374 4.764729553878 -1.530992010659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -3.547487217374 4.764729553878 -1.530992010659 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -4.521385909694 3.491939532227 1.113165696752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -4.521385909694 3.491939532227 1.113165696752 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 23 S 6 bf 67 - 67 -4.714793471474 -0.915255992322 2.275260655381 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 O8 Shell 24 SP 3 bf 68 - 71 -4.714793471474 -0.915255992322 2.275260655381 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 O8 Shell 25 SP 1 bf 72 - 75 -4.714793471474 -0.915255992322 2.275260655381 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 26 D 1 bf 76 - 81 -4.714793471474 -0.915255992322 2.275260655381 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.299356258585 -2.556376255327 2.880054687154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.299356258585 -2.556376255327 2.880054687154 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 0.167712801201 1.530874142816 -0.099059632395 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 C10 Shell 30 SP 3 bf 85 - 88 0.167712801201 1.530874142816 -0.099059632395 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 C10 Shell 31 SP 1 bf 89 - 92 0.167712801201 1.530874142816 -0.099059632395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 0.167712801201 1.530874142816 -0.099059632395 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.839533190028 3.333797028901 -0.869169882337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.839533190028 3.333797028901 -0.869169882337 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.072171848825 1.780529978845 1.955985025111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.072171848825 1.780529978845 1.955985025111 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 2.072063732863 -0.545441495555 -0.756015547373 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 C13 Shell 38 SP 3 bf 104 - 107 2.072063732863 -0.545441495555 -0.756015547373 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 C13 Shell 39 SP 1 bf 108 - 111 2.072063732863 -0.545441495555 -0.756015547373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 2.072063732863 -0.545441495555 -0.756015547373 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 2.183220244871 -0.836639361675 -2.808121624668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 2.183220244871 -0.836639361675 -2.808121624668 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 1.513436211426 -2.384593153366 0.016872805809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 1.513436211426 -2.384593153366 0.016872805809 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 4.704264360537 0.058824014684 0.182856838265 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 4.704264360537 0.058824014684 0.182856838265 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 4.704264360537 0.058824014684 0.182856838265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 4.704264360537 0.058824014684 0.182856838265 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 5.341203323448 1.969143176294 1.272571348161 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 O17 Shell 50 SP 3 bf 138 - 141 5.341203323448 1.969143176294 1.272571348161 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 O17 Shell 51 SP 1 bf 142 - 145 5.341203323448 1.969143176294 1.272571348161 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 5.341203323448 1.969143176294 1.272571348161 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 6.346834561393 -1.835205692838 -0.350548816261 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 O18 Shell 54 SP 3 bf 153 - 156 6.346834561393 -1.835205692838 -0.350548816261 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 O18 Shell 55 SP 1 bf 157 - 160 6.346834561393 -1.835205692838 -0.350548816261 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 6.346834561393 -1.835205692838 -0.350548816261 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 7.982105528374 -1.291097727919 0.305554687526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 7.982105528374 -1.291097727919 0.305554687526 0.1612777588D+00 0.1000000000D+01 There are 168 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -551.614712084 A.U. after 14 cycles Convg = 0.6119D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 44 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 333 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20490 -19.19930 -19.14584 -19.14413 -14.32425 Alpha occ. eigenvalues -- -10.32572 -10.32544 -10.23658 -10.20823 -10.20105 Alpha occ. eigenvalues -- -1.11248 -1.10839 -1.02134 -1.01837 -0.89999 Alpha occ. eigenvalues -- -0.80156 -0.72686 -0.66796 -0.60929 -0.58777 Alpha occ. eigenvalues -- -0.51679 -0.50404 -0.49101 -0.48343 -0.48005 Alpha occ. eigenvalues -- -0.46376 -0.45293 -0.43028 -0.41456 -0.40426 Alpha occ. eigenvalues -- -0.39148 -0.38705 -0.36918 -0.35729 -0.32478 Alpha occ. eigenvalues -- -0.32240 -0.28247 -0.28009 -0.24456 Alpha virt. eigenvalues -- 0.00209 0.00674 0.05782 0.07302 0.08996 Alpha virt. eigenvalues -- 0.10885 0.12359 0.14588 0.16349 0.17176 Alpha virt. eigenvalues -- 0.18950 0.20225 0.21404 0.21955 0.25307 Alpha virt. eigenvalues -- 0.26212 0.31260 0.33209 0.35948 0.37657 Alpha virt. eigenvalues -- 0.50553 0.52716 0.53946 0.54870 0.56389 Alpha virt. eigenvalues -- 0.57386 0.61763 0.64323 0.64636 0.65613 Alpha virt. eigenvalues -- 0.67112 0.67823 0.71425 0.72720 0.75754 Alpha virt. eigenvalues -- 0.76456 0.77975 0.80076 0.80367 0.81795 Alpha virt. eigenvalues -- 0.85547 0.85678 0.87413 0.89799 0.90303 Alpha virt. eigenvalues -- 0.91259 0.91738 0.93233 0.93725 0.94033 Alpha virt. eigenvalues -- 0.95526 0.97503 0.99720 1.00957 1.01811 Alpha virt. eigenvalues -- 1.06377 1.08997 1.10197 1.12709 1.18579 Alpha virt. eigenvalues -- 1.20772 1.27223 1.33421 1.37462 1.39607 Alpha virt. eigenvalues -- 1.40462 1.47556 1.48073 1.52765 1.55278 Alpha virt. eigenvalues -- 1.57273 1.59720 1.68203 1.68888 1.71564 Alpha virt. eigenvalues -- 1.73850 1.75060 1.76448 1.77152 1.80071 Alpha virt. eigenvalues -- 1.80466 1.82336 1.83450 1.86961 1.88608 Alpha virt. eigenvalues -- 1.90800 1.92089 1.95104 1.97551 1.99047 Alpha virt. eigenvalues -- 2.01082 2.06542 2.06900 2.09413 2.11954 Alpha virt. eigenvalues -- 2.18154 2.25681 2.28058 2.31851 2.37227 Alpha virt. eigenvalues -- 2.38455 2.39692 2.44635 2.46650 2.49312 Alpha virt. eigenvalues -- 2.52505 2.58211 2.64199 2.64837 2.67163 Alpha virt. eigenvalues -- 2.71276 2.73397 2.81459 2.84034 2.88438 Alpha virt. eigenvalues -- 2.97629 2.98143 3.08653 3.10738 3.77309 Alpha virt. eigenvalues -- 3.82416 3.85048 4.07139 4.13103 4.18489 Alpha virt. eigenvalues -- 4.27513 4.40514 4.54007 4.63790 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20490 -19.19930 -19.14584 -19.14413 -14.32425 1 1 N 1S 0.00001 0.00000 0.00001 0.00001 0.99271 2 2S 0.00004 0.00001 0.00005 0.00004 0.03471 3 2PX 0.00000 0.00001 0.00000 0.00000 0.00109 4 2PY -0.00006 -0.00001 -0.00006 0.00000 0.00028 5 2PZ 0.00001 0.00000 0.00002 0.00000 0.00050 6 3S -0.00022 0.00010 0.00024 -0.00030 0.00348 7 3PX -0.00020 0.00003 0.00029 -0.00009 -0.00054 8 3PY 0.00035 -0.00002 0.00029 0.00011 -0.00006 9 3PZ 0.00012 0.00000 -0.00011 0.00003 -0.00018 10 4XX 0.00001 0.00001 0.00009 0.00002 -0.00825 11 4YY 0.00003 0.00001 -0.00005 0.00001 -0.00821 12 4ZZ 0.00000 0.00001 0.00001 0.00003 -0.00817 13 4XY 0.00005 -0.00001 0.00000 0.00001 0.00006 14 4XZ 0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00001 16 2 C 1S 0.00001 0.00001 0.00003 0.00001 -0.00002 17 2S 0.00011 0.00004 0.00013 0.00005 0.00002 18 2PX -0.00003 -0.00001 0.00003 0.00002 -0.00019 19 2PY -0.00004 0.00001 0.00005 -0.00002 0.00018 20 2PZ 0.00006 0.00002 0.00005 0.00000 0.00001 21 3S 0.00029 -0.00046 -0.00134 -0.00013 0.00061 22 3PX -0.00048 -0.00007 0.00008 -0.00027 0.00025 23 3PY 0.00052 -0.00021 -0.00044 0.00023 0.00001 24 3PZ 0.00011 -0.00027 -0.00117 -0.00004 0.00036 25 4XX 0.00004 0.00000 0.00003 0.00001 0.00003 26 4YY -0.00001 0.00001 0.00005 0.00004 0.00002 27 4ZZ -0.00001 0.00002 0.00002 0.00002 -0.00006 28 4XY -0.00005 0.00000 -0.00001 -0.00002 -0.00006 29 4XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00001 30 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00002 0.00000 -0.00002 0.00000 0.00001 32 2S 0.00040 -0.00001 0.00038 0.00000 0.00008 33 2PX -0.00012 0.00000 -0.00001 0.00002 -0.00003 34 2PY 0.00006 0.00000 0.00006 0.00001 0.00000 35 2PZ 0.00029 0.00000 0.00007 0.00000 0.00001 36 3S -0.00174 0.00001 -0.00315 -0.00006 -0.00030 37 3PX 0.00086 -0.00004 -0.00043 0.00003 0.00005 38 3PY -0.00120 0.00019 0.00435 0.00011 -0.00029 39 3PZ -0.00196 0.00021 0.00207 -0.00001 -0.00007 40 4XX 0.00003 0.00000 -0.00006 0.00001 0.00001 41 4YY 0.00007 0.00000 -0.00086 -0.00001 -0.00007 42 4ZZ 0.00007 0.00000 -0.00019 0.00001 0.00000 43 4XY -0.00001 0.00000 0.00009 0.00001 0.00000 44 4XZ -0.00004 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00005 0.00000 -0.00037 0.00000 0.00001 46 4 O 1S -0.00004 0.00000 0.99268 -0.00011 0.00000 47 2S 0.00021 -0.00004 0.02540 -0.00003 0.00001 48 2PX 0.00002 0.00000 -0.00011 0.00000 0.00001 49 2PY 0.00002 0.00000 0.00106 0.00000 0.00000 50 2PZ -0.00006 0.00000 0.00051 0.00000 0.00001 51 3S -0.00124 0.00026 0.01588 0.00017 -0.00011 52 3PX -0.00011 -0.00001 -0.00016 -0.00001 -0.00002 53 3PY -0.00043 0.00006 0.00199 0.00005 0.00002 54 3PZ 0.00015 0.00000 0.00081 0.00002 -0.00002 55 4XX 0.00012 -0.00002 -0.00836 -0.00002 0.00000 56 4YY 0.00003 -0.00002 -0.00781 -0.00001 0.00002 57 4ZZ 0.00007 -0.00003 -0.00826 -0.00002 0.00001 58 4XY 0.00002 0.00000 -0.00005 0.00000 -0.00001 59 4XZ 0.00003 0.00000 -0.00003 0.00000 0.00000 60 4YZ -0.00004 0.00000 0.00027 0.00000 0.00001 61 5 H 1S 0.00003 -0.00002 -0.00002 0.00002 0.00000 62 2S -0.00014 -0.00007 -0.00035 0.00000 -0.00001 63 6 H 1S -0.00005 0.00001 -0.00006 0.00001 0.00030 64 2S -0.00005 -0.00001 -0.00019 -0.00001 -0.00034 65 7 H 1S 0.00013 0.00001 0.00003 0.00001 0.00028 66 2S -0.00052 -0.00001 0.00003 -0.00002 -0.00038 67 8 O 1S 0.99271 0.00002 0.00011 -0.00001 0.00000 68 2S 0.02582 0.00003 0.00018 -0.00001 0.00001 69 2PX 0.00004 0.00000 0.00002 0.00000 0.00000 70 2PY -0.00091 0.00000 0.00006 0.00000 0.00001 71 2PZ -0.00033 0.00000 -0.00002 0.00000 -0.00001 72 3S 0.01297 -0.00019 -0.00113 0.00006 0.00009 73 3PX 0.00044 -0.00003 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168 2S 0.00003 0.05443 0.06157 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.78762 3 2PX 0.92942 4 2PY 0.75280 5 2PZ 0.81484 6 3S 0.88970 7 3PX 0.67301 8 3PY 0.37893 9 3PZ 0.46852 10 4XX -0.01724 11 4YY 0.00951 12 4ZZ 0.01487 13 4XY 0.01061 14 4XZ 0.00214 15 4YZ 0.00422 16 2 C 1S 1.99246 17 2S 0.68553 18 2PX 0.68247 19 2PY 0.65933 20 2PZ 0.73515 21 3S 0.55698 22 3PX 0.21691 23 3PY 0.19041 24 3PZ 0.30233 25 4XX 0.00020 26 4YY -0.00070 27 4ZZ 0.00708 28 4XY 0.01502 29 4XZ 0.00685 30 4YZ 0.00812 31 3 C 1S 1.99215 32 2S 0.73732 33 2PX 0.53270 34 2PY 0.77198 35 2PZ 0.61483 36 3S 0.28490 37 3PX 0.22383 38 3PY 0.05644 39 3PZ 0.11073 40 4XX -0.02128 41 4YY 0.01914 42 4ZZ 0.00558 43 4XY 0.02252 44 4XZ 0.01694 45 4YZ 0.03172 46 4 O 1S 1.99247 47 2S 0.90304 48 2PX 0.90312 49 2PY 0.94755 50 2PZ 1.02568 51 3S 1.04314 52 3PX 0.58858 53 3PY 0.45853 54 3PZ 0.61250 55 4XX -0.01114 56 4YY -0.00287 57 4ZZ -0.01151 58 4XY 0.00837 59 4XZ 0.00166 60 4YZ 0.00836 61 5 H 1S 0.53265 62 2S 0.30068 63 6 H 1S 0.51119 64 2S 0.18673 65 7 H 1S 0.50745 66 2S 0.17891 67 8 O 1S 1.99236 68 2S 0.90610 69 2PX 1.02646 70 2PY 0.97822 71 2PZ 0.92602 72 3S 0.96848 73 3PX 0.65790 74 3PY 0.57223 75 3PZ 0.51485 76 4XX -0.00614 77 4YY 0.01370 78 4ZZ 0.00520 79 4XY 0.00453 80 4XZ 0.00401 81 4YZ 0.00642 82 9 H 1S 0.46242 83 2S 0.12484 84 10 C 1S 1.99222 85 2S 0.68075 86 2PX 0.68131 87 2PY 0.70204 88 2PZ 0.72167 89 3S 0.60695 90 3PX 0.23018 91 3PY 0.30512 92 3PZ 0.33101 93 4XX -0.00358 94 4YY 0.00243 95 4ZZ 0.00772 96 4XY 0.00875 97 4XZ 0.00492 98 4YZ 0.00477 99 11 H 1S 0.52791 100 2S 0.31588 101 12 H 1S 0.52735 102 2S 0.31262 103 13 C 1S 1.99216 104 2S 0.67844 105 2PX 0.68593 106 2PY 0.72606 107 2PZ 0.72222 108 3S 0.61961 109 3PX 0.24604 110 3PY 0.31371 111 3PZ 0.35623 112 4XX -0.00233 113 4YY 0.00370 114 4ZZ 0.00675 115 4XY 0.00688 116 4XZ 0.00472 117 4YZ 0.00512 118 14 H 1S 0.52125 119 2S 0.29554 120 15 H 1S 0.52045 121 2S 0.28330 122 16 C 1S 1.99206 123 2S 0.73467 124 2PX 0.70751 125 2PY 0.65862 126 2PZ 0.55143 127 3S 0.28557 128 3PX 0.15354 129 3PY 0.04507 130 3PZ 0.21890 131 4XX 0.00006 132 4YY 0.01277 133 4ZZ -0.01650 134 4XY 0.04047 135 4XZ 0.01689 136 4YZ 0.02056 137 17 O 1S 1.99250 138 2S 0.90401 139 2PX 1.08042 140 2PY 0.92961 141 2PZ 0.86710 142 3S 1.03541 143 3PX 0.64416 144 3PY 0.48093 145 3PZ 0.53468 146 4XX -0.01310 147 4YY -0.00267 148 4ZZ -0.00701 149 4XY 0.00612 150 4XZ 0.00227 151 4YZ 0.00840 152 18 O 1S 1.99237 153 2S 0.90764 154 2PX 0.85552 155 2PY 1.01087 156 2PZ 1.06192 157 3S 0.96865 158 3PX 0.44874 159 3PY 0.60073 160 3PZ 0.69371 161 4XX 0.02246 162 4YY -0.00364 163 4ZZ -0.00917 164 4XY 0.00826 165 4XZ 0.00466 166 4YZ 0.00502 167 19 H 1S 0.46409 168 2S 0.12682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.917033 0.307797 -0.032658 0.001647 -0.040430 0.308254 2 C 0.307797 5.057174 0.320667 -0.069113 0.377476 -0.037461 3 C -0.032658 0.320667 4.364807 0.560823 -0.042797 0.005523 4 O 0.001647 -0.069113 0.560823 8.043077 0.002420 -0.000097 5 H -0.040430 0.377476 -0.042797 0.002420 0.574378 -0.004057 6 H 0.308254 -0.037461 0.005523 -0.000097 -0.004057 0.452319 7 H 0.307662 -0.035924 -0.011173 0.000091 0.006182 -0.029541 8 O -0.001127 -0.095613 0.273005 -0.086521 0.003214 0.000078 9 H -0.000414 0.010699 -0.006309 0.011374 -0.000296 0.000028 10 C -0.060111 0.326954 -0.032497 -0.002241 -0.046973 -0.002606 11 H -0.002016 -0.035956 0.004278 -0.000103 -0.004287 0.005738 12 H 0.000393 -0.035000 -0.009107 -0.000101 0.005514 -0.000298 13 C 0.004816 -0.031823 -0.000288 0.001270 -0.001621 0.000035 14 H 0.000036 -0.001633 -0.000874 0.000208 0.004787 0.000004 15 H 0.000002 -0.004168 0.005991 0.004611 -0.000127 0.000009 16 C -0.000088 0.003612 0.000104 0.000136 -0.000053 -0.000013 17 O -0.000001 0.000466 -0.000010 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000010 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.307662 -0.001127 -0.000414 -0.060111 -0.002016 0.000393 2 C -0.035924 -0.095613 0.010699 0.326954 -0.035956 -0.035000 3 C -0.011173 0.273005 -0.006309 -0.032497 0.004278 -0.009107 4 O 0.000091 -0.086521 0.011374 -0.002241 -0.000103 -0.000101 5 H 0.006182 0.003214 -0.000296 -0.046973 -0.004287 0.005514 6 H -0.029541 0.000078 0.000028 -0.002606 0.005738 -0.000298 7 H 0.437777 0.009577 -0.000304 -0.002217 -0.000287 0.004454 8 O 0.009577 8.247524 0.217000 -0.000412 -0.000038 0.004042 9 H -0.000304 0.217000 0.355957 -0.000317 0.000017 -0.000175 10 C -0.002217 -0.000412 -0.000317 5.144783 0.371810 0.366863 11 H -0.000287 -0.000038 0.000017 0.371810 0.569625 -0.031542 12 H 0.004454 0.004042 -0.000175 0.366863 -0.031542 0.567110 13 C 0.000059 -0.000118 -0.000050 0.297331 -0.034964 -0.032932 14 H 0.000012 0.000010 0.000000 -0.036893 -0.003693 0.004773 15 H 0.000002 -0.000251 0.000052 -0.032472 0.004710 -0.003542 16 C -0.000004 -0.000005 -0.000002 -0.024156 -0.004114 -0.003425 17 O 0.000000 0.000000 0.000000 0.007166 0.004514 0.002881 18 O 0.000000 0.000000 0.000000 0.002558 0.000101 0.000065 19 H 0.000000 0.000000 0.000000 -0.000318 -0.000010 -0.000007 13 14 15 16 17 18 1 N 0.004816 0.000036 0.000002 -0.000088 -0.000001 0.000000 2 C -0.031823 -0.001633 -0.004168 0.003612 0.000466 -0.000010 3 C -0.000288 -0.000874 0.005991 0.000104 -0.000010 -0.000002 4 O 0.001270 0.000208 0.004611 0.000136 0.000000 0.000000 5 H -0.001621 0.004787 -0.000127 -0.000053 0.000001 0.000000 6 H 0.000035 0.000004 0.000009 -0.000013 -0.000001 0.000000 7 H 0.000059 0.000012 0.000002 -0.000004 0.000000 0.000000 8 O -0.000118 0.000010 -0.000251 -0.000005 0.000000 0.000000 9 H -0.000050 0.000000 0.000052 -0.000002 0.000000 0.000000 10 C 0.297331 -0.036893 -0.032472 -0.024156 0.007166 0.002558 11 H -0.034964 -0.003693 0.004710 -0.004114 0.004514 0.000101 12 H -0.032932 0.004773 -0.003542 -0.003425 0.002881 0.000065 13 C 5.326850 0.359924 0.355284 0.299826 -0.091490 -0.097980 14 H 0.359924 0.537921 -0.026892 -0.023474 0.000878 0.002050 15 H 0.355284 -0.026892 0.518337 -0.021040 0.001069 0.002487 16 C 0.299826 -0.023474 -0.021040 4.333757 0.581395 0.285241 17 O -0.091490 0.000878 0.001069 0.581395 8.028390 -0.083671 18 O -0.097980 0.002050 0.002487 0.285241 -0.083671 8.242055 19 H 0.011109 -0.000350 -0.000313 -0.006086 0.011251 0.214827 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000318 11 H -0.000010 12 H -0.000007 13 C 0.011109 14 H -0.000350 15 H -0.000313 16 C -0.006086 17 O 0.011251 18 O 0.214827 19 H 0.360806 Mulliken atomic charges: 1 1 N -0.710797 2 C -0.058144 3 C 0.600516 4 O -0.467481 5 H 0.166667 6 H 0.302088 7 H 0.313637 8 O -0.570364 9 H 0.412740 10 C -0.276253 11 H 0.156215 12 H 0.160034 13 C -0.365239 14 H 0.183206 15 H 0.196252 16 C 0.578390 17 O -0.462838 18 O -0.567719 19 H 0.409088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095072 2 C 0.108523 3 C 0.600516 4 O -0.467481 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.157624 9 H 0.000000 10 C 0.039997 11 H 0.000000 12 H 0.000000 13 C 0.014219 14 H 0.000000 15 H 0.000000 16 C 0.578390 17 O -0.462838 18 O -0.158631 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.475014 2 C 0.295359 3 C 1.004695 4 O -0.688449 5 H -0.032108 6 H 0.141171 7 H 0.160398 8 O -0.660213 9 H 0.285785 10 C 0.057609 11 H -0.026866 12 H -0.016726 13 C -0.031076 14 H 0.005038 15 H 0.023909 16 C 1.096157 17 O -0.704979 18 O -0.709852 19 H 0.275163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.173445 2 C 0.263251 3 C 1.004695 4 O -0.688449 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.374428 9 H 0.000000 10 C 0.014016 11 H 0.000000 12 H 0.000000 13 C -0.002129 14 H 0.000000 15 H 0.000000 16 C 1.096157 17 O -0.704979 18 O -0.434689 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.6675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7249 Y= 0.4243 Z= 0.8112 Tot= 1.1677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1411 YY= -60.2662 ZZ= -56.0163 XY= -3.4033 XZ= -6.5850 YZ= -6.3070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6668 YY= -2.4583 ZZ= 1.7916 XY= -3.4033 XZ= -6.5850 YZ= -6.3070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.2590 YYY= 13.5202 ZZZ= 5.4854 XYY= -11.1162 XXY= -29.8499 XXZ= 18.8719 XZZ= -4.7843 YZZ= -4.9311 YYZ= 8.4767 XYZ= 0.1292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.4412 YYYY= -423.1133 ZZZZ= -168.6877 XXXY= 6.2779 XXXZ= -49.9219 YYYX= -21.2912 YYYZ= -21.3384 ZZZX= -17.3487 ZZZY= -8.6363 XXYY= -374.0622 XXZZ= -300.4222 YYZZ= -93.5311 XXYZ= -37.8446 YYXZ= -28.9633 ZZXY= 10.4298 N-N= 5.418348345861D+02 E-N=-2.375008256842D+03 KE= 5.467540588974D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20490 29.02598 2 (A)--O -19.19930 29.02610 3 (A)--O -19.14584 29.02637 4 (A)--O -19.14413 29.02689 5 (A)--O -14.32425 21.95946 6 (A)--O -10.32572 15.88736 7 (A)--O -10.32544 15.88749 8 (A)--O -10.23658 15.88892 9 (A)--O -10.20823 15.88374 10 (A)--O -10.20105 15.88513 11 (A)--O -1.11248 2.48737 12 (A)--O -1.10839 2.49083 13 (A)--O -1.02134 2.83772 14 (A)--O -1.01837 2.83521 15 (A)--O -0.89999 1.71658 16 (A)--O -0.80156 1.48504 17 (A)--O -0.72686 1.68236 18 (A)--O -0.66796 1.68830 19 (A)--O -0.60929 1.80054 20 (A)--O -0.58777 1.64220 21 (A)--O -0.51679 1.37432 22 (A)--O -0.50404 1.57884 23 (A)--O -0.49101 2.10815 24 (A)--O -0.48343 2.02593 25 (A)--O -0.48005 1.70764 26 (A)--O -0.46376 1.75102 27 (A)--O -0.45293 1.69682 28 (A)--O -0.43028 1.55728 29 (A)--O -0.41456 1.92689 30 (A)--O -0.40426 1.82233 31 (A)--O -0.39148 1.98596 32 (A)--O -0.38705 1.75975 33 (A)--O -0.36918 1.45232 34 (A)--O -0.35729 1.23647 35 (A)--O -0.32478 2.32193 36 (A)--O -0.32240 2.36384 37 (A)--O -0.28247 2.34166 38 (A)--O -0.28009 2.38558 39 (A)--O -0.24456 1.81668 40 (A)--V 0.00209 2.18109 41 (A)--V 0.00674 2.08591 42 (A)--V 0.05782 1.21659 43 (A)--V 0.07302 1.35336 44 (A)--V 0.08996 1.15734 45 (A)--V 0.10885 1.07862 46 (A)--V 0.12359 1.01785 47 (A)--V 0.14588 1.29640 48 (A)--V 0.16349 1.14253 49 (A)--V 0.17176 1.19516 50 (A)--V 0.18950 1.44525 51 (A)--V 0.20225 1.62734 52 (A)--V 0.21404 2.16598 53 (A)--V 0.21955 1.84137 54 (A)--V 0.25307 2.55730 55 (A)--V 0.26212 1.96431 56 (A)--V 0.31260 2.46422 57 (A)--V 0.33209 2.29542 58 (A)--V 0.35948 1.89091 59 (A)--V 0.37657 2.25733 60 (A)--V 0.50553 1.94764 61 (A)--V 0.52716 1.89550 62 (A)--V 0.53946 2.32704 63 (A)--V 0.54870 2.02048 64 (A)--V 0.56389 2.10417 65 (A)--V 0.57386 2.25803 66 (A)--V 0.61763 2.20752 67 (A)--V 0.64323 2.47034 68 (A)--V 0.64636 2.80994 69 (A)--V 0.65613 2.97645 70 (A)--V 0.67112 2.99272 71 (A)--V 0.67823 2.34760 72 (A)--V 0.71425 2.53781 73 (A)--V 0.72720 2.35367 74 (A)--V 0.75754 2.49698 75 (A)--V 0.76456 2.78285 76 (A)--V 0.77975 2.92743 77 (A)--V 0.80076 2.53276 78 (A)--V 0.80367 2.51310 79 (A)--V 0.81795 2.73608 80 (A)--V 0.85547 2.52747 81 (A)--V 0.85678 2.59979 82 (A)--V 0.87413 2.67102 83 (A)--V 0.89799 3.01249 84 (A)--V 0.90303 2.89037 85 (A)--V 0.91259 2.72461 86 (A)--V 0.91738 3.09910 87 (A)--V 0.93233 2.88624 88 (A)--V 0.93725 2.77397 89 (A)--V 0.94033 2.94999 90 (A)--V 0.95526 2.90166 91 (A)--V 0.97503 2.72250 92 (A)--V 0.99720 2.70432 93 (A)--V 1.00957 2.80685 94 (A)--V 1.01811 2.69288 95 (A)--V 1.06377 3.13559 96 (A)--V 1.08997 3.14903 97 (A)--V 1.10197 2.75502 98 (A)--V 1.12709 3.15207 99 (A)--V 1.18579 2.50550 100 (A)--V 1.20772 2.85034 101 (A)--V 1.27223 2.88242 102 (A)--V 1.33421 2.46379 103 (A)--V 1.37462 2.55932 104 (A)--V 1.39607 2.60898 105 (A)--V 1.40462 2.70221 106 (A)--V 1.47556 2.92570 107 (A)--V 1.48073 2.72640 108 (A)--V 1.52765 2.84102 109 (A)--V 1.55278 2.76317 110 (A)--V 1.57273 2.78072 111 (A)--V 1.59720 3.02292 112 (A)--V 1.68203 2.92849 113 (A)--V 1.68888 2.81960 114 (A)--V 1.71564 2.92350 115 (A)--V 1.73850 2.99928 116 (A)--V 1.75060 3.06013 117 (A)--V 1.76448 3.28810 118 (A)--V 1.77152 3.31145 119 (A)--V 1.80071 3.01365 120 (A)--V 1.80466 3.05121 121 (A)--V 1.82336 2.98687 122 (A)--V 1.83450 3.01666 123 (A)--V 1.86961 3.14105 124 (A)--V 1.88608 3.20424 125 (A)--V 1.90800 3.34176 126 (A)--V 1.92089 3.28994 127 (A)--V 1.95104 3.30273 128 (A)--V 1.97551 3.35105 129 (A)--V 1.99047 3.39075 130 (A)--V 2.01082 3.39344 131 (A)--V 2.06542 3.49344 132 (A)--V 2.06900 3.46699 133 (A)--V 2.09413 3.55011 134 (A)--V 2.11954 3.49272 135 (A)--V 2.18154 3.54259 136 (A)--V 2.25681 3.62409 137 (A)--V 2.28058 3.67741 138 (A)--V 2.31851 3.69869 139 (A)--V 2.37227 3.76160 140 (A)--V 2.38455 3.77722 141 (A)--V 2.39692 3.81594 142 (A)--V 2.44635 3.77220 143 (A)--V 2.46650 3.99237 144 (A)--V 2.49312 4.03328 145 (A)--V 2.52505 3.99978 146 (A)--V 2.58211 4.23043 147 (A)--V 2.64199 3.95850 148 (A)--V 2.64837 4.11807 149 (A)--V 2.67163 4.29660 150 (A)--V 2.71276 4.54465 151 (A)--V 2.73397 4.61389 152 (A)--V 2.81459 4.70834 153 (A)--V 2.84034 4.60054 154 (A)--V 2.88438 4.61041 155 (A)--V 2.97629 5.13551 156 (A)--V 2.98143 5.15978 157 (A)--V 3.08653 4.72414 158 (A)--V 3.10738 4.74335 159 (A)--V 3.77309 10.00597 160 (A)--V 3.82416 10.50034 161 (A)--V 3.85048 10.52578 162 (A)--V 4.07139 10.36865 163 (A)--V 4.13103 10.58182 164 (A)--V 4.18489 10.73571 165 (A)--V 4.27513 10.83743 166 (A)--V 4.40514 10.61008 167 (A)--V 4.54007 10.73254 168 (A)--V 4.63790 10.69647 Total kinetic energy from orbitals= 5.467540588974D+02 Exact polarizability: 75.737 -1.936 71.368 -2.787 3.542 57.918 Approx polarizability: 89.750 -1.710 112.649 -4.798 14.858 91.445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003507 -0.000001713 -0.000002472 2 6 -0.000002755 -0.000004006 -0.000001512 3 6 0.000000352 0.000002668 -0.000000037 4 8 -0.000000120 0.000001008 -0.000007618 5 1 -0.000001726 -0.000001222 -0.000000885 6 1 -0.000005136 -0.000002745 0.000000518 7 1 -0.000005170 -0.000002958 -0.000000597 8 8 -0.000001954 -0.000004900 -0.000006389 9 1 -0.000002762 -0.000000509 -0.000006174 10 6 0.000001049 -0.000000031 -0.000004219 11 1 -0.000001673 -0.000000882 0.000004188 12 1 0.000000470 -0.000000243 0.000002189 13 6 0.000002534 0.000004834 0.000003433 14 1 0.000002240 0.000001374 -0.000001433 15 1 0.000002636 0.000000205 -0.000000876 16 6 0.000004612 0.000004116 0.000005948 17 8 -0.000000074 0.000001895 0.000007036 18 8 0.000005945 0.000000184 0.000000984 19 1 0.000005041 0.000002926 0.000007919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007919 RMS 0.000003420 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000004( 1) -0.000002( 20) -0.000002( 39) 2 C -0.000003( 2) -0.000004( 21) -0.000002( 40) 3 C 0.000000( 3) 0.000003( 22) 0.000000( 41) 4 O 0.000000( 4) 0.000001( 23) -0.000008( 42) 5 H -0.000002( 5) -0.000001( 24) -0.000001( 43) 6 H -0.000005( 6) -0.000003( 25) 0.000001( 44) 7 H -0.000005( 7) -0.000003( 26) -0.000001( 45) 8 O -0.000002( 8) -0.000005( 27) -0.000006( 46) 9 H -0.000003( 9) -0.000001( 28) -0.000006( 47) 10 C 0.000001( 10) 0.000000( 29) -0.000004( 48) 11 H -0.000002( 11) -0.000001( 30) 0.000004( 49) 12 H 0.000000( 12) 0.000000( 31) 0.000002( 50) 13 C 0.000003( 13) 0.000005( 32) 0.000003( 51) 14 H 0.000002( 14) 0.000001( 33) -0.000001( 52) 15 H 0.000003( 15) 0.000000( 34) -0.000001( 53) 16 C 0.000005( 16) 0.000004( 35) 0.000006( 54) 17 O 0.000000( 17) 0.000002( 36) 0.000007( 55) 18 O 0.000006( 18) 0.000000( 37) 0.000001( 56) 19 H 0.000005( 19) 0.000003( 38) 0.000008( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000007919 RMS 0.000003420 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 541.8348345861 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) = -551.614308500 A.U. after 10 cycles Convg = 0.5517D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 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 -- -19.20848 -19.19840 -19.15180 -19.14043 -14.31873 Alpha occ. eigenvalues -- -10.33288 -10.32014 -10.23295 -10.21151 -10.20108 Alpha occ. eigenvalues -- -1.11704 -1.10635 -1.02655 -1.01558 -0.89527 Alpha occ. eigenvalues -- -0.80314 -0.72585 -0.66780 -0.60830 -0.58982 Alpha occ. eigenvalues -- -0.51357 -0.50690 -0.49203 -0.48792 -0.47958 Alpha occ. eigenvalues -- -0.45996 -0.45092 -0.43190 -0.41406 -0.40461 Alpha occ. eigenvalues -- -0.39254 -0.38666 -0.36871 -0.35719 -0.33094 Alpha occ. eigenvalues -- -0.31907 -0.28795 -0.27678 -0.23924 Alpha virt. eigenvalues -- -0.00061 0.00751 0.06074 0.06382 0.09490 Alpha virt. eigenvalues -- 0.10853 0.12482 0.14660 0.16438 0.17451 Alpha virt. eigenvalues -- 0.18935 0.20266 0.21433 0.22036 0.24954 Alpha virt. eigenvalues -- 0.26301 0.31509 0.33146 0.35986 0.37617 Alpha virt. eigenvalues -- 0.50498 0.52329 0.53867 0.54792 0.56325 Alpha virt. eigenvalues -- 0.57712 0.61915 0.64319 0.64573 0.66134 Alpha virt. eigenvalues -- 0.66512 0.67703 0.71751 0.72638 0.76060 Alpha virt. eigenvalues -- 0.76562 0.77666 0.80247 0.80684 0.81841 Alpha virt. eigenvalues -- 0.85013 0.85643 0.87411 0.89976 0.90556 Alpha virt. eigenvalues -- 0.91356 0.91898 0.92923 0.93552 0.93925 Alpha virt. eigenvalues -- 0.95295 0.97326 0.99988 1.01109 1.01709 Alpha virt. eigenvalues -- 1.06829 1.09370 1.09979 1.12145 1.18529 Alpha virt. eigenvalues -- 1.21083 1.26924 1.33623 1.37823 1.38892 Alpha virt. eigenvalues -- 1.40784 1.47915 1.48313 1.52491 1.54909 Alpha virt. eigenvalues -- 1.57432 1.59558 1.68061 1.68761 1.71425 Alpha virt. eigenvalues -- 1.73450 1.75219 1.76684 1.77086 1.79818 Alpha virt. eigenvalues -- 1.80401 1.82689 1.83551 1.87039 1.88600 Alpha virt. eigenvalues -- 1.90645 1.91550 1.95027 1.97779 1.99015 Alpha virt. eigenvalues -- 2.01150 2.06357 2.07105 2.09487 2.12177 Alpha virt. eigenvalues -- 2.18510 2.25562 2.28111 2.31857 2.37651 Alpha virt. eigenvalues -- 2.37974 2.40144 2.44138 2.46736 2.49002 Alpha virt. eigenvalues -- 2.52888 2.58517 2.63525 2.64945 2.67587 Alpha virt. eigenvalues -- 2.71089 2.73073 2.81833 2.84444 2.88030 Alpha virt. eigenvalues -- 2.96969 2.98655 3.09108 3.10116 3.77751 Alpha virt. eigenvalues -- 3.81844 3.85474 4.06572 4.13162 4.18566 Alpha virt. eigenvalues -- 4.27525 4.40326 4.54021 4.64006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.906445 0.311096 -0.033021 0.001625 -0.040048 0.307985 2 C 0.311096 5.055982 0.319757 -0.069102 0.377616 -0.037649 3 C -0.033021 0.319757 4.362331 0.560371 -0.042458 0.005554 4 O 0.001625 -0.069102 0.560371 8.043472 0.002521 -0.000097 5 H -0.040048 0.377616 -0.042458 0.002521 0.574255 -0.004059 6 H 0.307985 -0.037649 0.005554 -0.000097 -0.004059 0.453723 7 H 0.308332 -0.035979 -0.011096 0.000093 0.006155 -0.029470 8 O -0.001121 -0.095810 0.275267 -0.086405 0.003204 0.000081 9 H -0.000407 0.010613 -0.006404 0.011068 -0.000292 0.000027 10 C -0.059952 0.325282 -0.032565 -0.002227 -0.048110 -0.002860 11 H -0.001902 -0.035918 0.004261 -0.000105 -0.004272 0.005767 12 H 0.000498 -0.034395 -0.008962 -0.000102 0.005507 -0.000300 13 C 0.004856 -0.031157 -0.000477 0.001346 -0.001640 0.000045 14 H 0.000036 -0.001506 -0.000820 0.000202 0.004801 0.000004 15 H 0.000005 -0.003950 0.005913 0.004901 -0.000109 0.000008 16 C -0.000090 0.003547 0.000112 0.000141 -0.000055 -0.000013 17 O -0.000001 0.000451 -0.000010 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000011 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.308332 -0.001121 -0.000407 -0.059952 -0.001902 0.000498 2 C -0.035979 -0.095810 0.010613 0.325282 -0.035918 -0.034395 3 C -0.011096 0.275267 -0.006404 -0.032565 0.004261 -0.008962 4 O 0.000093 -0.086405 0.011068 -0.002227 -0.000105 -0.000102 5 H 0.006155 0.003204 -0.000292 -0.048110 -0.004272 0.005507 6 H -0.029470 0.000081 0.000027 -0.002860 0.005767 -0.000300 7 H 0.435371 0.009527 -0.000299 -0.002388 -0.000288 0.004438 8 O 0.009527 8.242845 0.218222 -0.000481 -0.000040 0.004124 9 H -0.000299 0.218222 0.352126 -0.000305 0.000017 -0.000177 10 C -0.002388 -0.000481 -0.000305 5.150907 0.371275 0.366494 11 H -0.000288 -0.000040 0.000017 0.371275 0.574255 -0.031823 12 H 0.004438 0.004124 -0.000177 0.366494 -0.031823 0.567070 13 C 0.000067 -0.000105 -0.000051 0.295151 -0.035408 -0.032973 14 H 0.000012 0.000010 0.000000 -0.036845 -0.003712 0.004790 15 H 0.000002 -0.000257 0.000051 -0.032129 0.004725 -0.003540 16 C -0.000004 -0.000006 -0.000002 -0.024277 -0.004327 -0.003598 17 O 0.000000 0.000000 0.000000 0.006871 0.004397 0.002798 18 O 0.000000 0.000000 0.000000 0.002516 0.000098 0.000062 19 H 0.000000 0.000000 0.000000 -0.000323 -0.000010 -0.000007 13 14 15 16 17 18 1 N 0.004856 0.000036 0.000005 -0.000090 -0.000001 0.000000 2 C -0.031157 -0.001506 -0.003950 0.003547 0.000451 -0.000011 3 C -0.000477 -0.000820 0.005913 0.000112 -0.000010 -0.000002 4 O 0.001346 0.000202 0.004901 0.000141 0.000000 0.000000 5 H -0.001640 0.004801 -0.000109 -0.000055 0.000001 0.000000 6 H 0.000045 0.000004 0.000008 -0.000013 -0.000001 0.000000 7 H 0.000067 0.000012 0.000002 -0.000004 0.000000 0.000000 8 O -0.000105 0.000010 -0.000257 -0.000006 0.000000 0.000000 9 H -0.000051 0.000000 0.000051 -0.000002 0.000000 0.000000 10 C 0.295151 -0.036845 -0.032129 -0.024277 0.006871 0.002516 11 H -0.035408 -0.003712 0.004725 -0.004327 0.004397 0.000098 12 H -0.032973 0.004790 -0.003540 -0.003598 0.002798 0.000062 13 C 5.326891 0.359773 0.355159 0.300373 -0.091277 -0.097018 14 H 0.359773 0.538968 -0.026720 -0.024090 0.000904 0.001999 15 H 0.355159 -0.026720 0.516028 -0.021385 0.001077 0.002431 16 C 0.300373 -0.024090 -0.021385 4.340650 0.581244 0.281436 17 O -0.091277 0.000904 0.001077 0.581244 8.031121 -0.083903 18 O -0.097018 0.001999 0.002431 0.281436 -0.083903 8.248397 19 H 0.011272 -0.000364 -0.000322 -0.005921 0.011798 0.212162 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000323 11 H -0.000010 12 H -0.000007 13 C 0.011272 14 H -0.000364 15 H -0.000322 16 C -0.005921 17 O 0.011798 18 O 0.212162 19 H 0.369116 Mulliken atomic charges: 1 1 N -0.704335 2 C -0.058870 3 C 0.602248 4 O -0.467700 5 H 0.166985 6 H 0.301255 7 H 0.315527 8 O -0.569056 9 H 0.415812 10 C -0.276035 11 H 0.153008 12 H 0.160094 13 C -0.364827 14 H 0.182557 15 H 0.198112 16 C 0.576266 17 O -0.465469 18 O -0.568169 19 H 0.402598 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.087553 2 C 0.108115 3 C 0.602248 4 O -0.467700 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.153243 9 H 0.000000 10 C 0.037067 11 H 0.000000 12 H 0.000000 13 C 0.015842 14 H 0.000000 15 H 0.000000 16 C 0.576266 17 O -0.465469 18 O -0.165571 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.470528 2 C 0.298490 3 C 1.004906 4 O -0.688686 5 H -0.032209 6 H 0.140352 7 H 0.162553 8 O -0.660293 9 H 0.290137 10 C 0.057173 11 H -0.029510 12 H -0.016680 13 C -0.032354 14 H 0.005294 15 H 0.026500 16 C 1.095423 17 O -0.708089 18 O -0.707773 19 H 0.265293 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.167623 2 C 0.266281 3 C 1.004906 4 O -0.688686 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.370156 9 H 0.000000 10 C 0.010983 11 H 0.000000 12 H 0.000000 13 C -0.000560 14 H 0.000000 15 H 0.000000 16 C 1.095423 17 O -0.708089 18 O -0.442480 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.7780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3605 Y= 0.4338 Z= 0.8244 Tot= 0.9989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3681 YY= -60.2230 ZZ= -55.9812 XY= -3.4173 XZ= -6.6474 YZ= -6.3341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4893 YY= -2.3655 ZZ= 1.8762 XY= -3.4173 XZ= -6.6474 YZ= -6.3341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3080 YYY= 13.5641 ZZZ= 5.5592 XYY= -11.7851 XXY= -29.4742 XXZ= 18.8764 XZZ= -5.1345 YZZ= -4.9705 YYZ= 8.5292 XYZ= 0.1872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1440.1213 YYYY= -422.8380 ZZZZ= -168.5295 XXXY= 7.1835 XXXZ= -50.9779 YYYX= -21.5709 YYYZ= -21.3859 ZZZX= -17.5713 ZZZY= -8.7376 XXYY= -373.6084 XXZZ= -300.1334 YYZZ= -93.4464 XXYZ= -38.2823 YYXZ= -29.0512 ZZXY= 10.5039 N-N= 5.418348345861D+02 E-N=-2.375004324452D+03 KE= 5.467564758879D+02 Exact polarizability: 76.016 -2.039 71.347 -2.727 3.555 57.892 Approx polarizability: 90.106 -1.859 112.578 -4.735 14.856 91.437 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001491794 -0.000321934 0.000241574 2 6 -0.000773206 0.000442803 -0.000141783 3 6 -0.001144095 -0.000259276 0.001290699 4 8 0.000892430 0.000010515 -0.000343208 5 1 -0.000006179 0.000005409 -0.000034627 6 1 -0.000394100 0.000087178 -0.000210302 7 1 -0.000563816 -0.000097875 -0.000046408 8 8 0.001105877 0.000039758 -0.000823217 9 1 -0.000673950 0.000068314 0.000032968 10 6 -0.000112957 0.000131292 0.000036924 11 1 0.000017340 0.000032305 -0.000032939 12 1 -0.000032652 -0.000068312 -0.000012172 13 6 0.000376685 0.000242859 0.000315923 14 1 -0.000043373 -0.000078385 -0.000040921 15 1 -0.000111745 -0.000034609 -0.000064207 16 6 -0.002818248 0.000634725 -0.000281226 17 8 0.001492910 -0.000133492 0.000153119 18 8 0.001752571 -0.000879313 -0.000174834 19 1 -0.000455286 0.000178036 0.000134640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818248 RMS 0.000665607 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 541.8348345861 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) = -551.615386132 A.U. after 10 cycles Convg = 0.5698D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 68.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21141 -19.19013 -19.15127 -19.13647 -14.32979 Alpha occ. eigenvalues -- -10.33075 -10.31856 -10.24023 -10.20497 -10.20103 Alpha occ. eigenvalues -- -1.11861 -1.09977 -1.02710 -1.01020 -0.90477 Alpha occ. eigenvalues -- -0.80023 -0.72812 -0.66820 -0.61178 -0.58387 Alpha occ. eigenvalues -- -0.52097 -0.50248 -0.49382 -0.47951 -0.47646 Alpha occ. eigenvalues -- -0.46679 -0.45465 -0.42913 -0.41631 -0.40458 Alpha occ. eigenvalues -- -0.39112 -0.38411 -0.36908 -0.35693 -0.33037 Alpha occ. eigenvalues -- -0.31384 -0.28746 -0.27290 -0.24985 Alpha virt. eigenvalues -- -0.00282 0.01352 0.05135 0.08423 0.08569 Alpha virt. eigenvalues -- 0.10877 0.12254 0.14508 0.16247 0.16941 Alpha virt. eigenvalues -- 0.18973 0.20120 0.21256 0.22051 0.25430 Alpha virt. eigenvalues -- 0.26361 0.30914 0.33404 0.35696 0.37919 Alpha virt. eigenvalues -- 0.50542 0.53065 0.53861 0.55010 0.56404 Alpha virt. eigenvalues -- 0.57232 0.61597 0.64117 0.64820 0.65151 Alpha virt. eigenvalues -- 0.67738 0.67953 0.71075 0.72767 0.75351 Alpha virt. eigenvalues -- 0.76161 0.78469 0.79840 0.80229 0.81761 Alpha virt. eigenvalues -- 0.85679 0.86090 0.87355 0.89442 0.90059 Alpha virt. eigenvalues -- 0.91009 0.91700 0.93385 0.93866 0.94475 Alpha virt. eigenvalues -- 0.95731 0.97754 0.99352 1.00981 1.01960 Alpha virt. eigenvalues -- 1.05910 1.08593 1.10484 1.13293 1.18619 Alpha virt. eigenvalues -- 1.20447 1.27543 1.33219 1.37071 1.39939 Alpha virt. eigenvalues -- 1.40571 1.47188 1.47764 1.53026 1.55681 Alpha virt. eigenvalues -- 1.57139 1.59876 1.68064 1.69143 1.71743 Alpha virt. eigenvalues -- 1.74234 1.74896 1.76139 1.77208 1.80327 Alpha virt. eigenvalues -- 1.80593 1.82019 1.83393 1.86900 1.88638 Alpha virt. eigenvalues -- 1.90915 1.92647 1.95159 1.97313 1.99131 Alpha virt. eigenvalues -- 2.01014 2.06632 2.06717 2.09440 2.11755 Alpha virt. eigenvalues -- 2.17791 2.25775 2.27988 2.31852 2.36812 Alpha virt. eigenvalues -- 2.38758 2.39425 2.45075 2.46541 2.49710 Alpha virt. eigenvalues -- 2.52125 2.57896 2.64496 2.65101 2.66767 Alpha virt. eigenvalues -- 2.71284 2.73885 2.81077 2.83596 2.88902 Alpha virt. eigenvalues -- 2.97578 2.98350 3.08140 3.11421 3.76813 Alpha virt. eigenvalues -- 3.82767 3.84890 4.07655 4.13034 4.18439 Alpha virt. eigenvalues -- 4.27515 4.40705 4.53991 4.63591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.927791 0.304340 -0.032283 0.001670 -0.040819 0.308502 2 C 0.304340 5.059040 0.321441 -0.069115 0.377327 -0.037268 3 C -0.032283 0.321441 4.367611 0.561154 -0.043150 0.005493 4 O 0.001670 -0.069115 0.561154 8.042757 0.002320 -0.000097 5 H -0.040819 0.377327 -0.043150 0.002320 0.574524 -0.004055 6 H 0.308502 -0.037268 0.005493 -0.000097 -0.004055 0.450910 7 H 0.306962 -0.035859 -0.011254 0.000089 0.006209 -0.029610 8 O -0.001136 -0.095403 0.270684 -0.086633 0.003224 0.000074 9 H -0.000420 0.010784 -0.006206 0.011686 -0.000300 0.000028 10 C -0.060275 0.328214 -0.032431 -0.002255 -0.045849 -0.002350 11 H -0.002126 -0.035982 0.004296 -0.000101 -0.004304 0.005713 12 H 0.000288 -0.035594 -0.009257 -0.000099 0.005524 -0.000296 13 C 0.004777 -0.032480 -0.000092 0.001193 -0.001597 0.000026 14 H 0.000036 -0.001751 -0.000928 0.000214 0.004779 0.000004 15 H 0.000000 -0.004388 0.006083 0.004325 -0.000145 0.000009 16 C -0.000087 0.003678 0.000095 0.000130 -0.000051 -0.000012 17 O -0.000001 0.000481 -0.000011 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000010 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.306962 -0.001136 -0.000420 -0.060275 -0.002126 0.000288 2 C -0.035859 -0.095403 0.010784 0.328214 -0.035982 -0.035594 3 C -0.011254 0.270684 -0.006206 -0.032431 0.004296 -0.009257 4 O 0.000089 -0.086633 0.011686 -0.002255 -0.000101 -0.000099 5 H 0.006209 0.003224 -0.000300 -0.045849 -0.004304 0.005524 6 H -0.029610 0.000074 0.000028 -0.002350 0.005713 -0.000296 7 H 0.440194 0.009627 -0.000310 -0.002041 -0.000286 0.004472 8 O 0.009627 8.252263 0.215729 -0.000342 -0.000036 0.003961 9 H -0.000310 0.215729 0.359850 -0.000328 0.000017 -0.000173 10 C -0.002041 -0.000342 -0.000328 5.139525 0.372269 0.367190 11 H -0.000286 -0.000036 0.000017 0.372269 0.565062 -0.031270 12 H 0.004472 0.003961 -0.000173 0.367190 -0.031270 0.567170 13 C 0.000050 -0.000131 -0.000048 0.299195 -0.034524 -0.032892 14 H 0.000012 0.000009 0.000000 -0.036957 -0.003678 0.004757 15 H 0.000002 -0.000245 0.000054 -0.032819 0.004696 -0.003547 16 C -0.000004 -0.000005 -0.000002 -0.024014 -0.003899 -0.003245 17 O 0.000000 0.000000 0.000000 0.007460 0.004636 0.002966 18 O 0.000000 0.000000 0.000000 0.002598 0.000103 0.000068 19 H 0.000000 0.000000 0.000000 -0.000312 -0.000010 -0.000007 13 14 15 16 17 18 1 N 0.004777 0.000036 0.000000 -0.000087 -0.000001 0.000000 2 C -0.032480 -0.001751 -0.004388 0.003678 0.000481 -0.000010 3 C -0.000092 -0.000928 0.006083 0.000095 -0.000011 -0.000002 4 O 0.001193 0.000214 0.004325 0.000130 0.000000 0.000000 5 H -0.001597 0.004779 -0.000145 -0.000051 0.000001 0.000000 6 H 0.000026 0.000004 0.000009 -0.000012 -0.000001 0.000000 7 H 0.000050 0.000012 0.000002 -0.000004 0.000000 0.000000 8 O -0.000131 0.000009 -0.000245 -0.000005 0.000000 0.000000 9 H -0.000048 0.000000 0.000054 -0.000002 0.000000 0.000000 10 C 0.299195 -0.036957 -0.032819 -0.024014 0.007460 0.002598 11 H -0.034524 -0.003678 0.004696 -0.003899 0.004636 0.000103 12 H -0.032892 0.004757 -0.003547 -0.003245 0.002966 0.000068 13 C 5.327605 0.360051 0.355343 0.298851 -0.091700 -0.098912 14 H 0.360051 0.536891 -0.027070 -0.022857 0.000853 0.002099 15 H 0.355343 -0.027070 0.520687 -0.020682 0.001061 0.002544 16 C 0.298851 -0.022857 -0.020682 4.327435 0.581458 0.288962 17 O -0.091700 0.000853 0.001061 0.581458 8.025697 -0.083448 18 O -0.098912 0.002099 0.002544 0.288962 -0.083448 8.235876 19 H 0.010943 -0.000335 -0.000304 -0.006231 0.010724 0.217294 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000312 11 H -0.000010 12 H -0.000007 13 C 0.010943 14 H -0.000335 15 H -0.000304 16 C -0.006231 17 O 0.010724 18 O 0.217294 19 H 0.352789 Mulliken atomic charges: 1 1 N -0.717220 2 C -0.057456 3 C 0.598755 4 O -0.467238 5 H 0.166360 6 H 0.302931 7 H 0.311749 8 O -0.571641 9 H 0.409639 10 C -0.276478 11 H 0.159423 12 H 0.159986 13 C -0.365658 14 H 0.183872 15 H 0.194397 16 C 0.580478 17 O -0.460176 18 O -0.567173 19 H 0.415449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.102540 2 C 0.108904 3 C 0.598755 4 O -0.467238 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.162001 9 H 0.000000 10 C 0.042931 11 H 0.000000 12 H 0.000000 13 C 0.012611 14 H 0.000000 15 H 0.000000 16 C 0.580478 17 O -0.460176 18 O -0.151724 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.479593 2 C 0.292293 3 C 1.004460 4 O -0.688150 5 H -0.032001 6 H 0.142063 7 H 0.158258 8 O -0.660133 9 H 0.281380 10 C 0.057916 11 H -0.024158 12 H -0.016714 13 C -0.029811 14 H 0.004828 15 H 0.021322 16 C 1.096822 17 O -0.701894 18 O -0.711596 19 H 0.284709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.179273 2 C 0.260293 3 C 1.004460 4 O -0.688150 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.378754 9 H 0.000000 10 C 0.017044 11 H 0.000000 12 H 0.000000 13 C -0.003662 14 H 0.000000 15 H 0.000000 16 C 1.096822 17 O -0.701894 18 O -0.426887 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.5613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0881 Y= 0.4152 Z= 0.7976 Tot= 1.4116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9196 YY= -60.3094 ZZ= -56.0519 XY= -3.3897 XZ= -6.5226 YZ= -6.2795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8407 YY= -2.5491 ZZ= 1.7084 XY= -3.3897 XZ= -6.5226 YZ= -6.2795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.1766 YYY= 13.4776 ZZZ= 5.4110 XYY= -10.4487 XXY= -30.2187 XXZ= 18.8637 XZZ= -4.4346 YZZ= -4.8910 YYZ= 8.4232 XYZ= 0.0719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1422.9421 YYYY= -423.3905 ZZZZ= -168.8487 XXXY= 5.3837 XXXZ= -48.8730 YYYX= -21.0140 YYYZ= -21.2899 ZZZX= -17.1252 ZZZY= -8.5338 XXYY= -374.5191 XXZZ= -300.7176 YYZZ= -93.6171 XXYZ= -37.4029 YYXZ= -28.8729 ZZXY= 10.3547 N-N= 5.418348345861D+02 E-N=-2.375011727204D+03 KE= 5.467517060595D+02 Exact polarizability: 75.502 -1.837 71.394 -2.843 3.530 57.942 Approx polarizability: 89.471 -1.570 112.740 -4.856 14.860 91.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001506432 0.000334016 -0.000244430 2 6 0.000755489 -0.000435855 0.000138964 3 6 0.001142178 0.000264125 -0.001291156 4 8 -0.000899039 -0.000008135 0.000339460 5 1 0.000011787 -0.000000851 0.000031734 6 1 0.000406402 -0.000079341 0.000208837 7 1 0.000568211 0.000106761 0.000050417 8 8 -0.001111349 -0.000017635 0.000831210 9 1 0.000660894 -0.000062758 -0.000031182 10 6 0.000117811 -0.000121668 -0.000022564 11 1 -0.000002897 -0.000031873 0.000026409 12 1 0.000033060 0.000062315 0.000015733 13 6 -0.000384459 -0.000260094 -0.000328432 14 1 0.000038089 0.000077546 0.000036048 15 1 0.000099165 0.000027124 0.000070062 16 6 0.002826354 -0.000653512 0.000277427 17 8 -0.001476931 0.000131856 -0.000152397 18 8 -0.001778311 0.000856369 0.000168435 19 1 0.000499978 -0.000188387 -0.000124576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826354 RMS 0.000667935 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 541.8348345861 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) = -551.614524134 A.U. after 10 cycles Convg = 0.4584D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 68.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20300 -19.19830 -19.14482 -19.14346 -14.32838 Alpha occ. eigenvalues -- -10.32608 -10.32373 -10.23799 -10.20790 -10.20299 Alpha occ. eigenvalues -- -1.11043 -1.10803 -1.01903 -1.01859 -0.90319 Alpha occ. eigenvalues -- -0.80247 -0.72763 -0.66806 -0.60895 -0.58775 Alpha occ. eigenvalues -- -0.51808 -0.50459 -0.49022 -0.48364 -0.47981 Alpha occ. eigenvalues -- -0.46463 -0.45240 -0.43162 -0.41406 -0.40433 Alpha occ. eigenvalues -- -0.39137 -0.38724 -0.37005 -0.35821 -0.32264 Alpha occ. eigenvalues -- -0.32230 -0.28166 -0.27996 -0.24770 Alpha virt. eigenvalues -- 0.00335 0.00669 0.05805 0.07432 0.08817 Alpha virt. eigenvalues -- 0.10813 0.12236 0.14366 0.16250 0.16854 Alpha virt. eigenvalues -- 0.18935 0.20027 0.21335 0.21880 0.25272 Alpha virt. eigenvalues -- 0.26130 0.31295 0.33235 0.35965 0.37597 Alpha virt. eigenvalues -- 0.50554 0.52669 0.53986 0.54827 0.56368 Alpha virt. eigenvalues -- 0.57339 0.61686 0.64297 0.64539 0.65782 Alpha virt. eigenvalues -- 0.67070 0.67739 0.71157 0.72697 0.75708 Alpha virt. eigenvalues -- 0.76488 0.78127 0.80192 0.80230 0.81709 Alpha virt. eigenvalues -- 0.85357 0.85613 0.87317 0.89763 0.90140 Alpha virt. eigenvalues -- 0.91105 0.91684 0.93175 0.93720 0.94014 Alpha virt. eigenvalues -- 0.95561 0.97531 0.99667 1.00897 1.01738 Alpha virt. eigenvalues -- 1.06625 1.09251 1.10118 1.12538 1.18584 Alpha virt. eigenvalues -- 1.20762 1.27310 1.33314 1.37494 1.39623 Alpha virt. eigenvalues -- 1.40553 1.47504 1.47983 1.52753 1.55212 Alpha virt. eigenvalues -- 1.57307 1.59698 1.68245 1.68946 1.71633 Alpha virt. eigenvalues -- 1.73817 1.75089 1.76535 1.77154 1.80080 Alpha virt. eigenvalues -- 1.80463 1.82460 1.83526 1.86930 1.88583 Alpha virt. eigenvalues -- 1.90733 1.92108 1.95056 1.97519 1.99007 Alpha virt. eigenvalues -- 2.00988 2.06533 2.06758 2.09405 2.11812 Alpha virt. eigenvalues -- 2.18044 2.25667 2.27927 2.31820 2.37099 Alpha virt. eigenvalues -- 2.38524 2.39681 2.44641 2.46671 2.49326 Alpha virt. eigenvalues -- 2.52328 2.58183 2.64142 2.64847 2.67211 Alpha virt. eigenvalues -- 2.71237 2.73439 2.81428 2.84120 2.88372 Alpha virt. eigenvalues -- 2.97528 2.98431 3.08802 3.10725 3.76991 Alpha virt. eigenvalues -- 3.82512 3.85129 4.07124 4.13167 4.18565 Alpha virt. eigenvalues -- 4.27510 4.40488 4.54031 4.63695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.921678 0.305038 -0.032107 0.001627 -0.040348 0.306450 2 C 0.305038 5.061124 0.320224 -0.068905 0.377513 -0.038131 3 C -0.032107 0.320224 4.362540 0.562303 -0.042012 0.005537 4 O 0.001627 -0.068905 0.562303 8.033881 0.002529 -0.000099 5 H -0.040348 0.377513 -0.042012 0.002529 0.572229 -0.004117 6 H 0.306450 -0.038131 0.005537 -0.000099 -0.004117 0.461278 7 H 0.306966 -0.036100 -0.010976 0.000094 0.006191 -0.030015 8 O -0.001062 -0.096585 0.272074 -0.086455 0.003195 0.000077 9 H -0.000402 0.010623 -0.006286 0.011232 -0.000292 0.000028 10 C -0.060029 0.328945 -0.032747 -0.002316 -0.046755 -0.002657 11 H -0.002069 -0.036578 0.004304 -0.000104 -0.004337 0.005949 12 H 0.000335 -0.034991 -0.009043 -0.000098 0.005505 -0.000300 13 C 0.004804 -0.032300 -0.000125 0.001279 -0.001534 0.000035 14 H 0.000037 -0.001566 -0.000883 0.000210 0.004704 0.000004 15 H 0.000005 -0.004083 0.005946 0.004590 -0.000127 0.000009 16 C -0.000088 0.003606 0.000113 0.000135 -0.000048 -0.000013 17 O -0.000001 0.000469 -0.000011 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000010 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.306966 -0.001062 -0.000402 -0.060029 -0.002069 0.000335 2 C -0.036100 -0.096585 0.010623 0.328945 -0.036578 -0.034991 3 C -0.010976 0.272074 -0.006286 -0.032747 0.004304 -0.009043 4 O 0.000094 -0.086455 0.011232 -0.002316 -0.000104 -0.000098 5 H 0.006191 0.003195 -0.000292 -0.046755 -0.004337 0.005505 6 H -0.030015 0.000077 0.000028 -0.002657 0.005949 -0.000300 7 H 0.440654 0.009764 -0.000311 -0.002162 -0.000281 0.004524 8 O 0.009764 8.251434 0.218307 -0.000387 -0.000040 0.004071 9 H -0.000311 0.218307 0.350709 -0.000302 0.000017 -0.000176 10 C -0.002162 -0.000387 -0.000302 5.143752 0.369700 0.366375 11 H -0.000281 -0.000040 0.000017 0.369700 0.580954 -0.032406 12 H 0.004524 0.004071 -0.000176 0.366375 -0.032406 0.569119 13 C 0.000058 -0.000125 -0.000049 0.298106 -0.035109 -0.032435 14 H 0.000012 0.000009 0.000000 -0.037431 -0.003705 0.004760 15 H 0.000002 -0.000249 0.000050 -0.032334 0.004711 -0.003509 16 C -0.000004 -0.000005 -0.000002 -0.024031 -0.004192 -0.003523 17 O 0.000000 0.000000 0.000000 0.007127 0.004662 0.002959 18 O 0.000000 0.000000 0.000000 0.002582 0.000101 0.000063 19 H 0.000000 0.000000 0.000000 -0.000319 -0.000010 -0.000007 13 14 15 16 17 18 1 N 0.004804 0.000037 0.000005 -0.000088 -0.000001 0.000000 2 C -0.032300 -0.001566 -0.004083 0.003606 0.000469 -0.000010 3 C -0.000125 -0.000883 0.005946 0.000113 -0.000011 -0.000002 4 O 0.001279 0.000210 0.004590 0.000135 0.000000 0.000000 5 H -0.001534 0.004704 -0.000127 -0.000048 0.000001 0.000000 6 H 0.000035 0.000004 0.000009 -0.000013 -0.000001 0.000000 7 H 0.000058 0.000012 0.000002 -0.000004 0.000000 0.000000 8 O -0.000125 0.000009 -0.000249 -0.000005 0.000000 0.000000 9 H -0.000049 0.000000 0.000050 -0.000002 0.000000 0.000000 10 C 0.298106 -0.037431 -0.032334 -0.024031 0.007127 0.002582 11 H -0.035109 -0.003705 0.004711 -0.004192 0.004662 0.000101 12 H -0.032435 0.004760 -0.003509 -0.003523 0.002959 0.000063 13 C 5.324535 0.360378 0.356441 0.300535 -0.091893 -0.097693 14 H 0.360378 0.535573 -0.026004 -0.023280 0.000919 0.001944 15 H 0.356441 -0.026004 0.508442 -0.020545 0.001064 0.002393 16 C 0.300535 -0.023280 -0.020545 4.330861 0.579574 0.288979 17 O -0.091893 0.000919 0.001064 0.579574 8.037224 -0.083573 18 O -0.097693 0.001944 0.002393 0.288979 -0.083573 8.232591 19 H 0.011079 -0.000346 -0.000305 -0.006138 0.010989 0.215186 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000319 11 H -0.000010 12 H -0.000007 13 C 0.011079 14 H -0.000346 15 H -0.000305 16 C -0.006138 17 O 0.010989 18 O 0.215186 19 H 0.360348 Mulliken atomic charges: 1 1 N -0.710833 2 C -0.058294 3 C 0.601152 4 O -0.459901 5 H 0.167703 6 H 0.295966 7 H 0.311587 8 O -0.574022 9 H 0.416852 10 C -0.275117 11 H 0.148434 12 H 0.158776 13 C -0.365987 14 H 0.184664 15 H 0.203504 16 C 0.578067 17 O -0.469508 18 O -0.562562 19 H 0.409521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.103280 2 C 0.109409 3 C 0.601152 4 O -0.459901 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.157171 9 H 0.000000 10 C 0.032093 11 H 0.000000 12 H 0.000000 13 C 0.022181 14 H 0.000000 15 H 0.000000 16 C 0.578067 17 O -0.469508 18 O -0.153041 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472935 2 C 0.294614 3 C 1.003036 4 O -0.679145 5 H -0.031158 6 H 0.133456 7 H 0.158246 8 O -0.665628 9 H 0.291191 10 C 0.060440 11 H -0.033144 12 H -0.018084 13 C -0.034149 14 H 0.006799 15 H 0.029623 16 C 1.099276 17 O -0.713578 18 O -0.705215 19 H 0.276354 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.181232 2 C 0.263456 3 C 1.003036 4 O -0.679145 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.374437 9 H 0.000000 10 C 0.009212 11 H 0.000000 12 H 0.000000 13 C 0.002272 14 H 0.000000 15 H 0.000000 16 C 1.099276 17 O -0.713578 18 O -0.428860 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.6948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7343 Y= 0.0813 Z= 0.7941 Tot= 1.0846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0764 YY= -60.3684 ZZ= -56.0156 XY= -3.3301 XZ= -6.6552 YZ= -6.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7438 YY= -2.5483 ZZ= 1.8045 XY= -3.3301 XZ= -6.6552 YZ= -6.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.6237 YYY= 11.8308 ZZZ= 5.4497 XYY= -11.0395 XXY= -31.5289 XXZ= 18.7592 XZZ= -4.8316 YZZ= -5.2402 YYZ= 8.5720 XYZ= 0.0507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1429.6983 YYYY= -424.3873 ZZZZ= -168.5918 XXXY= 5.7845 XXXZ= -50.7379 YYYX= -19.8512 YYYZ= -20.8307 ZZZX= -17.5649 ZZZY= -8.6191 XXYY= -374.1752 XXZZ= -300.3420 YYZZ= -93.6417 XXYZ= -37.9841 YYXZ= -29.3530 ZZXY= 10.6684 N-N= 5.418348345861D+02 E-N=-2.374995263898D+03 KE= 5.467520782578D+02 Exact polarizability: 75.635 -1.958 71.451 -2.775 3.549 57.895 Approx polarizability: 89.636 -1.758 112.794 -4.809 14.878 91.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000409992 0.000734893 -0.000046507 2 6 0.000446541 -0.000544702 -0.000105884 3 6 -0.000223384 -0.002259329 -0.000273100 4 8 0.000177974 0.001846976 0.000086431 5 1 -0.000061355 0.000008473 0.000053169 6 1 0.000313027 -0.000020464 0.000045688 7 1 0.000043341 -0.000296726 0.000072988 8 8 -0.000074140 0.000746338 0.000203575 9 1 -0.000011671 -0.000316333 0.000069501 10 6 -0.000195942 -0.000040108 -0.000061599 11 1 0.000110913 0.000204675 -0.000099385 12 1 -0.000033261 -0.000068600 0.000066067 13 6 0.000036729 -0.000054600 0.000060492 14 1 -0.000021047 -0.000123840 0.000068135 15 1 0.000016708 0.000055846 -0.000091029 16 6 0.000483171 -0.002454007 -0.000840594 17 8 0.000297243 0.001608023 0.000554191 18 8 -0.000974771 0.001494860 0.000158519 19 1 0.000079915 -0.000521377 0.000079343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454007 RMS 0.000654332 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 541.8348345861 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) = -551.615154894 A.U. after 10 cycles Convg = 0.4882D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 68.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20680 -19.20030 -19.14825 -19.14344 -14.32013 Alpha occ. eigenvalues -- -10.32715 -10.32536 -10.23519 -10.20857 -10.19913 Alpha occ. eigenvalues -- -1.11454 -1.10878 -1.02366 -1.01815 -0.89683 Alpha occ. eigenvalues -- -0.80068 -0.72609 -0.66792 -0.60966 -0.58779 Alpha occ. eigenvalues -- -0.51565 -0.50357 -0.49227 -0.48330 -0.48004 Alpha occ. eigenvalues -- -0.46283 -0.45341 -0.42893 -0.41506 -0.40419 Alpha occ. eigenvalues -- -0.39149 -0.38676 -0.36829 -0.35635 -0.32693 Alpha occ. eigenvalues -- -0.32246 -0.28411 -0.27951 -0.24130 Alpha virt. eigenvalues -- 0.00075 0.00684 0.05645 0.07171 0.09243 Alpha virt. eigenvalues -- 0.10938 0.12483 0.14817 0.16442 0.17487 Alpha virt. eigenvalues -- 0.18996 0.20419 0.21499 0.22034 0.25338 Alpha virt. eigenvalues -- 0.26297 0.31223 0.33183 0.35930 0.37721 Alpha virt. eigenvalues -- 0.50548 0.52757 0.53899 0.54919 0.56407 Alpha virt. eigenvalues -- 0.57430 0.61830 0.64346 0.64732 0.65449 Alpha virt. eigenvalues -- 0.67151 0.67910 0.71682 0.72741 0.75723 Alpha virt. eigenvalues -- 0.76501 0.77826 0.79926 0.80524 0.81880 Alpha virt. eigenvalues -- 0.85653 0.85817 0.87514 0.89713 0.90521 Alpha virt. eigenvalues -- 0.91393 0.91846 0.93266 0.93732 0.94088 Alpha virt. eigenvalues -- 0.95496 0.97486 0.99774 1.01039 1.01890 Alpha virt. eigenvalues -- 1.06133 1.08735 1.10288 1.12879 1.18574 Alpha virt. eigenvalues -- 1.20786 1.27135 1.33527 1.37421 1.39587 Alpha virt. eigenvalues -- 1.40373 1.47606 1.48169 1.52778 1.55342 Alpha virt. eigenvalues -- 1.57239 1.59741 1.68158 1.68828 1.71493 Alpha virt. eigenvalues -- 1.73884 1.75028 1.76355 1.77146 1.80058 Alpha virt. eigenvalues -- 1.80465 1.82208 1.83383 1.86995 1.88634 Alpha virt. eigenvalues -- 1.90868 1.92069 1.95151 1.97581 1.99085 Alpha virt. eigenvalues -- 2.01175 2.06549 2.07043 2.09424 2.12099 Alpha virt. eigenvalues -- 2.18266 2.25691 2.28185 2.31879 2.37352 Alpha virt. eigenvalues -- 2.38387 2.39704 2.44629 2.46629 2.49299 Alpha virt. eigenvalues -- 2.52685 2.58235 2.64257 2.64825 2.67116 Alpha virt. eigenvalues -- 2.71315 2.73357 2.81492 2.83948 2.88504 Alpha virt. eigenvalues -- 2.97681 2.97904 3.08505 3.10751 3.77614 Alpha virt. eigenvalues -- 3.82316 3.84979 4.07151 4.13031 4.18421 Alpha virt. eigenvalues -- 4.27514 4.40540 4.53983 4.63886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.912643 0.310412 -0.033188 0.001667 -0.040514 0.309896 2 C 0.310412 5.053669 0.320918 -0.069305 0.377431 -0.036800 3 C -0.033188 0.320918 4.367375 0.559230 -0.043581 0.005504 4 O 0.001667 -0.069305 0.559230 8.052341 0.002309 -0.000096 5 H -0.040514 0.377431 -0.043581 0.002309 0.576543 -0.003999 6 H 0.309896 -0.036800 0.005504 -0.000096 -0.003999 0.443589 7 H 0.308318 -0.035745 -0.011367 0.000088 0.006173 -0.029063 8 O -0.001194 -0.094644 0.273932 -0.086585 0.003234 0.000078 9 H -0.000425 0.010774 -0.006336 0.011514 -0.000300 0.000027 10 C -0.060183 0.324877 -0.032231 -0.002165 -0.047202 -0.002558 11 H -0.001966 -0.035340 0.004252 -0.000102 -0.004239 0.005538 12 H 0.000449 -0.035009 -0.009172 -0.000103 0.005524 -0.000296 13 C 0.004829 -0.031331 -0.000452 0.001262 -0.001708 0.000035 14 H 0.000035 -0.001702 -0.000864 0.000206 0.004870 0.000004 15 H 0.000000 -0.004254 0.006032 0.004631 -0.000127 0.000008 16 C -0.000088 0.003618 0.000095 0.000136 -0.000059 -0.000012 17 O -0.000001 0.000462 -0.000010 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000011 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.308318 -0.001194 -0.000425 -0.060183 -0.001966 0.000449 2 C -0.035745 -0.094644 0.010774 0.324877 -0.035340 -0.035009 3 C -0.011367 0.273932 -0.006336 -0.032231 0.004252 -0.009172 4 O 0.000088 -0.086585 0.011514 -0.002165 -0.000102 -0.000103 5 H 0.006173 0.003234 -0.000300 -0.047202 -0.004239 0.005524 6 H -0.029063 0.000078 0.000027 -0.002558 0.005538 -0.000296 7 H 0.434930 0.009396 -0.000298 -0.002274 -0.000293 0.004385 8 O 0.009396 8.243640 0.215639 -0.000440 -0.000036 0.004013 9 H -0.000298 0.215639 0.361302 -0.000332 0.000017 -0.000174 10 C -0.002274 -0.000440 -0.000332 5.146184 0.373747 0.367344 11 H -0.000293 -0.000036 0.000017 0.373747 0.558536 -0.030690 12 H 0.004385 0.004013 -0.000174 0.367344 -0.030690 0.565102 13 C 0.000060 -0.000112 -0.000051 0.296393 -0.034815 -0.033423 14 H 0.000012 0.000010 0.000000 -0.036353 -0.003681 0.004785 15 H 0.000002 -0.000252 0.000054 -0.032607 0.004707 -0.003575 16 C -0.000004 -0.000006 -0.000002 -0.024269 -0.004038 -0.003330 17 O 0.000000 0.000000 0.000000 0.007198 0.004370 0.002804 18 O 0.000000 0.000000 0.000000 0.002533 0.000100 0.000066 19 H 0.000000 0.000000 0.000000 -0.000316 -0.000009 -0.000007 13 14 15 16 17 18 1 N 0.004829 0.000035 0.000000 -0.000088 -0.000001 0.000000 2 C -0.031331 -0.001702 -0.004254 0.003618 0.000462 -0.000011 3 C -0.000452 -0.000864 0.006032 0.000095 -0.000010 -0.000002 4 O 0.001262 0.000206 0.004631 0.000136 0.000000 0.000000 5 H -0.001708 0.004870 -0.000127 -0.000059 0.000001 0.000000 6 H 0.000035 0.000004 0.000008 -0.000012 -0.000001 0.000000 7 H 0.000060 0.000012 0.000002 -0.000004 0.000000 0.000000 8 O -0.000112 0.000010 -0.000252 -0.000006 0.000000 0.000000 9 H -0.000051 0.000000 0.000054 -0.000002 0.000000 0.000000 10 C 0.296393 -0.036353 -0.032607 -0.024269 0.007198 0.002533 11 H -0.034815 -0.003681 0.004707 -0.004038 0.004370 0.000100 12 H -0.033423 0.004785 -0.003575 -0.003330 0.002804 0.000066 13 C 5.329431 0.359468 0.353991 0.299086 -0.091081 -0.098270 14 H 0.359468 0.540280 -0.027794 -0.023672 0.000837 0.002156 15 H 0.353991 -0.027794 0.528446 -0.021546 0.001075 0.002583 16 C 0.299086 -0.023672 -0.021546 4.336866 0.583123 0.281444 17 O -0.091081 0.000837 0.001075 0.583123 8.019625 -0.083766 18 O -0.098270 0.002156 0.002583 0.281444 -0.083766 8.251565 19 H 0.011140 -0.000353 -0.000321 -0.006027 0.011516 0.214453 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000316 11 H -0.000009 12 H -0.000007 13 C 0.011140 14 H -0.000353 15 H -0.000321 16 C -0.006027 17 O 0.011516 18 O 0.214453 19 H 0.361269 Mulliken atomic charges: 1 1 N -0.710691 2 C -0.058021 3 C 0.599865 4 O -0.475027 5 H 0.165643 6 H 0.308145 7 H 0.315681 8 O -0.566673 9 H 0.408591 10 C -0.277346 11 H 0.163942 12 H 0.161304 13 C -0.364451 14 H 0.181755 15 H 0.188944 16 C 0.578686 17 O -0.456151 18 O -0.572852 19 H 0.408655 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.086865 2 C 0.107622 3 C 0.599865 4 O -0.475027 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.158082 9 H 0.000000 10 C 0.047900 11 H 0.000000 12 H 0.000000 13 C 0.006248 14 H 0.000000 15 H 0.000000 16 C 0.578686 17 O -0.456151 18 O -0.164197 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.476951 2 C 0.296011 3 C 1.006331 4 O -0.697629 5 H -0.033058 6 H 0.148791 7 H 0.162549 8 O -0.654798 9 H 0.280311 10 C 0.054700 11 H -0.020599 12 H -0.015323 13 C -0.027883 14 H 0.003280 15 H 0.018088 16 C 1.093076 17 O -0.696413 18 O -0.714457 19 H 0.273973 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.165611 2 C 0.262952 3 C 1.006331 4 O -0.697629 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.374487 9 H 0.000000 10 C 0.018778 11 H 0.000000 12 H 0.000000 13 C -0.006515 14 H 0.000000 15 H 0.000000 16 C 1.093076 17 O -0.696413 18 O -0.440484 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.6423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7157 Y= 0.7669 Z= 0.8282 Tot= 1.3365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2053 YY= -60.1669 ZZ= -56.0177 XY= -3.4764 XZ= -6.5143 YZ= -6.3518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5913 YY= -2.3702 ZZ= 1.7789 XY= -3.4764 XZ= -6.5143 YZ= -6.3518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.8973 YYY= 15.2026 ZZZ= 5.5209 XYY= -11.1909 XXY= -28.1707 XXZ= 18.9832 XZZ= -4.7361 YZZ= -4.6224 YYZ= 8.3827 XYZ= 0.2064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1433.1824 YYYY= -421.8734 ZZZZ= -168.7868 XXXY= 6.7660 XXXZ= -49.1010 YYYX= -22.7234 YYYZ= -21.8372 ZZZX= -17.1307 ZZZY= -8.6506 XXYY= -373.9566 XXZZ= -300.5062 YYZZ= -93.4260 XXYZ= -37.7010 YYXZ= -28.5734 ZZXY= 10.1909 N-N= 5.418348345861D+02 E-N=-2.375020806316D+03 KE= 5.467560376488D+02 Exact polarizability: 75.836 -1.910 71.293 -2.800 3.534 57.939 Approx polarizability: 89.877 -1.662 112.527 -4.789 14.833 91.477 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000396036 -0.000738323 0.000048812 2 6 -0.000436450 0.000558256 0.000107255 3 6 0.000219735 0.002263694 0.000273442 4 8 -0.000190548 -0.001868198 -0.000092374 5 1 0.000062855 -0.000006716 -0.000055079 6 1 -0.000294890 0.000057686 -0.000053883 7 1 -0.000034509 0.000309562 -0.000067520 8 8 0.000075126 -0.000714520 -0.000198538 9 1 0.000003405 0.000312189 -0.000065337 10 6 0.000182456 0.000031195 0.000071840 11 1 -0.000098248 -0.000185037 0.000092248 12 1 0.000036660 0.000068217 -0.000063958 13 6 -0.000031828 0.000054871 -0.000073043 14 1 0.000013642 0.000118587 -0.000069959 15 1 -0.000023991 -0.000078408 0.000098988 16 6 -0.000487764 0.002428155 0.000835273 17 8 -0.000285772 -0.001592543 -0.000552939 18 8 0.000970040 -0.001520318 -0.000155411 19 1 -0.000075957 0.000501650 -0.000079817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428155 RMS 0.000652954 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 541.8348345861 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) = -551.614212407 A.U. after 10 cycles Convg = 0.3873D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 68.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20663 -19.19939 -19.14582 -19.14472 -14.32333 Alpha occ. eigenvalues -- -10.32604 -10.32546 -10.23533 -10.20736 -10.20084 Alpha occ. eigenvalues -- -1.11360 -1.10867 -1.02179 -1.01884 -0.89912 Alpha occ. eigenvalues -- -0.80100 -0.72639 -0.66817 -0.60964 -0.58752 Alpha occ. eigenvalues -- -0.51662 -0.50388 -0.49100 -0.48373 -0.47983 Alpha occ. eigenvalues -- -0.46366 -0.45315 -0.43015 -0.41466 -0.40424 Alpha occ. eigenvalues -- -0.39134 -0.38650 -0.36876 -0.35683 -0.32547 Alpha occ. eigenvalues -- -0.32281 -0.28242 -0.28053 -0.24350 Alpha virt. eigenvalues -- 0.00215 0.00664 0.05571 0.07240 0.08981 Alpha virt. eigenvalues -- 0.11054 0.12290 0.14611 0.16627 0.17254 Alpha virt. eigenvalues -- 0.18896 0.20352 0.21442 0.22020 0.25337 Alpha virt. eigenvalues -- 0.26247 0.31284 0.33228 0.35990 0.37656 Alpha virt. eigenvalues -- 0.50547 0.52729 0.53985 0.54898 0.56406 Alpha virt. eigenvalues -- 0.57441 0.61868 0.64367 0.64678 0.65587 Alpha virt. eigenvalues -- 0.67093 0.67854 0.71519 0.72752 0.75721 Alpha virt. eigenvalues -- 0.76374 0.77918 0.80110 0.80462 0.81847 Alpha virt. eigenvalues -- 0.85454 0.85756 0.87445 0.89703 0.90359 Alpha virt. eigenvalues -- 0.91334 0.91732 0.93288 0.93718 0.94072 Alpha virt. eigenvalues -- 0.95491 0.97543 0.99656 1.00955 1.01828 Alpha virt. eigenvalues -- 1.06378 1.09039 1.10166 1.12626 1.18589 Alpha virt. eigenvalues -- 1.20758 1.27228 1.33474 1.37445 1.39577 Alpha virt. eigenvalues -- 1.40410 1.47591 1.48087 1.52786 1.55266 Alpha virt. eigenvalues -- 1.57257 1.59753 1.68189 1.68852 1.71527 Alpha virt. eigenvalues -- 1.73836 1.75065 1.76441 1.77118 1.80052 Alpha virt. eigenvalues -- 1.80424 1.82352 1.83465 1.86985 1.88637 Alpha virt. eigenvalues -- 1.90829 1.92086 1.95128 1.97570 1.99086 Alpha virt. eigenvalues -- 2.01122 2.06550 2.06952 2.09419 2.12045 Alpha virt. eigenvalues -- 2.18187 2.25689 2.28111 2.31857 2.37256 Alpha virt. eigenvalues -- 2.38457 2.39702 2.44645 2.46628 2.49305 Alpha virt. eigenvalues -- 2.52550 2.58237 2.64164 2.64842 2.67177 Alpha virt. eigenvalues -- 2.71304 2.73415 2.81476 2.83967 2.88426 Alpha virt. eigenvalues -- 2.97566 2.98194 3.08638 3.10717 3.77374 Alpha virt. eigenvalues -- 3.82362 3.84952 4.07119 4.13107 4.18516 Alpha virt. eigenvalues -- 4.27523 4.40516 4.54049 4.63870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.914896 0.307694 -0.032605 0.001644 -0.039633 0.309171 2 C 0.307694 5.056170 0.320663 -0.068786 0.379254 -0.037286 3 C -0.032605 0.320663 4.367951 0.561595 -0.042510 0.005488 4 O 0.001644 -0.068786 0.561595 8.038262 0.002295 -0.000096 5 H -0.039633 0.379254 -0.042510 0.002295 0.562399 -0.004022 6 H 0.309171 -0.037286 0.005488 -0.000096 -0.004022 0.448651 7 H 0.306146 -0.036287 -0.011417 0.000088 0.006185 -0.029715 8 O -0.001165 -0.095200 0.269200 -0.086522 0.003157 0.000073 9 H -0.000425 0.010805 -0.006254 0.011816 -0.000294 0.000028 10 C -0.060112 0.326626 -0.032351 -0.002203 -0.046342 -0.002475 11 H -0.001953 -0.035529 0.004259 -0.000102 -0.004264 0.005674 12 H 0.000446 -0.035424 -0.009293 -0.000099 0.005510 -0.000299 13 C 0.004804 -0.031939 -0.000280 0.001247 -0.001525 0.000037 14 H 0.000037 -0.001545 -0.000857 0.000198 0.004632 0.000004 15 H 0.000002 -0.004120 0.006010 0.004590 -0.000131 0.000009 16 C -0.000089 0.003577 0.000108 0.000135 -0.000052 -0.000012 17 O -0.000001 0.000464 -0.000010 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000010 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.306146 -0.001165 -0.000425 -0.060112 -0.001953 0.000446 2 C -0.036287 -0.095200 0.010805 0.326626 -0.035529 -0.035424 3 C -0.011417 0.269200 -0.006254 -0.032351 0.004259 -0.009293 4 O 0.000088 -0.086522 0.011816 -0.002203 -0.000102 -0.000099 5 H 0.006185 0.003157 -0.000294 -0.046342 -0.004264 0.005510 6 H -0.029715 0.000073 0.000028 -0.002475 0.005674 -0.000299 7 H 0.445327 0.009607 -0.000307 -0.002387 -0.000287 0.004601 8 O 0.009607 8.255671 0.215530 -0.000388 -0.000040 0.004076 9 H -0.000307 0.215530 0.360508 -0.000327 0.000017 -0.000179 10 C -0.002387 -0.000388 -0.000327 5.146546 0.372385 0.364734 11 H -0.000287 -0.000040 0.000017 0.372385 0.565290 -0.032095 12 H 0.004601 0.004076 -0.000179 0.364734 -0.032095 0.578875 13 C 0.000063 -0.000114 -0.000051 0.296819 -0.034253 -0.033444 14 H 0.000012 0.000009 0.000000 -0.036212 -0.003636 0.004770 15 H 0.000002 -0.000252 0.000054 -0.033235 0.004709 -0.003588 16 C -0.000005 -0.000005 -0.000002 -0.024034 -0.004239 -0.003453 17 O 0.000000 0.000000 0.000000 0.007111 0.004512 0.002945 18 O 0.000000 0.000000 0.000000 0.002564 0.000098 0.000065 19 H 0.000000 0.000000 0.000000 -0.000320 -0.000010 -0.000007 13 14 15 16 17 18 1 N 0.004804 0.000037 0.000002 -0.000089 -0.000001 0.000000 2 C -0.031939 -0.001545 -0.004120 0.003577 0.000464 -0.000010 3 C -0.000280 -0.000857 0.006010 0.000108 -0.000010 -0.000002 4 O 0.001247 0.000198 0.004590 0.000135 0.000000 0.000000 5 H -0.001525 0.004632 -0.000131 -0.000052 0.000001 0.000000 6 H 0.000037 0.000004 0.000009 -0.000012 -0.000001 0.000000 7 H 0.000063 0.000012 0.000002 -0.000005 0.000000 0.000000 8 O -0.000114 0.000009 -0.000252 -0.000005 0.000000 0.000000 9 H -0.000051 0.000000 0.000054 -0.000002 0.000000 0.000000 10 C 0.296819 -0.036212 -0.033235 -0.024034 0.007111 0.002564 11 H -0.034253 -0.003636 0.004709 -0.004239 0.004512 0.000098 12 H -0.033444 0.004770 -0.003588 -0.003453 0.002945 0.000065 13 C 5.325702 0.361452 0.354909 0.300599 -0.091664 -0.097661 14 H 0.361452 0.526325 -0.026376 -0.023093 0.000851 0.001990 15 H 0.354909 -0.026376 0.522194 -0.021230 0.001120 0.002419 16 C 0.300599 -0.023093 -0.021230 4.333288 0.580462 0.286343 17 O -0.091664 0.000851 0.001120 0.580462 8.033318 -0.083669 18 O -0.097661 0.001990 0.002419 0.286343 -0.083669 8.238693 19 H 0.011136 -0.000343 -0.000318 -0.006091 0.011239 0.214444 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000320 11 H -0.000010 12 H -0.000007 13 C 0.011136 14 H -0.000343 15 H -0.000318 16 C -0.006091 17 O 0.011239 18 O 0.214444 19 H 0.362400 Mulliken atomic charges: 1 1 N -0.708858 2 C -0.059125 3 C 0.600306 4 O -0.464061 5 H 0.175342 6 H 0.304770 7 H 0.308375 8 O -0.573638 9 H 0.409081 10 C -0.276400 11 H 0.159462 12 H 0.151859 13 C -0.365836 14 H 0.191782 15 H 0.193234 16 C 0.577792 17 O -0.466676 18 O -0.565274 19 H 0.407867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.095713 2 C 0.116216 3 C 0.600306 4 O -0.464061 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.164557 9 H 0.000000 10 C 0.034921 11 H 0.000000 12 H 0.000000 13 C 0.019179 14 H 0.000000 15 H 0.000000 16 C 0.577792 17 O -0.466676 18 O -0.157407 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.472405 2 C 0.293353 3 C 1.002838 4 O -0.683536 5 H -0.025465 6 H 0.144055 7 H 0.154983 8 O -0.661232 9 H 0.280551 10 C 0.059428 11 H -0.024806 12 H -0.022625 13 C -0.033561 14 H 0.011767 15 H 0.022366 16 C 1.097775 17 O -0.709927 18 O -0.707171 19 H 0.273612 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.173367 2 C 0.267888 3 C 1.002838 4 O -0.683536 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.380681 9 H 0.000000 10 C 0.011997 11 H 0.000000 12 H 0.000000 13 C 0.000572 14 H 0.000000 15 H 0.000000 16 C 1.097775 17 O -0.709927 18 O -0.433559 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.7293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7384 Y= 0.4073 Z= 0.5330 Tot= 0.9976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3058 YY= -60.2337 ZZ= -55.9673 XY= -3.4733 XZ= -6.4757 YZ= -6.3410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5298 YY= -2.3981 ZZ= 1.8683 XY= -3.4733 XZ= -6.4757 YZ= -6.3410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.4161 YYY= 13.5461 ZZZ= 4.6704 XYY= -11.1557 XXY= -29.9521 XXZ= 17.6546 XZZ= -4.6967 YZZ= -4.9272 YYZ= 8.0228 XYZ= 0.1052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1434.0342 YYYY= -422.6485 ZZZZ= -168.3146 XXXY= 5.4981 XXXZ= -49.5406 YYYX= -21.4520 YYYZ= -21.5595 ZZZX= -16.8161 ZZZY= -8.6715 XXYY= -374.2594 XXZZ= -300.8584 YYZZ= -93.5027 XXYZ= -37.7793 YYXZ= -28.5037 ZZXY= 10.0781 N-N= 5.418348345861D+02 E-N=-2.375011254671D+03 KE= 5.467560278613D+02 Exact polarizability: 75.791 -1.922 71.375 -2.813 3.521 57.901 Approx polarizability: 89.803 -1.714 112.649 -4.801 14.800 91.405 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000199257 0.000055548 0.000448615 2 6 -0.000153234 -0.000082854 -0.000346070 3 6 0.000887274 -0.000510432 -0.002293134 4 8 -0.000192038 0.000562920 0.001143437 5 1 -0.000044202 0.000078763 0.000170281 6 1 -0.000216803 -0.000078120 -0.000363763 7 1 0.000136908 0.000031986 -0.000030313 8 8 -0.000647693 0.000055650 0.001911986 9 1 0.000002674 -0.000031796 -0.000633636 10 6 0.000051107 0.000025397 -0.000183935 11 1 -0.000027055 -0.000102969 -0.000054587 12 1 -0.000044835 0.000033560 0.000207646 13 6 0.000185648 0.000113538 -0.000143424 14 1 -0.000002626 0.000018464 0.000120438 15 1 0.000000112 -0.000076113 -0.000095000 16 6 -0.000262437 -0.000836529 -0.000955361 17 8 0.000315912 0.000453366 0.000915360 18 8 -0.000268869 0.000195577 0.000751330 19 1 0.000080900 0.000094045 -0.000569868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293134 RMS 0.000548054 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. 168 basis functions, 316 primitive gaussians, 168 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8348345861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 The nuclear repulsion energy is now 541.8348345861 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) = -551.615418585 A.U. after 9 cycles Convg = 0.7790D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 168 NOA= 39 NOB= 39 NVA= 129 NVB= 129 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 68.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20318 -19.19921 -19.14588 -19.14355 -14.32518 Alpha occ. eigenvalues -- -10.32542 -10.32540 -10.23786 -10.20911 -10.20127 Alpha occ. eigenvalues -- -1.11139 -1.10812 -1.02088 -1.01791 -0.90088 Alpha occ. eigenvalues -- -0.80213 -0.72736 -0.66779 -0.60895 -0.58804 Alpha occ. eigenvalues -- -0.51698 -0.50424 -0.49108 -0.48318 -0.48024 Alpha occ. eigenvalues -- -0.46387 -0.45272 -0.43043 -0.41447 -0.40429 Alpha occ. eigenvalues -- -0.39158 -0.38759 -0.36959 -0.35775 -0.32407 Alpha occ. eigenvalues -- -0.32198 -0.28261 -0.27959 -0.24563 Alpha virt. eigenvalues -- 0.00201 0.00683 0.05947 0.07362 0.09031 Alpha virt. eigenvalues -- 0.10705 0.12426 0.14560 0.16077 0.17110 Alpha virt. eigenvalues -- 0.19014 0.20094 0.21371 0.21894 0.25274 Alpha virt. eigenvalues -- 0.26179 0.31237 0.33190 0.35904 0.37657 Alpha virt. eigenvalues -- 0.50557 0.52696 0.53906 0.54842 0.56374 Alpha virt. eigenvalues -- 0.57331 0.61657 0.64271 0.64596 0.65640 Alpha virt. eigenvalues -- 0.67134 0.67791 0.71329 0.72687 0.75751 Alpha virt. eigenvalues -- 0.76555 0.78046 0.80033 0.80280 0.81740 Alpha virt. eigenvalues -- 0.85565 0.85670 0.87370 0.89882 0.90259 Alpha virt. eigenvalues -- 0.91182 0.91736 0.93187 0.93736 0.93999 Alpha virt. eigenvalues -- 0.95556 0.97468 0.99783 1.00963 1.01799 Alpha virt. eigenvalues -- 1.06380 1.08954 1.10231 1.12791 1.18569 Alpha virt. eigenvalues -- 1.20784 1.27217 1.33366 1.37477 1.39636 Alpha virt. eigenvalues -- 1.40513 1.47520 1.48058 1.52743 1.55290 Alpha virt. eigenvalues -- 1.57287 1.59686 1.68213 1.68925 1.71601 Alpha virt. eigenvalues -- 1.73862 1.75053 1.76456 1.77184 1.80087 Alpha virt. eigenvalues -- 1.80508 1.82320 1.83434 1.86937 1.88579 Alpha virt. eigenvalues -- 1.90771 1.92091 1.95079 1.97531 1.99007 Alpha virt. eigenvalues -- 2.01041 2.06533 2.06849 2.09405 2.11863 Alpha virt. eigenvalues -- 2.18120 2.25671 2.28003 2.31843 2.37197 Alpha virt. eigenvalues -- 2.38451 2.39682 2.44624 2.46671 2.49320 Alpha virt. eigenvalues -- 2.52460 2.58184 2.64232 2.64833 2.67148 Alpha virt. eigenvalues -- 2.71246 2.73380 2.81442 2.84101 2.88448 Alpha virt. eigenvalues -- 2.97689 2.98094 3.08668 3.10758 3.77241 Alpha virt. eigenvalues -- 3.82466 3.85148 4.07157 4.13097 4.18462 Alpha virt. eigenvalues -- 4.27503 4.40511 4.53964 4.63709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.919242 0.307915 -0.032708 0.001650 -0.041237 0.307313 2 C 0.307915 5.058365 0.320607 -0.069445 0.375495 -0.037634 3 C -0.032708 0.320607 4.361866 0.559986 -0.043075 0.005557 4 O 0.001650 -0.069445 0.559986 8.047933 0.002548 -0.000098 5 H -0.041237 0.375495 -0.043075 0.002548 0.586640 -0.004092 6 H 0.307313 -0.037634 0.005557 -0.000098 -0.004092 0.456012 7 H 0.309081 -0.035560 -0.010935 0.000094 0.006178 -0.029367 8 O -0.001090 -0.096012 0.276754 -0.086523 0.003272 0.000082 9 H -0.000403 0.010594 -0.006353 0.010944 -0.000298 0.000027 10 C -0.060112 0.327272 -0.032641 -0.002280 -0.047605 -0.002739 11 H -0.002079 -0.036387 0.004299 -0.000104 -0.004310 0.005802 12 H 0.000340 -0.034577 -0.008925 -0.000102 0.005518 -0.000297 13 C 0.004829 -0.031696 -0.000298 0.001294 -0.001721 0.000033 14 H 0.000035 -0.001725 -0.000890 0.000218 0.004947 0.000004 15 H 0.000002 -0.004216 0.005971 0.004632 -0.000123 0.000009 16 C -0.000088 0.003648 0.000100 0.000137 -0.000054 -0.000013 17 O -0.000001 0.000468 -0.000010 0.000000 0.000001 -0.000001 18 O 0.000000 -0.000010 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N 0.309081 -0.001090 -0.000403 -0.060112 -0.002079 0.000340 2 C -0.035560 -0.096012 0.010594 0.327272 -0.036387 -0.034577 3 C -0.010935 0.276754 -0.006353 -0.032641 0.004299 -0.008925 4 O 0.000094 -0.086523 0.010944 -0.002280 -0.000104 -0.000102 5 H 0.006178 0.003272 -0.000298 -0.047605 -0.004310 0.005518 6 H -0.029367 0.000082 0.000027 -0.002739 0.005802 -0.000297 7 H 0.430370 0.009545 -0.000301 -0.002054 -0.000287 0.004312 8 O 0.009545 8.239440 0.218398 -0.000436 -0.000036 0.004008 9 H -0.000301 0.218398 0.351497 -0.000307 0.000017 -0.000171 10 C -0.002054 -0.000436 -0.000307 5.143194 0.371222 0.368811 11 H -0.000287 -0.000036 0.000017 0.371222 0.573978 -0.030989 12 H 0.004312 0.004008 -0.000171 0.368811 -0.030989 0.555593 13 C 0.000054 -0.000123 -0.000049 0.297839 -0.035680 -0.032423 14 H 0.000012 0.000010 0.000000 -0.037580 -0.003751 0.004774 15 H 0.000002 -0.000249 0.000051 -0.031717 0.004710 -0.003496 16 C -0.000004 -0.000006 -0.000002 -0.024276 -0.003987 -0.003397 17 O 0.000000 0.000000 0.000000 0.007219 0.004517 0.002817 18 O 0.000000 0.000000 0.000000 0.002552 0.000103 0.000065 19 H 0.000000 0.000000 0.000000 -0.000315 -0.000010 -0.000007 13 14 15 16 17 18 1 N 0.004829 0.000035 0.000002 -0.000088 -0.000001 0.000000 2 C -0.031696 -0.001725 -0.004216 0.003648 0.000468 -0.000010 3 C -0.000298 -0.000890 0.005971 0.000100 -0.000010 -0.000002 4 O 0.001294 0.000218 0.004632 0.000137 0.000000 0.000000 5 H -0.001721 0.004947 -0.000123 -0.000054 0.000001 0.000000 6 H 0.000033 0.000004 0.000009 -0.000013 -0.000001 0.000000 7 H 0.000054 0.000012 0.000002 -0.000004 0.000000 0.000000 8 O -0.000123 0.000010 -0.000249 -0.000006 0.000000 0.000000 9 H -0.000049 0.000000 0.000051 -0.000002 0.000000 0.000000 10 C 0.297839 -0.037580 -0.031717 -0.024276 0.007219 0.002552 11 H -0.035680 -0.003751 0.004710 -0.003987 0.004517 0.000103 12 H -0.032423 0.004774 -0.003496 -0.003397 0.002817 0.000065 13 C 5.328177 0.358212 0.355646 0.299015 -0.091310 -0.098300 14 H 0.358212 0.549774 -0.027407 -0.023857 0.000907 0.002111 15 H 0.355646 -0.027407 0.514496 -0.020849 0.001019 0.002553 16 C 0.299015 -0.023857 -0.020849 4.334403 0.582241 0.284104 17 O -0.091310 0.000907 0.001019 0.582241 8.023522 -0.083667 18 O -0.098300 0.002111 0.002553 0.284104 -0.083667 8.245440 19 H 0.011082 -0.000356 -0.000308 -0.006082 0.011263 0.215206 19 1 N 0.000000 2 C 0.000001 3 C 0.000000 4 O 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.000000 9 H 0.000000 10 C -0.000315 11 H -0.000010 12 H -0.000007 13 C 0.011082 14 H -0.000356 15 H -0.000308 16 C -0.006082 17 O 0.011263 18 O 0.215206 19 H 0.359215 Mulliken atomic charges: 1 1 N -0.712689 2 C -0.057103 3 C 0.600699 4 O -0.470884 5 H 0.157916 6 H 0.299403 7 H 0.318863 8 O -0.567034 9 H 0.416355 10 C -0.276048 11 H 0.152974 12 H 0.168148 13 C -0.364582 14 H 0.174564 15 H 0.199275 16 C 0.578967 17 O -0.458983 18 O -0.570154 19 H 0.410311 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.094423 2 C 0.100814 3 C 0.600699 4 O -0.470884 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.150679 9 H 0.000000 10 C 0.045074 11 H 0.000000 12 H 0.000000 13 C 0.009257 14 H 0.000000 15 H 0.000000 16 C 0.578967 17 O -0.458983 18 O -0.159843 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.477565 2 C 0.297427 3 C 1.006435 4 O -0.693257 5 H -0.038814 6 H 0.138319 7 H 0.165758 8 O -0.659130 9 H 0.290942 10 C 0.055670 11 H -0.028876 12 H -0.010835 13 C -0.028469 14 H -0.001745 15 H 0.025401 16 C 1.094624 17 O -0.700075 18 O -0.712538 19 H 0.276729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.173488 2 C 0.258613 3 C 1.006435 4 O -0.693257 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.368188 9 H 0.000000 10 C 0.015958 11 H 0.000000 12 H 0.000000 13 C -0.004813 14 H 0.000000 15 H 0.000000 16 C 1.094624 17 O -0.700075 18 O -0.435809 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.6079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7116 Y= 0.4413 Z= 1.0894 Tot= 1.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9763 YY= -60.2993 ZZ= -56.0679 XY= -3.3336 XZ= -6.6935 YZ= -6.2732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8049 YY= -2.5181 ZZ= 1.7133 XY= -3.3336 XZ= -6.6935 YZ= -6.2732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.1050 YYY= 13.4940 ZZZ= 6.3030 XYY= -11.0753 XXY= -29.7462 XXZ= 20.0884 XZZ= -4.8708 YZZ= -4.9350 YYZ= 8.9291 XYZ= 0.1530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1428.8510 YYYY= -423.5833 ZZZZ= -169.0787 XXXY= 7.0523 XXXZ= -50.2958 YYYX= -21.1308 YYYZ= -21.1175 ZZZX= -17.8790 ZZZY= -8.6014 XXYY= -373.8687 XXZZ= -299.9937 YYZZ= -93.5639 XXYZ= -37.9090 YYXZ= -29.4187 ZZXY= 10.7812 N-N= 5.418348345861D+02 E-N=-2.375004670605D+03 KE= 5.467520424958D+02 Exact polarizability: 75.676 -1.946 71.360 -2.762 3.565 57.937 Approx polarizability: 89.702 -1.706 112.652 -4.797 14.916 91.500 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000199530 -0.000052441 -0.000465825 2 6 0.000157885 0.000099391 0.000371239 3 6 -0.000892433 0.000504122 0.002288887 4 8 0.000181832 -0.000556680 -0.001155160 5 1 0.000046402 -0.000077181 -0.000196676 6 1 0.000227621 0.000088832 0.000358317 7 1 -0.000128745 -0.000019703 0.000050060 8 8 0.000647122 -0.000027449 -0.001895917 9 1 -0.000010054 0.000033052 0.000643118 10 6 -0.000056953 -0.000024002 0.000166648 11 1 0.000036228 0.000101531 0.000050968 12 1 0.000046593 -0.000035251 -0.000184280 13 6 -0.000189854 -0.000121358 0.000156497 14 1 -0.000001605 -0.000022361 -0.000146356 15 1 -0.000005301 0.000071925 0.000098915 16 6 0.000263652 0.000816519 0.000946859 17 8 -0.000306809 -0.000460369 -0.000907850 18 8 0.000262403 -0.000204916 -0.000750766 19 1 -0.000078455 -0.000113662 0.000571320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288887 RMS 0.000547092 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 8.4057026933D-04 Isotropic polarizability= 68.34 Bohr**3. 1 2 3 1 0.757412D+02 2 -0.193471D+01 0.713683D+02 3 -0.278635D+01 0.354313D+01 0.579165D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.1101587230D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 52 D= 2.9850512651D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2583036801D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.135895D+03 K= 2 block: 1 2 1 -0.532203D+02 2 -0.126242D+02 0.417465D+02 K= 3 block: 1 2 3 1 0.306522D+02 2 0.651306D+01 0.393242D+01 3 -0.132505D+02 -0.116232D+02 -0.951509D+01 Full mass-weighted force constant matrix: Low frequencies --- -10.5306 -5.8641 -0.0006 0.0007 0.0011 9.6188 Low frequencies --- 18.5809 42.7060 64.0426 Diagonal vibrational polarizability: 62.3877910 67.5524159 179.8853075 Diagonal vibrational hyperpolarizability: -468.3736468 -1065.0015353 -1928.5117823 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 -- 18.4927 42.6385 64.0319 Red. masses -- 10.1856 7.9766 4.5967 Frc consts -- 0.0021 0.0085 0.0111 IR Inten -- 2.4853 1.5965 1.1244 Raman Activ -- 0.7336 1.5289 0.7441 Depolar (P) -- 0.7496 0.7448 0.7499 Depolar (U) -- 0.8569 0.8537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.03 -0.16 -0.07 -0.05 -0.03 -0.08 0.01 0.09 2 6 -0.01 -0.04 -0.07 -0.02 0.00 -0.08 -0.05 0.05 -0.01 3 6 0.02 0.02 0.07 0.04 0.00 -0.03 0.08 0.01 0.03 4 8 0.06 -0.04 0.20 -0.27 0.03 -0.17 0.27 0.00 0.09 5 1 -0.04 -0.15 -0.06 -0.08 -0.01 -0.08 -0.13 0.07 -0.02 6 1 -0.04 -0.07 -0.26 -0.18 -0.05 -0.14 -0.14 0.04 0.08 7 1 0.02 0.08 -0.17 0.05 0.01 -0.03 -0.01 -0.02 0.10 8 8 0.01 0.14 0.04 0.49 -0.04 0.20 -0.01 -0.02 -0.01 9 1 0.04 0.17 0.15 0.46 -0.02 0.22 0.12 -0.06 0.02 10 6 0.00 0.02 -0.13 -0.01 0.07 -0.15 -0.01 0.09 -0.12 11 1 -0.04 0.02 -0.19 -0.03 0.04 -0.24 -0.08 0.12 -0.11 12 1 0.04 0.07 -0.14 0.01 0.16 -0.16 0.07 0.04 -0.11 13 6 0.02 0.03 -0.13 -0.01 0.04 -0.07 -0.01 0.13 -0.24 14 1 0.11 0.09 -0.13 0.07 0.03 -0.06 0.11 0.36 -0.27 15 1 -0.04 0.01 -0.20 -0.07 0.05 -0.08 -0.09 0.05 -0.48 16 6 -0.03 -0.04 0.04 -0.05 0.00 0.06 -0.05 -0.03 -0.02 17 8 -0.14 -0.25 0.49 -0.07 -0.01 0.09 -0.02 -0.05 0.01 18 8 0.08 0.17 -0.36 -0.06 -0.03 0.14 -0.13 -0.14 0.15 19 1 0.03 0.09 -0.18 -0.08 -0.06 0.22 -0.15 -0.23 0.27 4 5 6 A A A Frequencies -- 106.0206 131.2574 195.1770 Red. masses -- 2.7745 3.7662 3.6699 Frc consts -- 0.0184 0.0382 0.0824 IR Inten -- 0.9996 3.0176 1.8953 Raman Activ -- 0.1885 0.0994 0.4035 Depolar (P) -- 0.7390 0.7175 0.2160 Depolar (U) -- 0.8499 0.8355 0.3552 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.01 -0.01 0.11 0.09 0.20 0.08 0.08 -0.10 2 6 -0.02 0.05 -0.02 -0.03 0.01 -0.03 0.03 0.03 -0.01 3 6 0.07 0.02 -0.02 -0.02 0.01 -0.01 0.05 0.03 -0.03 4 8 0.17 0.03 -0.02 0.02 0.01 0.00 0.14 0.03 0.01 5 1 -0.02 0.06 -0.02 -0.21 0.06 -0.05 0.15 0.04 0.00 6 1 -0.11 0.03 -0.02 0.15 0.08 0.23 0.21 0.07 0.00 7 1 -0.05 0.01 -0.01 0.27 0.01 0.23 -0.05 0.05 -0.11 8 8 0.07 -0.03 -0.02 -0.03 0.01 -0.01 0.14 0.03 0.02 9 1 0.14 -0.06 -0.01 0.00 0.00 -0.01 0.24 0.02 0.09 10 6 -0.02 0.10 -0.05 0.05 -0.08 -0.22 -0.05 -0.14 0.20 11 1 0.05 -0.01 -0.25 0.09 -0.17 -0.40 0.05 -0.05 0.51 12 1 -0.04 0.34 -0.08 0.14 0.13 -0.24 -0.15 -0.44 0.24 13 6 -0.10 -0.06 0.22 0.00 -0.18 -0.04 -0.08 -0.09 -0.02 14 1 -0.19 -0.41 0.26 0.04 -0.38 0.00 -0.12 0.11 -0.05 15 1 -0.13 0.08 0.54 -0.01 -0.10 0.15 -0.03 -0.16 -0.17 16 6 -0.05 -0.03 0.03 -0.04 -0.03 -0.01 -0.11 -0.04 -0.03 17 8 0.02 -0.03 0.00 -0.20 0.03 -0.01 -0.20 0.01 -0.06 18 8 -0.08 -0.03 -0.08 0.11 0.08 0.07 -0.03 0.03 0.00 19 1 -0.04 -0.04 -0.17 0.05 0.20 0.13 -0.05 0.11 -0.02 7 8 9 A A A Frequencies -- 247.0718 304.3941 318.4829 Red. masses -- 1.2575 2.6236 4.6096 Frc consts -- 0.0452 0.1432 0.2755 IR Inten -- 35.2793 20.1435 5.8732 Raman Activ -- 1.5371 1.0981 2.8867 Depolar (P) -- 0.7463 0.7407 0.6101 Depolar (U) -- 0.8547 0.8511 0.7579 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.04 0.03 -0.12 -0.11 0.15 0.24 0.09 0.10 2 6 0.00 0.00 -0.05 -0.01 0.02 -0.04 -0.02 -0.09 -0.10 3 6 0.01 0.00 -0.04 0.03 0.01 -0.09 -0.02 -0.10 -0.07 4 8 -0.01 -0.02 0.03 0.00 -0.04 0.01 -0.03 -0.17 0.06 5 1 0.03 0.03 -0.05 -0.02 0.17 -0.07 -0.07 0.00 -0.12 6 1 0.20 0.13 0.62 -0.57 -0.15 -0.36 0.40 -0.01 0.02 7 1 -0.49 -0.52 0.05 0.40 0.17 0.17 0.57 0.12 0.13 8 8 0.03 0.08 -0.04 0.06 0.18 -0.11 0.06 0.03 -0.07 9 1 0.02 0.11 0.03 0.03 0.24 0.04 0.11 0.06 0.08 10 6 -0.01 -0.01 0.00 -0.02 -0.04 0.05 -0.09 -0.05 -0.04 11 1 0.00 0.00 0.01 0.02 0.00 0.20 -0.14 0.00 0.01 12 1 -0.04 -0.02 -0.01 -0.10 -0.18 0.06 -0.22 -0.06 -0.04 13 6 0.00 0.00 0.01 0.00 -0.03 0.02 -0.02 0.09 0.05 14 1 0.00 -0.01 0.01 0.00 0.00 0.02 0.05 0.08 0.05 15 1 0.01 0.00 0.02 0.02 -0.05 0.00 0.05 0.06 0.04 16 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.05 0.12 0.05 17 8 0.01 0.00 0.00 0.01 -0.01 -0.01 0.09 0.07 0.05 18 8 0.00 0.00 0.00 0.04 0.00 0.01 -0.23 0.00 -0.06 19 1 0.00 -0.01 -0.01 0.04 0.04 -0.01 -0.13 -0.18 -0.14 10 11 12 A A A Frequencies -- 331.4052 463.8917 520.6059 Red. masses -- 4.7803 5.7276 1.6529 Frc consts -- 0.3093 0.7262 0.2639 IR Inten -- 0.8372 6.2559 16.3593 Raman Activ -- 1.8987 1.4339 4.2153 Depolar (P) -- 0.2298 0.2466 0.7456 Depolar (U) -- 0.3738 0.3956 0.8543 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 -0.18 0.04 0.01 0.18 -0.01 -0.01 0.01 0.00 2 6 0.27 -0.03 0.12 -0.03 0.09 0.00 0.00 0.01 0.01 3 6 0.15 -0.04 0.04 -0.01 -0.12 -0.09 0.00 -0.01 -0.01 4 8 -0.08 -0.03 -0.02 -0.09 -0.24 0.12 0.00 -0.01 0.01 5 1 0.33 -0.06 0.13 0.06 0.21 -0.02 0.02 0.03 0.01 6 1 -0.04 -0.15 -0.03 0.17 0.12 0.03 -0.01 0.01 -0.01 7 1 0.09 -0.13 0.02 0.03 0.19 0.00 -0.03 0.03 -0.01 8 8 -0.03 0.05 -0.06 0.05 -0.06 -0.10 0.00 0.00 0.00 9 1 -0.39 0.12 -0.20 0.12 -0.05 -0.02 0.01 0.00 0.00 10 6 0.18 0.17 0.05 -0.05 0.25 0.08 0.00 -0.02 0.02 11 1 0.16 0.11 -0.12 -0.09 0.23 0.02 -0.01 0.03 0.12 12 1 0.31 0.30 0.03 -0.09 0.29 0.07 0.02 -0.13 0.04 13 6 -0.05 0.06 -0.01 -0.11 0.13 0.04 0.01 0.00 -0.04 14 1 -0.14 0.03 -0.01 -0.27 0.17 0.02 -0.30 -0.39 0.01 15 1 -0.15 0.11 0.04 -0.29 0.17 0.00 0.20 0.13 0.41 16 6 -0.10 0.00 -0.04 0.01 -0.14 -0.06 0.05 0.10 -0.19 17 8 -0.20 0.02 -0.03 -0.05 -0.12 -0.07 -0.01 -0.02 0.06 18 8 -0.12 -0.01 -0.03 0.24 -0.01 0.05 -0.01 -0.01 0.02 19 1 -0.12 -0.06 -0.01 0.09 0.29 0.17 -0.14 -0.29 0.58 13 14 15 A A A Frequencies -- 555.1958 600.2493 617.8917 Red. masses -- 3.6845 2.5545 1.8681 Frc consts -- 0.6692 0.5423 0.4202 IR Inten -- 34.1789 43.7595 100.9028 Raman Activ -- 2.7160 2.1684 4.9782 Depolar (P) -- 0.3528 0.4011 0.6292 Depolar (U) -- 0.5216 0.5726 0.7724 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.13 -0.03 -0.06 0.11 -0.03 0.00 0.00 -0.01 2 6 0.04 0.17 0.02 -0.08 -0.02 0.19 -0.03 -0.04 0.07 3 6 0.02 0.01 -0.06 0.04 -0.13 0.03 -0.09 -0.04 -0.03 4 8 -0.09 -0.10 0.15 0.04 -0.09 -0.11 0.03 -0.02 -0.06 5 1 0.07 0.29 0.00 -0.05 0.00 0.18 0.03 -0.01 0.07 6 1 -0.27 0.18 -0.05 0.18 -0.01 -0.04 0.05 -0.04 -0.02 7 1 -0.29 0.14 -0.05 -0.25 0.25 -0.08 -0.06 0.05 -0.02 8 8 0.03 -0.10 -0.07 0.06 0.10 -0.01 -0.04 0.06 -0.01 9 1 0.12 -0.20 -0.23 -0.59 0.37 0.06 0.68 0.00 0.53 10 6 0.16 -0.05 -0.01 0.00 -0.04 0.01 0.03 0.02 0.03 11 1 0.31 -0.08 0.05 -0.03 -0.13 -0.24 -0.07 -0.02 -0.16 12 1 0.26 -0.11 0.00 0.25 0.16 -0.01 0.12 0.19 0.02 13 6 0.11 -0.11 -0.03 -0.01 -0.06 -0.03 0.08 0.04 0.04 14 1 0.24 -0.10 -0.02 0.02 0.01 -0.04 0.06 0.07 0.03 15 1 0.15 -0.12 -0.03 0.05 -0.09 -0.08 0.09 0.02 0.00 16 6 0.02 0.04 0.06 -0.01 0.02 0.01 0.07 0.00 0.00 17 8 -0.03 0.09 0.03 0.04 0.00 0.01 -0.10 0.05 0.00 18 8 -0.10 -0.03 -0.04 -0.02 0.03 0.01 0.01 -0.09 -0.04 19 1 0.03 -0.20 -0.22 -0.02 0.04 0.00 0.08 -0.26 -0.07 16 17 18 A A A Frequencies -- 638.2360 678.6914 760.2250 Red. masses -- 2.1491 1.2984 2.1497 Frc consts -- 0.5158 0.3524 0.7320 IR Inten -- 4.3004 84.9117 59.7998 Raman Activ -- 3.0762 2.7428 1.4266 Depolar (P) -- 0.4900 0.7413 0.1151 Depolar (U) -- 0.6577 0.8514 0.2065 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.04 0.05 -0.01 2 6 0.05 0.02 0.07 0.00 0.00 0.00 0.02 0.03 -0.05 3 6 -0.03 0.01 -0.03 0.00 0.01 -0.01 0.16 -0.10 0.12 4 8 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.08 5 1 0.12 0.05 0.06 0.01 0.00 0.00 -0.15 -0.05 -0.04 6 1 -0.05 -0.02 -0.04 -0.01 0.00 0.00 0.03 0.05 0.05 7 1 -0.09 0.01 -0.03 0.01 -0.01 0.00 0.02 0.02 0.01 8 8 -0.04 0.01 -0.04 0.01 -0.01 0.00 -0.09 0.03 0.03 9 1 0.70 -0.11 0.34 -0.02 -0.01 -0.05 0.21 0.05 0.37 10 6 0.05 -0.02 0.01 0.00 -0.01 0.01 0.03 0.05 -0.07 11 1 0.09 -0.09 -0.13 0.03 -0.07 -0.10 0.12 0.24 0.46 12 1 0.21 0.09 0.00 -0.01 0.12 -0.01 -0.15 -0.47 -0.01 13 6 -0.09 -0.07 -0.06 -0.01 -0.03 0.05 0.01 0.01 -0.03 14 1 -0.09 -0.01 -0.07 0.12 0.22 0.02 0.14 -0.25 0.02 15 1 -0.09 -0.08 -0.08 -0.07 -0.11 -0.21 -0.14 0.13 0.16 16 6 -0.10 0.01 -0.02 -0.02 -0.04 0.08 -0.03 -0.04 0.08 17 8 0.13 -0.07 0.00 0.01 0.02 -0.04 0.01 0.01 -0.03 18 8 -0.05 0.13 0.05 0.02 0.04 -0.08 0.00 0.02 -0.03 19 1 -0.14 0.34 0.10 -0.19 -0.39 0.80 -0.04 -0.04 0.13 19 20 21 A A A Frequencies -- 786.4631 844.1156 882.7205 Red. masses -- 3.8831 2.1410 2.6259 Frc consts -- 1.4151 0.8988 1.2055 IR Inten -- 46.2640 16.5451 51.7321 Raman Activ -- 1.7277 2.7141 2.6870 Depolar (P) -- 0.3367 0.0336 0.2288 Depolar (U) -- 0.5038 0.0649 0.3724 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.00 0.04 -0.04 0.00 -0.14 0.03 -0.02 2 6 -0.05 -0.06 0.09 -0.04 -0.05 0.15 -0.05 -0.10 -0.02 3 6 0.32 0.06 0.13 -0.06 0.06 -0.04 0.00 0.03 0.01 4 8 -0.11 0.08 0.04 0.00 0.04 0.05 0.00 0.04 0.02 5 1 -0.14 -0.16 0.10 -0.05 -0.05 0.15 -0.06 -0.15 0.00 6 1 0.26 -0.10 0.01 0.13 -0.13 -0.09 0.49 -0.11 0.22 7 1 -0.02 0.14 -0.02 -0.22 0.12 -0.06 0.49 0.04 0.08 8 8 -0.01 -0.02 -0.18 0.07 -0.01 -0.09 0.02 -0.01 -0.04 9 1 0.49 -0.20 -0.19 0.05 -0.05 -0.20 0.04 -0.04 -0.11 10 6 -0.16 -0.07 0.00 -0.02 0.01 -0.05 0.10 0.00 0.04 11 1 -0.16 -0.17 -0.23 -0.30 0.20 0.18 0.03 0.02 0.02 12 1 -0.15 0.20 -0.03 0.16 -0.33 0.00 0.11 0.01 0.04 13 6 -0.04 -0.03 0.02 0.01 0.06 -0.09 0.18 0.08 0.08 14 1 -0.10 0.17 -0.01 0.13 -0.43 0.00 0.25 0.03 0.09 15 1 0.13 -0.15 -0.14 -0.21 0.28 0.30 0.24 0.06 0.09 16 6 0.05 0.04 -0.04 -0.03 -0.06 0.13 -0.06 -0.06 -0.05 17 8 -0.01 0.02 0.03 0.01 0.02 -0.03 -0.03 -0.11 -0.06 18 8 0.03 -0.05 0.00 0.02 0.00 -0.03 -0.07 0.08 0.02 19 1 0.08 -0.09 -0.09 0.00 -0.04 0.05 -0.17 0.29 0.10 22 23 24 A A A Frequencies -- 899.4815 1017.6548 1063.4870 Red. masses -- 1.8000 2.0540 3.2374 Frc consts -- 0.8580 1.2533 2.1573 IR Inten -- 151.3240 25.4458 7.3980 Raman Activ -- 8.1102 4.2979 0.9708 Depolar (P) -- 0.1596 0.7463 0.6043 Depolar (U) -- 0.2753 0.8547 0.7534 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.00 -0.03 -0.05 0.03 -0.02 0.06 -0.09 -0.01 2 6 0.02 -0.03 -0.01 0.14 0.05 0.00 -0.06 0.09 0.04 3 6 -0.03 0.01 -0.01 0.04 0.00 -0.03 0.00 0.00 -0.02 4 8 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 5 1 0.13 -0.05 0.00 0.51 0.23 -0.01 0.01 0.20 0.03 6 1 0.48 -0.11 0.25 -0.07 0.11 0.11 0.26 -0.19 -0.02 7 1 0.61 -0.05 0.09 0.24 -0.08 0.05 0.06 0.01 -0.03 8 8 0.00 0.00 0.01 -0.04 0.01 0.07 0.00 0.00 0.01 9 1 0.00 -0.01 -0.02 0.01 -0.03 0.00 -0.01 0.00 0.01 10 6 0.03 0.05 0.04 -0.17 -0.08 0.03 -0.15 0.25 0.04 11 1 0.11 0.03 0.03 -0.41 -0.12 -0.30 -0.10 0.28 0.16 12 1 0.16 -0.01 0.05 0.11 0.17 0.01 -0.31 0.16 0.05 13 6 -0.12 -0.08 -0.09 0.06 0.05 -0.08 0.14 -0.24 -0.05 14 1 -0.20 -0.08 -0.09 0.09 -0.27 -0.02 0.40 -0.21 -0.05 15 1 -0.24 -0.02 -0.03 0.22 0.11 0.19 0.28 -0.31 -0.13 16 6 0.04 0.03 0.05 -0.03 -0.04 0.07 0.03 0.00 -0.03 17 8 0.03 0.08 0.04 0.00 -0.01 -0.03 0.00 -0.02 0.00 18 8 0.03 -0.03 -0.01 0.01 0.00 -0.01 -0.05 0.05 0.02 19 1 0.11 -0.21 -0.07 -0.03 0.06 0.03 0.01 -0.08 -0.04 25 26 27 A A A Frequencies -- 1071.9607 1107.6627 1155.5247 Red. masses -- 3.1136 1.9754 2.1331 Frc consts -- 2.1080 1.4280 1.6781 IR Inten -- 5.8408 44.2708 292.9457 Raman Activ -- 3.5394 2.9653 1.5420 Depolar (P) -- 0.4322 0.7340 0.6629 Depolar (U) -- 0.6035 0.8466 0.7973 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.01 -0.01 0.03 -0.12 -0.02 0.04 -0.05 -0.05 2 6 0.22 0.04 0.16 -0.12 0.12 0.01 -0.06 0.13 0.02 3 6 -0.09 0.01 -0.05 0.08 0.01 -0.07 -0.04 -0.03 0.08 4 8 0.02 -0.01 0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.01 5 1 0.07 0.12 0.13 -0.10 0.61 -0.08 -0.01 -0.14 0.07 6 1 0.30 -0.11 0.10 0.50 -0.35 -0.06 -0.10 0.09 0.10 7 1 0.06 0.19 -0.01 -0.02 0.15 -0.07 0.32 -0.27 0.03 8 8 0.01 -0.01 0.00 -0.05 0.03 0.09 0.04 -0.05 -0.09 9 1 0.00 0.02 0.06 0.05 -0.10 -0.15 -0.15 0.19 0.35 10 6 -0.09 -0.03 -0.22 0.04 -0.07 -0.01 -0.03 0.00 0.01 11 1 0.11 0.08 0.22 0.17 -0.12 -0.04 0.29 -0.10 0.03 12 1 -0.37 -0.36 -0.19 0.16 -0.04 -0.01 0.20 -0.01 0.02 13 6 -0.04 0.01 0.15 -0.03 0.07 0.02 -0.01 0.03 -0.01 14 1 0.30 0.26 0.12 -0.03 0.05 0.03 0.23 -0.07 0.02 15 1 -0.10 -0.11 -0.20 0.04 0.07 0.05 0.37 -0.06 0.06 16 6 0.00 0.06 -0.10 -0.02 0.00 0.01 -0.13 0.06 0.01 17 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.02 0.03 0.02 18 8 0.02 -0.04 0.00 0.02 -0.02 -0.01 0.06 -0.11 -0.04 19 1 -0.03 0.09 0.04 -0.02 0.07 0.03 -0.15 0.36 0.14 28 29 30 A A A Frequencies -- 1178.3821 1185.5924 1253.7348 Red. masses -- 1.4902 1.9573 1.4448 Frc consts -- 1.2192 1.6210 1.3380 IR Inten -- 54.4925 57.8930 74.2921 Raman Activ -- 1.2538 3.1986 3.8942 Depolar (P) -- 0.3047 0.6632 0.7366 Depolar (U) -- 0.4671 0.7975 0.8483 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.03 0.01 -0.03 0.04 0.05 -0.02 0.00 0.04 2 6 -0.05 -0.06 -0.03 0.07 -0.12 -0.02 0.04 -0.05 -0.09 3 6 0.04 0.01 -0.03 -0.01 0.02 -0.05 -0.01 -0.02 0.06 4 8 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.07 0.03 5 1 0.22 -0.01 -0.02 -0.14 -0.07 -0.05 0.07 0.51 -0.19 6 1 -0.12 0.07 -0.03 0.12 -0.10 -0.10 0.21 -0.17 -0.09 7 1 -0.01 -0.06 0.01 -0.30 0.27 -0.03 -0.25 0.26 -0.04 8 8 -0.02 0.03 0.04 -0.02 0.03 0.05 0.02 -0.06 -0.06 9 1 0.09 -0.11 -0.21 0.12 -0.14 -0.27 -0.21 0.23 0.47 10 6 0.02 0.03 0.02 0.03 0.06 0.03 0.02 -0.01 0.04 11 1 -0.35 0.15 0.00 0.22 -0.01 0.03 -0.20 0.03 -0.08 12 1 0.42 -0.15 0.06 -0.35 0.14 0.00 -0.05 0.08 0.02 13 6 -0.03 -0.05 0.06 0.01 -0.02 -0.06 0.01 -0.02 -0.01 14 1 0.55 -0.03 0.08 -0.12 -0.05 -0.06 0.08 -0.05 0.00 15 1 -0.31 -0.03 -0.11 0.44 -0.09 0.08 -0.22 0.05 -0.02 16 6 -0.05 0.07 -0.08 -0.13 0.04 0.05 -0.01 0.01 -0.01 17 8 0.01 0.02 0.03 0.02 0.05 0.02 0.00 0.01 0.01 18 8 0.03 -0.06 -0.01 0.05 -0.10 -0.04 0.00 -0.02 -0.01 19 1 -0.08 0.18 0.08 -0.16 0.36 0.13 -0.05 0.09 0.04 31 32 33 A A A Frequencies -- 1297.9360 1323.5049 1353.6871 Red. masses -- 1.3530 1.1840 1.5240 Frc consts -- 1.3430 1.2220 1.6454 IR Inten -- 12.0733 1.2649 7.3309 Raman Activ -- 4.7389 8.8514 2.6248 Depolar (P) -- 0.6697 0.7396 0.7496 Depolar (U) -- 0.8022 0.8503 0.8569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.03 0.00 0.01 0.00 0.01 0.01 0.02 2 6 -0.01 0.06 0.05 -0.03 -0.04 0.00 -0.04 -0.03 -0.01 3 6 0.02 0.01 -0.02 0.00 -0.01 0.01 -0.04 -0.03 0.08 4 8 0.00 -0.02 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 5 1 -0.19 -0.01 0.05 0.29 0.21 -0.03 0.52 0.10 0.00 6 1 -0.06 0.07 0.07 -0.04 0.02 -0.01 -0.01 -0.03 -0.04 7 1 0.17 -0.12 0.01 0.00 -0.03 0.00 -0.08 0.03 0.00 8 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 -0.02 9 1 -0.01 0.01 0.02 -0.02 0.02 0.04 0.09 -0.09 -0.21 10 6 0.06 -0.03 -0.01 0.02 0.04 -0.08 -0.08 0.02 -0.03 11 1 -0.44 0.14 -0.04 -0.27 0.22 0.09 0.51 -0.15 0.08 12 1 -0.28 0.05 -0.03 0.31 -0.29 -0.03 0.12 -0.04 -0.01 13 6 0.08 -0.05 0.00 -0.01 -0.03 0.05 0.03 0.01 0.00 14 1 -0.41 0.09 -0.04 -0.45 0.24 -0.01 -0.13 -0.05 -0.01 15 1 -0.31 0.04 -0.06 0.48 -0.21 -0.03 -0.20 0.05 -0.07 16 6 0.03 -0.02 0.01 -0.01 -0.01 0.03 0.12 -0.06 0.00 17 8 0.00 0.05 0.02 0.00 0.00 -0.01 -0.01 0.04 0.02 18 8 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.05 -0.01 -0.02 19 1 -0.25 0.46 0.16 0.02 -0.03 -0.01 -0.23 0.41 0.14 34 35 36 A A A Frequencies -- 1372.1718 1377.7918 1433.9136 Red. masses -- 1.8997 1.3638 1.8995 Frc consts -- 2.1074 1.5254 2.3011 IR Inten -- 39.7656 15.5610 79.0700 Raman Activ -- 3.5110 7.0821 1.7699 Depolar (P) -- 0.7477 0.7436 0.7430 Depolar (U) -- 0.8557 0.8530 0.8526 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 -0.04 0.01 0.01 -0.01 -0.01 -0.02 0.05 2 6 0.05 0.01 -0.01 -0.10 -0.02 0.05 0.01 0.09 -0.06 3 6 -0.12 -0.07 0.20 0.01 -0.01 0.02 -0.02 0.00 0.03 4 8 0.02 -0.02 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.01 5 1 -0.33 0.52 -0.12 0.65 0.16 0.07 0.23 -0.43 0.04 6 1 -0.07 0.11 0.12 -0.08 0.05 0.01 0.21 -0.18 -0.07 7 1 0.10 -0.03 -0.02 0.09 -0.11 0.02 -0.17 0.19 -0.01 8 8 0.03 0.06 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 9 1 0.24 -0.24 -0.56 0.01 -0.02 -0.04 0.03 -0.02 -0.06 10 6 0.01 -0.01 0.01 0.09 -0.02 -0.03 -0.06 -0.01 -0.02 11 1 -0.17 0.05 0.00 0.03 0.00 -0.01 0.03 0.00 0.08 12 1 0.01 0.07 0.01 -0.64 0.09 -0.07 0.25 0.03 -0.01 13 6 0.01 -0.01 0.00 0.01 0.01 -0.02 0.16 -0.03 0.03 14 1 0.00 0.00 0.00 0.06 -0.01 -0.01 -0.43 0.08 -0.02 15 1 -0.01 0.00 0.00 -0.08 0.06 0.04 -0.40 0.10 -0.08 16 6 -0.05 0.02 0.00 -0.07 0.04 0.00 -0.15 0.07 0.00 17 8 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.01 18 8 0.02 0.00 0.00 0.03 0.00 0.01 0.04 -0.01 0.01 19 1 0.07 -0.13 -0.04 0.11 -0.18 -0.07 0.14 -0.25 -0.09 37 38 39 A A A Frequencies -- 1448.6326 1488.7939 1515.4279 Red. masses -- 1.7385 1.0857 1.0939 Frc consts -- 2.1495 1.4178 1.4802 IR Inten -- 16.8518 11.4903 6.7481 Raman Activ -- 2.0323 11.5193 5.1246 Depolar (P) -- 0.6309 0.7430 0.6924 Depolar (U) -- 0.7737 0.8525 0.8183 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.14 -0.07 0.00 0.00 0.00 0.00 -0.02 0.01 3 6 -0.05 -0.02 0.08 0.00 0.00 0.01 0.01 0.00 -0.01 4 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 -0.49 0.05 0.01 0.00 0.00 0.01 0.04 -0.01 6 1 0.27 -0.21 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.02 7 1 -0.17 0.24 -0.02 -0.01 0.01 0.00 0.01 -0.05 0.01 8 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.05 -0.13 0.01 0.00 -0.01 -0.01 0.01 0.02 10 6 0.08 -0.04 0.00 -0.02 0.01 0.00 -0.01 -0.07 -0.04 11 1 -0.42 0.13 -0.04 0.04 -0.06 -0.10 0.00 0.24 0.64 12 1 -0.15 0.07 -0.02 0.00 -0.12 0.02 0.17 0.67 -0.10 13 6 -0.10 0.01 -0.01 0.00 -0.07 -0.04 -0.02 -0.01 -0.01 14 1 0.21 -0.01 0.01 0.15 0.66 -0.11 0.05 0.10 -0.02 15 1 0.30 -0.09 0.06 -0.05 0.26 0.65 0.01 0.03 0.11 16 6 0.08 -0.03 0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.07 0.12 0.04 -0.01 0.02 0.01 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1688.6565 1843.9070 1848.1374 Red. masses -- 1.0908 9.5529 9.7391 Frc consts -- 1.8326 19.1366 19.5992 IR Inten -- 35.2168 65.1288 418.1621 Raman Activ -- 7.7381 7.4370 1.6098 Depolar (P) -- 0.6616 0.2167 0.3718 Depolar (U) -- 0.7963 0.3563 0.5420 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.08 0.00 3 6 0.01 0.01 -0.01 0.01 -0.28 -0.10 -0.02 0.61 0.21 4 8 0.00 0.00 0.00 -0.01 0.17 0.07 0.03 -0.37 -0.15 5 1 0.05 -0.03 0.00 -0.04 -0.10 0.00 0.04 0.21 -0.02 6 1 -0.19 0.35 0.57 0.00 0.01 0.01 -0.01 -0.01 -0.01 7 1 0.05 0.70 -0.13 0.00 0.03 -0.01 -0.01 -0.04 0.01 8 8 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.03 9 1 -0.02 0.01 0.03 0.07 -0.08 -0.16 -0.16 0.17 0.36 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 11 1 0.02 0.01 0.03 0.01 0.02 -0.01 0.07 -0.01 0.03 12 1 0.02 0.02 0.00 0.03 0.00 0.02 0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.02 -0.01 -0.01 14 1 0.00 0.00 0.00 -0.13 -0.09 -0.01 -0.05 -0.02 0.00 15 1 0.00 0.00 0.00 -0.14 -0.03 -0.12 -0.01 -0.01 -0.03 16 6 0.00 0.00 0.00 0.23 0.52 0.31 0.11 0.24 0.15 17 8 0.00 0.00 0.00 -0.12 -0.33 -0.19 -0.06 -0.16 -0.09 18 8 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 -0.03 -0.01 19 1 0.00 0.00 0.00 -0.18 0.36 0.13 -0.09 0.17 0.06 43 44 45 A A A Frequencies -- 3054.0171 3060.4667 3079.3245 Red. masses -- 1.0636 1.0629 1.0890 Frc consts -- 5.8451 5.8659 6.0840 IR Inten -- 2.4023 16.4716 8.8212 Raman Activ -- 138.4267 12.1542 91.3291 Depolar (P) -- 0.0693 0.3029 0.5844 Depolar (U) -- 0.1297 0.4650 0.7377 Atom AN X Y Z X Y Z X Y Z 1 7 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 0.01 0.00 -0.01 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.03 0.01 -0.02 -0.13 -0.05 0.15 0.84 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 8 8 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 6 0.01 0.03 0.02 -0.01 -0.05 -0.02 -0.01 -0.02 0.03 11 1 -0.13 -0.35 0.16 0.20 0.52 -0.24 0.12 0.33 -0.14 12 1 0.02 -0.04 -0.45 -0.03 0.05 0.50 0.01 -0.04 -0.26 13 6 -0.01 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.01 -0.01 14 1 -0.04 0.09 0.70 -0.03 0.07 0.55 0.00 0.02 0.10 15 1 0.10 0.31 -0.15 0.06 0.19 -0.09 -0.05 -0.17 0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3092.2028 3109.3750 3471.2269 Red. masses -- 1.0943 1.1021 1.0493 Frc consts -- 6.1651 6.2777 7.4491 IR Inten -- 6.4181 24.6165 0.8490 Raman Activ -- 54.9366 1.1539 99.3569 Depolar (P) -- 0.3698 0.1709 0.1193 Depolar (U) -- 0.5399 0.2919 0.2131 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 2 6 0.00 -0.01 -0.04 0.00 0.00 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.07 0.42 -0.01 0.04 0.25 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.61 -0.33 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.11 0.09 0.65 8 8 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 6 0.01 0.01 -0.04 0.02 0.03 -0.06 0.00 0.00 0.00 11 1 -0.08 -0.21 0.09 -0.16 -0.44 0.18 0.00 0.00 0.00 12 1 -0.01 0.05 0.39 -0.02 0.07 0.56 0.00 0.00 0.00 13 6 -0.02 -0.05 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 14 1 0.01 -0.05 -0.26 -0.02 0.05 0.30 0.00 0.00 0.00 15 1 0.20 0.64 -0.27 -0.14 -0.46 0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3560.4074 3685.4301 3685.8767 Red. masses -- 1.0929 1.0640 1.0641 Frc consts -- 8.1623 8.5147 8.5178 IR Inten -- 0.7433 49.6921 48.7660 Raman Activ -- 53.8612 152.7871 136.9427 Depolar (P) -- 0.7374 0.3874 0.2280 Depolar (U) -- 0.8489 0.5585 0.3714 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 -0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.26 -0.55 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.13 0.73 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 0.02 9 1 0.00 0.00 0.00 -0.05 -0.14 0.06 0.32 0.87 -0.35 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 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 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.05 0.02 0.02 0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.88 -0.27 -0.34 -0.14 -0.04 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 147.05316 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 778.890812781.739163181.72901 X 0.99985 -0.01682 -0.00438 Y 0.01670 0.99953 -0.02577 Z 0.00481 0.02570 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11120 0.03114 0.02722 Rotational constants (GHZ): 2.31707 0.64878 0.56722 Zero-point vibrational energy 399741.9 (Joules/Mol) 95.54061 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.61 61.35 92.13 152.54 188.85 (Kelvin) 280.82 355.48 437.95 458.23 476.82 667.44 749.03 798.80 863.62 889.01 918.28 976.48 1093.79 1131.54 1214.49 1270.04 1294.15 1464.18 1530.12 1542.31 1593.68 1662.54 1695.43 1705.80 1803.84 1867.44 1904.23 1947.65 1974.25 1982.33 2063.08 2084.26 2142.04 2180.36 2429.60 2652.97 2659.05 4394.04 4403.32 4430.46 4448.98 4473.69 4994.32 5122.63 5302.51 5303.15 Zero-point correction= 0.152254 (Hartree/Particle) Thermal correction to Energy= 0.163128 Thermal correction to Enthalpy= 0.164072 Thermal correction to Gibbs Free Energy= 0.113402 Sum of electronic and zero-point Energies= -551.462458 Sum of electronic and thermal Energies= -551.451584 Sum of electronic and thermal Enthalpies= -551.450640 Sum of electronic and thermal Free Energies= -551.501310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.364 37.950 106.643 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.868 Rotational 0.889 2.981 30.312 Vibrational 100.587 31.989 35.464 Vibration 1 0.593 1.986 6.790 Vibration 2 0.595 1.980 5.133 Vibration 3 0.597 1.971 4.329 Vibration 4 0.605 1.944 3.341 Vibration 5 0.612 1.922 2.928 Vibration 6 0.636 1.847 2.178 Vibration 7 0.661 1.768 1.751 Vibration 8 0.695 1.665 1.393 Vibration 9 0.705 1.638 1.318 Vibration 10 0.714 1.613 1.253 Vibration 11 0.821 1.330 0.755 Vibration 12 0.876 1.204 0.609 Vibration 13 0.911 1.128 0.534 Vibration 14 0.958 1.031 0.449 Vibration 15 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.689596D-52 -52.161405 -120.106074 Total V=0 0.741763D+18 17.870265 41.147807 Vib (Bot) 0.104678D-65 -65.980146 -151.924901 Vib (Bot) 1 0.112021D+02 1.049298 2.416099 Vib (Bot) 2 0.485148D+01 0.685874 1.579283 Vib (Bot) 3 0.322344D+01 0.508319 1.170448 Vib (Bot) 4 0.193341D+01 0.286325 0.659288 Vib (Bot) 5 0.155268D+01 0.191082 0.439983 Vib (Bot) 6 0.102348D+01 0.010077 0.023204 Vib (Bot) 7 0.791030D+00 -0.101807 -0.234420 Vib (Bot) 8 0.623218D+00 -0.205360 -0.472859 Vib (Bot) 9 0.590778D+00 -0.228576 -0.526315 Vib (Bot) 10 0.563312D+00 -0.249251 -0.573921 Vib (Bot) 11 0.365472D+00 -0.437146 -1.006565 Vib (Bot) 12 0.309878D+00 -0.508810 -1.171578 Vib (Bot) 13 0.281250D+00 -0.550907 -1.268511 Vib (Bot) 14 0.248699D+00 -0.604326 -1.391511 Vib (Bot) 15 0.237203D+00 -0.624879 -1.438838 Vib (V=0) 0.112596D+05 4.051524 9.328979 Vib (V=0) 1 0.117132D+02 1.068676 2.460718 Vib (V=0) 2 0.537718D+01 0.730554 1.682163 Vib (V=0) 3 0.376198D+01 0.575417 1.324947 Vib (V=0) 4 0.249702D+01 0.397422 0.915098 Vib (V=0) 5 0.213120D+01 0.328625 0.756686 Vib (V=0) 6 0.163908D+01 0.214600 0.494135 Vib (V=0) 7 0.143580D+01 0.157095 0.361725 Vib (V=0) 8 0.129900D+01 0.113609 0.261595 Vib (V=0) 9 0.127396D+01 0.105157 0.242132 Vib (V=0) 10 0.125321D+01 0.098023 0.225706 Vib (V=0) 11 0.111933D+01 0.048958 0.112731 Vib (V=0) 12 0.108824D+01 0.036724 0.084560 Vib (V=0) 13 0.107367D+01 0.030872 0.071086 Vib (V=0) 14 0.105844D+01 0.024665 0.056793 Vib (V=0) 15 0.105341D+01 0.022598 0.052035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.700917D+08 7.845667 18.065315 Rotational 0.939884D+06 5.973074 13.753512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003507 -0.000001713 -0.000002472 2 6 -0.000002755 -0.000004006 -0.000001512 3 6 0.000000352 0.000002668 -0.000000037 4 8 -0.000000120 0.000001008 -0.000007618 5 1 -0.000001726 -0.000001222 -0.000000885 6 1 -0.000005136 -0.000002745 0.000000518 7 1 -0.000005170 -0.000002958 -0.000000597 8 8 -0.000001954 -0.000004900 -0.000006389 9 1 -0.000002762 -0.000000509 -0.000006174 10 6 0.000001049 -0.000000031 -0.000004219 11 1 -0.000001673 -0.000000882 0.000004188 12 1 0.000000470 -0.000000243 0.000002189 13 6 0.000002534 0.000004834 0.000003433 14 1 0.000002240 0.000001374 -0.000001433 15 1 0.000002636 0.000000205 -0.000000876 16 6 0.000004612 0.000004116 0.000005948 17 8 -0.000000074 0.000001895 0.000007036 18 8 0.000005945 0.000000184 0.000000984 19 1 0.000005041 0.000002926 0.000007919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007919 RMS 0.000003420 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000004( 1) -0.000002( 20) -0.000002( 39) 2 C -0.000003( 2) -0.000004( 21) -0.000002( 40) 3 C 0.000000( 3) 0.000003( 22) 0.000000( 41) 4 O 0.000000( 4) 0.000001( 23) -0.000008( 42) 5 H -0.000002( 5) -0.000001( 24) -0.000001( 43) 6 H -0.000005( 6) -0.000003( 25) 0.000001( 44) 7 H -0.000005( 7) -0.000003( 26) -0.000001( 45) 8 O -0.000002( 8) -0.000005( 27) -0.000006( 46) 9 H -0.000003( 9) -0.000001( 28) -0.000006( 47) 10 C 0.000001( 10) 0.000000( 29) -0.000004( 48) 11 H -0.000002( 11) -0.000001( 30) 0.000004( 49) 12 H 0.000000( 12) 0.000000( 31) 0.000002( 50) 13 C 0.000003( 13) 0.000005( 32) 0.000003( 51) 14 H 0.000002( 14) 0.000001( 33) -0.000001( 52) 15 H 0.000003( 15) 0.000000( 34) -0.000001( 53) 16 C 0.000005( 16) 0.000004( 35) 0.000006( 54) 17 O 0.000000( 17) 0.000002( 36) 0.000007( 55) 18 O 0.000006( 18) 0.000000( 37) 0.000001( 56) 19 H 0.000005( 19) 0.000003( 38) 0.000008( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000007919 RMS 0.000003420 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 --- 0.00015 0.00049 0.00080 0.00172 0.00286 Eigenvalues --- 0.00309 0.00707 0.01297 0.01566 0.01836 Eigenvalues --- 0.02016 0.03122 0.03595 0.03893 0.04306 Eigenvalues --- 0.05011 0.05278 0.05778 0.06120 0.07096 Eigenvalues --- 0.07387 0.08331 0.09054 0.09732 0.11170 Eigenvalues --- 0.13097 0.14694 0.17241 0.18391 0.21561 Eigenvalues --- 0.28177 0.29364 0.30563 0.36965 0.44270 Eigenvalues --- 0.51198 0.55413 0.61673 0.63820 0.70952 Eigenvalues --- 0.76372 0.77860 0.81029 0.83712 0.87752 Eigenvalues --- 0.91866 0.99486 1.03035 1.07790 1.69937 Eigenvalues --- 1.70860 Angle between quadratic step and forces= 83.40 degrees. Linear search not attempted -- first point. TrRot= -0.000428 0.000396 -0.000060 -0.574087 0.000052 0.573928 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.30442 0.00000 0.00000 0.00049 0.00010 0.30453 Y1 1.63194 0.00000 0.00000 -0.00181 -0.00132 1.63062 Z1 -5.12917 0.00000 0.00000 -0.00031 -0.00033 -5.12951 X2 0.31293 0.00000 0.00000 -0.00013 -0.00038 0.31256 Y2 1.77682 0.00000 0.00000 -0.00092 -0.00051 1.77632 Z2 -2.36597 0.00000 0.00000 -0.00034 -0.00036 -2.36633 X3 3.01819 0.00000 0.00000 -0.00041 -0.00059 3.01760 Y3 1.93854 0.00000 0.00000 0.00157 0.00152 1.94006 Z3 -1.39957 0.00000 0.00000 0.00007 -0.00007 -1.39963 X4 3.71789 0.00000 0.00000 -0.00148 -0.00138 3.71651 Y4 3.21739 0.00000 0.00000 0.00349 0.00328 3.22067 Z4 0.36449 -0.00001 0.00000 -0.00092 -0.00105 0.36344 X5 -0.57360 0.00000 0.00000 -0.00162 -0.00155 -0.57516 Y5 3.56549 0.00000 0.00000 -0.00143 -0.00089 3.56460 Z5 -1.81759 0.00000 0.00000 -0.00109 -0.00102 -1.81861 X6 -1.51377 -0.00001 0.00000 0.00067 0.00023 -1.51354 Y6 1.50797 0.00000 0.00000 -0.00333 -0.00253 1.50545 Z6 -5.75028 0.00000 0.00000 -0.00054 -0.00049 -5.75078 X7 1.19810 -0.00001 0.00000 0.00166 0.00099 1.19908 Y7 0.02378 0.00000 0.00000 -0.00142 -0.00106 0.02272 Z7 -5.69559 0.00000 0.00000 0.00042 0.00030 -5.69528 X8 4.58749 0.00000 0.00000 0.00074 0.00026 4.58774 Y8 0.35194 0.00000 0.00000 0.00144 0.00118 0.35311 Z8 -2.65987 -0.00001 0.00000 0.00162 0.00137 -2.65850 X9 6.24952 0.00000 0.00000 0.00056 0.00014 6.24966 Y9 0.54887 0.00000 0.00000 0.00322 0.00268 0.55155 Z9 -1.88552 -0.00001 0.00000 0.00154 0.00123 -1.88429 X10 -1.08380 0.00000 0.00000 0.00121 0.00067 -1.08313 Y10 -0.41837 0.00000 0.00000 -0.00145 -0.00085 -0.41922 Z10 -1.01580 0.00000 0.00000 0.00005 0.00002 -1.01578 X11 -2.98148 0.00000 0.00000 0.00106 0.00046 -2.98102 Y11 -0.55706 0.00000 0.00000 -0.00246 -0.00154 -0.55859 Z11 -1.83710 0.00000 0.00000 0.00063 0.00068 -1.83642 X12 -0.13292 0.00000 0.00000 0.00205 0.00121 -0.13171 Y12 -2.20685 0.00000 0.00000 -0.00100 -0.00054 -2.20739 Z12 -1.45380 0.00000 0.00000 -0.00008 -0.00019 -1.45399 X13 -1.31568 0.00000 0.00000 0.00166 0.00130 -1.31438 Y13 -0.09702 0.00000 0.00000 -0.00140 -0.00084 -0.09786 Z13 1.84989 0.00000 0.00000 0.00009 0.00008 1.84997 X14 -2.24931 0.00000 0.00000 0.00390 0.00384 -2.24547 Y14 1.69386 0.00000 0.00000 -0.00016 0.00053 1.69440 Z14 2.32881 0.00000 0.00000 -0.00001 0.00008 2.32889 X15 0.53644 0.00000 0.00000 0.00163 0.00132 0.53776 Y15 0.00044 0.00000 0.00000 -0.00386 -0.00363 -0.00318 Z15 2.77296 0.00000 0.00000 0.00032 0.00024 2.77320 X16 -2.81075 0.00000 0.00000 -0.00177 -0.00242 -2.81317 Y16 -2.21132 0.00000 0.00000 0.00079 0.00155 -2.20977 Z16 3.06214 0.00001 0.00000 -0.00026 -0.00026 3.06188 X17 -3.80722 0.00000 0.00000 -0.01068 -0.01165 -3.81887 Y17 -3.95761 0.00000 0.00000 0.00651 0.00745 -3.95015 Z17 1.96668 0.00001 0.00000 -0.00128 -0.00128 1.96540 X18 -2.93112 0.00001 0.00000 0.00605 0.00556 -2.92556 Y18 -1.93361 0.00000 0.00000 -0.00417 -0.00347 -1.93708 Z18 5.60739 0.00000 0.00000 0.00063 0.00065 5.60804 X19 -3.92555 0.00001 0.00000 0.00259 0.00190 -3.92366 Y19 -3.35693 0.00000 0.00000 -0.00186 -0.00101 -3.35795 Z19 6.22859 0.00001 0.00000 0.00039 0.00040 6.22899 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011649 0.001800 NO RMS Displacement 0.002413 0.001200 NO Predicted change in Energy=-3.572142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H9N1O4|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Glutamic acid (alpha-Aminogluta ric aci||0,1|N,0.1610944513,0.8635860238,-2.7142422161|C,0.1655978951, 0.940254942,-1.2520171366|C,1.5971587691,1.0258304034,-0.7406179271|O, 1.9674218688,1.7025679503,0.1928790101|H,-0.303536525,1.8867774163,-0. 961825665|H,-0.801052114,0.7979859863,-3.0429191551|H,0.634004632,0.01 25822298,-3.0139749012|O,2.4275927338,0.1862368737,-1.407541748|H,3.30 71040902,0.2904509459,-0.9977729878|C,-0.5735233631,-0.221390247,-0.53 7540432|H,-1.5777307954,-0.2947822358,-0.9721525273|H,-0.0703406763,-1 .1678123321,-0.7693183384|C,-0.6962278095,-0.0513384562,0.9789189735|H 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81,-0.0081751,-0.7970677,-0.3972289,0.009028,0.1478353,-0.0075799,-0.3 708673,0.0490254,0.1245252,-0.0232126,-1.3614607,0.2852012,-0.0804461, 0.013542,-0.0863795,0.2089621,0.0215294,-0.0211837,-0.0306863,0.331327 1|Polar=67.6195895,6.6658161,61.4940011,-3.4687459,1.2365858,75.912522 7|PolarDeriv=4.6320434,1.2076769,-1.0912707,2.2544227,-0.7938667,2.751 9207,1.6683921,-1.3515763,4.2862698,-0.3845011,0.3660873,3.7612308,1.2 189765,-0.5191936,0.2361635,0.9643977,2.0270727,-4.653275,-1.5791475,0 .7361228,3.1973531,-2.6230138,-0.3600861,0.5046611,0.7015725,4.2231333 ,-2.5624275,-1.1161336,-2.5331945,0.3263705,-4.3621826,-0.8477717,-2.7 58503,1.3238713,0.8771821,0.769963,1.2723261,-1.7066991,-0.70572,0.406 1407,-0.5555282,-0.4065671,-0.0137659,-1.4280519,-0.6813838,0.1326604, -0.3358006,-1.6497256,0.738654,-1.0603082,-0.648633,0.231432,-0.638604 9,-2.5095976,2.4639706,2.5549416,1.0661538,2.6028328,0.7822067,0.80219 63,1.058958,1.7707885,5.1980501,0.4370323,3.0830552,1.7834496,2.320712 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1,-0.00000412,-0.00000595,0.00000007,-0.00000189,-0.00000704,-0.000005 95,-0.00000018,-0.00000098,-0.00000504,-0.00000293,-0.00000792|||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 1 hours 41 minutes 52.0 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 08:49:01 2010.