Entering Gaussian System, Link 0=g03 Input=c0003.gjf Output=c0003.log Initial command: l1.exe .\gxx.inp c0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------- Methyl salicylate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00863 0.21031 0.00001 C 1.42833 0.1847 0.00034 C 2.13647 1.39785 0.00057 C 1.45384 2.60516 0.00048 C 0.05033 2.64138 0.00017 C -0.65857 1.45082 -0.00006 H -0.47475 3.59146 0.0001 H -1.74294 1.45493 -0.00031 C -0.72222 -1.06498 -0.00025 O -0.18144 -2.17317 -0.00025 O -2.05982 -0.93206 -0.00049 H 3.22084 1.35595 0.00082 H 2.01797 3.53433 0.00066 O 2.13983 -0.95557 0.00047 H 1.49232 -1.70317 0.00033 C -2.8107 -2.15787 -0.00075 H -3.85765 -1.85409 -0.00094 H -2.58066 -2.74866 0.88946 H -2.58029 -2.74851 -0.89097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008632 0.210307 0.000013 2 6 0 1.428331 0.184700 0.000339 3 6 0 2.136473 1.397853 0.000567 4 6 0 1.453837 2.605160 0.000480 5 6 0 0.050333 2.641380 0.000167 6 6 0 -0.658575 1.450815 -0.000062 7 1 0 -0.474751 3.591465 0.000100 8 1 0 -1.742938 1.454933 -0.000312 9 6 0 -0.722221 -1.064977 -0.000251 10 8 0 -0.181439 -2.173175 -0.000247 11 8 0 -2.059825 -0.932062 -0.000494 12 1 0 3.220839 1.355948 0.000817 13 1 0 2.017967 3.534330 0.000663 14 8 0 2.139829 -0.955574 0.000474 15 1 0 1.492323 -1.703168 0.000329 16 6 0 -2.810704 -2.157866 -0.000753 17 1 0 -3.857649 -1.854089 -0.000944 18 1 0 -2.580662 -2.748658 0.889465 19 1 0 -2.580292 -2.748508 -0.890974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419931 0.000000 3 C 2.436796 1.404708 0.000000 4 C 2.797131 2.420595 1.386933 0.000000 5 C 2.431430 2.816763 2.428650 1.403971 0.000000 6 C 1.408554 2.440948 2.795550 2.407238 1.385639 7 H 3.415536 3.902277 3.410341 2.166159 1.085529 8 H 2.148742 3.416204 3.879832 3.397410 2.150227 9 C 1.469862 2.487281 3.773283 4.266748 3.786016 10 O 2.391048 2.854984 4.257341 5.050407 4.820130 11 O 2.362947 3.662567 4.799732 4.985756 4.149970 12 H 3.410391 2.141239 1.085175 2.163985 3.421176 13 H 3.884142 3.401132 2.139762 1.087014 2.160774 14 O 2.429255 1.344043 2.353429 3.626212 4.159816 15 H 2.421306 1.888952 3.167216 4.308500 4.577601 16 C 3.681969 4.843246 6.092429 6.393178 5.587333 17 H 4.382905 5.665531 6.819430 6.935184 5.956640 18 H 4.031258 5.046500 6.343111 6.762459 6.063456 19 H 4.031249 5.046505 6.343109 6.762444 6.063432 6 7 8 9 10 6 C 0.000000 7 H 2.148528 0.000000 8 H 1.084371 2.484566 0.000000 9 C 2.516597 4.663013 2.718788 0.000000 10 O 3.655265 5.772096 3.949867 1.233105 0.000000 11 O 2.764346 4.793199 2.407938 1.344191 2.251376 12 H 3.880574 4.319134 4.964764 4.626943 4.902061 13 H 3.391889 2.493373 4.297477 5.353714 6.116617 14 O 3.690769 5.245149 4.570167 2.864141 2.621228 15 H 3.817587 5.648231 4.521119 2.304668 1.738501 16 C 4.201694 6.205761 3.767285 2.357152 2.629310 17 H 4.599616 6.410776 3.927038 3.233204 3.690032 18 H 4.703324 6.739658 4.377633 2.660861 2.622793 19 H 4.703301 6.739627 4.377598 2.660844 2.622766 11 12 13 14 15 11 O 0.000000 12 H 5.755033 0.000000 13 H 6.047897 2.488423 0.000000 14 O 4.199720 2.551806 4.491558 0.000000 15 H 3.634881 3.513681 5.263809 0.989020 0.000000 16 C 1.437502 6.980430 7.464393 5.094437 4.326984 17 H 2.020471 7.772344 7.972322 6.064411 5.352100 18 H 2.088856 7.162046 7.836664 5.127231 4.298002 19 H 2.088855 7.162051 7.836649 5.127264 4.298063 16 17 18 19 16 C 0.000000 17 H 1.090126 0.000000 18 H 1.092906 1.795488 0.000000 19 H 1.092905 1.795489 1.780439 0.000000 Stoichiometry C8H8O3 Framework group C1[X(C8H8O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161488 -0.135001 -0.000013 2 6 0 1.097004 0.933181 -0.000339 3 6 0 2.471157 0.641789 -0.000567 4 6 0 2.905954 -0.675228 -0.000480 5 6 0 1.989182 -1.738555 -0.000167 6 6 0 0.631236 -1.462917 0.000062 7 1 0 2.339488 -2.766008 -0.000100 8 1 0 -0.094740 -2.268411 0.000312 9 6 0 -1.273927 0.181349 0.000251 10 8 0 -1.730726 1.326724 0.000247 11 8 0 -2.074814 -0.898202 0.000494 12 1 0 3.169161 1.472690 -0.000817 13 1 0 3.973062 -0.882304 -0.000663 14 8 0 0.731234 2.226497 -0.000474 15 1 0 -0.257512 2.249777 -0.000329 16 6 0 -3.487064 -0.629943 0.000753 17 1 0 -3.966053 -1.609200 0.000944 18 1 0 -3.769753 -0.062456 -0.889465 19 1 0 -3.769393 -0.062283 0.890974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1632419 0.8284587 0.6013199 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.305167488447 -0.255114239416 -0.000024110851 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.305167488447 -0.255114239416 -0.000024110851 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.305167488447 -0.255114239416 -0.000024110851 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.305167488447 -0.255114239416 -0.000024110851 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.073037215952 1.763456631338 -0.000639745642 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.073037215952 1.763456631338 -0.000639745642 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.073037215952 1.763456631338 -0.000639745642 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.073037215952 1.763456631338 -0.000639745642 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.669809757956 1.212806170046 -0.001071195668 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 4.669809757956 1.212806170046 -0.001071195668 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 4.669809757956 1.212806170046 -0.001071195668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.669809757956 1.212806170046 -0.001071195668 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.491457264469 -1.275996807684 -0.000907934800 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 5.491457264469 -1.275996807684 -0.000907934800 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 5.491457264469 -1.275996807684 -0.000907934800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.491457264469 -1.275996807684 -0.000907934800 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.759009535809 -3.285393076348 -0.000315172725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.759009535809 -3.285393076348 -0.000315172725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.759009535809 -3.285393076348 -0.000315172725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.759009535809 -3.285393076348 -0.000315172725 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.192863046714 -2.764512744909 0.000116356272 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 1.192863046714 -2.764512744909 0.000116356272 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 1.192863046714 -2.764512744909 0.000116356272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.192863046714 -2.764512744909 0.000116356272 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.420991327854 -5.226998311323 -0.000188721493 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 4.420991327854 -5.226998311323 -0.000188721493 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.179031804160 -4.286676055247 0.000588691637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.179031804160 -4.286676055247 0.000588691637 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -2.407373896978 0.342700300052 0.000475204682 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 C9 Shell 30 SP 3 bf 96 - 99 -2.407373896978 0.342700300052 0.000475204682 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 C9 Shell 31 SP 1 bf 100 - 103 -2.407373896978 0.342700300052 0.000475204682 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -2.407373896978 0.342700300052 0.000475204682 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 110 - 110 -3.270597310957 2.507145228745 0.000467458128 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 O10 Shell 34 SP 3 bf 111 - 114 -3.270597310957 2.507145228745 0.000467458128 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 O10 Shell 35 SP 1 bf 115 - 118 -3.270597310957 2.507145228745 0.000467458128 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 119 - 124 -3.270597310957 2.507145228745 0.000467458128 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 125 - 125 -3.920829571502 -1.697356589508 0.000934283770 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 O11 Shell 38 SP 3 bf 126 - 129 -3.920829571502 -1.697356589508 0.000934283770 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 O11 Shell 39 SP 1 bf 130 - 133 -3.920829571502 -1.697356589508 0.000934283770 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 134 - 139 -3.920829571502 -1.697356589508 0.000934283770 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 5.988847023203 2.782979938961 -0.001544457320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 5.988847023203 2.782979938961 -0.001544457320 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 7.507999271901 -1.667313094639 -0.001253341249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 7.507999271901 -1.667313094639 -0.001253341249 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 1.381832516382 4.207468951072 -0.000895459981 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 O14 Shell 46 SP 3 bf 145 - 148 1.381832516382 4.207468951072 -0.000895459981 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 O14 Shell 47 SP 1 bf 149 - 152 1.381832516382 4.207468951072 -0.000895459981 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 1.381832516382 4.207468951072 -0.000895459981 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 159 - 159 -0.486627410339 4.251461999493 -0.000621993725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 160 - 160 -0.486627410339 4.251461999493 -0.000621993725 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 51 S 6 bf 161 - 161 -6.589595028397 -1.190420584063 0.001422356982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 52 SP 3 bf 162 - 165 -6.589595028397 -1.190420584063 0.001422356982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 53 SP 1 bf 166 - 169 -6.589595028397 -1.190420584063 0.001422356982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 54 D 1 bf 170 - 175 -6.589595028397 -1.190420584063 0.001422356982 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -7.494753596731 -3.040947144245 0.001783851160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -7.494753596731 -3.040947144245 0.001783851160 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -7.123801344650 -0.118024861804 -1.680845207545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -7.123801344650 -0.118024861804 -1.680845207545 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -7.123120842291 -0.117697087766 1.683696373714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -7.123120842291 -0.117697087766 1.683696373714 0.1612777588D+00 0.1000000000D+01 There are 181 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -535.357337434 A.U. after 15 cycles Convg = 0.8623D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 44 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.78D-15 Conv= 1.00D-12. Inverted reduced A of dimension 338 with in-core refinement. Isotropic polarizability for W= 0.000000 90.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20432 -19.16765 -19.15133 -10.32938 -10.26204 Alpha occ. eigenvalues -- -10.24925 -10.20499 -10.20281 -10.20200 -10.18992 Alpha occ. eigenvalues -- -10.18956 -1.11556 -1.05927 -1.02094 -0.85744 Alpha occ. eigenvalues -- -0.77992 -0.74418 -0.72706 -0.64495 -0.60663 Alpha occ. eigenvalues -- -0.58906 -0.54221 -0.52102 -0.49164 -0.48978 Alpha occ. eigenvalues -- -0.47963 -0.45891 -0.43865 -0.42452 -0.42377 Alpha occ. eigenvalues -- -0.39142 -0.38964 -0.37935 -0.36516 -0.34753 Alpha occ. eigenvalues -- -0.33738 -0.31394 -0.28686 -0.26129 -0.22518 Alpha virt. eigenvalues -- -0.04837 0.00681 0.05256 0.09340 0.10674 Alpha virt. eigenvalues -- 0.11943 0.14270 0.15206 0.15754 0.16119 Alpha virt. eigenvalues -- 0.17584 0.18241 0.18670 0.23578 0.26321 Alpha virt. eigenvalues -- 0.26943 0.30524 0.32918 0.35109 0.37927 Alpha virt. eigenvalues -- 0.39563 0.48805 0.49946 0.50575 0.51021 Alpha virt. eigenvalues -- 0.52758 0.54345 0.55337 0.56448 0.58939 Alpha virt. eigenvalues -- 0.59464 0.59641 0.60245 0.60870 0.61856 Alpha virt. eigenvalues -- 0.63841 0.64106 0.65767 0.69662 0.70380 Alpha virt. eigenvalues -- 0.72505 0.77325 0.78817 0.81616 0.82739 Alpha virt. eigenvalues -- 0.84247 0.84262 0.85186 0.87803 0.90549 Alpha virt. eigenvalues -- 0.91599 0.92311 0.96186 0.96187 0.96989 Alpha virt. eigenvalues -- 0.98524 1.00585 1.03377 1.05500 1.06532 Alpha virt. eigenvalues -- 1.07411 1.09555 1.15501 1.16721 1.23658 Alpha virt. eigenvalues -- 1.25733 1.26992 1.29136 1.32053 1.32782 Alpha virt. eigenvalues -- 1.37203 1.38089 1.38994 1.44109 1.45497 Alpha virt. eigenvalues -- 1.47268 1.49285 1.49491 1.50757 1.63891 Alpha virt. eigenvalues -- 1.65339 1.69909 1.71854 1.75668 1.75820 Alpha virt. eigenvalues -- 1.77240 1.78452 1.83948 1.84572 1.89028 Alpha virt. eigenvalues -- 1.90590 1.92983 1.97107 1.97655 1.99743 Alpha virt. eigenvalues -- 1.99788 2.01614 2.06341 2.08357 2.09070 Alpha virt. eigenvalues -- 2.11673 2.14293 2.14391 2.23409 2.26089 Alpha virt. eigenvalues -- 2.27400 2.29168 2.29872 2.31416 2.40905 Alpha virt. eigenvalues -- 2.42145 2.45096 2.46346 2.54389 2.55888 Alpha virt. eigenvalues -- 2.61186 2.61673 2.66537 2.69869 2.70674 Alpha virt. eigenvalues -- 2.71845 2.78432 2.81467 2.85341 2.92513 Alpha virt. eigenvalues -- 2.94184 3.00949 3.12605 3.26329 3.43648 Alpha virt. eigenvalues -- 3.96843 4.00892 4.08454 4.11259 4.20459 Alpha virt. eigenvalues -- 4.24132 4.29487 4.41949 4.42504 4.60138 Alpha virt. eigenvalues -- 4.77693 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20432 -19.16765 -19.15133 -10.32938 -10.26204 1 1 C 1S -0.00002 0.00001 -0.00001 0.00112 0.00379 2 2S -0.00005 0.00016 -0.00003 -0.00025 -0.00046 3 2PX 0.00002 0.00009 -0.00004 0.00033 -0.00045 4 2PY 0.00005 -0.00003 -0.00010 0.00002 -0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00224 -0.00227 0.00064 0.00541 0.01147 7 3PX -0.00113 -0.00438 0.00160 -0.00339 0.01218 8 3PY -0.00268 -0.00035 0.00304 -0.00201 -0.00061 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00009 -0.00004 0.00001 -0.00045 -0.00032 11 4YY -0.00001 -0.00011 -0.00005 -0.00028 -0.00041 12 4ZZ -0.00005 0.00002 -0.00003 -0.00019 -0.00025 13 4XY -0.00007 -0.00004 0.00008 -0.00003 -0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00007 0.00002 -0.00003 0.99301 17 2S -0.00002 0.00007 0.00007 -0.00013 0.04951 18 2PX -0.00008 -0.00009 0.00002 0.00013 -0.00029 19 2PY -0.00002 0.00041 0.00006 -0.00005 0.00077 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00159 0.00147 -0.00186 -0.00017 -0.02111 22 3PX 0.00012 0.00052 0.00105 -0.00285 -0.00329 23 3PY -0.00072 -0.00585 0.00200 -0.00049 0.01348 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00006 0.00002 -0.00002 -0.00888 26 4YY 0.00004 -0.00008 0.00006 0.00010 -0.00829 27 4ZZ 0.00002 -0.00014 0.00002 -0.00007 -0.00926 28 4XY 0.00001 0.00009 -0.00007 0.00009 -0.00024 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00000 -0.00005 0.00326 32 2S 0.00007 0.00017 0.00001 -0.00024 -0.00066 33 2PX 0.00002 0.00001 -0.00002 0.00000 0.00024 34 2PY 0.00000 -0.00001 0.00002 0.00001 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00112 -0.00175 0.00000 0.00303 0.01307 37 3PX 0.00028 0.00109 0.00012 -0.00173 -0.00553 38 3PY 0.00046 0.00177 -0.00078 -0.00011 -0.00587 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00009 0.00000 0.00005 -0.00036 41 4YY -0.00001 -0.00006 0.00000 0.00000 -0.00029 42 4ZZ 0.00002 0.00002 0.00001 -0.00009 -0.00031 43 4XY 0.00001 0.00000 0.00002 -0.00002 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 0.00000 0.00000 0.00001 0.00008 47 2S -0.00003 0.00000 -0.00001 0.00007 0.00023 48 2PX 0.00002 -0.00003 0.00001 0.00002 0.00007 49 2PY 0.00001 0.00006 -0.00003 0.00000 -0.00011 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00017 0.00151 -0.00019 -0.00148 -0.00832 52 3PX -0.00034 -0.00059 -0.00017 0.00125 0.00401 53 3PY 0.00058 0.00022 -0.00026 0.00013 -0.00138 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00000 0.00000 0.00000 0.00005 56 4YY 0.00000 0.00005 0.00000 0.00000 0.00003 57 4ZZ -0.00001 0.00003 -0.00001 0.00001 0.00005 58 4XY -0.00001 0.00001 0.00001 -0.00001 -0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00001 -0.00005 -0.00013 62 2S 0.00008 0.00007 0.00006 -0.00024 -0.00039 63 2PX 0.00000 0.00001 0.00003 -0.00002 -0.00002 64 2PY -0.00003 0.00001 0.00000 -0.00002 -0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00139 -0.00140 -0.00065 0.00265 0.00707 67 3PX 0.00115 0.00033 0.00013 -0.00071 -0.00164 68 3PY 0.00032 -0.00066 -0.00039 0.00154 0.00388 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 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0.00000 0.00000 176 17 H 1S -0.00187 0.03120 0.01739 0.08441 0.00000 177 2S -0.00100 0.01456 0.00840 0.05018 0.00000 178 18 H 1S -0.00184 0.03066 0.00545 0.02728 0.06807 179 2S -0.00080 0.01278 0.00251 0.01510 0.03948 180 19 H 1S -0.00184 0.03066 0.00543 0.02730 0.06807 181 2S -0.00080 0.01278 0.00250 0.01511 0.03948 166 167 168 169 170 166 3S 0.24797 167 3PX 0.00000 0.04487 168 3PY 0.00000 0.00000 0.07639 169 3PZ 0.00000 0.00000 0.00000 0.08626 170 4XX -0.00557 0.00000 0.00000 0.00000 0.00327 171 4YY 0.00191 0.00000 0.00000 0.00000 -0.00033 172 4ZZ 0.00267 0.00000 0.00000 0.00000 -0.00044 173 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 174 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.03879 0.01056 0.04888 0.00000 -0.00096 177 2S 0.01935 0.00653 0.04471 0.00000 -0.00091 178 18 H 1S 0.04025 0.00340 0.01538 0.04048 -0.00124 179 2S 0.01915 0.00160 0.01356 0.03497 -0.00218 180 19 H 1S 0.04025 0.00339 0.01539 0.04048 -0.00124 181 2S 0.01915 0.00160 0.01357 0.03497 -0.00219 171 172 173 174 175 171 4YY 0.00130 172 4ZZ 0.00002 0.00153 173 4XY 0.00000 0.00000 0.00163 174 4XZ 0.00000 0.00000 0.00000 0.00140 175 4YZ 0.00000 0.00000 0.00000 0.00000 0.00125 176 17 H 1S 0.00486 -0.00090 0.00307 0.00000 0.00000 177 2S 0.00406 -0.00249 0.00061 0.00000 0.00000 178 18 H 1S -0.00031 0.00301 0.00028 0.00096 0.00300 179 2S -0.00046 0.00258 0.00008 0.00026 0.00063 180 19 H 1S -0.00031 0.00301 0.00028 0.00096 0.00300 181 2S -0.00046 0.00258 0.00008 0.00025 0.00063 176 177 178 179 180 176 17 H 1S 0.21592 177 2S 0.10097 0.12239 178 18 H 1S -0.00047 -0.00679 0.21439 179 2S -0.00656 -0.01702 0.10099 0.13123 180 19 H 1S -0.00047 -0.00679 -0.00048 -0.00733 0.21439 181 2S -0.00656 -0.01702 -0.00733 -0.02132 0.10099 181 181 2S 0.13123 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.69996 3 2PX 0.71748 4 2PY 0.76148 5 2PZ 0.64655 6 3S 0.48332 7 3PX 0.12194 8 3PY 0.09251 9 3PZ 0.47325 10 4XX 0.00432 11 4YY 0.00322 12 4ZZ -0.02343 13 4XY 0.01217 14 4XZ 0.00308 15 4YZ 0.00590 16 2 C 1S 1.99216 17 2S 0.72005 18 2PX 0.78906 19 2PY 0.66750 20 2PZ 0.55514 21 3S 0.42134 22 3PX 0.12697 23 3PY 0.03705 24 3PZ 0.34756 25 4XX 0.00250 26 4YY 0.01144 27 4ZZ -0.02698 28 4XY 0.02170 29 4XZ 0.00745 30 4YZ 0.01625 31 3 C 1S 1.99184 32 2S 0.70632 33 2PX 0.74075 34 2PY 0.76409 35 2PZ 0.59613 36 3S 0.51579 37 3PX 0.20802 38 3PY 0.18198 39 3PZ 0.45054 40 4XX 0.00446 41 4YY 0.00839 42 4ZZ -0.02416 43 4XY 0.01270 44 4XZ 0.00353 45 4YZ 0.00369 46 4 C 1S 1.99193 47 2S 0.71529 48 2PX 0.75730 49 2PY 0.76701 50 2PZ 0.54022 51 3S 0.52536 52 3PX 0.23014 53 3PY 0.17703 54 3PZ 0.40817 55 4XX 0.01384 56 4YY 0.00090 57 4ZZ -0.02469 58 4XY 0.01106 59 4XZ 0.00209 60 4YZ 0.00720 61 5 C 1S 1.99186 62 2S 0.70516 63 2PX 0.75506 64 2PY 0.74768 65 2PZ 0.58864 66 3S 0.51502 67 3PX 0.17378 68 3PY 0.20979 69 3PZ 0.44612 70 4XX 0.00132 71 4YY 0.01272 72 4ZZ -0.02434 73 4XY 0.01231 74 4XZ 0.00509 75 4YZ 0.00239 76 6 C 1S 1.99192 77 2S 0.71353 78 2PX 0.77524 79 2PY 0.75158 80 2PZ 0.54428 81 3S 0.53547 82 3PX 0.18256 83 3PY 0.25919 84 3PZ 0.40624 85 4XX 0.00546 86 4YY 0.00618 87 4ZZ -0.02479 88 4XY 0.01443 89 4XZ 0.00519 90 4YZ 0.00433 91 7 H 1S 0.53251 92 2S 0.33505 93 8 H 1S 0.53013 94 2S 0.31364 95 9 C 1S 1.99205 96 2S 0.73196 97 2PX 0.73870 98 2PY 0.69182 99 2PZ 0.50879 100 3S 0.26933 101 3PX 0.11271 102 3PY -0.03127 103 3PZ 0.28620 104 4XX 0.00632 105 4YY 0.01866 106 4ZZ -0.02999 107 4XY 0.04501 108 4XZ 0.01070 109 4YZ 0.02467 110 10 O 1S 1.99233 111 2S 0.89409 112 2PX 1.07366 113 2PY 0.92273 114 2PZ 0.88707 115 3S 1.07778 116 3PX 0.65291 117 3PY 0.45717 118 3PZ 0.60221 119 4XX -0.01175 120 4YY -0.00168 121 4ZZ -0.01390 122 4XY 0.00775 123 4XZ 0.00178 124 4YZ 0.00791 125 11 O 1S 1.99217 126 2S 0.89739 127 2PX 0.84577 128 2PY 1.00436 129 2PZ 1.07716 130 3S 0.99835 131 3PX 0.40016 132 3PY 0.55705 133 3PZ 0.67667 134 4XX 0.01282 135 4YY -0.00405 136 4ZZ -0.01377 137 4XY 0.00989 138 4XZ 0.00365 139 4YZ 0.00442 140 12 H 1S 0.52898 141 2S 0.32491 142 13 H 1S 0.53319 143 2S 0.32840 144 14 O 1S 1.99215 145 2S 0.89595 146 2PX 0.94796 147 2PY 0.90874 148 2PZ 1.08181 149 3S 1.01322 150 3PX 0.53790 151 3PY 0.53082 152 3PZ 0.71880 153 4XX 0.02329 154 4YY 0.00251 155 4ZZ -0.01350 156 4XY 0.00384 157 4XZ 0.00069 158 4YZ 0.00554 159 15 H 1S 0.44315 160 2S 0.11202 161 16 C 1S 1.99181 162 2S 0.69190 163 2PX 0.54195 164 2PY 0.76529 165 2PZ 0.76426 166 3S 0.58192 167 3PX 0.15262 168 3PY 0.32736 169 3PZ 0.35102 170 4XX 0.00602 171 4YY 0.00594 172 4ZZ 0.00668 173 4XY 0.01220 174 4XZ 0.01033 175 4YZ 0.00888 176 17 H 1S 0.53191 177 2S 0.29866 178 18 H 1S 0.52858 179 2S 0.29576 180 19 H 1S 0.52858 181 2S 0.29575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095126 0.425272 -0.058208 -0.031577 -0.018910 0.470438 2 C 0.425272 4.597701 0.509289 -0.013288 -0.040956 -0.030322 3 C -0.058208 0.509289 4.978724 0.542401 -0.030341 -0.040126 4 C -0.031577 -0.013288 0.542401 4.850387 0.523299 -0.030493 5 C -0.018910 -0.040956 -0.030341 0.523299 4.906462 0.516764 6 C 0.470438 -0.030322 -0.040126 -0.030493 0.516764 4.998786 7 H 0.003350 0.000759 0.004229 -0.041908 0.361413 -0.038216 8 H -0.037997 0.003802 0.000455 0.004561 -0.041986 0.357745 9 C 0.363029 -0.043449 0.006024 0.000340 0.004854 -0.049946 10 O -0.066051 -0.003363 0.000441 -0.000010 -0.000058 0.004177 11 O -0.086934 0.002048 -0.000069 0.000001 0.000495 0.002997 12 H 0.006916 -0.033812 0.347109 -0.043271 0.004552 0.000366 13 H 0.000444 0.004596 -0.040584 0.359369 -0.043105 0.004901 14 O -0.064036 0.333722 -0.060727 0.003219 0.000120 0.004201 15 H -0.014692 -0.022768 0.005460 -0.000184 -0.000005 -0.000087 16 C 0.007684 -0.000047 0.000002 0.000000 -0.000001 -0.000382 17 H 0.000128 0.000002 0.000000 0.000000 -0.000001 -0.000069 18 H -0.000192 0.000001 0.000000 0.000000 0.000001 0.000045 19 H -0.000192 0.000001 0.000000 0.000000 0.000001 0.000045 7 8 9 10 11 12 1 C 0.003350 -0.037997 0.363029 -0.066051 -0.086934 0.006916 2 C 0.000759 0.003802 -0.043449 -0.003363 0.002048 -0.033812 3 C 0.004229 0.000455 0.006024 0.000441 -0.000069 0.347109 4 C -0.041908 0.004561 0.000340 -0.000010 0.000001 -0.043271 5 C 0.361413 -0.041986 0.004854 -0.000058 0.000495 0.004552 6 C -0.038216 0.357745 -0.049946 0.004177 0.002997 0.000366 7 H 0.588575 -0.005106 -0.000144 0.000000 -0.000003 -0.000150 8 H -0.005106 0.561691 -0.009688 0.000143 0.010677 0.000015 9 C -0.000144 -0.009688 4.408905 0.449698 0.283077 -0.000139 10 O 0.000000 0.000143 0.449698 8.194522 -0.080960 0.000008 11 O -0.000003 0.010677 0.283077 -0.080960 8.212040 0.000000 12 H -0.000150 0.000015 -0.000139 0.000008 0.000000 0.578902 13 H -0.005239 -0.000179 0.000004 0.000000 0.000000 -0.006259 14 O 0.000002 -0.000043 -0.006849 -0.032514 -0.000029 -0.000293 15 H 0.000000 -0.000017 -0.001065 0.070216 0.000879 -0.000051 16 C 0.000000 -0.000341 -0.022995 0.001379 0.211615 0.000000 17 H 0.000000 -0.000009 0.004053 0.000685 -0.032259 0.000000 18 H 0.000000 0.000022 -0.005023 0.005867 -0.030769 0.000000 19 H 0.000000 0.000022 -0.005023 0.005867 -0.030769 0.000000 13 14 15 16 17 18 1 C 0.000444 -0.064036 -0.014692 0.007684 0.000128 -0.000192 2 C 0.004596 0.333722 -0.022768 -0.000047 0.000002 0.000001 3 C -0.040584 -0.060727 0.005460 0.000002 0.000000 0.000000 4 C 0.359369 0.003219 -0.000184 0.000000 0.000000 0.000000 5 C -0.043105 0.000120 -0.000005 -0.000001 -0.000001 0.000001 6 C 0.004901 0.004201 -0.000087 -0.000382 -0.000069 0.000045 7 H -0.005239 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000179 -0.000043 -0.000017 -0.000341 -0.000009 0.000022 9 C 0.000004 -0.006849 -0.001065 -0.022995 0.004053 -0.005023 10 O 0.000000 -0.032514 0.070216 0.001379 0.000685 0.005867 11 O 0.000000 -0.000029 0.000879 0.211615 -0.032259 -0.030769 12 H -0.006259 -0.000293 -0.000051 0.000000 0.000000 0.000000 13 H 0.587700 -0.000063 0.000004 0.000000 0.000000 0.000000 14 O -0.000063 8.257950 0.215044 0.000014 0.000000 0.000000 15 H 0.000004 0.215044 0.302520 -0.000041 -0.000001 -0.000018 16 C 0.000000 0.000014 -0.000041 4.893641 0.379455 0.374097 17 H 0.000000 0.000000 -0.000001 0.379455 0.540252 -0.030832 18 H 0.000000 0.000000 -0.000018 0.374097 -0.030832 0.547604 19 H 0.000000 0.000000 -0.000018 0.374097 -0.030832 -0.036468 19 1 C -0.000192 2 C 0.000001 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000045 7 H 0.000000 8 H 0.000022 9 C -0.005023 10 O 0.005867 11 O -0.030769 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000018 16 C 0.374097 17 H -0.030832 18 H -0.036468 19 H 0.547602 Mulliken atomic charges: 1 1 C 0.006402 2 C 0.310811 3 C -0.164079 4 C -0.122846 5 C -0.142597 6 C -0.170823 7 H 0.132437 8 H 0.156232 9 C 0.624337 10 O -0.550047 11 O -0.462036 12 H 0.146108 13 H 0.138410 14 O -0.649717 15 H 0.444826 16 C -0.218177 17 H 0.169429 18 H 0.175665 19 H 0.175667 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006402 2 C 0.310811 3 C -0.017972 4 C 0.015564 5 C -0.010161 6 C -0.014591 7 H 0.000000 8 H 0.000000 9 C 0.624337 10 O -0.550047 11 O -0.462036 12 H 0.000000 13 H 0.000000 14 O -0.204891 15 H 0.000000 16 C 0.302583 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.432361 2 C 0.569705 3 C -0.149672 4 C 0.156327 5 C -0.224976 6 C 0.129741 7 H 0.020620 8 H 0.057299 9 C 1.336850 10 O -0.788158 11 O -0.896790 12 H 0.041692 13 H 0.020896 14 O -0.741176 15 H 0.419586 16 C 0.543675 17 H -0.007991 18 H -0.027635 19 H -0.027632 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.432361 2 C 0.569705 3 C -0.107980 4 C 0.177223 5 C -0.204356 6 C 0.187039 7 H 0.000000 8 H 0.000000 9 C 1.336850 10 O -0.788158 11 O -0.896790 12 H 0.000000 13 H 0.000000 14 O -0.321590 15 H 0.000000 16 C 0.480417 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1814.9252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9498 Y= -2.3367 Z= 0.0004 Tot= 2.5224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0783 YY= -64.5010 ZZ= -64.2755 XY= 0.9883 XZ= -0.0026 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5399 YY= -4.8827 ZZ= -4.6572 XY= 0.9883 XZ= -0.0026 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4557 YYY= -6.7991 ZZZ= 0.0053 XYY= -3.7101 XXY= -12.0301 XXZ= 0.0021 XZZ= -12.8094 YZZ= 5.8548 YYZ= 0.0024 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1403.4714 YYYY= -610.9043 ZZZZ= -66.5252 XXXY= 42.4100 XXXZ= 0.0992 YYYX= -12.4508 YYYZ= 0.0329 ZZZX= 0.1598 ZZZY= 0.0355 XXYY= -367.8139 XXZZ= -294.0697 YYZZ= -120.2550 XXYZ= 0.0016 YYXZ= 0.0530 ZZXY= 3.2081 N-N= 5.928579138354D+02 E-N=-2.434823632246D+03 KE= 5.304757371619D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20432 29.02315 2 (A)--O -19.16765 29.02392 3 (A)--O -19.15133 29.02459 4 (A)--O -10.32938 15.88736 5 (A)--O -10.26204 15.88579 6 (A)--O -10.24925 15.88426 7 (A)--O -10.20499 15.87905 8 (A)--O -10.20281 15.88042 9 (A)--O -10.20200 15.88111 10 (A)--O -10.18992 15.88058 11 (A)--O -10.18956 15.87959 12 (A)--O -1.11556 2.46482 13 (A)--O -1.05927 2.52115 14 (A)--O -1.02094 2.82498 15 (A)--O -0.85744 1.55618 16 (A)--O -0.77992 1.63960 17 (A)--O -0.74418 1.71586 18 (A)--O -0.72706 1.69699 19 (A)--O -0.64495 1.61007 20 (A)--O -0.60663 1.60315 21 (A)--O -0.58906 1.78390 22 (A)--O -0.54221 1.52363 23 (A)--O -0.52102 1.65386 24 (A)--O -0.49164 1.37115 25 (A)--O -0.48978 2.02989 26 (A)--O -0.47963 1.56953 27 (A)--O -0.45891 1.55677 28 (A)--O -0.43865 1.56526 29 (A)--O -0.42452 1.36894 30 (A)--O -0.42377 1.27066 31 (A)--O -0.39142 1.58524 32 (A)--O -0.38964 1.82140 33 (A)--O -0.37935 1.64013 34 (A)--O -0.36516 2.06206 35 (A)--O -0.34753 1.74534 36 (A)--O -0.33738 1.41224 37 (A)--O -0.31394 2.25540 38 (A)--O -0.28686 2.46438 39 (A)--O -0.26129 1.23506 40 (A)--O -0.22518 1.56045 41 (A)--V -0.04837 1.73533 42 (A)--V 0.00681 1.54798 43 (A)--V 0.05256 1.83912 44 (A)--V 0.09340 1.22700 45 (A)--V 0.10674 1.05886 46 (A)--V 0.11943 1.98563 47 (A)--V 0.14270 1.12997 48 (A)--V 0.15206 1.04709 49 (A)--V 0.15754 1.63518 50 (A)--V 0.16119 1.17325 51 (A)--V 0.17584 1.26847 52 (A)--V 0.18241 1.81953 53 (A)--V 0.18670 1.24213 54 (A)--V 0.23578 2.28248 55 (A)--V 0.26321 2.20575 56 (A)--V 0.26943 2.03666 57 (A)--V 0.30524 2.28008 58 (A)--V 0.32918 1.74274 59 (A)--V 0.35109 2.02830 60 (A)--V 0.37927 2.39431 61 (A)--V 0.39563 1.89452 62 (A)--V 0.48805 2.22339 63 (A)--V 0.49946 1.94370 64 (A)--V 0.50575 2.04214 65 (A)--V 0.51021 2.29910 66 (A)--V 0.52758 1.87032 67 (A)--V 0.54345 2.15290 68 (A)--V 0.55337 2.06485 69 (A)--V 0.56448 1.88164 70 (A)--V 0.58939 2.49388 71 (A)--V 0.59464 2.07922 72 (A)--V 0.59641 2.35692 73 (A)--V 0.60245 2.07630 74 (A)--V 0.60870 1.98358 75 (A)--V 0.61856 2.46699 76 (A)--V 0.63841 3.05465 77 (A)--V 0.64106 2.12418 78 (A)--V 0.65767 2.22937 79 (A)--V 0.69662 2.27538 80 (A)--V 0.70380 2.21801 81 (A)--V 0.72505 2.70838 82 (A)--V 0.77325 2.49581 83 (A)--V 0.78817 2.37823 84 (A)--V 0.81616 2.72881 85 (A)--V 0.82739 2.81804 86 (A)--V 0.84247 2.69918 87 (A)--V 0.84262 2.51126 88 (A)--V 0.85186 2.62731 89 (A)--V 0.87803 2.48686 90 (A)--V 0.90549 2.59281 91 (A)--V 0.91599 2.62341 92 (A)--V 0.92311 2.74993 93 (A)--V 0.96186 2.38944 94 (A)--V 0.96187 3.39282 95 (A)--V 0.96989 2.72219 96 (A)--V 0.98524 3.47038 97 (A)--V 1.00585 2.34631 98 (A)--V 1.03377 2.77818 99 (A)--V 1.05500 2.52396 100 (A)--V 1.06532 2.35425 101 (A)--V 1.07411 3.31961 102 (A)--V 1.09555 2.37752 103 (A)--V 1.15501 2.60434 104 (A)--V 1.16721 2.62181 105 (A)--V 1.23658 2.39634 106 (A)--V 1.25733 3.06346 107 (A)--V 1.26992 2.83697 108 (A)--V 1.29136 2.43922 109 (A)--V 1.32053 2.70392 110 (A)--V 1.32782 2.91942 111 (A)--V 1.37203 2.55567 112 (A)--V 1.38089 3.07647 113 (A)--V 1.38994 2.56776 114 (A)--V 1.44109 2.61719 115 (A)--V 1.45497 2.67360 116 (A)--V 1.47268 2.65213 117 (A)--V 1.49285 2.68278 118 (A)--V 1.49491 3.00160 119 (A)--V 1.50757 2.67308 120 (A)--V 1.63891 3.00094 121 (A)--V 1.65339 3.15037 122 (A)--V 1.69909 2.98151 123 (A)--V 1.71854 2.82622 124 (A)--V 1.75668 2.84994 125 (A)--V 1.75820 3.04573 126 (A)--V 1.77240 3.05451 127 (A)--V 1.78452 3.13001 128 (A)--V 1.83948 3.26296 129 (A)--V 1.84572 3.00068 130 (A)--V 1.89028 3.21668 131 (A)--V 1.90590 3.36954 132 (A)--V 1.92983 3.30045 133 (A)--V 1.97107 3.44980 134 (A)--V 1.97655 3.44613 135 (A)--V 1.99743 3.64054 136 (A)--V 1.99788 3.23018 137 (A)--V 2.01614 3.72113 138 (A)--V 2.06341 3.70896 139 (A)--V 2.08357 3.37975 140 (A)--V 2.09070 3.55996 141 (A)--V 2.11673 3.67067 142 (A)--V 2.14293 3.39225 143 (A)--V 2.14391 3.60363 144 (A)--V 2.23409 3.44053 145 (A)--V 2.26089 3.52168 146 (A)--V 2.27400 3.73528 147 (A)--V 2.29168 3.79757 148 (A)--V 2.29872 3.57458 149 (A)--V 2.31416 3.61794 150 (A)--V 2.40905 3.86283 151 (A)--V 2.42145 3.68190 152 (A)--V 2.45096 4.30548 153 (A)--V 2.46346 3.93190 154 (A)--V 2.54389 3.82038 155 (A)--V 2.55888 4.21889 156 (A)--V 2.61186 4.22502 157 (A)--V 2.61673 3.89577 158 (A)--V 2.66537 4.31338 159 (A)--V 2.69869 3.99351 160 (A)--V 2.70674 4.60887 161 (A)--V 2.71845 4.50405 162 (A)--V 2.78432 4.70067 163 (A)--V 2.81467 4.57166 164 (A)--V 2.85341 4.66996 165 (A)--V 2.92513 4.94507 166 (A)--V 2.94184 4.76885 167 (A)--V 3.00949 4.89080 168 (A)--V 3.12605 4.88824 169 (A)--V 3.26329 5.21621 170 (A)--V 3.43648 5.33013 171 (A)--V 3.96843 10.39537 172 (A)--V 4.00892 10.45291 173 (A)--V 4.08454 10.23732 174 (A)--V 4.11259 10.30636 175 (A)--V 4.20459 10.67601 176 (A)--V 4.24132 10.21667 177 (A)--V 4.29487 10.58125 178 (A)--V 4.41949 10.57849 179 (A)--V 4.42504 10.48113 180 (A)--V 4.60138 11.77649 181 (A)--V 4.77693 10.66804 Total kinetic energy from orbitals= 5.304757371619D+02 Exact polarizability: 131.491 -2.609 101.980 -0.018 -0.008 38.945 Approx polarizability: 189.281 -8.134 185.238 -0.025 -0.014 58.149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036148 -0.000032826 -0.000000738 2 6 -0.000020774 -0.000013549 0.000002647 3 6 -0.000030481 0.000066851 -0.000000164 4 6 0.000063967 -0.000029823 -0.000000240 5 6 -0.000056572 -0.000033739 0.000000010 6 6 0.000008250 0.000066593 -0.000000922 7 1 0.000004960 0.000006392 0.000000191 8 1 -0.000002898 -0.000015393 0.000000100 9 6 0.000034631 -0.000002851 0.000001730 10 8 -0.000027013 0.000023054 0.000001714 11 8 0.000002075 -0.000004581 -0.000000907 12 1 0.000010081 -0.000008734 0.000000031 13 1 -0.000010098 0.000006876 -0.000000097 14 8 -0.000016181 -0.000002124 0.000000487 15 1 0.000011978 0.000015366 -0.000003450 16 6 -0.000010496 -0.000039292 -0.000000354 17 1 -0.000001828 -0.000002188 -0.000000010 18 1 0.000002268 0.000000086 0.000001243 19 1 0.000001982 -0.000000118 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066851 RMS 0.000022045 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000036( 1) -0.000033( 20) -0.000001( 39) 2 C -0.000021( 2) -0.000014( 21) 0.000003( 40) 3 C -0.000030( 3) 0.000067( 22) 0.000000( 41) 4 C 0.000064( 4) -0.000030( 23) 0.000000( 42) 5 C -0.000057( 5) -0.000034( 24) 0.000000( 43) 6 C 0.000008( 6) 0.000067( 25) -0.000001( 44) 7 H 0.000005( 7) 0.000006( 26) 0.000000( 45) 8 H -0.000003( 8) -0.000015( 27) 0.000000( 46) 9 C 0.000035( 9) -0.000003( 28) 0.000002( 47) 10 O -0.000027( 10) 0.000023( 29) 0.000002( 48) 11 O 0.000002( 11) -0.000005( 30) -0.000001( 49) 12 H 0.000010( 12) -0.000009( 31) 0.000000( 50) 13 H -0.000010( 13) 0.000007( 32) 0.000000( 51) 14 O -0.000016( 14) -0.000002( 33) 0.000000( 52) 15 H 0.000012( 15) 0.000015( 34) -0.000003( 53) 16 C -0.000010( 16) -0.000039( 35) 0.000000( 54) 17 H -0.000002( 17) -0.000002( 36) 0.000000( 55) 18 H 0.000002( 18) 0.000000( 37) 0.000001( 56) 19 H 0.000002( 19) 0.000000( 38) -0.000001( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000066851 RMS 0.000022045 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 592.8579138354 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) = -535.358278038 A.U. after 10 cycles Convg = 0.9959D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20017 -19.16986 -19.14926 -10.32750 -10.26508 Alpha occ. eigenvalues -- -10.24028 -10.20807 -10.20718 -10.20485 -10.19450 Alpha occ. eigenvalues -- -10.19422 -1.11196 -1.06100 -1.01841 -0.86084 Alpha occ. eigenvalues -- -0.78100 -0.74776 -0.72332 -0.64690 -0.60990 Alpha occ. eigenvalues -- -0.58668 -0.54147 -0.52428 -0.48807 -0.48625 Alpha occ. eigenvalues -- -0.48086 -0.46103 -0.44080 -0.42270 -0.42186 Alpha occ. eigenvalues -- -0.39317 -0.38993 -0.38259 -0.36111 -0.35012 Alpha occ. eigenvalues -- -0.34083 -0.30948 -0.28532 -0.26465 -0.22852 Alpha virt. eigenvalues -- -0.04980 0.00311 0.05115 0.08847 0.11461 Alpha virt. eigenvalues -- 0.12530 0.14085 0.15527 0.16065 0.16638 Alpha virt. eigenvalues -- 0.16881 0.18334 0.18424 0.23514 0.26005 Alpha virt. eigenvalues -- 0.26816 0.30534 0.32445 0.34843 0.37875 Alpha virt. eigenvalues -- 0.39425 0.48587 0.49909 0.50524 0.51572 Alpha virt. eigenvalues -- 0.52875 0.54239 0.55114 0.56742 0.58649 Alpha virt. eigenvalues -- 0.59076 0.59476 0.59967 0.60321 0.61777 Alpha virt. eigenvalues -- 0.63769 0.63889 0.65379 0.70006 0.70105 Alpha virt. eigenvalues -- 0.72481 0.77553 0.78609 0.81572 0.82195 Alpha virt. eigenvalues -- 0.84333 0.85109 0.85144 0.87607 0.90374 Alpha virt. eigenvalues -- 0.91212 0.92739 0.96150 0.96347 0.97121 Alpha virt. eigenvalues -- 0.98484 1.00420 1.03431 1.05492 1.06376 Alpha virt. eigenvalues -- 1.07778 1.09214 1.15313 1.16581 1.23310 Alpha virt. eigenvalues -- 1.25473 1.26903 1.29152 1.32000 1.32766 Alpha virt. eigenvalues -- 1.37390 1.38100 1.38886 1.43747 1.45277 Alpha virt. eigenvalues -- 1.46877 1.48859 1.49527 1.51219 1.64295 Alpha virt. eigenvalues -- 1.65502 1.70041 1.71724 1.75638 1.75700 Alpha virt. eigenvalues -- 1.77033 1.78132 1.84060 1.84630 1.88771 Alpha virt. eigenvalues -- 1.90140 1.92714 1.96926 1.97641 1.99584 Alpha virt. eigenvalues -- 1.99862 2.01977 2.06399 2.08856 2.09226 Alpha virt. eigenvalues -- 2.11558 2.14141 2.14320 2.23051 2.25945 Alpha virt. eigenvalues -- 2.27790 2.29050 2.29606 2.31725 2.40912 Alpha virt. eigenvalues -- 2.42146 2.45144 2.46220 2.54354 2.55846 Alpha virt. eigenvalues -- 2.60817 2.61469 2.66333 2.69888 2.70380 Alpha virt. eigenvalues -- 2.71689 2.78460 2.81186 2.85145 2.92518 Alpha virt. eigenvalues -- 2.94272 3.00837 3.12689 3.26233 3.43355 Alpha virt. eigenvalues -- 3.97131 4.00690 4.08041 4.10954 4.20210 Alpha virt. eigenvalues -- 4.24737 4.29521 4.41841 4.42240 4.60292 Alpha virt. eigenvalues -- 4.77394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097726 0.425042 -0.057934 -0.031758 -0.019264 0.471920 2 C 0.425042 4.595321 0.508872 -0.013150 -0.040987 -0.030272 3 C -0.057934 0.508872 4.983067 0.541968 -0.030040 -0.040131 4 C -0.031758 -0.013150 0.541968 4.854771 0.524336 -0.030441 5 C -0.019264 -0.040987 -0.030040 0.524336 4.909766 0.514834 6 C 0.471920 -0.030272 -0.040131 -0.030441 0.514834 4.996498 7 H 0.003342 0.000763 0.004264 -0.043298 0.360649 -0.037681 8 H -0.036471 0.003769 0.000474 0.004499 -0.041962 0.357745 9 C 0.358934 -0.043423 0.006025 0.000368 0.004846 -0.049166 10 O -0.066273 -0.003138 0.000456 -0.000010 -0.000057 0.004153 11 O -0.087760 0.002082 -0.000068 0.000000 0.000514 0.003178 12 H 0.007068 -0.033425 0.345348 -0.045010 0.004631 0.000348 13 H 0.000426 0.004709 -0.042088 0.357592 -0.044233 0.005012 14 O -0.063663 0.334330 -0.061115 0.003250 0.000121 0.004231 15 H -0.014853 -0.022337 0.005472 -0.000180 -0.000006 -0.000097 16 C 0.007546 -0.000048 0.000002 0.000000 -0.000001 -0.000364 17 H 0.000111 0.000002 0.000000 0.000000 -0.000001 -0.000069 18 H -0.000184 0.000001 0.000000 0.000000 0.000001 0.000047 19 H -0.000184 0.000001 0.000000 0.000000 0.000001 0.000047 7 8 9 10 11 12 1 C 0.003342 -0.036471 0.358934 -0.066273 -0.087760 0.007068 2 C 0.000763 0.003769 -0.043423 -0.003138 0.002082 -0.033425 3 C 0.004264 0.000474 0.006025 0.000456 -0.000068 0.345348 4 C -0.043298 0.004499 0.000368 -0.000010 0.000000 -0.045010 5 C 0.360649 -0.041962 0.004846 -0.000057 0.000514 0.004631 6 C -0.037681 0.357745 -0.049166 0.004153 0.003178 0.000348 7 H 0.595045 -0.005078 -0.000145 0.000000 -0.000003 -0.000153 8 H -0.005078 0.554293 -0.009505 0.000144 0.010913 0.000015 9 C -0.000145 -0.009505 4.404347 0.450730 0.286573 -0.000138 10 O 0.000000 0.000144 0.450730 8.188389 -0.080948 0.000008 11 O -0.000003 0.010913 0.286573 -0.080948 8.211026 0.000000 12 H -0.000153 0.000015 -0.000138 0.000008 0.000000 0.590376 13 H -0.005404 -0.000181 0.000004 0.000000 0.000000 -0.006507 14 O 0.000002 -0.000042 -0.006844 -0.032766 -0.000030 -0.000226 15 H 0.000000 -0.000017 -0.000978 0.071353 0.000893 -0.000049 16 C 0.000000 -0.000335 -0.023079 0.001061 0.208808 0.000000 17 H 0.000000 -0.000014 0.003974 0.000665 -0.031756 0.000000 18 H 0.000000 0.000023 -0.005047 0.005674 -0.030451 0.000000 19 H 0.000000 0.000023 -0.005047 0.005674 -0.030451 0.000000 13 14 15 16 17 18 1 C 0.000426 -0.063663 -0.014853 0.007546 0.000111 -0.000184 2 C 0.004709 0.334330 -0.022337 -0.000048 0.000002 0.000001 3 C -0.042088 -0.061115 0.005472 0.000002 0.000000 0.000000 4 C 0.357592 0.003250 -0.000180 0.000000 0.000000 0.000000 5 C -0.044233 0.000121 -0.000006 -0.000001 -0.000001 0.000001 6 C 0.005012 0.004231 -0.000097 -0.000364 -0.000069 0.000047 7 H -0.005404 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000181 -0.000042 -0.000017 -0.000335 -0.000014 0.000023 9 C 0.000004 -0.006844 -0.000978 -0.023079 0.003974 -0.005047 10 O 0.000000 -0.032766 0.071353 0.001061 0.000665 0.005674 11 O 0.000000 -0.000030 0.000893 0.208808 -0.031756 -0.030451 12 H -0.006507 -0.000226 -0.000049 0.000000 0.000000 0.000000 13 H 0.604564 -0.000065 0.000004 0.000000 0.000000 0.000000 14 O -0.000065 8.260031 0.213903 0.000013 0.000000 0.000000 15 H 0.000004 0.213903 0.300222 -0.000040 -0.000001 -0.000017 16 C 0.000000 0.000013 -0.000040 4.898949 0.380036 0.374788 17 H 0.000000 0.000000 -0.000001 0.380036 0.531800 -0.030040 18 H 0.000000 0.000000 -0.000017 0.374788 -0.030040 0.540692 19 H 0.000000 0.000000 -0.000017 0.374788 -0.030040 -0.035632 19 1 C -0.000184 2 C 0.000001 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000047 7 H 0.000000 8 H 0.000023 9 C -0.005047 10 O 0.005674 11 O -0.030451 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000017 16 C 0.374788 17 H -0.030040 18 H -0.035632 19 H 0.540694 Mulliken atomic charges: 1 1 C 0.006230 2 C 0.311888 3 C -0.164573 4 C -0.122938 5 C -0.143147 6 C -0.169792 7 H 0.127696 8 H 0.161707 9 C 0.627570 10 O -0.545114 11 O -0.462520 12 H 0.137713 13 H 0.126167 14 O -0.651132 15 H 0.446746 16 C -0.222125 17 H 0.175332 18 H 0.180146 19 H 0.180144 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006230 2 C 0.311888 3 C -0.026859 4 C 0.003229 5 C -0.015451 6 C -0.008085 7 H 0.000000 8 H 0.000000 9 C 0.627570 10 O -0.545114 11 O -0.462520 12 H 0.000000 13 H 0.000000 14 O -0.204386 15 H 0.000000 16 C 0.313497 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.414913 2 C 0.563803 3 C -0.147019 4 C 0.150294 5 C -0.224016 6 C 0.128087 7 H 0.016579 8 H 0.061691 9 C 1.319222 10 O -0.777566 11 O -0.894759 12 H 0.034942 13 H 0.010444 14 O -0.745691 15 H 0.425920 16 C 0.540059 17 H -0.001773 18 H -0.022653 19 H -0.022653 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.414913 2 C 0.563803 3 C -0.112077 4 C 0.160738 5 C -0.207437 6 C 0.189778 7 H 0.000000 8 H 0.000000 9 C 1.319222 10 O -0.777566 11 O -0.894759 12 H 0.000000 13 H 0.000000 14 O -0.319771 15 H 0.000000 16 C 0.492980 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1815.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5801 Y= -2.3244 Z= 0.0004 Tot= 2.8106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4301 YY= -64.5227 ZZ= -64.2622 XY= 1.2048 XZ= -0.0026 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3082 YY= -4.7844 ZZ= -4.5239 XY= 1.2048 XZ= -0.0026 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2224 YYY= -6.7178 ZZZ= 0.0055 XYY= -5.0384 XXY= -11.9253 XXZ= 0.0034 XZZ= -13.2560 YZZ= 5.8722 YYZ= 0.0026 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1405.8778 YYYY= -611.3142 ZZZZ= -66.4673 XXXY= 46.6282 XXXZ= 0.0996 YYYX= -11.2451 YYYZ= 0.0327 ZZZX= 0.1598 ZZZY= 0.0355 XXYY= -368.9896 XXZZ= -294.0426 YYZZ= -120.2811 XXYZ= 0.0011 YYXZ= 0.0530 ZZXY= 3.3178 N-N= 5.928579138354D+02 E-N=-2.434792042959D+03 KE= 5.304729868013D+02 Exact polarizability: 130.958 -2.508 102.110 -0.018 -0.008 38.892 Approx polarizability: 188.009 -7.803 185.768 -0.025 -0.014 58.081 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001734431 -0.000522888 0.000000484 2 6 -0.000675377 0.000167140 -0.000002635 3 6 0.000148003 -0.000193193 0.000000223 4 6 -0.000427270 -0.000356187 0.000000411 5 6 0.000911948 0.000278122 -0.000000184 6 6 -0.000685436 0.000722230 0.000001019 7 1 -0.000046580 -0.000120313 -0.000000210 8 1 -0.000110264 0.000137089 -0.000000146 9 6 -0.004365145 -0.000866537 -0.000000918 10 8 0.001904820 -0.000242729 -0.000001978 11 8 0.003156457 0.001358175 0.000000280 12 1 -0.000014855 0.000155904 -0.000000096 13 1 0.000230659 -0.000082924 0.000000025 14 8 0.000997223 -0.000342772 -0.000000500 15 1 -0.001022024 -0.000068192 0.000003593 16 6 -0.002011332 0.000037936 0.000000633 17 1 0.000046282 0.000191130 -0.000000049 18 1 0.000114420 -0.000125975 0.000081358 19 1 0.000114041 -0.000126015 -0.000081311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365145 RMS 0.000915609 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 592.8579138354 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) = -535.356866399 A.U. after 10 cycles Convg = 0.8808D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 90.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20849 -19.16549 -19.15337 -10.33121 -10.25905 Alpha occ. eigenvalues -- -10.25821 -10.20285 -10.19916 -10.19760 -10.18568 Alpha occ. eigenvalues -- -10.18467 -1.11919 -1.05767 -1.02332 -0.85415 Alpha occ. eigenvalues -- -0.77951 -0.74081 -0.73025 -0.64310 -0.60356 Alpha occ. eigenvalues -- -0.59157 -0.54280 -0.51781 -0.49731 -0.49221 Alpha occ. eigenvalues -- -0.47830 -0.45711 -0.43734 -0.42564 -0.42556 Alpha occ. eigenvalues -- -0.39197 -0.38630 -0.37739 -0.36765 -0.34466 Alpha occ. eigenvalues -- -0.33411 -0.31821 -0.28826 -0.25793 -0.22186 Alpha virt. eigenvalues -- -0.04710 0.01047 0.05402 0.09347 0.10024 Alpha virt. eigenvalues -- 0.11558 0.13717 0.15072 0.15317 0.15979 Alpha virt. eigenvalues -- 0.18160 0.18351 0.19234 0.23637 0.26532 Alpha virt. eigenvalues -- 0.27150 0.30537 0.33391 0.35374 0.37975 Alpha virt. eigenvalues -- 0.39707 0.48878 0.49862 0.50259 0.50955 Alpha virt. eigenvalues -- 0.52611 0.54327 0.55615 0.56266 0.59208 Alpha virt. eigenvalues -- 0.59786 0.59842 0.60573 0.61430 0.61935 Alpha virt. eigenvalues -- 0.63840 0.64448 0.66161 0.69275 0.70668 Alpha virt. eigenvalues -- 0.72598 0.77091 0.79007 0.81459 0.83316 Alpha virt. eigenvalues -- 0.83406 0.83832 0.85693 0.87900 0.90531 Alpha virt. eigenvalues -- 0.91958 0.92133 0.95975 0.96251 0.96893 Alpha virt. eigenvalues -- 0.98615 1.00760 1.03301 1.05518 1.06720 Alpha virt. eigenvalues -- 1.07045 1.09894 1.15654 1.16920 1.23999 Alpha virt. eigenvalues -- 1.25982 1.27085 1.29117 1.32109 1.32778 Alpha virt. eigenvalues -- 1.36928 1.38098 1.39175 1.44469 1.45717 Alpha virt. eigenvalues -- 1.47640 1.49464 1.49706 1.50328 1.63480 Alpha virt. eigenvalues -- 1.65177 1.69775 1.71969 1.75704 1.75941 Alpha virt. eigenvalues -- 1.77436 1.78773 1.83845 1.84519 1.89269 Alpha virt. eigenvalues -- 1.91034 1.93239 1.97038 1.97896 1.99606 Alpha virt. eigenvalues -- 1.99986 2.01248 2.06314 2.07817 2.08852 Alpha virt. eigenvalues -- 2.11857 2.14298 2.14667 2.23755 2.26174 Alpha virt. eigenvalues -- 2.26864 2.29422 2.30046 2.31265 2.40905 Alpha virt. eigenvalues -- 2.42142 2.45043 2.46470 2.54425 2.55916 Alpha virt. eigenvalues -- 2.61552 2.61865 2.66747 2.69870 2.70954 Alpha virt. eigenvalues -- 2.72009 2.78395 2.81742 2.85548 2.92482 Alpha virt. eigenvalues -- 2.94126 3.01065 3.12525 3.26429 3.43942 Alpha virt. eigenvalues -- 3.96536 4.01101 4.08851 4.11569 4.20702 Alpha virt. eigenvalues -- 4.23490 4.29488 4.42002 4.42830 4.59989 Alpha virt. eigenvalues -- 4.77990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092786 0.425311 -0.058470 -0.031406 -0.018551 0.468849 2 C 0.425311 4.600371 0.509551 -0.013432 -0.040915 -0.030392 3 C -0.058470 0.509551 4.974701 0.542777 -0.030642 -0.040115 4 C -0.031406 -0.013432 0.542777 4.846370 0.522190 -0.030561 5 C -0.018551 -0.040915 -0.030642 0.522190 4.903332 0.518550 6 C 0.468849 -0.030392 -0.040115 -0.030561 0.518550 5.001418 7 H 0.003358 0.000755 0.004195 -0.040547 0.362134 -0.038731 8 H -0.039567 0.003836 0.000435 0.004625 -0.041991 0.357695 9 C 0.367021 -0.043450 0.006025 0.000312 0.004861 -0.050755 10 O -0.065818 -0.003587 0.000427 -0.000009 -0.000058 0.004202 11 O -0.086090 0.002013 -0.000069 0.000001 0.000476 0.002821 12 H 0.006769 -0.034174 0.348719 -0.041584 0.004476 0.000382 13 H 0.000459 0.004489 -0.039132 0.360870 -0.042007 0.004795 14 O -0.064400 0.333118 -0.060342 0.003187 0.000118 0.004171 15 H -0.014537 -0.023195 0.005449 -0.000188 -0.000005 -0.000078 16 C 0.007820 -0.000045 0.000002 0.000000 -0.000001 -0.000401 17 H 0.000145 0.000002 0.000000 0.000000 -0.000001 -0.000070 18 H -0.000201 0.000001 0.000000 0.000000 0.000001 0.000044 19 H -0.000200 0.000001 0.000000 0.000000 0.000001 0.000044 7 8 9 10 11 12 1 C 0.003358 -0.039567 0.367021 -0.065818 -0.086090 0.006769 2 C 0.000755 0.003836 -0.043450 -0.003587 0.002013 -0.034174 3 C 0.004195 0.000435 0.006025 0.000427 -0.000069 0.348719 4 C -0.040547 0.004625 0.000312 -0.000009 0.000001 -0.041584 5 C 0.362134 -0.041991 0.004861 -0.000058 0.000476 0.004476 6 C -0.038731 0.357695 -0.050755 0.004202 0.002821 0.000382 7 H 0.582157 -0.005135 -0.000143 0.000000 -0.000003 -0.000147 8 H -0.005135 0.569191 -0.009876 0.000142 0.010447 0.000015 9 C -0.000143 -0.009876 4.414016 0.448511 0.279476 -0.000139 10 O 0.000000 0.000142 0.448511 8.200800 -0.080972 0.000007 11 O -0.000003 0.010447 0.279476 -0.080972 8.213173 0.000000 12 H -0.000147 0.000015 -0.000139 0.000007 0.000000 0.567680 13 H -0.005080 -0.000176 0.000004 0.000000 0.000000 -0.006023 14 O 0.000002 -0.000043 -0.006858 -0.032264 -0.000029 -0.000358 15 H 0.000000 -0.000017 -0.001147 0.069092 0.000864 -0.000053 16 C 0.000000 -0.000347 -0.022914 0.001698 0.214266 0.000000 17 H 0.000000 -0.000004 0.004133 0.000707 -0.032773 0.000000 18 H 0.000000 0.000021 -0.004992 0.006068 -0.031094 0.000000 19 H 0.000000 0.000021 -0.004993 0.006068 -0.031094 0.000000 13 14 15 16 17 18 1 C 0.000459 -0.064400 -0.014537 0.007820 0.000145 -0.000201 2 C 0.004489 0.333118 -0.023195 -0.000045 0.000002 0.000001 3 C -0.039132 -0.060342 0.005449 0.000002 0.000000 0.000000 4 C 0.360870 0.003187 -0.000188 0.000000 0.000000 0.000000 5 C -0.042007 0.000118 -0.000005 -0.000001 -0.000001 0.000001 6 C 0.004795 0.004171 -0.000078 -0.000401 -0.000070 0.000044 7 H -0.005080 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000176 -0.000043 -0.000017 -0.000347 -0.000004 0.000021 9 C 0.000004 -0.006858 -0.001147 -0.022914 0.004133 -0.004992 10 O 0.000000 -0.032264 0.069092 0.001698 0.000707 0.006068 11 O 0.000000 -0.000029 0.000864 0.214266 -0.032773 -0.031094 12 H -0.006023 -0.000358 -0.000053 0.000000 0.000000 0.000000 13 H 0.571373 -0.000061 0.000004 0.000000 0.000000 0.000000 14 O -0.000061 8.255863 0.216121 0.000014 0.000000 0.000000 15 H 0.000004 0.216121 0.304884 -0.000042 -0.000001 -0.000018 16 C 0.000000 0.000014 -0.000042 4.888819 0.378772 0.373318 17 H 0.000000 0.000000 -0.000001 0.378772 0.548888 -0.031639 18 H 0.000000 0.000000 -0.000018 0.373318 -0.031639 0.554654 19 H 0.000000 0.000000 -0.000018 0.373319 -0.031638 -0.037329 19 1 C -0.000200 2 C 0.000001 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000044 7 H 0.000000 8 H 0.000021 9 C -0.004993 10 O 0.006068 11 O -0.031094 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000018 16 C 0.373319 17 H -0.031638 18 H -0.037329 19 H 0.554648 Mulliken atomic charges: 1 1 C 0.006722 2 C 0.309743 3 C -0.163510 4 C -0.122604 5 C -0.141970 6 C -0.171867 7 H 0.137185 8 H 0.150730 9 C 0.620908 10 O -0.555013 11 O -0.461416 12 H 0.154430 13 H 0.150486 14 O -0.648239 15 H 0.442883 16 C -0.214281 17 H 0.163479 18 H 0.171165 19 H 0.171169 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006722 2 C 0.309743 3 C -0.009081 4 C 0.027883 5 C -0.004785 6 C -0.021137 7 H 0.000000 8 H 0.000000 9 C 0.620908 10 O -0.555013 11 O -0.461416 12 H 0.000000 13 H 0.000000 14 O -0.205356 15 H 0.000000 16 C 0.291533 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.449303 2 C 0.575712 3 C -0.152486 4 C 0.162507 5 C -0.225758 6 C 0.131177 7 H 0.024700 8 H 0.052977 9 C 1.353540 10 O -0.798757 11 O -0.898284 12 H 0.048455 13 H 0.031274 14 O -0.736523 15 H 0.413211 16 C 0.547101 17 H -0.014274 18 H -0.032637 19 H -0.032632 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.449303 2 C 0.575712 3 C -0.104030 4 C 0.193781 5 C -0.201058 6 C 0.184154 7 H 0.000000 8 H 0.000000 9 C 1.353540 10 O -0.798757 11 O -0.898284 12 H 0.000000 13 H 0.000000 14 O -0.323312 15 H 0.000000 16 C 0.467557 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1814.6654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3168 Y= -2.3495 Z= 0.0003 Tot= 2.3708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7363 YY= -64.4794 ZZ= -64.2896 XY= 0.7713 XZ= -0.0027 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7655 YY= -4.9776 ZZ= -4.7879 XY= 0.7713 XZ= -0.0027 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6862 YYY= -6.8793 ZZZ= 0.0051 XYY= -2.3760 XXY= -12.1339 XXZ= 0.0008 XZZ= -12.3597 YZZ= 5.8371 YYZ= 0.0022 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1401.3362 YYYY= -610.4950 ZZZZ= -66.5856 XXXY= 38.1848 XXXZ= 0.0989 YYYX= -13.6643 YYYZ= 0.0331 ZZZX= 0.1598 ZZZY= 0.0356 XXYY= -366.6651 XXZZ= -294.1093 YYZZ= -120.2301 XXYZ= 0.0022 YYXZ= 0.0529 ZZXY= 3.0982 N-N= 5.928579138354D+02 E-N=-2.434854723476D+03 KE= 5.304786415058D+02 Exact polarizability: 132.102 -2.716 101.854 -0.018 -0.008 38.997 Approx polarizability: 190.731 -8.486 184.738 -0.025 -0.014 58.220 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001827693 0.000616281 0.000001007 2 6 0.000665600 -0.000135474 -0.000002672 3 6 -0.000102249 0.000075944 0.000000109 4 6 0.000484975 0.000488918 0.000000072 5 6 -0.001056623 -0.000326866 0.000000171 6 6 0.000813452 -0.000825318 0.000000821 7 1 0.000070736 0.000112875 -0.000000173 8 1 0.000072321 -0.000125380 -0.000000052 9 6 0.004499079 0.000891182 -0.000002555 10 8 -0.001949566 0.000243805 -0.000001451 11 8 -0.003171693 -0.001389798 0.000001539 12 1 0.000034197 -0.000116790 0.000000029 13 1 -0.000188982 0.000052427 0.000000164 14 8 -0.000997593 0.000305146 -0.000000476 15 1 0.001030638 0.000061094 0.000003312 16 6 0.001936607 -0.000001046 0.000000079 17 1 -0.000066657 -0.000202935 0.000000070 18 1 -0.000123126 0.000138022 -0.000093289 19 1 -0.000123420 0.000137914 0.000093293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004499079 RMS 0.000938960 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 592.8579138354 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) = -535.359256654 A.U. after 10 cycles Convg = 0.6877D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20333 -19.16979 -19.15203 -10.32950 -10.26216 Alpha occ. eigenvalues -- -10.24760 -10.20431 -10.20158 -10.19988 -10.18957 Alpha occ. eigenvalues -- -10.18743 -1.11510 -1.06119 -1.02134 -0.85639 Alpha occ. eigenvalues -- -0.77900 -0.74313 -0.72577 -0.64428 -0.60584 Alpha occ. eigenvalues -- -0.58877 -0.54154 -0.52051 -0.49075 -0.48975 Alpha occ. eigenvalues -- -0.47896 -0.45792 -0.43790 -0.42391 -0.42309 Alpha occ. eigenvalues -- -0.39206 -0.38988 -0.37814 -0.36398 -0.34715 Alpha occ. eigenvalues -- -0.33689 -0.31357 -0.28760 -0.26040 -0.22493 Alpha virt. eigenvalues -- -0.04787 0.00778 0.05320 0.09579 0.10797 Alpha virt. eigenvalues -- 0.12133 0.14419 0.15497 0.15593 0.16167 Alpha virt. eigenvalues -- 0.17637 0.18312 0.19147 0.23628 0.26411 Alpha virt. eigenvalues -- 0.27070 0.30473 0.33065 0.35198 0.37973 Alpha virt. eigenvalues -- 0.39607 0.48831 0.50017 0.50699 0.51106 Alpha virt. eigenvalues -- 0.52907 0.54409 0.55443 0.56605 0.59043 Alpha virt. eigenvalues -- 0.59597 0.59646 0.60526 0.61039 0.61881 Alpha virt. eigenvalues -- 0.63831 0.64226 0.65884 0.69644 0.70486 Alpha virt. eigenvalues -- 0.72314 0.77206 0.78876 0.81926 0.82968 Alpha virt. eigenvalues -- 0.84316 0.84550 0.85293 0.87937 0.90550 Alpha virt. eigenvalues -- 0.91673 0.92500 0.96084 0.96345 0.97024 Alpha virt. eigenvalues -- 0.98284 1.00474 1.03432 1.05461 1.06663 Alpha virt. eigenvalues -- 1.07450 1.09644 1.15591 1.16578 1.23745 Alpha virt. eigenvalues -- 1.25564 1.27085 1.29154 1.32144 1.32977 Alpha virt. eigenvalues -- 1.37224 1.38042 1.38976 1.44229 1.45626 Alpha virt. eigenvalues -- 1.47411 1.49421 1.49433 1.50867 1.63967 Alpha virt. eigenvalues -- 1.65380 1.69876 1.71698 1.75524 1.75811 Alpha virt. eigenvalues -- 1.77267 1.78461 1.83919 1.84541 1.89042 Alpha virt. eigenvalues -- 1.90721 1.92970 1.97141 1.97734 1.99767 Alpha virt. eigenvalues -- 1.99791 2.01694 2.06419 2.08481 2.09174 Alpha virt. eigenvalues -- 2.11779 2.14408 2.14492 2.23559 2.26176 Alpha virt. eigenvalues -- 2.27531 2.29176 2.29985 2.31526 2.40962 Alpha virt. eigenvalues -- 2.42097 2.45154 2.46174 2.54386 2.55946 Alpha virt. eigenvalues -- 2.61226 2.61725 2.66667 2.69892 2.70735 Alpha virt. eigenvalues -- 2.71923 2.78519 2.81530 2.85405 2.92361 Alpha virt. eigenvalues -- 2.94226 3.00896 3.12648 3.26364 3.43725 Alpha virt. eigenvalues -- 3.96850 4.00736 4.08632 4.11361 4.20460 Alpha virt. eigenvalues -- 4.24255 4.29599 4.41988 4.42615 4.60082 Alpha virt. eigenvalues -- 4.77734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092187 0.427000 -0.057243 -0.031832 -0.018686 0.470539 2 C 0.427000 4.601864 0.510523 -0.013014 -0.041322 -0.029782 3 C -0.057243 0.510523 4.979168 0.541997 -0.030309 -0.040143 4 C -0.031832 -0.013014 0.541997 4.849268 0.523898 -0.030784 5 C -0.018686 -0.041322 -0.030309 0.523898 4.901806 0.516707 6 C 0.470539 -0.029782 -0.040143 -0.030784 0.516707 4.995660 7 H 0.003244 0.000767 0.004136 -0.040973 0.362726 -0.036759 8 H -0.038212 0.003699 0.000480 0.004484 -0.040370 0.358946 9 C 0.363696 -0.043661 0.005986 0.000335 0.004873 -0.049853 10 O -0.066300 -0.003370 0.000441 -0.000009 -0.000059 0.004162 11 O -0.086395 0.002049 -0.000068 0.000000 0.000490 0.002959 12 H 0.007058 -0.035503 0.346249 -0.043789 0.004645 0.000335 13 H 0.000434 0.004643 -0.041441 0.359748 -0.041930 0.004896 14 O -0.064133 0.330595 -0.060489 0.003213 0.000109 0.004215 15 H -0.014558 -0.023492 0.005445 -0.000180 -0.000007 -0.000079 16 C 0.007644 -0.000049 0.000002 0.000000 -0.000001 -0.000371 17 H 0.000129 0.000002 0.000000 0.000000 -0.000001 -0.000067 18 H -0.000211 0.000002 0.000000 0.000000 0.000001 0.000045 19 H -0.000211 0.000002 0.000000 0.000000 0.000001 0.000045 7 8 9 10 11 12 1 C 0.003244 -0.038212 0.363696 -0.066300 -0.086395 0.007058 2 C 0.000767 0.003699 -0.043661 -0.003370 0.002049 -0.035503 3 C 0.004136 0.000480 0.005986 0.000441 -0.000068 0.346249 4 C -0.040973 0.004484 0.000335 -0.000009 0.000000 -0.043789 5 C 0.362726 -0.040370 0.004873 -0.000059 0.000490 0.004645 6 C -0.036759 0.358946 -0.049853 0.004162 0.002959 0.000335 7 H 0.573732 -0.004912 -0.000142 0.000000 -0.000003 -0.000150 8 H -0.004912 0.550942 -0.009434 0.000143 0.010369 0.000015 9 C -0.000142 -0.009434 4.407252 0.448183 0.285526 -0.000140 10 O 0.000000 0.000143 0.448183 8.201134 -0.080745 0.000008 11 O -0.000003 0.010369 0.285526 -0.080745 8.204950 0.000000 12 H -0.000150 0.000015 -0.000140 0.000008 0.000000 0.590171 13 H -0.005108 -0.000175 0.000004 0.000000 0.000000 -0.006360 14 O 0.000002 -0.000042 -0.006901 -0.032895 -0.000029 -0.000274 15 H 0.000000 -0.000017 -0.001349 0.071554 0.000892 -0.000057 16 C 0.000000 -0.000327 -0.023011 0.001186 0.211757 0.000000 17 H 0.000000 -0.000008 0.004033 0.000675 -0.031731 0.000000 18 H 0.000000 0.000021 -0.005264 0.005915 -0.030770 0.000000 19 H 0.000000 0.000021 -0.005264 0.005915 -0.030770 0.000000 13 14 15 16 17 18 1 C 0.000434 -0.064133 -0.014558 0.007644 0.000129 -0.000211 2 C 0.004643 0.330595 -0.023492 -0.000049 0.000002 0.000002 3 C -0.041441 -0.060489 0.005445 0.000002 0.000000 0.000000 4 C 0.359748 0.003213 -0.000180 0.000000 0.000000 0.000000 5 C -0.041930 0.000109 -0.000007 -0.000001 -0.000001 0.000001 6 C 0.004896 0.004215 -0.000079 -0.000371 -0.000067 0.000045 7 H -0.005108 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000175 -0.000042 -0.000017 -0.000327 -0.000008 0.000021 9 C 0.000004 -0.006901 -0.001349 -0.023011 0.004033 -0.005264 10 O 0.000000 -0.032895 0.071554 0.001186 0.000675 0.005915 11 O 0.000000 -0.000029 0.000892 0.211757 -0.031731 -0.030770 12 H -0.006360 -0.000274 -0.000057 0.000000 0.000000 0.000000 13 H 0.584518 -0.000063 0.000004 0.000000 0.000000 0.000000 14 O -0.000063 8.268832 0.214426 0.000013 0.000000 0.000000 15 H 0.000004 0.214426 0.306085 -0.000042 -0.000001 -0.000018 16 C 0.000000 0.000013 -0.000042 4.893727 0.381059 0.373245 17 H 0.000000 0.000000 -0.000001 0.381059 0.529318 -0.030392 18 H 0.000000 0.000000 -0.000018 0.373245 -0.030392 0.552654 19 H 0.000000 0.000000 -0.000018 0.373245 -0.030391 -0.037310 19 1 C -0.000211 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000045 7 H 0.000000 8 H 0.000021 9 C -0.005264 10 O 0.005915 11 O -0.030770 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000018 16 C 0.373245 17 H -0.030391 18 H -0.037310 19 H 0.552654 Mulliken atomic charges: 1 1 C 0.005851 2 C 0.309045 3 C -0.164735 4 C -0.122362 5 C -0.142571 6 C -0.170670 7 H 0.143439 8 H 0.164375 9 C 0.625131 10 O -0.555938 11 O -0.458483 12 H 0.137793 13 H 0.140831 14 O -0.656581 15 H 0.441415 16 C -0.218078 17 H 0.177375 18 H 0.172081 19 H 0.172082 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005851 2 C 0.309045 3 C -0.026942 4 C 0.018469 5 C 0.000867 6 C -0.006295 7 H 0.000000 8 H 0.000000 9 C 0.625131 10 O -0.555938 11 O -0.458483 12 H 0.000000 13 H 0.000000 14 O -0.215166 15 H 0.000000 16 C 0.303460 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.432552 2 C 0.567897 3 C -0.152334 4 C 0.157186 5 C -0.221730 6 C 0.129528 7 H 0.029638 8 H 0.062887 9 C 1.341252 10 O -0.796972 11 O -0.894256 12 H 0.035154 13 H 0.023024 14 O -0.748906 15 H 0.417921 16 C 0.544412 17 H -0.001174 18 H -0.030487 19 H -0.030486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.432552 2 C 0.567897 3 C -0.117180 4 C 0.180210 5 C -0.192093 6 C 0.192414 7 H 0.000000 8 H 0.000000 9 C 1.341252 10 O -0.796972 11 O -0.894256 12 H 0.000000 13 H 0.000000 14 O -0.330985 15 H 0.000000 16 C 0.482265 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1814.6883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9376 Y= -2.8259 Z= 0.0004 Tot= 2.9773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9337 YY= -64.3220 ZZ= -64.2806 XY= 0.7591 XZ= -0.0026 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5784 YY= -4.8099 ZZ= -4.7685 XY= 0.7591 XZ= -0.0026 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.6238 YYY= -9.6876 ZZZ= 0.0053 XYY= -3.5020 XXY= -14.5083 XXZ= 0.0023 XZZ= -12.7309 YZZ= 5.5977 YYZ= 0.0026 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1400.5805 YYYY= -608.8610 ZZZZ= -66.5527 XXXY= 41.8766 XXXZ= 0.0989 YYYX= -14.7106 YYYZ= 0.0332 ZZZX= 0.1600 ZZZY= 0.0356 XXYY= -365.5324 XXZZ= -294.2173 YYZZ= -120.1285 XXYZ= 0.0014 YYXZ= 0.0528 ZZXY= 3.0435 N-N= 5.928579138354D+02 E-N=-2.434867165539D+03 KE= 5.304778237442D+02 Exact polarizability: 131.597 -2.482 101.688 -0.018 -0.008 38.969 Approx polarizability: 189.548 -7.754 184.455 -0.025 -0.014 58.178 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094306 0.000589365 0.000000661 2 6 0.000962882 -0.002232894 -0.000002513 3 6 -0.000843310 0.000342488 0.000000313 4 6 0.000030950 -0.000494210 0.000000328 5 6 0.000303408 -0.000032486 -0.000000041 6 6 -0.000123575 -0.000159052 0.000000990 7 1 -0.000075471 0.000156962 -0.000000229 8 1 0.000117036 -0.000031191 -0.000000148 9 6 0.000071177 -0.002512752 -0.000001599 10 8 -0.000462562 0.001847265 -0.000001735 11 8 0.000593018 0.001401630 0.000000721 12 1 0.000104790 0.000052162 -0.000000097 13 1 -0.000064812 -0.000139381 0.000000105 14 8 -0.000611743 0.002502186 -0.000000664 15 1 -0.000030848 -0.000768357 0.000003507 16 6 -0.000237473 -0.000522381 0.000000394 17 1 0.000069127 0.000127859 -0.000000033 18 1 0.000051700 -0.000063591 -0.000107808 19 1 0.000051398 -0.000063620 0.000107848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512752 RMS 0.000693757 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 592.8579138354 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) = -535.355782382 A.U. after 10 cycles Convg = 0.7054D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20534 -19.16556 -19.15065 -10.32928 -10.26194 Alpha occ. eigenvalues -- -10.25091 -10.20569 -10.20412 -10.20404 -10.19242 Alpha occ. eigenvalues -- -10.18957 -1.11605 -1.05740 -1.02052 -0.85851 Alpha occ. eigenvalues -- -0.78087 -0.74525 -0.72838 -0.64566 -0.60746 Alpha occ. eigenvalues -- -0.58940 -0.54292 -0.52149 -0.49256 -0.48995 Alpha occ. eigenvalues -- -0.48033 -0.45993 -0.43935 -0.42596 -0.42369 Alpha occ. eigenvalues -- -0.39083 -0.38970 -0.38033 -0.36635 -0.34772 Alpha occ. eigenvalues -- -0.33787 -0.31431 -0.28611 -0.26221 -0.22541 Alpha virt. eigenvalues -- -0.04889 0.00581 0.05192 0.09058 0.10524 Alpha virt. eigenvalues -- 0.11738 0.14096 0.14881 0.15933 0.16071 Alpha virt. eigenvalues -- 0.17566 0.18171 0.18248 0.23533 0.26225 Alpha virt. eigenvalues -- 0.26818 0.30575 0.32769 0.35025 0.37879 Alpha virt. eigenvalues -- 0.39522 0.48770 0.49868 0.50445 0.50942 Alpha virt. eigenvalues -- 0.52602 0.54278 0.55230 0.56292 0.58828 Alpha virt. eigenvalues -- 0.59332 0.59591 0.59995 0.60714 0.61838 Alpha virt. eigenvalues -- 0.63855 0.63986 0.65646 0.69662 0.70282 Alpha virt. eigenvalues -- 0.72715 0.77442 0.78760 0.81302 0.82471 Alpha virt. eigenvalues -- 0.83947 0.84207 0.85089 0.87678 0.90522 Alpha virt. eigenvalues -- 0.91542 0.92135 0.96032 0.96273 0.96953 Alpha virt. eigenvalues -- 0.98772 1.00682 1.03326 1.05531 1.06407 Alpha virt. eigenvalues -- 1.07376 1.09478 1.15410 1.16869 1.23568 Alpha virt. eigenvalues -- 1.25891 1.26910 1.29116 1.31962 1.32587 Alpha virt. eigenvalues -- 1.37177 1.38134 1.39013 1.43987 1.45369 Alpha virt. eigenvalues -- 1.47124 1.49150 1.49552 1.50647 1.63812 Alpha virt. eigenvalues -- 1.65298 1.69942 1.72001 1.75816 1.75825 Alpha virt. eigenvalues -- 1.77205 1.78446 1.83974 1.84603 1.89013 Alpha virt. eigenvalues -- 1.90456 1.92996 1.97064 1.97584 1.99694 Alpha virt. eigenvalues -- 1.99806 2.01535 2.06262 2.08232 2.08967 Alpha virt. eigenvalues -- 2.11566 2.14177 2.14290 2.23258 2.26001 Alpha virt. eigenvalues -- 2.27266 2.29161 2.29757 2.31305 2.40846 Alpha virt. eigenvalues -- 2.42191 2.45037 2.46515 2.54392 2.55828 Alpha virt. eigenvalues -- 2.61145 2.61619 2.66404 2.69846 2.70611 Alpha virt. eigenvalues -- 2.71767 2.78342 2.81400 2.85277 2.92664 Alpha virt. eigenvalues -- 2.94142 3.01003 3.12561 3.26294 3.43571 Alpha virt. eigenvalues -- 3.96830 4.01046 4.08274 4.11155 4.20459 Alpha virt. eigenvalues -- 4.24008 4.29374 4.41907 4.42395 4.60193 Alpha virt. eigenvalues -- 4.77652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098225 0.423445 -0.059178 -0.031317 -0.019139 0.470232 2 C 0.423445 4.593951 0.507965 -0.013547 -0.040607 -0.030868 3 C -0.059178 0.507965 4.978489 0.542695 -0.030367 -0.040118 4 C -0.031317 -0.013547 0.542695 4.851703 0.522616 -0.030193 5 C -0.019139 -0.040607 -0.030367 0.522616 4.911421 0.516786 6 C 0.470232 -0.030868 -0.040118 -0.030193 0.516786 5.002181 7 H 0.003461 0.000750 0.004327 -0.042862 0.359869 -0.039728 8 H -0.037757 0.003910 0.000428 0.004641 -0.043655 0.356407 9 C 0.362319 -0.043232 0.006064 0.000346 0.004837 -0.050041 10 O -0.065799 -0.003358 0.000441 -0.000010 -0.000056 0.004191 11 O -0.087475 0.002046 -0.000069 0.000001 0.000499 0.003029 12 H 0.006777 -0.032180 0.347854 -0.042752 0.004462 0.000396 13 H 0.000453 0.004550 -0.039720 0.358984 -0.044293 0.004907 14 O -0.063926 0.336759 -0.060968 0.003224 0.000130 0.004187 15 H -0.014817 -0.022053 0.005472 -0.000187 -0.000003 -0.000095 16 C 0.007724 -0.000044 0.000002 0.000000 -0.000001 -0.000393 17 H 0.000127 0.000002 0.000000 0.000000 -0.000001 -0.000071 18 H -0.000174 0.000001 0.000000 0.000000 0.000001 0.000046 19 H -0.000174 0.000001 0.000000 0.000000 0.000001 0.000046 7 8 9 10 11 12 1 C 0.003461 -0.037757 0.362319 -0.065799 -0.087475 0.006777 2 C 0.000750 0.003910 -0.043232 -0.003358 0.002046 -0.032180 3 C 0.004327 0.000428 0.006064 0.000441 -0.000069 0.347854 4 C -0.042862 0.004641 0.000346 -0.000010 0.000001 -0.042752 5 C 0.359869 -0.043655 0.004837 -0.000056 0.000499 0.004462 6 C -0.039728 0.356407 -0.050041 0.004191 0.003029 0.000396 7 H 0.603886 -0.005310 -0.000146 0.000000 -0.000003 -0.000151 8 H -0.005310 0.572705 -0.009955 0.000144 0.010989 0.000015 9 C -0.000146 -0.009955 4.410755 0.451140 0.280590 -0.000137 10 O 0.000000 0.000144 0.451140 8.187926 -0.081171 0.000008 11 O -0.000003 0.010989 0.280590 -0.081171 8.219149 0.000000 12 H -0.000151 0.000015 -0.000137 0.000008 0.000000 0.567894 13 H -0.005374 -0.000182 0.000004 0.000000 0.000000 -0.006161 14 O 0.000002 -0.000043 -0.006798 -0.032137 -0.000029 -0.000316 15 H 0.000000 -0.000018 -0.000793 0.068899 0.000865 -0.000045 16 C 0.000000 -0.000354 -0.022972 0.001574 0.211467 0.000000 17 H 0.000000 -0.000010 0.004072 0.000696 -0.032790 0.000000 18 H 0.000000 0.000023 -0.004784 0.005818 -0.030768 0.000000 19 H 0.000000 0.000023 -0.004784 0.005819 -0.030767 0.000000 13 14 15 16 17 18 1 C 0.000453 -0.063926 -0.014817 0.007724 0.000127 -0.000174 2 C 0.004550 0.336759 -0.022053 -0.000044 0.000002 0.000001 3 C -0.039720 -0.060968 0.005472 0.000002 0.000000 0.000000 4 C 0.358984 0.003224 -0.000187 0.000000 0.000000 0.000000 5 C -0.044293 0.000130 -0.000003 -0.000001 -0.000001 0.000001 6 C 0.004907 0.004187 -0.000095 -0.000393 -0.000071 0.000046 7 H -0.005374 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000182 -0.000043 -0.000018 -0.000354 -0.000010 0.000023 9 C 0.000004 -0.006798 -0.000793 -0.022972 0.004072 -0.004784 10 O 0.000000 -0.032137 0.068899 0.001574 0.000696 0.005818 11 O 0.000000 -0.000029 0.000865 0.211467 -0.032790 -0.030768 12 H -0.006161 -0.000316 -0.000045 0.000000 0.000000 0.000000 13 H 0.590905 -0.000063 0.000004 0.000000 0.000000 0.000000 14 O -0.000063 8.247127 0.215613 0.000014 0.000000 0.000000 15 H 0.000004 0.215613 0.299029 -0.000039 -0.000001 -0.000017 16 C 0.000000 0.000014 -0.000039 4.893718 0.377688 0.374925 17 H 0.000000 0.000000 -0.000001 0.377688 0.551402 -0.031272 18 H 0.000000 0.000000 -0.000017 0.374925 -0.031272 0.542585 19 H 0.000000 0.000000 -0.000017 0.374925 -0.031271 -0.035635 19 1 C -0.000174 2 C 0.000001 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000046 7 H 0.000000 8 H 0.000023 9 C -0.004784 10 O 0.005819 11 O -0.030767 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000017 16 C 0.374925 17 H -0.031271 18 H -0.035635 19 H 0.542580 Mulliken atomic charges: 1 1 C 0.006992 2 C 0.312509 3 C -0.163317 4 C -0.123342 5 C -0.142500 6 C -0.170901 7 H 0.121278 8 H 0.148000 9 C 0.623516 10 O -0.544124 11 O -0.465563 12 H 0.154337 13 H 0.135986 14 O -0.642777 15 H 0.448206 16 C -0.218233 17 H 0.161430 18 H 0.179251 19 H 0.179254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006992 2 C 0.312509 3 C -0.008980 4 C 0.012643 5 C -0.021223 6 C -0.022901 7 H 0.000000 8 H 0.000000 9 C 0.623516 10 O -0.544124 11 O -0.465563 12 H 0.000000 13 H 0.000000 14 O -0.194572 15 H 0.000000 16 C 0.301703 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.432131 2 C 0.571323 3 C -0.146935 4 C 0.155372 5 C -0.228175 6 C 0.130048 7 H 0.011518 8 H 0.051724 9 C 1.332202 10 O -0.779265 11 O -0.899247 12 H 0.048205 13 H 0.018792 14 O -0.733254 15 H 0.421245 16 C 0.542977 17 H -0.014875 18 H -0.024764 19 H -0.024760 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.432131 2 C 0.571323 3 C -0.098730 4 C 0.174164 5 C -0.216657 6 C 0.181772 7 H 0.000000 8 H 0.000000 9 C 1.332202 10 O -0.779265 11 O -0.899247 12 H 0.000000 13 H 0.000000 14 O -0.312009 15 H 0.000000 16 C 0.478577 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1815.1679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9627 Y= -1.8462 Z= 0.0003 Tot= 2.0821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2262 YY= -64.6840 ZZ= -64.2710 XY= 1.2182 XZ= -0.0026 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5009 YY= -4.9569 ZZ= -4.5440 XY= 1.2182 XZ= -0.0026 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2947 YYY= -3.8939 ZZZ= 0.0053 XYY= -3.9234 XXY= -9.5441 XXZ= 0.0019 XZZ= -12.8885 YZZ= 6.1129 YYZ= 0.0022 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1406.4338 YYYY= -613.0098 ZZZZ= -66.4991 XXXY= 42.9332 XXXZ= 0.0996 YYYX= -10.1732 YYYZ= 0.0326 ZZZX= 0.1596 ZZZY= 0.0355 XXYY= -370.1363 XXZZ= -293.9271 YYZZ= -120.3848 XXYZ= 0.0019 YYXZ= 0.0531 ZZXY= 3.3736 N-N= 5.928579138354D+02 E-N=-2.434779437900D+03 KE= 5.304736255885D+02 Exact polarizability: 131.389 -2.738 102.276 -0.018 -0.008 38.918 Approx polarizability: 189.030 -8.517 186.049 -0.025 -0.014 58.121 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106182 -0.000503728 0.000000819 2 6 -0.001012743 0.002238527 -0.000002781 3 6 0.000901584 -0.000478438 0.000000018 4 6 0.000019355 0.000626190 0.000000151 5 6 -0.000420318 -0.000007821 0.000000016 6 6 0.000220841 0.000086186 0.000000853 7 1 0.000100189 -0.000194393 -0.000000153 8 1 -0.000153255 0.000028272 -0.000000049 9 6 -0.000017212 0.002553056 -0.000001862 10 8 0.000451988 -0.001886523 -0.000001692 11 8 -0.000599790 -0.001403219 0.000001093 12 1 -0.000093773 -0.000006084 0.000000031 13 1 0.000063574 0.000111975 0.000000090 14 8 0.000598812 -0.002496583 -0.000000314 15 1 0.000057499 0.000770510 0.000003395 16 6 0.000169700 0.000568636 0.000000310 17 1 -0.000080452 -0.000149478 0.000000055 18 1 -0.000049717 0.000071515 0.000102864 19 1 -0.000050101 0.000071399 -0.000102845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553056 RMS 0.000704405 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 592.8579138354 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) = -535.357406707 A.U. after 8 cycles Convg = 0.5518D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20433 -19.16766 -19.15134 -10.32939 -10.26205 Alpha occ. eigenvalues -- -10.24926 -10.20499 -10.20281 -10.20200 -10.18992 Alpha occ. eigenvalues -- -10.18956 -1.11556 -1.05928 -1.02094 -0.85744 Alpha occ. eigenvalues -- -0.77993 -0.74418 -0.72707 -0.64495 -0.60663 Alpha occ. eigenvalues -- -0.58906 -0.54221 -0.52102 -0.49166 -0.48977 Alpha occ. eigenvalues -- -0.47964 -0.45891 -0.43865 -0.42452 -0.42376 Alpha occ. eigenvalues -- -0.39142 -0.38965 -0.37935 -0.36516 -0.34753 Alpha occ. eigenvalues -- -0.33738 -0.31394 -0.28686 -0.26130 -0.22518 Alpha virt. eigenvalues -- -0.04838 0.00680 0.05255 0.09340 0.10668 Alpha virt. eigenvalues -- 0.11940 0.14263 0.15198 0.15754 0.16137 Alpha virt. eigenvalues -- 0.17584 0.18243 0.18670 0.23578 0.26321 Alpha virt. eigenvalues -- 0.26943 0.30523 0.32917 0.35108 0.37926 Alpha virt. eigenvalues -- 0.39562 0.48802 0.49933 0.50582 0.51025 Alpha virt. eigenvalues -- 0.52755 0.54345 0.55339 0.56447 0.58938 Alpha virt. eigenvalues -- 0.59441 0.59651 0.60257 0.60871 0.61856 Alpha virt. eigenvalues -- 0.63838 0.64112 0.65768 0.69660 0.70383 Alpha virt. eigenvalues -- 0.72505 0.77325 0.78817 0.81615 0.82740 Alpha virt. eigenvalues -- 0.84216 0.84289 0.85186 0.87804 0.90550 Alpha virt. eigenvalues -- 0.91599 0.92312 0.96155 0.96217 0.96991 Alpha virt. eigenvalues -- 0.98524 1.00585 1.03377 1.05500 1.06532 Alpha virt. eigenvalues -- 1.07411 1.09555 1.15501 1.16721 1.23658 Alpha virt. eigenvalues -- 1.25733 1.26992 1.29136 1.32053 1.32782 Alpha virt. eigenvalues -- 1.37202 1.38089 1.38994 1.44109 1.45497 Alpha virt. eigenvalues -- 1.47268 1.49285 1.49491 1.50757 1.63891 Alpha virt. eigenvalues -- 1.65339 1.69909 1.71854 1.75668 1.75820 Alpha virt. eigenvalues -- 1.77240 1.78452 1.83947 1.84573 1.89028 Alpha virt. eigenvalues -- 1.90589 1.92983 1.97106 1.97655 1.99743 Alpha virt. eigenvalues -- 1.99788 2.01614 2.06341 2.08357 2.09070 Alpha virt. eigenvalues -- 2.11673 2.14293 2.14391 2.23409 2.26089 Alpha virt. eigenvalues -- 2.27400 2.29168 2.29872 2.31416 2.40905 Alpha virt. eigenvalues -- 2.42145 2.45096 2.46346 2.54388 2.55887 Alpha virt. eigenvalues -- 2.61186 2.61673 2.66536 2.69869 2.70674 Alpha virt. eigenvalues -- 2.71845 2.78431 2.81466 2.85341 2.92513 Alpha virt. eigenvalues -- 2.94184 3.00949 3.12605 3.26329 3.43648 Alpha virt. eigenvalues -- 3.96842 4.00892 4.08454 4.11259 4.20459 Alpha virt. eigenvalues -- 4.24132 4.29487 4.41949 4.42504 4.60138 Alpha virt. eigenvalues -- 4.77693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095247 0.425224 -0.058193 -0.031591 -0.018898 0.470376 2 C 0.425224 4.597813 0.509257 -0.013274 -0.040962 -0.030315 3 C -0.058193 0.509257 4.978787 0.542363 -0.030333 -0.040141 4 C -0.031591 -0.013274 0.542363 4.850437 0.523278 -0.030482 5 C -0.018898 -0.040962 -0.030333 0.523278 4.906500 0.516737 6 C 0.470376 -0.030315 -0.040141 -0.030482 0.516737 4.998880 7 H 0.003350 0.000759 0.004230 -0.041909 0.361414 -0.038218 8 H -0.037999 0.003803 0.000454 0.004562 -0.041988 0.357748 9 C 0.362984 -0.043443 0.006025 0.000340 0.004855 -0.049951 10 O -0.066044 -0.003366 0.000441 -0.000010 -0.000058 0.004177 11 O -0.086928 0.002048 -0.000069 0.000001 0.000495 0.002995 12 H 0.006917 -0.033812 0.347111 -0.043274 0.004552 0.000366 13 H 0.000444 0.004596 -0.040586 0.359372 -0.043106 0.004902 14 O -0.064035 0.333679 -0.060728 0.003220 0.000119 0.004202 15 H -0.014692 -0.022767 0.005460 -0.000184 -0.000005 -0.000087 16 C 0.007683 -0.000047 0.000002 0.000000 -0.000001 -0.000382 17 H 0.000128 0.000002 0.000000 0.000000 -0.000001 -0.000069 18 H -0.000208 0.000001 0.000000 0.000000 0.000001 0.000046 19 H -0.000176 0.000002 0.000000 0.000000 0.000001 0.000045 7 8 9 10 11 12 1 C 0.003350 -0.037999 0.362984 -0.066044 -0.086928 0.006917 2 C 0.000759 0.003803 -0.043443 -0.003366 0.002048 -0.033812 3 C 0.004230 0.000454 0.006025 0.000441 -0.000069 0.347111 4 C -0.041909 0.004562 0.000340 -0.000010 0.000001 -0.043274 5 C 0.361414 -0.041988 0.004855 -0.000058 0.000495 0.004552 6 C -0.038218 0.357748 -0.049951 0.004177 0.002995 0.000366 7 H 0.588575 -0.005106 -0.000144 0.000000 -0.000003 -0.000150 8 H -0.005106 0.561692 -0.009689 0.000143 0.010677 0.000015 9 C -0.000144 -0.009689 4.409043 0.449647 0.283049 -0.000139 10 O 0.000000 0.000143 0.449647 8.194558 -0.080958 0.000008 11 O -0.000003 0.010677 0.283049 -0.080958 8.212058 0.000000 12 H -0.000150 0.000015 -0.000139 0.000008 0.000000 0.578897 13 H -0.005239 -0.000179 0.000004 0.000000 0.000000 -0.006259 14 O 0.000002 -0.000043 -0.006852 -0.032513 -0.000029 -0.000294 15 H 0.000000 -0.000017 -0.001065 0.070215 0.000879 -0.000051 16 C 0.000000 -0.000341 -0.022995 0.001381 0.211617 0.000000 17 H 0.000000 -0.000009 0.004053 0.000685 -0.032260 0.000000 18 H 0.000000 0.000021 -0.004935 0.005812 -0.030372 0.000000 19 H 0.000000 0.000022 -0.005112 0.005921 -0.031169 0.000000 13 14 15 16 17 18 1 C 0.000444 -0.064035 -0.014692 0.007683 0.000128 -0.000208 2 C 0.004596 0.333679 -0.022767 -0.000047 0.000002 0.000001 3 C -0.040586 -0.060728 0.005460 0.000002 0.000000 0.000000 4 C 0.359372 0.003220 -0.000184 0.000000 0.000000 0.000000 5 C -0.043106 0.000119 -0.000005 -0.000001 -0.000001 0.000001 6 C 0.004902 0.004202 -0.000087 -0.000382 -0.000069 0.000046 7 H -0.005239 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000179 -0.000043 -0.000017 -0.000341 -0.000009 0.000021 9 C 0.000004 -0.006852 -0.001065 -0.022995 0.004053 -0.004935 10 O 0.000000 -0.032513 0.070215 0.001381 0.000685 0.005812 11 O 0.000000 -0.000029 0.000879 0.211617 -0.032260 -0.030372 12 H -0.006259 -0.000294 -0.000051 0.000000 0.000000 0.000000 13 H 0.587695 -0.000063 0.000004 0.000000 0.000000 0.000000 14 O -0.000063 8.257988 0.215044 0.000014 0.000000 0.000000 15 H 0.000004 0.215044 0.302518 -0.000041 -0.000001 -0.000017 16 C 0.000000 0.000014 -0.000041 4.893743 0.379464 0.375814 17 H 0.000000 0.000000 -0.000001 0.379464 0.540248 -0.029981 18 H 0.000000 0.000000 -0.000017 0.375814 -0.029981 0.537517 19 H 0.000000 0.000000 -0.000018 0.372248 -0.031693 -0.036464 19 1 C -0.000176 2 C 0.000002 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000045 7 H 0.000000 8 H 0.000022 9 C -0.005112 10 O 0.005921 11 O -0.031169 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000018 16 C 0.372248 17 H -0.031693 18 H -0.036464 19 H 0.557863 Mulliken atomic charges: 1 1 C 0.006412 2 C 0.310804 3 C -0.164081 4 C -0.122850 5 C -0.142600 6 C -0.170828 7 H 0.132439 8 H 0.156232 9 C 0.624323 10 O -0.550040 11 O -0.462030 12 H 0.146113 13 H 0.138415 14 O -0.649712 15 H 0.444828 16 C -0.218158 17 H 0.169435 18 H 0.182765 19 H 0.168531 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006412 2 C 0.310804 3 C -0.017968 4 C 0.015565 5 C -0.010161 6 C -0.014595 7 H 0.000000 8 H 0.000000 9 C 0.624323 10 O -0.550040 11 O -0.462030 12 H 0.000000 13 H 0.000000 14 O -0.204884 15 H 0.000000 16 C 0.302573 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.432331 2 C 0.569654 3 C -0.149687 4 C 0.156336 5 C -0.225013 6 C 0.129736 7 H 0.020637 8 H 0.057332 9 C 1.336762 10 O -0.788134 11 O -0.896778 12 H 0.041718 13 H 0.020911 14 O -0.741134 15 H 0.419582 16 C 0.543695 17 H -0.007995 18 H -0.021577 19 H -0.033712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.432331 2 C 0.569654 3 C -0.107970 4 C 0.177247 5 C -0.204376 6 C 0.187067 7 H 0.000000 8 H 0.000000 9 C 1.336762 10 O -0.788134 11 O -0.896778 12 H 0.000000 13 H 0.000000 14 O -0.321552 15 H 0.000000 16 C 0.480411 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1814.9257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9496 Y= -2.3368 Z= -0.1867 Tot= 2.5292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0787 YY= -64.5008 ZZ= -64.2760 XY= 0.9885 XZ= 0.0806 YZ= 0.0196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5398 YY= -4.8823 ZZ= -4.6575 XY= 0.9885 XZ= 0.0806 YZ= 0.0196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4511 YYY= -6.7989 ZZZ= -0.2657 XYY= -3.7099 XXY= -12.0312 XXZ= -1.2308 XZZ= -12.8080 YZZ= 5.8549 YYZ= -0.2951 XYZ= 0.0283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1403.4832 YYYY= -610.9031 ZZZZ= -66.5271 XXXY= 42.4145 XXXZ= 2.0816 YYYX= -12.4504 YYYZ= 0.1007 ZZZX= 0.4365 ZZZY= 0.0659 XXYY= -367.8130 XXZZ= -294.0755 YYZZ= -120.2554 XXYZ= 0.2587 YYXZ= -0.0682 ZZXY= 3.2083 N-N= 5.928579138354D+02 E-N=-2.434823494429D+03 KE= 5.304757060937D+02 Exact polarizability: 131.490 -2.610 101.978 -0.070 0.018 38.944 Approx polarizability: 189.283 -8.134 185.239 -0.067 0.013 58.150 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000469 0.000048803 0.000123929 2 6 -0.000024514 -0.000004837 -0.000326393 3 6 0.000029727 -0.000067012 0.000313081 4 6 0.000021274 0.000067614 0.000130435 5 6 -0.000063110 -0.000019548 0.000303349 6 6 0.000054810 -0.000039209 0.000137705 7 1 0.000008257 -0.000001304 -0.000234095 8 1 -0.000013831 0.000007580 -0.000204157 9 6 0.000022134 0.000028618 -0.000614892 10 8 -0.000001520 -0.000035208 0.000672441 11 8 -0.000004290 0.000004162 0.000518124 12 1 0.000000597 0.000013756 -0.000241022 13 1 -0.000001065 -0.000012220 -0.000202512 14 8 -0.000012273 -0.000011158 0.000704333 15 1 0.000019627 -0.000001320 -0.000579430 16 6 -0.000031756 0.000012388 -0.000562010 17 1 -0.000003237 -0.000000173 -0.000149731 18 1 -0.000001830 -0.000130022 0.000095386 19 1 0.000001470 0.000139090 0.000115458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704333 RMS 0.000225497 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. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.8579138354 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 181 RedAO= T NBF= 181 NBsUse= 181 1.00D-06 NBFU= 181 The nuclear repulsion energy is now 592.8579138354 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) = -535.357407230 A.U. after 8 cycles Convg = 0.6104D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 90.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20433 -19.16766 -19.15133 -10.32939 -10.26205 Alpha occ. eigenvalues -- -10.24925 -10.20499 -10.20281 -10.20200 -10.18992 Alpha occ. eigenvalues -- -10.18957 -1.11556 -1.05928 -1.02094 -0.85744 Alpha occ. eigenvalues -- -0.77993 -0.74418 -0.72707 -0.64495 -0.60663 Alpha occ. eigenvalues -- -0.58906 -0.54221 -0.52102 -0.49165 -0.48977 Alpha occ. eigenvalues -- -0.47964 -0.45892 -0.43865 -0.42452 -0.42376 Alpha occ. eigenvalues -- -0.39142 -0.38965 -0.37935 -0.36516 -0.34753 Alpha occ. eigenvalues -- -0.33738 -0.31394 -0.28686 -0.26130 -0.22518 Alpha virt. eigenvalues -- -0.04838 0.00680 0.05255 0.09340 0.10669 Alpha virt. eigenvalues -- 0.11941 0.14263 0.15198 0.15754 0.16138 Alpha virt. eigenvalues -- 0.17584 0.18243 0.18670 0.23578 0.26321 Alpha virt. eigenvalues -- 0.26943 0.30523 0.32917 0.35108 0.37926 Alpha virt. eigenvalues -- 0.39562 0.48802 0.49933 0.50582 0.51025 Alpha virt. eigenvalues -- 0.52755 0.54345 0.55339 0.56447 0.58938 Alpha virt. eigenvalues -- 0.59441 0.59651 0.60257 0.60871 0.61856 Alpha virt. eigenvalues -- 0.63838 0.64112 0.65768 0.69660 0.70383 Alpha virt. eigenvalues -- 0.72505 0.77325 0.78817 0.81615 0.82739 Alpha virt. eigenvalues -- 0.84216 0.84289 0.85186 0.87804 0.90550 Alpha virt. eigenvalues -- 0.91599 0.92313 0.96155 0.96217 0.96991 Alpha virt. eigenvalues -- 0.98524 1.00585 1.03377 1.05500 1.06532 Alpha virt. eigenvalues -- 1.07411 1.09555 1.15501 1.16721 1.23658 Alpha virt. eigenvalues -- 1.25733 1.26992 1.29136 1.32053 1.32782 Alpha virt. eigenvalues -- 1.37202 1.38089 1.38994 1.44109 1.45497 Alpha virt. eigenvalues -- 1.47268 1.49284 1.49491 1.50757 1.63891 Alpha virt. eigenvalues -- 1.65339 1.69909 1.71854 1.75668 1.75820 Alpha virt. eigenvalues -- 1.77240 1.78452 1.83947 1.84573 1.89028 Alpha virt. eigenvalues -- 1.90589 1.92982 1.97106 1.97655 1.99743 Alpha virt. eigenvalues -- 1.99787 2.01614 2.06341 2.08357 2.09070 Alpha virt. eigenvalues -- 2.11673 2.14293 2.14391 2.23409 2.26089 Alpha virt. eigenvalues -- 2.27400 2.29168 2.29871 2.31416 2.40905 Alpha virt. eigenvalues -- 2.42145 2.45096 2.46345 2.54388 2.55887 Alpha virt. eigenvalues -- 2.61186 2.61673 2.66536 2.69869 2.70674 Alpha virt. eigenvalues -- 2.71844 2.78431 2.81466 2.85341 2.92513 Alpha virt. eigenvalues -- 2.94184 3.00949 3.12605 3.26329 3.43648 Alpha virt. eigenvalues -- 3.96842 4.00892 4.08454 4.11259 4.20459 Alpha virt. eigenvalues -- 4.24132 4.29487 4.41949 4.42504 4.60138 Alpha virt. eigenvalues -- 4.77693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095247 0.425224 -0.058193 -0.031591 -0.018898 0.470377 2 C 0.425224 4.597812 0.509257 -0.013274 -0.040962 -0.030315 3 C -0.058193 0.509257 4.978789 0.542363 -0.030333 -0.040141 4 C -0.031591 -0.013274 0.542363 4.850438 0.523279 -0.030482 5 C -0.018898 -0.040962 -0.030333 0.523279 4.906500 0.516736 6 C 0.470377 -0.030315 -0.040141 -0.030482 0.516736 4.998878 7 H 0.003350 0.000759 0.004230 -0.041910 0.361414 -0.038218 8 H -0.037999 0.003803 0.000454 0.004562 -0.041988 0.357748 9 C 0.362983 -0.043443 0.006025 0.000340 0.004855 -0.049950 10 O -0.066044 -0.003366 0.000441 -0.000010 -0.000058 0.004177 11 O -0.086928 0.002048 -0.000069 0.000001 0.000495 0.002995 12 H 0.006917 -0.033813 0.347110 -0.043274 0.004552 0.000366 13 H 0.000444 0.004596 -0.040587 0.359371 -0.043106 0.004902 14 O -0.064035 0.333678 -0.060728 0.003220 0.000119 0.004202 15 H -0.014693 -0.022767 0.005460 -0.000184 -0.000005 -0.000087 16 C 0.007683 -0.000047 0.000002 0.000000 -0.000001 -0.000382 17 H 0.000128 0.000002 0.000000 0.000000 -0.000001 -0.000069 18 H -0.000176 0.000002 0.000000 0.000000 0.000001 0.000045 19 H -0.000208 0.000001 0.000000 0.000000 0.000001 0.000046 7 8 9 10 11 12 1 C 0.003350 -0.037999 0.362983 -0.066044 -0.086928 0.006917 2 C 0.000759 0.003803 -0.043443 -0.003366 0.002048 -0.033813 3 C 0.004230 0.000454 0.006025 0.000441 -0.000069 0.347110 4 C -0.041910 0.004562 0.000340 -0.000010 0.000001 -0.043274 5 C 0.361414 -0.041988 0.004855 -0.000058 0.000495 0.004552 6 C -0.038218 0.357748 -0.049950 0.004177 0.002995 0.000366 7 H 0.588573 -0.005106 -0.000144 0.000000 -0.000003 -0.000150 8 H -0.005106 0.561687 -0.009689 0.000143 0.010677 0.000015 9 C -0.000144 -0.009689 4.409040 0.449647 0.283050 -0.000139 10 O 0.000000 0.000143 0.449647 8.194556 -0.080958 0.000008 11 O -0.000003 0.010677 0.283050 -0.080958 8.212056 0.000000 12 H -0.000150 0.000015 -0.000139 0.000008 0.000000 0.578904 13 H -0.005239 -0.000179 0.000004 0.000000 0.000000 -0.006259 14 O 0.000002 -0.000043 -0.006852 -0.032514 -0.000029 -0.000294 15 H 0.000000 -0.000017 -0.001065 0.070216 0.000879 -0.000051 16 C 0.000000 -0.000341 -0.022995 0.001380 0.211616 0.000000 17 H 0.000000 -0.000009 0.004053 0.000685 -0.032260 0.000000 18 H 0.000000 0.000022 -0.005111 0.005920 -0.031170 0.000000 19 H 0.000000 0.000021 -0.004935 0.005812 -0.030372 0.000000 13 14 15 16 17 18 1 C 0.000444 -0.064035 -0.014693 0.007683 0.000128 -0.000176 2 C 0.004596 0.333678 -0.022767 -0.000047 0.000002 0.000002 3 C -0.040587 -0.060728 0.005460 0.000002 0.000000 0.000000 4 C 0.359371 0.003220 -0.000184 0.000000 0.000000 0.000000 5 C -0.043106 0.000119 -0.000005 -0.000001 -0.000001 0.000001 6 C 0.004902 0.004202 -0.000087 -0.000382 -0.000069 0.000045 7 H -0.005239 0.000002 0.000000 0.000000 0.000000 0.000000 8 H -0.000179 -0.000043 -0.000017 -0.000341 -0.000009 0.000022 9 C 0.000004 -0.006852 -0.001065 -0.022995 0.004053 -0.005111 10 O 0.000000 -0.032514 0.070216 0.001380 0.000685 0.005920 11 O 0.000000 -0.000029 0.000879 0.211616 -0.032260 -0.031170 12 H -0.006259 -0.000294 -0.000051 0.000000 0.000000 0.000000 13 H 0.587701 -0.000063 0.000004 0.000000 0.000000 0.000000 14 O -0.000063 8.257993 0.215043 0.000014 0.000000 0.000000 15 H 0.000004 0.215043 0.302519 -0.000041 -0.000001 -0.000018 16 C 0.000000 0.000014 -0.000041 4.893745 0.379464 0.372248 17 H 0.000000 0.000000 -0.000001 0.379464 0.540242 -0.031693 18 H 0.000000 0.000000 -0.000018 0.372248 -0.031693 0.557863 19 H 0.000000 0.000000 -0.000017 0.375814 -0.029981 -0.036464 19 1 C -0.000208 2 C 0.000001 3 C 0.000000 4 C 0.000000 5 C 0.000001 6 C 0.000046 7 H 0.000000 8 H 0.000021 9 C -0.004935 10 O 0.005812 11 O -0.030372 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 H -0.000017 16 C 0.375814 17 H -0.029981 18 H -0.036464 19 H 0.537513 Mulliken atomic charges: 1 1 C 0.006411 2 C 0.310804 3 C -0.164081 4 C -0.122850 5 C -0.142600 6 C -0.170827 7 H 0.132440 8 H 0.156237 9 C 0.624325 10 O -0.550038 11 O -0.462030 12 H 0.146108 13 H 0.138411 14 O -0.649714 15 H 0.444827 16 C -0.218159 17 H 0.169439 18 H 0.168531 19 H 0.182768 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006411 2 C 0.310804 3 C -0.017974 4 C 0.015561 5 C -0.010161 6 C -0.014591 7 H 0.000000 8 H 0.000000 9 C 0.624325 10 O -0.550038 11 O -0.462030 12 H 0.000000 13 H 0.000000 14 O -0.204887 15 H 0.000000 16 C 0.302578 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.432324 2 C 0.569652 3 C -0.149687 4 C 0.156333 5 C -0.225012 6 C 0.129735 7 H 0.020638 8 H 0.057335 9 C 1.336756 10 O -0.788131 11 O -0.896777 12 H 0.041713 13 H 0.020907 14 O -0.741138 15 H 0.419584 16 C 0.543694 17 H -0.007991 18 H -0.033713 19 H -0.021573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.432324 2 C 0.569652 3 C -0.107974 4 C 0.177241 5 C -0.204374 6 C 0.187070 7 H 0.000000 8 H 0.000000 9 C 1.336756 10 O -0.788131 11 O -0.896777 12 H 0.000000 13 H 0.000000 14 O -0.321554 15 H 0.000000 16 C 0.480417 17 H 0.000000 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1814.9258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9498 Y= -2.3368 Z= 0.1874 Tot= 2.5294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0789 YY= -64.5008 ZZ= -64.2760 XY= 0.9885 XZ= -0.0858 YZ= -0.0209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5397 YY= -4.8822 ZZ= -4.6574 XY= 0.9885 XZ= -0.0858 YZ= -0.0209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.4531 YYY= -6.7995 ZZZ= 0.2763 XYY= -3.7102 XXY= -12.0315 XXZ= 1.2350 XZZ= -12.8090 YZZ= 5.8548 YYZ= 0.2998 XYZ= -0.0221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1403.4866 YYYY= -610.9029 ZZZZ= -66.5266 XXXY= 42.4151 XXXZ= -1.8832 YYYX= -12.4505 YYYZ= -0.0348 ZZZX= -0.1169 ZZZY= 0.0052 XXYY= -367.8130 XXZZ= -294.0740 YYZZ= -120.2555 XXYZ= -0.2555 YYXZ= 0.1742 ZZXY= 3.2084 N-N= 5.928579138354D+02 E-N=-2.434823491881D+03 KE= 5.304757057249D+02 Exact polarizability: 131.490 -2.610 101.978 0.035 -0.033 38.944 Approx polarizability: 189.282 -8.134 185.239 0.017 -0.041 58.150 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000250 0.000048644 -0.000122449 2 6 -0.000024417 -0.000005437 0.000321096 3 6 0.000029425 -0.000067000 -0.000312758 4 6 0.000021053 0.000067209 -0.000129959 5 6 -0.000062781 -0.000019508 -0.000303370 6 6 0.000054413 -0.000038920 -0.000135857 7 1 0.000008309 -0.000001238 0.000233713 8 1 -0.000013737 0.000007690 0.000203959 9 6 0.000020645 0.000028017 0.000611433 10 8 -0.000001080 -0.000035117 -0.000675867 11 8 -0.000003145 0.000004852 -0.000516309 12 1 0.000000720 0.000013895 0.000240957 13 1 -0.000000911 -0.000012222 0.000202704 14 8 -0.000012325 -0.000010686 -0.000705311 15 1 0.000019407 -0.000001439 0.000586329 16 6 -0.000032345 0.000012394 0.000562714 17 1 -0.000003142 -0.000000035 0.000149754 18 1 0.000001824 0.000139079 -0.000115440 19 1 -0.000002164 -0.000130179 -0.000095341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705311 RMS 0.000225638 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.7695858292D-04 Isotropic polarizability= 90.81 Bohr**3. 1 2 3 1 0.131500D+03 2 -0.261133D+01 0.101979D+03 3 -0.180107D-01 -0.772079D-02 0.389431D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.8023730182D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.4919117079D-03 Max difference in off-diagonal hyperpolarizabilities= 7.6128892485D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.302725D+03 K= 2 block: 1 2 1 0.551228D+02 2 0.677364D+02 -0.155742D+03 K= 3 block: 1 2 3 1 0.462270D-01 2 -0.198346D-01 0.940412D-02 3 -0.277534D+02 0.136196D+02 0.128023D-01 Full mass-weighted force constant matrix: Low frequencies --- -7.4714 -4.6800 -0.0015 -0.0008 0.0009 3.8399 Low frequencies --- 76.5368 107.8046 141.0507 Diagonal vibrational polarizability: 19.5426595 12.7988263 17.1773346 Diagonal vibrational hyperpolarizability: 81.7950526 -22.5291497 -0.0761401 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 -- 76.5295 107.8021 141.0505 Red. masses -- 4.3359 1.9158 1.6660 Frc consts -- 0.0150 0.0131 0.0195 IR Inten -- 0.6610 1.2833 0.2817 Raman Activ -- 1.9167 0.4815 1.3695 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.05 2 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 3 6 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.03 4 6 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.02 6 6 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.04 7 1 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.04 8 1 0.00 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 -0.06 9 6 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.01 10 8 0.00 0.00 0.28 0.00 0.00 0.08 0.00 0.00 0.14 11 8 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.10 12 1 0.00 0.00 -0.31 0.00 0.00 0.09 0.00 0.00 0.06 13 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.13 14 8 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.06 15 1 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 0.03 17 1 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 0.60 18 1 0.12 0.22 -0.14 -0.09 0.44 0.44 -0.16 -0.46 -0.22 19 1 -0.12 -0.22 -0.13 0.09 -0.44 0.44 0.16 0.46 -0.22 4 5 6 A A A Frequencies -- 175.6379 178.1373 263.0777 Red. masses -- 4.3428 3.8433 5.3665 Frc consts -- 0.0789 0.0719 0.2188 IR Inten -- 2.0595 1.2266 0.8915 Raman Activ -- 1.7894 0.8296 2.1619 Depolar (P) -- 0.7500 0.6792 0.7500 Depolar (U) -- 0.8571 0.8090 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.12 0.00 0.00 0.00 0.31 2 6 0.00 0.00 -0.04 0.05 0.05 0.00 0.00 0.00 0.18 3 6 0.00 0.00 0.16 0.03 -0.06 0.00 0.00 0.00 0.25 4 6 0.00 0.00 0.13 -0.07 -0.10 0.00 0.00 0.00 -0.11 5 6 0.00 0.00 -0.12 -0.15 -0.03 0.00 0.00 0.00 -0.24 6 6 0.00 0.00 -0.18 -0.12 0.08 0.00 0.00 0.00 0.14 7 1 0.00 0.00 -0.22 -0.23 -0.06 0.00 0.00 0.00 -0.55 8 1 0.00 0.00 -0.29 -0.18 0.15 0.00 0.00 0.00 0.16 9 6 0.00 0.00 0.11 -0.01 0.11 0.00 0.00 0.00 0.04 10 8 0.00 0.00 0.12 -0.07 0.08 0.00 0.00 0.00 -0.06 11 8 0.00 0.00 0.26 0.11 0.01 0.00 0.00 0.00 -0.15 12 1 0.00 0.00 0.29 0.10 -0.12 0.00 0.00 0.00 0.28 13 1 0.00 0.00 0.28 -0.09 -0.18 0.00 0.00 0.00 -0.31 14 8 0.00 0.00 -0.21 0.13 0.08 0.00 0.00 0.00 -0.24 15 1 0.00 0.00 -0.19 0.13 0.14 0.00 0.00 0.00 -0.22 16 6 0.00 0.00 -0.15 0.07 -0.31 0.00 0.00 0.00 0.05 17 1 0.00 0.00 -0.40 0.29 -0.41 0.00 0.00 0.00 0.15 18 1 0.29 0.09 -0.19 -0.07 -0.38 0.00 -0.15 -0.01 0.09 19 1 -0.29 -0.09 -0.19 -0.07 -0.38 0.00 0.15 0.01 0.09 7 8 9 A A A Frequencies -- 336.6940 360.8816 440.8519 Red. masses -- 4.9374 6.1875 3.6955 Frc consts -- 0.3298 0.4748 0.4232 IR Inten -- 3.7800 18.7829 0.0001 Raman Activ -- 2.6507 0.0177 0.0641 Depolar (P) -- 0.2069 0.1939 0.7500 Depolar (U) -- 0.3429 0.3249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 -0.11 0.00 0.00 0.00 0.30 2 6 0.05 -0.07 0.00 -0.08 -0.08 0.00 0.00 0.00 0.06 3 6 0.07 -0.01 0.00 -0.07 0.02 0.00 0.00 0.00 -0.23 4 6 0.17 0.04 0.00 -0.03 0.04 0.00 0.00 0.00 0.20 5 6 0.15 0.06 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 6 6 0.12 0.01 0.00 0.01 -0.12 0.00 0.00 0.00 -0.20 7 1 0.15 0.05 0.00 0.11 0.00 0.00 0.00 0.00 -0.12 8 1 0.19 -0.07 0.00 0.05 -0.16 0.00 0.00 0.00 -0.57 9 6 -0.13 0.03 0.00 0.08 0.15 0.00 0.00 0.00 0.10 10 8 -0.01 0.07 0.00 0.26 0.24 0.00 0.00 0.00 -0.06 11 8 -0.23 0.07 0.00 0.05 0.22 0.00 0.00 0.00 -0.05 12 1 -0.02 0.07 0.00 -0.11 0.06 0.00 0.00 0.00 -0.52 13 1 0.17 0.07 0.00 -0.02 0.09 0.00 0.00 0.00 0.37 14 8 0.20 -0.02 0.00 -0.25 -0.16 0.00 0.00 0.00 -0.01 15 1 0.22 0.11 0.00 -0.28 -0.28 0.00 0.00 0.00 -0.02 16 6 -0.30 -0.15 0.00 0.01 -0.17 0.00 0.00 0.00 0.01 17 1 -0.11 -0.25 0.00 0.30 -0.32 0.00 0.00 0.00 0.04 18 1 -0.42 -0.22 -0.01 -0.18 -0.27 -0.01 -0.06 0.01 0.03 19 1 -0.42 -0.22 0.01 -0.18 -0.27 0.01 0.06 -0.01 0.03 10 11 12 A A A Frequencies -- 445.7027 525.8900 537.8103 Red. masses -- 9.8679 4.8318 3.2683 Frc consts -- 1.1550 0.7873 0.5570 IR Inten -- 5.0378 10.8741 6.3336 Raman Activ -- 3.1404 3.0068 0.2130 Depolar (P) -- 0.6751 0.2623 0.7500 Depolar (U) -- 0.8060 0.4155 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.14 0.12 0.00 0.00 0.00 -0.03 2 6 -0.12 0.16 0.00 0.17 0.17 0.00 0.00 0.00 0.27 3 6 -0.19 0.07 0.00 0.21 -0.03 0.00 0.00 0.00 0.07 4 6 -0.23 0.06 0.00 0.05 -0.15 0.00 0.00 0.00 -0.16 5 6 -0.10 -0.03 0.00 -0.03 -0.08 0.00 0.00 0.00 0.24 6 6 -0.07 -0.04 0.00 0.02 0.13 0.00 0.00 0.00 -0.17 7 1 -0.01 0.00 0.00 -0.17 -0.12 0.00 0.00 0.00 0.28 8 1 -0.15 0.03 0.00 -0.10 0.24 0.00 0.00 0.00 -0.48 9 6 0.10 -0.22 0.00 0.04 -0.07 0.00 0.00 0.00 -0.06 10 8 0.52 -0.09 0.00 0.07 -0.06 0.00 0.00 0.00 0.03 11 8 -0.11 -0.13 0.00 -0.10 0.00 0.00 0.00 0.00 0.03 12 1 -0.13 0.02 0.00 0.41 -0.19 0.00 0.00 0.00 -0.31 13 1 -0.22 0.13 0.00 0.03 -0.26 0.00 0.00 0.00 -0.62 14 8 0.17 0.28 0.00 -0.26 0.06 0.00 0.00 0.00 -0.09 15 1 0.18 0.38 0.00 -0.30 -0.33 0.00 0.00 0.00 -0.14 16 6 -0.12 -0.08 0.00 -0.17 -0.02 0.00 0.00 0.00 0.00 17 1 -0.15 -0.07 0.00 -0.10 -0.06 0.00 0.00 0.00 -0.01 18 1 -0.11 -0.08 -0.01 -0.20 -0.05 -0.01 0.02 0.00 -0.01 19 1 -0.11 -0.08 0.01 -0.20 -0.05 0.01 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 569.5580 681.3303 704.6416 Red. masses -- 7.2708 6.3901 4.7573 Frc consts -- 1.3897 1.7477 1.3917 IR Inten -- 2.4482 12.1527 6.0489 Raman Activ -- 8.4129 3.7094 0.6833 Depolar (P) -- 0.6560 0.1622 0.7500 Depolar (U) -- 0.7922 0.2791 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.19 0.15 0.00 0.00 0.00 -0.13 2 6 0.17 -0.15 0.00 -0.14 -0.07 0.00 0.00 0.00 0.29 3 6 0.24 0.20 0.00 -0.15 -0.24 0.00 0.00 0.00 -0.14 4 6 -0.03 0.16 0.00 0.23 -0.11 0.00 0.00 0.00 0.19 5 6 -0.25 0.33 0.00 0.02 0.13 0.00 0.00 0.00 -0.17 6 6 -0.26 0.06 0.00 0.07 0.37 0.00 0.00 0.00 0.18 7 1 -0.21 0.34 0.00 -0.39 -0.01 0.00 0.00 0.00 -0.41 8 1 -0.21 0.02 0.00 0.14 0.31 0.00 0.00 0.00 0.11 9 6 0.02 -0.07 0.00 -0.09 -0.03 0.00 0.00 0.00 -0.32 10 8 0.12 -0.04 0.00 0.18 0.07 0.00 0.00 0.00 0.09 11 8 -0.03 -0.09 0.00 0.01 -0.14 0.00 0.00 0.00 0.08 12 1 0.13 0.28 0.00 -0.32 -0.11 0.00 0.00 0.00 -0.69 13 1 -0.10 -0.19 0.00 0.25 -0.01 0.00 0.00 0.00 0.04 14 8 0.06 -0.28 0.00 -0.04 -0.09 0.00 0.00 0.00 -0.04 15 1 0.06 -0.33 0.00 -0.04 -0.06 0.00 0.00 0.00 0.03 16 6 -0.02 -0.01 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.02 0.00 -0.12 0.09 0.00 0.00 0.00 -0.04 18 1 0.01 0.01 0.00 0.17 0.06 0.01 0.07 -0.01 -0.02 19 1 0.01 0.01 0.00 0.17 0.06 -0.01 -0.07 0.01 -0.02 16 17 18 A A A Frequencies -- 758.1126 766.9776 795.8120 Red. masses -- 1.3826 1.5068 2.1199 Frc consts -- 0.4682 0.5222 0.7910 IR Inten -- 32.3737 121.9184 9.4631 Raman Activ -- 2.0141 0.9054 0.4332 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.17 2 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.03 3 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.02 4 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.08 5 6 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.05 7 1 0.00 0.00 0.11 0.00 0.00 -0.65 0.00 0.00 -0.49 8 1 0.00 0.00 0.19 0.00 0.00 -0.41 0.00 0.00 -0.12 9 6 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.23 10 8 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.07 11 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 12 1 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.39 13 1 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 -0.37 14 8 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.03 15 1 0.00 0.00 -0.94 0.00 0.00 -0.43 0.00 0.00 0.59 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 18 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 19 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 19 20 21 A A A Frequencies -- 824.2386 864.5392 876.0008 Red. masses -- 5.4866 5.8918 1.4489 Frc consts -- 2.1961 2.5946 0.6551 IR Inten -- 0.5089 13.8979 1.6476 Raman Activ -- 27.8283 0.5071 4.2808 Depolar (P) -- 0.1272 0.4939 0.7500 Depolar (U) -- 0.2257 0.6612 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.00 -0.08 -0.12 0.00 0.00 0.00 -0.05 2 6 0.03 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 0.09 3 6 0.18 0.04 0.00 0.04 -0.12 0.00 0.00 0.00 -0.13 4 6 0.12 -0.03 0.00 0.32 -0.08 0.00 0.00 0.00 -0.05 5 6 0.01 0.00 0.00 -0.08 0.24 0.00 0.00 0.00 0.06 6 6 -0.09 -0.21 0.00 -0.18 -0.14 0.00 0.00 0.00 0.07 7 1 0.12 0.02 0.00 -0.20 0.20 0.00 0.00 0.00 -0.40 8 1 0.06 -0.35 0.00 0.02 -0.33 0.00 0.00 0.00 -0.39 9 6 -0.19 0.09 0.00 0.06 -0.08 0.00 0.00 0.00 0.03 10 8 0.05 0.26 0.00 0.00 -0.17 0.00 0.00 0.00 -0.01 11 8 -0.01 -0.27 0.00 -0.01 0.21 0.00 0.00 0.00 -0.01 12 1 0.24 0.00 0.00 -0.10 0.01 0.00 0.00 0.00 0.74 13 1 0.10 -0.20 0.00 0.27 -0.32 0.00 0.00 0.00 0.30 14 8 -0.07 0.16 0.00 -0.05 0.21 0.00 0.00 0.00 -0.01 15 1 -0.07 0.07 0.00 -0.06 0.17 0.00 0.00 0.00 -0.11 16 6 0.04 -0.03 0.00 0.08 0.02 0.00 0.00 0.00 0.00 17 1 -0.41 0.19 0.00 0.37 -0.13 0.00 0.00 0.00 0.00 18 1 0.29 0.12 0.02 -0.11 -0.09 -0.01 -0.01 0.00 0.00 19 1 0.29 0.12 -0.02 -0.11 -0.09 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 960.5598 988.5792 999.0578 Red. masses -- 1.3268 1.2667 7.2442 Frc consts -- 0.7213 0.7294 4.2601 IR Inten -- 0.8861 0.2188 8.0124 Raman Activ -- 0.6464 0.1209 5.0747 Depolar (P) -- 0.7500 0.7500 0.4837 Depolar (U) -- 0.8571 0.8571 0.6520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 0.20 0.01 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.15 -0.14 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.12 0.10 0.00 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.07 -0.05 0.14 0.00 6 6 0.00 0.00 -0.13 0.00 0.00 0.03 -0.08 -0.09 0.00 7 1 0.00 0.00 -0.43 0.00 0.00 0.43 -0.02 0.15 0.00 8 1 0.00 0.00 0.79 0.00 0.00 -0.22 -0.12 -0.05 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.25 0.14 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.30 -0.17 0.00 12 1 0.00 0.00 0.29 0.00 0.00 0.43 -0.30 -0.02 0.00 13 1 0.00 0.00 -0.29 0.00 0.00 -0.75 0.11 0.07 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.05 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.08 -0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.08 0.02 25 26 27 A A A Frequencies -- 1061.6775 1123.4054 1169.7244 Red. masses -- 2.1697 3.0410 1.6684 Frc consts -- 1.4409 2.2612 1.3450 IR Inten -- 7.8416 45.5823 23.0628 Raman Activ -- 17.0283 2.2835 7.3971 Depolar (P) -- 0.1032 0.3158 0.3687 Depolar (U) -- 0.1871 0.4800 0.5388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.18 -0.05 0.00 -0.13 0.06 0.00 2 6 -0.04 -0.02 0.00 -0.09 -0.06 0.00 0.01 0.03 0.00 3 6 0.02 0.14 0.00 0.13 0.13 0.00 0.03 -0.05 0.00 4 6 0.17 0.03 0.00 -0.06 -0.04 0.00 0.01 0.06 0.00 5 6 -0.01 -0.21 0.00 -0.03 -0.05 0.00 0.05 -0.04 0.00 6 6 -0.09 0.00 0.00 0.13 0.07 0.00 -0.09 -0.02 0.00 7 1 -0.25 -0.30 0.00 -0.34 -0.16 0.00 0.25 0.02 0.00 8 1 -0.42 0.28 0.00 0.47 -0.23 0.00 -0.13 0.00 0.00 9 6 0.02 0.00 0.00 -0.03 -0.03 0.00 -0.05 -0.04 0.00 10 8 0.01 -0.02 0.00 0.02 -0.03 0.00 0.02 -0.02 0.00 11 8 0.01 0.00 0.00 0.18 0.02 0.00 0.08 0.00 0.00 12 1 -0.38 0.49 0.00 0.12 0.15 0.00 0.43 -0.40 0.00 13 1 0.22 0.20 0.00 -0.14 -0.48 0.00 0.12 0.61 0.00 14 8 0.01 -0.01 0.00 0.00 0.03 0.00 0.01 -0.02 0.00 15 1 0.01 0.07 0.00 0.01 0.17 0.00 -0.01 -0.11 0.00 16 6 -0.01 0.01 0.00 -0.13 0.07 0.00 -0.04 0.06 0.00 17 1 0.01 -0.01 0.00 0.19 -0.08 0.00 0.25 -0.08 0.00 18 1 -0.02 0.00 0.00 -0.17 -0.03 -0.04 -0.13 -0.06 -0.04 19 1 -0.02 0.00 0.00 -0.17 -0.03 0.04 -0.13 -0.06 0.04 28 29 30 A A A Frequencies -- 1183.8994 1193.5417 1224.6813 Red. masses -- 1.2690 1.1635 1.5839 Frc consts -- 1.0480 0.9765 1.3997 IR Inten -- 0.8062 41.2674 39.0552 Raman Activ -- 5.8912 7.4647 4.4245 Depolar (P) -- 0.7500 0.7376 0.4100 Depolar (U) -- 0.8571 0.8490 0.5816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.05 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.07 0.00 0.00 0.02 -0.01 0.00 6 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.69 0.21 0.00 0.13 0.03 0.00 8 1 0.00 0.00 0.01 -0.29 0.23 0.00 -0.12 0.11 0.00 9 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.05 0.00 11 8 0.00 0.00 0.06 0.03 0.00 0.00 0.05 0.11 0.00 12 1 0.00 0.00 0.00 -0.20 0.17 0.00 0.18 -0.12 0.00 13 1 0.00 0.00 0.00 -0.10 -0.47 0.00 0.00 0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 16 6 0.00 0.00 -0.14 -0.01 0.02 0.00 -0.06 -0.13 0.00 17 1 0.00 0.00 0.28 0.11 -0.03 0.00 -0.65 0.16 0.00 18 1 -0.63 0.17 0.17 -0.04 -0.02 -0.02 0.38 0.23 0.10 19 1 0.63 -0.17 0.17 -0.04 -0.02 0.02 0.38 0.23 -0.10 31 32 33 A A A Frequencies -- 1261.2046 1301.3646 1354.5198 Red. masses -- 1.7138 3.0983 3.0402 Frc consts -- 1.6062 3.0915 3.2864 IR Inten -- 198.4189 236.6988 214.8036 Raman Activ -- 1.4640 21.0559 0.7694 Depolar (P) -- 0.7429 0.2167 0.4333 Depolar (U) -- 0.8525 0.3563 0.6046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.08 0.26 0.00 0.11 -0.03 0.00 2 6 0.17 0.06 0.00 -0.12 0.16 0.00 -0.08 0.22 0.00 3 6 -0.07 -0.01 0.00 0.02 0.00 0.00 -0.12 0.08 0.00 4 6 -0.02 -0.04 0.00 0.05 0.01 0.00 0.08 0.00 0.00 5 6 0.02 -0.01 0.00 -0.04 -0.06 0.00 0.02 0.04 0.00 6 6 -0.04 -0.01 0.00 -0.01 -0.11 0.00 0.01 -0.08 0.00 7 1 -0.05 -0.03 0.00 0.32 0.05 0.00 -0.36 -0.09 0.00 8 1 0.36 -0.38 0.00 0.49 -0.57 0.00 -0.25 0.15 0.00 9 6 -0.09 -0.06 0.00 0.14 0.04 0.00 -0.17 -0.11 0.00 10 8 0.01 -0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 11 8 0.06 0.05 0.00 -0.06 -0.01 0.00 0.06 0.04 0.00 12 1 -0.47 0.33 0.00 -0.01 0.04 0.00 0.33 -0.29 0.00 13 1 0.01 0.15 0.00 0.00 -0.31 0.00 -0.02 -0.55 0.00 14 8 0.01 0.02 0.00 0.03 -0.13 0.00 0.06 -0.12 0.00 15 1 -0.03 -0.53 0.00 0.02 0.13 0.00 0.04 -0.13 0.00 16 6 -0.03 -0.02 0.00 0.03 -0.03 0.00 -0.04 0.01 0.00 17 1 -0.05 0.00 0.00 -0.17 0.06 0.00 0.18 -0.09 0.00 18 1 0.11 0.05 0.01 -0.04 0.01 0.04 0.15 0.03 -0.04 19 1 0.11 0.05 -0.01 -0.04 0.01 -0.04 0.15 0.03 0.04 34 35 36 A A A Frequencies -- 1383.3501 1445.9113 1495.6567 Red. masses -- 6.0562 1.6356 1.3318 Frc consts -- 6.8284 2.0147 1.7553 IR Inten -- 101.7905 134.7177 49.7129 Raman Activ -- 62.2233 28.3685 7.1520 Depolar (P) -- 0.2528 0.4249 0.1094 Depolar (U) -- 0.4036 0.5964 0.1972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.22 0.00 -0.10 0.02 0.00 0.04 0.03 0.00 2 6 0.13 0.15 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 3 6 -0.18 0.20 0.00 0.01 -0.06 0.00 -0.01 0.00 0.00 4 6 0.01 -0.18 0.00 0.00 0.12 0.00 0.00 0.01 0.00 5 6 0.26 0.03 0.00 -0.02 -0.01 0.00 0.02 0.01 0.00 6 6 -0.18 0.13 0.00 0.09 -0.07 0.00 0.00 -0.02 0.00 7 1 -0.21 -0.14 0.00 -0.20 -0.07 0.00 -0.09 -0.03 0.00 8 1 0.00 -0.04 0.00 -0.27 0.25 0.00 -0.03 0.00 0.00 9 6 0.26 0.12 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 10 8 -0.04 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.03 0.00 11 8 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.05 0.02 0.00 12 1 0.35 -0.24 0.00 -0.02 -0.05 0.00 0.01 -0.02 0.00 13 1 0.01 -0.20 0.00 -0.08 -0.29 0.00 -0.02 -0.06 0.00 14 8 0.03 -0.05 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 15 1 0.02 -0.19 0.00 -0.06 -0.80 0.00 0.01 0.11 0.00 16 6 0.05 -0.01 0.00 0.02 0.00 0.00 0.10 0.01 0.00 17 1 -0.28 0.13 0.00 -0.10 0.05 0.00 -0.58 0.32 0.00 18 1 -0.24 -0.05 0.05 -0.08 -0.02 0.02 -0.47 -0.16 0.07 19 1 -0.24 -0.05 -0.05 -0.08 -0.02 -0.02 -0.47 -0.16 -0.07 37 38 39 A A A Frequencies -- 1510.9546 1512.0730 1523.4143 Red. masses -- 2.7912 1.0483 1.0516 Frc consts -- 3.7545 1.4121 1.4379 IR Inten -- 27.0329 6.3916 13.1416 Raman Activ -- 27.3853 23.8305 14.4752 Depolar (P) -- 0.3792 0.7500 0.7292 Depolar (U) -- 0.5499 0.8571 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 -0.20 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.12 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.17 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.42 -0.24 0.00 0.00 0.00 0.00 0.03 0.01 0.00 8 1 0.04 -0.19 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 9 6 -0.03 0.06 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 8 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 12 1 0.19 -0.26 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 -0.14 -0.52 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.23 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 16 6 -0.03 0.00 0.00 0.00 0.00 -0.06 -0.02 0.05 0.00 17 1 0.20 -0.11 0.00 0.00 0.00 0.73 -0.23 0.13 0.00 18 1 0.18 0.05 -0.03 0.34 0.33 0.07 0.25 -0.49 -0.41 19 1 0.18 0.05 0.03 -0.34 -0.33 0.07 0.25 -0.49 0.41 40 41 42 A A A Frequencies -- 1538.6677 1640.7635 1671.0190 Red. masses -- 2.2062 3.9401 5.9179 Frc consts -- 3.0774 6.2495 9.7360 IR Inten -- 92.1911 68.3765 54.6166 Raman Activ -- 1.6979 13.1799 16.9087 Depolar (P) -- 0.7337 0.4530 0.7393 Depolar (U) -- 0.8464 0.6236 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.00 -0.07 -0.18 0.00 0.16 -0.05 0.00 2 6 -0.04 -0.11 0.00 0.18 0.14 0.00 -0.27 0.03 0.00 3 6 -0.10 0.09 0.00 -0.02 -0.19 0.00 0.23 -0.16 0.00 4 6 0.11 0.04 0.00 0.05 0.30 0.00 -0.12 0.09 0.00 5 6 -0.12 -0.11 0.00 -0.08 -0.13 0.00 0.28 -0.01 0.00 6 6 -0.05 0.13 0.00 -0.02 0.11 0.00 -0.29 0.15 0.00 7 1 0.46 0.08 0.00 0.11 -0.08 0.00 -0.25 -0.21 0.00 8 1 0.37 -0.24 0.00 0.15 -0.04 0.00 0.24 -0.34 0.00 9 6 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.06 -0.17 0.00 10 8 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.05 0.12 0.00 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 12 1 0.35 -0.28 0.00 -0.22 -0.04 0.00 -0.20 0.22 0.00 13 1 0.08 -0.17 0.00 -0.09 -0.45 0.00 -0.17 -0.07 0.00 14 8 0.02 0.06 0.00 -0.04 -0.05 0.00 0.04 0.01 0.00 15 1 -0.02 -0.47 0.00 0.00 0.66 0.00 -0.04 -0.38 0.00 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 17 1 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.08 0.04 0.00 18 1 -0.08 0.04 0.06 0.00 -0.01 -0.01 -0.06 -0.02 0.02 19 1 -0.08 0.04 -0.06 0.00 -0.01 0.01 -0.06 -0.02 -0.02 43 44 45 A A A Frequencies -- 1740.9028 3078.7271 3155.2264 Red. masses -- 7.4083 1.0294 1.1078 Frc consts -- 13.2287 5.7487 6.4981 IR Inten -- 261.1909 35.5371 18.9847 Raman Activ -- 69.0522 135.9192 57.7432 Depolar (P) -- 0.2610 0.0122 0.7500 Depolar (U) -- 0.4139 0.0241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.13 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.22 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.12 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 -0.04 0.02 0.00 0.00 0.00 0.10 17 1 0.21 -0.10 0.00 0.20 0.41 0.00 0.00 0.00 0.02 18 1 0.11 0.07 -0.02 0.15 -0.32 0.52 -0.17 0.38 -0.57 19 1 0.11 0.07 0.02 0.15 -0.32 -0.52 0.17 -0.38 -0.57 46 47 48 A A A Frequencies -- 3186.0078 3190.5750 3209.4441 Red. masses -- 1.1073 1.0870 1.0907 Frc consts -- 6.6225 6.5196 6.6196 IR Inten -- 15.7777 7.3330 14.8459 Raman Activ -- 77.7290 79.2427 115.0981 Depolar (P) -- 0.6967 0.6485 0.4612 Depolar (U) -- 0.8212 0.7868 0.6312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 4 6 0.00 0.00 0.00 -0.07 0.01 0.00 0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 7 1 0.00 0.00 0.00 -0.14 0.39 0.00 -0.27 0.79 0.00 8 1 0.00 0.00 0.00 -0.06 -0.07 0.00 -0.21 -0.24 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.15 -0.18 0.00 0.18 0.21 0.00 13 1 0.00 0.00 0.00 0.86 -0.17 0.00 -0.35 0.06 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.38 -0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.15 0.27 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.08 -0.15 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3221.7213 3231.6741 3392.5781 Red. masses -- 1.0937 1.0939 1.0667 Frc consts -- 6.6886 6.7311 7.2337 IR Inten -- 8.9041 5.6862 310.3148 Raman Activ -- 124.1741 126.2581 79.3233 Depolar (P) -- 0.1806 0.1546 0.1725 Depolar (U) -- 0.3060 0.2678 0.2943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 7 1 0.03 -0.09 0.00 -0.12 0.33 0.00 0.00 0.00 0.00 8 1 0.13 0.14 0.00 0.62 0.68 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.60 0.70 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 13 1 0.30 -0.06 0.00 -0.10 0.02 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.10 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 834.276192178.432243001.29971 X 0.99999 0.00328 0.00020 Y -0.00328 0.99999 0.00013 Z -0.00020 -0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10382 0.03976 0.02886 Rotational constants (GHZ): 2.16324 0.82846 0.60132 Zero-point vibrational energy 391072.2 (Joules/Mol) 93.46849 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.11 155.10 202.94 252.70 256.30 (Kelvin) 378.51 484.43 519.23 634.29 641.27 756.64 773.79 819.47 980.28 1013.82 1090.75 1103.51 1144.99 1185.89 1243.88 1260.37 1382.03 1422.34 1437.42 1527.52 1616.33 1682.97 1703.37 1717.24 1762.04 1814.59 1872.37 1948.85 1990.33 2080.34 2151.91 2173.92 2175.53 2191.85 2213.80 2360.69 2404.22 2504.77 4429.60 4539.66 4583.95 4590.52 4617.67 4635.33 4649.65 4881.16 Zero-point correction= 0.148952 (Hartree/Particle) Thermal correction to Energy= 0.158453 Thermal correction to Enthalpy= 0.159397 Thermal correction to Gibbs Free Energy= 0.113904 Sum of electronic and zero-point Energies= -535.208386 Sum of electronic and thermal Energies= -535.198885 Sum of electronic and thermal Enthalpies= -535.197940 Sum of electronic and thermal Free Energies= -535.243433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.431 35.813 95.747 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.079 Vibrational 97.653 29.852 24.701 Vibration 1 0.599 1.965 3.978 Vibration 2 0.606 1.943 3.308 Vibration 3 0.615 1.912 2.790 Vibration 4 0.628 1.872 2.374 Vibration 5 0.629 1.869 2.348 Vibration 6 0.670 1.741 1.641 Vibration 7 0.717 1.602 1.228 Vibration 8 0.735 1.553 1.118 Vibration 9 0.801 1.381 0.824 Vibration 10 0.805 1.370 0.809 Vibration 11 0.881 1.193 0.596 Vibration 12 0.893 1.166 0.570 Vibration 13 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.405300D-52 -52.392223 -120.637552 Total V=0 0.132000D+17 16.120575 37.118997 Vib (Bot) 0.657848D-66 -66.181875 -152.389398 Vib (Bot) 1 0.269245D+01 0.430148 0.990452 Vib (Bot) 2 0.190077D+01 0.278929 0.642257 Vib (Bot) 3 0.144117D+01 0.158716 0.365457 Vib (Bot) 4 0.114525D+01 0.058901 0.135625 Vib (Bot) 5 0.112823D+01 0.052396 0.120647 Vib (Bot) 6 0.737183D+00 -0.132425 -0.304920 Vib (Bot) 7 0.552643D+00 -0.257555 -0.593043 Vib (Bot) 8 0.507599D+00 -0.294480 -0.678064 Vib (Bot) 9 0.391864D+00 -0.406865 -0.936841 Vib (Bot) 10 0.386096D+00 -0.413305 -0.951670 Vib (Bot) 11 0.305274D+00 -0.515311 -1.186546 Vib (Bot) 12 0.295202D+00 -0.529880 -1.220094 Vib (Bot) 13 0.270337D+00 -0.568094 -1.308086 Vib (V=0) 0.214252D+03 2.330924 5.367151 Vib (V=0) 1 0.323848D+01 0.510342 1.175105 Vib (V=0) 2 0.246543D+01 0.391892 0.902366 Vib (V=0) 3 0.202544D+01 0.306520 0.705788 Vib (V=0) 4 0.174964D+01 0.242949 0.559411 Vib (V=0) 5 0.173406D+01 0.239063 0.550464 Vib (V=0) 6 0.139075D+01 0.143250 0.329844 Vib (V=0) 7 0.124526D+01 0.095261 0.219345 Vib (V=0) 8 0.121250D+01 0.083682 0.192684 Vib (V=0) 9 0.113526D+01 0.055096 0.126863 Vib (V=0) 10 0.113172D+01 0.053739 0.123738 Vib (V=0) 11 0.108583D+01 0.035760 0.082341 Vib (V=0) 12 0.108064D+01 0.033682 0.077555 Vib (V=0) 13 0.106840D+01 0.028735 0.066165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.836042D+06 5.922228 13.636434 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036148 -0.000032826 -0.000000738 2 6 -0.000020774 -0.000013549 0.000002647 3 6 -0.000030481 0.000066851 -0.000000164 4 6 0.000063967 -0.000029823 -0.000000240 5 6 -0.000056572 -0.000033739 0.000000010 6 6 0.000008250 0.000066593 -0.000000922 7 1 0.000004960 0.000006392 0.000000191 8 1 -0.000002898 -0.000015393 0.000000100 9 6 0.000034631 -0.000002851 0.000001730 10 8 -0.000027013 0.000023054 0.000001714 11 8 0.000002075 -0.000004581 -0.000000907 12 1 0.000010081 -0.000008734 0.000000031 13 1 -0.000010098 0.000006876 -0.000000097 14 8 -0.000016181 -0.000002124 0.000000487 15 1 0.000011978 0.000015366 -0.000003450 16 6 -0.000010496 -0.000039292 -0.000000354 17 1 -0.000001828 -0.000002188 -0.000000010 18 1 0.000002268 0.000000086 0.000001243 19 1 0.000001982 -0.000000118 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066851 RMS 0.000022045 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000036( 1) -0.000033( 20) -0.000001( 39) 2 C -0.000021( 2) -0.000014( 21) 0.000003( 40) 3 C -0.000030( 3) 0.000067( 22) 0.000000( 41) 4 C 0.000064( 4) -0.000030( 23) 0.000000( 42) 5 C -0.000057( 5) -0.000034( 24) 0.000000( 43) 6 C 0.000008( 6) 0.000067( 25) -0.000001( 44) 7 H 0.000005( 7) 0.000006( 26) 0.000000( 45) 8 H -0.000003( 8) -0.000015( 27) 0.000000( 46) 9 C 0.000035( 9) -0.000003( 28) 0.000002( 47) 10 O -0.000027( 10) 0.000023( 29) 0.000002( 48) 11 O 0.000002( 11) -0.000005( 30) -0.000001( 49) 12 H 0.000010( 12) -0.000009( 31) 0.000000( 50) 13 H -0.000010( 13) 0.000007( 32) 0.000000( 51) 14 O -0.000016( 14) -0.000002( 33) 0.000000( 52) 15 H 0.000012( 15) 0.000015( 34) -0.000003( 53) 16 C -0.000010( 16) -0.000039( 35) 0.000000( 54) 17 H -0.000002( 17) -0.000002( 36) 0.000000( 55) 18 H 0.000002( 18) 0.000000( 37) 0.000001( 56) 19 H 0.000002( 19) 0.000000( 38) -0.000001( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000066851 RMS 0.000022045 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 --- 0.00055 0.00112 0.00474 0.00481 0.00796 Eigenvalues --- 0.01236 0.02000 0.02246 0.02476 0.03197 Eigenvalues --- 0.03788 0.04103 0.05318 0.05492 0.05828 Eigenvalues --- 0.06886 0.08179 0.08640 0.08842 0.09437 Eigenvalues --- 0.09708 0.12563 0.13448 0.13479 0.14333 Eigenvalues --- 0.16977 0.17460 0.20751 0.20880 0.25677 Eigenvalues --- 0.25993 0.29495 0.29594 0.38911 0.46191 Eigenvalues --- 0.48841 0.59283 0.67253 0.69810 0.82469 Eigenvalues --- 0.82587 0.84450 0.86233 0.89131 0.93382 Eigenvalues --- 1.00801 1.09515 1.12272 1.26956 1.29200 Eigenvalues --- 1.50603 Angle between quadratic step and forces= 76.02 degrees. Linear search not attempted -- first point. TrRot= -0.000034 0.000030 0.000008 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.01631 0.00004 0.00000 -0.00004 -0.00007 0.01624 Y1 0.39742 -0.00003 0.00000 0.00009 0.00012 0.39755 Z1 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 X2 2.69916 -0.00002 0.00000 -0.00013 -0.00016 2.69899 Y2 0.34903 -0.00001 0.00000 0.00004 0.00006 0.34909 Z2 0.00064 0.00000 0.00000 0.00000 0.00001 0.00065 X3 4.03735 -0.00003 0.00000 0.00004 0.00001 4.03736 Y3 2.64156 0.00007 0.00000 0.00005 0.00006 2.64162 Z3 0.00107 0.00000 0.00000 0.00000 0.00000 0.00108 X4 2.74735 0.00006 0.00000 0.00026 0.00024 2.74760 Y4 4.92304 -0.00003 0.00000 0.00002 0.00004 4.92308 Z4 0.00091 0.00000 0.00000 0.00001 0.00001 0.00092 X5 0.09512 -0.00006 0.00000 0.00012 0.00011 0.09522 Y5 4.99148 -0.00003 0.00000 0.00011 0.00014 4.99162 Z5 0.00032 0.00000 0.00000 0.00001 0.00002 0.00033 X6 -1.24453 0.00001 0.00000 0.00005 0.00002 -1.24450 Y6 2.74164 0.00007 0.00000 0.00027 0.00031 2.74195 Z6 -0.00012 0.00000 0.00000 0.00001 0.00002 -0.00010 X7 -0.89715 0.00000 0.00000 0.00040 0.00038 -0.89676 Y7 6.78688 0.00001 0.00000 0.00026 0.00030 6.78718 Z7 0.00019 0.00000 0.00000 0.00002 0.00003 0.00022 X8 -3.29368 0.00000 0.00000 0.00004 0.00001 -3.29366 Y8 2.74943 -0.00002 0.00000 0.00010 0.00015 2.74957 Z8 -0.00059 0.00000 0.00000 0.00002 0.00003 -0.00056 X9 -1.36480 0.00003 0.00000 -0.00012 -0.00016 -1.36496 Y9 -2.01251 0.00000 0.00000 0.00013 0.00017 -2.01235 Z9 -0.00048 0.00000 0.00000 0.00006 0.00007 -0.00041 X10 -0.34287 -0.00003 0.00000 -0.00018 -0.00023 -0.34310 Y10 -4.10670 0.00002 0.00000 0.00014 0.00017 -4.10653 Z10 -0.00047 0.00000 0.00000 0.00017 0.00018 -0.00029 X11 -3.89251 0.00000 0.00000 -0.00019 -0.00023 -3.89273 Y11 -1.76134 0.00000 0.00000 -0.00010 -0.00006 -1.76140 Z11 -0.00093 0.00000 0.00000 -0.00006 -0.00005 -0.00098 X12 6.08650 0.00001 0.00000 0.00006 0.00003 6.08654 Y12 2.56237 -0.00001 0.00000 -0.00035 -0.00034 2.56203 Z12 0.00154 0.00000 0.00000 -0.00002 -0.00002 0.00153 X13 3.81341 -0.00001 0.00000 0.00015 0.00014 3.81355 Y13 6.67892 0.00001 0.00000 0.00008 0.00010 6.67901 Z13 0.00125 0.00000 0.00000 0.00000 0.00001 0.00126 X14 4.04369 -0.00002 0.00000 -0.00018 -0.00022 4.04348 Y14 -1.80577 0.00000 0.00000 0.00004 0.00006 -1.80572 Z14 0.00090 0.00000 0.00000 -0.00008 -0.00007 0.00082 X15 2.82008 0.00001 0.00000 -0.00017 -0.00022 2.81986 Y15 -3.21852 0.00002 0.00000 0.00008 0.00011 -3.21841 Z15 0.00062 0.00000 0.00000 -0.00016 -0.00015 0.00047 X16 -5.31146 -0.00001 0.00000 0.00006 0.00002 -5.31145 Y16 -4.07777 -0.00004 0.00000 -0.00039 -0.00035 -4.07812 Z16 -0.00142 0.00000 0.00000 -0.00004 -0.00003 -0.00145 X17 -7.28990 0.00000 0.00000 0.00000 -0.00005 -7.28995 Y17 -3.50372 0.00000 0.00000 -0.00060 -0.00055 -3.50427 Z17 -0.00178 0.00000 0.00000 -0.00009 -0.00008 -0.00186 X18 -4.87674 0.00000 0.00000 0.00020 0.00015 -4.87659 Y18 -5.19421 0.00000 0.00000 -0.00025 -0.00020 -5.19442 Z18 1.68085 0.00000 0.00000 0.00001 0.00002 1.68087 X19 -4.87604 0.00000 0.00000 0.00027 0.00022 -4.87583 Y19 -5.19393 0.00000 0.00000 -0.00032 -0.00027 -5.19420 Z19 -1.68370 0.00000 0.00000 -0.00003 -0.00002 -1.68372 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.488001D-08 Optimization completed. -- Stationary point found. 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