Entering Gaussian System, Link 0=g03 Input=c0012.gjf Output=c0012.log Initial command: l1.exe .\gxx.inp c0012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5180. 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; --------------------- 2,4,6-Trinitrotoluene --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73215 -1.06438 0.00471 C 0.67851 -1.08978 -0.02002 C 1.2779 0.18771 -0.02594 C 0.56362 1.38088 -0.03628 C -0.82106 1.31771 -0.01579 C -1.48839 0.10271 -0.00493 H -2.56962 0.06142 -0.00642 H 1.07707 2.33298 -0.06215 N -1.51943 -2.3176 0.05759 O -1.04366 -3.26446 0.67869 O -2.61399 -2.31012 -0.49857 N 2.75065 0.34224 -0.00762 O 3.21399 1.32027 -0.58742 O 3.40437 -0.49393 0.61056 N -1.60081 2.56967 -0.01163 O -2.82415 2.46789 0.00428 O -0.96999 3.62281 -0.02424 C 1.47363 -2.36856 -0.11585 H 2.41226 -2.20527 -0.6443 H 0.90174 -3.1463 -0.62084 H 1.72078 -2.74038 0.88336 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 -0.732150 -1.064376 0.004714 2 6 0 0.678505 -1.089781 -0.020022 3 6 0 1.277898 0.187712 -0.025943 4 6 0 0.563623 1.380880 -0.036276 5 6 0 -0.821057 1.317708 -0.015786 6 6 0 -1.488387 0.102707 -0.004927 7 1 0 -2.569623 0.061423 -0.006419 8 1 0 1.077069 2.332978 -0.062149 9 7 0 -1.519432 -2.317601 0.057593 10 8 0 -1.043656 -3.264457 0.678692 11 8 0 -2.613991 -2.310121 -0.498569 12 7 0 2.750648 0.342240 -0.007621 13 8 0 3.213993 1.320271 -0.587416 14 8 0 3.404366 -0.493928 0.610563 15 7 0 -1.600811 2.569667 -0.011628 16 8 0 -2.824154 2.467887 0.004282 17 8 0 -0.969988 3.622807 -0.024238 18 6 0 1.473630 -2.368562 -0.115854 19 1 0 2.412264 -2.205269 -0.644301 20 1 0 0.901741 -3.146299 -0.620841 21 1 0 1.720781 -2.740379 0.883355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411101 0.000000 3 C 2.368324 1.411132 0.000000 4 C 2.767668 2.473384 1.390664 0.000000 5 C 2.383831 2.836320 2.383822 1.386271 0.000000 6 C 1.390709 2.473394 2.767670 2.417737 1.386244 7 H 2.154960 3.446127 3.849642 3.399866 2.153096 8 H 3.849644 3.446144 2.154950 1.082029 2.153092 9 N 1.480939 2.518828 3.756145 4.245785 3.702511 10 O 2.321990 2.860639 4.219431 4.967261 4.639837 11 O 2.312250 3.543836 4.648585 4.892283 4.075394 12 N 3.756142 2.518851 1.480948 2.421296 3.702524 13 O 4.648570 3.543865 2.312229 2.707746 4.075340 14 O 4.219387 2.860593 2.321990 3.464553 4.639885 15 N 3.736457 4.311254 3.736426 2.469533 1.474935 16 O 4.105285 4.992616 4.693287 3.558126 2.309916 17 O 4.693303 4.992598 4.105225 2.716311 2.309921 18 C 2.565327 1.508870 2.565333 3.859114 4.343293 19 H 3.407374 2.154056 2.719469 4.080151 4.822942 20 H 2.719434 2.154085 3.407495 4.577269 4.823016 21 H 3.098042 2.151023 3.097851 4.378300 4.872111 6 7 8 9 10 6 C 0.000000 7 H 1.082025 0.000000 8 H 3.399845 4.296677 0.000000 9 N 2.421315 2.601298 5.327668 0.000000 10 O 3.464522 3.722825 6.031385 1.228276 0.000000 11 O 2.707842 2.422479 5.947500 1.227775 2.182350 12 N 4.245798 5.327677 2.601323 5.031162 5.279776 13 O 4.892251 5.947475 2.422380 6.004620 6.383599 14 O 4.967276 6.031386 3.722935 5.279711 5.240742 15 N 2.469529 2.688850 2.688794 4.888435 5.901183 16 O 2.716327 2.419911 3.904120 4.960447 6.040262 17 O 3.558119 3.904178 2.419822 5.966325 6.923434 18 C 3.859148 4.718548 4.718541 2.998516 2.787591 19 H 4.577186 5.510352 4.766271 3.995436 3.849101 20 H 4.080208 4.766273 5.510477 2.647469 2.342503 21 H 4.378463 5.200899 5.200701 3.370401 2.821110 11 12 13 14 15 11 O 0.000000 12 N 6.004615 0.000000 13 O 6.866807 1.227761 0.000000 14 O 6.383522 1.228281 2.182364 0.000000 15 N 5.007592 4.888419 5.007479 5.901231 0.000000 16 O 4.808991 5.966317 6.174653 6.923466 1.227673 17 O 6.174737 4.960396 4.808798 6.040319 1.227681 18 C 4.105914 2.998489 4.105938 2.787414 5.818003 19 H 5.029460 2.647578 3.615997 2.342571 6.269374 20 H 3.615870 3.995547 5.029699 3.848969 6.269463 21 H 4.570020 3.370015 4.569653 2.820535 6.326970 16 17 18 19 20 16 O 0.000000 17 O 2.184625 0.000000 18 C 6.471215 6.471180 0.000000 19 H 7.048342 6.766874 1.089474 0.000000 20 H 6.766990 7.048411 1.089469 1.779822 0.000000 21 H 6.968159 6.968077 1.094418 1.760177 1.760172 21 21 H 0.000000 Stoichiometry C7H5N3O6 Framework group C1[X(C7H5N3O6)] Deg. of freedom 57 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 -0.515761 -1.184128 0.028179 2 6 0 -1.282320 0.000075 0.063633 3 6 0 -0.515579 1.184196 0.028128 4 6 0 0.874369 1.208806 -0.009109 5 6 0 1.552215 -0.000118 -0.036977 6 6 0 0.874226 -1.208930 -0.009111 7 1 0 1.410943 -2.148448 -0.013679 8 1 0 1.411260 2.148229 -0.013659 9 7 0 -1.164174 -2.515502 0.014582 10 8 0 -2.239871 -2.620256 -0.568995 11 8 0 -0.560209 -3.433360 0.562484 12 7 0 -1.163828 2.515659 0.014562 13 8 0 -0.559633 3.433447 0.562293 14 8 0 -2.239634 2.620486 -0.568814 15 7 0 3.026151 -0.000193 -0.091250 16 8 0 3.586106 -1.092530 -0.112040 17 8 0 3.586226 1.092095 -0.111844 18 6 0 -2.784017 0.000207 0.210584 19 1 0 -3.123853 0.890054 0.739392 20 1 0 -3.124092 -0.889768 0.739013 21 1 0 -3.263984 0.000478 -0.772971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5522732 0.5199278 0.2745899 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.974647592776 -2.237677073873 0.053251140931 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 -0.974647592776 -2.237677073873 0.053251140931 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 -0.974647592776 -2.237677073873 0.053251140931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.974647592776 -2.237677073873 0.053251140931 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.423232919552 0.000142256913 0.120248630860 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 -2.423232919552 0.000142256913 0.120248630860 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 -2.423232919552 0.000142256913 0.120248630860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.423232919552 0.000142256913 0.120248630860 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.974302281418 2.237805841149 0.053154941834 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 -0.974302281418 2.237805841149 0.053154941834 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 -0.974302281418 2.237805841149 0.053154941834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.974302281418 2.237805841149 0.053154941834 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.652318050159 2.284312498568 -0.017213312773 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 1.652318050159 2.284312498568 -0.017213312773 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 1.652318050159 2.284312498568 -0.017213312773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.652318050159 2.284312498568 -0.017213312773 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.933261137561 -0.000222463584 -0.069876721266 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 2.933261137561 -0.000222463584 -0.069876721266 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 2.933261137561 -0.000222463584 -0.069876721266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.933261137561 -0.000222463584 -0.069876721266 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.652048171103 -2.284547553772 -0.017217118869 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 1.652048171103 -2.284547553772 -0.017217118869 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 1.652048171103 -2.284547553772 -0.017217118869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.652048171103 -2.284547553772 -0.017217118869 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.666295893810 -4.059977872749 -0.025848862821 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 2.666295893810 -4.059977872749 -0.025848862821 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.666893976120 4.059564559793 -0.025812702525 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 2.666893976120 4.059564559793 -0.025812702525 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 29 S 6 bf 95 - 95 -2.199969160775 -4.753610357172 0.027556234674 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N9 Shell 30 SP 3 bf 96 - 99 -2.199969160775 -4.753610357172 0.027556234674 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N9 Shell 31 SP 1 bf 100 - 103 -2.199969160775 -4.753610357172 0.027556234674 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 32 D 1 bf 104 - 109 -2.199969160775 -4.753610357172 0.027556234674 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 110 - 110 -4.232743515075 -4.951565582464 -1.075245547858 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 -4.232743515075 -4.951565582464 -1.075245547858 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 -4.232743515075 -4.951565582464 -1.075245547858 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 119 - 124 -4.232743515075 -4.951565582464 -1.075245547858 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 125 - 125 -1.058641429486 -6.488109354215 1.062941656083 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 -1.058641429486 -6.488109354215 1.062941656083 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 -1.058641429486 -6.488109354215 1.062941656083 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 134 - 139 -1.058641429486 -6.488109354215 1.062941656083 0.8000000000D+00 0.1000000000D+01 Atom N12 Shell 41 S 6 bf 140 - 140 -2.199316948747 4.753907257900 0.027518417778 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 42 SP 3 bf 141 - 144 -2.199316948747 4.753907257900 0.027518417778 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 43 SP 1 bf 145 - 148 -2.199316948747 4.753907257900 0.027518417778 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 44 D 1 bf 149 - 154 -2.199316948747 4.753907257900 0.027518417778 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 45 S 6 bf 155 - 155 -1.057552492816 6.488274794285 1.062580259267 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 O13 Shell 46 SP 3 bf 156 - 159 -1.057552492816 6.488274794285 1.062580259267 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 O13 Shell 47 SP 1 bf 160 - 163 -1.057552492816 6.488274794285 1.062580259267 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 48 D 1 bf 164 - 169 -1.057552492816 6.488274794285 1.062580259267 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 49 S 6 bf 170 - 170 -4.232295286525 4.952001332711 -1.074901805383 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 50 SP 3 bf 171 - 174 -4.232295286525 4.952001332711 -1.074901805383 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 51 SP 1 bf 175 - 178 -4.232295286525 4.952001332711 -1.074901805383 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 52 D 1 bf 179 - 184 -4.232295286525 4.952001332711 -1.074901805383 0.8000000000D+00 0.1000000000D+01 Atom N15 Shell 53 S 6 bf 185 - 185 5.718596872424 -0.000365138407 -0.172438216058 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N15 Shell 54 SP 3 bf 186 - 189 5.718596872424 -0.000365138407 -0.172438216058 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N15 Shell 55 SP 1 bf 190 - 193 5.718596872424 -0.000365138407 -0.172438216058 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N15 Shell 56 D 1 bf 194 - 199 5.718596872424 -0.000365138407 -0.172438216058 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 57 S 6 bf 200 - 200 6.776757996652 -2.064583127829 -0.211724195337 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 O16 Shell 58 SP 3 bf 201 - 204 6.776757996652 -2.064583127829 -0.211724195337 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 O16 Shell 59 SP 1 bf 205 - 208 6.776757996652 -2.064583127829 -0.211724195337 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 60 D 1 bf 209 - 214 6.776757996652 -2.064583127829 -0.211724195337 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 61 S 6 bf 215 - 215 6.776985057001 2.063759655195 -0.211354920234 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 62 SP 3 bf 216 - 219 6.776985057001 2.063759655195 -0.211354920234 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 63 SP 1 bf 220 - 223 6.776985057001 2.063759655195 -0.211354920234 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 64 D 1 bf 224 - 229 6.776985057001 2.063759655195 -0.211354920234 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 65 S 6 bf 230 - 230 -5.261029112626 0.000390677132 0.397946730799 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 C18 Shell 66 SP 3 bf 231 - 234 -5.261029112626 0.000390677132 0.397946730799 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 C18 Shell 67 SP 1 bf 235 - 238 -5.261029112626 0.000390677132 0.397946730799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 68 D 1 bf 239 - 244 -5.261029112626 0.000390677132 0.397946730799 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 69 S 3 bf 245 - 245 -5.903226404728 1.681958429098 1.397248548015 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 70 S 1 bf 246 - 246 -5.903226404728 1.681958429098 1.397248548015 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 S 3 bf 247 - 247 -5.903677561041 -1.681417925257 1.396532499706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 72 S 1 bf 248 - 248 -5.903677561041 -1.681417925257 1.396532499706 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 S 3 bf 249 - 249 -6.168036597191 0.000903636208 -1.460703858527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 74 S 1 bf 250 - 250 -6.168036597191 0.000903636208 -1.460703858527 0.1612777588D+00 0.1000000000D+01 There are 250 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -885.045504505 A.U. after 15 cycles Convg = 0.9732D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 405 with in-core refinement. Isotropic polarizability for W= 0.000000 115.97 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21708 -19.21708 -19.21615 -19.21614 -19.21380 Alpha occ. eigenvalues -- -19.21378 -14.60753 -14.60753 -14.60602 -10.30438 Alpha occ. eigenvalues -- -10.30437 -10.29958 -10.29461 -10.27338 -10.27337 Alpha occ. eigenvalues -- -10.22445 -1.26081 -1.26070 -1.25827 -1.08852 Alpha occ. eigenvalues -- -1.08840 -1.08652 -0.95677 -0.87607 -0.87120 Alpha occ. eigenvalues -- -0.79222 -0.75863 -0.74837 -0.70616 -0.62733 Alpha occ. eigenvalues -- -0.62349 -0.59531 -0.58463 -0.57150 -0.56508 Alpha occ. eigenvalues -- -0.56348 -0.55631 -0.55183 -0.54143 -0.53636 Alpha occ. eigenvalues -- -0.52447 -0.51406 -0.46783 -0.45957 -0.43934 Alpha occ. eigenvalues -- -0.42829 -0.42454 -0.34919 -0.34881 -0.34341 Alpha occ. eigenvalues -- -0.34039 -0.33909 -0.33722 -0.33364 -0.33206 Alpha occ. eigenvalues -- -0.32325 -0.31616 -0.31087 Alpha virt. eigenvalues -- -0.12835 -0.12423 -0.10744 -0.04326 -0.03348 Alpha virt. eigenvalues -- 0.04418 0.08992 0.09755 0.09853 0.11732 Alpha virt. eigenvalues -- 0.13951 0.15047 0.16138 0.17130 0.19192 Alpha virt. eigenvalues -- 0.23115 0.23353 0.24387 0.24628 0.25160 Alpha virt. eigenvalues -- 0.28832 0.30291 0.31951 0.39184 0.39596 Alpha virt. eigenvalues -- 0.42097 0.42826 0.44671 0.45689 0.47092 Alpha virt. eigenvalues -- 0.47288 0.49253 0.51438 0.51898 0.54481 Alpha virt. eigenvalues -- 0.57053 0.58161 0.58257 0.60281 0.60838 Alpha virt. eigenvalues -- 0.64597 0.65179 0.66895 0.66936 0.67701 Alpha virt. eigenvalues -- 0.69587 0.72820 0.73095 0.74031 0.74397 Alpha virt. eigenvalues -- 0.75626 0.76176 0.76515 0.78061 0.80289 Alpha virt. eigenvalues -- 0.80330 0.82899 0.84368 0.85920 0.86935 Alpha virt. eigenvalues -- 0.89042 0.90670 0.91350 0.92403 0.92498 Alpha virt. eigenvalues -- 0.93802 0.94042 0.95712 0.95840 0.97096 Alpha virt. eigenvalues -- 1.00674 1.02646 1.03874 1.04093 1.04948 Alpha virt. eigenvalues -- 1.07046 1.07551 1.08763 1.09381 1.11290 Alpha virt. eigenvalues -- 1.13592 1.14162 1.15173 1.21254 1.21471 Alpha virt. eigenvalues -- 1.23363 1.24180 1.26938 1.30446 1.33147 Alpha virt. eigenvalues -- 1.35345 1.35616 1.38583 1.39748 1.39866 Alpha virt. eigenvalues -- 1.40776 1.44315 1.45981 1.49346 1.51632 Alpha virt. eigenvalues -- 1.55767 1.56481 1.60610 1.63155 1.66824 Alpha virt. eigenvalues -- 1.66966 1.68483 1.68722 1.69642 1.72432 Alpha virt. eigenvalues -- 1.72814 1.73681 1.75586 1.77650 1.79544 Alpha virt. eigenvalues -- 1.79914 1.81165 1.84168 1.84628 1.87073 Alpha virt. eigenvalues -- 1.87789 1.88409 1.90812 1.91474 1.91940 Alpha virt. eigenvalues -- 1.92957 1.93280 1.97996 1.98316 2.01796 Alpha virt. eigenvalues -- 2.03748 2.04366 2.06503 2.07483 2.10462 Alpha virt. eigenvalues -- 2.11557 2.12615 2.14577 2.16519 2.18497 Alpha virt. eigenvalues -- 2.20919 2.22410 2.25505 2.31881 2.32099 Alpha virt. eigenvalues -- 2.36118 2.38311 2.42042 2.43020 2.46954 Alpha virt. eigenvalues -- 2.48801 2.49928 2.55225 2.58558 2.60362 Alpha virt. eigenvalues -- 2.61234 2.63384 2.64646 2.67731 2.68242 Alpha virt. eigenvalues -- 2.70537 2.77049 2.80279 2.82240 2.83948 Alpha virt. eigenvalues -- 2.85636 2.86375 2.87067 2.89303 2.97375 Alpha virt. eigenvalues -- 2.99606 3.00159 3.10543 3.11238 3.17640 Alpha virt. eigenvalues -- 3.38167 3.64304 3.68257 3.73230 3.81003 Alpha virt. eigenvalues -- 3.83315 3.85021 3.89452 3.94112 3.98700 Alpha virt. eigenvalues -- 4.04342 4.09197 4.09989 4.25932 4.33816 Alpha virt. eigenvalues -- 4.39055 4.69327 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21708 -19.21708 -19.21615 -19.21614 -19.21380 1 1 C 1S 0.00000 0.00000 0.00001 -0.00001 0.00000 2 2S 0.00009 -0.00008 0.00002 0.00008 -0.00001 3 2PX -0.00002 -0.00001 0.00001 -0.00001 0.00003 4 2PY 0.00002 0.00001 0.00002 0.00002 -0.00003 5 2PZ -0.00002 0.00003 0.00000 0.00002 0.00000 6 3S 0.00015 0.00100 0.00026 0.00022 -0.00012 7 3PX 0.00027 -0.00025 -0.00057 0.00265 -0.00111 8 3PY 0.00211 -0.00089 -0.00012 0.00069 0.00106 9 3PZ -0.00009 0.00002 0.00000 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1.99197 141 2S 0.81898 142 2PX 0.80279 143 2PY 0.83130 144 2PZ 0.76002 145 3S 0.62106 146 3PX 0.16108 147 3PY 0.22035 148 3PZ 0.31556 149 4XX 0.01622 150 4YY 0.01710 151 4ZZ -0.00613 152 4XY 0.04277 153 4XZ 0.02534 154 4YZ 0.02076 155 13 O 1S 1.99280 156 2S 0.92848 157 2PX 1.00464 158 2PY 0.95064 159 2PZ 0.87488 160 3S 1.06569 161 3PX 0.55599 162 3PY 0.46789 163 3PZ 0.50714 164 4XX -0.00768 165 4YY -0.00077 166 4ZZ -0.00580 167 4XY 0.01079 168 4XZ 0.00469 169 4YZ 0.01032 170 14 O 1S 1.99279 171 2S 0.92788 172 2PX 0.81175 173 2PY 1.15736 174 2PZ 0.86088 175 3S 1.07121 176 3PX 0.36796 177 3PY 0.66481 178 3PZ 0.49878 179 4XX 0.00884 180 4YY -0.01475 181 4ZZ -0.00509 182 4XY 0.00632 183 4XZ 0.01321 184 4YZ 0.00214 185 15 N 1S 1.99198 186 2S 0.81933 187 2PX 0.83996 188 2PY 0.81314 189 2PZ 0.74269 190 3S 0.60664 191 3PX 0.24436 192 3PY 0.02864 193 3PZ 0.40925 194 4XX 0.02142 195 4YY 0.03237 196 4ZZ -0.02661 197 4XY 0.04444 198 4XZ 0.00857 199 4YZ 0.03680 200 16 O 1S 1.99275 201 2S 0.92694 202 2PX 1.09285 203 2PY 0.86463 204 2PZ 0.87376 205 3S 1.07490 206 3PX 0.59439 207 3PY 0.40329 208 3PZ 0.54116 209 4XX -0.01044 210 4YY 0.00766 211 4ZZ -0.01029 212 4XY 0.01166 213 4XZ 0.00301 214 4YZ 0.00929 215 17 O 1S 1.99275 216 2S 0.92694 217 2PX 1.09281 218 2PY 0.86466 219 2PZ 0.87376 220 3S 1.07490 221 3PX 0.59436 222 3PY 0.40332 223 3PZ 0.54117 224 4XX -0.01044 225 4YY 0.00766 226 4ZZ -0.01029 227 4XY 0.01166 228 4XZ 0.00301 229 4YZ 0.00929 230 18 C 1S 1.99190 231 2S 0.67813 232 2PX 0.66499 233 2PY 0.75570 234 2PZ 0.73453 235 3S 0.63939 236 3PX 0.27885 237 3PY 0.34158 238 3PZ 0.38166 239 4XX -0.00060 240 4YY 0.00689 241 4ZZ 0.00489 242 4XY 0.00443 243 4XZ 0.00614 244 4YZ 0.00776 245 19 H 1S 0.52408 246 2S 0.29233 247 20 H 1S 0.52408 248 2S 0.29233 249 21 H 1S 0.51630 250 2S 0.27009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127942 0.454381 0.028441 -0.057674 -0.006507 0.378574 2 C 0.454381 4.811014 0.454345 -0.062747 -0.031646 -0.062732 3 C 0.028441 0.454345 5.127975 0.378575 -0.006508 -0.057672 4 C -0.057674 -0.062747 0.378575 5.261362 0.423480 -0.096887 5 C -0.006507 -0.031646 -0.006508 0.423480 5.024477 0.423502 6 C 0.378574 -0.062732 -0.057672 -0.096887 0.423502 5.261310 7 H -0.030374 0.004031 -0.000126 0.005542 -0.021045 0.336181 8 H -0.000126 0.004031 -0.030370 0.336177 -0.021048 0.005543 9 N 0.150379 -0.030924 0.004023 0.000368 0.003288 -0.045250 10 O -0.070780 -0.013248 -0.000121 -0.000004 -0.000030 0.004747 11 O -0.095550 0.002590 -0.000071 0.000002 0.001500 0.007034 12 N 0.004023 -0.030915 0.150381 -0.045253 0.003288 0.000368 13 O -0.000071 0.002590 -0.095564 0.007034 0.001501 0.000002 14 O -0.000121 -0.013256 -0.070780 0.004751 -0.000030 -0.000004 15 N 0.003283 0.000695 0.003283 -0.032096 0.146774 -0.032101 16 O 0.001710 0.000002 -0.000003 0.007728 -0.102404 0.003423 17 O -0.000003 0.000002 0.001710 0.003420 -0.102400 0.007728 18 C -0.064063 0.381898 -0.064067 0.007958 -0.000617 0.007957 19 H 0.004751 -0.022671 -0.008825 -0.000011 0.000023 -0.000089 20 H -0.008825 -0.022670 0.004753 -0.000089 0.000023 -0.000011 21 H -0.001535 -0.014713 -0.001539 -0.000267 0.000045 -0.000267 7 8 9 10 11 12 1 C -0.030374 -0.000126 0.150379 -0.070780 -0.095550 0.004023 2 C 0.004031 0.004031 -0.030924 -0.013248 0.002590 -0.030915 3 C -0.000126 -0.030370 0.004023 -0.000121 -0.000071 0.150381 4 C 0.005542 0.336177 0.000368 -0.000004 0.000002 -0.045253 5 C -0.021045 -0.021048 0.003288 -0.000030 0.001500 0.003288 6 C 0.336181 0.005543 -0.045250 0.004747 0.007034 0.000368 7 H 0.458950 -0.000092 -0.008640 0.000174 0.013545 0.000004 8 H -0.000092 0.458942 0.000004 0.000000 0.000000 -0.008642 9 N -0.008640 0.000004 6.009161 0.274642 0.292065 -0.000027 10 O 0.000174 0.000000 0.274642 8.252223 -0.088681 0.000001 11 O 0.013545 0.000000 0.292065 -0.088681 8.227269 0.000000 12 N 0.000004 -0.008642 -0.000027 0.000001 0.000000 6.009118 13 O 0.000000 0.013548 0.000000 0.000000 0.000000 0.292083 14 O 0.000000 0.000174 0.000001 0.000000 0.000000 0.274633 15 N -0.010198 -0.010199 -0.000050 0.000000 -0.000004 -0.000050 16 O 0.017163 0.000161 -0.000003 0.000000 0.000001 0.000000 17 O 0.000161 0.017167 0.000000 0.000000 0.000000 -0.000003 18 C -0.000069 -0.000069 -0.012886 0.000924 0.000395 -0.012887 19 H 0.000001 -0.000004 0.000002 0.000793 0.000003 0.002278 20 H -0.000004 0.000001 0.002278 0.002839 -0.000407 0.000001 21 H 0.000000 0.000000 0.000760 0.000608 0.000003 0.000760 13 14 15 16 17 18 1 C -0.000071 -0.000121 0.003283 0.001710 -0.000003 -0.064063 2 C 0.002590 -0.013256 0.000695 0.000002 0.000002 0.381898 3 C -0.095564 -0.070780 0.003283 -0.000003 0.001710 -0.064067 4 C 0.007034 0.004751 -0.032096 0.007728 0.003420 0.007958 5 C 0.001501 -0.000030 0.146774 -0.102404 -0.102400 -0.000617 6 C 0.000002 -0.000004 -0.032101 0.003423 0.007728 0.007957 7 H 0.000000 0.000000 -0.010198 0.017163 0.000161 -0.000069 8 H 0.013548 0.000174 -0.010199 0.000161 0.017167 -0.000069 9 N 0.000000 0.000001 -0.000050 -0.000003 0.000000 -0.012886 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000924 11 O 0.000000 0.000000 -0.000004 0.000001 0.000000 0.000395 12 N 0.292083 0.274633 -0.000050 0.000000 -0.000003 -0.012887 13 O 8.227262 -0.088677 -0.000004 0.000000 0.000001 0.000395 14 O -0.088677 8.252244 0.000000 0.000000 0.000000 0.000925 15 N -0.000004 0.000000 5.950705 0.296470 0.296461 0.000002 16 O 0.000000 0.000000 0.296470 8.252003 -0.100695 0.000000 17 O 0.000001 0.000000 0.296461 -0.100695 8.252009 0.000000 18 C 0.000395 0.000925 0.000002 0.000000 0.000000 5.177529 19 H -0.000407 0.002834 0.000000 0.000000 0.000000 0.355927 20 H 0.000003 0.000793 0.000000 0.000000 0.000000 0.355922 21 H 0.000003 0.000611 0.000000 0.000000 0.000000 0.361065 19 20 21 1 C 0.004751 -0.008825 -0.001535 2 C -0.022671 -0.022670 -0.014713 3 C -0.008825 0.004753 -0.001539 4 C -0.000011 -0.000089 -0.000267 5 C 0.000023 0.000023 0.000045 6 C -0.000089 -0.000011 -0.000267 7 H 0.000001 -0.000004 0.000000 8 H -0.000004 0.000001 0.000000 9 N 0.000002 0.002278 0.000760 10 O 0.000793 0.002839 0.000608 11 O 0.000003 -0.000407 0.000003 12 N 0.002278 0.000001 0.000760 13 O -0.000407 0.000003 0.000003 14 O 0.002834 0.000793 0.000611 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.355927 0.355922 0.361065 19 H 0.534862 -0.027913 -0.025143 20 H -0.027913 0.534856 -0.025143 21 H -0.025143 -0.025143 0.491138 Mulliken atomic charges: 1 1 C 0.182148 2 C 0.189941 3 C 0.182161 4 C -0.141366 5 C 0.264335 6 C -0.141355 7 H 0.234797 8 H 0.234803 9 N 0.360809 10 O -0.364087 11 O -0.359695 12 N 0.360838 13 O -0.359700 14 O -0.364096 15 N 0.387027 16 O -0.375557 17 O -0.375559 18 C -0.496237 19 H 0.183589 20 H 0.183592 21 H 0.213613 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182148 2 C 0.189941 3 C 0.182161 4 C 0.093437 5 C 0.264335 6 C 0.093441 7 H 0.000000 8 H 0.000000 9 N 0.360809 10 O -0.364087 11 O -0.359695 12 N 0.360838 13 O -0.359700 14 O -0.364096 15 N 0.387027 16 O -0.375557 17 O -0.375559 18 C 0.084557 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.132025 2 C 0.210187 3 C -0.132030 4 C 0.040416 5 C -0.153272 6 C 0.040442 7 H 0.150224 8 H 0.150238 9 N 1.074784 10 O -0.588569 11 O -0.591945 12 N 1.074818 13 O -0.591958 14 O -0.588565 15 N 1.153545 16 O -0.608747 17 O -0.608744 18 C 0.008695 19 H 0.024479 20 H 0.024492 21 H 0.043535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.132025 2 C 0.210187 3 C -0.132030 4 C 0.190653 5 C -0.153272 6 C 0.190666 7 H 0.000000 8 H 0.000000 9 N 1.074784 10 O -0.588569 11 O -0.591945 12 N 1.074818 13 O -0.591958 14 O -0.588565 15 N 1.153545 16 O -0.608747 17 O -0.608744 18 C 0.101201 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.1244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4636 Y= 0.0003 Z= 0.2052 Tot= 1.4779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.8485 YY= -108.4366 ZZ= -86.5337 XY= -0.0011 XZ= -2.9972 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9089 YY= -9.4970 ZZ= 12.4059 XY= -0.0011 XZ= -2.9972 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.1979 YYY= -0.0046 ZZZ= -1.7547 XYY= 29.0856 XXY= 0.0067 XXZ= 11.1686 XZZ= 3.6271 YZZ= 0.0026 YYZ= -8.2915 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2432.9980 YYYY= -2255.9140 ZZZZ= -122.5609 XXXY= 0.0057 XXXZ= -4.5973 YYYX= -0.0081 YYYZ= 0.0088 ZZZX= 3.3717 ZZZY= 0.0009 XXYY= -775.0110 XXZZ= -368.0271 YYZZ= -349.3837 XXYZ= -0.0093 YYXZ= -17.2634 ZZXY= -0.0043 N-N= 1.097791183844D+03 E-N=-4.263871892983D+03 KE= 8.773637496214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21708 29.03032 2 (A)--O -19.21708 29.03065 3 (A)--O -19.21615 29.03081 4 (A)--O -19.21614 29.03083 5 (A)--O -19.21380 29.02965 6 (A)--O -19.21378 29.03069 7 (A)--O -14.60753 21.96485 8 (A)--O -14.60753 21.96484 9 (A)--O -14.60602 21.96505 10 (A)--O -10.30438 15.88085 11 (A)--O -10.30437 15.88079 12 (A)--O -10.29958 15.87986 13 (A)--O -10.29461 15.88374 14 (A)--O -10.27338 15.87902 15 (A)--O -10.27337 15.88008 16 (A)--O -10.22445 15.88140 17 (A)--O -1.26081 2.51247 18 (A)--O -1.26070 2.51836 19 (A)--O -1.25827 2.51608 20 (A)--O -1.08852 2.81711 21 (A)--O -1.08840 2.81941 22 (A)--O -1.08652 2.81921 23 (A)--O -0.95677 1.59500 24 (A)--O -0.87607 1.79506 25 (A)--O -0.87120 1.85618 26 (A)--O -0.79222 1.72286 27 (A)--O -0.75863 2.12582 28 (A)--O -0.74837 1.90720 29 (A)--O -0.70616 1.69539 30 (A)--O -0.62733 2.37753 31 (A)--O -0.62349 2.38067 32 (A)--O -0.59531 2.37724 33 (A)--O -0.58463 1.70103 34 (A)--O -0.57150 1.87954 35 (A)--O -0.56508 1.77722 36 (A)--O -0.56348 2.01884 37 (A)--O -0.55631 1.94065 38 (A)--O -0.55183 2.19107 39 (A)--O -0.54143 2.12258 40 (A)--O -0.53636 2.53576 41 (A)--O -0.52447 1.96452 42 (A)--O -0.51406 2.06930 43 (A)--O -0.46783 1.07070 44 (A)--O -0.45957 1.43343 45 (A)--O -0.43934 1.49763 46 (A)--O -0.42829 1.28841 47 (A)--O -0.42454 1.12816 48 (A)--O -0.34919 2.39290 49 (A)--O -0.34881 1.76281 50 (A)--O -0.34341 2.43806 51 (A)--O -0.34039 2.44739 52 (A)--O -0.33909 2.40976 53 (A)--O -0.33722 2.39436 54 (A)--O -0.33364 2.37371 55 (A)--O -0.33206 2.04539 56 (A)--O -0.32325 2.59617 57 (A)--O -0.31616 1.91867 58 (A)--O -0.31087 2.20478 59 (A)--V -0.12835 2.12377 60 (A)--V -0.12423 2.16904 61 (A)--V -0.10744 2.67663 62 (A)--V -0.04326 2.14058 63 (A)--V -0.03348 2.19600 64 (A)--V 0.04418 2.32608 65 (A)--V 0.08992 1.82369 66 (A)--V 0.09755 1.59077 67 (A)--V 0.09853 1.67081 68 (A)--V 0.11732 1.92903 69 (A)--V 0.13951 1.40594 70 (A)--V 0.15047 2.13962 71 (A)--V 0.16138 1.37440 72 (A)--V 0.17130 2.39176 73 (A)--V 0.19192 2.34405 74 (A)--V 0.23115 2.82735 75 (A)--V 0.23353 2.65184 76 (A)--V 0.24387 2.48275 77 (A)--V 0.24628 3.02143 78 (A)--V 0.25160 2.79860 79 (A)--V 0.28832 2.78742 80 (A)--V 0.30291 2.99844 81 (A)--V 0.31951 3.34550 82 (A)--V 0.39184 1.81055 83 (A)--V 0.39596 2.48531 84 (A)--V 0.42097 3.08497 85 (A)--V 0.42826 3.22399 86 (A)--V 0.44671 2.01453 87 (A)--V 0.45689 1.69147 88 (A)--V 0.47092 2.43419 89 (A)--V 0.47288 2.41903 90 (A)--V 0.49253 1.97389 91 (A)--V 0.51438 2.32890 92 (A)--V 0.51898 2.16435 93 (A)--V 0.54481 2.12159 94 (A)--V 0.57053 2.20917 95 (A)--V 0.58161 2.42105 96 (A)--V 0.58257 2.77451 97 (A)--V 0.60281 2.73912 98 (A)--V 0.60838 2.35314 99 (A)--V 0.64597 2.42105 100 (A)--V 0.65179 2.61468 101 (A)--V 0.66895 2.50466 102 (A)--V 0.66936 2.51362 103 (A)--V 0.67701 2.60402 104 (A)--V 0.69587 2.56156 105 (A)--V 0.72820 2.70619 106 (A)--V 0.73095 2.57210 107 (A)--V 0.74031 2.63104 108 (A)--V 0.74397 2.41842 109 (A)--V 0.75626 2.60044 110 (A)--V 0.76176 2.75145 111 (A)--V 0.76515 2.70607 112 (A)--V 0.78061 2.64993 113 (A)--V 0.80289 2.65154 114 (A)--V 0.80330 2.58931 115 (A)--V 0.82899 2.59325 116 (A)--V 0.84368 2.82975 117 (A)--V 0.85920 2.61709 118 (A)--V 0.86935 2.53794 119 (A)--V 0.89042 2.61214 120 (A)--V 0.90670 2.87986 121 (A)--V 0.91350 3.25204 122 (A)--V 0.92403 2.80371 123 (A)--V 0.92498 2.87570 124 (A)--V 0.93802 2.82698 125 (A)--V 0.94042 2.77703 126 (A)--V 0.95712 2.85928 127 (A)--V 0.95840 2.76299 128 (A)--V 0.97096 3.15303 129 (A)--V 1.00674 2.79748 130 (A)--V 1.02646 2.58009 131 (A)--V 1.03874 2.73499 132 (A)--V 1.04093 2.67233 133 (A)--V 1.04948 2.92187 134 (A)--V 1.07046 2.86454 135 (A)--V 1.07551 2.81678 136 (A)--V 1.08763 2.96432 137 (A)--V 1.09381 2.59139 138 (A)--V 1.11290 2.77951 139 (A)--V 1.13592 2.40874 140 (A)--V 1.14162 2.66947 141 (A)--V 1.15173 2.58364 142 (A)--V 1.21254 3.08053 143 (A)--V 1.21471 2.62702 144 (A)--V 1.23363 2.69372 145 (A)--V 1.24180 2.50048 146 (A)--V 1.26938 2.56541 147 (A)--V 1.30446 2.80233 148 (A)--V 1.33147 2.65239 149 (A)--V 1.35345 2.67252 150 (A)--V 1.35616 2.66634 151 (A)--V 1.38583 2.72475 152 (A)--V 1.39748 2.80756 153 (A)--V 1.39866 2.86620 154 (A)--V 1.40776 2.72406 155 (A)--V 1.44315 2.83581 156 (A)--V 1.45981 3.01386 157 (A)--V 1.49346 2.85500 158 (A)--V 1.51632 2.96425 159 (A)--V 1.55767 3.00143 160 (A)--V 1.56481 2.93220 161 (A)--V 1.60610 2.98606 162 (A)--V 1.63155 3.12200 163 (A)--V 1.66824 2.84393 164 (A)--V 1.66966 3.17559 165 (A)--V 1.68483 3.00025 166 (A)--V 1.68722 2.93106 167 (A)--V 1.69642 3.04692 168 (A)--V 1.72432 3.18141 169 (A)--V 1.72814 3.20149 170 (A)--V 1.73681 3.30635 171 (A)--V 1.75586 2.94937 172 (A)--V 1.77650 2.86038 173 (A)--V 1.79544 2.95017 174 (A)--V 1.79914 3.17158 175 (A)--V 1.81165 3.09087 176 (A)--V 1.84168 3.10020 177 (A)--V 1.84628 3.31672 178 (A)--V 1.87073 3.25919 179 (A)--V 1.87789 3.18014 180 (A)--V 1.88409 3.12765 181 (A)--V 1.90812 3.24719 182 (A)--V 1.91474 3.23571 183 (A)--V 1.91940 3.33989 184 (A)--V 1.92957 3.30815 185 (A)--V 1.93280 3.23091 186 (A)--V 1.97996 3.54932 187 (A)--V 1.98316 3.45272 188 (A)--V 2.01796 3.42221 189 (A)--V 2.03748 3.49849 190 (A)--V 2.04366 3.67866 191 (A)--V 2.06503 3.59820 192 (A)--V 2.07483 3.62846 193 (A)--V 2.10462 3.46136 194 (A)--V 2.11557 3.57576 195 (A)--V 2.12615 3.59273 196 (A)--V 2.14577 3.50022 197 (A)--V 2.16519 3.61456 198 (A)--V 2.18497 3.68494 199 (A)--V 2.20919 3.57720 200 (A)--V 2.22410 3.57616 201 (A)--V 2.25505 3.72393 202 (A)--V 2.31881 3.70848 203 (A)--V 2.32099 3.84881 204 (A)--V 2.36118 3.80435 205 (A)--V 2.38311 3.96749 206 (A)--V 2.42042 3.83742 207 (A)--V 2.43020 3.96561 208 (A)--V 2.46954 3.88615 209 (A)--V 2.48801 4.17223 210 (A)--V 2.49928 4.14211 211 (A)--V 2.55225 4.10477 212 (A)--V 2.58558 4.22952 213 (A)--V 2.60362 4.20449 214 (A)--V 2.61234 4.04184 215 (A)--V 2.63384 4.57583 216 (A)--V 2.64646 4.13241 217 (A)--V 2.67731 4.04434 218 (A)--V 2.68242 4.44694 219 (A)--V 2.70537 4.36238 220 (A)--V 2.77049 4.56799 221 (A)--V 2.80279 4.58954 222 (A)--V 2.82240 4.85272 223 (A)--V 2.83948 4.92565 224 (A)--V 2.85636 5.20100 225 (A)--V 2.86375 5.35275 226 (A)--V 2.87067 5.25363 227 (A)--V 2.89303 4.81157 228 (A)--V 2.97375 4.84657 229 (A)--V 2.99606 4.90291 230 (A)--V 3.00159 4.83274 231 (A)--V 3.10543 5.02916 232 (A)--V 3.11238 5.06015 233 (A)--V 3.17640 5.20512 234 (A)--V 3.38167 5.35766 235 (A)--V 3.64304 10.02488 236 (A)--V 3.68257 10.17595 237 (A)--V 3.73230 10.08251 238 (A)--V 3.81003 10.06720 239 (A)--V 3.83315 10.34077 240 (A)--V 3.85021 10.34217 241 (A)--V 3.89452 10.22428 242 (A)--V 3.94112 10.33561 243 (A)--V 3.98700 10.54827 244 (A)--V 4.04342 10.15378 245 (A)--V 4.09197 10.20547 246 (A)--V 4.09989 10.23368 247 (A)--V 4.25932 10.34629 248 (A)--V 4.33816 10.17758 249 (A)--V 4.39055 10.17638 250 (A)--V 4.69327 10.41495 Total kinetic energy from orbitals= 8.773637496214D+02 Exact polarizability: 152.472 -0.001 142.168 6.760 0.000 53.266 Approx polarizability: 267.985 0.001 260.974 33.426 -0.001 98.210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010874 0.000015021 0.000004031 2 6 0.000012388 -0.000002101 0.000001572 3 6 0.000001645 -0.000017238 -0.000004790 4 6 -0.000012765 0.000015484 0.000004308 5 6 0.000010087 0.000005658 0.000005320 6 6 0.000001717 -0.000019091 0.000000118 7 1 -0.000000883 0.000003602 0.000000322 8 1 -0.000001112 -0.000002360 0.000000969 9 7 -0.000004385 0.000002381 -0.000009357 10 8 0.000002803 -0.000008714 0.000005896 11 8 -0.000000528 0.000004574 0.000000490 12 7 -0.000019047 -0.000011888 0.000000285 13 8 0.000012960 0.000011617 -0.000004019 14 8 0.000011286 0.000005040 0.000001815 15 7 0.000005187 0.000002496 -0.000025099 16 8 -0.000010162 -0.000007199 0.000010527 17 8 0.000006464 -0.000000888 0.000010811 18 6 -0.000002022 0.000000706 -0.000006463 19 1 -0.000001712 -0.000002380 0.000002620 20 1 -0.000000428 0.000002302 0.000000145 21 1 -0.000000620 0.000002977 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025099 RMS 0.000008177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000011( 1) 0.000015( 22) 0.000004( 43) 2 C 0.000012( 2) -0.000002( 23) 0.000002( 44) 3 C 0.000002( 3) -0.000017( 24) -0.000005( 45) 4 C -0.000013( 4) 0.000015( 25) 0.000004( 46) 5 C 0.000010( 5) 0.000006( 26) 0.000005( 47) 6 C 0.000002( 6) -0.000019( 27) 0.000000( 48) 7 H -0.000001( 7) 0.000004( 28) 0.000000( 49) 8 H -0.000001( 8) -0.000002( 29) 0.000001( 50) 9 N -0.000004( 9) 0.000002( 30) -0.000009( 51) 10 O 0.000003( 10) -0.000009( 31) 0.000006( 52) 11 O -0.000001( 11) 0.000005( 32) 0.000000( 53) 12 N -0.000019( 12) -0.000012( 33) 0.000000( 54) 13 O 0.000013( 13) 0.000012( 34) -0.000004( 55) 14 O 0.000011( 14) 0.000005( 35) 0.000002( 56) 15 N 0.000005( 15) 0.000002( 36) -0.000025( 57) 16 O -0.000010( 16) -0.000007( 37) 0.000011( 58) 17 O 0.000006( 17) -0.000001( 38) 0.000011( 59) 18 C -0.000002( 18) 0.000001( 39) -0.000006( 60) 19 H -0.000002( 19) -0.000002( 40) 0.000003( 61) 20 H 0.000000( 20) 0.000002( 41) 0.000000( 62) 21 H -0.000001( 21) 0.000003( 42) 0.000001( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000025099 RMS 0.000008177 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 The nuclear repulsion energy is now 1097.7911838443 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) = -885.046865534 A.U. after 11 cycles Convg = 0.4362D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 54 with in-core refinement. Isotropic polarizability for W= 0.000000 116.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22023 -19.22022 -19.21439 -19.21439 -19.21356 Alpha occ. eigenvalues -- -19.21356 -14.61221 -14.60503 -14.60503 -10.30369 Alpha occ. eigenvalues -- -10.30367 -10.30121 -10.29341 -10.27423 -10.27422 Alpha occ. eigenvalues -- -10.21873 -1.26476 -1.25817 -1.25806 -1.09309 Alpha occ. eigenvalues -- -1.08585 -1.08572 -0.95682 -0.87702 -0.87027 Alpha occ. eigenvalues -- -0.79028 -0.75929 -0.74831 -0.70422 -0.62555 Alpha occ. eigenvalues -- -0.62443 -0.59822 -0.58354 -0.57250 -0.56851 Alpha occ. eigenvalues -- -0.56269 -0.55539 -0.55033 -0.54033 -0.54024 Alpha occ. eigenvalues -- -0.52313 -0.51353 -0.46452 -0.45979 -0.43678 Alpha occ. eigenvalues -- -0.42391 -0.42293 -0.35089 -0.35040 -0.34377 Alpha occ. eigenvalues -- -0.34117 -0.33814 -0.33735 -0.33279 -0.33125 Alpha occ. eigenvalues -- -0.32804 -0.31461 -0.30916 Alpha virt. eigenvalues -- -0.13085 -0.12292 -0.10696 -0.04216 -0.03481 Alpha virt. eigenvalues -- 0.04380 0.09046 0.09939 0.10018 0.12114 Alpha virt. eigenvalues -- 0.14422 0.14788 0.16710 0.17016 0.19455 Alpha virt. eigenvalues -- 0.22925 0.23314 0.24297 0.24723 0.25365 Alpha virt. eigenvalues -- 0.28913 0.30324 0.31949 0.39160 0.39723 Alpha virt. eigenvalues -- 0.42240 0.42639 0.44684 0.45682 0.47017 Alpha virt. eigenvalues -- 0.47305 0.49448 0.51614 0.51878 0.54577 Alpha virt. eigenvalues -- 0.57052 0.58168 0.58206 0.60241 0.60923 Alpha virt. eigenvalues -- 0.64921 0.65141 0.66920 0.67109 0.67517 Alpha virt. eigenvalues -- 0.69898 0.72481 0.72994 0.73965 0.74257 Alpha virt. eigenvalues -- 0.75680 0.76273 0.76306 0.78212 0.80191 Alpha virt. eigenvalues -- 0.80594 0.82928 0.84646 0.85908 0.87164 Alpha virt. eigenvalues -- 0.89285 0.90731 0.90848 0.92632 0.92664 Alpha virt. eigenvalues -- 0.93899 0.94307 0.95496 0.95796 0.96440 Alpha virt. eigenvalues -- 1.00813 1.02458 1.04057 1.04213 1.04957 Alpha virt. eigenvalues -- 1.07235 1.07861 1.08977 1.09416 1.11490 Alpha virt. eigenvalues -- 1.13794 1.14138 1.15139 1.21090 1.21391 Alpha virt. eigenvalues -- 1.23510 1.23794 1.27023 1.30274 1.33180 Alpha virt. eigenvalues -- 1.34898 1.35609 1.38708 1.39983 1.39984 Alpha virt. eigenvalues -- 1.40551 1.44317 1.46073 1.49524 1.51414 Alpha virt. eigenvalues -- 1.55903 1.56724 1.60818 1.63134 1.66375 Alpha virt. eigenvalues -- 1.66498 1.68514 1.68767 1.69739 1.72276 Alpha virt. eigenvalues -- 1.72961 1.73763 1.75729 1.76945 1.79774 Alpha virt. eigenvalues -- 1.80119 1.81281 1.84404 1.84491 1.87054 Alpha virt. eigenvalues -- 1.87898 1.88126 1.90927 1.91025 1.92019 Alpha virt. eigenvalues -- 1.93149 1.93522 1.97973 1.98494 2.01892 Alpha virt. eigenvalues -- 2.03991 2.04153 2.06535 2.07645 2.10549 Alpha virt. eigenvalues -- 2.11208 2.12624 2.14360 2.16626 2.18627 Alpha virt. eigenvalues -- 2.21023 2.22478 2.25707 2.32184 2.32203 Alpha virt. eigenvalues -- 2.36414 2.38107 2.42259 2.43036 2.46529 Alpha virt. eigenvalues -- 2.49008 2.49842 2.55140 2.58644 2.60374 Alpha virt. eigenvalues -- 2.61440 2.63536 2.64791 2.67288 2.68016 Alpha virt. eigenvalues -- 2.70615 2.77090 2.80356 2.82541 2.83827 Alpha virt. eigenvalues -- 2.85680 2.85912 2.87272 2.89071 2.97540 Alpha virt. eigenvalues -- 2.99248 3.00285 3.10509 3.11168 3.17577 Alpha virt. eigenvalues -- 3.38144 3.64121 3.68536 3.73183 3.80798 Alpha virt. eigenvalues -- 3.83576 3.85288 3.89533 3.93821 3.98145 Alpha virt. eigenvalues -- 4.04338 4.09168 4.10048 4.26320 4.33852 Alpha virt. eigenvalues -- 4.39073 4.69345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128273 0.452432 0.027265 -0.057471 -0.006953 0.381788 2 C 0.452432 4.814099 0.452396 -0.063035 -0.031413 -0.063020 3 C 0.027265 0.452396 5.128306 0.381789 -0.006953 -0.057469 4 C -0.057471 -0.063035 0.381789 5.261691 0.422097 -0.097040 5 C -0.006953 -0.031413 -0.006953 0.422097 5.026228 0.422119 6 C 0.381788 -0.063020 -0.057469 -0.097040 0.422119 5.261641 7 H -0.030318 0.004093 -0.000131 0.005543 -0.021825 0.336229 8 H -0.000131 0.004093 -0.030315 0.336226 -0.021827 0.005543 9 N 0.149224 -0.030797 0.004007 0.000374 0.003323 -0.045171 10 O -0.070224 -0.013083 -0.000117 -0.000005 -0.000030 0.004714 11 O -0.096195 0.002590 -0.000073 0.000003 0.001541 0.007359 12 N 0.004007 -0.030789 0.149226 -0.045174 0.003324 0.000374 13 O -0.000073 0.002590 -0.096210 0.007359 0.001542 0.000003 14 O -0.000117 -0.013091 -0.070224 0.004718 -0.000030 -0.000005 15 N 0.003233 0.000695 0.003233 -0.032365 0.150532 -0.032370 16 O 0.001663 0.000003 -0.000003 0.007725 -0.102167 0.002803 17 O -0.000003 0.000003 0.001663 0.002800 -0.102163 0.007726 18 C -0.063686 0.381937 -0.063690 0.007775 -0.000566 0.007775 19 H 0.004847 -0.022813 -0.009088 -0.000004 0.000021 -0.000085 20 H -0.009088 -0.022813 0.004849 -0.000085 0.000021 -0.000004 21 H -0.001605 -0.014475 -0.001608 -0.000272 0.000045 -0.000272 7 8 9 10 11 12 1 C -0.030318 -0.000131 0.149224 -0.070224 -0.096195 0.004007 2 C 0.004093 0.004093 -0.030797 -0.013083 0.002590 -0.030789 3 C -0.000131 -0.030315 0.004007 -0.000117 -0.000073 0.149226 4 C 0.005543 0.336226 0.000374 -0.000005 0.000003 -0.045174 5 C -0.021825 -0.021827 0.003323 -0.000030 0.001541 0.003324 6 C 0.336229 0.005543 -0.045171 0.004714 0.007359 0.000374 7 H 0.463922 -0.000094 -0.008706 0.000177 0.013980 0.000004 8 H -0.000094 0.463915 0.000004 0.000000 0.000000 -0.008707 9 N -0.008706 0.000004 6.010367 0.274737 0.291035 -0.000027 10 O 0.000177 0.000000 0.274737 8.243966 -0.088728 0.000001 11 O 0.013980 0.000000 0.291035 -0.088728 8.230925 0.000000 12 N 0.000004 -0.008707 -0.000027 0.000001 0.000000 6.010324 13 O 0.000000 0.013983 0.000000 0.000000 0.000000 0.291054 14 O 0.000000 0.000177 0.000001 0.000000 0.000000 0.274727 15 N -0.010296 -0.010297 -0.000050 0.000000 -0.000004 -0.000050 16 O 0.016937 0.000157 -0.000003 0.000000 0.000001 0.000000 17 O 0.000157 0.016940 0.000000 0.000000 0.000000 -0.000003 18 C -0.000070 -0.000070 -0.012523 0.000697 0.000393 -0.012524 19 H 0.000001 -0.000003 -0.000002 0.000779 0.000003 0.002233 20 H -0.000003 0.000001 0.002233 0.002668 -0.000402 -0.000002 21 H 0.000000 0.000000 0.000765 0.000566 0.000004 0.000765 13 14 15 16 17 18 1 C -0.000073 -0.000117 0.003233 0.001663 -0.000003 -0.063686 2 C 0.002590 -0.013091 0.000695 0.000003 0.000003 0.381937 3 C -0.096210 -0.070224 0.003233 -0.000003 0.001663 -0.063690 4 C 0.007359 0.004718 -0.032365 0.007725 0.002800 0.007775 5 C 0.001542 -0.000030 0.150532 -0.102167 -0.102163 -0.000566 6 C 0.000003 -0.000005 -0.032370 0.002803 0.007726 0.007775 7 H 0.000000 0.000000 -0.010296 0.016937 0.000157 -0.000070 8 H 0.013983 0.000177 -0.010297 0.000157 0.016940 -0.000070 9 N 0.000000 0.000001 -0.000050 -0.000003 0.000000 -0.012523 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000697 11 O 0.000000 0.000000 -0.000004 0.000001 0.000000 0.000393 12 N 0.291054 0.274727 -0.000050 0.000000 -0.000003 -0.012524 13 O 8.230917 -0.088724 -0.000004 0.000000 0.000001 0.000393 14 O -0.088724 8.243989 0.000000 0.000000 0.000000 0.000698 15 N -0.000004 0.000000 5.946064 0.297813 0.297804 0.000002 16 O 0.000000 0.000000 0.297813 8.258491 -0.100630 0.000000 17 O 0.000001 0.000000 0.297804 -0.100630 8.258499 0.000000 18 C 0.000393 0.000698 0.000002 0.000000 0.000000 5.175695 19 H -0.000402 0.002663 0.000000 0.000000 0.000000 0.356948 20 H 0.000003 0.000780 0.000000 0.000000 0.000000 0.356944 21 H 0.000004 0.000568 0.000000 0.000000 0.000000 0.361086 19 20 21 1 C 0.004847 -0.009088 -0.001605 2 C -0.022813 -0.022813 -0.014475 3 C -0.009088 0.004849 -0.001608 4 C -0.000004 -0.000085 -0.000272 5 C 0.000021 0.000021 0.000045 6 C -0.000085 -0.000004 -0.000272 7 H 0.000001 -0.000003 0.000000 8 H -0.000003 0.000001 0.000000 9 N -0.000002 0.002233 0.000765 10 O 0.000779 0.002668 0.000566 11 O 0.000003 -0.000402 0.000004 12 N 0.002233 -0.000002 0.000765 13 O -0.000402 0.000003 0.000004 14 O 0.002663 0.000780 0.000568 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.356948 0.356944 0.361086 19 H 0.528503 -0.027487 -0.024317 20 H -0.027487 0.528496 -0.024316 21 H -0.024317 -0.024316 0.483401 Mulliken atomic charges: 1 1 C 0.183133 2 C 0.190399 3 C 0.183146 4 C -0.142648 5 C 0.263134 6 C -0.142637 7 H 0.230401 8 H 0.230407 9 N 0.361208 10 O -0.356119 11 O -0.362431 12 N 0.361237 13 O -0.362435 14 O -0.356129 15 N 0.386059 16 O -0.382789 17 O -0.382792 18 C -0.497214 19 H 0.188203 20 H 0.188207 21 H 0.219661 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.183133 2 C 0.190399 3 C 0.183146 4 C 0.087759 5 C 0.263134 6 C 0.087764 7 H 0.000000 8 H 0.000000 9 N 0.361208 10 O -0.356119 11 O -0.362431 12 N 0.361237 13 O -0.362435 14 O -0.356129 15 N 0.386059 16 O -0.382789 17 O -0.382792 18 C 0.098857 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.131506 2 C 0.219570 3 C -0.131509 4 C 0.045442 5 C -0.173983 6 C 0.045472 7 H 0.146975 8 H 0.146988 9 N 1.068049 10 O -0.576429 11 O -0.593821 12 N 1.068083 13 O -0.593835 14 O -0.576426 15 N 1.177784 16 O -0.623962 17 O -0.623960 18 C -0.003368 19 H 0.029333 20 H 0.029345 21 H 0.051759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.131506 2 C 0.219570 3 C -0.131509 4 C 0.192430 5 C -0.173983 6 C 0.192447 7 H 0.000000 8 H 0.000000 9 N 1.068049 10 O -0.576429 11 O -0.593821 12 N 1.068083 13 O -0.593835 14 O -0.576426 15 N 1.177784 16 O -0.623962 17 O -0.623960 18 C 0.107068 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.0936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1986 Y= 0.0003 Z= 0.1728 Tot= 2.2053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.8813 YY= -108.4064 ZZ= -86.4896 XY= -0.0011 XZ= -2.8984 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9555 YY= -9.4806 ZZ= 12.4361 XY= -0.0011 XZ= -2.8984 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -66.5809 YYY= -0.0045 ZZZ= -1.8103 XYY= 26.7970 XXY= 0.0068 XXZ= 11.1219 XZZ= 3.1174 YZZ= 0.0027 YYZ= -8.6872 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2438.5355 YYYY= -2256.2522 ZZZZ= -122.4408 XXXY= 0.0062 XXXZ= -3.7441 YYYX= -0.0083 YYYZ= 0.0089 ZZZX= 3.5240 ZZZY= 0.0009 XXYY= -772.9178 XXZZ= -367.5280 YYZZ= -349.2445 XXYZ= -0.0092 YYXZ= -16.5778 ZZXY= -0.0043 N-N= 1.097791183844D+03 E-N=-4.263889847178D+03 KE= 8.773647263894D+02 Exact polarizability: 153.592 -0.001 141.774 6.724 0.000 53.233 Approx polarizability: 270.864 0.001 259.411 33.598 -0.001 98.266 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522582 -0.000158533 -0.000009507 2 6 -0.000840531 0.000009553 0.000131420 3 6 0.000488849 0.000149301 0.000000534 4 6 -0.000293145 0.000312739 -0.000054018 5 6 0.000725205 0.000011587 -0.000070667 6 6 -0.000330173 -0.000324032 -0.000048539 7 1 -0.000306599 -0.000007039 0.000043706 8 1 -0.000311612 0.000005950 0.000043243 9 7 -0.002009355 -0.000468483 -0.000864911 10 8 0.001445503 0.000412692 0.000460384 11 8 0.000903091 -0.000208515 0.000351344 12 7 -0.002013671 0.000443795 -0.000873610 13 8 0.000902012 0.000227597 0.000355490 14 8 0.001452631 -0.000402774 0.000463734 15 7 -0.003680395 0.000006066 0.000143909 16 8 0.001624018 -0.000382214 -0.000057793 17 8 0.001620677 0.000374515 -0.000058134 18 6 0.000328763 -0.000001520 0.000218195 19 1 -0.000084134 -0.000057926 -0.000067477 20 1 -0.000080789 0.000056190 -0.000065200 21 1 -0.000062929 0.000001052 -0.000042104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680395 RMS 0.000783556 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 The nuclear repulsion energy is now 1097.7911838443 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) = -885.044688020 A.U. after 11 cycles Convg = 0.4958D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 8.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 54 with in-core refinement. Isotropic polarizability for W= 0.000000 115.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21980 -19.21980 -19.21875 -19.21874 -19.20731 Alpha occ. eigenvalues -- -19.20730 -14.61004 -14.61004 -14.59977 -10.30511 Alpha occ. eigenvalues -- -10.30509 -10.29797 -10.29585 -10.27255 -10.27254 Alpha occ. eigenvalues -- -10.23023 -1.26346 -1.26335 -1.25174 -1.09121 Alpha occ. eigenvalues -- -1.09109 -1.07991 -0.95681 -0.87521 -0.87217 Alpha occ. eigenvalues -- -0.79441 -0.75793 -0.74845 -0.70798 -0.62920 Alpha occ. eigenvalues -- -0.62312 -0.59244 -0.58602 -0.57282 -0.56441 Alpha occ. eigenvalues -- -0.55980 -0.55630 -0.55388 -0.54276 -0.53258 Alpha occ. eigenvalues -- -0.52546 -0.51358 -0.47152 -0.45965 -0.44179 Alpha occ. eigenvalues -- -0.43234 -0.42594 -0.35031 -0.34930 -0.34604 Alpha occ. eigenvalues -- -0.34329 -0.33638 -0.33610 -0.33252 -0.33008 Alpha occ. eigenvalues -- -0.31745 -0.31664 -0.31243 Alpha virt. eigenvalues -- -0.12696 -0.12560 -0.10700 -0.04434 -0.03198 Alpha virt. eigenvalues -- 0.04430 0.08911 0.09365 0.09704 0.11503 Alpha virt. eigenvalues -- 0.13520 0.15265 0.15593 0.17249 0.18914 Alpha virt. eigenvalues -- 0.22911 0.23564 0.24461 0.24616 0.25109 Alpha virt. eigenvalues -- 0.28741 0.30268 0.31971 0.39206 0.39448 Alpha virt. eigenvalues -- 0.41952 0.43013 0.44639 0.45679 0.46884 Alpha virt. eigenvalues -- 0.47575 0.49051 0.51265 0.51909 0.54362 Alpha virt. eigenvalues -- 0.57051 0.58161 0.58310 0.60332 0.60749 Alpha virt. eigenvalues -- 0.64285 0.65130 0.66673 0.66921 0.67895 Alpha virt. eigenvalues -- 0.69376 0.72871 0.73160 0.74315 0.74456 Alpha virt. eigenvalues -- 0.75675 0.76058 0.76759 0.77894 0.79951 Alpha virt. eigenvalues -- 0.80523 0.82875 0.84091 0.85714 0.86951 Alpha virt. eigenvalues -- 0.88739 0.90593 0.91805 0.92147 0.92329 Alpha virt. eigenvalues -- 0.93668 0.93805 0.95923 0.96041 0.97753 Alpha virt. eigenvalues -- 1.00506 1.02795 1.03774 1.03913 1.04970 Alpha virt. eigenvalues -- 1.06871 1.07245 1.08562 1.09301 1.11147 Alpha virt. eigenvalues -- 1.13383 1.14181 1.15220 1.21435 1.21541 Alpha virt. eigenvalues -- 1.23216 1.24571 1.26862 1.30606 1.33102 Alpha virt. eigenvalues -- 1.35608 1.35784 1.38453 1.39514 1.39745 Alpha virt. eigenvalues -- 1.41036 1.44328 1.45893 1.49167 1.51844 Alpha virt. eigenvalues -- 1.55626 1.56241 1.60396 1.63171 1.67263 Alpha virt. eigenvalues -- 1.67427 1.68445 1.68658 1.69556 1.72591 Alpha virt. eigenvalues -- 1.72681 1.73593 1.75440 1.78368 1.79299 Alpha virt. eigenvalues -- 1.79707 1.81044 1.83907 1.84796 1.87081 Alpha virt. eigenvalues -- 1.87679 1.88685 1.90597 1.91774 1.92134 Alpha virt. eigenvalues -- 1.92784 1.93037 1.98023 1.98135 2.01672 Alpha virt. eigenvalues -- 2.03503 2.04574 2.06430 2.07347 2.10349 Alpha virt. eigenvalues -- 2.11949 2.12605 2.14777 2.16430 2.18373 Alpha virt. eigenvalues -- 2.20826 2.22345 2.25307 2.31572 2.31981 Alpha virt. eigenvalues -- 2.35829 2.38510 2.41824 2.42989 2.47396 Alpha virt. eigenvalues -- 2.48606 2.50009 2.55298 2.58471 2.60342 Alpha virt. eigenvalues -- 2.61023 2.63231 2.64501 2.68203 2.68460 Alpha virt. eigenvalues -- 2.70460 2.77007 2.80176 2.81934 2.84050 Alpha virt. eigenvalues -- 2.85373 2.86664 2.87276 2.89575 2.97207 Alpha virt. eigenvalues -- 2.99956 3.00025 3.10574 3.11326 3.17714 Alpha virt. eigenvalues -- 3.38190 3.64449 3.67975 3.73289 3.81216 Alpha virt. eigenvalues -- 3.83049 3.84750 3.89347 3.94425 3.99287 Alpha virt. eigenvalues -- 4.04338 4.09224 4.09930 4.25540 4.33777 Alpha virt. eigenvalues -- 4.39039 4.69309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128104 0.456122 0.029607 -0.057880 -0.006089 0.375141 2 C 0.456122 4.808555 0.456087 -0.062451 -0.031898 -0.062436 3 C 0.029607 0.456087 5.128136 0.375141 -0.006089 -0.057878 4 C -0.057880 -0.062451 0.375141 5.261508 0.424650 -0.096781 5 C -0.006089 -0.031898 -0.006089 0.424650 5.023362 0.424673 6 C 0.375141 -0.062436 -0.057878 -0.096781 0.424673 5.261455 7 H -0.030423 0.003971 -0.000121 0.005543 -0.020291 0.336077 8 H -0.000121 0.003971 -0.030419 0.336074 -0.020293 0.005543 9 N 0.151503 -0.031052 0.004041 0.000360 0.003253 -0.045333 10 O -0.071326 -0.013419 -0.000125 -0.000004 -0.000031 0.004781 11 O -0.094914 0.002591 -0.000069 0.000002 0.001459 0.006703 12 N 0.004041 -0.031043 0.151505 -0.045336 0.003253 0.000360 13 O -0.000069 0.002591 -0.094928 0.006703 0.001460 0.000002 14 O -0.000125 -0.013428 -0.071325 0.004784 -0.000031 -0.000004 15 N 0.003334 0.000695 0.003335 -0.031803 0.142916 -0.031808 16 O 0.001757 0.000002 -0.000003 0.007733 -0.102656 0.004043 17 O -0.000003 0.000002 0.001758 0.004040 -0.102652 0.007733 18 C -0.064486 0.381599 -0.064490 0.008146 -0.000670 0.008145 19 H 0.004653 -0.022508 -0.008557 -0.000019 0.000025 -0.000093 20 H -0.008558 -0.022508 0.004655 -0.000093 0.000025 -0.000019 21 H -0.001461 -0.014958 -0.001464 -0.000261 0.000044 -0.000261 7 8 9 10 11 12 1 C -0.030423 -0.000121 0.151503 -0.071326 -0.094914 0.004041 2 C 0.003971 0.003971 -0.031052 -0.013419 0.002591 -0.031043 3 C -0.000121 -0.030419 0.004041 -0.000125 -0.000069 0.151505 4 C 0.005543 0.336074 0.000360 -0.000004 0.000002 -0.045336 5 C -0.020291 -0.020293 0.003253 -0.000031 0.001459 0.003253 6 C 0.336077 0.005543 -0.045333 0.004781 0.006703 0.000360 7 H 0.454056 -0.000090 -0.008575 0.000170 0.013122 0.000004 8 H -0.000090 0.454046 0.000004 0.000000 0.000000 -0.008577 9 N -0.008575 0.000004 6.008123 0.274455 0.293073 -0.000027 10 O 0.000170 0.000000 0.274455 8.260546 -0.088632 0.000001 11 O 0.013122 0.000000 0.293073 -0.088632 8.223619 0.000000 12 N 0.000004 -0.008577 -0.000027 0.000001 0.000000 6.008081 13 O 0.000000 0.013124 0.000000 0.000000 0.000000 0.293090 14 O 0.000000 0.000170 0.000001 0.000000 0.000000 0.274445 15 N -0.010099 -0.010100 -0.000049 0.000000 -0.000003 -0.000049 16 O 0.017396 0.000166 -0.000003 0.000000 0.000001 0.000000 17 O 0.000166 0.017399 0.000000 0.000000 0.000000 -0.000003 18 C -0.000069 -0.000069 -0.013258 0.001153 0.000398 -0.013259 19 H 0.000001 -0.000004 0.000005 0.000807 0.000003 0.002325 20 H -0.000004 0.000001 0.002325 0.003014 -0.000411 0.000005 21 H 0.000000 0.000000 0.000754 0.000652 0.000003 0.000755 13 14 15 16 17 18 1 C -0.000069 -0.000125 0.003334 0.001757 -0.000003 -0.064486 2 C 0.002591 -0.013428 0.000695 0.000002 0.000002 0.381599 3 C -0.094928 -0.071325 0.003335 -0.000003 0.001758 -0.064490 4 C 0.006703 0.004784 -0.031803 0.007733 0.004040 0.008146 5 C 0.001460 -0.000031 0.142916 -0.102656 -0.102652 -0.000670 6 C 0.000002 -0.000004 -0.031808 0.004043 0.007733 0.008145 7 H 0.000000 0.000000 -0.010099 0.017396 0.000166 -0.000069 8 H 0.013124 0.000170 -0.010100 0.000166 0.017399 -0.000069 9 N 0.000000 0.000001 -0.000049 -0.000003 0.000000 -0.013258 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.001153 11 O 0.000000 0.000000 -0.000003 0.000001 0.000000 0.000398 12 N 0.293090 0.274445 -0.000049 0.000000 -0.000003 -0.013259 13 O 8.223611 -0.088628 -0.000003 0.000000 0.000001 0.000398 14 O -0.088628 8.260568 0.000000 0.000000 0.000000 0.001154 15 N -0.000003 0.000000 5.955614 0.295044 0.295035 0.000002 16 O 0.000000 0.000000 0.295044 8.245684 -0.100763 0.000000 17 O 0.000001 0.000000 0.295035 -0.100763 8.245690 0.000000 18 C 0.000398 0.001154 0.000002 0.000000 0.000000 5.180026 19 H -0.000411 0.003009 0.000000 0.000000 0.000000 0.354818 20 H 0.000003 0.000807 0.000000 0.000000 0.000000 0.354811 21 H 0.000003 0.000655 0.000000 0.000000 0.000000 0.360936 19 20 21 1 C 0.004653 -0.008558 -0.001461 2 C -0.022508 -0.022508 -0.014958 3 C -0.008557 0.004655 -0.001464 4 C -0.000019 -0.000093 -0.000261 5 C 0.000025 0.000025 0.000044 6 C -0.000093 -0.000019 -0.000261 7 H 0.000001 -0.000004 0.000000 8 H -0.000004 0.000001 0.000000 9 N 0.000005 0.002325 0.000754 10 O 0.000807 0.003014 0.000652 11 O 0.000003 -0.000411 0.000003 12 N 0.002325 0.000005 0.000755 13 O -0.000411 0.000003 0.000003 14 O 0.003009 0.000807 0.000655 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.354818 0.354811 0.360936 19 H 0.541283 -0.028340 -0.025987 20 H -0.028340 0.541280 -0.025987 21 H -0.025987 -0.025987 0.498993 Mulliken atomic charges: 1 1 C 0.181192 2 C 0.189516 3 C 0.181205 4 C -0.140055 5 C 0.265580 6 C -0.140044 7 H 0.239167 8 H 0.239174 9 N 0.360401 10 O -0.372043 11 O -0.356944 12 N 0.360429 13 O -0.356947 14 O -0.372053 15 N 0.387941 16 O -0.368401 17 O -0.368402 18 C -0.495284 19 H 0.178992 20 H 0.178993 21 H 0.207584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181192 2 C 0.189516 3 C 0.181205 4 C 0.099119 5 C 0.265580 6 C 0.099122 7 H 0.000000 8 H 0.000000 9 N 0.360401 10 O -0.372043 11 O -0.356944 12 N 0.360429 13 O -0.356947 14 O -0.372053 15 N 0.387941 16 O -0.368401 17 O -0.368402 18 C 0.070284 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.133110 2 C 0.201586 3 C -0.133116 4 C 0.035937 5 C -0.133784 6 C 0.035960 7 H 0.153483 8 H 0.153498 9 N 1.081563 10 O -0.600687 11 O -0.590025 12 N 1.081596 13 O -0.590036 14 O -0.600684 15 N 1.130742 16 O -0.594010 17 O -0.594006 18 C 0.020096 19 H 0.019758 20 H 0.019770 21 H 0.035468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.133110 2 C 0.201586 3 C -0.133116 4 C 0.189435 5 C -0.133784 6 C 0.189444 7 H 0.000000 8 H 0.000000 9 N 1.081563 10 O -0.600687 11 O -0.590025 12 N 1.081596 13 O -0.590036 14 O -0.600684 15 N 1.130742 16 O -0.594010 17 O -0.594006 18 C 0.095092 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.1633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7336 Y= 0.0003 Z= 0.2377 Tot= 0.7711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.8258 YY= -108.4671 ZZ= -86.5780 XY= -0.0011 XZ= -3.0957 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8688 YY= -9.5101 ZZ= 12.3790 XY= -0.0011 XZ= -3.0957 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.8727 YYY= -0.0045 ZZZ= -1.6986 XYY= 31.3652 XXY= 0.0066 XXZ= 11.2172 XZZ= 4.1340 YZZ= 0.0026 YYZ= -7.8950 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2427.6355 YYYY= -2255.5610 ZZZZ= -122.6818 XXXY= 0.0054 XXXZ= -5.4477 YYYX= -0.0079 YYYZ= 0.0088 ZZZX= 3.2192 ZZZY= 0.0008 XXYY= -777.1282 XXZZ= -368.5355 YYZZ= -349.5245 XXYZ= -0.0092 YYXZ= -17.9485 ZZXY= -0.0043 N-N= 1.097791183844D+03 E-N=-4.263853835452D+03 KE= 8.773628847803D+02 Exact polarizability: 151.526 0.000 142.581 6.791 0.000 53.300 Approx polarizability: 265.516 0.001 262.593 33.244 -0.001 98.156 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457965 0.000119845 0.000000295 2 6 0.000753769 0.000009237 -0.000132170 3 6 -0.000491642 -0.000128677 0.000010317 4 6 0.000297391 -0.000289315 0.000045656 5 6 -0.000619764 0.000011413 0.000053874 6 6 0.000260733 0.000277943 0.000051217 7 1 0.000322727 0.000002934 -0.000043920 8 1 0.000317815 -0.000003978 -0.000044330 9 7 0.002035026 0.000470205 0.000893855 10 8 -0.001503231 -0.000421608 -0.000481834 11 8 -0.000886422 0.000208962 -0.000353406 12 7 0.002030491 -0.000494859 0.000884420 13 8 -0.000887531 -0.000189929 -0.000349001 14 8 -0.001495959 0.000431513 -0.000478025 15 7 0.003570810 0.000005962 -0.000090955 16 8 -0.001572456 0.000301841 0.000036384 17 8 -0.001575986 -0.000309465 0.000035947 18 6 -0.000284163 -0.000001044 -0.000185886 19 1 0.000069858 0.000066216 0.000062910 20 1 0.000073267 -0.000068238 0.000065252 21 1 0.000043233 0.000001043 0.000019399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570810 RMS 0.000772235 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 The nuclear repulsion energy is now 1097.7911838443 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) = -885.045758175 A.U. after 12 cycles Convg = 0.4495D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 9.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22253 -19.22164 -19.21386 -19.21375 -19.21161 Alpha occ. eigenvalues -- -19.21066 -14.61270 -14.60603 -14.60234 -10.30572 Alpha occ. eigenvalues -- -10.30305 -10.29960 -10.29462 -10.27450 -10.27229 Alpha occ. eigenvalues -- -10.22446 -1.26622 -1.25829 -1.25527 -1.09400 Alpha occ. eigenvalues -- -1.08654 -1.08291 -0.95681 -0.87627 -0.87106 Alpha occ. eigenvalues -- -0.79222 -0.75901 -0.74800 -0.70618 -0.62859 Alpha occ. eigenvalues -- -0.62261 -0.59542 -0.58505 -0.57182 -0.56542 Alpha occ. eigenvalues -- -0.56303 -0.55763 -0.55038 -0.54208 -0.53547 Alpha occ. eigenvalues -- -0.52453 -0.51334 -0.46783 -0.45956 -0.43933 Alpha occ. eigenvalues -- -0.42832 -0.42456 -0.35114 -0.34866 -0.34792 Alpha occ. eigenvalues -- -0.33971 -0.33809 -0.33547 -0.33314 -0.33048 Alpha occ. eigenvalues -- -0.32318 -0.31731 -0.30900 Alpha virt. eigenvalues -- -0.12898 -0.12447 -0.10672 -0.04336 -0.03326 Alpha virt. eigenvalues -- 0.04404 0.08991 0.09657 0.09947 0.11721 Alpha virt. eigenvalues -- 0.13940 0.15023 0.16142 0.17177 0.19185 Alpha virt. eigenvalues -- 0.22975 0.23392 0.24350 0.24735 0.25173 Alpha virt. eigenvalues -- 0.28851 0.30245 0.31995 0.39178 0.39594 Alpha virt. eigenvalues -- 0.42057 0.42871 0.44664 0.45676 0.47013 Alpha virt. eigenvalues -- 0.47374 0.49252 0.51433 0.51895 0.54490 Alpha virt. eigenvalues -- 0.57051 0.58144 0.58272 0.60279 0.60838 Alpha virt. eigenvalues -- 0.64587 0.65103 0.66898 0.66938 0.67752 Alpha virt. eigenvalues -- 0.69598 0.72764 0.73030 0.74057 0.74400 Alpha virt. eigenvalues -- 0.75591 0.76181 0.76632 0.78013 0.80266 Alpha virt. eigenvalues -- 0.80382 0.82783 0.84461 0.85927 0.86970 Alpha virt. eigenvalues -- 0.89037 0.90665 0.91321 0.92171 0.92642 Alpha virt. eigenvalues -- 0.93868 0.94071 0.95590 0.95990 0.97098 Alpha virt. eigenvalues -- 1.00640 1.02621 1.03857 1.04054 1.05012 Alpha virt. eigenvalues -- 1.06942 1.07606 1.08813 1.09405 1.11312 Alpha virt. eigenvalues -- 1.13596 1.14169 1.15182 1.21152 1.21575 Alpha virt. eigenvalues -- 1.23365 1.24180 1.26930 1.30451 1.33143 Alpha virt. eigenvalues -- 1.35338 1.35623 1.38510 1.39701 1.39960 Alpha virt. eigenvalues -- 1.40776 1.44330 1.45990 1.49336 1.51639 Alpha virt. eigenvalues -- 1.55675 1.56563 1.60625 1.63149 1.66819 Alpha virt. eigenvalues -- 1.66959 1.68467 1.68742 1.69632 1.72407 Alpha virt. eigenvalues -- 1.72838 1.73687 1.75559 1.77648 1.79466 Alpha virt. eigenvalues -- 1.79971 1.81187 1.84170 1.84650 1.87045 Alpha virt. eigenvalues -- 1.87811 1.88405 1.90815 1.91475 1.91933 Alpha virt. eigenvalues -- 1.92691 1.93571 1.97984 1.98322 2.01776 Alpha virt. eigenvalues -- 2.03676 2.04417 2.06454 2.07573 2.10461 Alpha virt. eigenvalues -- 2.11564 2.12615 2.14577 2.16519 2.18497 Alpha virt. eigenvalues -- 2.20921 2.22409 2.25506 2.31827 2.32143 Alpha virt. eigenvalues -- 2.36114 2.38315 2.41959 2.43108 2.46953 Alpha virt. eigenvalues -- 2.48779 2.49948 2.55221 2.58545 2.60317 Alpha virt. eigenvalues -- 2.61248 2.63397 2.64669 2.67730 2.68243 Alpha virt. eigenvalues -- 2.70549 2.77032 2.80207 2.82273 2.83953 Alpha virt. eigenvalues -- 2.85485 2.86409 2.87234 2.89302 2.97338 Alpha virt. eigenvalues -- 2.99600 3.00197 3.10548 3.11241 3.17642 Alpha virt. eigenvalues -- 3.38167 3.64263 3.68257 3.73267 3.80990 Alpha virt. eigenvalues -- 3.83136 3.85200 3.89451 3.94124 3.98704 Alpha virt. eigenvalues -- 4.04339 4.09195 4.09991 4.25932 4.33815 Alpha virt. eigenvalues -- 4.39054 4.69327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126101 0.455462 0.028441 -0.057483 -0.006286 0.378582 2 C 0.455462 4.811227 0.453087 -0.062551 -0.031638 -0.062966 3 C 0.028441 0.453087 5.130218 0.378426 -0.006715 -0.057872 4 C -0.057483 -0.062551 0.378426 5.262500 0.425537 -0.096880 5 C -0.006286 -0.031638 -0.006715 0.425537 5.024612 0.421289 6 C 0.378582 -0.062966 -0.057872 -0.096880 0.421289 5.260515 7 H -0.029536 0.003977 -0.000111 0.005444 -0.020788 0.336378 8 H -0.000142 0.004087 -0.031239 0.335892 -0.021309 0.005644 9 N 0.147617 -0.030840 0.004043 0.000376 0.003345 -0.044880 10 O -0.070356 -0.013565 -0.000124 -0.000004 -0.000032 0.004762 11 O -0.095136 0.002572 -0.000072 0.000002 0.001528 0.007427 12 N 0.004003 -0.030989 0.153069 -0.045615 0.003232 0.000358 13 O -0.000071 0.002609 -0.095973 0.006639 0.001473 0.000003 14 O -0.000118 -0.012944 -0.071211 0.004736 -0.000029 -0.000004 15 N 0.003303 0.000695 0.003264 -0.032445 0.146764 -0.031761 16 O 0.001693 0.000002 -0.000002 0.007717 -0.101419 0.003390 17 O -0.000004 0.000003 0.001726 0.003445 -0.103386 0.007740 18 C -0.063296 0.381888 -0.064828 0.007915 -0.000617 0.008002 19 H 0.004811 -0.023346 -0.008979 -0.000009 0.000022 -0.000087 20 H -0.008675 -0.022003 0.004696 -0.000091 0.000024 -0.000013 21 H -0.001760 -0.014714 -0.001312 -0.000261 0.000045 -0.000273 7 8 9 10 11 12 1 C -0.029536 -0.000142 0.147617 -0.070356 -0.095136 0.004003 2 C 0.003977 0.004087 -0.030840 -0.013565 0.002572 -0.030989 3 C -0.000111 -0.031239 0.004043 -0.000124 -0.000072 0.153069 4 C 0.005444 0.335892 0.000376 -0.000004 0.000002 -0.045615 5 C -0.020788 -0.021309 0.003345 -0.000032 0.001528 0.003232 6 C 0.336378 0.005644 -0.044880 0.004762 0.007427 0.000358 7 H 0.450698 -0.000092 -0.008535 0.000176 0.013529 0.000004 8 H -0.000092 0.467389 0.000004 0.000000 0.000000 -0.008750 9 N -0.008535 0.000004 6.013242 0.272734 0.290981 -0.000027 10 O 0.000176 0.000000 0.272734 8.250274 -0.088700 0.000001 11 O 0.013529 0.000000 0.290981 -0.088700 8.218775 0.000000 12 N 0.000004 -0.008750 -0.000027 0.000001 0.000000 6.005280 13 O 0.000000 0.013563 0.000000 0.000000 0.000000 0.293053 14 O 0.000000 0.000171 0.000001 0.000000 0.000000 0.276493 15 N -0.010041 -0.010361 -0.000050 0.000000 -0.000004 -0.000049 16 O 0.016695 0.000164 -0.000002 0.000000 0.000001 0.000000 17 O 0.000158 0.017643 0.000000 0.000000 0.000000 -0.000003 18 C -0.000068 -0.000071 -0.012803 0.001396 0.000407 -0.012971 19 H 0.000001 -0.000004 0.000001 0.000816 0.000003 0.002255 20 H -0.000003 0.000001 0.002300 0.003012 -0.000414 0.000002 21 H 0.000000 0.000000 0.000775 0.000610 0.000004 0.000745 13 14 15 16 17 18 1 C -0.000071 -0.000118 0.003303 0.001693 -0.000004 -0.063296 2 C 0.002609 -0.012944 0.000695 0.000002 0.000003 0.381888 3 C -0.095973 -0.071211 0.003264 -0.000002 0.001726 -0.064828 4 C 0.006639 0.004736 -0.032445 0.007717 0.003445 0.007915 5 C 0.001473 -0.000029 0.146764 -0.101419 -0.103386 -0.000617 6 C 0.000003 -0.000004 -0.031761 0.003390 0.007740 0.008002 7 H 0.000000 0.000000 -0.010041 0.016695 0.000158 -0.000068 8 H 0.013563 0.000171 -0.010361 0.000164 0.017643 -0.000071 9 N 0.000000 0.000001 -0.000050 -0.000002 0.000000 -0.012803 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.001396 11 O 0.000000 0.000000 -0.000004 0.000001 0.000000 0.000407 12 N 0.293053 0.276493 -0.000049 0.000000 -0.000003 -0.012971 13 O 8.235884 -0.088661 -0.000004 0.000000 0.000001 0.000383 14 O -0.088661 8.254271 0.000000 0.000000 0.000000 0.000462 15 N -0.000004 0.000000 5.950799 0.296500 0.296367 0.000002 16 O 0.000000 0.000000 0.296500 8.244268 -0.100694 0.000000 17 O 0.000001 0.000000 0.296367 -0.100694 8.259770 0.000000 18 C 0.000383 0.000462 0.000002 0.000000 0.000000 5.177612 19 H -0.000399 0.002664 0.000000 0.000000 0.000000 0.354822 20 H 0.000003 0.000771 0.000000 0.000000 0.000000 0.356914 21 H 0.000003 0.000610 0.000000 0.000000 0.000000 0.361069 19 20 21 1 C 0.004811 -0.008675 -0.001760 2 C -0.023346 -0.022003 -0.014714 3 C -0.008979 0.004696 -0.001312 4 C -0.000009 -0.000091 -0.000261 5 C 0.000022 0.000024 0.000045 6 C -0.000087 -0.000013 -0.000273 7 H 0.000001 -0.000003 0.000000 8 H -0.000004 0.000001 0.000000 9 N 0.000001 0.002300 0.000775 10 O 0.000816 0.003012 0.000610 11 O 0.000003 -0.000414 0.000004 12 N 0.002255 0.000002 0.000745 13 O -0.000399 0.000003 0.000003 14 O 0.002664 0.000771 0.000610 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.354822 0.356914 0.361069 19 H 0.543392 -0.027912 -0.025815 20 H -0.027912 0.526471 -0.024477 21 H -0.025815 -0.024477 0.491133 Mulliken atomic charges: 1 1 C 0.182850 2 C 0.189948 3 C 0.181470 4 C -0.143289 5 C 0.264348 6 C -0.139355 7 H 0.242115 8 H 0.227410 9 N 0.361717 10 O -0.361001 11 O -0.350904 12 N 0.359908 13 O -0.368505 14 O -0.367211 15 N 0.387020 16 O -0.368313 17 O -0.382768 18 C -0.496219 19 H 0.177765 20 H 0.189393 21 H 0.213619 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182850 2 C 0.189948 3 C 0.181470 4 C 0.084120 5 C 0.264348 6 C 0.102760 7 H 0.000000 8 H 0.000000 9 N 0.361717 10 O -0.361001 11 O -0.350904 12 N 0.359908 13 O -0.368505 14 O -0.367211 15 N 0.387020 16 O -0.368313 17 O -0.382768 18 C 0.084559 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.122921 2 C 0.210262 3 C -0.141658 4 C 0.039337 5 C -0.153355 6 C 0.041757 7 H 0.155127 8 H 0.145345 9 N 1.062360 10 O -0.582280 11 O -0.577728 12 N 1.087815 13 O -0.606309 14 O -0.595056 15 N 1.153470 16 O -0.599126 17 O -0.618280 18 C 0.008677 19 H 0.019618 20 H 0.029400 21 H 0.043544 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.122921 2 C 0.210262 3 C -0.141658 4 C 0.184682 5 C -0.153355 6 C 0.196884 7 H 0.000000 8 H 0.000000 9 N 1.062360 10 O -0.582280 11 O -0.577728 12 N 1.087815 13 O -0.606309 14 O -0.595056 15 N 1.153470 16 O -0.599126 17 O -0.618280 18 C 0.101240 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.1273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4626 Y= -0.6827 Z= 0.2051 Tot= 1.6271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.8481 YY= -108.4405 ZZ= -86.5340 XY= 0.0243 XZ= -2.9972 YZ= -0.1174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9073 YY= -9.4996 ZZ= 12.4069 XY= 0.0243 XZ= -2.9972 YZ= -0.1174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.1884 YYY= -6.6481 ZZZ= -1.7549 XYY= 29.0888 XXY= -2.6749 XXZ= 11.1677 XZZ= 3.6280 YZZ= -0.4736 YYZ= -8.2919 XYZ= 0.0731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2432.9836 YYYY= -2255.9602 ZZZZ= -122.5618 XXXY= -2.1249 XXXZ= -4.5962 YYYX= 3.4487 YYYZ= -1.8835 ZZZX= 3.3720 ZZZY= -0.1945 XXYY= -775.0213 XXZZ= -368.0287 YYZZ= -349.3883 XXYZ= 0.1229 YYXZ= -17.2638 ZZXY= 0.2076 N-N= 1.097791183844D+03 E-N=-4.263871769458D+03 KE= 8.773637907836D+02 Exact polarizability: 152.484 -0.404 142.215 6.761 0.020 53.266 Approx polarizability: 268.019 -1.401 261.093 33.426 -0.158 98.212 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059406 0.000248364 -0.000081236 2 6 -0.000016019 -0.000276768 -0.000003765 3 6 -0.000098160 0.000283520 0.000081701 4 6 0.000286056 0.000048910 0.000061074 5 6 -0.000001928 0.000328743 -0.000006115 6 6 -0.000253486 0.000040951 -0.000061115 7 1 -0.000007068 -0.000293597 0.000029698 8 1 0.000015254 -0.000278579 -0.000031278 9 7 -0.000403727 -0.002928987 0.000491469 10 8 0.000140917 0.001128396 -0.000114787 11 8 -0.000019955 0.001717918 -0.000315343 12 7 0.000425566 -0.002999165 -0.000486736 13 8 0.000045359 0.001792450 0.000334638 14 8 -0.000178540 0.001153247 0.000097660 15 7 -0.000000198 -0.002382515 0.000023086 16 8 -0.000522881 0.001382138 0.000014254 17 8 0.000523172 0.001423896 -0.000034764 18 6 0.000004858 -0.000237462 0.000002139 19 1 -0.000002048 0.000027321 0.000121689 20 1 0.000001087 0.000016294 -0.000121111 21 1 0.000002334 -0.000195076 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999165 RMS 0.000780898 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 The nuclear repulsion energy is now 1097.7911838443 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) = -885.045758555 A.U. after 12 cycles Convg = 0.4494D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 6.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22253 -19.22163 -19.21386 -19.21375 -19.21161 Alpha occ. eigenvalues -- -19.21066 -14.61270 -14.60603 -14.60234 -10.30572 Alpha occ. eigenvalues -- -10.30305 -10.29960 -10.29462 -10.27450 -10.27228 Alpha occ. eigenvalues -- -10.22446 -1.26622 -1.25829 -1.25528 -1.09399 Alpha occ. eigenvalues -- -1.08654 -1.08292 -0.95681 -0.87627 -0.87106 Alpha occ. eigenvalues -- -0.79222 -0.75901 -0.74800 -0.70618 -0.62858 Alpha occ. eigenvalues -- -0.62261 -0.59542 -0.58505 -0.57182 -0.56542 Alpha occ. eigenvalues -- -0.56303 -0.55762 -0.55038 -0.54208 -0.53547 Alpha occ. eigenvalues -- -0.52452 -0.51335 -0.46783 -0.45956 -0.43933 Alpha occ. eigenvalues -- -0.42832 -0.42456 -0.35113 -0.34866 -0.34791 Alpha occ. eigenvalues -- -0.33971 -0.33809 -0.33547 -0.33314 -0.33047 Alpha occ. eigenvalues -- -0.32318 -0.31730 -0.30900 Alpha virt. eigenvalues -- -0.12898 -0.12447 -0.10672 -0.04336 -0.03326 Alpha virt. eigenvalues -- 0.04404 0.08992 0.09658 0.09947 0.11721 Alpha virt. eigenvalues -- 0.13940 0.15023 0.16142 0.17177 0.19185 Alpha virt. eigenvalues -- 0.22975 0.23392 0.24350 0.24735 0.25173 Alpha virt. eigenvalues -- 0.28850 0.30245 0.31995 0.39178 0.39593 Alpha virt. eigenvalues -- 0.42057 0.42871 0.44664 0.45676 0.47013 Alpha virt. eigenvalues -- 0.47374 0.49252 0.51433 0.51895 0.54490 Alpha virt. eigenvalues -- 0.57051 0.58143 0.58273 0.60279 0.60838 Alpha virt. eigenvalues -- 0.64588 0.65102 0.66899 0.66937 0.67752 Alpha virt. eigenvalues -- 0.69599 0.72764 0.73030 0.74057 0.74400 Alpha virt. eigenvalues -- 0.75592 0.76182 0.76632 0.78014 0.80266 Alpha virt. eigenvalues -- 0.80382 0.82783 0.84461 0.85927 0.86971 Alpha virt. eigenvalues -- 0.89037 0.90665 0.91320 0.92169 0.92644 Alpha virt. eigenvalues -- 0.93869 0.94072 0.95591 0.95989 0.97098 Alpha virt. eigenvalues -- 1.00639 1.02621 1.03857 1.04054 1.05012 Alpha virt. eigenvalues -- 1.06940 1.07607 1.08811 1.09406 1.11313 Alpha virt. eigenvalues -- 1.13596 1.14169 1.15182 1.21148 1.21578 Alpha virt. eigenvalues -- 1.23365 1.24180 1.26930 1.30451 1.33144 Alpha virt. eigenvalues -- 1.35337 1.35623 1.38510 1.39701 1.39960 Alpha virt. eigenvalues -- 1.40776 1.44330 1.45990 1.49336 1.51639 Alpha virt. eigenvalues -- 1.55675 1.56563 1.60625 1.63150 1.66819 Alpha virt. eigenvalues -- 1.66960 1.68465 1.68743 1.69632 1.72408 Alpha virt. eigenvalues -- 1.72838 1.73687 1.75559 1.77648 1.79467 Alpha virt. eigenvalues -- 1.79970 1.81187 1.84169 1.84651 1.87044 Alpha virt. eigenvalues -- 1.87812 1.88404 1.90815 1.91475 1.91932 Alpha virt. eigenvalues -- 1.92691 1.93570 1.97984 1.98322 2.01776 Alpha virt. eigenvalues -- 2.03675 2.04418 2.06454 2.07573 2.10461 Alpha virt. eigenvalues -- 2.11564 2.12615 2.14577 2.16519 2.18498 Alpha virt. eigenvalues -- 2.20921 2.22409 2.25506 2.31827 2.32144 Alpha virt. eigenvalues -- 2.36114 2.38314 2.41959 2.43109 2.46953 Alpha virt. eigenvalues -- 2.48778 2.49948 2.55221 2.58545 2.60316 Alpha virt. eigenvalues -- 2.61248 2.63397 2.64670 2.67730 2.68243 Alpha virt. eigenvalues -- 2.70549 2.77032 2.80207 2.82273 2.83953 Alpha virt. eigenvalues -- 2.85485 2.86409 2.87234 2.89302 2.97338 Alpha virt. eigenvalues -- 2.99600 3.00197 3.10549 3.11241 3.17642 Alpha virt. eigenvalues -- 3.38167 3.64262 3.68257 3.73268 3.80990 Alpha virt. eigenvalues -- 3.83131 3.85204 3.89451 3.94124 3.98704 Alpha virt. eigenvalues -- 4.04339 4.09195 4.09991 4.25932 4.33815 Alpha virt. eigenvalues -- 4.39054 4.69327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130188 0.453123 0.028440 -0.057874 -0.006715 0.378424 2 C 0.453123 4.811227 0.455426 -0.062980 -0.031638 -0.062536 3 C 0.028440 0.455426 5.126136 0.378583 -0.006286 -0.057481 4 C -0.057874 -0.062980 0.378583 5.260568 0.421265 -0.096880 5 C -0.006715 -0.031638 -0.006286 0.421265 5.024613 0.425559 6 C 0.378424 -0.062536 -0.057481 -0.096880 0.425559 5.262449 7 H -0.031244 0.004087 -0.000142 0.005644 -0.021307 0.335895 8 H -0.000111 0.003977 -0.029532 0.336375 -0.020791 0.005444 9 N 0.153067 -0.030997 0.004003 0.000358 0.003232 -0.045611 10 O -0.071212 -0.012936 -0.000118 -0.000004 -0.000029 0.004733 11 O -0.095959 0.002608 -0.000071 0.000003 0.001473 0.006639 12 N 0.004043 -0.030831 0.147618 -0.044883 0.003346 0.000376 13 O -0.000072 0.002573 -0.095150 0.007427 0.001528 0.000002 14 O -0.000123 -0.013574 -0.070355 0.004765 -0.000032 -0.000004 15 N 0.003264 0.000695 0.003303 -0.031756 0.146764 -0.032450 16 O 0.001726 0.000003 -0.000004 0.007740 -0.103390 0.003449 17 O -0.000002 0.000002 0.001694 0.003387 -0.101415 0.007718 18 C -0.064825 0.381889 -0.063300 0.008002 -0.000617 0.007914 19 H 0.004694 -0.022003 -0.008675 -0.000013 0.000024 -0.000091 20 H -0.008980 -0.023345 0.004813 -0.000087 0.000022 -0.000009 21 H -0.001309 -0.014714 -0.001764 -0.000273 0.000045 -0.000261 7 8 9 10 11 12 1 C -0.031244 -0.000111 0.153067 -0.071212 -0.095959 0.004043 2 C 0.004087 0.003977 -0.030997 -0.012936 0.002608 -0.030831 3 C -0.000142 -0.029532 0.004003 -0.000118 -0.000071 0.147618 4 C 0.005644 0.336375 0.000358 -0.000004 0.000003 -0.044883 5 C -0.021307 -0.020791 0.003232 -0.000029 0.001473 0.003346 6 C 0.335895 0.005444 -0.045611 0.004733 0.006639 0.000376 7 H 0.467399 -0.000092 -0.008748 0.000171 0.013561 0.000004 8 H -0.000092 0.450690 0.000004 0.000000 0.000000 -0.008536 9 N -0.008748 0.000004 6.005322 0.276503 0.293035 -0.000027 10 O 0.000171 0.000000 0.276503 8.254247 -0.088665 0.000001 11 O 0.013561 0.000000 0.293035 -0.088665 8.235892 0.000000 12 N 0.000004 -0.008536 -0.000027 0.000001 0.000000 6.013199 13 O 0.000000 0.013532 0.000000 0.000000 0.000000 0.291000 14 O 0.000000 0.000176 0.000001 0.000000 0.000000 0.272724 15 N -0.010360 -0.010042 -0.000049 0.000000 -0.000004 -0.000050 16 O 0.017640 0.000158 -0.000003 0.000000 0.000001 0.000000 17 O 0.000164 0.016698 0.000000 0.000000 0.000000 -0.000002 18 C -0.000071 -0.000068 -0.012970 0.000462 0.000383 -0.012803 19 H 0.000001 -0.000003 0.000002 0.000771 0.000003 0.002300 20 H -0.000004 0.000001 0.002255 0.002669 -0.000399 0.000001 21 H 0.000000 0.000000 0.000744 0.000608 0.000003 0.000776 13 14 15 16 17 18 1 C -0.000072 -0.000123 0.003264 0.001726 -0.000002 -0.064825 2 C 0.002573 -0.013574 0.000695 0.000003 0.000002 0.381889 3 C -0.095150 -0.070355 0.003303 -0.000004 0.001694 -0.063300 4 C 0.007427 0.004765 -0.031756 0.007740 0.003387 0.008002 5 C 0.001528 -0.000032 0.146764 -0.103390 -0.101415 -0.000617 6 C 0.000002 -0.000004 -0.032450 0.003449 0.007718 0.007914 7 H 0.000000 0.000000 -0.010360 0.017640 0.000164 -0.000071 8 H 0.013532 0.000176 -0.010042 0.000158 0.016698 -0.000068 9 N 0.000000 0.000001 -0.000049 -0.000003 0.000000 -0.012970 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000462 11 O 0.000000 0.000000 -0.000004 0.000001 0.000000 0.000383 12 N 0.291000 0.272724 -0.000050 0.000000 -0.000002 -0.012803 13 O 8.218767 -0.088696 -0.000004 0.000000 0.000001 0.000407 14 O -0.088696 8.250296 0.000000 0.000000 0.000000 0.001397 15 N -0.000004 0.000000 5.950799 0.296376 0.296491 0.000002 16 O 0.000000 0.000000 0.296376 8.259763 -0.100694 0.000000 17 O 0.000001 0.000000 0.296491 -0.100694 8.244276 0.000000 18 C 0.000407 0.001397 0.000002 0.000000 0.000000 5.177611 19 H -0.000414 0.003007 0.000000 0.000000 0.000000 0.356920 20 H 0.000003 0.000816 0.000000 0.000000 0.000000 0.354816 21 H 0.000004 0.000612 0.000000 0.000000 0.000000 0.361069 19 20 21 1 C 0.004694 -0.008980 -0.001309 2 C -0.022003 -0.023345 -0.014714 3 C -0.008675 0.004813 -0.001764 4 C -0.000013 -0.000087 -0.000273 5 C 0.000024 0.000022 0.000045 6 C -0.000091 -0.000009 -0.000261 7 H 0.000001 -0.000004 0.000000 8 H -0.000003 0.000001 0.000000 9 N 0.000002 0.002255 0.000744 10 O 0.000771 0.002669 0.000608 11 O 0.000003 -0.000399 0.000003 12 N 0.002300 0.000001 0.000776 13 O -0.000414 0.000003 0.000004 14 O 0.003007 0.000816 0.000612 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.356920 0.354816 0.361069 19 H 0.526478 -0.027912 -0.024477 20 H -0.027912 0.543387 -0.025814 21 H -0.024477 -0.025814 0.491128 Mulliken atomic charges: 1 1 C 0.181457 2 C 0.189948 3 C 0.182863 4 C -0.139366 5 C 0.264349 6 C -0.143279 7 H 0.227402 8 H 0.242120 9 N 0.359880 10 O -0.367200 11 O -0.368502 12 N 0.361746 13 O -0.350908 14 O -0.361010 15 N 0.387020 16 O -0.382766 17 O -0.368317 18 C -0.496219 19 H 0.189390 20 H 0.177767 21 H 0.213623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181457 2 C 0.189948 3 C 0.182863 4 C 0.102755 5 C 0.264349 6 C 0.084124 7 H 0.000000 8 H 0.000000 9 N 0.359880 10 O -0.367200 11 O -0.368502 12 N 0.361746 13 O -0.350908 14 O -0.361010 15 N 0.387020 16 O -0.382766 17 O -0.368317 18 C 0.084561 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.141655 2 C 0.210268 3 C -0.122927 4 C 0.041729 5 C -0.153354 6 C 0.039362 7 H 0.145331 8 H 0.155140 9 N 1.087781 10 O -0.595058 11 O -0.606297 12 N 1.062393 13 O -0.577740 14 O -0.582275 15 N 1.153473 16 O -0.618284 17 O -0.599126 18 C 0.008673 19 H 0.029388 20 H 0.019631 21 H 0.043549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.141655 2 C 0.210268 3 C -0.122927 4 C 0.196869 5 C -0.153354 6 C 0.184693 7 H 0.000000 8 H 0.000000 9 N 1.087781 10 O -0.595058 11 O -0.606297 12 N 1.062393 13 O -0.577740 14 O -0.582275 15 N 1.153473 16 O -0.618284 17 O -0.599126 18 C 0.101241 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.1273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4626 Y= 0.6832 Z= 0.2051 Tot= 1.6273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.8481 YY= -108.4405 ZZ= -86.5340 XY= -0.0265 XZ= -2.9971 YZ= 0.1176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9072 YY= -9.4996 ZZ= 12.4069 XY= -0.0265 XZ= -2.9971 YZ= 0.1176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.1885 YYY= 6.6391 ZZZ= -1.7549 XYY= 29.0888 XXY= 2.6881 XXZ= 11.1679 XZZ= 3.6279 YZZ= 0.4788 YYZ= -8.2920 XYZ= -0.0765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2432.9830 YYYY= -2255.9585 ZZZZ= -122.5618 XXXY= 2.1362 XXXZ= -4.5954 YYYX= -3.4649 YYYZ= 1.9012 ZZZX= 3.3721 ZZZY= 0.1962 XXYY= -775.0227 XXZZ= -368.0286 YYZZ= -349.3885 XXYZ= -0.1414 YYXZ= -17.2633 ZZXY= -0.2162 N-N= 1.097791183844D+03 E-N=-4.263871769144D+03 KE= 8.773637903076D+02 Exact polarizability: 152.485 0.403 142.215 6.761 -0.021 53.266 Approx polarizability: 268.019 1.403 261.092 33.426 0.156 98.211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064292 -0.000292489 0.000071714 2 6 -0.000016190 0.000295535 -0.000003852 3 6 0.000025829 -0.000257433 -0.000071160 4 6 -0.000216745 -0.000052238 -0.000066603 5 6 -0.000001916 -0.000305715 -0.000006174 6 6 0.000249134 -0.000060305 0.000066629 7 1 0.000020196 0.000277495 -0.000030833 8 1 -0.000012037 0.000292580 0.000029270 9 7 0.000430221 0.002974159 -0.000477859 10 8 -0.000185699 -0.001143251 0.000094170 11 8 0.000046209 -0.001773277 0.000330404 12 7 -0.000407891 0.002904651 0.000482240 13 8 -0.000021288 -0.001698970 -0.000311029 14 8 0.000148120 -0.001118566 -0.000111139 15 7 -0.000000354 0.002394202 0.000023461 16 8 0.000526598 -0.001431521 -0.000034551 17 8 -0.000526249 -0.001389559 0.000013677 18 6 0.000005014 0.000234910 0.000002248 19 1 -0.000002335 -0.000018129 -0.000123473 20 1 0.000001287 -0.000029246 0.000123944 21 1 0.000002387 0.000197168 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974159 RMS 0.000776663 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 The nuclear repulsion energy is now 1097.7911838443 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) = -885.045447061 A.U. after 10 cycles Convg = 0.5731D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 54 with in-core refinement. Isotropic polarizability for W= 0.000000 115.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21711 -19.21711 -19.21622 -19.21622 -19.21356 Alpha occ. eigenvalues -- -19.21354 -14.60758 -14.60758 -14.60578 -10.30444 Alpha occ. eigenvalues -- -10.30443 -10.29952 -10.29480 -10.27334 -10.27333 Alpha occ. eigenvalues -- -10.22520 -1.26085 -1.26074 -1.25803 -1.08857 Alpha occ. eigenvalues -- -1.08845 -1.08627 -0.95681 -0.87610 -0.87123 Alpha occ. eigenvalues -- -0.79252 -0.75860 -0.74835 -0.70648 -0.62746 Alpha occ. eigenvalues -- -0.62337 -0.59524 -0.58460 -0.57154 -0.56491 Alpha occ. eigenvalues -- -0.56353 -0.55636 -0.55183 -0.54134 -0.53619 Alpha occ. eigenvalues -- -0.52461 -0.51413 -0.46805 -0.45970 -0.43975 Alpha occ. eigenvalues -- -0.42908 -0.42461 -0.34915 -0.34887 -0.34343 Alpha occ. eigenvalues -- -0.34039 -0.33891 -0.33727 -0.33361 -0.33196 Alpha occ. eigenvalues -- -0.32301 -0.31616 -0.31098 Alpha virt. eigenvalues -- -0.12829 -0.12425 -0.10740 -0.04332 -0.03343 Alpha virt. eigenvalues -- 0.04415 0.09010 0.09707 0.09806 0.11733 Alpha virt. eigenvalues -- 0.13809 0.15053 0.16141 0.17137 0.19156 Alpha virt. eigenvalues -- 0.23101 0.23355 0.24373 0.24615 0.25151 Alpha virt. eigenvalues -- 0.28825 0.30289 0.31954 0.39171 0.39566 Alpha virt. eigenvalues -- 0.42094 0.42832 0.44698 0.45651 0.47099 Alpha virt. eigenvalues -- 0.47299 0.49191 0.51445 0.51913 0.54475 Alpha virt. eigenvalues -- 0.57038 0.58091 0.58234 0.60317 0.60822 Alpha virt. eigenvalues -- 0.64643 0.65174 0.66868 0.66925 0.67702 Alpha virt. eigenvalues -- 0.69561 0.72842 0.73059 0.74030 0.74410 Alpha virt. eigenvalues -- 0.75646 0.76149 0.76523 0.78054 0.80311 Alpha virt. eigenvalues -- 0.80356 0.82870 0.84368 0.85934 0.86920 Alpha virt. eigenvalues -- 0.88982 0.90664 0.91363 0.92432 0.92476 Alpha virt. eigenvalues -- 0.93801 0.94013 0.95694 0.95820 0.97134 Alpha virt. eigenvalues -- 1.00618 1.02614 1.03831 1.04118 1.04901 Alpha virt. eigenvalues -- 1.07049 1.07590 1.08742 1.09363 1.11316 Alpha virt. eigenvalues -- 1.13594 1.14174 1.15157 1.21244 1.21488 Alpha virt. eigenvalues -- 1.23375 1.24196 1.26924 1.30451 1.33144 Alpha virt. eigenvalues -- 1.35365 1.35608 1.38567 1.39745 1.39848 Alpha virt. eigenvalues -- 1.40782 1.44305 1.45986 1.49356 1.51647 Alpha virt. eigenvalues -- 1.55760 1.56460 1.60617 1.63166 1.66837 Alpha virt. eigenvalues -- 1.66982 1.68473 1.68721 1.69628 1.72444 Alpha virt. eigenvalues -- 1.72803 1.73670 1.75561 1.77676 1.79544 Alpha virt. eigenvalues -- 1.79919 1.81148 1.84179 1.84627 1.87070 Alpha virt. eigenvalues -- 1.87779 1.88426 1.90813 1.91491 1.91927 Alpha virt. eigenvalues -- 1.92946 1.93270 1.97993 1.98302 2.01775 Alpha virt. eigenvalues -- 2.03758 2.04376 2.06498 2.07487 2.10453 Alpha virt. eigenvalues -- 2.11568 2.12607 2.14583 2.16506 2.18488 Alpha virt. eigenvalues -- 2.20904 2.22389 2.25486 2.31855 2.32086 Alpha virt. eigenvalues -- 2.36077 2.38317 2.42040 2.43010 2.46970 Alpha virt. eigenvalues -- 2.48782 2.49927 2.55222 2.58554 2.60360 Alpha virt. eigenvalues -- 2.61230 2.63381 2.64641 2.67749 2.68247 Alpha virt. eigenvalues -- 2.70542 2.77032 2.80271 2.82262 2.83927 Alpha virt. eigenvalues -- 2.85659 2.86400 2.87054 2.89312 2.97366 Alpha virt. eigenvalues -- 2.99619 3.00162 3.10538 3.11245 3.17642 Alpha virt. eigenvalues -- 3.38165 3.64302 3.68258 3.73238 3.81013 Alpha virt. eigenvalues -- 3.83311 3.85022 3.89451 3.94125 3.98722 Alpha virt. eigenvalues -- 4.04337 4.09199 4.09977 4.25886 4.33812 Alpha virt. eigenvalues -- 4.39043 4.69321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128724 0.453833 0.028240 -0.057818 -0.006139 0.378444 2 C 0.453833 4.810945 0.453797 -0.062483 -0.031673 -0.062468 3 C 0.028240 0.453797 5.128754 0.378445 -0.006139 -0.057816 4 C -0.057818 -0.062483 0.378445 5.261201 0.423235 -0.096731 5 C -0.006139 -0.031673 -0.006139 0.423235 5.024597 0.423257 6 C 0.378444 -0.062468 -0.057816 -0.096731 0.423257 5.261148 7 H -0.030258 0.004028 -0.000124 0.005536 -0.021152 0.336242 8 H -0.000124 0.004028 -0.030254 0.336239 -0.021154 0.005536 9 N 0.150740 -0.030876 0.004035 0.000364 0.003257 -0.045543 10 O -0.070356 -0.013311 -0.000123 -0.000004 -0.000032 0.004726 11 O -0.095860 0.002597 -0.000072 0.000002 0.001494 0.007024 12 N 0.004035 -0.030868 0.150742 -0.045547 0.003257 0.000364 13 O -0.000072 0.002597 -0.095874 0.007024 0.001494 0.000002 14 O -0.000122 -0.013320 -0.070355 0.004729 -0.000032 -0.000004 15 N 0.003277 0.000696 0.003277 -0.032136 0.146737 -0.032140 16 O 0.001712 0.000002 -0.000003 0.007729 -0.102419 0.003448 17 O -0.000003 0.000002 0.001712 0.003445 -0.102416 0.007729 18 C -0.064414 0.382635 -0.064417 0.007997 -0.000626 0.007997 19 H 0.004862 -0.022563 -0.009153 -0.000020 0.000024 -0.000091 20 H -0.009153 -0.022562 0.004863 -0.000091 0.000024 -0.000019 21 H -0.001494 -0.014460 -0.001497 -0.000262 0.000044 -0.000262 7 8 9 10 11 12 1 C -0.030258 -0.000124 0.150740 -0.070356 -0.095860 0.004035 2 C 0.004028 0.004028 -0.030876 -0.013311 0.002597 -0.030868 3 C -0.000124 -0.030254 0.004035 -0.000123 -0.000072 0.150742 4 C 0.005536 0.336239 0.000364 -0.000004 0.000002 -0.045547 5 C -0.021152 -0.021154 0.003257 -0.000032 0.001494 0.003257 6 C 0.336242 0.005536 -0.045543 0.004726 0.007024 0.000364 7 H 0.458670 -0.000092 -0.008678 0.000172 0.013532 0.000004 8 H -0.000092 0.458662 0.000004 0.000000 0.000000 -0.008679 9 N -0.008678 0.000004 6.009029 0.275049 0.291542 -0.000027 10 O 0.000172 0.000000 0.275049 8.246820 -0.088660 0.000001 11 O 0.013532 0.000000 0.291542 -0.088660 8.232465 0.000000 12 N 0.000004 -0.008679 -0.000027 0.000001 0.000000 6.008987 13 O 0.000000 0.013535 0.000000 0.000000 0.000000 0.291561 14 O 0.000000 0.000172 0.000001 0.000000 0.000000 0.275039 15 N -0.010177 -0.010178 -0.000049 0.000000 -0.000004 -0.000049 16 O 0.017171 0.000162 -0.000003 0.000000 0.000001 0.000000 17 O 0.000162 0.017174 0.000000 0.000000 0.000000 -0.000003 18 C -0.000069 -0.000069 -0.012921 0.001029 0.000402 -0.012922 19 H 0.000001 -0.000004 0.000006 0.000799 0.000003 0.002396 20 H -0.000004 0.000001 0.002396 0.002867 -0.000411 0.000006 21 H 0.000000 0.000000 0.000734 0.000591 0.000003 0.000735 13 14 15 16 17 18 1 C -0.000072 -0.000122 0.003277 0.001712 -0.000003 -0.064414 2 C 0.002597 -0.013320 0.000696 0.000002 0.000002 0.382635 3 C -0.095874 -0.070355 0.003277 -0.000003 0.001712 -0.064417 4 C 0.007024 0.004729 -0.032136 0.007729 0.003445 0.007997 5 C 0.001494 -0.000032 0.146737 -0.102419 -0.102416 -0.000626 6 C 0.000002 -0.000004 -0.032140 0.003448 0.007729 0.007997 7 H 0.000000 0.000000 -0.010177 0.017171 0.000162 -0.000069 8 H 0.013535 0.000172 -0.010178 0.000162 0.017174 -0.000069 9 N 0.000000 0.000001 -0.000049 -0.000003 0.000000 -0.012921 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.001029 11 O 0.000000 0.000000 -0.000004 0.000001 0.000000 0.000402 12 N 0.291561 0.275039 -0.000049 0.000000 -0.000003 -0.012922 13 O 8.232454 -0.088656 -0.000004 0.000000 0.000001 0.000402 14 O -0.088656 8.246845 0.000000 0.000000 0.000000 0.001030 15 N -0.000004 0.000000 5.950950 0.296390 0.296380 0.000002 16 O 0.000000 0.000000 0.296390 8.251780 -0.100702 0.000000 17 O 0.000001 0.000000 0.296380 -0.100702 8.251790 0.000000 18 C 0.000402 0.001030 0.000002 0.000000 0.000000 5.178611 19 H -0.000411 0.002862 0.000000 0.000000 0.000000 0.354723 20 H 0.000003 0.000799 0.000000 0.000000 0.000000 0.354718 21 H 0.000003 0.000593 0.000000 0.000000 0.000000 0.362106 19 20 21 1 C 0.004862 -0.009153 -0.001494 2 C -0.022563 -0.022562 -0.014460 3 C -0.009153 0.004863 -0.001497 4 C -0.000020 -0.000091 -0.000262 5 C 0.000024 0.000024 0.000044 6 C -0.000091 -0.000019 -0.000262 7 H 0.000001 -0.000004 0.000000 8 H -0.000004 0.000001 0.000000 9 N 0.000006 0.002396 0.000734 10 O 0.000799 0.002867 0.000591 11 O 0.000003 -0.000411 0.000003 12 N 0.002396 0.000006 0.000735 13 O -0.000411 0.000003 0.000003 14 O 0.002862 0.000799 0.000593 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.354723 0.354718 0.362106 19 H 0.541152 -0.028771 -0.024840 20 H -0.028771 0.541143 -0.024839 21 H -0.024840 -0.024839 0.481880 Mulliken atomic charges: 1 1 C 0.181947 2 C 0.189422 3 C 0.181961 4 C -0.140856 5 C 0.264363 6 C -0.140845 7 H 0.235035 8 H 0.235042 9 N 0.360940 10 O -0.359570 11 O -0.364058 12 N 0.360969 13 O -0.364060 14 O -0.359582 15 N 0.387027 16 O -0.375267 17 O -0.375272 18 C -0.496214 19 H 0.179025 20 H 0.179030 21 H 0.220964 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.181947 2 C 0.189422 3 C 0.181961 4 C 0.094185 5 C 0.264363 6 C 0.094190 7 H 0.000000 8 H 0.000000 9 N 0.360940 10 O -0.359570 11 O -0.364058 12 N 0.360969 13 O -0.364060 14 O -0.359582 15 N 0.387027 16 O -0.375267 17 O -0.375272 18 C 0.082805 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.132038 2 C 0.209825 3 C -0.132042 4 C 0.040239 5 C -0.152348 6 C 0.040266 7 H 0.150475 8 H 0.150489 9 N 1.075019 10 O -0.583331 11 O -0.597397 12 N 1.075052 13 O -0.597406 14 O -0.583330 15 N 1.152601 16 O -0.608193 17 O -0.608194 18 C 0.008436 19 H 0.021441 20 H 0.021456 21 H 0.048979 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.132038 2 C 0.209825 3 C -0.132042 4 C 0.190728 5 C -0.152348 6 C 0.190741 7 H 0.000000 8 H 0.000000 9 N 1.075019 10 O -0.583331 11 O -0.597397 12 N 1.075052 13 O -0.597406 14 O -0.583330 15 N 1.152601 16 O -0.608193 17 O -0.608194 18 C 0.100312 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.1291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4960 Y= 0.0003 Z= -0.0506 Tot= 1.4968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.6819 YY= -108.6049 ZZ= -86.5382 XY= -0.0011 XZ= -2.8368 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7403 YY= -9.6632 ZZ= 12.4035 XY= -0.0011 XZ= -2.8368 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.4359 YYY= -0.0043 ZZZ= -2.1313 XYY= 28.8276 XXY= 0.0064 XXZ= 9.9272 XZZ= 3.6074 YZZ= 0.0026 YYZ= -9.4010 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2431.5253 YYYY= -2259.5434 ZZZZ= -122.5786 XXXY= 0.0054 XXXZ= -3.6898 YYYX= -0.0085 YYYZ= 0.0092 ZZZX= 3.7619 ZZZY= 0.0009 XXYY= -773.9947 XXZZ= -367.7725 YYZZ= -349.6400 XXYZ= -0.0091 YYXZ= -16.1999 ZZXY= -0.0043 N-N= 1.097791183844D+03 E-N=-4.263867393606D+03 KE= 8.773632451284D+02 Exact polarizability: 152.440 -0.001 142.187 6.728 0.000 53.250 Approx polarizability: 268.016 0.001 260.931 33.444 -0.001 98.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031044 -0.000031613 -0.000015741 2 6 0.000061140 0.000009371 -0.000110473 3 6 -0.000002707 0.000022580 -0.000005747 4 6 0.000052861 -0.000035980 0.000009521 5 6 -0.000039004 0.000011532 -0.000125008 6 6 0.000016092 0.000024645 0.000015026 7 1 -0.000009964 0.000001222 -0.000252112 8 1 -0.000014908 -0.000002257 -0.000252555 9 7 -0.000922465 0.000446486 -0.001110764 10 8 0.000521705 0.000056749 0.000714188 11 8 0.000321971 -0.000447005 0.000721858 12 7 -0.000926608 -0.000470883 -0.001119314 13 8 0.000320838 0.000465844 0.000725903 14 8 0.000528680 -0.000046869 0.000717505 15 7 0.000119862 0.000005419 -0.000501822 16 8 -0.000042745 0.000001067 0.000435556 17 8 -0.000045995 -0.000008211 0.000435167 18 6 0.000039830 -0.000001264 -0.000108597 19 1 -0.000011090 0.000119316 -0.000083861 20 1 -0.000007745 -0.000121144 -0.000081637 21 1 0.000009208 0.000000993 -0.000007093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119314 RMS 0.000372579 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. 250 basis functions, 468 primitive gaussians, 250 cartesian basis functions 58 alpha electrons 58 beta electrons nuclear repulsion energy 1097.7911838443 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 250 RedAO= T NBF= 250 NBsUse= 250 1.00D-06 NBFU= 250 The nuclear repulsion energy is now 1097.7911838443 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) = -885.045752171 A.U. after 10 cycles Convg = 0.5603D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 58 NBE= 58 NFC= 0 NFV= 0 NROrb= 250 NOA= 58 NOB= 58 NVA= 192 NVB= 192 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 2 vectors were produced by pass 16. 2 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. Inv2: IOpt= 1 Iter= 1 AM= 9.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 54 with in-core refinement. Isotropic polarizability for W= 0.000000 115.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21706 -19.21706 -19.21608 -19.21608 -19.21404 Alpha occ. eigenvalues -- -19.21403 -14.60749 -14.60748 -14.60625 -10.30432 Alpha occ. eigenvalues -- -10.30431 -10.29965 -10.29442 -10.27342 -10.27342 Alpha occ. eigenvalues -- -10.22372 -1.26077 -1.26066 -1.25852 -1.08848 Alpha occ. eigenvalues -- -1.08836 -1.08676 -0.95674 -0.87605 -0.87117 Alpha occ. eigenvalues -- -0.79192 -0.75867 -0.74839 -0.70584 -0.62722 Alpha occ. eigenvalues -- -0.62361 -0.59540 -0.58466 -0.57146 -0.56525 Alpha occ. eigenvalues -- -0.56345 -0.55626 -0.55183 -0.54151 -0.53652 Alpha occ. eigenvalues -- -0.52433 -0.51399 -0.46762 -0.45945 -0.43893 Alpha occ. eigenvalues -- -0.42749 -0.42448 -0.34925 -0.34876 -0.34340 Alpha occ. eigenvalues -- -0.34040 -0.33927 -0.33717 -0.33367 -0.33216 Alpha occ. eigenvalues -- -0.32350 -0.31617 -0.31076 Alpha virt. eigenvalues -- -0.12842 -0.12423 -0.10747 -0.04322 -0.03353 Alpha virt. eigenvalues -- 0.04420 0.08967 0.09801 0.09896 0.11724 Alpha virt. eigenvalues -- 0.14097 0.15041 0.16147 0.17123 0.19227 Alpha virt. eigenvalues -- 0.23128 0.23349 0.24401 0.24641 0.25168 Alpha virt. eigenvalues -- 0.28839 0.30293 0.31947 0.39197 0.39624 Alpha virt. eigenvalues -- 0.42099 0.42819 0.44616 0.45755 0.47082 Alpha virt. eigenvalues -- 0.47269 0.49321 0.51429 0.51880 0.54494 Alpha virt. eigenvalues -- 0.57067 0.58230 0.58280 0.60245 0.60856 Alpha virt. eigenvalues -- 0.64551 0.65182 0.66918 0.66944 0.67702 Alpha virt. eigenvalues -- 0.69615 0.72796 0.73130 0.74031 0.74383 Alpha virt. eigenvalues -- 0.75607 0.76201 0.76507 0.78067 0.80220 Alpha virt. eigenvalues -- 0.80350 0.82928 0.84369 0.85904 0.86951 Alpha virt. eigenvalues -- 0.89101 0.90675 0.91338 0.92378 0.92520 Alpha virt. eigenvalues -- 0.93805 0.94072 0.95730 0.95860 0.97059 Alpha virt. eigenvalues -- 1.00730 1.02675 1.03919 1.04064 1.05000 Alpha virt. eigenvalues -- 1.07043 1.07513 1.08786 1.09399 1.11264 Alpha virt. eigenvalues -- 1.13590 1.14151 1.15190 1.21264 1.21453 Alpha virt. eigenvalues -- 1.23350 1.24163 1.26952 1.30440 1.33149 Alpha virt. eigenvalues -- 1.35325 1.35625 1.38600 1.39751 1.39883 Alpha virt. eigenvalues -- 1.40771 1.44326 1.45975 1.49337 1.51616 Alpha virt. eigenvalues -- 1.55775 1.56503 1.60604 1.63144 1.66811 Alpha virt. eigenvalues -- 1.66950 1.68493 1.68723 1.69656 1.72420 Alpha virt. eigenvalues -- 1.72825 1.73691 1.75612 1.77623 1.79542 Alpha virt. eigenvalues -- 1.79909 1.81180 1.84157 1.84629 1.87077 Alpha virt. eigenvalues -- 1.87799 1.88392 1.90810 1.91455 1.91953 Alpha virt. eigenvalues -- 1.92968 1.93291 1.97999 1.98330 2.01817 Alpha virt. eigenvalues -- 2.03737 2.04355 2.06507 2.07479 2.10471 Alpha virt. eigenvalues -- 2.11546 2.12624 2.14571 2.16531 2.18505 Alpha virt. eigenvalues -- 2.20934 2.22430 2.25524 2.31907 2.32111 Alpha virt. eigenvalues -- 2.36159 2.38304 2.42044 2.43029 2.46938 Alpha virt. eigenvalues -- 2.48820 2.49930 2.55227 2.58561 2.60365 Alpha virt. eigenvalues -- 2.61237 2.63388 2.64650 2.67713 2.68236 Alpha virt. eigenvalues -- 2.70532 2.77066 2.80286 2.82217 2.83968 Alpha virt. eigenvalues -- 2.85613 2.86350 2.87081 2.89294 2.97385 Alpha virt. eigenvalues -- 2.99593 3.00155 3.10547 3.11230 3.17638 Alpha virt. eigenvalues -- 3.38168 3.64306 3.68256 3.73221 3.80994 Alpha virt. eigenvalues -- 3.83319 3.85019 3.89453 3.94098 3.98679 Alpha virt. eigenvalues -- 4.04347 4.09195 4.10000 4.25979 4.33819 Alpha virt. eigenvalues -- 4.39066 4.69333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127415 0.454829 0.028671 -0.057551 -0.006844 0.378606 2 C 0.454829 4.811298 0.454793 -0.063002 -0.031637 -0.062988 3 C 0.028671 0.454793 5.127450 0.378607 -0.006844 -0.057549 4 C -0.057551 -0.063002 0.378607 5.261710 0.423634 -0.097035 5 C -0.006844 -0.031637 -0.006844 0.423634 5.024577 0.423657 6 C 0.378606 -0.062988 -0.057549 -0.097035 0.423657 5.261659 7 H -0.030495 0.004035 -0.000129 0.005550 -0.020942 0.336124 8 H -0.000129 0.004035 -0.030491 0.336121 -0.020944 0.005550 9 N 0.149932 -0.030970 0.004014 0.000371 0.003321 -0.044952 10 O -0.071209 -0.013186 -0.000119 -0.000004 -0.000029 0.004769 11 O -0.095242 0.002583 -0.000071 0.000002 0.001507 0.007042 12 N 0.004014 -0.030962 0.149933 -0.044955 0.003322 0.000371 13 O -0.000071 0.002584 -0.095256 0.007042 0.001507 0.000002 14 O -0.000119 -0.013194 -0.071208 0.004772 -0.000029 -0.000004 15 N 0.003291 0.000694 0.003292 -0.032057 0.146741 -0.032062 16 O 0.001708 0.000002 -0.000003 0.007728 -0.102394 0.003396 17 O -0.000003 0.000002 0.001708 0.003393 -0.102390 0.007728 18 C -0.063710 0.381139 -0.063714 0.007919 -0.000608 0.007919 19 H 0.004642 -0.022774 -0.008503 -0.000003 0.000023 -0.000088 20 H -0.008504 -0.022774 0.004644 -0.000088 0.000023 -0.000003 21 H -0.001578 -0.014965 -0.001582 -0.000272 0.000046 -0.000272 7 8 9 10 11 12 1 C -0.030495 -0.000129 0.149932 -0.071209 -0.095242 0.004014 2 C 0.004035 0.004035 -0.030970 -0.013186 0.002583 -0.030962 3 C -0.000129 -0.030491 0.004014 -0.000119 -0.000071 0.149933 4 C 0.005550 0.336121 0.000371 -0.000004 0.000002 -0.044955 5 C -0.020942 -0.020944 0.003321 -0.000029 0.001507 0.003322 6 C 0.336124 0.005550 -0.044952 0.004769 0.007042 0.000371 7 H 0.459230 -0.000092 -0.008603 0.000175 0.013558 0.000004 8 H -0.000092 0.459221 0.000004 0.000000 0.000000 -0.008605 9 N -0.008603 0.000004 6.009450 0.274197 0.292548 -0.000027 10 O 0.000175 0.000000 0.274197 8.257657 -0.088699 0.000001 11 O 0.013558 0.000000 0.292548 -0.088699 8.222109 0.000000 12 N 0.000004 -0.008605 -0.000027 0.000001 0.000000 6.009408 13 O 0.000000 0.013561 0.000000 0.000000 0.000000 0.292566 14 O 0.000000 0.000175 0.000001 0.000000 0.000000 0.274187 15 N -0.010220 -0.010221 -0.000050 0.000000 -0.000004 -0.000050 16 O 0.017156 0.000161 -0.000003 0.000000 0.000001 0.000000 17 O 0.000161 0.017159 0.000000 0.000000 0.000000 -0.000003 18 C -0.000070 -0.000070 -0.012854 0.000820 0.000388 -0.012855 19 H 0.000001 -0.000004 -0.000003 0.000787 0.000003 0.002163 20 H -0.000004 0.000001 0.002163 0.002810 -0.000402 -0.000003 21 H 0.000000 0.000000 0.000786 0.000626 0.000003 0.000786 13 14 15 16 17 18 1 C -0.000071 -0.000119 0.003291 0.001708 -0.000003 -0.063710 2 C 0.002584 -0.013194 0.000694 0.000002 0.000002 0.381139 3 C -0.095256 -0.071208 0.003292 -0.000003 0.001708 -0.063714 4 C 0.007042 0.004772 -0.032057 0.007728 0.003393 0.007919 5 C 0.001507 -0.000029 0.146741 -0.102394 -0.102390 -0.000608 6 C 0.000002 -0.000004 -0.032062 0.003396 0.007728 0.007919 7 H 0.000000 0.000000 -0.010220 0.017156 0.000161 -0.000070 8 H 0.013561 0.000175 -0.010221 0.000161 0.017159 -0.000070 9 N 0.000000 0.000001 -0.000050 -0.000003 0.000000 -0.012854 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000820 11 O 0.000000 0.000000 -0.000004 0.000001 0.000000 0.000388 12 N 0.292566 0.274187 -0.000050 0.000000 -0.000003 -0.012855 13 O 8.222103 -0.088695 -0.000004 0.000000 0.000001 0.000388 14 O -0.088695 8.257678 0.000000 0.000000 0.000000 0.000820 15 N -0.000004 0.000000 5.950576 0.296527 0.296518 0.000002 16 O 0.000000 0.000000 0.296527 8.252247 -0.100684 0.000000 17 O 0.000001 0.000000 0.296518 -0.100684 8.252253 0.000000 18 C 0.000388 0.000820 0.000002 0.000000 0.000000 5.176625 19 H -0.000402 0.002805 0.000000 0.000000 0.000000 0.357087 20 H 0.000003 0.000788 0.000000 0.000000 0.000000 0.357081 21 H 0.000004 0.000628 0.000000 0.000000 0.000000 0.359896 19 20 21 1 C 0.004642 -0.008504 -0.001578 2 C -0.022774 -0.022774 -0.014965 3 C -0.008503 0.004644 -0.001582 4 C -0.000003 -0.000088 -0.000272 5 C 0.000023 0.000023 0.000046 6 C -0.000088 -0.000003 -0.000272 7 H 0.000001 -0.000004 0.000000 8 H -0.000004 0.000001 0.000000 9 N -0.000003 0.002163 0.000786 10 O 0.000787 0.002810 0.000626 11 O 0.000003 -0.000402 0.000003 12 N 0.002163 -0.000003 0.000786 13 O -0.000402 0.000003 0.000004 14 O 0.002805 0.000788 0.000628 15 N 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 18 C 0.357087 0.357081 0.359896 19 H 0.528636 -0.027068 -0.025445 20 H -0.027068 0.528635 -0.025445 21 H -0.025445 -0.025445 0.500565 Mulliken atomic charges: 1 1 C 0.182344 2 C 0.190457 3 C 0.182355 4 C -0.141880 5 C 0.264303 6 C -0.141870 7 H 0.234562 8 H 0.234568 9 N 0.360675 10 O -0.368595 11 O -0.355327 12 N 0.360704 13 O -0.355332 14 O -0.368604 15 N 0.387027 16 O -0.375842 17 O -0.375843 18 C -0.496205 19 H 0.188143 20 H 0.188142 21 H 0.206220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.182344 2 C 0.190457 3 C 0.182355 4 C 0.092688 5 C 0.264303 6 C 0.092692 7 H 0.000000 8 H 0.000000 9 N 0.360675 10 O -0.368595 11 O -0.355327 12 N 0.360704 13 O -0.355332 14 O -0.368604 15 N 0.387027 16 O -0.375842 17 O -0.375843 18 C 0.086300 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.132027 2 C 0.210526 3 C -0.132032 4 C 0.040590 5 C -0.154249 6 C 0.040617 7 H 0.150010 8 H 0.150023 9 N 1.074552 10 O -0.593806 11 O -0.586485 12 N 1.074585 13 O -0.586499 14 O -0.593801 15 N 1.154558 16 O -0.609333 17 O -0.609329 18 C 0.008900 19 H 0.027569 20 H 0.027579 21 H 0.038052 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.132027 2 C 0.210526 3 C -0.132032 4 C 0.190614 5 C -0.154249 6 C 0.190627 7 H 0.000000 8 H 0.000000 9 N 1.074552 10 O -0.593806 11 O -0.586485 12 N 1.074585 13 O -0.586499 14 O -0.593801 15 N 1.154558 16 O -0.609333 17 O -0.609329 18 C 0.102100 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3632.1206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4310 Y= 0.0003 Z= 0.4611 Tot= 1.5035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.0158 YY= -108.2678 ZZ= -86.5300 XY= -0.0011 XZ= -3.1578 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0779 YY= -9.3299 ZZ= 12.4078 XY= -0.0011 XZ= -3.1578 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.9549 YYY= -0.0046 ZZZ= -1.3779 XYY= 29.3435 XXY= 0.0067 XXZ= 12.4111 XZZ= 3.6478 YZZ= 0.0026 YYZ= -7.1821 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2434.4889 YYYY= -2252.2802 ZZZZ= -122.5457 XXXY= 0.0059 XXXZ= -5.5090 YYYX= -0.0076 YYYZ= 0.0087 ZZZX= 2.9807 ZZZY= 0.0008 XXYY= -776.0278 XXZZ= -368.2874 YYZZ= -349.1289 XXYZ= -0.0093 YYXZ= -18.3265 ZZXY= -0.0043 N-N= 1.097791183844D+03 E-N=-4.263876095477D+03 KE= 8.773641499096D+02 Exact polarizability: 152.506 -0.001 142.146 6.795 0.000 53.282 Approx polarizability: 267.956 0.001 261.019 33.406 -0.001 98.230 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005273 0.000027583 0.000007216 2 6 -0.000078625 0.000009389 0.000107443 3 6 -0.000028460 -0.000036621 0.000017263 4 6 -0.000012475 0.000032037 -0.000020322 5 6 0.000038586 0.000011516 0.000113171 6 6 -0.000049348 -0.000043366 -0.000014785 7 1 0.000017592 -0.000000130 0.000250985 8 1 0.000012624 -0.000000926 0.000250553 9 7 0.000933837 -0.000447496 0.001129132 10 8 -0.000542970 -0.000063432 -0.000738955 11 8 -0.000312934 0.000447545 -0.000709577 12 7 0.000929468 0.000422705 0.001119767 13 8 -0.000314098 -0.000428377 -0.000705156 14 8 -0.000535726 0.000073367 -0.000735218 15 7 -0.000120478 0.000006049 0.000552400 16 8 0.000041672 -0.000026547 -0.000457181 17 8 0.000038183 0.000018831 -0.000457577 18 6 -0.000031142 -0.000001317 0.000129133 19 1 0.000006501 -0.000121405 0.000085518 20 1 0.000009919 0.000119494 0.000087901 21 1 -0.000007399 0.000001099 -0.000011711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129132 RMS 0.000375329 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.2166627526D-03 Isotropic polarizability= 115.98 Bohr**3. 1 2 3 1 0.152501D+03 2 -0.893850D-03 0.142183D+03 3 0.676101D+01 0.119931D-03 0.532660D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.2208160961D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.0689817940D-02 Max difference in off-diagonal hyperpolarizabilities= 4.6187511573D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.546429D+03 K= 2 block: 1 2 1 -0.558229D-01 2 -0.213513D+03 0.536057D-01 K= 3 block: 1 2 3 1 -0.175777D+02 2 0.391932D-02 0.108229D+02 3 -0.177896D+02 0.117368D-01 -0.865475D+01 Full mass-weighted force constant matrix: Low frequencies --- -2.7605 -0.0013 -0.0011 -0.0004 4.6552 8.5113 Low frequencies --- 51.0164 53.5259 57.6366 Diagonal vibrational polarizability: 16.8303329 17.9268778 33.6397843 Diagonal vibrational hyperpolarizability: -77.7751590 0.0011019 -118.6136245 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 -- 51.0133 53.5058 57.6351 Red. masses -- 13.5040 12.7500 10.6287 Frc consts -- 0.0207 0.0215 0.0208 IR Inten -- 0.0566 0.1137 0.5419 Raman Activ -- 1.4394 0.1874 2.3629 Depolar (P) -- 0.7500 0.7500 0.7436 Depolar (U) -- 0.8571 0.8571 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 3 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 4 6 0.00 -0.01 -0.04 0.00 0.01 0.00 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 -0.01 0.04 0.00 0.01 0.00 0.01 0.00 0.01 7 1 0.01 0.00 0.08 -0.01 0.01 0.01 0.01 0.00 0.04 8 1 -0.01 0.00 -0.08 0.01 0.01 -0.01 0.01 0.00 0.04 9 7 0.00 0.01 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.09 10 8 0.13 -0.01 -0.31 -0.17 0.06 0.31 0.14 -0.08 -0.16 11 8 -0.13 0.03 0.10 0.17 -0.09 -0.32 -0.15 0.12 0.42 12 7 0.00 0.01 0.07 0.00 -0.01 0.01 0.00 -0.01 0.09 13 8 0.13 0.03 -0.10 -0.17 -0.09 0.33 -0.15 -0.12 0.42 14 8 -0.13 -0.01 0.31 0.18 0.06 -0.31 0.14 0.08 -0.16 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 16 8 0.02 0.00 0.52 0.01 0.00 0.35 0.00 0.00 -0.13 17 8 -0.02 0.00 -0.52 -0.01 0.00 -0.35 0.00 0.00 -0.13 18 6 0.00 -0.04 0.00 0.00 0.06 0.00 -0.01 0.00 -0.26 19 1 0.00 -0.15 0.19 0.00 0.19 -0.22 -0.09 0.00 -0.31 20 1 0.00 -0.15 -0.19 0.00 0.19 0.22 -0.09 0.00 -0.31 21 1 0.00 0.18 0.00 0.00 -0.20 0.00 0.12 0.00 -0.33 4 5 6 A A A Frequencies -- 95.7935 121.9080 150.9356 Red. masses -- 7.5736 6.2758 9.2236 Frc consts -- 0.0409 0.0550 0.1238 IR Inten -- 5.4909 4.9334 2.6742 Raman Activ -- 1.0783 0.7965 0.4400 Depolar (P) -- 0.6954 0.6551 0.7500 Depolar (U) -- 0.8203 0.7916 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.12 -0.02 0.00 0.16 0.00 0.10 -0.01 2 6 -0.04 0.00 -0.19 -0.03 0.00 0.06 0.00 0.09 0.00 3 6 -0.03 0.00 -0.12 -0.02 0.00 0.16 0.00 0.10 0.01 4 6 -0.03 0.00 -0.09 -0.02 0.00 0.25 0.02 0.12 0.02 5 6 -0.03 0.00 -0.08 -0.02 0.00 0.24 0.00 0.09 0.00 6 6 -0.03 0.00 -0.09 -0.02 0.00 0.25 -0.02 0.12 -0.02 7 1 -0.03 0.01 -0.03 -0.02 0.00 0.23 -0.01 0.13 -0.04 8 1 -0.03 -0.01 -0.03 -0.02 0.00 0.23 0.01 0.13 0.04 9 7 0.03 -0.04 0.06 0.02 -0.03 0.01 0.12 0.05 -0.01 10 8 -0.07 -0.16 0.26 0.03 -0.01 -0.01 0.14 -0.08 -0.01 11 8 0.17 0.03 0.03 0.07 -0.08 -0.12 0.24 0.12 -0.02 12 7 0.03 0.04 0.06 0.02 0.03 0.01 -0.12 0.05 0.01 13 8 0.17 -0.03 0.03 0.07 0.08 -0.12 -0.24 0.12 0.02 14 8 -0.07 0.16 0.26 0.03 0.01 -0.01 -0.14 -0.08 0.01 15 7 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.00 -0.16 0.00 16 8 -0.02 0.00 0.07 -0.04 0.00 -0.18 -0.23 -0.28 0.02 17 8 -0.02 0.00 0.07 -0.04 0.00 -0.18 0.23 -0.28 -0.02 18 6 -0.06 0.00 -0.34 -0.06 0.00 -0.26 0.00 0.06 0.00 19 1 -0.12 0.00 -0.39 -0.18 0.00 -0.34 0.02 -0.11 0.30 20 1 -0.12 0.00 -0.39 -0.18 0.00 -0.34 -0.02 -0.11 -0.30 21 1 0.06 0.00 -0.40 0.16 0.00 -0.37 0.00 0.43 0.00 7 8 9 A A A Frequencies -- 181.8612 188.8946 195.8413 Red. masses -- 1.2427 5.1908 10.4455 Frc consts -- 0.0242 0.1091 0.2360 IR Inten -- 0.4030 0.1863 5.0594 Raman Activ -- 1.4432 2.3765 0.6852 Depolar (P) -- 0.7500 0.7500 0.6885 Depolar (U) -- 0.8571 0.8571 0.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 -0.01 -0.20 0.09 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 -0.12 3 6 0.01 -0.01 -0.02 0.02 -0.01 0.20 0.09 -0.01 -0.04 4 6 0.00 -0.01 -0.04 0.02 -0.01 0.30 0.10 0.01 0.04 5 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.12 0.00 0.04 6 6 0.00 -0.01 0.04 -0.02 -0.01 -0.30 0.10 -0.01 0.04 7 1 -0.01 -0.01 0.06 -0.02 -0.02 -0.50 0.09 -0.02 0.07 8 1 0.01 -0.01 -0.06 0.02 -0.02 0.50 0.09 0.02 0.07 9 7 -0.01 -0.02 0.01 -0.03 -0.01 -0.04 -0.09 0.11 0.02 10 8 -0.01 -0.01 0.01 -0.08 -0.11 0.06 -0.19 0.30 0.17 11 8 0.00 -0.03 -0.02 0.00 0.09 0.09 -0.22 0.01 -0.01 12 7 0.01 -0.02 -0.01 0.03 -0.01 0.04 -0.09 -0.11 0.02 13 8 0.00 -0.03 0.02 0.00 0.09 -0.09 -0.22 -0.01 -0.01 14 8 0.01 -0.01 -0.01 0.08 -0.11 -0.06 -0.19 -0.30 0.17 15 7 0.00 0.01 0.00 0.00 0.01 0.00 0.15 0.00 0.00 16 8 0.03 0.03 -0.01 0.04 0.03 0.04 0.15 0.00 -0.03 17 8 -0.03 0.03 0.01 -0.04 0.03 -0.04 0.15 0.00 -0.03 18 6 0.00 0.09 0.00 0.00 0.02 0.00 0.08 0.00 -0.25 19 1 0.13 -0.13 0.46 0.03 -0.08 0.19 0.03 -0.01 -0.29 20 1 -0.13 -0.12 -0.46 -0.03 -0.08 -0.19 0.03 0.00 -0.29 21 1 0.00 0.70 0.00 0.00 0.25 0.00 0.18 0.00 -0.30 10 11 12 A A A Frequencies -- 295.8611 324.4972 327.7472 Red. masses -- 5.4919 14.0958 5.9489 Frc consts -- 0.2832 0.8745 0.3765 IR Inten -- 2.2071 0.2464 0.0319 Raman Activ -- 1.2705 5.5474 0.2394 Depolar (P) -- 0.7487 0.1299 0.7500 Depolar (U) -- 0.8563 0.2299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.20 -0.02 0.13 0.00 -0.11 0.06 0.02 2 6 0.00 0.00 -0.26 -0.12 0.00 -0.02 0.00 0.12 0.00 3 6 0.00 0.00 -0.20 -0.02 -0.13 0.00 0.11 0.06 -0.02 4 6 0.01 0.00 0.15 -0.05 -0.05 0.01 0.10 -0.07 -0.10 5 6 0.02 0.00 0.30 -0.05 0.00 0.01 0.00 -0.15 0.00 6 6 0.01 0.00 0.15 -0.05 0.05 0.01 -0.10 -0.07 0.10 7 1 0.01 0.00 0.24 -0.11 0.02 0.00 -0.19 -0.13 0.18 8 1 0.01 0.00 0.24 -0.11 -0.02 0.00 0.19 -0.13 -0.18 9 7 -0.02 0.01 -0.08 0.11 0.29 0.00 -0.05 0.02 -0.02 10 8 -0.06 -0.08 0.02 0.11 0.32 0.01 -0.01 -0.17 -0.07 11 8 0.02 0.10 0.03 0.21 0.35 -0.01 0.11 0.13 -0.03 12 7 -0.02 -0.01 -0.08 0.11 -0.29 0.00 0.05 0.02 0.02 13 8 0.02 -0.10 0.03 0.21 -0.35 -0.01 -0.11 0.13 0.03 14 8 -0.06 0.08 0.02 0.11 -0.32 0.01 0.01 -0.17 0.07 15 7 0.02 0.00 0.09 -0.14 0.00 0.01 0.00 -0.09 0.00 16 8 0.02 0.00 -0.09 -0.18 -0.02 0.01 0.19 0.01 -0.01 17 8 0.02 0.00 -0.09 -0.18 0.02 0.01 -0.19 0.01 0.01 18 6 0.04 0.00 0.15 -0.14 0.00 -0.02 0.00 0.18 0.00 19 1 0.23 0.00 0.29 -0.13 0.00 -0.02 -0.04 0.34 -0.31 20 1 0.23 0.00 0.29 -0.13 0.00 -0.02 0.04 0.34 0.31 21 1 -0.34 0.00 0.34 -0.13 0.00 -0.02 0.00 -0.19 0.00 13 14 15 A A A Frequencies -- 353.5211 367.8827 386.7117 Red. masses -- 8.8509 9.0102 3.2947 Frc consts -- 0.6517 0.7185 0.2903 IR Inten -- 2.7889 1.3982 1.2229 Raman Activ -- 3.1676 5.2885 0.4036 Depolar (P) -- 0.3863 0.7500 0.7500 Depolar (U) -- 0.5573 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.06 0.08 0.00 0.03 0.00 0.03 -0.06 2 6 -0.26 0.00 0.11 0.00 -0.04 0.00 0.00 0.00 0.00 3 6 -0.14 -0.08 0.06 -0.08 0.00 -0.03 0.00 0.03 0.06 4 6 -0.09 -0.07 0.00 -0.05 -0.19 0.10 -0.01 0.00 -0.12 5 6 0.09 0.00 -0.02 0.00 -0.21 0.00 0.00 0.00 0.00 6 6 -0.09 0.07 0.00 0.05 -0.19 -0.10 0.01 0.00 0.12 7 1 -0.20 0.00 -0.05 -0.03 -0.23 -0.20 0.00 0.00 0.26 8 1 -0.20 0.00 -0.05 0.03 -0.23 0.20 0.00 0.00 -0.26 9 7 -0.06 0.05 -0.01 0.12 0.12 0.05 -0.05 0.05 -0.05 10 8 -0.03 -0.07 -0.04 0.12 0.27 0.03 -0.09 -0.03 0.03 11 8 0.04 0.11 -0.02 0.10 0.08 0.01 0.00 0.11 -0.02 12 7 -0.06 -0.05 -0.01 -0.12 0.12 -0.05 0.05 0.05 0.05 13 8 0.04 -0.11 -0.02 -0.10 0.08 -0.01 0.00 0.11 0.02 14 8 -0.03 0.07 -0.04 -0.12 0.27 -0.03 0.09 -0.03 -0.03 15 7 0.27 0.00 -0.02 0.00 -0.17 0.00 0.00 0.00 0.00 16 8 0.32 0.03 0.00 0.23 -0.06 0.00 0.00 0.00 -0.01 17 8 0.32 -0.03 0.00 -0.23 -0.06 0.00 0.00 0.00 0.01 18 6 -0.32 0.00 0.03 0.00 -0.14 0.00 0.00 -0.29 0.00 19 1 -0.35 0.01 0.00 0.01 -0.25 0.20 -0.14 -0.50 0.27 20 1 -0.35 -0.01 0.00 -0.01 -0.25 -0.20 0.14 -0.50 -0.27 21 1 -0.24 0.00 -0.01 0.00 0.09 0.00 0.00 -0.07 0.00 16 17 18 A A A Frequencies -- 468.8970 479.1043 537.4968 Red. masses -- 6.1493 4.6802 5.1435 Frc consts -- 0.7966 0.6330 0.8755 IR Inten -- 1.8411 0.0599 1.1136 Raman Activ -- 2.3790 0.2188 0.2943 Depolar (P) -- 0.2093 0.7500 0.6699 Depolar (U) -- 0.3462 0.8571 0.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.08 0.09 0.24 0.00 0.00 -0.10 2 6 0.17 0.00 0.33 0.00 0.12 0.00 -0.06 0.00 0.15 3 6 0.04 0.01 0.05 0.08 0.09 -0.24 0.00 0.00 -0.10 4 6 0.04 0.03 -0.05 0.10 0.07 0.13 0.00 -0.02 -0.20 5 6 0.00 0.00 0.11 0.00 0.03 0.00 0.03 0.00 0.35 6 6 0.04 -0.03 -0.05 -0.10 0.07 -0.13 0.00 0.02 -0.20 7 1 0.08 -0.01 -0.28 -0.14 0.05 -0.36 -0.02 0.01 -0.50 8 1 0.07 0.01 -0.28 0.14 0.05 0.36 -0.02 -0.01 -0.50 9 7 -0.11 0.06 -0.08 -0.08 0.01 0.12 0.08 -0.04 -0.03 10 8 -0.13 -0.13 -0.03 0.01 -0.05 -0.03 0.04 0.06 0.04 11 8 0.02 0.20 -0.03 -0.02 -0.05 -0.06 -0.02 -0.08 0.04 12 7 -0.11 -0.06 -0.08 0.08 0.01 -0.12 0.08 0.04 -0.03 13 8 0.02 -0.20 -0.03 0.02 -0.05 0.06 -0.02 0.08 0.04 14 8 -0.13 0.13 -0.03 -0.01 -0.05 0.03 0.04 -0.06 0.04 15 7 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.19 16 8 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.02 -0.01 -0.07 17 8 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.01 -0.07 18 6 0.21 0.00 -0.04 0.00 -0.17 0.00 -0.13 0.00 0.00 19 1 0.01 0.00 -0.17 -0.21 -0.34 0.16 -0.23 0.01 -0.08 20 1 0.01 0.00 -0.17 0.21 -0.34 -0.16 -0.23 -0.01 -0.08 21 1 0.57 0.00 -0.22 0.00 -0.12 0.00 0.09 0.00 -0.11 19 20 21 A A A Frequencies -- 547.4417 656.6697 665.8489 Red. masses -- 8.7623 6.7372 4.6457 Frc consts -- 1.5472 1.7117 1.2135 IR Inten -- 2.1336 8.6291 0.0455 Raman Activ -- 1.1926 1.9948 0.0237 Depolar (P) -- 0.7500 0.2303 0.7499 Depolar (U) -- 0.8571 0.3744 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.14 0.10 0.03 -0.12 -0.09 0.12 -0.19 2 6 0.00 0.03 0.00 -0.06 0.00 0.24 0.00 0.21 0.00 3 6 0.00 0.05 0.14 0.10 -0.04 -0.12 0.09 0.12 0.19 4 6 0.03 0.31 -0.03 0.14 -0.03 0.14 0.14 -0.07 -0.01 5 6 0.00 0.23 0.00 0.14 0.00 -0.14 0.00 -0.12 0.00 6 6 -0.03 0.31 0.03 0.14 0.03 0.14 -0.14 -0.07 0.01 7 1 0.12 0.39 0.15 0.12 0.01 0.31 -0.36 -0.19 0.26 8 1 -0.12 0.39 -0.15 0.12 -0.01 0.31 0.36 -0.19 -0.26 9 7 0.07 -0.07 -0.05 0.10 -0.03 -0.20 0.07 -0.02 0.04 10 8 0.02 0.01 0.05 -0.04 -0.04 0.07 0.09 0.03 0.04 11 8 -0.08 -0.12 0.04 -0.07 0.01 0.04 -0.03 -0.12 0.01 12 7 -0.07 -0.07 0.05 0.11 0.03 -0.20 -0.07 -0.02 -0.04 13 8 0.08 -0.12 -0.04 -0.07 0.00 0.04 0.03 -0.12 -0.01 14 8 -0.02 0.01 -0.05 -0.04 0.04 0.07 -0.09 0.03 -0.04 15 7 0.00 -0.23 0.00 0.01 0.00 -0.12 0.00 0.05 0.00 16 8 0.28 -0.11 -0.01 -0.09 -0.06 0.04 -0.06 0.04 0.00 17 8 -0.28 -0.11 0.01 -0.09 0.06 0.04 0.06 0.04 0.00 18 6 0.00 -0.01 0.00 -0.25 0.00 0.05 0.00 -0.02 0.00 19 1 -0.05 -0.04 0.02 -0.38 0.02 -0.06 -0.27 -0.17 0.08 20 1 0.05 -0.04 -0.02 -0.38 -0.02 -0.06 0.27 -0.17 -0.08 21 1 0.00 -0.03 0.00 0.03 0.00 -0.09 0.00 -0.12 0.00 22 23 24 A A A Frequencies -- 711.7921 736.4250 742.6362 Red. masses -- 5.6195 11.0354 5.2466 Frc consts -- 1.6775 3.5261 1.7048 IR Inten -- 23.3171 56.7174 30.5703 Raman Activ -- 1.4207 0.8465 1.1562 Depolar (P) -- 0.2874 0.7500 0.6861 Depolar (U) -- 0.4464 0.8571 0.8138 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.19 -0.26 -0.26 -0.05 0.02 0.04 -0.07 2 6 -0.03 0.00 -0.21 0.00 -0.21 0.00 0.00 0.00 0.07 3 6 0.11 -0.06 0.19 0.26 -0.26 0.05 0.02 -0.04 -0.07 4 6 0.16 -0.01 -0.08 0.29 0.12 -0.01 0.03 -0.02 -0.01 5 6 0.20 0.00 0.08 0.00 0.02 0.00 0.06 0.00 -0.23 6 6 0.16 0.01 -0.08 -0.29 0.12 0.01 0.03 0.02 -0.01 7 1 0.13 -0.01 -0.35 -0.23 0.16 0.07 -0.01 -0.01 0.56 8 1 0.13 0.01 -0.35 0.23 0.16 -0.07 -0.01 0.01 0.56 9 7 -0.06 0.06 0.06 -0.07 -0.14 0.04 -0.05 0.05 0.11 10 8 -0.01 -0.10 -0.01 -0.07 0.22 -0.10 0.03 -0.03 -0.02 11 8 -0.05 0.02 -0.06 0.22 0.04 0.09 -0.01 -0.01 -0.05 12 7 -0.06 -0.06 0.06 0.07 -0.14 -0.04 -0.05 -0.05 0.11 13 8 -0.05 -0.02 -0.06 -0.22 0.04 -0.09 -0.01 0.01 -0.05 14 8 -0.01 0.10 -0.01 0.07 0.22 0.10 0.03 0.03 -0.02 15 7 0.06 0.00 -0.01 0.00 0.03 0.00 0.05 0.00 0.41 16 8 -0.10 -0.10 0.01 -0.03 0.03 0.00 -0.04 -0.04 -0.12 17 8 -0.10 0.10 0.01 0.03 0.03 0.00 -0.04 0.04 -0.12 18 6 -0.18 0.00 -0.02 0.00 -0.07 0.00 -0.01 0.00 0.02 19 1 0.01 -0.01 0.13 0.09 -0.03 0.00 -0.09 0.01 -0.05 20 1 0.01 0.01 0.13 -0.09 -0.03 0.00 -0.09 -0.01 -0.05 21 1 -0.52 0.00 0.15 0.00 -0.01 0.00 0.14 0.00 -0.06 25 26 27 A A A Frequencies -- 780.4533 782.6653 802.7554 Red. masses -- 7.8999 9.2163 6.1845 Frc consts -- 2.8351 3.3263 2.3481 IR Inten -- 0.3012 4.1809 17.6411 Raman Activ -- 1.2773 1.3671 5.5091 Depolar (P) -- 0.7500 0.5102 0.0866 Depolar (U) -- 0.8571 0.6756 0.1595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.23 0.02 -0.08 0.28 0.09 -0.12 -0.08 2 6 0.00 -0.09 0.00 0.01 0.00 -0.15 0.06 0.00 0.03 3 6 -0.04 -0.02 0.23 0.02 0.08 0.28 0.09 0.12 -0.08 4 6 -0.10 0.01 0.03 0.01 0.06 -0.03 0.15 0.21 0.01 5 6 0.00 0.05 0.00 -0.12 0.00 -0.20 -0.13 0.00 0.02 6 6 0.10 0.01 -0.03 0.01 -0.06 -0.02 0.15 -0.21 0.01 7 1 0.22 0.08 0.37 0.13 0.01 -0.14 0.41 -0.06 0.03 8 1 -0.22 0.08 -0.37 0.13 -0.01 -0.14 0.41 0.06 0.03 9 7 -0.19 0.09 0.36 0.11 -0.11 -0.28 -0.11 -0.03 0.11 10 8 0.05 -0.03 -0.10 -0.09 0.05 0.04 -0.04 0.04 -0.08 11 8 0.04 -0.02 -0.11 0.03 0.05 0.10 0.09 0.01 0.00 12 7 0.19 0.09 -0.36 0.11 0.11 -0.28 -0.11 0.03 0.11 13 8 -0.04 -0.02 0.11 0.03 -0.05 0.10 0.09 -0.01 0.00 14 8 -0.05 -0.03 0.10 -0.09 -0.05 0.04 -0.04 -0.04 -0.08 15 7 0.00 -0.01 0.00 -0.07 0.00 0.33 -0.14 0.00 -0.02 16 8 0.02 -0.02 0.00 0.04 0.09 -0.09 0.05 0.14 0.00 17 8 -0.02 -0.02 0.00 0.04 -0.09 -0.09 0.05 -0.14 0.00 18 6 0.00 -0.01 0.00 -0.06 0.00 -0.04 -0.27 0.00 0.02 19 1 0.17 0.08 -0.04 0.14 -0.02 0.12 -0.30 0.00 0.02 20 1 -0.17 0.08 0.04 0.14 0.02 0.12 -0.30 0.00 0.02 21 1 0.00 0.06 0.00 -0.43 0.00 0.14 -0.21 0.00 -0.01 28 29 30 A A A Frequencies -- 835.6423 917.9704 949.7473 Red. masses -- 15.0372 6.6258 5.4639 Frc consts -- 6.1867 3.2896 2.9038 IR Inten -- 1.8334 38.3782 35.6939 Raman Activ -- 9.0420 4.5129 10.1812 Depolar (P) -- 0.0877 0.7500 0.5819 Depolar (U) -- 0.1613 0.8571 0.7357 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.01 0.10 0.13 -0.01 0.04 0.11 0.04 2 6 -0.01 0.00 -0.01 0.00 0.24 0.00 -0.04 0.00 -0.01 3 6 0.08 -0.14 0.01 -0.10 0.13 0.01 0.04 -0.11 0.04 4 6 0.01 0.02 -0.01 -0.16 -0.06 0.00 0.04 -0.22 -0.10 5 6 -0.17 0.00 0.01 0.00 0.03 0.00 0.24 0.00 0.07 6 6 0.01 -0.02 -0.01 0.16 -0.06 0.00 0.04 0.22 -0.10 7 1 0.03 -0.01 -0.01 0.23 -0.02 -0.02 -0.06 0.17 0.53 8 1 0.03 0.01 -0.01 -0.23 -0.02 0.02 -0.06 -0.17 0.53 9 7 0.14 0.26 -0.02 -0.09 -0.19 0.00 -0.05 -0.08 0.01 10 8 0.20 -0.20 0.16 -0.16 0.09 -0.10 -0.08 0.02 -0.05 11 8 -0.28 0.02 -0.15 0.16 -0.07 0.10 0.06 -0.02 0.04 12 7 0.14 -0.26 -0.02 0.09 -0.19 0.00 -0.05 0.08 0.01 13 8 -0.28 -0.02 -0.15 -0.16 -0.07 -0.10 0.06 0.02 0.04 14 8 0.20 0.20 0.16 0.16 0.09 0.10 -0.08 -0.02 -0.05 15 7 -0.31 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 -0.04 16 8 0.10 0.32 0.00 0.01 -0.02 0.00 -0.01 0.18 0.01 17 8 0.10 -0.32 0.00 -0.01 -0.02 0.00 -0.01 -0.18 0.01 18 6 -0.02 0.00 0.00 0.00 0.07 0.00 0.04 0.00 0.00 19 1 0.02 0.01 0.01 -0.43 -0.15 0.11 0.03 0.00 -0.02 20 1 0.02 -0.01 0.01 0.43 -0.15 -0.11 0.03 0.00 -0.02 21 1 -0.04 0.00 0.02 0.00 -0.15 0.00 0.08 0.00 -0.02 31 32 33 A A A Frequencies -- 959.1636 959.8546 1055.7459 Red. masses -- 1.7979 1.3960 1.5457 Frc consts -- 0.9745 0.7578 1.0151 IR Inten -- 11.8564 2.1235 4.2541 Raman Activ -- 1.2808 1.5191 0.8779 Depolar (P) -- 0.5469 0.7499 0.7500 Depolar (U) -- 0.7071 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 -0.01 -0.01 -0.05 0.02 0.11 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.02 0.05 0.01 -0.01 0.05 -0.02 0.11 0.00 4 6 -0.01 0.07 -0.11 0.00 0.00 -0.12 0.01 0.01 -0.01 5 6 -0.06 0.00 0.09 0.00 0.00 0.00 0.00 -0.02 0.00 6 6 -0.01 -0.07 -0.12 0.00 0.00 0.12 -0.01 0.01 0.01 7 1 -0.02 -0.08 0.69 0.03 0.02 -0.68 -0.20 -0.09 -0.05 8 1 -0.02 0.08 0.66 -0.03 0.02 0.70 0.20 -0.09 0.05 9 7 0.02 0.01 -0.03 -0.01 0.01 0.02 -0.01 -0.03 -0.01 10 8 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 11 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 12 7 0.02 -0.01 -0.03 0.01 0.01 -0.02 0.01 -0.03 0.01 13 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.02 14 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.01 15 7 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 19 1 -0.03 0.00 0.00 -0.03 -0.01 0.01 0.56 0.19 -0.18 20 1 -0.03 0.00 0.00 0.03 -0.01 -0.01 -0.56 0.19 0.18 21 1 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.30 0.00 34 35 36 A A A Frequencies -- 1064.2938 1104.9853 1189.0939 Red. masses -- 1.5436 1.8371 4.6937 Frc consts -- 1.0302 1.3216 3.9102 IR Inten -- 1.5644 49.4664 11.6315 Raman Activ -- 2.4632 5.5962 11.1065 Depolar (P) -- 0.1289 0.1052 0.1894 Depolar (U) -- 0.2284 0.1904 0.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.02 -0.10 0.00 -0.08 -0.27 0.00 2 6 0.02 0.00 0.14 0.06 0.00 0.00 0.19 0.00 0.00 3 6 0.00 -0.02 -0.03 -0.02 0.10 0.00 -0.08 0.27 0.00 4 6 -0.01 0.00 0.00 -0.02 -0.14 -0.01 -0.06 -0.02 0.00 5 6 -0.01 0.00 0.00 -0.08 0.00 0.01 0.30 0.00 -0.01 6 6 -0.01 0.00 0.00 -0.02 0.14 -0.01 -0.06 0.02 0.00 7 1 -0.04 -0.02 0.05 0.51 0.44 0.06 -0.50 -0.24 0.01 8 1 -0.04 0.02 0.05 0.51 -0.44 0.06 -0.50 0.24 0.01 9 7 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.00 10 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.05 0.00 0.03 11 8 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.03 0.05 -0.03 12 7 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 13 8 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.03 -0.05 -0.03 14 8 0.00 0.00 0.00 0.02 0.01 0.01 0.05 0.00 0.03 15 7 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.06 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 -0.06 0.00 18 6 -0.01 0.00 -0.16 -0.04 0.00 0.00 -0.08 0.00 0.00 19 1 0.36 -0.10 0.26 -0.03 -0.01 0.02 -0.12 -0.02 0.03 20 1 0.36 0.10 0.26 -0.03 0.01 0.02 -0.12 0.02 0.03 21 1 -0.70 0.00 0.20 -0.08 0.00 0.02 -0.15 0.00 0.03 37 38 39 A A A Frequencies -- 1224.6671 1225.4795 1361.8383 Red. masses -- 4.9097 1.4028 7.5217 Frc consts -- 4.3385 1.2412 8.2189 IR Inten -- 0.8678 15.1813 6.2889 Raman Activ -- 54.8266 0.3400 1.0438 Depolar (P) -- 0.1312 0.7291 0.7500 Depolar (U) -- 0.2320 0.8433 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 0.00 0.09 0.00 0.00 0.25 -0.22 -0.01 2 6 0.38 0.00 -0.05 0.00 -0.10 0.00 0.00 0.39 0.00 3 6 0.17 -0.11 0.00 -0.09 0.00 0.00 -0.25 -0.22 0.01 4 6 -0.12 -0.10 0.01 0.00 0.04 -0.01 0.19 -0.11 -0.01 5 6 -0.19 0.00 0.00 0.00 0.04 0.00 0.00 0.30 0.00 6 6 -0.12 0.11 0.01 0.00 0.04 0.01 -0.19 -0.11 0.01 7 1 -0.51 -0.10 -0.04 -0.58 -0.29 -0.03 -0.12 -0.07 0.01 8 1 -0.49 0.08 -0.03 0.59 -0.29 0.03 0.12 -0.07 -0.01 9 7 -0.02 -0.02 0.00 -0.01 0.00 0.01 -0.03 -0.05 0.01 10 8 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.00 0.02 11 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.07 -0.03 12 7 -0.02 0.02 0.00 0.01 0.00 -0.01 0.03 -0.05 -0.01 13 8 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.07 0.03 14 8 -0.02 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.00 -0.02 15 7 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 8 0.02 -0.03 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 17 8 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 18 6 -0.18 0.00 0.03 0.00 0.06 0.00 0.00 -0.10 0.00 19 1 -0.25 -0.02 0.03 -0.17 -0.06 0.09 0.12 0.10 -0.23 20 1 -0.24 0.02 0.02 0.18 -0.06 -0.09 -0.12 0.10 0.23 21 1 -0.05 0.00 -0.03 0.00 -0.15 0.00 0.00 0.47 0.00 40 41 42 A A A Frequencies -- 1394.3079 1397.0630 1407.4818 Red. masses -- 14.6244 14.0309 12.8183 Frc consts -- 16.7512 16.1349 14.9612 IR Inten -- 341.5293 328.2189 8.0761 Raman Activ -- 78.9223 24.4929 187.2748 Depolar (P) -- 0.6423 0.7500 0.1012 Depolar (U) -- 0.7822 0.8571 0.1838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.02 -0.13 0.00 -0.01 0.12 0.00 2 6 0.04 0.00 0.00 0.00 0.13 0.00 0.02 0.00 -0.01 3 6 -0.03 0.04 0.00 -0.02 -0.13 0.00 -0.01 -0.12 0.00 4 6 0.01 -0.01 0.00 0.05 -0.01 0.00 0.00 0.03 0.00 5 6 -0.12 0.00 0.00 0.00 0.06 0.00 -0.05 0.00 0.00 6 6 0.01 0.01 0.00 -0.05 -0.01 0.00 0.00 -0.03 0.00 7 1 -0.05 -0.03 0.02 -0.02 0.01 0.03 0.14 0.04 -0.03 8 1 -0.05 0.03 0.02 0.02 0.01 -0.03 0.14 -0.04 -0.03 9 7 0.11 0.26 0.00 0.21 0.45 0.01 -0.17 -0.36 -0.02 10 8 -0.16 -0.04 -0.08 -0.28 -0.08 -0.14 0.22 0.06 0.11 11 8 0.07 -0.16 0.08 0.12 -0.26 0.13 -0.09 0.20 -0.10 12 7 0.11 -0.26 0.00 -0.21 0.45 -0.01 -0.17 0.36 -0.02 13 8 0.07 0.16 0.08 -0.12 -0.26 -0.13 -0.09 -0.20 -0.10 14 8 -0.16 0.04 -0.08 0.28 -0.08 0.14 0.22 -0.06 0.11 15 7 0.60 0.00 -0.02 0.00 0.00 0.00 0.38 0.00 -0.01 16 8 -0.23 0.31 0.01 0.00 0.00 0.00 -0.15 0.19 0.01 17 8 -0.23 -0.31 0.01 0.00 0.00 0.00 -0.15 -0.19 0.01 18 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 -0.01 19 1 0.03 0.04 -0.03 0.15 0.04 -0.02 -0.10 -0.12 0.12 20 1 0.03 -0.04 -0.03 -0.15 0.04 0.02 -0.10 0.12 0.12 21 1 -0.02 0.00 0.01 0.00 0.03 0.00 0.11 0.00 -0.05 43 44 45 A A A Frequencies -- 1433.5170 1442.6071 1485.9261 Red. masses -- 3.5701 1.1896 3.1979 Frc consts -- 4.3226 1.4586 4.1602 IR Inten -- 3.2137 9.4541 2.8548 Raman Activ -- 0.3082 28.2411 2.3345 Depolar (P) -- 0.7500 0.5213 0.3804 Depolar (U) -- 0.8571 0.6853 0.5511 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.08 0.00 0.02 -0.01 0.00 -0.14 0.14 0.00 2 6 0.00 -0.12 0.00 -0.02 0.00 0.01 0.21 0.00 -0.02 3 6 -0.20 0.08 0.00 0.02 0.01 0.00 -0.14 -0.14 0.00 4 6 0.21 0.01 -0.01 0.01 -0.01 0.00 -0.07 0.11 0.00 5 6 0.00 -0.16 0.00 -0.02 0.00 0.00 0.17 0.00 -0.01 6 6 -0.21 0.01 0.01 0.01 0.01 0.00 -0.07 -0.11 0.00 7 1 0.38 0.36 0.00 -0.04 -0.02 0.00 0.46 0.18 0.00 8 1 -0.38 0.36 0.00 -0.04 0.02 0.00 0.46 -0.18 0.00 9 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.03 -0.03 10 8 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.02 12 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.02 14 8 0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 7 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.07 0.00 0.12 0.00 0.02 0.01 0.00 -0.01 19 1 0.05 -0.04 0.20 -0.39 0.02 -0.32 -0.33 -0.18 0.10 20 1 -0.05 -0.04 -0.20 -0.39 -0.02 -0.32 -0.33 0.18 0.10 21 1 0.00 -0.37 0.00 -0.59 0.00 0.34 -0.12 0.00 0.06 46 47 48 A A A Frequencies -- 1500.7548 1516.7520 1616.3585 Red. masses -- 1.1330 1.1772 9.0464 Frc consts -- 1.5035 1.5956 13.9252 IR Inten -- 13.0617 10.0369 66.3014 Raman Activ -- 8.5203 8.1281 33.3810 Depolar (P) -- 0.7500 0.7460 0.7500 Depolar (U) -- 0.8571 0.8545 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.02 0.00 -0.07 0.18 0.00 2 6 0.00 0.04 0.00 0.05 0.00 0.02 0.00 -0.31 0.00 3 6 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.07 0.18 0.00 4 6 -0.01 -0.03 0.00 -0.03 0.02 0.00 0.13 -0.24 -0.01 5 6 0.00 0.07 0.00 0.04 0.00 0.00 0.00 0.42 0.00 6 6 0.01 -0.03 0.00 -0.03 -0.02 0.00 -0.13 -0.24 0.01 7 1 -0.02 -0.05 0.00 0.08 0.04 0.00 0.25 -0.04 0.00 8 1 0.02 -0.05 0.00 0.08 -0.04 0.00 -0.25 -0.04 0.00 9 7 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.06 0.06 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.05 0.03 12 7 0.00 -0.01 0.00 0.01 0.01 0.01 0.06 0.06 0.06 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.05 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 15 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.32 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.08 -0.15 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.15 0.00 18 6 0.00 0.04 0.00 -0.06 0.00 0.05 0.00 0.03 0.00 19 1 0.40 -0.03 0.34 0.34 0.42 -0.42 -0.27 -0.02 -0.08 20 1 -0.40 -0.03 -0.34 0.34 -0.42 -0.42 0.27 -0.02 0.08 21 1 0.00 -0.66 0.00 -0.13 0.00 0.07 0.00 0.17 0.00 49 50 51 A A A Frequencies -- 1634.8735 1648.6633 1677.4606 Red. masses -- 7.8234 13.8838 10.2935 Frc consts -- 12.3201 22.2343 17.0654 IR Inten -- 131.3665 6.3542 241.1576 Raman Activ -- 77.3494 3.8484 17.3717 Depolar (P) -- 0.6655 0.7500 0.6158 Depolar (U) -- 0.7992 0.8571 0.7622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.02 0.01 0.06 -0.03 0.01 -0.29 0.07 0.00 2 6 0.12 0.00 0.00 0.00 0.00 0.00 0.21 0.00 -0.01 3 6 -0.22 -0.02 0.01 -0.06 -0.03 -0.01 -0.29 -0.07 0.00 4 6 0.28 -0.11 -0.01 0.02 0.01 0.00 0.26 -0.07 -0.01 5 6 -0.17 0.00 0.01 0.00 0.01 0.00 -0.14 0.00 0.01 6 6 0.28 0.11 -0.01 -0.02 0.01 0.00 0.25 0.06 -0.01 7 1 -0.30 -0.21 0.01 0.04 0.05 0.01 -0.22 -0.22 -0.01 8 1 -0.30 0.21 0.01 -0.04 0.05 -0.01 -0.23 0.22 -0.01 9 7 -0.22 0.09 -0.15 -0.42 0.20 -0.26 0.30 -0.14 0.17 10 8 0.13 0.02 0.07 0.22 0.01 0.12 -0.14 0.00 -0.07 11 8 0.06 -0.09 0.06 0.13 -0.18 0.11 -0.09 0.11 -0.07 12 7 -0.22 -0.09 -0.15 0.42 0.20 0.26 0.29 0.14 0.17 13 8 0.06 0.09 0.06 -0.13 -0.18 -0.11 -0.09 -0.11 -0.07 14 8 0.13 -0.02 0.07 -0.22 0.01 -0.12 -0.14 0.00 -0.07 15 7 -0.03 0.00 0.00 0.00 -0.29 0.00 -0.02 -0.01 0.00 16 8 0.01 -0.02 0.00 -0.06 0.12 0.00 0.01 -0.01 0.00 17 8 0.01 0.02 0.00 0.06 0.12 0.00 0.01 0.02 0.00 18 6 -0.03 0.00 0.03 0.00 0.02 0.00 -0.01 0.00 -0.01 19 1 0.14 0.18 -0.18 0.03 -0.03 0.08 -0.11 -0.06 0.04 20 1 0.14 -0.18 -0.18 -0.03 -0.03 -0.08 -0.11 0.06 0.04 21 1 -0.03 0.00 0.02 0.00 -0.15 0.00 -0.06 0.00 0.03 52 53 54 A A A Frequencies -- 1678.3683 3091.2724 3160.3405 Red. masses -- 11.9694 1.0413 1.0939 Frc consts -- 19.8653 5.8629 6.4373 IR Inten -- 188.0760 0.5097 4.9442 Raman Activ -- 0.8502 182.8461 70.5575 Depolar (P) -- 0.7498 0.0686 0.6863 Depolar (U) -- 0.8570 0.1283 0.8140 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.19 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.18 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.13 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.13 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.10 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.10 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.05 0.00 -0.02 -0.01 0.00 0.09 19 1 0.12 0.00 0.05 0.12 -0.35 -0.21 0.17 -0.48 -0.26 20 1 -0.12 0.00 -0.05 0.12 0.35 -0.21 0.17 0.48 -0.26 21 1 0.00 -0.10 0.00 0.34 0.00 0.72 -0.26 0.00 -0.52 55 56 57 A A A Frequencies -- 3191.6919 3272.5808 3272.8089 Red. masses -- 1.1049 1.0923 1.0912 Frc consts -- 6.6313 6.8927 6.8861 IR Inten -- 4.5333 12.5419 30.9339 Raman Activ -- 46.5375 59.2257 18.9620 Depolar (P) -- 0.7500 0.1271 0.7284 Depolar (U) -- 0.8571 0.2255 0.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.03 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.03 -0.06 0.00 7 1 0.00 0.00 0.00 0.32 -0.56 0.00 -0.37 0.66 0.00 8 1 0.00 0.00 0.00 0.38 0.66 0.00 0.32 0.56 0.00 9 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.21 -0.58 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.21 -0.58 0.34 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 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 7 and mass 14.00307 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 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 227.01784 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3267.841333471.138136572.49660 X 1.00000 -0.00003 -0.00230 Y 0.00003 1.00000 0.00000 Z 0.00230 0.00000 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) 0.02650 0.02495 0.01318 Rotational constants (GHZ): 0.55227 0.51993 0.27459 Zero-point vibrational energy 357307.2 (Joules/Mol) 85.39848 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.40 76.98 82.92 137.83 175.40 (Kelvin) 217.16 261.66 271.78 281.77 425.68 466.88 471.55 508.64 529.30 556.39 674.64 689.32 773.34 787.65 944.80 958.01 1024.11 1059.55 1068.49 1122.90 1126.08 1154.98 1202.30 1320.75 1366.47 1380.02 1381.02 1518.98 1531.28 1589.83 1710.84 1762.02 1763.19 1959.38 2006.10 2010.06 2025.05 2062.51 2075.59 2137.91 2159.25 2182.27 2325.58 2352.22 2372.06 2413.49 2414.79 4447.65 4547.02 4592.13 4708.51 4708.84 Zero-point correction= 0.136091 (Hartree/Particle) Thermal correction to Energy= 0.149577 Thermal correction to Enthalpy= 0.150521 Thermal correction to Gibbs Free Energy= 0.094470 Sum of electronic and zero-point Energies= -884.909413 Sum of electronic and thermal Energies= -884.895927 Sum of electronic and thermal Enthalpies= -884.894983 Sum of electronic and thermal Free Energies= -884.951035 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.861 48.757 117.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.162 Rotational 0.889 2.981 32.678 Vibrational 92.084 42.795 43.132 Vibration 1 0.595 1.977 4.778 Vibration 2 0.596 1.976 4.683 Vibration 3 0.596 1.974 4.537 Vibration 4 0.603 1.952 3.538 Vibration 5 0.609 1.931 3.070 Vibration 6 0.618 1.902 2.660 Vibration 7 0.630 1.864 2.309 Vibration 8 0.633 1.855 2.239 Vibration 9 0.636 1.846 2.172 Vibration 10 0.690 1.681 1.440 Vibration 11 0.709 1.626 1.287 Vibration 12 0.711 1.620 1.271 Vibration 13 0.730 1.568 1.150 Vibration 14 0.740 1.538 1.089 Vibration 15 0.755 1.499 1.013 Vibration 16 0.826 1.319 0.741 Vibration 17 0.836 1.296 0.712 Vibration 18 0.893 1.167 0.571 Vibration 19 0.903 1.145 0.549 Q Log10(Q) Ln(Q) Total Bot 0.352434D-43 -43.452922 -100.054051 Total V=0 0.139484D+20 19.144526 44.081900 Vib (Bot) 0.848114D-58 -58.071546 -133.714675 Vib (Bot) 1 0.405193D+01 0.607662 1.399193 Vib (Bot) 2 0.386221D+01 0.586836 1.351239 Vib (Bot) 3 0.358390D+01 0.554356 1.276453 Vib (Bot) 4 0.214410D+01 0.331246 0.762722 Vib (Bot) 5 0.167558D+01 0.224165 0.516159 Vib (Bot) 6 0.134305D+01 0.128092 0.294943 Vib (Bot) 7 0.110371D+01 0.042853 0.098673 Vib (Bot) 8 0.105996D+01 0.025289 0.058231 Vib (Bot) 9 0.101975D+01 0.008494 0.019559 Vib (Bot) 10 0.644280D+00 -0.190925 -0.439622 Vib (Bot) 11 0.577739D+00 -0.238268 -0.548633 Vib (Bot) 12 0.570880D+00 -0.243455 -0.560575 Vib (Bot) 13 0.520695D+00 -0.283417 -0.652591 Vib (Bot) 14 0.495597D+00 -0.304871 -0.701991 Vib (Bot) 15 0.465340D+00 -0.332230 -0.764987 Vib (Bot) 16 0.360060D+00 -0.443626 -1.021486 Vib (Bot) 17 0.349350D+00 -0.456739 -1.051681 Vib (Bot) 18 0.295462D+00 -0.529499 -1.219216 Vib (Bot) 19 0.287369D+00 -0.541560 -1.246989 Vib (V=0) 0.335662D+05 4.525903 10.421276 Vib (V=0) 1 0.458266D+01 0.661118 1.522280 Vib (V=0) 2 0.439444D+01 0.642903 1.480340 Vib (V=0) 3 0.411861D+01 0.614751 1.415517 Vib (V=0) 4 0.270163D+01 0.431626 0.993856 Vib (V=0) 5 0.224859D+01 0.351910 0.810303 Vib (V=0) 6 0.193310D+01 0.286255 0.659126 Vib (V=0) 7 0.171168D+01 0.233422 0.537475 Vib (V=0) 8 0.167197D+01 0.223229 0.514003 Vib (V=0) 9 0.163573D+01 0.213713 0.492092 Vib (V=0) 10 0.131553D+01 0.119102 0.274243 Vib (V=0) 11 0.126406D+01 0.101766 0.234326 Vib (V=0) 12 0.125888D+01 0.099986 0.230225 Vib (V=0) 13 0.122189D+01 0.087032 0.200398 Vib (V=0) 14 0.120400D+01 0.080627 0.185650 Vib (V=0) 15 0.118304D+01 0.072999 0.168086 Vib (V=0) 16 0.111615D+01 0.047723 0.109887 Vib (V=0) 17 0.110996D+01 0.045305 0.104320 Vib (V=0) 18 0.108077D+01 0.033735 0.077677 Vib (V=0) 19 0.107670D+01 0.032094 0.073899 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.134445D+09 8.128545 18.716667 Rotational 0.309085D+07 6.490078 14.943957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010874 0.000015021 0.000004031 2 6 0.000012388 -0.000002101 0.000001572 3 6 0.000001645 -0.000017238 -0.000004790 4 6 -0.000012765 0.000015484 0.000004308 5 6 0.000010087 0.000005658 0.000005320 6 6 0.000001717 -0.000019091 0.000000118 7 1 -0.000000883 0.000003602 0.000000322 8 1 -0.000001112 -0.000002360 0.000000969 9 7 -0.000004385 0.000002381 -0.000009357 10 8 0.000002803 -0.000008714 0.000005896 11 8 -0.000000528 0.000004574 0.000000490 12 7 -0.000019047 -0.000011888 0.000000285 13 8 0.000012960 0.000011617 -0.000004019 14 8 0.000011286 0.000005040 0.000001815 15 7 0.000005187 0.000002496 -0.000025099 16 8 -0.000010162 -0.000007199 0.000010527 17 8 0.000006464 -0.000000888 0.000010811 18 6 -0.000002022 0.000000706 -0.000006463 19 1 -0.000001712 -0.000002380 0.000002620 20 1 -0.000000428 0.000002302 0.000000145 21 1 -0.000000620 0.000002977 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025099 RMS 0.000008177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000011( 1) 0.000015( 22) 0.000004( 43) 2 C 0.000012( 2) -0.000002( 23) 0.000002( 44) 3 C 0.000002( 3) -0.000017( 24) -0.000005( 45) 4 C -0.000013( 4) 0.000015( 25) 0.000004( 46) 5 C 0.000010( 5) 0.000006( 26) 0.000005( 47) 6 C 0.000002( 6) -0.000019( 27) 0.000000( 48) 7 H -0.000001( 7) 0.000004( 28) 0.000000( 49) 8 H -0.000001( 8) -0.000002( 29) 0.000001( 50) 9 N -0.000004( 9) 0.000002( 30) -0.000009( 51) 10 O 0.000003( 10) -0.000009( 31) 0.000006( 52) 11 O -0.000001( 11) 0.000005( 32) 0.000000( 53) 12 N -0.000019( 12) -0.000012( 33) 0.000000( 54) 13 O 0.000013( 13) 0.000012( 34) -0.000004( 55) 14 O 0.000011( 14) 0.000005( 35) 0.000002( 56) 15 N 0.000005( 15) 0.000002( 36) -0.000025( 57) 16 O -0.000010( 16) -0.000007( 37) 0.000011( 58) 17 O 0.000006( 17) -0.000001( 38) 0.000011( 59) 18 C -0.000002( 18) 0.000001( 39) -0.000006( 60) 19 H -0.000002( 19) -0.000002( 40) 0.000003( 61) 20 H 0.000000( 20) 0.000002( 41) 0.000000( 62) 21 H -0.000001( 21) 0.000003( 42) 0.000001( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000025099 RMS 0.000008177 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 --- 0.00087 0.00125 0.00162 0.00246 0.00342 Eigenvalues --- 0.00552 0.00701 0.01243 0.01666 0.01833 Eigenvalues --- 0.01867 0.03157 0.03555 0.04239 0.04926 Eigenvalues --- 0.04946 0.05942 0.06221 0.06784 0.07521 Eigenvalues --- 0.09525 0.10384 0.10905 0.11473 0.12869 Eigenvalues --- 0.14378 0.17341 0.19835 0.19906 0.23254 Eigenvalues --- 0.25648 0.27270 0.28508 0.31657 0.32868 Eigenvalues --- 0.34250 0.38775 0.40033 0.45538 0.48287 Eigenvalues --- 0.61344 0.65939 0.66889 0.81590 0.81807 Eigenvalues --- 0.87927 0.89912 0.98709 1.03608 1.10739 Eigenvalues --- 1.10965 1.12400 1.24857 1.30573 1.50433 Eigenvalues --- 1.52144 1.53606 Angle between quadratic step and forces= 82.13 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000005 -0.000033 0.000001 0.000015 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38356 -0.00001 0.00000 0.00001 0.00001 -1.38355 Y1 -2.01138 0.00002 0.00000 0.00000 0.00000 -2.01138 Z1 0.00891 0.00000 0.00000 0.00003 0.00001 0.00892 X2 1.28219 0.00001 0.00000 0.00004 0.00005 1.28224 Y2 -2.05939 0.00000 0.00000 -0.00002 -0.00002 -2.05940 Z2 -0.03784 0.00000 0.00000 0.00006 0.00000 -0.03783 X3 2.41488 0.00000 0.00000 0.00003 0.00003 2.41491 Y3 0.35472 -0.00002 0.00000 -0.00004 -0.00003 0.35469 Z3 -0.04903 0.00000 0.00000 -0.00008 -0.00015 -0.04917 X4 1.06509 -0.00001 0.00000 0.00001 0.00001 1.06510 Y4 2.60949 0.00002 0.00000 0.00000 0.00000 2.60949 Z4 -0.06855 0.00000 0.00000 -0.00003 -0.00008 -0.06863 X5 -1.55157 0.00001 0.00000 0.00005 0.00004 -1.55153 Y5 2.49011 0.00001 0.00000 -0.00002 -0.00002 2.49009 Z5 -0.02983 0.00001 0.00000 -0.00002 -0.00003 -0.02986 X6 -2.81264 0.00000 0.00000 0.00003 0.00003 -2.81261 Y6 0.19409 -0.00002 0.00000 -0.00004 -0.00004 0.19405 Z6 -0.00931 0.00000 0.00000 -0.00003 -0.00002 -0.00933 X7 -4.85588 0.00000 0.00000 0.00003 0.00003 -4.85585 Y7 0.11607 0.00000 0.00000 0.00005 0.00005 0.11612 Z7 -0.01213 0.00000 0.00000 -0.00006 -0.00002 -0.01216 X8 2.03537 0.00000 0.00000 0.00002 0.00001 2.03538 Y8 4.40869 0.00000 0.00000 -0.00002 -0.00001 4.40868 Z8 -0.11744 0.00000 0.00000 -0.00004 -0.00010 -0.11755 X9 -2.87131 0.00000 0.00000 -0.00007 -0.00006 -2.87137 Y9 -4.37963 0.00000 0.00000 0.00001 0.00001 -4.37962 Z9 0.10883 -0.00001 0.00000 -0.00012 -0.00011 0.10872 X10 -1.97222 0.00000 0.00000 -0.00014 -0.00011 -1.97233 Y10 -6.16893 -0.00001 0.00000 -0.00012 -0.00012 -6.16905 Z10 1.28254 0.00001 0.00000 -0.00025 -0.00025 1.28229 X11 -4.93973 0.00000 0.00000 -0.00008 -0.00009 -4.93981 Y11 -4.36550 0.00000 0.00000 0.00020 0.00019 -4.36530 Z11 -0.94216 0.00000 0.00000 -0.00008 -0.00005 -0.94221 X12 5.19797 -0.00002 0.00000 0.00002 0.00002 5.19800 Y12 0.64674 -0.00001 0.00000 0.00006 0.00007 0.64681 Z12 -0.01440 0.00000 0.00000 -0.00018 -0.00029 -0.01469 X13 6.07357 0.00001 0.00000 -0.00005 -0.00007 6.07350 Y13 2.49495 0.00001 0.00000 -0.00004 -0.00002 2.49493 Z13 -1.11006 0.00000 0.00000 -0.00045 -0.00057 -1.11063 X14 6.43332 0.00001 0.00000 0.00017 0.00019 6.43351 Y14 -0.93339 0.00001 0.00000 0.00033 0.00035 -0.93304 Z14 1.15380 0.00000 0.00000 0.00004 -0.00008 1.15371 X15 -3.02509 0.00001 0.00000 0.00001 0.00001 -3.02509 Y15 4.85597 0.00000 0.00000 -0.00006 -0.00006 4.85591 Z15 -0.02197 -0.00003 0.00000 0.00001 0.00002 -0.02196 X16 -5.33688 -0.00001 0.00000 0.00000 0.00000 -5.33688 Y16 4.66363 -0.00001 0.00000 -0.00012 -0.00013 4.66350 Z16 0.00809 0.00001 0.00000 0.00001 0.00006 0.00815 X17 -1.83301 0.00001 0.00000 0.00001 -0.00001 -1.83302 Y17 6.84611 0.00000 0.00000 -0.00005 -0.00004 6.84607 Z17 -0.04580 0.00001 0.00000 0.00038 0.00037 -0.04543 X18 2.78476 0.00000 0.00000 -0.00001 0.00000 2.78476 Y18 -4.47593 0.00000 0.00000 -0.00005 -0.00004 -4.47597 Z18 -0.21893 -0.00001 0.00000 0.00031 0.00024 -0.21869 X19 4.55852 0.00000 0.00000 0.00025 0.00024 4.55876 Y19 -4.16735 0.00000 0.00000 -0.00015 -0.00014 -4.16749 Z19 -1.21755 0.00000 0.00000 0.00077 0.00067 -1.21688 X20 1.70404 0.00000 0.00000 0.00013 0.00013 1.70417 Y20 -5.94564 0.00000 0.00000 0.00001 0.00002 -5.94562 Z20 -1.17322 0.00000 0.00000 0.00008 0.00002 -1.17320 X21 3.25180 0.00000 0.00000 -0.00052 -0.00048 3.25132 Y21 -5.17857 0.00000 0.00000 -0.00005 -0.00004 -5.17860 Z21 1.66930 0.00000 0.00000 0.00044 0.00036 1.66966 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-6.672481D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H5N3O6|PCUSER|19-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2,4,6-Trinitrotoluene||0,1|C,-0 .7321497181,-1.0643762385,0.0047140809|C,0.6785054823,-1.089780811,-0. 0200218583|C,1.2778980753,0.1877118165,-0.0259431663|C,0.5636227151,1. 3808801139,-0.0362763355|C,-0.8210570196,1.3177081311,-0.0157859611|C, -1.4883865097,0.1027073229,-0.00492699|H,-2.569622753,0.0614228735,-0. 0064190279|H,1.0770691654,2.3329782451,-0.0621491435|N,-1.5194318274,- 2.317600969,0.057592952|O,-1.0436564663,-3.2644567525,0.6786918689|O,- 2.6139910201,-2.3101213014,-0.498569424|N,2.7506480238,0.3422397638,-0 .007620556|O,3.2139925977,1.3202710116,-0.5874161671|O,3.40436578,-0.4 939275121,0.6105633427|N,-1.6008105257,2.569666859,-0.0116281665|O,-2. 8241541365,2.4678869212,0.0042821125|O,-0.9699881056,3.6228072608,-0.0 24237775|C,1.4736300727,-2.3685622251,-0.1158541317|H,2.4122641107,-2. 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POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 4 hours 28 minutes 4.0 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 03:01:59 2010.