Entering Gaussian System, Link 0=g03 Input=d0007.gjf Output=d0007.log Initial command: l1.exe .\gxx.inp d0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3924. 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 16-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; ------------------------------ 2-Piperidone (5-Pentanelactam) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25364 0.27687 -1.058 C -1.24544 0.26628 0.4763 C 0.14613 0.27866 1.10564 N 1.17729 -0.17738 0.32315 C 1.15488 -0.41717 -1.11857 C -0.25778 -0.75578 -1.59486 H -1.74455 -0.63993 0.84757 H -1.7934 1.11364 0.8988 H 1.84446 -1.23906 -1.34517 H 1.52118 0.46988 -1.66016 H 2.07963 -0.11558 0.7803 H -0.97589 1.27444 -1.42635 H -0.53538 -1.75707 -1.23933 H -0.2671 -0.78494 -2.69054 O 0.32868 0.61899 2.26766 H -2.26438 0.07521 -1.43155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253636 0.276871 -1.057998 2 6 0 -1.245442 0.266278 0.476305 3 6 0 0.146129 0.278659 1.105639 4 7 0 1.177294 -0.177380 0.323148 5 6 0 1.154885 -0.417174 -1.118573 6 6 0 -0.257776 -0.755777 -1.594858 7 1 0 -1.744555 -0.639930 0.847568 8 1 0 -1.793400 1.113639 0.898797 9 1 0 1.844465 -1.239060 -1.345174 10 1 0 1.521182 0.469877 -1.660161 11 1 0 2.079631 -0.115584 0.780304 12 1 0 -0.975892 1.274437 -1.426355 13 1 0 -0.535381 -1.757065 -1.239328 14 1 0 -0.267104 -0.784940 -2.690542 15 8 0 0.328677 0.618993 2.267664 16 1 0 -2.264380 0.075205 -1.431548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534361 0.000000 3 C 2.576950 1.527314 0.000000 4 N 2.832547 2.467780 1.372430 0.000000 5 C 2.507257 2.961809 2.539467 1.461698 0.000000 6 C 1.531769 2.511930 2.919911 2.464288 1.528761 7 H 2.170877 1.099165 2.117804 3.004358 3.510282 8 H 2.195580 1.093973 2.121733 3.289851 3.886586 9 H 3.461032 3.889904 3.345788 2.087003 1.096524 10 H 2.845956 3.501450 3.094671 2.114407 1.101976 11 H 3.826753 3.360706 1.999924 1.013422 2.133506 12 H 1.099075 2.170058 2.943043 3.131252 2.737971 13 H 2.164641 2.746180 3.179229 2.805350 2.160298 14 H 2.183092 3.477230 3.963963 3.396725 2.151370 15 O 3.698755 2.410649 1.224522 2.266165 3.636326 16 H 1.096273 2.171323 3.505606 3.871418 3.468683 6 7 8 9 10 6 C 0.000000 7 H 2.861708 0.000000 8 H 3.474359 1.754997 0.000000 9 H 2.171479 4.248310 4.879001 0.000000 10 H 2.161293 4.264436 4.236644 1.767539 0.000000 11 H 3.393334 3.860552 4.065144 2.415608 2.571090 12 H 2.160059 3.070239 2.469920 3.778712 2.633887 13 H 1.098200 2.658050 3.794092 2.437867 3.060363 14 H 1.096113 3.836941 4.337919 2.544594 2.415413 15 O 4.141617 2.810667 2.573263 4.336194 4.107568 16 H 2.177995 2.444587 2.594354 4.314784 3.812940 11 12 13 14 15 11 H 0.000000 12 H 4.017178 0.000000 13 H 3.689399 3.069045 0.000000 14 H 4.242874 2.518251 1.767207 0.000000 15 O 2.411987 3.972063 4.323337 5.187465 0.000000 16 H 4.878435 1.760224 2.526579 2.512773 4.550146 16 16 H 0.000000 Stoichiometry C5H9NO Framework group C1[X(C5H9NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095129 1.213056 0.311138 2 6 0 -0.373023 1.301503 -0.125864 3 6 0 -1.149355 -0.009392 -0.018384 4 7 0 -0.407586 -1.164063 -0.027210 5 6 0 1.038533 -1.288100 0.145757 6 6 0 1.755406 -0.018991 -0.315289 7 1 0 -0.432681 1.610641 -1.178973 8 1 0 -0.930473 2.049349 0.445759 9 1 0 1.384388 -2.155515 -0.428996 10 1 0 1.282578 -1.483197 1.202511 11 1 0 -0.971942 -1.999034 0.079322 12 1 0 1.155390 1.139727 1.406108 13 1 0 1.708382 0.052553 -1.410147 14 1 0 2.813800 -0.086894 -0.038422 15 8 0 -2.373175 -0.036950 0.012571 16 1 0 1.628915 2.127962 0.028591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695300 2.4739696 1.7146107 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.069493565896 2.292343667015 0.587966229951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.069493565896 2.292343667015 0.587966229951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.069493565896 2.292343667015 0.587966229951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.069493565896 2.292343667015 0.587966229951 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.704910845828 2.459483365016 -0.237848654704 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.704910845828 2.459483365016 -0.237848654704 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.704910845828 2.459483365016 -0.237848654704 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.704910845828 2.459483365016 -0.237848654704 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.171965763967 -0.017747978553 -0.034741096867 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.171965763967 -0.017747978553 -0.034741096867 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.171965763967 -0.017747978553 -0.034741096867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.171965763967 -0.017747978553 -0.034741096867 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 13 S 6 bf 46 - 46 -0.770225491239 -2.199759710653 -0.051419015741 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 N4 Shell 14 SP 3 bf 47 - 50 -0.770225491239 -2.199759710653 -0.051419015741 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 N4 Shell 15 SP 1 bf 51 - 54 -0.770225491239 -2.199759710653 -0.051419015741 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 16 D 1 bf 55 - 60 -0.770225491239 -2.199759710653 -0.051419015741 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.962542707560 -2.434157169398 0.275440714863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.962542707560 -2.434157169398 0.275440714863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.962542707560 -2.434157169398 0.275440714863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.962542707560 -2.434157169398 0.275440714863 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.317236816362 -0.035887821188 -0.595810753521 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.317236816362 -0.035887821188 -0.595810753521 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.317236816362 -0.035887821188 -0.595810753521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.317236816362 -0.035887821188 -0.595810753521 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.817648264701 3.043669673066 -2.227935856849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.817648264701 3.043669673066 -2.227935856849 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.758339087482 3.872707449707 0.842361495627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.758339087482 3.872707449707 0.842361495627 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.616113764908 -4.073333513769 -0.810684884020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.616113764908 -4.073333513769 -0.810684884020 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.423721998629 -2.802837016141 2.272417123800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.423721998629 -2.802837016141 2.272417123800 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.836703786780 -3.777626441592 0.149897333133 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 -1.836703786780 -3.777626441592 0.149897333133 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.183370603601 2.153772091768 2.657158128278 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 2.183370603601 2.153772091768 2.657158128278 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.228374011322 0.099311339570 -2.664791510377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.228374011322 0.099311339570 -2.664791510377 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.317310499145 -0.164205278371 -0.072607474383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.317310499145 -0.164205278371 -0.072607474383 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -4.484650367375 -0.069826317096 0.023756477009 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 O15 Shell 42 SP 3 bf 108 - 111 -4.484650367375 -0.069826317096 0.023756477009 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 O15 Shell 43 SP 1 bf 112 - 115 -4.484650367375 -0.069826317096 0.023756477009 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -4.484650367375 -0.069826317096 0.023756477009 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 3.078202758890 4.021265829750 0.054028300584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 3.078202758890 4.021265829750 0.054028300584 0.1612777588D+00 0.1000000000D+01 There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 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) 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) 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) = -325.946144513 A.U. after 15 cycles Convg = 0.3218D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 58.64 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09729 -14.35265 -10.27700 -10.23217 -10.19812 Alpha occ. eigenvalues -- -10.19485 -10.19009 -1.01845 -0.91721 -0.80284 Alpha occ. eigenvalues -- -0.74797 -0.65785 -0.61855 -0.55514 -0.50569 Alpha occ. eigenvalues -- -0.47242 -0.45086 -0.44122 -0.42857 -0.41626 Alpha occ. eigenvalues -- -0.39471 -0.35275 -0.34771 -0.33952 -0.33677 Alpha occ. eigenvalues -- -0.24367 -0.23478 Alpha virt. eigenvalues -- 0.03233 0.07672 0.11325 0.11498 0.12509 Alpha virt. eigenvalues -- 0.15618 0.15977 0.16277 0.17597 0.18569 Alpha virt. eigenvalues -- 0.19608 0.21385 0.23271 0.25182 0.27578 Alpha virt. eigenvalues -- 0.33866 0.41265 0.49959 0.51105 0.51793 Alpha virt. eigenvalues -- 0.53911 0.55803 0.60452 0.62200 0.63540 Alpha virt. eigenvalues -- 0.65523 0.67524 0.69399 0.71322 0.74246 Alpha virt. eigenvalues -- 0.77870 0.79787 0.82104 0.83966 0.86363 Alpha virt. eigenvalues -- 0.86834 0.88314 0.89650 0.92061 0.93233 Alpha virt. eigenvalues -- 0.94107 0.95018 0.95431 1.02139 1.05530 Alpha virt. eigenvalues -- 1.07494 1.11669 1.14925 1.29463 1.32349 Alpha virt. eigenvalues -- 1.38593 1.42640 1.45403 1.50925 1.55811 Alpha virt. eigenvalues -- 1.62344 1.65681 1.73959 1.75306 1.80029 Alpha virt. eigenvalues -- 1.81459 1.84507 1.86311 1.89186 1.91193 Alpha virt. eigenvalues -- 1.93506 1.96465 1.99285 2.00048 2.04512 Alpha virt. eigenvalues -- 2.11219 2.16336 2.18939 2.24288 2.28387 Alpha virt. eigenvalues -- 2.34496 2.36255 2.39013 2.40125 2.48291 Alpha virt. eigenvalues -- 2.54415 2.57915 2.63102 2.65046 2.70782 Alpha virt. eigenvalues -- 2.71555 2.93987 3.02069 3.12589 3.91359 Alpha virt. eigenvalues -- 4.03531 4.15868 4.27455 4.41438 4.50174 Alpha virt. eigenvalues -- 4.59974 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09729 -14.35265 -10.27700 -10.23217 -10.19812 1 1 C 1S 0.00002 0.00001 -0.00006 -0.00018 0.03285 2 2S 0.00009 0.00003 -0.00017 -0.00041 0.00150 3 2PX -0.00006 -0.00001 0.00017 -0.00003 -0.00002 4 2PY -0.00005 -0.00002 0.00009 0.00017 0.00000 5 2PZ 0.00002 0.00001 -0.00005 -0.00002 0.00004 6 3S 0.00014 -0.00003 -0.00035 0.00173 0.00358 7 3PX 0.00008 0.00002 -0.00006 -0.00054 0.00134 8 3PY 0.00044 0.00009 -0.00047 -0.00086 -0.00175 9 3PZ -0.00043 -0.00008 0.00065 -0.00004 -0.00061 10 4XX 0.00002 0.00000 -0.00002 -0.00009 -0.00050 11 4YY 0.00002 0.00000 -0.00001 -0.00004 -0.00054 12 4ZZ 0.00005 0.00001 -0.00009 -0.00011 -0.00042 13 4XY -0.00003 0.00000 0.00001 0.00002 0.00011 14 4XZ 0.00002 0.00000 0.00001 -0.00001 0.00005 15 4YZ -0.00001 0.00000 -0.00003 0.00001 -0.00013 16 2 C 1S 0.00002 0.00000 0.00109 0.00006 -0.00015 17 2S 0.00014 0.00004 -0.00031 0.00024 -0.00040 18 2PX 0.00003 0.00000 0.00004 0.00002 -0.00014 19 2PY 0.00005 0.00002 0.00014 0.00007 0.00006 20 2PZ -0.00003 0.00000 -0.00003 -0.00004 0.00008 21 3S -0.00132 0.00011 0.00602 -0.00226 0.00159 22 3PX -0.00056 -0.00010 -0.00044 -0.00059 0.00070 23 3PY 0.00063 0.00000 -0.00284 0.00089 -0.00056 24 3PZ 0.00024 0.00002 0.00016 -0.00005 -0.00050 25 4XX 0.00002 0.00000 -0.00032 0.00005 -0.00007 26 4YY -0.00003 -0.00007 -0.00032 -0.00002 -0.00007 27 4ZZ 0.00003 0.00000 -0.00016 0.00004 -0.00014 28 4XY 0.00001 0.00001 -0.00018 0.00005 -0.00005 29 4XZ -0.00001 0.00000 0.00003 -0.00002 0.00000 30 4YZ 0.00001 0.00001 0.00001 0.00003 0.00003 31 3 C 1S -0.00003 0.00004 0.99295 0.00004 0.00001 32 2S 0.00038 0.00020 0.04852 -0.00032 0.00000 33 2PX -0.00001 0.00016 -0.00022 -0.00005 -0.00002 34 2PY -0.00003 -0.00029 -0.00048 -0.00002 -0.00002 35 2PZ -0.00001 -0.00001 -0.00003 -0.00003 0.00006 36 3S -0.00292 -0.00069 -0.00789 0.00057 -0.00088 37 3PX 0.00497 0.00001 -0.00640 0.00208 -0.00004 38 3PY 0.00026 0.00005 -0.00324 0.00045 -0.00007 39 3PZ -0.00019 0.00005 0.00044 -0.00002 -0.00005 40 4XX -0.00096 0.00006 -0.00812 -0.00011 -0.00012 41 4YY -0.00005 0.00014 -0.00892 0.00005 0.00002 42 4ZZ -0.00009 -0.00002 -0.00948 -0.00013 -0.00002 43 4XY -0.00004 -0.00005 -0.00019 -0.00003 0.00000 44 4XZ 0.00002 -0.00001 -0.00003 0.00000 0.00001 45 4YZ -0.00001 0.00000 -0.00001 0.00001 0.00001 46 4 N 1S 0.00002 0.99262 -0.00019 -0.00016 -0.00002 47 2S 0.00014 0.03487 -0.00012 -0.00023 -0.00014 48 2PX 0.00008 0.00002 -0.00002 -0.00013 -0.00010 49 2PY 0.00004 -0.00008 -0.00024 0.00003 -0.00004 50 2PZ -0.00001 0.00024 0.00002 -0.00002 0.00002 51 3S -0.00109 0.00424 0.00209 0.00363 0.00006 52 3PX -0.00089 -0.00011 0.00244 0.00095 0.00015 53 3PY -0.00081 0.00002 0.00029 -0.00049 0.00030 54 3PZ 0.00006 -0.00011 -0.00020 0.00016 -0.00005 55 4XX -0.00007 -0.00850 -0.00039 -0.00068 0.00000 56 4YY 0.00006 -0.00841 -0.00058 -0.00021 0.00001 57 4ZZ 0.00006 -0.00840 -0.00004 -0.00016 -0.00011 58 4XY 0.00004 0.00006 0.00036 0.00011 0.00004 59 4XZ -0.00001 -0.00002 0.00002 -0.00009 -0.00002 60 4YZ -0.00001 -0.00001 -0.00001 0.00001 -0.00007 61 5 C 1S 0.00002 0.00000 -0.00015 0.99306 -0.00332 62 2S 0.00005 0.00005 -0.00020 0.04981 -0.00046 63 2PX -0.00013 -0.00031 0.00021 -0.00055 -0.00002 64 2PY 0.00003 0.00003 -0.00014 0.00015 -0.00004 65 2PZ -0.00001 -0.00005 -0.00003 -0.00003 0.00005 66 3S 0.00028 -0.00015 -0.00099 -0.01858 0.00541 67 3PX -0.00016 0.00016 0.00052 0.00027 0.00112 68 3PY -0.00003 0.00000 0.00082 -0.00149 0.00202 69 3PZ -0.00019 0.00009 0.00067 0.00023 -0.00080 70 4XX 0.00010 0.00021 -0.00004 -0.00880 -0.00022 71 4YY 0.00003 -0.00001 -0.00004 -0.00892 -0.00028 72 4ZZ 0.00007 -0.00003 -0.00013 -0.00880 -0.00011 73 4XY 0.00000 -0.00002 -0.00003 -0.00005 -0.00013 74 4XZ 0.00002 0.00004 0.00000 0.00002 0.00007 75 4YZ 0.00000 -0.00001 -0.00004 0.00008 0.00010 76 6 C 1S 0.00001 0.00000 -0.00002 0.00307 0.99250 77 2S 0.00004 0.00006 -0.00002 -0.00013 0.05029 78 2PX -0.00004 0.00001 0.00010 0.00007 -0.00021 79 2PY 0.00001 0.00001 0.00002 0.00001 -0.00007 80 2PZ -0.00001 -0.00001 0.00004 -0.00003 0.00006 81 3S -0.00008 -0.00002 -0.00019 0.00442 -0.01991 82 3PX 0.00016 0.00010 -0.00026 -0.00116 0.00169 83 3PY -0.00003 0.00003 0.00008 -0.00216 0.00032 84 3PZ 0.00024 0.00003 -0.00064 0.00048 -0.00074 85 4XX 0.00003 -0.00005 -0.00006 -0.00021 -0.00885 86 4YY -0.00001 -0.00001 0.00003 -0.00035 -0.00900 87 4ZZ 0.00003 -0.00001 -0.00004 -0.00015 -0.00885 88 4XY -0.00001 -0.00003 0.00002 -0.00007 -0.00001 89 4XZ 0.00000 0.00000 0.00002 0.00007 0.00009 90 4YZ 0.00000 0.00001 0.00002 0.00006 -0.00003 91 7 H 1S 0.00006 0.00000 -0.00026 0.00010 -0.00011 92 2S 0.00019 0.00000 0.00031 0.00006 -0.00049 93 8 H 1S 0.00002 -0.00001 -0.00014 0.00003 -0.00002 94 2S -0.00019 -0.00004 0.00029 -0.00010 0.00052 95 9 H 1S -0.00002 -0.00001 0.00016 0.00001 -0.00018 96 2S -0.00007 -0.00004 0.00048 0.00258 -0.00020 97 10 H 1S 0.00000 -0.00002 -0.00005 0.00008 -0.00020 98 2S 0.00008 -0.00011 -0.00012 0.00297 0.00005 99 11 H 1S -0.00010 0.00031 0.00021 -0.00021 0.00002 100 2S -0.00030 -0.00056 0.00031 -0.00004 0.00031 101 12 H 1S 0.00006 0.00002 -0.00010 -0.00014 -0.00017 102 2S 0.00021 0.00004 -0.00029 -0.00019 0.00007 103 13 H 1S 0.00003 0.00003 -0.00007 -0.00022 0.00011 104 2S 0.00012 -0.00002 -0.00027 0.00008 0.00292 105 14 H 1S -0.00002 0.00000 0.00007 -0.00012 0.00001 106 2S -0.00009 -0.00005 0.00020 0.00002 0.00248 107 15 O 1S 0.99269 -0.00001 -0.00001 -0.00007 -0.00002 108 2S 0.02540 -0.00002 0.00091 -0.00032 -0.00009 109 2PX 0.00114 -0.00002 0.00000 0.00000 0.00000 110 2PY -0.00001 0.00001 -0.00005 0.00000 -0.00001 111 2PZ -0.00004 0.00000 0.00001 0.00001 -0.00001 112 3S 0.01574 0.00023 -0.00627 0.00212 0.00053 113 3PX 0.00211 0.00002 -0.00274 0.00054 0.00024 114 3PY 0.00004 0.00007 0.00053 -0.00009 0.00004 115 3PZ -0.00003 -0.00001 0.00000 -0.00004 0.00003 116 4XX -0.00772 -0.00007 -0.00002 -0.00014 0.00000 117 4YY -0.00833 -0.00005 0.00061 -0.00023 -0.00008 118 4ZZ -0.00832 -0.00002 0.00071 -0.00021 -0.00007 119 4XY 0.00002 0.00006 0.00009 -0.00001 0.00001 120 4XZ -0.00001 0.00000 0.00001 0.00000 0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00005 -0.00001 0.00005 -0.00003 -0.00014 123 2S -0.00030 -0.00005 0.00053 0.00046 -0.00005 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19485 -10.19009 -1.01845 -0.91721 -0.80284 1 1 C 1S 0.99228 -0.02208 -0.00646 -0.02415 -0.12995 2 2S 0.05024 -0.00136 0.01333 0.04371 0.24538 3 2PX -0.00010 0.00004 -0.00629 -0.00441 -0.01384 4 2PY -0.00019 0.00005 -0.00455 -0.01646 -0.03373 5 2PZ -0.00003 0.00003 -0.00159 -0.00642 -0.02411 6 3S -0.02011 0.00494 0.00789 0.01891 0.19994 7 3PX 0.00097 -0.00234 -0.00034 0.00015 -0.00223 8 3PY 0.00145 -0.00003 0.00527 -0.01088 -0.00484 9 3PZ 0.00071 -0.00037 -0.00526 0.00703 -0.00392 10 4XX -0.00896 -0.00017 0.00089 -0.00036 0.00009 11 4YY -0.00885 0.00001 0.00033 0.00132 0.00079 12 4ZZ -0.00883 0.00008 0.00017 -0.00097 -0.00167 13 4XY 0.00006 0.00006 0.00013 0.00037 -0.00110 14 4XZ -0.00004 -0.00010 0.00038 -0.00008 0.00045 15 4YZ -0.00008 0.00000 0.00015 0.00098 0.00162 16 2 C 1S 0.02185 0.99282 -0.02286 -0.01758 -0.09539 17 2S 0.00081 0.05065 0.04199 0.03153 0.18047 18 2PX -0.00006 0.00007 -0.01692 0.01440 0.04602 19 2PY -0.00001 -0.00016 -0.02334 -0.01759 -0.00715 20 2PZ -0.00005 -0.00009 0.00173 0.00159 0.00901 21 3S 0.00471 -0.02207 0.00787 0.03297 0.14642 22 3PX 0.00233 -0.00014 -0.00773 0.01892 0.00449 23 3PY -0.00017 0.00238 0.00314 -0.00655 -0.00122 24 3PZ 0.00076 -0.00018 0.00094 0.00003 -0.00010 25 4XX -0.00058 -0.00897 0.00205 -0.00150 0.00481 26 4YY -0.00034 -0.00900 0.00416 0.00209 -0.00407 27 4ZZ -0.00033 -0.00883 -0.00095 -0.00110 -0.00119 28 4XY -0.00001 -0.00005 0.00475 -0.00159 -0.00244 29 4XZ -0.00010 -0.00005 -0.00052 0.00079 0.00176 30 4YZ -0.00002 0.00005 -0.00043 -0.00040 0.00004 31 3 C 1S -0.00004 -0.00139 -0.13148 -0.01369 -0.00273 32 2S -0.00015 -0.00045 0.25797 0.03016 0.00336 33 2PX -0.00003 -0.00004 -0.13570 0.17108 0.00160 34 2PY -0.00007 -0.00009 -0.03577 -0.07975 0.09910 35 2PZ -0.00003 -0.00001 0.00330 -0.00177 -0.00292 36 3S -0.00058 0.00529 0.06376 0.00115 0.01351 37 3PX 0.00059 0.00253 0.03945 -0.02479 0.01171 38 3PY 0.00037 0.00393 0.01963 0.01421 0.00143 39 3PZ 0.00007 -0.00020 -0.00160 -0.00110 -0.00021 40 4XX -0.00005 -0.00024 0.01722 -0.01212 0.00355 41 4YY -0.00008 -0.00044 -0.01452 0.01684 -0.00311 42 4ZZ -0.00007 -0.00019 -0.02184 0.00000 0.00040 43 4XY 0.00001 -0.00014 -0.00158 -0.01107 0.00906 44 4XZ 0.00004 -0.00001 -0.00101 0.00067 -0.00034 45 4YZ -0.00002 0.00002 -0.00026 -0.00028 -0.00033 46 4 N 1S 0.00000 -0.00003 -0.07119 -0.16462 0.07255 47 2S 0.00000 -0.00020 0.14678 0.33883 -0.15352 48 2PX 0.00000 0.00007 -0.03203 0.02555 0.05053 49 2PY -0.00003 -0.00008 0.03089 0.00976 0.02793 50 2PZ -0.00004 0.00001 0.00598 0.01800 -0.00914 51 3S -0.00030 0.00083 0.13356 0.37345 -0.18285 52 3PX -0.00054 -0.00079 -0.02475 0.02290 0.01704 53 3PY 0.00001 0.00025 0.01303 0.01336 0.00903 54 3PZ -0.00003 0.00003 0.00393 0.00984 -0.00492 55 4XX 0.00001 0.00004 0.00514 0.00391 0.00093 56 4YY 0.00002 -0.00001 0.00549 0.00377 -0.00187 57 4ZZ -0.00004 -0.00014 -0.00667 -0.01556 0.00583 58 4XY -0.00006 -0.00003 -0.00456 0.00444 -0.00155 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49 2PY 0.79689 50 2PZ 0.97822 51 3S 0.83760 52 3PX 0.33234 53 3PY 0.37882 54 3PZ 0.70991 55 4XX 0.00753 56 4YY 0.01094 57 4ZZ -0.02478 58 4XY 0.01334 59 4XZ 0.00453 60 4YZ 0.00230 61 5 C 1S 1.99203 62 2S 0.68756 63 2PX 0.61640 64 2PY 0.73416 65 2PZ 0.73465 66 3S 0.53441 67 3PX 0.16869 68 3PY 0.28772 69 3PZ 0.31524 70 4XX 0.00400 71 4YY 0.00260 72 4ZZ 0.00638 73 4XY 0.00848 74 4XZ 0.01138 75 4YZ 0.00797 76 6 C 1S 1.99211 77 2S 0.67907 78 2PX 0.71207 79 2PY 0.68689 80 2PZ 0.71325 81 3S 0.60168 82 3PX 0.30356 83 3PY 0.24189 84 3PZ 0.32056 85 4XX 0.00709 86 4YY -0.00502 87 4ZZ 0.00772 88 4XY 0.00695 89 4XZ 0.00308 90 4YZ 0.00577 91 7 H 1S 0.52391 92 2S 0.30721 93 8 H 1S 0.52525 94 2S 0.30325 95 9 H 1S 0.53366 96 2S 0.31605 97 10 H 1S 0.53319 98 2S 0.32200 99 11 H 1S 0.50462 100 2S 0.17044 101 12 H 1S 0.52983 102 2S 0.32728 103 13 H 1S 0.52900 104 2S 0.32303 105 14 H 1S 0.52981 106 2S 0.32540 107 15 O 1S 1.99245 108 2S 0.89939 109 2PX 0.90230 110 2PY 1.10907 111 2PZ 0.86732 112 3S 1.04803 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0.000892 -0.038869 0.374373 14 H -0.031252 0.004775 0.000276 0.003724 -0.032890 0.369256 15 O 0.003073 -0.080300 0.596252 -0.094295 0.003401 -0.000103 16 H 0.367937 -0.025401 0.002397 -0.000120 0.005044 -0.031738 7 8 9 10 11 12 1 C -0.034106 -0.030612 0.006104 -0.009493 -0.000614 0.376150 2 C 0.361359 0.359187 -0.000737 0.001113 0.009419 -0.039744 3 C -0.027456 -0.025187 0.001720 -0.001703 -0.009734 -0.001931 4 N 0.000868 0.003949 -0.039443 -0.049598 0.280948 -0.000538 5 C -0.000002 0.000013 0.377058 0.371427 -0.027997 -0.004044 6 C -0.003855 0.004695 -0.027270 -0.037032 0.004008 -0.042673 7 H 0.557959 -0.025919 0.000047 -0.000008 -0.000251 0.005163 8 H -0.025919 0.545291 0.000003 0.000086 -0.000207 -0.003934 9 H 0.000047 0.000003 0.592779 -0.048114 -0.004057 -0.000001 10 H -0.000008 0.000086 -0.048114 0.620343 -0.000325 0.004893 11 H -0.000251 -0.000207 -0.004057 -0.000325 0.414922 -0.000104 12 H 0.005163 -0.003934 -0.000001 0.004893 -0.000104 0.597616 13 H 0.003872 0.000091 -0.006801 0.006124 -0.000117 0.005842 14 H -0.000070 -0.000134 -0.001347 -0.002384 -0.000122 -0.003004 15 O -0.000343 0.002636 -0.000070 0.000024 0.009261 0.000068 16 H -0.006145 -0.001455 -0.000155 -0.000167 0.000025 -0.036651 13 14 15 16 1 C -0.045040 -0.031252 0.003073 0.367937 2 C -0.002401 0.004775 -0.080300 -0.025401 3 C -0.000337 0.000276 0.596252 0.002397 4 N 0.000892 0.003724 -0.094295 -0.000120 5 C -0.038869 -0.032890 0.003401 0.005044 6 C 0.374373 0.369256 -0.000103 -0.031738 7 H 0.003872 -0.000070 -0.000343 -0.006145 8 H 0.000091 -0.000134 0.002636 -0.001455 9 H -0.006801 -0.001347 -0.000070 -0.000155 10 H 0.006124 -0.002384 0.000024 -0.000167 11 H -0.000117 -0.000122 0.009261 0.000025 12 H 0.005842 -0.003004 0.000068 -0.036651 13 H 0.590473 -0.032137 -0.000045 -0.003892 14 H -0.032137 0.583727 0.000002 -0.003210 15 O -0.000045 0.000002 8.077015 -0.000066 16 H -0.003892 -0.003210 -0.000066 0.590143 Mulliken atomic charges: 1 1 C -0.273974 2 C -0.351398 3 C 0.580575 4 N -0.589886 5 C -0.111669 6 C -0.276674 7 H 0.168887 8 H 0.171495 9 H 0.150286 10 H 0.144813 11 H 0.324945 12 H 0.142891 13 H 0.147972 14 H 0.144791 15 O -0.516507 16 H 0.143452 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012369 2 C -0.011015 3 C 0.580575 4 N -0.264941 5 C 0.183430 6 C 0.016090 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.516507 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.116169 2 C 0.009461 3 C 1.024611 4 N -0.668722 5 C 0.416640 6 C 0.093782 7 H -0.019880 8 H -0.008079 9 H -0.058461 10 H -0.094166 11 H 0.161278 12 H -0.045590 13 H -0.037889 14 H -0.036092 15 O -0.806514 16 H -0.046548 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024032 2 C -0.018498 3 C 1.024611 4 N -0.507444 5 C 0.264013 6 C 0.019801 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.806514 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9180 Y= -0.6706 Z= 0.1189 Tot= 3.9767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3301 YY= -37.3325 ZZ= -41.8744 XY= 0.2483 XZ= -0.0455 YZ= -0.5749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8178 YY= 6.1798 ZZ= 1.6379 XY= 0.2483 XZ= -0.0455 YZ= -0.5749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2570 YYY= -10.3719 ZZZ= -0.1626 XYY= -5.7646 XXY= -2.8251 XXZ= 0.1075 XZZ= -2.7322 YZZ= 0.3402 YYZ= 0.2629 XYZ= 0.0439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.2536 YYYY= -303.7799 ZZZZ= -76.8117 XXXY= 1.9107 XXXZ= 1.0884 YYYX= 7.8122 YYYZ= -0.1221 ZZZX= 0.1898 ZZZY= -1.6373 XXYY= -136.4205 XXZZ= -100.7693 YYZZ= -68.0384 XXYZ= -0.0345 YYXZ= -2.5526 ZZXY= -0.9293 N-N= 3.126270276909D+02 E-N=-1.383597247740D+03 KE= 3.228699215977D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09729 29.02679 2 (A)--O -14.35265 21.95568 3 (A)--O -10.27700 15.88649 4 (A)--O -10.23217 15.88615 5 (A)--O -10.19812 15.88456 6 (A)--O -10.19485 15.88508 7 (A)--O -10.19009 15.88406 8 (A)--O -1.01845 2.45069 9 (A)--O -0.91721 2.00665 10 (A)--O -0.80284 1.43775 11 (A)--O -0.74797 1.56546 12 (A)--O -0.65785 1.44291 13 (A)--O -0.61855 1.50719 14 (A)--O -0.55514 1.28711 15 (A)--O -0.50569 1.29599 16 (A)--O -0.47242 1.19965 17 (A)--O -0.45086 1.30345 18 (A)--O -0.44122 1.27058 19 (A)--O -0.42857 1.29004 20 (A)--O -0.41626 1.28645 21 (A)--O -0.39471 1.90901 22 (A)--O -0.35275 1.28643 23 (A)--O -0.34771 1.46144 24 (A)--O -0.33952 1.38182 25 (A)--O -0.33677 1.37830 26 (A)--O -0.24367 1.96976 27 (A)--O -0.23478 2.29547 28 (A)--V 0.03233 1.80094 29 (A)--V 0.07672 1.01107 30 (A)--V 0.11325 0.94857 31 (A)--V 0.11498 1.08035 32 (A)--V 0.12509 1.11384 33 (A)--V 0.15618 1.05960 34 (A)--V 0.15977 1.08765 35 (A)--V 0.16277 1.24644 36 (A)--V 0.17597 1.20696 37 (A)--V 0.18569 1.25161 38 (A)--V 0.19608 1.60430 39 (A)--V 0.21385 1.66380 40 (A)--V 0.23271 1.58791 41 (A)--V 0.25182 1.55611 42 (A)--V 0.27578 1.95777 43 (A)--V 0.33866 1.66438 44 (A)--V 0.41265 2.29554 45 (A)--V 0.49959 1.93192 46 (A)--V 0.51105 1.81952 47 (A)--V 0.51793 2.01672 48 (A)--V 0.53911 1.80882 49 (A)--V 0.55803 1.82482 50 (A)--V 0.60452 2.35946 51 (A)--V 0.62200 2.53756 52 (A)--V 0.63540 2.33759 53 (A)--V 0.65523 2.43939 54 (A)--V 0.67524 2.22763 55 (A)--V 0.69399 3.06152 56 (A)--V 0.71322 2.72357 57 (A)--V 0.74246 2.42059 58 (A)--V 0.77870 2.61425 59 (A)--V 0.79787 2.70498 60 (A)--V 0.82104 2.61947 61 (A)--V 0.83966 2.69548 62 (A)--V 0.86363 2.64412 63 (A)--V 0.86834 2.53610 64 (A)--V 0.88314 2.64568 65 (A)--V 0.89650 2.62426 66 (A)--V 0.92061 2.63290 67 (A)--V 0.93233 2.56671 68 (A)--V 0.94107 2.68262 69 (A)--V 0.95018 2.60066 70 (A)--V 0.95431 2.52193 71 (A)--V 1.02139 2.46803 72 (A)--V 1.05530 2.16543 73 (A)--V 1.07494 3.01169 74 (A)--V 1.11669 2.97509 75 (A)--V 1.14925 2.44668 76 (A)--V 1.29463 2.66418 77 (A)--V 1.32349 2.54977 78 (A)--V 1.38593 2.51138 79 (A)--V 1.42640 2.58254 80 (A)--V 1.45403 2.54818 81 (A)--V 1.50925 2.62192 82 (A)--V 1.55811 2.92822 83 (A)--V 1.62344 2.67682 84 (A)--V 1.65681 2.97716 85 (A)--V 1.73959 2.94188 86 (A)--V 1.75306 3.12362 87 (A)--V 1.80029 2.98663 88 (A)--V 1.81459 2.98766 89 (A)--V 1.84507 3.16385 90 (A)--V 1.86311 3.35523 91 (A)--V 1.89186 3.02970 92 (A)--V 1.91193 3.16043 93 (A)--V 1.93506 3.27091 94 (A)--V 1.96465 3.31682 95 (A)--V 1.99285 3.39803 96 (A)--V 2.00048 3.29222 97 (A)--V 2.04512 3.40395 98 (A)--V 2.11219 3.63365 99 (A)--V 2.16336 3.54884 100 (A)--V 2.18939 3.70879 101 (A)--V 2.24288 3.65409 102 (A)--V 2.28387 3.67935 103 (A)--V 2.34496 3.77197 104 (A)--V 2.36255 3.78932 105 (A)--V 2.39013 3.77922 106 (A)--V 2.40125 3.83132 107 (A)--V 2.48291 3.95829 108 (A)--V 2.54415 4.10422 109 (A)--V 2.57915 4.16044 110 (A)--V 2.63102 4.26306 111 (A)--V 2.65046 4.05017 112 (A)--V 2.70782 4.32741 113 (A)--V 2.71555 4.40945 114 (A)--V 2.93987 4.80804 115 (A)--V 3.02069 5.03920 116 (A)--V 3.12589 4.83573 117 (A)--V 3.91359 10.26462 118 (A)--V 4.03531 10.31603 119 (A)--V 4.15868 10.27427 120 (A)--V 4.27455 10.53291 121 (A)--V 4.41438 10.58634 122 (A)--V 4.50174 10.50742 123 (A)--V 4.59974 10.71380 Total kinetic energy from orbitals= 3.228699215977D+02 Exact polarizability: 68.397 -3.301 61.779 0.203 -0.613 45.750 Approx polarizability: 98.498 -7.211 82.570 0.001 -0.751 67.748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005606 0.000007618 -0.000027800 2 6 -0.000014304 -0.000004169 0.000008863 3 6 0.000026419 0.000011601 0.000005807 4 7 -0.000040835 -0.000042852 0.000020441 5 6 0.000009817 0.000017186 -0.000013160 6 6 0.000005623 0.000001123 -0.000007444 7 1 -0.000003502 -0.000013205 -0.000010827 8 1 -0.000017217 -0.000008942 -0.000001959 9 1 0.000004473 0.000007928 0.000010012 10 1 0.000003452 0.000005463 0.000005237 11 1 0.000011993 0.000016733 0.000021546 12 1 0.000005135 -0.000000540 0.000001960 13 1 0.000011792 0.000000068 -0.000004433 14 1 0.000007950 0.000005045 -0.000004675 15 8 -0.000011836 -0.000001223 -0.000005726 16 1 0.000006648 -0.000001835 0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042852 RMS 0.000013659 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) 0.000008( 17) -0.000028( 33) 2 C -0.000014( 2) -0.000004( 18) 0.000009( 34) 3 C 0.000026( 3) 0.000012( 19) 0.000006( 35) 4 N -0.000041( 4) -0.000043( 20) 0.000020( 36) 5 C 0.000010( 5) 0.000017( 21) -0.000013( 37) 6 C 0.000006( 6) 0.000001( 22) -0.000007( 38) 7 H -0.000004( 7) -0.000013( 23) -0.000011( 39) 8 H -0.000017( 8) -0.000009( 24) -0.000002( 40) 9 H 0.000004( 9) 0.000008( 25) 0.000010( 41) 10 H 0.000003( 10) 0.000005( 26) 0.000005( 42) 11 H 0.000012( 11) 0.000017( 27) 0.000022( 43) 12 H 0.000005( 12) -0.000001( 28) 0.000002( 44) 13 H 0.000012( 13) 0.000000( 29) -0.000004( 45) 14 H 0.000008( 14) 0.000005( 30) -0.000005( 46) 15 O -0.000012( 15) -0.000001( 31) -0.000006( 47) 16 H 0.000007( 16) -0.000002( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000042852 RMS 0.000013659 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6270276909 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) = -325.943353845 A.U. after 10 cycles Convg = 0.2783D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09454 -14.35155 -10.27491 -10.23488 -10.20250 Alpha occ. eigenvalues -- -10.19778 -10.18962 -1.01579 -0.91668 -0.80491 Alpha occ. eigenvalues -- -0.74920 -0.65914 -0.62009 -0.55592 -0.50732 Alpha occ. eigenvalues -- -0.47389 -0.45171 -0.44220 -0.42973 -0.41707 Alpha occ. eigenvalues -- -0.39342 -0.35498 -0.34934 -0.34153 -0.33649 Alpha occ. eigenvalues -- -0.24216 -0.23199 Alpha virt. eigenvalues -- 0.03378 0.07442 0.11052 0.11424 0.12286 Alpha virt. eigenvalues -- 0.15118 0.15706 0.16064 0.17292 0.18505 Alpha virt. eigenvalues -- 0.19404 0.21257 0.23060 0.24958 0.27514 Alpha virt. eigenvalues -- 0.34016 0.41334 0.49808 0.50873 0.51637 Alpha virt. eigenvalues -- 0.53618 0.55631 0.60483 0.62019 0.63404 Alpha virt. eigenvalues -- 0.65424 0.67505 0.69473 0.71252 0.74238 Alpha virt. eigenvalues -- 0.77834 0.79636 0.81842 0.83872 0.86081 Alpha virt. eigenvalues -- 0.87025 0.88263 0.89730 0.91762 0.93066 Alpha virt. eigenvalues -- 0.93713 0.94973 0.95423 1.02185 1.05346 Alpha virt. eigenvalues -- 1.07768 1.12008 1.14870 1.29431 1.32382 Alpha virt. eigenvalues -- 1.38621 1.42612 1.45391 1.50770 1.55782 Alpha virt. eigenvalues -- 1.62083 1.65691 1.73962 1.75235 1.80038 Alpha virt. eigenvalues -- 1.81587 1.84521 1.86173 1.89346 1.91124 Alpha virt. eigenvalues -- 1.93368 1.96480 1.99168 2.00081 2.04426 Alpha virt. eigenvalues -- 2.11142 2.16253 2.18894 2.24146 2.28353 Alpha virt. eigenvalues -- 2.34336 2.35947 2.38873 2.40057 2.48337 Alpha virt. eigenvalues -- 2.54192 2.57949 2.63030 2.65264 2.70504 Alpha virt. eigenvalues -- 2.71544 2.94200 3.02321 3.12770 3.91424 Alpha virt. eigenvalues -- 4.03834 4.15689 4.27325 4.41310 4.49867 Alpha virt. eigenvalues -- 4.60075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073676 0.291289 -0.015853 0.005221 -0.049832 0.369418 2 C 0.291289 5.301533 0.340557 -0.126048 -0.005176 -0.040079 3 C -0.015853 0.340557 4.291744 0.290965 -0.011968 -0.013715 4 N 0.005221 -0.126048 0.290965 7.105401 0.249530 -0.041550 5 C -0.049832 -0.005176 -0.011968 0.249530 4.894430 0.380665 6 C 0.369418 -0.040079 -0.013715 -0.041550 0.380665 5.015767 7 H -0.034688 0.361885 -0.027161 0.000994 -0.000003 -0.003967 8 H -0.030611 0.360060 -0.024515 0.003912 0.000011 0.004679 9 H 0.006179 -0.000766 0.001662 -0.039593 0.376156 -0.027368 10 H -0.009711 0.001131 -0.001652 -0.049749 0.370090 -0.037470 11 H -0.000603 0.009393 -0.008979 0.281360 -0.027894 0.003979 12 H 0.375722 -0.039236 -0.001909 -0.000504 -0.004077 -0.042947 13 H -0.044899 -0.002246 -0.000392 0.001052 -0.038532 0.373719 14 H -0.031832 0.004839 0.000272 0.003790 -0.033418 0.366550 15 O 0.003091 -0.079879 0.597366 -0.093898 0.003452 -0.000101 16 H 0.366646 -0.025288 0.002361 -0.000138 0.005083 -0.032265 7 8 9 10 11 12 1 C -0.034688 -0.030611 0.006179 -0.009711 -0.000603 0.375722 2 C 0.361885 0.360060 -0.000766 0.001131 0.009393 -0.039236 3 C -0.027161 -0.024515 0.001662 -0.001652 -0.008979 -0.001909 4 N 0.000994 0.003912 -0.039593 -0.049749 0.281360 -0.000504 5 C -0.000003 0.000011 0.376156 0.370090 -0.027894 -0.004077 6 C -0.003967 0.004679 -0.027368 -0.037470 0.003979 -0.042947 7 H 0.556231 -0.025363 0.000048 -0.000009 -0.000247 0.005156 8 H -0.025363 0.538467 0.000003 0.000087 -0.000202 -0.003908 9 H 0.000048 0.000003 0.598982 -0.049246 -0.004042 -0.000002 10 H -0.000009 0.000087 -0.049246 0.626490 -0.000305 0.004914 11 H -0.000247 -0.000202 -0.004042 -0.000305 0.410209 -0.000102 12 H 0.005156 -0.003908 -0.000002 0.004914 -0.000102 0.599394 13 H 0.003863 0.000090 -0.006939 0.006205 -0.000114 0.005880 14 H -0.000071 -0.000135 -0.001364 -0.002336 -0.000122 -0.003036 15 O -0.000421 0.002601 -0.000071 0.000026 0.009222 0.000069 16 H -0.006169 -0.001469 -0.000158 -0.000170 0.000025 -0.037297 13 14 15 16 1 C -0.044899 -0.031832 0.003091 0.366646 2 C -0.002246 0.004839 -0.079879 -0.025288 3 C -0.000392 0.000272 0.597366 0.002361 4 N 0.001052 0.003790 -0.093898 -0.000138 5 C -0.038532 -0.033418 0.003452 0.005083 6 C 0.373719 0.366550 -0.000101 -0.032265 7 H 0.003863 -0.000071 -0.000421 -0.006169 8 H 0.000090 -0.000135 0.002601 -0.001469 9 H -0.006939 -0.001364 -0.000071 -0.000158 10 H 0.006205 -0.002336 0.000026 -0.000170 11 H -0.000114 -0.000122 0.009222 0.000025 12 H 0.005880 -0.003036 0.000069 -0.037297 13 H 0.592397 -0.033150 -0.000046 -0.003940 14 H -0.033150 0.598566 0.000002 -0.003246 15 O -0.000046 0.000002 8.064973 -0.000067 16 H -0.003940 -0.003246 -0.000067 0.597714 Mulliken atomic charges: 1 1 C -0.273214 2 C -0.351969 3 C 0.581217 4 N -0.590746 5 C -0.108518 6 C -0.275315 7 H 0.169921 8 H 0.176295 9 H 0.146520 10 H 0.141703 11 H 0.328421 12 H 0.141884 13 H 0.147053 14 H 0.134691 15 O -0.506320 16 H 0.138378 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007048 2 C -0.005753 3 C 0.581217 4 N -0.262325 5 C 0.179704 6 C 0.006428 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.506320 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.117680 2 C 0.007317 3 C 1.023522 4 N -0.672152 5 C 0.420916 6 C 0.096907 7 H -0.018750 8 H -0.003728 9 H -0.062698 10 H -0.098465 11 H 0.165356 12 H -0.046916 13 H -0.039404 14 H -0.045343 15 O -0.792710 16 H -0.051533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019232 2 C -0.015161 3 C 1.023522 4 N -0.506796 5 C 0.259753 6 C 0.012160 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.792710 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.9582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5889 Y= -0.6548 Z= 0.1178 Tot= 3.6501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4047 YY= -37.3775 ZZ= -41.9066 XY= 0.2357 XZ= -0.0575 YZ= -0.5705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8418 YY= 6.1855 ZZ= 1.6563 XY= 0.2357 XZ= -0.0575 YZ= -0.5705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8610 YYY= -10.3199 ZZZ= -0.1930 XYY= -6.3372 XXY= -2.8143 XXZ= 0.1036 XZZ= -2.9499 YZZ= 0.3902 YYZ= 0.2895 XYZ= 0.0413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -595.3801 YYYY= -304.0865 ZZZZ= -76.9633 XXXY= 1.9213 XXXZ= 1.0688 YYYX= 7.6711 YYYZ= -0.1074 ZZZX= 0.1565 ZZZY= -1.6202 XXYY= -136.8474 XXZZ= -100.9368 YYZZ= -68.1032 XXYZ= -0.0335 YYXZ= -2.5951 ZZXY= -0.9225 N-N= 3.126270276909D+02 E-N=-1.383562466429D+03 KE= 3.228683285546D+02 Exact polarizability: 68.618 -3.269 61.751 0.236 -0.620 45.796 Approx polarizability: 98.971 -7.116 82.457 0.054 -0.759 67.819 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178884 -0.000031619 -0.000029010 2 6 -0.000082806 0.000244478 -0.000121397 3 6 -0.003004581 0.000809550 0.000230017 4 7 0.001476017 -0.001096521 -0.000238759 5 6 -0.001253713 0.000095952 -0.000029902 6 6 -0.000165421 0.000011579 0.000028364 7 1 -0.000003907 0.000022269 0.000059092 8 1 0.000079234 -0.000069398 -0.000068026 9 1 0.000073044 -0.000147488 -0.000055051 10 1 0.000223464 0.000003727 0.000198821 11 1 -0.000140060 -0.000035666 0.000003560 12 1 0.000006134 -0.000063540 0.000060796 13 1 -0.000101695 0.000004371 -0.000036645 14 1 0.000346087 -0.000056155 0.000107262 15 8 0.002635111 0.000137358 -0.000058810 16 1 0.000091974 0.000171103 -0.000050312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004581 RMS 0.000680376 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6270276909 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) = -325.949179434 A.U. after 10 cycles Convg = 0.2698D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10009 -14.35378 -10.27909 -10.22946 -10.19376 Alpha occ. eigenvalues -- -10.19194 -10.19056 -1.02114 -0.91779 -0.80084 Alpha occ. eigenvalues -- -0.74674 -0.65656 -0.61710 -0.55434 -0.50414 Alpha occ. eigenvalues -- -0.47111 -0.45019 -0.44050 -0.42712 -0.41554 Alpha occ. eigenvalues -- -0.39603 -0.35079 -0.34591 -0.33763 -0.33647 Alpha occ. eigenvalues -- -0.24520 -0.23752 Alpha virt. eigenvalues -- 0.03077 0.07853 0.11424 0.11719 0.12728 Alpha virt. eigenvalues -- 0.16105 0.16226 0.16546 0.17878 0.18663 Alpha virt. eigenvalues -- 0.19824 0.21523 0.23474 0.25415 0.27653 Alpha virt. eigenvalues -- 0.33718 0.41194 0.50098 0.51319 0.51963 Alpha virt. eigenvalues -- 0.54198 0.55976 0.60414 0.62361 0.63694 Alpha virt. eigenvalues -- 0.65608 0.67536 0.69322 0.71422 0.74253 Alpha virt. eigenvalues -- 0.77909 0.79931 0.82358 0.84022 0.86591 Alpha virt. eigenvalues -- 0.86652 0.88384 0.89609 0.92362 0.93316 Alpha virt. eigenvalues -- 0.94525 0.95126 0.95463 1.02083 1.05711 Alpha virt. eigenvalues -- 1.07229 1.11334 1.14988 1.29491 1.32317 Alpha virt. eigenvalues -- 1.38558 1.42660 1.45425 1.51078 1.55839 Alpha virt. eigenvalues -- 1.62606 1.65670 1.73948 1.75374 1.79982 Alpha virt. eigenvalues -- 1.81359 1.84499 1.86440 1.89016 1.91271 Alpha virt. eigenvalues -- 1.93649 1.96451 1.99352 2.00066 2.04602 Alpha virt. eigenvalues -- 2.11295 2.16417 2.18986 2.24428 2.28420 Alpha virt. eigenvalues -- 2.34653 2.36560 2.39152 2.40199 2.48246 Alpha virt. eigenvalues -- 2.54635 2.57880 2.63165 2.64834 2.71045 Alpha virt. eigenvalues -- 2.71586 2.93767 3.01824 3.12408 3.91292 Alpha virt. eigenvalues -- 4.03225 4.16040 4.27587 4.41565 4.50480 Alpha virt. eigenvalues -- 4.59876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066757 0.294775 -0.016717 0.004567 -0.049826 0.370293 2 C 0.294775 5.295799 0.344116 -0.122439 -0.005832 -0.040218 3 C -0.016717 0.344116 4.288307 0.299755 -0.012422 -0.014254 4 N 0.004567 -0.122439 0.299755 7.098666 0.243628 -0.040780 5 C -0.049826 -0.005832 -0.012422 0.243628 4.904092 0.379961 6 C 0.370293 -0.040218 -0.014254 -0.040780 0.379961 5.008762 7 H -0.033523 0.360822 -0.027760 0.000741 -0.000002 -0.003743 8 H -0.030606 0.358251 -0.025875 0.003986 0.000016 0.004711 9 H 0.006031 -0.000710 0.001778 -0.039288 0.377897 -0.027162 10 H -0.009286 0.001095 -0.001752 -0.049442 0.372673 -0.036601 11 H -0.000626 0.009444 -0.010512 0.280500 -0.028098 0.004037 12 H 0.376558 -0.040247 -0.001952 -0.000571 -0.004018 -0.042397 13 H -0.045191 -0.002550 -0.000284 0.000737 -0.039205 0.375018 14 H -0.030677 0.004711 0.000281 0.003657 -0.032362 0.371667 15 O 0.003054 -0.080704 0.594974 -0.094683 0.003351 -0.000106 16 H 0.369138 -0.025499 0.002430 -0.000102 0.005007 -0.031216 7 8 9 10 11 12 1 C -0.033523 -0.030606 0.006031 -0.009286 -0.000626 0.376558 2 C 0.360822 0.358251 -0.000710 0.001095 0.009444 -0.040247 3 C -0.027760 -0.025875 0.001778 -0.001752 -0.010512 -0.001952 4 N 0.000741 0.003986 -0.039288 -0.049442 0.280500 -0.000571 5 C -0.000002 0.000016 0.377897 0.372673 -0.028098 -0.004018 6 C -0.003743 0.004711 -0.027162 -0.036601 0.004037 -0.042397 7 H 0.559705 -0.026484 0.000046 -0.000006 -0.000255 0.005171 8 H -0.026484 0.552220 0.000003 0.000085 -0.000211 -0.003959 9 H 0.000046 0.000003 0.586667 -0.047013 -0.004073 0.000000 10 H -0.000006 0.000085 -0.047013 0.614318 -0.000345 0.004874 11 H -0.000255 -0.000211 -0.004073 -0.000345 0.419708 -0.000105 12 H 0.005171 -0.003959 0.000000 0.004874 -0.000105 0.595849 13 H 0.003883 0.000091 -0.006669 0.006045 -0.000120 0.005806 14 H -0.000070 -0.000133 -0.001334 -0.002424 -0.000122 -0.002971 15 O -0.000265 0.002669 -0.000069 0.000022 0.009296 0.000066 16 H -0.006122 -0.001441 -0.000151 -0.000165 0.000025 -0.036015 13 14 15 16 1 C -0.045191 -0.030677 0.003054 0.369138 2 C -0.002550 0.004711 -0.080704 -0.025499 3 C -0.000284 0.000281 0.594974 0.002430 4 N 0.000737 0.003657 -0.094683 -0.000102 5 C -0.039205 -0.032362 0.003351 0.005007 6 C 0.375018 0.371667 -0.000106 -0.031216 7 H 0.003883 -0.000070 -0.000265 -0.006122 8 H 0.000091 -0.000133 0.002669 -0.001441 9 H -0.006669 -0.001334 -0.000069 -0.000151 10 H 0.006045 -0.002424 0.000022 -0.000165 11 H -0.000120 -0.000122 0.009296 0.000025 12 H 0.005806 -0.002971 0.000066 -0.036015 13 H 0.588558 -0.031134 -0.000045 -0.003846 14 H -0.031134 0.569293 0.000002 -0.003175 15 O -0.000045 0.000002 8.089159 -0.000066 16 H -0.003846 -0.003175 -0.000066 0.582692 Mulliken atomic charges: 1 1 C -0.274721 2 C -0.350815 3 C 0.579888 4 N -0.588933 5 C -0.114859 6 C -0.277973 7 H 0.167861 8 H 0.166675 9 H 0.154046 10 H 0.147920 11 H 0.321457 12 H 0.143911 13 H 0.148904 14 H 0.154789 15 O -0.526656 16 H 0.148506 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017695 2 C -0.016278 3 C 0.579888 4 N -0.267476 5 C 0.187107 6 C 0.025720 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.526656 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.114574 2 C 0.011514 3 C 1.025838 4 N -0.665182 5 C 0.412292 6 C 0.090745 7 H -0.020996 8 H -0.012466 9 H -0.054226 10 H -0.089894 11 H 0.157184 12 H -0.044241 13 H -0.036328 14 H -0.026929 15 O -0.820323 16 H -0.041563 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028770 2 C -0.021947 3 C 1.025838 4 N -0.507997 5 C 0.268172 6 C 0.027487 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.820323 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.7357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2460 Y= -0.6865 Z= 0.1198 Tot= 4.3028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2583 YY= -37.2885 ZZ= -41.8426 XY= 0.2612 XZ= -0.0337 YZ= -0.5793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7952 YY= 6.1746 ZZ= 1.6205 XY= 0.2612 XZ= -0.0337 YZ= -0.5793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6396 YYY= -10.4246 ZZZ= -0.1328 XYY= -5.1937 XXY= -2.8359 XXZ= 0.1106 XZZ= -2.5153 YZZ= 0.2903 YYZ= 0.2360 XYZ= 0.0467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.1749 YYYY= -303.4854 ZZZZ= -76.6619 XXXY= 1.9014 XXXZ= 1.1058 YYYX= 7.9535 YYYZ= -0.1371 ZZZX= 0.2222 ZZZY= -1.6538 XXYY= -136.0011 XXZZ= -100.6048 YYZZ= -67.9752 XXYZ= -0.0353 YYXZ= -2.5098 ZZXY= -0.9352 N-N= 3.126270276909D+02 E-N=-1.383631656497D+03 KE= 3.228715255818D+02 Exact polarizability: 68.190 -3.333 61.807 0.171 -0.607 45.701 Approx polarizability: 98.059 -7.309 82.694 -0.048 -0.743 67.680 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236399 0.000040379 0.000062618 2 6 0.000067997 -0.000219930 0.000096992 3 6 0.002997259 -0.000849337 -0.000199164 4 7 -0.001473986 0.001164552 0.000128144 5 6 0.001263193 -0.000110433 0.000072278 6 6 0.000154704 -0.000019661 -0.000028782 7 1 0.000033039 -0.000021889 -0.000082241 8 1 -0.000076701 0.000104108 0.000050134 9 1 -0.000088769 0.000138808 0.000062920 10 1 -0.000228055 -0.000008225 -0.000181560 11 1 0.000076875 0.000013539 0.000020582 12 1 -0.000010257 0.000053158 -0.000058793 13 1 0.000111401 -0.000027819 0.000042199 14 1 -0.000304304 0.000040422 -0.000087134 15 8 -0.002673549 -0.000119600 0.000055866 16 1 -0.000085244 -0.000178071 0.000045941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002997259 RMS 0.000685135 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6270276909 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) = -325.946753371 A.U. after 9 cycles Convg = 0.6853D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09685 -14.35079 -10.27684 -10.22946 -10.19825 Alpha occ. eigenvalues -- -10.19771 -10.19305 -1.01793 -0.91564 -0.80413 Alpha occ. eigenvalues -- -0.74799 -0.65821 -0.61880 -0.55500 -0.50448 Alpha occ. eigenvalues -- -0.47215 -0.45083 -0.44253 -0.42952 -0.41654 Alpha occ. eigenvalues -- -0.39456 -0.35275 -0.34877 -0.34054 -0.33820 Alpha occ. eigenvalues -- -0.24221 -0.23452 Alpha virt. eigenvalues -- 0.03206 0.07784 0.11251 0.11683 0.12544 Alpha virt. eigenvalues -- 0.15549 0.15624 0.16334 0.17729 0.18282 Alpha virt. eigenvalues -- 0.19701 0.21381 0.23155 0.25048 0.27446 Alpha virt. eigenvalues -- 0.33877 0.41248 0.49956 0.51138 0.51833 Alpha virt. eigenvalues -- 0.53867 0.55665 0.60312 0.62171 0.63628 Alpha virt. eigenvalues -- 0.65382 0.67467 0.69368 0.71296 0.74307 Alpha virt. eigenvalues -- 0.77779 0.79851 0.82310 0.83810 0.86312 Alpha virt. eigenvalues -- 0.86763 0.88261 0.89839 0.92054 0.93263 Alpha virt. eigenvalues -- 0.93865 0.94952 0.95342 1.02084 1.05574 Alpha virt. eigenvalues -- 1.07499 1.11675 1.14951 1.29455 1.32446 Alpha virt. eigenvalues -- 1.38642 1.42554 1.45475 1.50863 1.55861 Alpha virt. eigenvalues -- 1.62261 1.65666 1.73951 1.75280 1.80027 Alpha virt. eigenvalues -- 1.81466 1.84443 1.86298 1.89190 1.91159 Alpha virt. eigenvalues -- 1.93405 1.96497 1.99208 2.00070 2.04486 Alpha virt. eigenvalues -- 2.11242 2.16313 2.19040 2.24242 2.28321 Alpha virt. eigenvalues -- 2.34510 2.36231 2.38954 2.40047 2.48276 Alpha virt. eigenvalues -- 2.54351 2.57888 2.63133 2.65071 2.70804 Alpha virt. eigenvalues -- 2.71521 2.94050 3.02077 3.12642 3.91549 Alpha virt. eigenvalues -- 4.03552 4.15713 4.27465 4.41388 4.50203 Alpha virt. eigenvalues -- 4.59844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073644 0.291868 -0.015947 0.005076 -0.049737 0.369708 2 C 0.291868 5.305388 0.339967 -0.125088 -0.005453 -0.040036 3 C -0.015947 0.339967 4.286487 0.299772 -0.012167 -0.014049 4 N 0.005076 -0.125088 0.299772 7.094441 0.246606 -0.041128 5 C -0.049737 -0.005453 -0.012167 0.246606 4.895708 0.380741 6 C 0.369708 -0.040036 -0.014049 -0.041128 0.380741 5.011749 7 H -0.034044 0.360468 -0.027269 0.000854 -0.000013 -0.003842 8 H -0.030850 0.357290 -0.025117 0.003971 0.000002 0.004737 9 H 0.006076 -0.000730 0.001752 -0.038907 0.378990 -0.027262 10 H -0.009706 0.001136 -0.001694 -0.049243 0.372252 -0.037262 11 H -0.000597 0.009290 -0.010131 0.283351 -0.027701 0.003994 12 H 0.375734 -0.039704 -0.001970 -0.000540 -0.003936 -0.042085 13 H -0.045698 -0.002406 -0.000332 0.000958 -0.038559 0.374425 14 H -0.031586 0.004812 0.000266 0.003694 -0.032459 0.369515 15 O 0.003052 -0.080521 0.596400 -0.094203 0.003397 -0.000104 16 H 0.365606 -0.025885 0.002406 -0.000125 0.005080 -0.032019 7 8 9 10 11 12 1 C -0.034044 -0.030850 0.006076 -0.009706 -0.000597 0.375734 2 C 0.360468 0.357290 -0.000730 0.001136 0.009290 -0.039704 3 C -0.027269 -0.025117 0.001752 -0.001694 -0.010131 -0.001970 4 N 0.000854 0.003971 -0.038907 -0.049243 0.283351 -0.000540 5 C -0.000013 0.000002 0.378990 0.372252 -0.027701 -0.003936 6 C -0.003842 0.004737 -0.027262 -0.037262 0.003994 -0.042085 7 H 0.563307 -0.026919 0.000047 -0.000010 -0.000245 0.005217 8 H -0.026919 0.555274 0.000003 0.000089 -0.000205 -0.003979 9 H 0.000047 0.000003 0.580455 -0.046616 -0.003944 -0.000004 10 H -0.000010 0.000089 -0.046616 0.615010 -0.000325 0.004889 11 H -0.000245 -0.000205 -0.003944 -0.000325 0.406614 -0.000101 12 H 0.005217 -0.003979 -0.000004 0.004889 -0.000101 0.598811 13 H 0.003849 0.000096 -0.006727 0.006080 -0.000113 0.005859 14 H -0.000071 -0.000136 -0.001381 -0.002335 -0.000119 -0.003007 15 O -0.000283 0.002860 -0.000069 0.000023 0.008802 0.000071 16 H -0.006266 -0.001470 -0.000154 -0.000170 0.000025 -0.037624 13 14 15 16 1 C -0.045698 -0.031586 0.003052 0.365606 2 C -0.002406 0.004812 -0.080521 -0.025885 3 C -0.000332 0.000266 0.596400 0.002406 4 N 0.000958 0.003694 -0.094203 -0.000125 5 C -0.038559 -0.032459 0.003397 0.005080 6 C 0.374425 0.369515 -0.000104 -0.032019 7 H 0.003849 -0.000071 -0.000283 -0.006266 8 H 0.000096 -0.000136 0.002860 -0.001470 9 H -0.006727 -0.001381 -0.000069 -0.000154 10 H 0.006080 -0.002335 0.000023 -0.000170 11 H -0.000113 -0.000119 0.008802 0.000025 12 H 0.005859 -0.003007 0.000071 -0.037624 13 H 0.591012 -0.032055 -0.000046 -0.003934 14 H -0.032055 0.582570 0.000002 -0.003226 15 O -0.000046 0.000002 8.077596 -0.000068 16 H -0.003934 -0.003226 -0.000068 0.603034 Mulliken atomic charges: 1 1 C -0.272600 2 C -0.350396 3 C 0.581627 4 N -0.589488 5 C -0.112751 6 C -0.277082 7 H 0.165220 8 H 0.164355 9 H 0.158473 10 H 0.147882 11 H 0.331405 12 H 0.142369 13 H 0.147590 14 H 0.145517 15 O -0.516910 16 H 0.134788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004557 2 C -0.020821 3 C 0.581627 4 N -0.258083 5 C 0.193604 6 C 0.016025 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.516910 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.118569 2 C 0.012270 3 C 1.025227 4 N -0.669093 5 C 0.412326 6 C 0.093459 7 H -0.023728 8 H -0.014374 9 H -0.050175 10 H -0.090296 11 H 0.168662 12 H -0.046693 13 H -0.038122 14 H -0.035338 15 O -0.808066 16 H -0.054628 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017248 2 C -0.025832 3 C 1.025227 4 N -0.500431 5 C 0.271855 6 C 0.019999 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.808066 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9339 Y= -0.9673 Z= 0.1218 Tot= 4.0529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3420 YY= -37.3518 ZZ= -41.8821 XY= 0.1451 XZ= -0.0432 YZ= -0.5741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8167 YY= 6.1735 ZZ= 1.6432 XY= 0.1451 XZ= -0.0432 YZ= -0.5741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.3342 YYY= -12.0897 ZZZ= -0.1220 XYY= -5.7547 XXY= -3.4914 XXZ= 0.1022 XZZ= -2.6878 YZZ= 0.1006 YYZ= 0.2333 XYZ= 0.0704 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.2914 YYYY= -304.0205 ZZZZ= -76.8525 XXXY= 1.3882 XXXZ= 1.0976 YYYX= 7.0638 YYYZ= -0.1338 ZZZX= 0.2060 ZZZY= -1.6473 XXYY= -136.4974 XXZZ= -100.7559 YYZZ= -68.0730 XXYZ= -0.0210 YYXZ= -2.5888 ZZXY= -1.0415 N-N= 3.126270276909D+02 E-N=-1.383591087071D+03 KE= 3.228687343322D+02 Exact polarizability: 68.432 -3.328 61.758 0.196 -0.615 45.756 Approx polarizability: 98.622 -7.306 82.602 -0.012 -0.742 67.759 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037513 -0.000166322 -0.000015049 2 6 0.000177082 0.000275384 -0.000104468 3 6 0.000515630 -0.002381982 0.000135219 4 7 -0.000506559 0.001502901 0.000107947 5 6 0.000300502 -0.000384497 0.000013847 6 6 -0.000041036 -0.000122973 -0.000005670 7 1 0.000084435 -0.000050350 -0.000102490 8 1 -0.000114249 0.000055197 0.000132940 9 1 -0.000093139 0.000228229 0.000185284 10 1 -0.000094514 -0.000038287 -0.000158059 11 1 0.000009809 -0.000270020 -0.000100299 12 1 -0.000041415 -0.000069185 0.000028790 13 1 0.000005702 0.000010442 -0.000020191 14 1 -0.000041387 -0.000041670 0.000005108 15 8 -0.000298215 0.001186170 -0.000028621 16 1 0.000174867 0.000266964 -0.000074288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381982 RMS 0.000473693 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6270276909 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) = -325.945756267 A.U. after 9 cycles Convg = 0.6451D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09775 -14.35454 -10.27717 -10.23490 -10.19802 Alpha occ. eigenvalues -- -10.19200 -10.18714 -1.01898 -0.91881 -0.80165 Alpha occ. eigenvalues -- -0.74796 -0.65753 -0.61830 -0.55531 -0.50703 Alpha occ. eigenvalues -- -0.47291 -0.45081 -0.43994 -0.42759 -0.41601 Alpha occ. eigenvalues -- -0.39486 -0.35281 -0.34667 -0.33838 -0.33519 Alpha occ. eigenvalues -- -0.24520 -0.23499 Alpha virt. eigenvalues -- 0.03253 0.07469 0.11244 0.11424 0.12500 Alpha virt. eigenvalues -- 0.15623 0.16245 0.16355 0.17496 0.18856 Alpha virt. eigenvalues -- 0.19533 0.21418 0.23390 0.25335 0.27710 Alpha virt. eigenvalues -- 0.33853 0.41282 0.49952 0.51062 0.51737 Alpha virt. eigenvalues -- 0.53965 0.55936 0.60599 0.62225 0.63452 Alpha virt. eigenvalues -- 0.65670 0.67582 0.69425 0.71355 0.74183 Alpha virt. eigenvalues -- 0.77960 0.79710 0.81888 0.84103 0.86386 Alpha virt. eigenvalues -- 0.86913 0.88340 0.89520 0.92016 0.93160 Alpha virt. eigenvalues -- 0.94378 0.95008 0.95688 1.02191 1.05488 Alpha virt. eigenvalues -- 1.07489 1.11662 1.14902 1.29469 1.32253 Alpha virt. eigenvalues -- 1.38542 1.42722 1.45331 1.50983 1.55761 Alpha virt. eigenvalues -- 1.62422 1.65698 1.73966 1.75327 1.80029 Alpha virt. eigenvalues -- 1.81450 1.84570 1.86322 1.89182 1.91223 Alpha virt. eigenvalues -- 1.93603 1.96433 1.99362 2.00026 2.04541 Alpha virt. eigenvalues -- 2.11193 2.16357 2.18837 2.24330 2.28449 Alpha virt. eigenvalues -- 2.34477 2.36280 2.39062 2.40217 2.48302 Alpha virt. eigenvalues -- 2.54477 2.57944 2.63068 2.65021 2.70745 Alpha virt. eigenvalues -- 2.71604 2.93924 3.02062 3.12535 3.91168 Alpha virt. eigenvalues -- 4.03508 4.16018 4.27443 4.41481 4.50149 Alpha virt. eigenvalues -- 4.60105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066753 0.294410 -0.016603 0.004703 -0.049919 0.369863 2 C 0.294410 5.292040 0.344526 -0.123346 -0.005573 -0.040255 3 C -0.016603 0.344526 4.293598 0.290844 -0.012219 -0.013929 4 N 0.004703 -0.123346 0.290844 7.109748 0.246687 -0.041197 5 C -0.049919 -0.005573 -0.012219 0.246687 4.902808 0.379768 6 C 0.369863 -0.040255 -0.013929 -0.041197 0.379768 5.012798 7 H -0.034161 0.362206 -0.027635 0.000882 0.000009 -0.003869 8 H -0.030370 0.360924 -0.025245 0.003926 0.000025 0.004653 9 H 0.006130 -0.000744 0.001687 -0.039979 0.374918 -0.027264 10 H -0.009274 0.001089 -0.001711 -0.049957 0.370581 -0.036801 11 H -0.000632 0.009550 -0.009311 0.278337 -0.028287 0.004022 12 H 0.376564 -0.039787 -0.001891 -0.000537 -0.004146 -0.043264 13 H -0.044384 -0.002397 -0.000342 0.000823 -0.039174 0.374303 14 H -0.030918 0.004740 0.000286 0.003754 -0.033323 0.368991 15 O 0.003093 -0.080096 0.596061 -0.094402 0.003405 -0.000103 16 H 0.370048 -0.024919 0.002386 -0.000114 0.005006 -0.031448 7 8 9 10 11 12 1 C -0.034161 -0.030370 0.006130 -0.009274 -0.000632 0.376564 2 C 0.362206 0.360924 -0.000744 0.001089 0.009550 -0.039787 3 C -0.027635 -0.025245 0.001687 -0.001711 -0.009311 -0.001891 4 N 0.000882 0.003926 -0.039979 -0.049957 0.278337 -0.000537 5 C 0.000009 0.000025 0.374918 0.370581 -0.028287 -0.004146 6 C -0.003869 0.004653 -0.027264 -0.036801 0.004022 -0.043264 7 H 0.552657 -0.024938 0.000047 -0.000006 -0.000257 0.005108 8 H -0.024938 0.535512 0.000003 0.000083 -0.000209 -0.003887 9 H 0.000047 0.000003 0.605391 -0.049640 -0.004175 0.000002 10 H -0.000006 0.000083 -0.049640 0.625713 -0.000326 0.004899 11 H -0.000257 -0.000209 -0.004175 -0.000326 0.423486 -0.000106 12 H 0.005108 -0.003887 0.000002 0.004899 -0.000106 0.596416 13 H 0.003894 0.000086 -0.006874 0.006168 -0.000121 0.005827 14 H -0.000070 -0.000132 -0.001312 -0.002435 -0.000125 -0.003002 15 O -0.000400 0.002421 -0.000072 0.000025 0.009736 0.000065 16 H -0.006026 -0.001441 -0.000155 -0.000164 0.000025 -0.035692 13 14 15 16 1 C -0.044384 -0.030918 0.003093 0.370048 2 C -0.002397 0.004740 -0.080096 -0.024919 3 C -0.000342 0.000286 0.596061 0.002386 4 N 0.000823 0.003754 -0.094402 -0.000114 5 C -0.039174 -0.033323 0.003405 0.005006 6 C 0.374303 0.368991 -0.000103 -0.031448 7 H 0.003894 -0.000070 -0.000400 -0.006026 8 H 0.000086 -0.000132 0.002421 -0.001441 9 H -0.006874 -0.001312 -0.000072 -0.000155 10 H 0.006168 -0.002435 0.000025 -0.000164 11 H -0.000121 -0.000125 0.009736 0.000025 12 H 0.005827 -0.003002 0.000065 -0.035692 13 H 0.589936 -0.032222 -0.000045 -0.003850 14 H -0.032222 0.584881 0.000002 -0.003195 15 O -0.000045 0.000002 8.076461 -0.000065 16 H -0.003850 -0.003195 -0.000065 0.577559 Mulliken atomic charges: 1 1 C -0.275304 2 C -0.352366 3 C 0.579498 4 N -0.590171 5 C -0.110565 6 C -0.276268 7 H 0.172558 8 H 0.178588 9 H 0.142036 10 H 0.141755 11 H 0.318395 12 H 0.143430 13 H 0.148372 14 H 0.144082 15 O -0.516085 16 H 0.152045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020171 2 C -0.001220 3 C 0.579498 4 N -0.271776 5 C 0.173226 6 C 0.016186 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.516085 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.113729 2 C 0.006617 3 C 1.024089 4 N -0.668202 5 C 0.420965 6 C 0.094065 7 H -0.016026 8 H -0.001835 9 H -0.066808 10 H -0.098005 11 H 0.153790 12 H -0.044456 13 H -0.037604 14 H -0.036804 15 O -0.805002 16 H -0.038513 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030759 2 C -0.011244 3 C 1.024089 4 N -0.514412 5 C 0.256152 6 C 0.019657 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.805002 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9022 Y= -0.3738 Z= 0.1159 Tot= 3.9218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3189 YY= -37.3173 ZZ= -41.8670 XY= 0.3510 XZ= -0.0474 YZ= -0.5760 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8178 YY= 6.1838 ZZ= 1.6341 XY= 0.3510 XZ= -0.0474 YZ= -0.5760 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1792 YYY= -8.6527 ZZZ= -0.2032 XYY= -5.7762 XXY= -2.1588 XXZ= 0.1130 XZZ= -2.7763 YZZ= 0.5799 YYZ= 0.2929 XYZ= 0.0172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.2178 YYYY= -303.5875 ZZZZ= -76.7720 XXXY= 2.4307 XXXZ= 1.0801 YYYX= 8.5568 YYYZ= -0.1131 ZZZX= 0.1741 ZZZY= -1.6275 XXYY= -136.3578 XXZZ= -100.7839 YYZZ= -68.0078 XXYZ= -0.0488 YYXZ= -2.5136 ZZXY= -0.8166 N-N= 3.126270276909D+02 E-N=-1.383602878391D+03 KE= 3.228711198958D+02 Exact polarizability: 68.368 -3.272 61.811 0.209 -0.611 45.741 Approx polarizability: 98.387 -7.118 82.569 0.014 -0.758 67.739 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076496 0.000166995 0.000049840 2 6 -0.000174122 -0.000251880 0.000080614 3 6 -0.000545375 0.002336099 -0.000103560 4 7 0.000516707 -0.001430388 -0.000218530 5 6 -0.000294117 0.000379992 0.000037287 6 6 0.000060017 0.000112585 0.000008553 7 1 -0.000058539 0.000058665 0.000076789 8 1 0.000118326 -0.000007615 -0.000149008 9 1 0.000075385 -0.000259285 -0.000182846 10 1 0.000082342 0.000027207 0.000170663 11 1 -0.000077052 0.000230185 0.000127004 12 1 0.000038421 0.000060714 -0.000027300 13 1 -0.000002419 -0.000033260 0.000025652 14 1 0.000046691 0.000026214 0.000012081 15 8 0.000306898 -0.001163085 0.000023966 16 1 -0.000169659 -0.000253144 0.000068793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336099 RMS 0.000464002 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6270276909 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) = -325.946137810 A.U. after 9 cycles Convg = 0.4480D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09732 -14.35272 -10.27699 -10.23254 -10.19747 Alpha occ. eigenvalues -- -10.19556 -10.18982 -1.01848 -0.91730 -0.80289 Alpha occ. eigenvalues -- -0.74790 -0.65794 -0.61865 -0.55501 -0.50595 Alpha occ. eigenvalues -- -0.47240 -0.45097 -0.44138 -0.42863 -0.41612 Alpha occ. eigenvalues -- -0.39468 -0.35258 -0.34783 -0.33956 -0.33680 Alpha occ. eigenvalues -- -0.24376 -0.23480 Alpha virt. eigenvalues -- 0.03237 0.07649 0.11355 0.11415 0.12539 Alpha virt. eigenvalues -- 0.15527 0.16022 0.16249 0.17624 0.18600 Alpha virt. eigenvalues -- 0.19597 0.21370 0.23281 0.25157 0.27589 Alpha virt. eigenvalues -- 0.33848 0.41252 0.49902 0.51118 0.51822 Alpha virt. eigenvalues -- 0.53902 0.55791 0.60464 0.62239 0.63542 Alpha virt. eigenvalues -- 0.65527 0.67464 0.69398 0.71340 0.74285 Alpha virt. eigenvalues -- 0.77851 0.79744 0.82093 0.83981 0.86418 Alpha virt. eigenvalues -- 0.86815 0.88250 0.89658 0.92092 0.93255 Alpha virt. eigenvalues -- 0.94083 0.95025 0.95404 1.02133 1.05530 Alpha virt. eigenvalues -- 1.07502 1.11663 1.14905 1.29471 1.32359 Alpha virt. eigenvalues -- 1.38594 1.42630 1.45396 1.50909 1.55809 Alpha virt. eigenvalues -- 1.62360 1.65686 1.73946 1.75303 1.80030 Alpha virt. eigenvalues -- 1.81460 1.84510 1.86305 1.89192 1.91194 Alpha virt. eigenvalues -- 1.93501 1.96453 1.99268 2.00051 2.04498 Alpha virt. eigenvalues -- 2.11211 2.16343 2.18932 2.24285 2.28377 Alpha virt. eigenvalues -- 2.34491 2.36287 2.38993 2.40121 2.48282 Alpha virt. eigenvalues -- 2.54410 2.57914 2.63092 2.65045 2.70784 Alpha virt. eigenvalues -- 2.71550 2.93983 3.02067 3.12587 3.91352 Alpha virt. eigenvalues -- 4.03529 4.15864 4.27468 4.41402 4.50182 Alpha virt. eigenvalues -- 4.59979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072390 0.292623 -0.016109 0.004733 -0.049933 0.369817 2 C 0.292623 5.297831 0.342560 -0.124025 -0.005579 -0.039801 3 C -0.016109 0.342560 4.290771 0.295099 -0.012174 -0.013939 4 N 0.004733 -0.124025 0.295099 7.100370 0.247196 -0.040976 5 C -0.049933 -0.005579 -0.012174 0.247196 4.900158 0.380297 6 C 0.369817 -0.039801 -0.013939 -0.040976 0.380297 5.010160 7 H -0.033547 0.363208 -0.026974 0.000809 -0.000007 -0.003752 8 H -0.031267 0.358028 -0.025322 0.004023 0.000018 0.004722 9 H 0.006075 -0.000740 0.001708 -0.039001 0.378299 -0.026774 10 H -0.009712 0.001151 -0.001809 -0.050373 0.368742 -0.037529 11 H -0.000611 0.009430 -0.009645 0.280770 -0.028115 0.003997 12 H 0.373704 -0.040346 -0.001963 -0.000542 -0.004191 -0.043225 13 H -0.044413 -0.002295 -0.000353 0.000840 -0.038305 0.376624 14 H -0.031656 0.004770 0.000280 0.003743 -0.033254 0.368772 15 O 0.003099 -0.080375 0.595983 -0.094371 0.003406 -0.000106 16 H 0.368502 -0.025097 0.002363 -0.000121 0.005045 -0.031345 7 8 9 10 11 12 1 C -0.033547 -0.031267 0.006075 -0.009712 -0.000611 0.373704 2 C 0.363208 0.358028 -0.000740 0.001151 0.009430 -0.040346 3 C -0.026974 -0.025322 0.001708 -0.001809 -0.009645 -0.001963 4 N 0.000809 0.004023 -0.039001 -0.050373 0.280770 -0.000542 5 C -0.000007 0.000018 0.378299 0.368742 -0.028115 -0.004191 6 C -0.003752 0.004722 -0.026774 -0.037529 0.003997 -0.043225 7 H 0.546337 -0.025545 0.000046 -0.000008 -0.000246 0.005164 8 H -0.025545 0.551471 0.000003 0.000088 -0.000210 -0.003988 9 H 0.000046 0.000003 0.586532 -0.048706 -0.004022 -0.000005 10 H -0.000008 0.000088 -0.048706 0.633567 -0.000321 0.005071 11 H -0.000246 -0.000210 -0.004022 -0.000321 0.415720 -0.000105 12 H 0.005164 -0.003988 -0.000005 0.005071 -0.000105 0.611136 13 H 0.003730 0.000092 -0.006683 0.006111 -0.000114 0.005840 14 H -0.000066 -0.000137 -0.001360 -0.002372 -0.000123 -0.003013 15 O -0.000370 0.002622 -0.000070 0.000025 0.009276 0.000067 16 H -0.006079 -0.001445 -0.000152 -0.000173 0.000025 -0.037471 13 14 15 16 1 C -0.044413 -0.031656 0.003099 0.368502 2 C -0.002295 0.004770 -0.080375 -0.025097 3 C -0.000353 0.000280 0.595983 0.002363 4 N 0.000840 0.003743 -0.094371 -0.000121 5 C -0.038305 -0.033254 0.003406 0.005045 6 C 0.376624 0.368772 -0.000106 -0.031345 7 H 0.003730 -0.000066 -0.000370 -0.006079 8 H 0.000092 -0.000137 0.002622 -0.001445 9 H -0.006683 -0.001360 -0.000070 -0.000152 10 H 0.006111 -0.002372 0.000025 -0.000173 11 H -0.000114 -0.000123 0.009276 0.000025 12 H 0.005840 -0.003013 0.000067 -0.037471 13 H 0.577223 -0.031375 -0.000044 -0.003862 14 H -0.031375 0.586076 0.000002 -0.003209 15 O -0.000044 0.000002 8.077416 -0.000066 16 H -0.003862 -0.003209 -0.000066 0.587666 Mulliken atomic charges: 1 1 C -0.273694 2 C -0.351342 3 C 0.579524 4 N -0.588174 5 C -0.111603 6 C -0.276944 7 H 0.177299 8 H 0.166845 9 H 0.154849 10 H 0.136248 11 H 0.324295 12 H 0.133866 13 H 0.156984 14 H 0.142922 15 O -0.516494 16 H 0.145419 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005592 2 C -0.007198 3 C 0.579524 4 N -0.263879 5 C 0.179494 6 C 0.022962 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.516494 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.118862 2 C 0.007658 3 C 1.024597 4 N -0.668090 5 C 0.418888 6 C 0.091287 7 H -0.013271 8 H -0.011132 9 H -0.055052 10 H -0.101676 11 H 0.160663 12 H -0.052897 13 H -0.030635 14 H -0.036973 15 O -0.806637 16 H -0.045593 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020372 2 C -0.016745 3 C 1.024597 4 N -0.507426 5 C 0.262160 6 C 0.023679 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.806637 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9169 Y= -0.6677 Z= -0.1009 Tot= 3.9747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3374 YY= -37.3320 ZZ= -41.8788 XY= 0.2499 XZ= -0.1731 YZ= -0.6203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8214 YY= 6.1841 ZZ= 1.6373 XY= 0.2499 XZ= -0.1731 YZ= -0.6203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2564 YYY= -10.4035 ZZZ= -0.7766 XYY= -5.7261 XXY= -2.8333 XXZ= -0.3776 XZZ= -2.7660 YZZ= 0.3885 YYZ= -0.1653 XYZ= 0.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.3846 YYYY= -303.6791 ZZZZ= -76.8404 XXXY= 1.9393 XXXZ= 0.6477 YYYX= 7.8139 YYYZ= -0.2551 ZZZX= -0.3483 ZZZY= -1.8175 XXYY= -136.4200 XXZZ= -100.7361 YYZZ= -68.1189 XXYZ= -0.0349 YYXZ= -2.7757 ZZXY= -0.9538 N-N= 3.126270276909D+02 E-N=-1.383595155193D+03 KE= 3.228697513590D+02 Exact polarizability: 68.430 -3.307 61.775 0.251 -0.606 45.753 Approx polarizability: 98.546 -7.216 82.575 0.064 -0.749 67.755 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033621 0.000049311 -0.000281778 2 6 -0.000024226 -0.000052245 -0.000242839 3 6 0.000090208 0.000085036 -0.000435071 4 7 0.000091402 0.000015473 0.000794439 5 6 -0.000191391 -0.000024325 -0.000707967 6 6 -0.000035623 0.000011563 -0.000237992 7 1 0.000016289 -0.000045586 0.000163678 8 1 -0.000062820 0.000102444 -0.000071958 9 1 -0.000031753 0.000125815 0.000009554 10 1 0.000066041 -0.000045372 0.000358120 11 1 -0.000035810 -0.000041147 -0.000543092 12 1 0.000014808 -0.000063730 0.000329521 13 1 0.000055849 -0.000044378 0.000288461 14 1 0.000049844 -0.000011498 -0.000078993 15 8 -0.000012323 -0.000014500 0.000741765 16 1 -0.000024115 -0.000046859 -0.000085850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794439 RMS 0.000243889 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.6270276909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.6270276909 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) = -325.946314584 A.U. after 9 cycles Convg = 0.4678D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09728 -14.35259 -10.27702 -10.23180 -10.19878 Alpha occ. eigenvalues -- -10.19416 -10.19037 -1.01843 -0.91713 -0.80281 Alpha occ. eigenvalues -- -0.74805 -0.65777 -0.61846 -0.55530 -0.50545 Alpha occ. eigenvalues -- -0.47246 -0.45077 -0.44109 -0.42851 -0.41640 Alpha occ. eigenvalues -- -0.39475 -0.35293 -0.34759 -0.33950 -0.33675 Alpha occ. eigenvalues -- -0.24360 -0.23477 Alpha virt. eigenvalues -- 0.03224 0.07678 0.11246 0.11613 0.12465 Alpha virt. eigenvalues -- 0.15712 0.15919 0.16283 0.17606 0.18559 Alpha virt. eigenvalues -- 0.19622 0.21401 0.23264 0.25210 0.27567 Alpha virt. eigenvalues -- 0.33882 0.41276 0.50014 0.51087 0.51768 Alpha virt. eigenvalues -- 0.53919 0.55814 0.60440 0.62160 0.63539 Alpha virt. eigenvalues -- 0.65519 0.67583 0.69399 0.71303 0.74206 Alpha virt. eigenvalues -- 0.77886 0.79827 0.82112 0.83945 0.86304 Alpha virt. eigenvalues -- 0.86851 0.88376 0.89637 0.92029 0.93201 Alpha virt. eigenvalues -- 0.94140 0.95014 0.95471 1.02145 1.05530 Alpha virt. eigenvalues -- 1.07486 1.11674 1.14945 1.29453 1.32338 Alpha virt. eigenvalues -- 1.38591 1.42649 1.45411 1.50940 1.55812 Alpha virt. eigenvalues -- 1.62326 1.65676 1.73972 1.75308 1.80027 Alpha virt. eigenvalues -- 1.81458 1.84503 1.86317 1.89179 1.91190 Alpha virt. eigenvalues -- 1.93509 1.96476 1.99301 2.00044 2.04526 Alpha virt. eigenvalues -- 2.11226 2.16328 2.18944 2.24290 2.28395 Alpha virt. eigenvalues -- 2.34499 2.36222 2.39031 2.40128 2.48297 Alpha virt. eigenvalues -- 2.54418 2.57915 2.63111 2.65046 2.70778 Alpha virt. eigenvalues -- 2.71558 2.93990 3.02070 3.12589 3.91366 Alpha virt. eigenvalues -- 4.03531 4.15870 4.27441 4.41472 4.50164 Alpha virt. eigenvalues -- 4.59968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067784 0.293727 -0.016464 0.005052 -0.049714 0.369937 2 C 0.293727 5.299295 0.342160 -0.124435 -0.005445 -0.040495 3 C -0.016464 0.342160 4.289159 0.295551 -0.012204 -0.014032 4 N 0.005052 -0.124435 0.295551 7.103636 0.246128 -0.041355 5 C -0.049714 -0.005445 -0.012204 0.246128 4.898114 0.380419 6 C 0.369937 -0.040495 -0.014032 -0.041355 0.380419 5.014172 7 H -0.034669 0.359331 -0.027941 0.000928 0.000003 -0.003962 8 H -0.029965 0.360305 -0.025051 0.003876 0.000009 0.004667 9 H 0.006132 -0.000735 0.001732 -0.039889 0.375781 -0.027772 10 H -0.009280 0.001075 -0.001599 -0.048829 0.373902 -0.036535 11 H -0.000617 0.009408 -0.009822 0.281128 -0.027880 0.004018 12 H 0.378375 -0.039147 -0.001898 -0.000534 -0.003904 -0.042120 13 H -0.045667 -0.002513 -0.000320 0.000946 -0.039438 0.371895 14 H -0.030851 0.004780 0.000273 0.003705 -0.032530 0.369748 15 O 0.003046 -0.080223 0.596420 -0.094204 0.003397 -0.000100 16 H 0.367378 -0.025706 0.002431 -0.000118 0.005044 -0.032133 7 8 9 10 11 12 1 C -0.034669 -0.029965 0.006132 -0.009280 -0.000617 0.378375 2 C 0.359331 0.360305 -0.000735 0.001075 0.009408 -0.039147 3 C -0.027941 -0.025051 0.001732 -0.001599 -0.009822 -0.001898 4 N 0.000928 0.003876 -0.039889 -0.048829 0.281128 -0.000534 5 C 0.000003 0.000009 0.375781 0.373902 -0.027880 -0.003904 6 C -0.003962 0.004667 -0.027772 -0.036535 0.004018 -0.042120 7 H 0.569823 -0.026290 0.000048 -0.000007 -0.000256 0.005160 8 H -0.026290 0.539164 0.000003 0.000084 -0.000204 -0.003880 9 H 0.000048 0.000003 0.599072 -0.047521 -0.004092 0.000002 10 H -0.000007 0.000084 -0.047521 0.607398 -0.000328 0.004723 11 H -0.000256 -0.000204 -0.004092 -0.000328 0.414116 -0.000102 12 H 0.005160 -0.003880 0.000002 0.004723 -0.000102 0.584399 13 H 0.004019 0.000089 -0.006922 0.006135 -0.000120 0.005844 14 H -0.000075 -0.000131 -0.001335 -0.002396 -0.000121 -0.002996 15 O -0.000315 0.002649 -0.000071 0.000024 0.009244 0.000068 16 H -0.006211 -0.001465 -0.000158 -0.000162 0.000025 -0.035836 13 14 15 16 1 C -0.045667 -0.030851 0.003046 0.367378 2 C -0.002513 0.004780 -0.080223 -0.025706 3 C -0.000320 0.000273 0.596420 0.002431 4 N 0.000946 0.003705 -0.094204 -0.000118 5 C -0.039438 -0.032530 0.003397 0.005044 6 C 0.371895 0.369748 -0.000100 -0.032133 7 H 0.004019 -0.000075 -0.000315 -0.006211 8 H 0.000089 -0.000131 0.002649 -0.001465 9 H -0.006922 -0.001335 -0.000071 -0.000158 10 H 0.006135 -0.002396 0.000024 -0.000162 11 H -0.000120 -0.000121 0.009244 0.000025 12 H 0.005844 -0.002996 0.000068 -0.035836 13 H 0.604035 -0.032903 -0.000047 -0.003921 14 H -0.032903 0.581365 0.000002 -0.003212 15 O -0.000047 0.000002 8.076676 -0.000067 16 H -0.003921 -0.003212 -0.000067 0.592609 Mulliken atomic charges: 1 1 C -0.274205 2 C -0.351386 3 C 0.581606 4 N -0.591586 5 C -0.111683 6 C -0.276352 7 H 0.160414 8 H 0.176140 9 H 0.145722 10 H 0.153316 11 H 0.325603 12 H 0.151845 13 H 0.138887 14 H 0.146678 15 O -0.516501 16 H 0.141502 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019143 2 C -0.014832 3 C 0.581606 4 N -0.265984 5 C 0.187355 6 C 0.009213 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.516501 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.113407 2 C 0.011225 3 C 1.024884 4 N -0.669475 5 C 0.414442 6 C 0.096317 7 H -0.026537 8 H -0.005044 9 H -0.061858 10 H -0.086712 11 H 0.161921 12 H -0.038328 13 H -0.045177 14 H -0.035177 15 O -0.806441 16 H -0.047446 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027633 2 C -0.020357 3 C 1.024884 4 N -0.507554 5 C 0.265872 6 C 0.015963 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.806441 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 732.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9188 Y= -0.6736 Z= 0.3386 Tot= 3.9907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3225 YY= -37.3334 ZZ= -41.8729 XY= 0.2471 XZ= 0.0818 YZ= -0.5291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8129 YY= 6.1762 ZZ= 1.6367 XY= 0.2471 XZ= 0.0818 YZ= -0.5291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2564 YYY= -10.3404 ZZZ= 0.4512 XYY= -5.8034 XXY= -2.8166 XXZ= 0.5925 XZZ= -2.7014 YZZ= 0.2910 YYZ= 0.6909 XYZ= -0.0156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.1190 YYYY= -303.8851 ZZZZ= -76.8007 XXXY= 1.8840 XXXZ= 1.5288 YYYX= 7.8140 YYYZ= 0.0132 ZZZX= 0.7266 ZZZY= -1.4550 XXYY= -136.4223 XXZZ= -100.8090 YYZZ= -67.9640 XXYZ= -0.0333 YYXZ= -2.3312 ZZXY= -0.9040 N-N= 3.126270276909D+02 E-N=-1.383598830730D+03 KE= 3.228700300244D+02 Exact polarizability: 68.365 -3.294 61.779 0.156 -0.621 45.747 Approx polarizability: 98.453 -7.208 82.567 -0.061 -0.752 67.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015637 -0.000036004 0.000286423 2 6 0.000015449 0.000073765 0.000240404 3 6 -0.000116123 -0.000130664 0.000463273 4 7 -0.000096647 0.000045842 -0.000904322 5 6 0.000195795 0.000017445 0.000734450 6 6 0.000049975 -0.000025224 0.000269713 7 1 0.000010817 0.000049719 -0.000207682 8 1 0.000073772 -0.000069659 0.000055097 9 1 0.000009155 -0.000133439 -0.000003984 10 1 -0.000075100 0.000037975 -0.000323541 11 1 -0.000016966 0.000027714 0.000568313 12 1 -0.000018080 0.000053227 -0.000300858 13 1 -0.000050490 0.000021861 -0.000310354 14 1 -0.000044362 -0.000002020 0.000094317 15 8 0.000027011 0.000035392 -0.000745034 16 1 0.000020154 0.000034071 0.000083788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904322 RMS 0.000256487 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= 2 J= 1 Difference= 3.7182795541D-04 Isotropic polarizability= 58.64 Bohr**3. 1 2 3 1 0.683989D+02 2 -0.330038D+01 0.617788D+02 3 0.203217D+00 -0.613351D+00 0.457481D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.7381815329D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 8 D= 4.2576465862D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1752967502D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.113149D+03 K= 2 block: 1 2 1 0.169035D+02 2 -0.149468D+02 -0.138661D+02 K= 3 block: 1 2 3 1 0.170596D+02 2 -0.350957D+01 -0.915498D+00 3 0.250409D+02 0.396584D+01 0.160163D+01 Full mass-weighted force constant matrix: Low frequencies --- -22.3468 -14.5935 -0.0002 0.0003 0.0007 3.8436 Low frequencies --- 101.9875 157.5399 312.9034 Diagonal vibrational polarizability: 7.1855736 6.5465544 10.3476805 Diagonal vibrational hyperpolarizability: 20.3114935 -0.6925115 3.5361948 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 -- 101.9784 157.5387 312.9028 Red. masses -- 3.9170 2.2117 1.6826 Frc consts -- 0.0240 0.0323 0.0971 IR Inten -- 0.6295 2.4198 1.8190 Raman Activ -- 0.8477 0.4319 0.2631 Depolar (P) -- 0.7489 0.7491 0.2988 Depolar (U) -- 0.8564 0.8565 0.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 -0.06 -0.04 0.10 -0.03 -0.07 0.11 2 6 -0.01 0.02 0.20 0.02 -0.01 -0.13 0.04 0.00 -0.05 3 6 0.00 0.00 0.02 0.00 0.02 -0.01 0.02 0.00 -0.03 4 7 0.01 0.01 0.27 0.00 0.02 0.20 0.02 -0.01 -0.04 5 6 0.03 0.00 0.01 0.03 -0.04 -0.15 0.01 0.06 0.09 6 6 -0.06 -0.01 -0.16 0.00 0.04 0.01 -0.08 0.02 -0.12 7 1 -0.19 0.25 0.28 0.20 -0.17 -0.19 0.19 -0.06 -0.07 8 1 0.05 -0.11 0.44 -0.04 0.09 -0.33 -0.02 0.03 -0.15 9 1 -0.08 -0.02 -0.03 -0.09 0.09 -0.42 0.08 -0.06 0.30 10 1 0.22 0.04 -0.03 0.23 -0.30 -0.25 -0.03 0.32 0.15 11 1 0.01 -0.01 0.08 0.00 0.03 0.24 0.02 0.00 0.09 12 1 0.23 -0.05 -0.04 -0.24 -0.17 0.10 -0.14 -0.35 0.10 13 1 -0.30 -0.02 -0.15 0.05 0.18 0.02 -0.40 0.03 -0.11 14 1 0.00 0.00 -0.39 -0.01 0.03 0.04 -0.01 0.04 -0.40 15 8 -0.01 -0.01 -0.27 0.00 0.02 -0.01 0.03 0.02 0.02 16 1 0.02 -0.01 -0.08 -0.01 0.00 0.29 0.02 -0.02 0.39 4 5 6 A A A Frequencies -- 421.9014 443.5907 489.2856 Red. masses -- 3.7860 3.6183 2.5059 Frc consts -- 0.3971 0.4195 0.3535 IR Inten -- 6.9110 7.9901 6.8192 Raman Activ -- 0.4318 1.8274 2.3427 Depolar (P) -- 0.4478 0.7069 0.6944 Depolar (U) -- 0.6186 0.8283 0.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.18 -0.04 0.11 -0.05 0.02 0.13 0.09 0.06 2 6 -0.06 0.14 -0.03 0.07 -0.20 0.03 0.10 0.06 -0.01 3 6 -0.08 0.14 -0.03 -0.16 -0.07 0.11 -0.01 0.05 0.09 4 7 0.06 0.23 0.02 -0.06 0.01 0.01 -0.04 0.07 -0.01 5 6 0.04 0.01 0.02 0.01 0.18 -0.02 -0.10 0.00 -0.01 6 6 0.14 -0.11 -0.04 0.20 0.07 -0.07 -0.08 -0.01 0.02 7 1 -0.11 0.31 0.03 0.16 -0.45 -0.06 0.31 -0.30 -0.13 8 1 0.15 0.15 0.17 0.12 0.02 -0.21 0.08 0.31 -0.36 9 1 -0.13 -0.12 0.12 -0.01 0.07 0.14 -0.12 0.05 -0.09 10 1 0.00 0.09 0.05 0.00 0.35 0.01 -0.08 -0.10 -0.03 11 1 0.03 0.25 -0.03 0.12 -0.15 -0.27 -0.10 0.07 -0.31 12 1 -0.17 -0.42 -0.05 0.15 -0.15 0.01 0.21 0.23 0.06 13 1 0.32 -0.17 -0.05 0.33 0.13 -0.07 -0.29 0.04 0.03 14 1 0.10 -0.03 0.17 0.15 -0.04 0.08 -0.03 -0.12 -0.21 15 8 -0.08 -0.19 0.03 -0.18 0.05 -0.04 -0.01 -0.21 -0.03 16 1 0.06 -0.14 0.26 -0.08 0.08 0.09 0.15 0.02 -0.13 7 8 9 A A A Frequencies -- 536.4748 663.4604 666.8317 Red. masses -- 1.9545 1.6838 2.1949 Frc consts -- 0.3314 0.4367 0.5750 IR Inten -- 20.9930 49.1593 42.0529 Raman Activ -- 3.7295 2.5546 1.8084 Depolar (P) -- 0.7267 0.4821 0.2670 Depolar (U) -- 0.8418 0.6506 0.4214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 -0.03 0.01 -0.01 0.03 -0.06 -0.02 -0.04 2 6 -0.07 -0.01 0.01 -0.03 -0.02 0.03 -0.02 0.02 0.04 3 6 0.02 0.03 0.16 -0.07 0.03 0.04 0.09 0.03 0.21 4 7 0.08 0.05 -0.01 0.06 0.04 -0.10 -0.03 -0.02 -0.06 5 6 0.08 -0.07 0.03 0.11 -0.06 0.01 -0.09 0.03 -0.05 6 6 -0.03 -0.04 0.00 0.01 -0.03 0.03 -0.01 0.00 -0.05 7 1 -0.07 -0.33 -0.09 0.09 -0.15 -0.01 -0.10 -0.26 -0.04 8 1 -0.04 0.17 -0.20 -0.01 0.12 -0.13 0.00 0.15 -0.11 9 1 0.03 -0.06 -0.01 0.08 -0.01 -0.09 -0.05 -0.04 0.10 10 1 0.08 -0.12 0.02 0.06 -0.19 0.00 -0.08 0.20 -0.01 11 1 0.07 -0.04 -0.79 0.10 0.12 0.75 -0.09 0.10 0.61 12 1 -0.10 -0.02 -0.03 0.13 0.19 0.03 -0.10 -0.20 -0.05 13 1 -0.11 -0.10 0.00 -0.26 -0.04 0.04 0.37 0.01 -0.06 14 1 0.00 0.13 -0.06 0.08 0.08 -0.24 -0.10 -0.04 0.32 15 8 0.02 0.08 -0.04 -0.09 0.03 -0.03 0.11 -0.03 -0.09 16 1 -0.09 -0.06 -0.05 -0.05 -0.06 -0.21 -0.03 0.02 0.14 10 11 12 A A A Frequencies -- 772.5715 843.5740 875.6564 Red. masses -- 3.5791 1.5506 2.3033 Frc consts -- 1.2586 0.6501 1.0406 IR Inten -- 2.5326 4.8558 0.0914 Raman Activ -- 12.7457 1.2364 2.0808 Depolar (P) -- 0.0932 0.1837 0.1457 Depolar (U) -- 0.1704 0.3103 0.2543 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.02 -0.03 0.02 0.07 0.02 0.15 0.06 2 6 0.01 0.27 -0.06 -0.06 0.07 0.08 -0.10 -0.07 -0.01 3 6 -0.09 -0.05 0.11 0.00 0.01 -0.09 0.04 0.02 0.00 4 7 -0.04 -0.22 -0.02 0.00 -0.03 0.04 -0.06 0.05 0.00 5 6 0.10 -0.12 0.03 0.03 -0.07 -0.05 -0.06 -0.11 0.04 6 6 0.06 0.02 -0.04 0.01 -0.04 -0.08 0.21 -0.01 -0.07 7 1 -0.13 0.22 -0.07 0.35 -0.14 -0.01 -0.19 -0.09 -0.01 8 1 0.09 0.29 0.00 -0.26 0.19 -0.28 -0.27 -0.18 -0.03 9 1 0.21 -0.11 0.08 0.02 -0.29 0.28 -0.26 -0.21 0.06 10 1 0.10 -0.04 0.04 0.05 0.32 0.03 -0.15 -0.17 0.04 11 1 -0.01 -0.25 -0.06 -0.05 0.00 -0.05 -0.19 0.14 0.02 12 1 -0.22 -0.25 -0.02 0.30 0.18 0.06 -0.12 0.02 0.06 13 1 0.11 -0.05 -0.04 0.31 0.10 -0.08 -0.13 -0.05 -0.06 14 1 0.06 0.05 -0.01 -0.06 0.02 0.21 0.29 -0.09 -0.40 15 8 -0.12 0.01 -0.02 0.00 0.01 0.02 0.05 -0.01 0.00 16 1 0.35 0.12 0.46 -0.09 -0.04 -0.24 -0.19 0.33 0.25 13 14 15 A A A Frequencies -- 942.4528 952.3792 1011.4894 Red. masses -- 2.0272 1.5138 2.7037 Frc consts -- 1.0609 0.8090 1.6298 IR Inten -- 5.8869 5.7290 4.4483 Raman Activ -- 2.7675 1.0422 0.7720 Depolar (P) -- 0.7288 0.7383 0.4634 Depolar (U) -- 0.8431 0.8495 0.6333 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.09 0.07 0.07 -0.03 0.01 0.17 0.01 2 6 -0.12 0.04 -0.09 -0.07 0.01 0.07 0.13 -0.13 -0.03 3 6 0.00 -0.05 0.06 -0.01 -0.04 -0.06 -0.03 0.00 0.03 4 7 0.08 0.01 0.01 0.07 0.02 -0.01 0.11 0.11 -0.01 5 6 -0.02 0.09 -0.10 -0.03 0.06 0.05 0.02 -0.15 -0.03 6 6 -0.01 -0.14 0.04 -0.05 -0.06 -0.03 -0.16 -0.01 -0.05 7 1 -0.31 0.09 -0.06 0.08 -0.22 -0.01 -0.11 0.08 0.05 8 1 -0.22 -0.13 0.04 -0.31 0.03 -0.20 0.12 -0.30 0.18 9 1 -0.02 -0.06 0.13 -0.01 0.27 -0.25 -0.07 -0.37 0.25 10 1 0.01 0.35 -0.06 0.04 -0.28 -0.02 0.03 0.19 0.04 11 1 0.25 -0.10 0.01 0.16 -0.03 0.04 0.09 0.13 0.04 12 1 -0.10 0.26 0.12 0.15 -0.35 -0.06 -0.20 -0.04 0.01 13 1 -0.10 0.15 0.06 0.14 -0.41 -0.06 0.27 0.07 -0.06 14 1 0.01 -0.52 -0.10 -0.11 -0.18 0.16 -0.26 -0.06 0.34 15 8 0.00 0.03 -0.01 -0.01 0.02 0.01 -0.08 0.00 0.00 16 1 0.28 -0.16 -0.08 0.11 0.14 0.28 0.05 0.22 0.25 16 17 18 A A A Frequencies -- 1072.3294 1118.5739 1130.1524 Red. masses -- 1.7509 1.7205 1.7877 Frc consts -- 1.1863 1.2683 1.3453 IR Inten -- 3.8860 7.6377 11.6929 Raman Activ -- 6.6327 2.0193 2.8769 Depolar (P) -- 0.7469 0.5116 0.6624 Depolar (U) -- 0.8551 0.6769 0.7969 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 -0.01 -0.01 -0.04 0.08 -0.01 -0.01 -0.09 2 6 -0.11 -0.04 -0.03 0.00 0.04 -0.10 0.02 0.05 0.08 3 6 0.01 0.02 0.00 0.00 -0.06 0.09 -0.01 -0.09 -0.06 4 7 -0.05 0.04 0.00 0.07 0.00 -0.03 0.10 0.02 0.03 5 6 0.04 -0.06 0.02 -0.09 -0.01 0.08 -0.12 -0.03 -0.05 6 6 -0.05 0.11 0.03 0.02 0.05 -0.09 0.04 0.05 0.06 7 1 -0.28 -0.15 -0.06 0.22 0.40 0.00 -0.03 -0.25 -0.01 8 1 -0.31 -0.18 -0.06 -0.15 -0.20 0.07 0.10 0.23 -0.08 9 1 0.06 -0.08 0.06 -0.43 -0.02 -0.11 -0.35 -0.27 0.16 10 1 0.00 0.02 0.04 0.00 -0.29 0.02 -0.31 0.02 0.01 11 1 -0.23 0.15 -0.02 0.24 -0.11 0.01 0.36 -0.14 0.09 12 1 0.22 -0.19 -0.02 0.36 0.06 0.06 -0.19 -0.07 -0.08 13 1 0.04 0.25 0.03 0.17 0.04 -0.09 -0.18 0.20 0.07 14 1 -0.06 0.35 0.10 -0.02 0.27 0.12 0.10 0.32 -0.14 15 8 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 16 1 0.50 -0.26 0.02 -0.05 -0.10 -0.20 0.24 -0.10 0.08 19 20 21 A A A Frequencies -- 1191.5314 1210.2974 1289.9025 Red. masses -- 1.5318 1.3787 1.2322 Frc consts -- 1.2813 1.1899 1.2080 IR Inten -- 31.0515 4.0438 3.3306 Raman Activ -- 6.5563 4.5498 3.6266 Depolar (P) -- 0.6356 0.7492 0.7469 Depolar (U) -- 0.7772 0.8566 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.01 0.04 -0.02 -0.02 0.00 -0.01 -0.11 2 6 0.07 0.00 0.00 -0.06 -0.01 -0.05 -0.01 0.00 0.03 3 6 0.01 -0.04 0.05 0.00 0.02 0.04 0.00 0.01 0.03 4 7 -0.08 0.04 0.01 0.05 0.00 0.04 0.00 0.00 -0.03 5 6 0.07 0.06 -0.09 -0.04 -0.05 -0.08 0.00 -0.01 0.02 6 6 0.02 -0.08 0.04 -0.01 0.06 0.07 0.00 0.01 0.07 7 1 0.26 0.14 0.04 0.20 0.22 0.01 0.48 0.22 0.07 8 1 -0.38 -0.31 -0.02 0.03 0.01 0.01 -0.32 -0.16 -0.07 9 1 -0.01 -0.08 0.07 0.40 -0.03 0.15 -0.22 -0.08 0.00 10 1 -0.23 0.10 -0.02 -0.44 0.09 0.03 0.44 0.15 -0.04 11 1 0.00 -0.01 0.00 0.06 -0.01 -0.01 -0.05 0.03 -0.02 12 1 0.02 -0.06 -0.02 0.40 -0.28 -0.06 -0.06 -0.18 -0.12 13 1 -0.12 -0.46 0.02 -0.12 -0.16 0.05 -0.11 0.35 0.10 14 1 0.07 0.47 -0.04 0.01 -0.10 -0.06 0.03 -0.27 -0.08 15 8 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 1 0.27 -0.13 0.02 -0.36 0.23 0.05 -0.04 0.07 0.08 22 23 24 A A A Frequencies -- 1306.0473 1335.1414 1374.3534 Red. masses -- 1.2117 1.7285 1.5115 Frc consts -- 1.2178 1.8154 1.6821 IR Inten -- 3.1178 76.6607 19.6760 Raman Activ -- 20.2016 2.5867 4.1284 Depolar (P) -- 0.7383 0.5815 0.7352 Depolar (U) -- 0.8494 0.7354 0.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.04 -0.03 0.00 0.08 0.03 0.00 2 6 0.05 0.02 0.04 0.07 0.01 0.01 -0.13 -0.10 0.01 3 6 0.00 0.01 0.02 -0.02 0.19 -0.01 -0.01 0.06 0.02 4 7 0.03 0.01 0.02 0.03 -0.07 0.00 0.02 -0.03 0.00 5 6 -0.04 -0.03 0.03 -0.10 -0.01 -0.01 -0.05 0.00 0.00 6 6 0.03 0.03 -0.06 0.01 -0.06 0.01 0.00 -0.04 -0.03 7 1 0.14 0.01 0.03 -0.30 -0.14 -0.02 0.50 0.31 0.10 8 1 -0.34 -0.21 -0.05 -0.39 -0.27 -0.07 0.28 0.20 0.01 9 1 0.47 0.21 -0.04 0.17 0.09 -0.01 0.15 0.10 -0.03 10 1 -0.39 -0.19 0.08 0.28 0.13 -0.06 0.04 0.05 -0.02 11 1 -0.03 0.05 -0.01 0.32 -0.26 0.00 0.05 -0.05 -0.01 12 1 -0.31 0.15 -0.01 -0.05 0.04 0.01 -0.44 0.22 0.04 13 1 0.11 0.25 -0.06 -0.06 0.03 0.02 0.07 -0.07 -0.04 14 1 0.01 -0.25 -0.05 0.03 0.43 0.03 0.01 0.37 0.02 15 8 -0.03 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 0.00 16 1 0.19 -0.17 -0.08 -0.26 0.15 0.02 0.21 -0.03 0.06 25 26 27 A A A Frequencies -- 1395.2088 1402.7844 1416.6119 Red. masses -- 1.5954 1.4893 1.5526 Frc consts -- 1.8297 1.7267 1.8357 IR Inten -- 47.5833 5.9520 11.8655 Raman Activ -- 6.2169 2.3096 5.2670 Depolar (P) -- 0.5535 0.7399 0.7044 Depolar (U) -- 0.7126 0.8505 0.8266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.03 -0.11 0.10 0.00 -0.01 0.01 0.00 2 6 0.01 -0.04 0.00 0.00 -0.05 -0.02 -0.02 -0.05 0.01 3 6 -0.01 0.06 -0.01 -0.01 0.04 0.00 -0.02 0.15 -0.01 4 7 0.06 -0.04 0.00 -0.01 -0.01 0.00 -0.07 -0.03 0.00 5 6 -0.10 -0.04 -0.01 -0.02 0.02 0.02 0.09 0.02 0.00 6 6 0.06 0.11 0.02 0.03 -0.12 0.00 -0.03 0.07 0.00 7 1 -0.03 -0.02 0.01 -0.06 0.07 0.02 0.04 0.04 0.03 8 1 0.08 -0.02 0.03 0.22 0.10 0.00 -0.01 -0.02 -0.02 9 1 0.09 0.02 0.00 0.19 0.13 -0.03 -0.30 -0.24 0.13 10 1 0.39 0.21 -0.06 -0.04 -0.08 0.01 -0.28 -0.27 0.04 11 1 -0.11 0.08 -0.01 0.10 -0.07 0.00 0.51 -0.41 0.02 12 1 0.19 -0.06 0.00 0.48 -0.36 -0.06 -0.05 -0.06 -0.01 13 1 -0.07 -0.53 -0.03 0.00 0.58 0.04 0.07 -0.08 -0.02 14 1 0.07 -0.25 -0.08 0.06 0.12 -0.06 -0.05 -0.37 -0.02 15 8 -0.02 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 16 1 0.45 -0.32 -0.08 0.28 -0.11 0.03 0.15 -0.11 -0.06 28 29 30 A A A Frequencies -- 1490.0789 1506.6263 1517.9262 Red. masses -- 1.1888 1.5395 1.1103 Frc consts -- 1.5552 2.0589 1.5072 IR Inten -- 21.0238 18.6467 6.9504 Raman Activ -- 14.7339 0.8609 14.4061 Depolar (P) -- 0.7125 0.6788 0.7418 Depolar (U) -- 0.8321 0.8087 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.02 0.00 0.01 0.02 0.02 2 6 0.04 -0.06 0.03 -0.03 0.02 -0.02 0.01 0.00 0.00 3 6 0.01 0.02 0.00 0.03 0.08 0.00 0.01 0.01 0.00 4 7 0.05 -0.05 0.01 0.09 -0.10 0.01 0.02 -0.02 0.00 5 6 0.01 0.05 -0.01 0.01 0.10 -0.03 0.00 0.02 0.00 6 6 0.02 0.00 -0.01 0.00 -0.03 -0.01 -0.06 -0.01 0.05 7 1 -0.31 0.47 0.18 0.24 -0.36 -0.13 -0.07 0.06 0.02 8 1 -0.14 0.26 -0.53 0.08 -0.24 0.41 -0.03 0.03 -0.07 9 1 -0.14 -0.08 0.08 -0.22 -0.16 0.22 -0.08 -0.01 0.01 10 1 -0.11 -0.14 -0.02 -0.16 -0.33 -0.05 -0.02 -0.01 0.00 11 1 -0.26 0.15 -0.03 -0.41 0.22 -0.04 -0.11 0.07 -0.01 12 1 -0.08 -0.09 0.00 -0.03 -0.08 -0.01 -0.13 -0.25 0.01 13 1 -0.21 0.01 0.01 -0.12 0.08 0.01 0.63 -0.04 0.01 14 1 -0.05 0.00 0.20 -0.03 0.05 0.11 0.13 0.07 -0.61 15 8 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 16 1 -0.03 -0.02 -0.10 0.01 0.00 -0.05 -0.08 -0.03 -0.27 31 32 33 A A A Frequencies -- 1530.1600 1554.3739 1794.7284 Red. masses -- 1.1397 1.1178 8.2734 Frc consts -- 1.5722 1.5912 15.7012 IR Inten -- 10.7980 7.5861 355.9884 Raman Activ -- 8.8689 15.7581 8.7799 Depolar (P) -- 0.6632 0.5783 0.4468 Depolar (U) -- 0.7975 0.7328 0.6177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 3 6 0.01 0.03 0.00 -0.01 -0.04 0.00 0.66 0.01 -0.02 4 7 0.03 -0.03 0.00 -0.03 0.04 -0.01 -0.12 0.05 -0.01 5 6 0.02 0.02 0.00 -0.04 0.05 -0.02 -0.01 -0.01 0.01 6 6 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.07 0.03 -0.02 0.04 0.01 0.01 0.04 0.01 8 1 -0.03 0.02 -0.08 -0.01 0.03 -0.05 0.17 0.16 -0.04 9 1 -0.14 0.00 -0.07 0.33 -0.22 0.56 0.10 0.02 0.04 10 1 -0.13 0.03 0.03 0.37 -0.54 -0.20 0.14 -0.01 -0.03 11 1 -0.11 0.05 -0.02 0.05 -0.01 0.01 0.46 -0.31 0.03 12 1 0.33 0.55 -0.01 0.05 0.12 0.00 0.02 0.01 0.00 13 1 0.23 0.01 0.00 0.08 -0.02 0.00 -0.01 0.00 0.00 14 1 0.04 0.00 -0.22 0.01 0.02 -0.08 0.00 0.00 0.01 15 8 -0.02 0.00 0.00 0.02 0.00 0.00 -0.39 -0.02 0.01 16 1 0.12 0.08 0.61 0.01 0.02 0.11 -0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 2996.6998 3035.9619 3044.9684 Red. masses -- 1.0722 1.0691 1.0674 Frc consts -- 5.6729 5.8059 5.8312 IR Inten -- 59.2875 16.0138 10.2635 Raman Activ -- 116.8818 158.3021 17.6621 Depolar (P) -- 0.2013 0.1610 0.6244 Depolar (U) -- 0.3352 0.2774 0.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 0.04 7 1 0.00 0.00 0.00 -0.01 0.09 -0.29 0.03 -0.21 0.72 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.11 -0.14 -0.13 9 1 0.06 -0.14 -0.12 -0.01 0.03 0.02 -0.05 0.11 0.08 10 1 0.20 -0.16 0.94 0.00 -0.01 0.02 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.04 0.04 -0.07 0.86 0.00 -0.01 0.08 13 1 0.00 0.00 -0.09 -0.01 0.02 -0.26 -0.03 0.04 -0.52 14 1 -0.04 0.01 -0.01 0.01 0.00 0.00 0.25 -0.02 0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 0.15 0.26 -0.10 0.03 0.07 -0.02 37 38 39 A A A Frequencies -- 3047.6008 3072.4606 3086.7192 Red. masses -- 1.0637 1.0912 1.0966 Frc consts -- 5.8206 6.0692 6.1559 IR Inten -- 26.0662 52.3424 42.4844 Raman Activ -- 63.4959 111.4725 130.3506 Depolar (P) -- 0.4096 0.3459 0.2409 Depolar (U) -- 0.5811 0.5140 0.3883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.03 0.06 -0.05 2 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.02 -0.06 -0.06 0.00 -0.01 -0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.01 0.02 0.00 0.00 7 1 0.02 -0.13 0.46 0.00 0.00 -0.01 0.01 -0.04 0.15 8 1 0.08 -0.11 -0.10 -0.01 0.01 0.01 0.05 -0.07 -0.05 9 1 0.07 -0.17 -0.11 -0.29 0.74 0.50 -0.03 0.08 0.05 10 1 0.00 0.00 0.02 0.04 -0.04 0.16 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.02 0.23 0.00 0.00 -0.05 0.02 -0.02 0.37 13 1 0.03 -0.04 0.59 0.01 -0.01 0.17 0.01 0.00 0.08 14 1 -0.38 0.02 -0.11 -0.16 0.01 -0.05 -0.26 0.02 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 0.30 -0.10 0.08 0.13 -0.04 -0.41 -0.71 0.22 40 41 42 A A A Frequencies -- 3096.8421 3118.1808 3584.6987 Red. masses -- 1.1032 1.0942 1.0758 Frc consts -- 6.2334 6.2681 8.1449 IR Inten -- 45.2217 14.8181 15.6926 Raman Activ -- 76.1104 84.3513 113.5411 Depolar (P) -- 0.6249 0.4269 0.2568 Depolar (U) -- 0.7692 0.5983 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.04 -0.05 -0.06 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.03 0.02 -0.09 0.25 0.00 0.00 0.00 8 1 0.04 -0.05 -0.04 -0.48 0.65 0.50 0.00 0.00 0.00 9 1 -0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.02 0.10 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.83 -0.10 12 1 0.01 -0.01 0.19 0.01 -0.01 0.10 0.00 0.00 0.00 13 1 0.01 -0.03 0.50 0.00 0.00 0.04 0.00 0.00 0.00 14 1 0.79 -0.05 0.21 0.03 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.09 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 99.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 394.95116 729.492061052.56614 X 0.99996 -0.00872 0.00071 Y 0.00872 0.99995 -0.00449 Z -0.00067 0.00450 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21930 0.11873 0.08229 Rotational constants (GHZ): 4.56953 2.47397 1.71461 Zero-point vibrational energy 370322.3 (Joules/Mol) 88.50915 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.72 226.66 450.20 607.02 638.23 (Kelvin) 703.97 771.87 954.57 959.42 1111.56 1213.71 1259.87 1355.98 1370.26 1455.31 1542.84 1609.38 1626.04 1714.35 1741.35 1855.88 1879.11 1920.97 1977.39 2007.39 2018.29 2038.19 2143.89 2167.70 2183.95 2201.56 2236.39 2582.21 4311.58 4368.07 4381.03 4384.81 4420.58 4441.10 4455.66 4486.36 5157.58 Zero-point correction= 0.141048 (Hartree/Particle) Thermal correction to Energy= 0.147421 Thermal correction to Enthalpy= 0.148365 Thermal correction to Gibbs Free Energy= 0.110709 Sum of electronic and zero-point Energies= -325.805096 Sum of electronic and thermal Energies= -325.798723 Sum of electronic and thermal Enthalpies= -325.797779 Sum of electronic and thermal Free Energies= -325.835436 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.508 24.011 79.254 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.690 Rotational 0.889 2.981 27.208 Vibrational 90.731 18.049 12.356 Vibration 1 0.604 1.948 3.416 Vibration 2 0.621 1.894 2.579 Vibration 3 0.701 1.649 1.347 Vibration 4 0.784 1.423 0.886 Vibration 5 0.803 1.375 0.815 Vibration 6 0.845 1.274 0.685 Vibration 7 0.891 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.119544D-50 -50.922473 -117.253328 Total V=0 0.901791D+14 13.955106 32.132819 Vib (Bot) 0.156464D-63 -63.805584 -146.917787 Vib (Bot) 1 0.201169D+01 0.303560 0.698974 Vib (Bot) 2 0.128424D+01 0.108646 0.250167 Vib (Bot) 3 0.603297D+00 -0.219469 -0.505346 Vib (Bot) 4 0.415580D+00 -0.381345 -0.878079 Vib (Bot) 5 0.388593D+00 -0.410505 -0.945224 Vib (Bot) 6 0.339085D+00 -0.469692 -1.081505 Vib (Bot) 7 0.296310D+00 -0.528254 -1.216350 Vib (V=0) 0.118031D+02 1.071995 2.468360 Vib (V=0) 1 0.257289D+01 0.410422 0.945031 Vib (V=0) 2 0.187814D+01 0.273728 0.630282 Vib (V=0) 3 0.128356D+01 0.108416 0.249638 Vib (V=0) 4 0.115016D+01 0.060758 0.139900 Vib (V=0) 5 0.113325D+01 0.054325 0.125089 Vib (V=0) 6 0.110413D+01 0.043022 0.099062 Vib (V=0) 7 0.108121D+01 0.033908 0.078076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387577D+08 7.588358 17.472840 Rotational 0.197130D+06 5.294753 12.191619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005606 0.000007618 -0.000027800 2 6 -0.000014304 -0.000004169 0.000008863 3 6 0.000026419 0.000011601 0.000005807 4 7 -0.000040835 -0.000042852 0.000020441 5 6 0.000009817 0.000017186 -0.000013160 6 6 0.000005623 0.000001123 -0.000007444 7 1 -0.000003502 -0.000013205 -0.000010827 8 1 -0.000017217 -0.000008942 -0.000001959 9 1 0.000004473 0.000007928 0.000010012 10 1 0.000003452 0.000005463 0.000005237 11 1 0.000011993 0.000016733 0.000021546 12 1 0.000005135 -0.000000540 0.000001960 13 1 0.000011792 0.000000068 -0.000004433 14 1 0.000007950 0.000005045 -0.000004675 15 8 -0.000011836 -0.000001223 -0.000005726 16 1 0.000006648 -0.000001835 0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042852 RMS 0.000013659 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) 0.000008( 17) -0.000028( 33) 2 C -0.000014( 2) -0.000004( 18) 0.000009( 34) 3 C 0.000026( 3) 0.000012( 19) 0.000006( 35) 4 N -0.000041( 4) -0.000043( 20) 0.000020( 36) 5 C 0.000010( 5) 0.000017( 21) -0.000013( 37) 6 C 0.000006( 6) 0.000001( 22) -0.000007( 38) 7 H -0.000004( 7) -0.000013( 23) -0.000011( 39) 8 H -0.000017( 8) -0.000009( 24) -0.000002( 40) 9 H 0.000004( 9) 0.000008( 25) 0.000010( 41) 10 H 0.000003( 10) 0.000005( 26) 0.000005( 42) 11 H 0.000012( 11) 0.000017( 27) 0.000022( 43) 12 H 0.000005( 12) -0.000001( 28) 0.000002( 44) 13 H 0.000012( 13) 0.000000( 29) -0.000004( 45) 14 H 0.000008( 14) 0.000005( 30) -0.000005( 46) 15 O -0.000012( 15) -0.000001( 31) -0.000006( 47) 16 H 0.000007( 16) -0.000002( 32) 0.000002( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000042852 RMS 0.000013659 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 --- 0.00157 0.00319 0.00625 0.01371 0.02000 Eigenvalues --- 0.02662 0.04224 0.04500 0.04732 0.04970 Eigenvalues --- 0.05288 0.05698 0.05921 0.07019 0.07300 Eigenvalues --- 0.07411 0.08098 0.09632 0.10735 0.12295 Eigenvalues --- 0.13790 0.15803 0.16285 0.20065 0.21149 Eigenvalues --- 0.26220 0.27840 0.39103 0.39622 0.54918 Eigenvalues --- 0.57077 0.65373 0.69948 0.77885 0.78816 Eigenvalues --- 0.79498 0.83796 0.85622 0.91352 0.94511 Eigenvalues --- 1.15883 1.59800 Angle between quadratic step and forces= 70.09 degrees. Linear search not attempted -- first point. TrRot= 0.000074 0.000407 -0.000111 1.414354 0.000320 -1.414418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.36903 -0.00001 0.00000 -0.00001 0.00000 -2.36903 Y1 0.52321 0.00001 0.00000 0.00040 0.00033 0.52354 Z1 -1.99933 -0.00003 0.00000 0.00038 0.00022 -1.99911 X2 -2.35354 -0.00001 0.00000 -0.00017 -0.00002 -2.35356 Y2 0.50319 0.00000 0.00000 -0.00175 -0.00090 0.50229 Z2 0.90009 0.00001 0.00000 0.00044 0.00028 0.90037 X3 0.27614 0.00003 0.00000 0.00013 0.00034 0.27648 Y3 0.52659 0.00001 0.00000 0.00080 0.00185 0.52844 Z3 2.08936 0.00001 0.00000 -0.00019 -0.00049 2.08887 X4 2.22476 -0.00004 0.00000 -0.00078 -0.00069 2.22407 Y4 -0.33520 -0.00004 0.00000 -0.00429 -0.00384 -0.33904 Z4 0.61066 0.00002 0.00000 0.00135 0.00124 0.61190 X5 2.18242 0.00001 0.00000 -0.00017 -0.00025 2.18217 Y5 -0.78834 0.00002 0.00000 -0.00082 -0.00122 -0.78957 Z5 -2.11380 -0.00001 0.00000 0.00062 0.00065 -2.11315 X6 -0.48713 0.00001 0.00000 -0.00008 -0.00025 -0.48738 Y6 -1.42821 0.00000 0.00000 0.00095 0.00044 -1.42777 Z6 -3.01384 -0.00001 0.00000 -0.00094 -0.00058 -3.01442 X7 -3.29673 0.00000 0.00000 0.00232 0.00240 -3.29433 Y7 -1.20929 -0.00001 0.00000 -0.00389 -0.00277 -1.21206 Z7 1.60167 -0.00001 0.00000 -0.00133 -0.00089 1.60078 X8 -3.38903 -0.00002 0.00000 -0.00247 -0.00217 -3.39121 Y8 2.10447 -0.00001 0.00000 -0.00391 -0.00275 2.10173 Z8 1.69848 0.00000 0.00000 0.00173 0.00112 1.69960 X9 3.48553 0.00000 0.00000 -0.00045 -0.00066 3.48488 Y9 -2.34148 0.00001 0.00000 -0.00064 -0.00126 -2.34275 Z9 -2.54201 0.00001 0.00000 -0.00077 -0.00032 -2.54233 X10 2.87462 0.00000 0.00000 0.00059 0.00056 2.87518 Y10 0.88794 0.00001 0.00000 0.00027 -0.00050 0.88744 Z10 -3.13725 0.00001 0.00000 0.00289 0.00235 -3.13490 X11 3.92993 0.00001 0.00000 -0.00047 -0.00034 3.92959 Y11 -0.21842 0.00002 0.00000 -0.00088 -0.00026 -0.21868 Z11 1.47456 0.00002 0.00000 0.00050 0.00026 1.47482 X12 -1.84417 0.00001 0.00000 0.00019 0.00028 -1.84389 Y12 2.40834 0.00000 0.00000 0.00091 0.00058 2.40892 Z12 -2.69542 0.00000 0.00000 0.00189 0.00111 -2.69431 X13 -1.01172 0.00001 0.00000 -0.00074 -0.00099 -1.01272 Y13 -3.32037 0.00000 0.00000 0.00037 0.00011 -3.32027 Z13 -2.34199 0.00000 0.00000 -0.00311 -0.00212 -2.34411 X14 -0.50475 0.00001 0.00000 0.00063 0.00036 -0.50440 Y14 -1.48332 0.00001 0.00000 0.00314 0.00197 -1.48135 Z14 -5.08439 0.00000 0.00000 -0.00102 -0.00063 -5.08502 X15 0.62111 -0.00001 0.00000 0.00113 0.00149 0.62260 Y15 1.16973 0.00000 0.00000 0.00565 0.00737 1.17710 Z15 4.28526 -0.00001 0.00000 -0.00182 -0.00233 4.28293 X16 -4.27906 0.00001 0.00000 0.00000 -0.00005 -4.27911 Y16 0.14212 0.00000 0.00000 0.00102 0.00085 0.14297 Z16 -2.70523 0.00000 0.00000 0.00007 0.00013 -2.70511 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007374 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-1.158662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H9N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Piperidone (5-Pentanelactam)| |0,1|C,-1.253635534,0.2768713266,-1.0579977968|C,-1.2454422795,0.26627 82997,0.4763045272|C,0.1461294658,0.2786586315,1.1056392452|N,1.177293 65,-0.1773801863,0.3231477103|C,1.1548846877,-0.417174068,-1.118573043 6|C,-0.2577761792,-0.7557774752,-1.5948575476|H,-1.7445546471,-0.63993 02452,0.8475678822|H,-1.7933999383,1.1136385233,0.8987968823|H,1.84446 45322,-1.239059922,-1.3451744059|H,1.5211822904,0.46987665,-1.66016146 93|H,2.0796308435,-0.1155835062,0.7803044579|H,-0.975891658,1.27443719 21,-1.4263546207|H,-0.5353806698,-1.7570652931,-1.23932812|H,-0.267103 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 06:52:02 2010.