Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4212. 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; ---------------------------------------------- Phenylalanine (2-Amino-3-phenylpropanoic acid) ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2547 0.50235 0.91815 C 1.14795 0.52065 0.98311 C 1.84371 1.72945 0.97652 C 1.15375 2.94195 0.90211 C -0.23955 2.93846 0.83738 C -0.93537 1.72701 0.84599 C -1.01841 -0.80601 0.89736 C -1.11648 -1.45434 -0.50565 C 0.23514 -2.06529 -0.95061 O 0.45497 -1.97382 -2.26766 N -1.62424 -0.59207 -1.58653 O 0.99705 -2.61328 -0.18581 H 1.69876 3.88208 0.89999 H -2.03753 -0.64227 1.26816 H -0.54191 -1.53751 1.55688 H -1.7971 -2.31276 -0.43007 H -2.64068 -0.58124 -1.60784 H -1.31377 0.36907 -1.44166 H -0.3173 -1.45466 -2.61233 H 1.68861 -0.41966 1.03616 H 2.92906 1.72393 1.03251 H -0.78719 3.87606 0.78784 H -2.02362 1.73278 0.81764 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 -0.254700 0.502345 0.918149 2 6 0 1.147946 0.520654 0.983114 3 6 0 1.843714 1.729451 0.976522 4 6 0 1.153745 2.941953 0.902108 5 6 0 -0.239550 2.938458 0.837375 6 6 0 -0.935372 1.727009 0.845995 7 6 0 -1.018413 -0.806006 0.897360 8 6 0 -1.116482 -1.454340 -0.505647 9 6 0 0.235139 -2.065285 -0.950608 10 8 0 0.454973 -1.973823 -2.267663 11 7 0 -1.624243 -0.592065 -1.586528 12 8 0 0.997053 -2.613276 -0.185810 13 1 0 1.698758 3.882076 0.899986 14 1 0 -2.037531 -0.642275 1.268162 15 1 0 -0.541905 -1.537505 1.556883 16 1 0 -1.797099 -2.312756 -0.430073 17 1 0 -2.640684 -0.581235 -1.607837 18 1 0 -1.313767 0.369068 -1.441661 19 1 0 -0.317303 -1.454658 -2.612333 20 1 0 1.688613 -0.419656 1.036158 21 1 0 2.929062 1.723926 1.032511 22 1 0 -0.787188 3.876055 0.787839 23 1 0 -2.023624 1.732776 0.817637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404269 0.000000 3 C 2.431570 1.394750 0.000000 4 C 2.817031 2.422661 1.397053 0.000000 5 C 2.437499 2.791444 2.412684 1.394802 0.000000 6 C 1.402969 2.411288 2.782150 2.417364 1.397087 7 C 1.515082 2.541750 3.824471 4.331916 3.825080 8 C 2.568752 3.353304 4.593050 5.144230 4.676473 9 C 3.213242 3.355530 4.549875 5.417456 5.334760 10 O 4.096882 4.155739 5.115425 5.890720 5.852702 11 N 3.057252 3.940334 4.897487 5.138075 4.500808 12 O 3.534502 3.348233 4.574617 5.662922 5.779087 13 H 3.903704 3.407267 2.158858 1.086680 2.156704 14 H 2.147359 3.403075 4.557872 4.812996 4.029884 15 H 2.156724 2.724119 4.086685 4.834202 4.543496 16 H 3.481593 4.324187 5.619026 6.172046 5.622066 17 H 3.639735 4.720265 5.668157 5.754162 4.912510 18 H 2.589998 3.458691 4.203325 4.266335 3.598572 19 H 4.037089 4.356151 5.261979 5.817686 5.586233 20 H 2.154177 1.085964 2.155521 3.406533 3.877403 21 H 3.411990 2.150042 1.086805 2.156929 3.399009 22 H 3.417959 3.878349 3.400758 2.157041 1.086945 23 H 2.157117 3.399335 3.870601 3.400723 2.153364 6 7 8 9 10 6 C 0.000000 7 C 2.534897 0.000000 8 C 3.461318 1.548672 0.000000 9 C 4.356533 2.563624 1.548588 0.000000 10 O 5.032303 3.681308 2.417443 1.338403 0.000000 11 N 3.430716 2.565638 1.472970 2.456028 2.587728 12 O 4.861786 2.915748 2.431555 1.210670 2.244295 13 H 3.403802 5.418592 6.195057 6.398280 6.772928 14 H 2.646977 1.096769 2.157355 3.480364 4.526329 15 H 3.364109 1.094130 2.142682 2.677660 3.976341 16 H 4.323265 2.153770 1.098101 2.112390 2.926335 17 H 3.775893 2.993042 2.073723 3.302228 3.457999 18 H 2.687110 2.634208 2.059092 2.926827 3.049566 19 H 4.739731 3.637341 2.253178 1.854558 0.992341 20 H 3.395531 2.737978 3.363970 2.961068 3.853899 21 H 3.868934 4.690563 5.369706 5.054513 5.539459 22 H 2.154934 4.689047 5.494967 6.274303 6.715663 23 H 1.088636 2.731706 3.568151 4.759619 5.422305 11 12 13 14 15 11 N 0.000000 12 O 3.594231 0.000000 13 H 6.102706 6.622759 0.000000 14 H 2.884889 3.899690 5.879214 0.000000 15 H 3.456348 2.561768 5.901182 1.766831 0.000000 16 H 2.080395 2.820861 7.236436 2.394226 2.474776 17 H 1.016722 4.402781 6.711265 2.939200 3.915964 18 H 1.020371 3.976358 5.186507 2.981575 3.636215 19 H 1.872014 2.992981 6.699375 4.321735 4.176083 20 H 4.228856 2.604502 4.303899 3.739991 2.548716 21 H 5.740711 4.901866 2.487734 5.506495 4.791609 22 H 5.128584 6.800215 2.488481 4.712682 5.473411 23 H 3.368145 5.386981 4.299116 2.417444 3.665612 16 17 18 19 20 16 H 0.000000 17 H 2.257638 0.000000 18 H 2.906733 1.640548 0.000000 19 H 2.772793 2.677681 2.385244 0.000000 20 H 4.228930 5.075395 3.971897 4.290270 0.000000 21 H 6.385182 6.580826 5.094975 5.824704 2.476625 22 H 6.387848 5.389077 4.188904 6.340226 4.964312 23 H 4.239625 3.408568 2.732769 4.983569 4.296675 21 22 23 21 H 0.000000 22 H 4.301399 0.000000 23 H 4.957352 2.474532 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 0.806022 0.233010 0.675467 2 6 0 1.063312 -1.121469 0.408713 3 6 0 2.239410 -1.508085 -0.233665 4 6 0 3.179090 -0.550955 -0.624383 5 6 0 2.936472 0.797949 -0.365410 6 6 0 1.758892 1.183714 0.279836 7 6 0 -0.480674 0.665638 1.348312 8 6 0 -1.680350 0.806246 0.379090 9 6 0 -2.210940 -0.574129 -0.080437 10 8 0 -2.668140 -0.578964 -1.338320 11 7 0 -1.460955 1.648022 -0.809574 12 8 0 -2.249914 -1.542667 0.644916 13 1 0 4.095676 -0.855805 -1.122189 14 1 0 -0.328943 1.632220 1.843893 15 1 0 -0.771609 -0.056269 2.117291 16 1 0 -2.513069 1.250291 0.940543 17 1 0 -1.614819 2.631552 -0.602891 18 1 0 -0.497488 1.553054 -1.131862 19 1 0 -2.473945 0.333695 -1.676078 20 1 0 0.333403 -1.868455 0.706305 21 1 0 2.423495 -2.561560 -0.427181 22 1 0 3.664438 1.550517 -0.657228 23 1 0 1.586577 2.236151 0.498499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6804847 0.6177419 0.5492392 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.523160594424 0.440325619431 1.276447649022 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 1.523160594424 0.440325619431 1.276447649022 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 1.523160594424 0.440325619431 1.276447649022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.523160594424 0.440325619431 1.276447649022 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.009369025735 -2.119269321311 0.772356269183 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 2.009369025735 -2.119269321311 0.772356269183 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 2.009369025735 -2.119269321311 0.772356269183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.009369025735 -2.119269321311 0.772356269183 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.231870811333 -2.849867698057 -0.441562602416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 4.231870811333 -2.849867698057 -0.441562602416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 4.231870811333 -2.849867698057 -0.441562602416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.231870811333 -2.849867698057 -0.441562602416 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 6.007608526330 -1.041154987055 -1.179912553866 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 6.007608526330 -1.041154987055 -1.179912553866 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 6.007608526330 -1.041154987055 -1.179912553866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 6.007608526330 -1.041154987055 -1.179912553866 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 5.549128571710 1.507905149897 -0.690523908659 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 5.549128571710 1.507905149897 -0.690523908659 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 5.549128571710 1.507905149897 -0.690523908659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 5.549128571710 1.507905149897 -0.690523908659 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.323824692159 2.236894525978 0.528813632988 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.323824692159 2.236894525978 0.528813632988 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.323824692159 2.236894525978 0.528813632988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.323824692159 2.236894525978 0.528813632988 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -0.908342509971 1.257873434479 2.547940418679 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 C7 Shell 26 SP 3 bf 92 - 95 -0.908342509971 1.257873434479 2.547940418679 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 C7 Shell 27 SP 1 bf 96 - 99 -0.908342509971 1.257873434479 2.547940418679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -0.908342509971 1.257873434479 2.547940418679 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -3.175401846440 1.523583665729 0.716375447615 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 C8 Shell 30 SP 3 bf 107 - 110 -3.175401846440 1.523583665729 0.716375447615 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 C8 Shell 31 SP 1 bf 111 - 114 -3.175401846440 1.523583665729 0.716375447615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -3.175401846440 1.523583665729 0.716375447615 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 -4.178071494423 -1.084946744423 -0.152003891093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 34 SP 3 bf 122 - 125 -4.178071494423 -1.084946744423 -0.152003891093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 35 SP 1 bf 126 - 129 -4.178071494423 -1.084946744423 -0.152003891093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 -4.178071494423 -1.084946744423 -0.152003891093 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 37 S 6 bf 136 - 136 -5.042053667548 -1.094084325150 -2.529057594641 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 38 SP 3 bf 137 - 140 -5.042053667548 -1.094084325150 -2.529057594641 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 39 SP 1 bf 141 - 144 -5.042053667548 -1.094084325150 -2.529057594641 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 40 D 1 bf 145 - 150 -5.042053667548 -1.094084325150 -2.529057594641 0.8000000000D+00 0.1000000000D+01 Atom N11 Shell 41 S 6 bf 151 - 151 -2.760805059409 3.114310721302 -1.529872434460 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 N11 Shell 42 SP 3 bf 152 - 155 -2.760805059409 3.114310721302 -1.529872434460 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 N11 Shell 43 SP 1 bf 156 - 159 -2.760805059409 3.114310721302 -1.529872434460 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N11 Shell 44 D 1 bf 160 - 165 -2.760805059409 3.114310721302 -1.529872434460 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 45 S 6 bf 166 - 166 -4.251720800685 -2.915218280709 1.218714710845 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 O12 Shell 46 SP 3 bf 167 - 170 -4.251720800685 -2.915218280709 1.218714710845 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 O12 Shell 47 SP 1 bf 171 - 174 -4.251720800685 -2.915218280709 1.218714710845 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 48 D 1 bf 175 - 180 -4.251720800685 -2.915218280709 1.218714710845 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 49 S 3 bf 181 - 181 7.739705237138 -1.617237962130 -2.120629257768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 50 S 1 bf 182 - 182 7.739705237138 -1.617237962130 -2.120629257768 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 51 S 3 bf 183 - 183 -0.621612398953 3.084448589202 3.484452077894 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 52 S 1 bf 184 - 184 -0.621612398953 3.084448589202 3.484452077894 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 S 3 bf 185 - 185 -1.458129489056 -0.106332381728 4.001099707096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 54 S 1 bf 186 - 186 -1.458129489056 -0.106332381728 4.001099707096 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 S 3 bf 187 - 187 -4.749012298197 2.362706836504 1.777368975451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 56 S 1 bf 188 - 188 -4.749012298197 2.362706836504 1.777368975451 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 -3.051565381724 4.972913167464 -1.139299727096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 -3.051565381724 4.972913167464 -1.139299727096 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -0.940116551119 2.934845958613 -2.138909783860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 -0.940116551119 2.934845958613 -2.138909783860 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 -4.675079320902 0.630592465274 -3.167328094026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 -4.675079320902 0.630592465274 -3.167328094026 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 0.630039818006 -3.530868942515 1.334723120880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 0.630039818006 -3.530868942515 1.334723120880 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 65 S 3 bf 197 - 197 4.579742317379 -4.840647401408 -0.807254845279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 66 S 1 bf 198 - 198 4.579742317379 -4.840647401408 -0.807254845279 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 67 S 3 bf 199 - 199 6.924785031704 2.930051555529 -1.241980859619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 68 S 1 bf 200 - 200 6.924785031704 2.930051555529 -1.241980859619 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 69 S 3 bf 201 - 201 2.998195972304 4.225712044948 0.942026029198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 70 S 1 bf 202 - 202 2.998195972304 4.225712044948 0.942026029198 0.1612777588D+00 0.1000000000D+01 There are 202 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 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) 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) 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) = -554.792233964 A.U. after 15 cycles Convg = 0.5667D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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= 72 IRICut= 72 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 69 vectors were produced by pass 4. 44 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 394 with in-core refinement. Isotropic polarizability for W= 0.000000 98.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17529 -19.12279 -14.35337 -10.30657 -10.24383 Alpha occ. eigenvalues -- -10.20285 -10.20038 -10.19652 -10.19594 -10.19392 Alpha occ. eigenvalues -- -10.19297 -10.18907 -1.08726 -1.00537 -0.91655 Alpha occ. eigenvalues -- -0.85827 -0.78511 -0.74750 -0.72958 -0.66020 Alpha occ. eigenvalues -- -0.60881 -0.59252 -0.58019 -0.54507 -0.51331 Alpha occ. eigenvalues -- -0.50040 -0.47275 -0.46175 -0.45592 -0.44340 Alpha occ. eigenvalues -- -0.42531 -0.41862 -0.41321 -0.39705 -0.38705 Alpha occ. eigenvalues -- -0.36409 -0.35570 -0.34108 -0.33965 -0.29996 Alpha occ. eigenvalues -- -0.29465 -0.25540 -0.25453 -0.24630 Alpha virt. eigenvalues -- -0.00871 -0.00785 0.01534 0.06635 0.09492 Alpha virt. eigenvalues -- 0.10861 0.12659 0.13625 0.14900 0.15515 Alpha virt. eigenvalues -- 0.16000 0.16681 0.17136 0.18837 0.19245 Alpha virt. eigenvalues -- 0.20662 0.22501 0.23531 0.26955 0.30234 Alpha virt. eigenvalues -- 0.31656 0.33221 0.33959 0.34441 0.39837 Alpha virt. eigenvalues -- 0.45846 0.49633 0.51416 0.53178 0.53912 Alpha virt. eigenvalues -- 0.55117 0.55539 0.57977 0.58723 0.59323 Alpha virt. eigenvalues -- 0.59733 0.60245 0.60915 0.61622 0.63149 Alpha virt. eigenvalues -- 0.64287 0.65295 0.65608 0.69157 0.70296 Alpha virt. eigenvalues -- 0.71464 0.73188 0.74818 0.77582 0.79440 Alpha virt. eigenvalues -- 0.80991 0.82519 0.83099 0.83764 0.84678 Alpha virt. eigenvalues -- 0.85901 0.86454 0.87892 0.89625 0.90488 Alpha virt. eigenvalues -- 0.92302 0.93547 0.94751 0.96008 0.97809 Alpha virt. eigenvalues -- 1.00342 1.00600 1.01865 1.06232 1.07354 Alpha virt. eigenvalues -- 1.10275 1.10863 1.12355 1.15030 1.15292 Alpha virt. eigenvalues -- 1.18691 1.21565 1.25444 1.26786 1.35835 Alpha virt. eigenvalues -- 1.37910 1.40070 1.42493 1.43756 1.44878 Alpha virt. eigenvalues -- 1.47787 1.48002 1.48823 1.50976 1.53306 Alpha virt. eigenvalues -- 1.55929 1.58854 1.62381 1.72628 1.73113 Alpha virt. eigenvalues -- 1.77240 1.79067 1.80820 1.81209 1.83600 Alpha virt. eigenvalues -- 1.84978 1.88757 1.89390 1.90407 1.91607 Alpha virt. eigenvalues -- 1.94684 1.97192 1.97679 1.99954 2.04027 Alpha virt. eigenvalues -- 2.04688 2.05272 2.08348 2.12306 2.13821 Alpha virt. eigenvalues -- 2.14456 2.16639 2.18416 2.21423 2.25907 Alpha virt. eigenvalues -- 2.27352 2.30406 2.33763 2.36513 2.37734 Alpha virt. eigenvalues -- 2.40645 2.45807 2.48750 2.52476 2.57019 Alpha virt. eigenvalues -- 2.57746 2.62123 2.65666 2.66107 2.69049 Alpha virt. eigenvalues -- 2.71732 2.74006 2.74515 2.76438 2.77552 Alpha virt. eigenvalues -- 2.89068 2.90013 3.01300 3.04706 3.11588 Alpha virt. eigenvalues -- 3.40236 3.82094 3.91626 4.08629 4.11492 Alpha virt. eigenvalues -- 4.12700 4.21980 4.30778 4.34691 4.36300 Alpha virt. eigenvalues -- 4.43782 4.62277 4.72245 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17529 -19.12279 -14.35337 -10.30657 -10.24383 1 1 C 1S -0.00001 -0.00001 0.00001 -0.00001 -0.00035 2 2S -0.00002 -0.00006 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0.00085 188 2S 0.00068 0.03308 0.00379 0.00039 0.00053 189 17 H 1S -0.00865 -0.01128 -0.01669 -0.00643 0.00024 190 2S -0.00137 -0.02075 -0.02513 -0.01066 0.00016 191 18 H 1S -0.00274 0.00874 -0.00479 -0.00316 0.00017 192 2S -0.00358 0.00912 -0.00669 -0.00593 0.00026 193 19 H 1S 0.03031 -0.01208 0.00868 -0.03694 -0.00095 194 2S -0.00313 -0.01382 0.00070 -0.04428 -0.00053 195 20 H 1S -0.01510 -0.00888 -0.00072 0.00136 0.00103 196 2S 0.03813 0.03624 -0.02635 0.01432 0.00100 197 21 H 1S 0.00007 -0.00019 -0.00029 -0.00008 -0.00002 198 2S -0.00625 -0.00476 0.00268 -0.00293 -0.00006 199 22 H 1S -0.00155 -0.00050 -0.00060 -0.00033 0.00002 200 2S -0.00423 -0.00112 0.00101 -0.00087 0.00001 201 23 H 1S 0.00337 -0.00086 0.00040 -0.00017 -0.00016 202 2S 0.00705 -0.00176 -0.00503 -0.00166 -0.00016 176 177 178 179 180 176 4YY 0.00264 177 4ZZ -0.00038 0.00194 178 4XY -0.00010 0.00000 0.00148 179 4XZ 0.00023 -0.00007 -0.00100 0.00072 180 4YZ -0.00062 -0.00097 -0.00007 0.00011 0.00141 181 13 H 1S 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-0.00005 -0.00161 0.20533 190 2S -0.00012 -0.00127 -0.00542 0.07221 0.07418 191 18 H 1S 0.00001 0.00000 0.00055 -0.00110 -0.00775 192 2S 0.00028 0.00059 0.00471 -0.00778 -0.01111 193 19 H 1S 0.00000 0.00000 0.00008 0.00000 0.00008 194 2S -0.00014 0.00006 0.00051 -0.00019 -0.00073 195 20 H 1S 0.00028 0.00000 0.00000 0.00000 0.00000 196 2S 0.00268 0.00000 -0.00001 0.00000 0.00000 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00000 0.00000 0.00000 0.00000 199 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 0.00000 0.00000 0.00000 0.00000 201 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00001 202 2S 0.00004 0.00000 -0.00005 0.00001 0.00023 191 192 193 194 195 191 18 H 1S 0.20200 192 2S 0.06594 0.07804 193 19 H 1S -0.00001 0.00003 0.17994 194 2S -0.00049 -0.00114 0.04480 0.05482 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.21467 196 2S 0.00000 0.00001 0.00000 -0.00002 0.09849 197 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 2S 0.00000 0.00000 0.00000 0.00000 -0.00081 199 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 200 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 201 23 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 202 2S 0.00003 0.00040 0.00000 0.00000 0.00000 196 197 198 199 200 196 2S 0.13638 197 21 H 1S -0.00073 0.21707 198 2S -0.00350 0.11062 0.14933 199 22 H 1S 0.00000 0.00000 0.00000 0.21726 200 2S 0.00001 0.00000 -0.00018 0.11263 0.15481 201 23 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00085 202 2S -0.00016 0.00000 0.00002 -0.00084 -0.00402 201 202 201 23 H 1S 0.21761 202 2S 0.11587 0.16872 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.71076 3 2PX 0.70484 4 2PY 0.76202 5 2PZ 0.60182 6 3S 0.47059 7 3PX 0.18842 8 3PY 0.10210 9 3PZ 0.32217 10 4XX -0.00259 11 4YY 0.00035 12 4ZZ -0.01854 13 4XY 0.01208 14 4XZ 0.00549 15 4YZ 0.00800 16 2 C 1S 1.99193 17 2S 0.71034 18 2PX 0.72153 19 2PY 0.75248 20 2PZ 0.60293 21 3S 0.53285 22 3PX 0.25108 23 3PY 0.23382 24 3PZ 0.37771 25 4XX 0.00003 26 4YY 0.00477 27 4ZZ -0.01844 28 4XY 0.01249 29 4XZ 0.00459 30 4YZ 0.00604 31 3 C 1S 1.99190 32 2S 0.71180 33 2PX 0.72058 34 2PY 0.75204 35 2PZ 0.60126 36 3S 0.51910 37 3PX 0.22377 38 3PY 0.22649 39 3PZ 0.37287 40 4XX -0.00433 41 4YY 0.01302 42 4ZZ -0.01871 43 4XY 0.00934 44 4XZ 0.00563 45 4YZ 0.00446 46 4 C 1S 1.99188 47 2S 0.71111 48 2PX 0.71366 49 2PY 0.75890 50 2PZ 0.60340 51 3S 0.51441 52 3PX 0.26479 53 3PY 0.17760 54 3PZ 0.38386 55 4XX 0.00358 56 4YY 0.00065 57 4ZZ -0.01770 58 4XY 0.01046 59 4XZ 0.00540 60 4YZ 0.00696 61 5 C 1S 1.99189 62 2S 0.71095 63 2PX 0.71380 64 2PY 0.75650 65 2PZ 0.60477 66 3S 0.51454 67 3PX 0.24937 68 3PY 0.19661 69 3PZ 0.37870 70 4XX -0.00050 71 4YY 0.00495 72 4ZZ -0.01857 73 4XY 0.01271 74 4XZ 0.00462 75 4YZ 0.00613 76 6 C 1S 1.99197 77 2S 0.70822 78 2PX 0.72298 79 2PY 0.73952 80 2PZ 0.61353 81 3S 0.53671 82 3PX 0.25068 83 3PY 0.23482 84 3PZ 0.39279 85 4XX -0.00395 86 4YY 0.01228 87 4ZZ -0.01863 88 4XY 0.00915 89 4XZ 0.00570 90 4YZ 0.00446 91 7 C 1S 1.99219 92 2S 0.68016 93 2PX 0.68739 94 2PY 0.73076 95 2PZ 0.70212 96 3S 0.60783 97 3PX 0.27938 98 3PY 0.33922 99 3PZ 0.30640 100 4XX -0.00275 101 4YY 0.00548 102 4ZZ -0.00164 103 4XY 0.00519 104 4XZ 0.00995 105 4YZ 0.01075 106 8 C 1S 1.99249 107 2S 0.68620 108 2PX 0.71526 109 2PY 0.68093 110 2PZ 0.66647 111 3S 0.55719 112 3PX 0.28840 113 3PY 0.26796 114 3PZ 0.19928 115 4XX 0.00051 116 4YY -0.00206 117 4ZZ 0.00061 118 4XY 0.00953 119 4XZ 0.01298 120 4YZ 0.01376 121 9 C 1S 1.99207 122 2S 0.72666 123 2PX 0.53497 124 2PY 0.74061 125 2PZ 0.65427 126 3S 0.28664 127 3PX 0.24522 128 3PY 0.08270 129 3PZ 0.03880 130 4XX -0.02469 131 4YY 0.01410 132 4ZZ 0.01689 133 4XY 0.01647 134 4XZ 0.02246 135 4YZ 0.02889 136 10 O 1S 1.99231 137 2S 0.90512 138 2PX 1.04075 139 2PY 0.98458 140 2PZ 0.90539 141 3S 0.98536 142 3PX 0.68334 143 3PY 0.57333 144 3PZ 0.48416 145 4XX -0.00971 146 4YY 0.01452 147 4ZZ 0.00580 148 4XY 0.00322 149 4XZ 0.00564 150 4YZ 0.00536 151 11 N 1S 1.99173 152 2S 0.77742 153 2PX 0.86465 154 2PY 0.78394 155 2PZ 0.86072 156 3S 0.90257 157 3PX 0.56512 158 3PY 0.44121 159 3PZ 0.56602 160 4XX 0.00673 161 4YY 0.01549 162 4ZZ -0.01087 163 4XY 0.00076 164 4XZ 0.00338 165 4YZ 0.00589 166 12 O 1S 1.99244 167 2S 0.90103 168 2PX 0.90084 169 2PY 0.97069 170 2PZ 1.00856 171 3S 1.05244 172 3PX 0.58435 173 3PY 0.50000 174 3PZ 0.57376 175 4XX -0.01104 176 4YY -0.00533 177 4ZZ -0.00982 178 4XY 0.00651 179 4XZ 0.00348 180 4YZ 0.00858 181 13 H 1S 0.53310 182 2S 0.33434 183 14 H 1S 0.53145 184 2S 0.32935 185 15 H 1S 0.52411 186 2S 0.29149 187 16 H 1S 0.52933 188 2S 0.29418 189 17 H 1S 0.50707 190 2S 0.17124 191 18 H 1S 0.50088 192 2S 0.16722 193 19 H 1S 0.44517 194 2S 0.12054 195 20 H 1S 0.52779 196 2S 0.30356 197 21 H 1S 0.53277 198 2S 0.32966 199 22 H 1S 0.53326 200 2S 0.33572 201 23 H 1S 0.53383 202 2S 0.34693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.683709 0.548526 -0.023303 -0.034439 -0.022264 0.532810 2 C 0.548526 4.981911 0.511711 -0.034411 -0.046416 -0.044990 3 C -0.023303 0.511711 4.883865 0.544790 -0.025708 -0.047784 4 C -0.034439 -0.034411 0.544790 4.852869 0.552233 -0.035806 5 C -0.022264 -0.046416 -0.025708 0.552233 4.869411 0.519272 6 C 0.532810 -0.044990 -0.047784 -0.035806 0.519272 5.000855 7 C 0.357737 -0.056241 0.006832 0.000334 0.006687 -0.057142 8 C -0.033006 -0.007060 -0.000174 0.000026 -0.000059 -0.003035 9 C -0.005959 0.005617 -0.000029 -0.000005 -0.000001 -0.000016 10 O 0.000225 -0.000242 -0.000007 0.000000 0.000000 0.000003 11 N -0.012464 -0.000296 0.000032 0.000018 -0.000149 0.000042 12 O -0.004566 -0.001485 0.000178 0.000000 0.000000 -0.000058 13 H 0.000643 0.004610 -0.042645 0.359845 -0.043326 0.004810 14 H -0.035964 0.004774 -0.000186 0.000006 0.000181 -0.005784 15 H -0.024770 -0.005318 0.000123 0.000010 -0.000167 0.003588 16 H 0.004298 0.000081 0.000004 0.000000 0.000002 -0.000103 17 H -0.000275 -0.000016 -0.000002 0.000000 0.000007 0.000442 18 H 0.011247 0.000292 -0.000168 -0.000115 0.000382 0.013507 19 H 0.000141 -0.000002 -0.000002 0.000000 0.000001 -0.000026 20 H -0.041073 0.353654 -0.040754 0.004424 0.000315 0.005562 21 H 0.003649 -0.037530 0.357538 -0.043379 0.004541 0.000871 22 H 0.003864 0.000713 0.004623 -0.042356 0.356876 -0.040439 23 H -0.049173 0.006257 0.000283 0.004923 -0.045356 0.353660 7 8 9 10 11 12 1 C 0.357737 -0.033006 -0.005959 0.000225 -0.012464 -0.004566 2 C -0.056241 -0.007060 0.005617 -0.000242 -0.000296 -0.001485 3 C 0.006832 -0.000174 -0.000029 -0.000007 0.000032 0.000178 4 C 0.000334 0.000026 -0.000005 0.000000 0.000018 0.000000 5 C 0.006687 -0.000059 -0.000001 0.000000 -0.000149 0.000000 6 C -0.057142 -0.003035 -0.000016 0.000003 0.000042 -0.000058 7 C 5.212419 0.321807 -0.040945 0.001942 -0.055394 0.003640 8 C 0.321807 5.251756 0.287629 -0.103543 0.245468 -0.091144 9 C -0.040945 0.287629 4.364616 0.307853 -0.047803 0.563705 10 O 0.001942 -0.103543 0.307853 8.248517 -0.025442 -0.067246 11 N -0.055394 0.245468 -0.047803 -0.025442 7.031600 0.001960 12 O 0.003640 -0.091144 0.563705 -0.067246 0.001960 8.046757 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.352894 -0.034821 0.004412 -0.000060 -0.000444 0.000228 15 H 0.350632 -0.034842 -0.002590 0.000298 0.004631 0.010260 16 H -0.030142 0.360779 -0.031318 0.000739 -0.039274 -0.000003 17 H 0.001315 -0.024977 0.004157 0.000432 0.308975 -0.000071 18 H -0.007465 -0.039302 -0.000186 0.000926 0.299764 0.000004 19 H 0.001631 -0.005666 -0.034406 0.214874 0.063093 0.003695 20 H -0.007928 -0.000565 0.001269 -0.000089 0.000007 0.010631 21 H -0.000181 0.000000 0.000004 0.000000 0.000000 -0.000004 22 H -0.000175 0.000000 0.000000 0.000000 -0.000002 0.000000 23 H -0.009845 0.000247 0.000032 0.000000 0.000436 0.000000 13 14 15 16 17 18 1 C 0.000643 -0.035964 -0.024770 0.004298 -0.000275 0.011247 2 C 0.004610 0.004774 -0.005318 0.000081 -0.000016 0.000292 3 C -0.042645 -0.000186 0.000123 0.000004 -0.000002 -0.000168 4 C 0.359845 0.000006 0.000010 0.000000 0.000000 -0.000115 5 C -0.043326 0.000181 -0.000167 0.000002 0.000007 0.000382 6 C 0.004810 -0.005784 0.003588 -0.000103 0.000442 0.013507 7 C 0.000007 0.352894 0.350632 -0.030142 0.001315 -0.007465 8 C 0.000000 -0.034821 -0.034842 0.360779 -0.024977 -0.039302 9 C 0.000000 0.004412 -0.002590 -0.031318 0.004157 -0.000186 10 O 0.000000 -0.000060 0.000298 0.000739 0.000432 0.000926 11 N 0.000000 -0.000444 0.004631 -0.039274 0.308975 0.299764 12 O 0.000000 0.000228 0.010260 -0.000003 -0.000071 0.000004 13 H 0.594875 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.603583 -0.030276 -0.005623 0.001198 0.000029 15 H 0.000000 -0.030276 0.541241 -0.000434 -0.000131 0.000301 16 H 0.000000 -0.005623 -0.000434 0.566412 -0.008353 0.005856 17 H 0.000000 0.001198 -0.000131 -0.008353 0.423938 -0.027733 18 H 0.000000 0.000029 0.000301 0.005856 -0.027733 0.411913 19 H 0.000000 -0.000041 -0.000146 0.000653 -0.000833 -0.001598 20 H -0.000156 0.000105 0.003144 -0.000015 -0.000001 0.000012 21 H -0.005486 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005556 -0.000009 0.000002 0.000000 0.000000 -0.000010 23 H -0.000182 0.006601 0.000049 -0.000049 0.000240 0.000443 19 20 21 22 23 1 C 0.000141 -0.041073 0.003649 0.003864 -0.049173 2 C -0.000002 0.353654 -0.037530 0.000713 0.006257 3 C -0.000002 -0.040754 0.357538 0.004623 0.000283 4 C 0.000000 0.004424 -0.043379 -0.042356 0.004923 5 C 0.000001 0.000315 0.004541 0.356876 -0.045356 6 C -0.000026 0.005562 0.000871 -0.040439 0.353660 7 C 0.001631 -0.007928 -0.000181 -0.000175 -0.009845 8 C -0.005666 -0.000565 0.000000 0.000000 0.000247 9 C -0.034406 0.001269 0.000004 0.000000 0.000032 10 O 0.214874 -0.000089 0.000000 0.000000 0.000000 11 N 0.063093 0.000007 0.000000 -0.000002 0.000436 12 O 0.003695 0.010631 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000156 -0.005486 -0.005556 -0.000182 14 H -0.000041 0.000105 0.000003 -0.000009 0.006601 15 H -0.000146 0.003144 -0.000004 0.000002 0.000049 16 H 0.000653 -0.000015 0.000000 0.000000 -0.000049 17 H -0.000833 -0.000001 0.000000 0.000000 0.000240 18 H -0.001598 0.000012 -0.000001 -0.000010 0.000443 19 H 0.324371 -0.000023 0.000000 0.000000 -0.000001 20 H -0.000023 0.548037 -0.005055 0.000015 -0.000164 21 H 0.000000 -0.005055 0.587634 -0.000184 0.000018 22 H 0.000000 0.000015 -0.000184 0.597340 -0.005722 23 H -0.000001 -0.000164 0.000018 -0.005722 0.618066 Mulliken atomic charges: 1 1 C 0.140409 2 C -0.184140 3 C -0.129219 4 C -0.128968 5 C -0.126460 6 C -0.200238 7 C -0.352419 8 C -0.089514 9 C 0.623963 10 O -0.579178 11 N -0.774757 12 O -0.476480 13 H 0.132564 14 H 0.139196 15 H 0.184400 16 H 0.176491 17 H 0.321689 18 H 0.331902 19 H 0.434286 20 H 0.168649 21 H 0.137567 22 H 0.131021 23 H 0.119239 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140409 2 C -0.015491 3 C 0.008348 4 C 0.003596 5 C 0.004560 6 C -0.081000 7 C -0.028823 8 C 0.086976 9 C 0.623963 10 O -0.144892 11 N -0.121166 12 O -0.476480 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.023327 2 C -0.070280 3 C 0.012844 4 C -0.027098 5 C -0.001575 6 C -0.058773 7 C 0.086291 8 C 0.232384 9 C 0.976983 10 O -0.735087 11 N -0.503803 12 O -0.700723 13 H 0.016213 14 H -0.045178 15 H 0.003475 16 H -0.040101 17 H 0.142231 18 H 0.180354 19 H 0.401456 20 H 0.066666 21 H 0.016028 22 H 0.011567 23 H 0.012798 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023327 2 C -0.003614 3 C 0.028873 4 C -0.010885 5 C 0.009992 6 C -0.045975 7 C 0.044589 8 C 0.192283 9 C 0.976983 10 O -0.333631 11 N -0.181219 12 O -0.700723 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2158.4027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0209 Y= 4.5383 Z= -0.2295 Tot= 4.9732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4719 YY= -65.8586 ZZ= -71.4821 XY= -10.3292 XZ= -3.6875 YZ= 0.7242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5344 YY= 4.0790 ZZ= -1.5446 XY= -10.3292 XZ= -3.6875 YZ= 0.7242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1519 YYY= 16.1690 ZZZ= -4.3004 XYY= 4.7450 XXY= 22.5502 XXZ= -9.2665 XZZ= -8.8031 YZZ= 3.4057 YYZ= -4.2903 XYZ= -0.0522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1842.2312 YYYY= -538.7294 ZZZZ= -322.7702 XXXY= -47.5706 XXXZ= -51.7532 YYYX= -33.6157 YYYZ= -1.3605 ZZZX= 10.7487 ZZZY= -6.9655 XXYY= -409.1953 XXZZ= -380.1055 YYZZ= -159.4154 XXYZ= 4.9820 YYXZ= -0.5779 ZZXY= -5.9045 N-N= 6.868332589244D+02 E-N=-2.665414846466D+03 KE= 5.496164502726D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17529 29.02521 2 (A)--O -19.12279 29.02612 3 (A)--O -14.35337 21.95821 4 (A)--O -10.30657 15.88679 5 (A)--O -10.24383 15.88926 6 (A)--O -10.20285 15.88198 7 (A)--O -10.20038 15.88491 8 (A)--O -10.19652 15.87564 9 (A)--O -10.19594 15.88470 10 (A)--O -10.19392 15.87864 11 (A)--O -10.19297 15.88298 12 (A)--O -10.18907 15.88136 13 (A)--O -1.08726 2.48533 14 (A)--O -1.00537 2.76928 15 (A)--O -0.91655 1.77135 16 (A)--O -0.85827 1.49816 17 (A)--O -0.78511 1.53865 18 (A)--O -0.74750 1.59498 19 (A)--O -0.72958 1.62333 20 (A)--O -0.66020 1.58267 21 (A)--O -0.60881 1.43149 22 (A)--O -0.59252 1.74438 23 (A)--O -0.58019 1.76262 24 (A)--O -0.54507 1.19683 25 (A)--O -0.51331 1.06495 26 (A)--O -0.50040 1.51356 27 (A)--O -0.47275 1.47254 28 (A)--O -0.46175 1.36860 29 (A)--O -0.45592 1.43109 30 (A)--O -0.44340 1.50996 31 (A)--O -0.42531 1.55432 32 (A)--O -0.41862 1.86466 33 (A)--O -0.41321 1.46281 34 (A)--O -0.39705 1.49060 35 (A)--O -0.38705 1.46977 36 (A)--O -0.36409 1.25055 37 (A)--O -0.35570 1.63761 38 (A)--O -0.34108 1.47516 39 (A)--O -0.33965 1.52969 40 (A)--O -0.29996 2.33440 41 (A)--O -0.29465 1.80829 42 (A)--O -0.25540 1.91564 43 (A)--O -0.25453 1.19970 44 (A)--O -0.24630 1.49947 45 (A)--V -0.00871 1.38208 46 (A)--V -0.00785 1.35970 47 (A)--V 0.01534 1.89787 48 (A)--V 0.06635 1.25938 49 (A)--V 0.09492 1.02955 50 (A)--V 0.10861 1.17548 51 (A)--V 0.12659 1.07119 52 (A)--V 0.13625 1.22687 53 (A)--V 0.14900 1.52237 54 (A)--V 0.15515 1.32666 55 (A)--V 0.16000 1.16790 56 (A)--V 0.16681 1.19327 57 (A)--V 0.17136 1.39832 58 (A)--V 0.18837 1.24200 59 (A)--V 0.19245 1.47366 60 (A)--V 0.20662 1.63833 61 (A)--V 0.22501 2.20730 62 (A)--V 0.23531 1.77357 63 (A)--V 0.26955 2.04934 64 (A)--V 0.30234 1.49955 65 (A)--V 0.31656 1.52093 66 (A)--V 0.33221 2.07392 67 (A)--V 0.33959 1.81222 68 (A)--V 0.34441 2.01838 69 (A)--V 0.39837 2.05725 70 (A)--V 0.45846 1.68704 71 (A)--V 0.49633 2.01361 72 (A)--V 0.51416 2.22675 73 (A)--V 0.53178 2.01174 74 (A)--V 0.53912 2.17535 75 (A)--V 0.55117 2.30635 76 (A)--V 0.55539 2.16198 77 (A)--V 0.57977 2.16678 78 (A)--V 0.58723 2.33248 79 (A)--V 0.59323 1.89779 80 (A)--V 0.59733 2.14840 81 (A)--V 0.60245 2.16194 82 (A)--V 0.60915 2.21216 83 (A)--V 0.61622 2.06366 84 (A)--V 0.63149 2.57490 85 (A)--V 0.64287 2.27033 86 (A)--V 0.65295 2.35660 87 (A)--V 0.65608 2.37613 88 (A)--V 0.69157 2.59526 89 (A)--V 0.70296 2.45101 90 (A)--V 0.71464 2.45592 91 (A)--V 0.73188 2.40914 92 (A)--V 0.74818 2.61151 93 (A)--V 0.77582 2.46112 94 (A)--V 0.79440 2.63303 95 (A)--V 0.80991 2.65211 96 (A)--V 0.82519 2.79548 97 (A)--V 0.83099 2.74449 98 (A)--V 0.83764 2.78779 99 (A)--V 0.84678 2.58753 100 (A)--V 0.85901 2.62968 101 (A)--V 0.86454 2.44269 102 (A)--V 0.87892 2.72683 103 (A)--V 0.89625 2.58380 104 (A)--V 0.90488 2.67960 105 (A)--V 0.92302 2.66578 106 (A)--V 0.93547 2.62829 107 (A)--V 0.94751 2.74563 108 (A)--V 0.96008 2.55162 109 (A)--V 0.97809 2.57692 110 (A)--V 1.00342 2.65924 111 (A)--V 1.00600 2.84161 112 (A)--V 1.01865 2.85919 113 (A)--V 1.06232 2.47794 114 (A)--V 1.07354 2.80768 115 (A)--V 1.10275 2.60239 116 (A)--V 1.10863 2.65184 117 (A)--V 1.12355 2.53762 118 (A)--V 1.15030 2.65496 119 (A)--V 1.15292 2.62098 120 (A)--V 1.18691 2.72920 121 (A)--V 1.21565 2.52612 122 (A)--V 1.25444 2.49300 123 (A)--V 1.26786 2.53848 124 (A)--V 1.35835 2.72255 125 (A)--V 1.37910 2.59345 126 (A)--V 1.40070 2.55431 127 (A)--V 1.42493 2.55922 128 (A)--V 1.43756 2.60042 129 (A)--V 1.44878 2.66090 130 (A)--V 1.47787 2.65942 131 (A)--V 1.48002 2.65272 132 (A)--V 1.48823 2.67403 133 (A)--V 1.50976 2.69070 134 (A)--V 1.53306 2.75251 135 (A)--V 1.55929 2.78776 136 (A)--V 1.58854 2.82561 137 (A)--V 1.62381 2.87198 138 (A)--V 1.72628 2.87129 139 (A)--V 1.73113 3.19421 140 (A)--V 1.77240 3.13619 141 (A)--V 1.79067 2.97803 142 (A)--V 1.80820 3.17709 143 (A)--V 1.81209 3.27774 144 (A)--V 1.83600 3.35259 145 (A)--V 1.84978 3.17964 146 (A)--V 1.88757 3.15641 147 (A)--V 1.89390 3.16173 148 (A)--V 1.90407 3.26075 149 (A)--V 1.91607 3.33567 150 (A)--V 1.94684 3.24178 151 (A)--V 1.97192 3.43966 152 (A)--V 1.97679 3.27904 153 (A)--V 1.99954 3.36897 154 (A)--V 2.04027 3.37715 155 (A)--V 2.04688 3.50870 156 (A)--V 2.05272 3.57740 157 (A)--V 2.08348 3.58840 158 (A)--V 2.12306 3.58672 159 (A)--V 2.13821 3.38310 160 (A)--V 2.14456 3.51312 161 (A)--V 2.16639 3.52581 162 (A)--V 2.18416 3.49475 163 (A)--V 2.21423 3.45159 164 (A)--V 2.25907 3.62086 165 (A)--V 2.27352 3.58676 166 (A)--V 2.30406 3.56407 167 (A)--V 2.33763 3.70330 168 (A)--V 2.36513 3.79866 169 (A)--V 2.37734 3.73567 170 (A)--V 2.40645 3.79417 171 (A)--V 2.45807 3.93989 172 (A)--V 2.48750 3.82983 173 (A)--V 2.52476 3.99611 174 (A)--V 2.57019 4.18679 175 (A)--V 2.57746 4.02158 176 (A)--V 2.62123 4.10540 177 (A)--V 2.65666 4.10360 178 (A)--V 2.66107 4.13664 179 (A)--V 2.69049 4.21462 180 (A)--V 2.71732 4.33066 181 (A)--V 2.74006 4.53965 182 (A)--V 2.74515 4.53037 183 (A)--V 2.76438 4.56849 184 (A)--V 2.77552 4.80566 185 (A)--V 2.89068 4.49790 186 (A)--V 2.90013 4.66184 187 (A)--V 3.01300 5.13318 188 (A)--V 3.04706 4.96374 189 (A)--V 3.11588 4.74568 190 (A)--V 3.40236 5.24646 191 (A)--V 3.82094 10.10867 192 (A)--V 3.91626 10.50291 193 (A)--V 4.08629 10.19839 194 (A)--V 4.11492 10.22610 195 (A)--V 4.12700 10.21452 196 (A)--V 4.21980 10.24289 197 (A)--V 4.30778 10.74629 198 (A)--V 4.34691 10.31410 199 (A)--V 4.36300 10.97971 200 (A)--V 4.43782 10.31263 201 (A)--V 4.62277 10.67898 202 (A)--V 4.72245 10.58982 Total kinetic energy from orbitals= 5.496164502726D+02 Exact polarizability: 114.403 -1.568 108.416 -17.111 0.963 72.455 Approx polarizability: 161.041 2.068 183.694 -32.480 -2.810 117.889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001525 -0.000000763 -0.000000646 2 6 0.000000011 0.000001556 0.000002364 3 6 -0.000002030 0.000000935 0.000000794 4 6 -0.000003618 0.000001770 0.000000468 5 6 -0.000002138 0.000000066 -0.000001199 6 6 -0.000001525 -0.000001049 -0.000000956 7 6 0.000003179 0.000002627 0.000001456 8 6 -0.000000295 -0.000000370 -0.000005194 9 6 0.000001709 -0.000000206 0.000000332 10 8 0.000003849 0.000001967 0.000000674 11 7 0.000004769 -0.000001311 0.000001101 12 8 0.000002719 -0.000000701 0.000000548 13 1 -0.000003683 0.000001860 0.000000468 14 1 0.000000018 -0.000001710 -0.000000121 15 1 0.000000714 0.000000213 -0.000000807 16 1 0.000002097 -0.000000865 0.000001250 17 1 0.000001468 -0.000004812 -0.000003242 18 1 -0.000001322 -0.000001019 0.000000734 19 1 0.000003154 -0.000001400 0.000001528 20 1 -0.000000177 0.000001865 0.000000650 21 1 -0.000001809 0.000002992 0.000001367 22 1 -0.000003714 -0.000000374 -0.000000808 23 1 -0.000001850 -0.000001271 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005194 RMS 0.000001963 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000001( 24) -0.000001( 47) 2 C 0.000000( 2) 0.000002( 25) 0.000002( 48) 3 C -0.000002( 3) 0.000001( 26) 0.000001( 49) 4 C -0.000004( 4) 0.000002( 27) 0.000000( 50) 5 C -0.000002( 5) 0.000000( 28) -0.000001( 51) 6 C -0.000002( 6) -0.000001( 29) -0.000001( 52) 7 C 0.000003( 7) 0.000003( 30) 0.000001( 53) 8 C 0.000000( 8) 0.000000( 31) -0.000005( 54) 9 C 0.000002( 9) 0.000000( 32) 0.000000( 55) 10 O 0.000004( 10) 0.000002( 33) 0.000001( 56) 11 N 0.000005( 11) -0.000001( 34) 0.000001( 57) 12 O 0.000003( 12) -0.000001( 35) 0.000001( 58) 13 H -0.000004( 13) 0.000002( 36) 0.000000( 59) 14 H 0.000000( 14) -0.000002( 37) 0.000000( 60) 15 H 0.000001( 15) 0.000000( 38) -0.000001( 61) 16 H 0.000002( 16) -0.000001( 39) 0.000001( 62) 17 H 0.000001( 17) -0.000005( 40) -0.000003( 63) 18 H -0.000001( 18) -0.000001( 41) 0.000001( 64) 19 H 0.000003( 19) -0.000001( 42) 0.000002( 65) 20 H 0.000000( 20) 0.000002( 43) 0.000001( 66) 21 H -0.000002( 21) 0.000003( 44) 0.000001( 67) 22 H -0.000004( 22) 0.000000( 45) -0.000001( 68) 23 H -0.000002( 23) -0.000001( 46) -0.000001( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000005194 RMS 0.000001963 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 The nuclear repulsion energy is now 686.8332589244 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) = -554.790935813 A.U. after 10 cycles Convg = 0.7647D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. Inv2: IOpt= 1 Iter= 1 AM= 7.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 98.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16930 -19.11744 -14.35005 -10.30134 -10.24033 Alpha occ. eigenvalues -- -10.20704 -10.20301 -10.20154 -10.20092 -10.20016 Alpha occ. eigenvalues -- -10.19906 -10.19364 -1.08146 -0.99982 -0.91349 Alpha occ. eigenvalues -- -0.86339 -0.78744 -0.75317 -0.73065 -0.66003 Alpha occ. eigenvalues -- -0.61430 -0.59432 -0.57688 -0.54269 -0.51788 Alpha occ. eigenvalues -- -0.49746 -0.47337 -0.46492 -0.45800 -0.44096 Alpha occ. eigenvalues -- -0.42944 -0.41601 -0.41433 -0.39677 -0.38673 Alpha occ. eigenvalues -- -0.36754 -0.35575 -0.34368 -0.34242 -0.29427 Alpha occ. eigenvalues -- -0.29110 -0.26025 -0.25608 -0.24566 Alpha virt. eigenvalues -- -0.01384 -0.01300 0.01987 0.06791 0.08895 Alpha virt. eigenvalues -- 0.10995 0.12392 0.13776 0.14887 0.15063 Alpha virt. eigenvalues -- 0.15496 0.16624 0.17267 0.18332 0.19045 Alpha virt. eigenvalues -- 0.20686 0.22697 0.23497 0.27002 0.29567 Alpha virt. eigenvalues -- 0.31169 0.33149 0.33518 0.34682 0.40112 Alpha virt. eigenvalues -- 0.45618 0.49608 0.51200 0.52686 0.53514 Alpha virt. eigenvalues -- 0.54730 0.55284 0.57756 0.58322 0.58960 Alpha virt. eigenvalues -- 0.59467 0.60204 0.60330 0.61065 0.63155 Alpha virt. eigenvalues -- 0.63990 0.65136 0.65523 0.69479 0.70255 Alpha virt. eigenvalues -- 0.71833 0.73124 0.75152 0.77602 0.79617 Alpha virt. eigenvalues -- 0.80848 0.82215 0.82802 0.83164 0.84341 Alpha virt. eigenvalues -- 0.85820 0.86572 0.88150 0.89324 0.90678 Alpha virt. eigenvalues -- 0.91973 0.93121 0.94743 0.95958 0.97456 Alpha virt. eigenvalues -- 1.00295 1.00963 1.02071 1.06352 1.07793 Alpha virt. eigenvalues -- 1.10264 1.10792 1.12157 1.14768 1.15253 Alpha virt. eigenvalues -- 1.18675 1.21469 1.25113 1.26546 1.36108 Alpha virt. eigenvalues -- 1.38031 1.39994 1.42202 1.43379 1.44673 Alpha virt. eigenvalues -- 1.47305 1.47926 1.48281 1.50428 1.53645 Alpha virt. eigenvalues -- 1.56086 1.59041 1.62590 1.73024 1.73445 Alpha virt. eigenvalues -- 1.77634 1.79241 1.80474 1.81077 1.83928 Alpha virt. eigenvalues -- 1.85096 1.88355 1.89312 1.90584 1.91194 Alpha virt. eigenvalues -- 1.94632 1.96778 1.98031 2.00029 2.04176 Alpha virt. eigenvalues -- 2.04643 2.05194 2.08273 2.12466 2.13342 Alpha virt. eigenvalues -- 2.13949 2.16266 2.18538 2.20971 2.26000 Alpha virt. eigenvalues -- 2.26927 2.29878 2.33628 2.36546 2.37686 Alpha virt. eigenvalues -- 2.40854 2.46037 2.49155 2.52682 2.56730 Alpha virt. eigenvalues -- 2.57239 2.62210 2.65435 2.66180 2.69390 Alpha virt. eigenvalues -- 2.71182 2.73500 2.74021 2.75970 2.77999 Alpha virt. eigenvalues -- 2.88795 2.90420 3.01742 3.04298 3.12097 Alpha virt. eigenvalues -- 3.39680 3.82472 3.92173 4.08035 4.11136 Alpha virt. eigenvalues -- 4.12309 4.21904 4.30863 4.34319 4.36519 Alpha virt. eigenvalues -- 4.43527 4.62482 4.71883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682954 0.548064 -0.023582 -0.034416 -0.022188 0.533293 2 C 0.548064 4.981674 0.510924 -0.034459 -0.046387 -0.045856 3 C -0.023582 0.510924 4.885994 0.544680 -0.025480 -0.047693 4 C -0.034416 -0.034459 0.544680 4.857534 0.552253 -0.035699 5 C -0.022188 -0.046387 -0.025480 0.552253 4.873522 0.518668 6 C 0.533293 -0.045856 -0.047693 -0.035699 0.518668 5.000988 7 C 0.357920 -0.055542 0.006752 0.000368 0.006636 -0.056656 8 C -0.032269 -0.007165 -0.000187 0.000026 -0.000062 -0.002959 9 C -0.006304 0.005561 -0.000022 -0.000005 0.000000 -0.000016 10 O 0.000231 -0.000235 -0.000007 0.000000 0.000000 0.000003 11 N -0.012388 -0.000304 0.000032 0.000017 -0.000148 0.000232 12 O -0.004634 -0.001459 0.000183 0.000000 0.000000 -0.000059 13 H 0.000629 0.004699 -0.043503 0.358288 -0.044818 0.004903 14 H -0.036813 0.004844 -0.000188 0.000005 0.000199 -0.005982 15 H -0.025187 -0.005380 0.000134 0.000009 -0.000167 0.003601 16 H 0.004269 0.000079 0.000004 0.000000 0.000002 -0.000099 17 H -0.000308 -0.000017 -0.000002 0.000000 0.000007 0.000438 18 H 0.010671 0.000308 -0.000156 -0.000110 0.000377 0.013105 19 H 0.000141 -0.000004 -0.000002 0.000000 0.000001 -0.000027 20 H -0.040074 0.353366 -0.040502 0.004383 0.000331 0.005521 21 H 0.003651 -0.036864 0.357057 -0.044576 0.004566 0.000873 22 H 0.003922 0.000702 0.004702 -0.043939 0.355480 -0.040708 23 H -0.047830 0.006306 0.000286 0.004920 -0.046327 0.353485 7 8 9 10 11 12 1 C 0.357920 -0.032269 -0.006304 0.000231 -0.012388 -0.004634 2 C -0.055542 -0.007165 0.005561 -0.000235 -0.000304 -0.001459 3 C 0.006752 -0.000187 -0.000022 -0.000007 0.000032 0.000183 4 C 0.000368 0.000026 -0.000005 0.000000 0.000017 0.000000 5 C 0.006636 -0.000062 0.000000 0.000000 -0.000148 0.000000 6 C -0.056656 -0.002959 -0.000016 0.000003 0.000232 -0.000059 7 C 5.212348 0.321033 -0.040652 0.001993 -0.055325 0.003810 8 C 0.321033 5.251840 0.285949 -0.103414 0.245507 -0.091343 9 C -0.040652 0.285949 4.362547 0.309295 -0.047529 0.563215 10 O 0.001993 -0.103414 0.309295 8.242217 -0.024999 -0.067382 11 N -0.055325 0.245507 -0.047529 -0.024999 7.029122 0.001961 12 O 0.003810 -0.091343 0.563215 -0.067382 0.001961 8.045562 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.353108 -0.034419 0.004348 -0.000060 -0.000403 0.000233 15 H 0.350780 -0.033994 -0.002487 0.000303 0.004626 0.010512 16 H -0.030313 0.362982 -0.030459 0.000680 -0.038501 -0.000010 17 H 0.001326 -0.024991 0.004130 0.000429 0.309505 -0.000071 18 H -0.007897 -0.039357 -0.000113 0.000957 0.299814 0.000004 19 H 0.001608 -0.005806 -0.033686 0.215800 0.061398 0.003691 20 H -0.007672 -0.000600 0.001279 -0.000093 0.000004 0.011112 21 H -0.000180 0.000000 0.000004 0.000000 0.000000 -0.000004 22 H -0.000177 0.000001 0.000000 0.000000 -0.000002 0.000000 23 H -0.009721 0.000259 0.000032 0.000000 0.000461 0.000000 13 14 15 16 17 18 1 C 0.000629 -0.036813 -0.025187 0.004269 -0.000308 0.010671 2 C 0.004699 0.004844 -0.005380 0.000079 -0.000017 0.000308 3 C -0.043503 -0.000188 0.000134 0.000004 -0.000002 -0.000156 4 C 0.358288 0.000005 0.000009 0.000000 0.000000 -0.000110 5 C -0.044818 0.000199 -0.000167 0.000002 0.000007 0.000377 6 C 0.004903 -0.005982 0.003601 -0.000099 0.000438 0.013105 7 C 0.000007 0.353108 0.350780 -0.030313 0.001326 -0.007897 8 C 0.000000 -0.034419 -0.033994 0.362982 -0.024991 -0.039357 9 C 0.000000 0.004348 -0.002487 -0.030459 0.004130 -0.000113 10 O 0.000000 -0.000060 0.000303 0.000680 0.000429 0.000957 11 N 0.000000 -0.000403 0.004626 -0.038501 0.309505 0.299814 12 O 0.000000 0.000233 0.010512 -0.000010 -0.000071 0.000004 13 H 0.609529 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.604190 -0.030192 -0.005588 0.001193 0.000017 15 H 0.000000 -0.030192 0.537820 -0.000513 -0.000132 0.000290 16 H 0.000000 -0.005588 -0.000513 0.554714 -0.008250 0.005797 17 H 0.000000 0.001193 -0.000132 -0.008250 0.421968 -0.028049 18 H 0.000000 0.000017 0.000290 0.005797 -0.028049 0.417655 19 H 0.000000 -0.000040 -0.000145 0.000614 -0.000746 -0.001617 20 H -0.000158 0.000111 0.003069 -0.000013 -0.000001 0.000013 21 H -0.005626 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005766 -0.000009 0.000003 0.000000 0.000000 -0.000011 23 H -0.000185 0.006564 0.000045 -0.000048 0.000240 0.000428 19 20 21 22 23 1 C 0.000141 -0.040074 0.003651 0.003922 -0.047830 2 C -0.000004 0.353366 -0.036864 0.000702 0.006306 3 C -0.000002 -0.040502 0.357057 0.004702 0.000286 4 C 0.000000 0.004383 -0.044576 -0.043939 0.004920 5 C 0.000001 0.000331 0.004566 0.355480 -0.046327 6 C -0.000027 0.005521 0.000873 -0.040708 0.353485 7 C 0.001608 -0.007672 -0.000180 -0.000177 -0.009721 8 C -0.005806 -0.000600 0.000000 0.000001 0.000259 9 C -0.033686 0.001279 0.000004 0.000000 0.000032 10 O 0.215800 -0.000093 0.000000 0.000000 0.000000 11 N 0.061398 0.000004 0.000000 -0.000002 0.000461 12 O 0.003691 0.011112 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000158 -0.005626 -0.005766 -0.000185 14 H -0.000040 0.000111 0.000003 -0.000009 0.006564 15 H -0.000145 0.003069 -0.000004 0.000003 0.000045 16 H 0.000614 -0.000013 0.000000 0.000000 -0.000048 17 H -0.000746 -0.000001 0.000000 0.000000 0.000240 18 H -0.001617 0.000013 -0.000001 -0.000011 0.000428 19 H 0.322643 -0.000024 0.000000 0.000000 -0.000001 20 H -0.000024 0.541136 -0.005029 0.000015 -0.000162 21 H 0.000000 -0.005029 0.591544 -0.000188 0.000018 22 H 0.000000 0.000015 -0.000188 0.609307 -0.005798 23 H -0.000001 -0.000162 0.000018 -0.005798 0.617273 Mulliken atomic charges: 1 1 C 0.140248 2 C -0.182855 3 C -0.129426 4 C -0.129277 5 C -0.126463 6 C -0.199357 7 C -0.353553 8 C -0.091032 9 C 0.624912 10 O -0.575718 11 N -0.773080 12 O -0.475323 13 H 0.122001 14 H 0.138882 15 H 0.187009 16 H 0.184653 17 H 0.323331 18 H 0.327875 19 H 0.436203 20 H 0.173988 21 H 0.134758 22 H 0.122468 23 H 0.119756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140248 2 C -0.008867 3 C 0.005332 4 C -0.007276 5 C -0.003995 6 C -0.079601 7 C -0.027662 8 C 0.093621 9 C 0.624912 10 O -0.139515 11 N -0.121875 12 O -0.475323 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.033019 2 C -0.071080 3 C 0.013958 4 C -0.030718 5 C -0.001214 6 C -0.059727 7 C 0.076950 8 C 0.232646 9 C 0.976521 10 O -0.729802 11 N -0.499075 12 O -0.699723 13 H 0.007367 14 H -0.045083 15 H 0.006768 16 H -0.032697 17 H 0.143952 18 H 0.174085 19 H 0.401364 20 H 0.071320 21 H 0.013566 22 H 0.004405 23 H 0.013198 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033019 2 C 0.000240 3 C 0.027525 4 C -0.023351 5 C 0.003191 6 C -0.046529 7 C 0.038634 8 C 0.199949 9 C 0.976521 10 O -0.328438 11 N -0.181038 12 O -0.699723 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2158.9232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4712 Y= 4.5457 Z= -0.1472 Tot= 4.7801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2137 YY= -65.8623 ZZ= -71.4367 XY= -10.3609 XZ= -3.4664 YZ= 0.7174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0428 YY= 4.3086 ZZ= -1.2658 XY= -10.3609 XZ= -3.4664 YZ= 0.7174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3842 YYY= 16.2735 ZZZ= -4.0742 XYY= 3.6464 XXY= 22.8081 XXZ= -8.4301 XZZ= -9.6030 YZZ= 3.4229 YYZ= -4.1029 XYZ= -0.1699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1859.0391 YYYY= -538.7598 ZZZZ= -322.4371 XXXY= -47.2317 XXXZ= -47.5320 YYYX= -33.7817 YYYZ= -1.4636 ZZZX= 11.3716 ZZZY= -6.9849 XXYY= -410.6814 XXZZ= -380.6624 YYZZ= -159.3757 XXYZ= 4.8644 YYXZ= -0.1954 ZZXY= -5.9283 N-N= 6.868332589244D+02 E-N=-2.665363856641D+03 KE= 5.496157448106D+02 Exact polarizability: 114.503 -1.528 108.417 -17.154 0.962 72.454 Approx polarizability: 161.142 2.120 183.665 -32.518 -2.824 117.929 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301590 0.000182153 0.000325681 2 6 0.000154292 -0.000171053 0.000033745 3 6 0.000096030 0.000071074 0.000062574 4 6 -0.000070051 0.000091828 0.000154325 5 6 -0.000057445 -0.000199383 0.000119277 6 6 0.000246198 -0.000056980 0.000054259 7 6 -0.000121597 0.000073905 0.000108020 8 6 -0.000543200 0.000164619 -0.000267438 9 6 -0.000993068 -0.000585021 -0.000933600 10 8 0.001022130 0.000413042 0.000731199 11 7 0.000936754 0.000150883 0.000553101 12 8 0.001006837 0.000145971 0.000258440 13 1 0.000136264 -0.000078615 -0.000184747 14 1 0.000073193 -0.000017289 -0.000000794 15 1 -0.000012865 -0.000044612 -0.000106154 16 1 0.000208269 -0.000108949 -0.000026695 17 1 -0.000407863 0.000024648 -0.000149224 18 1 -0.000305024 0.000061653 -0.000208488 19 1 -0.000736005 -0.000281259 -0.000180733 20 1 -0.000152765 0.000119887 -0.000101856 21 1 -0.000103461 -0.000074176 -0.000059841 22 1 0.000053490 0.000183684 -0.000116264 23 1 -0.000128523 -0.000066010 -0.000064787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022130 RMS 0.000349067 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 The nuclear repulsion energy is now 686.8332589244 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) = -554.793940685 A.U. after 10 cycles Convg = 0.7569D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 98.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18130 -19.12815 -14.35670 -10.31182 -10.24734 Alpha occ. eigenvalues -- -10.20064 -10.19866 -10.19115 -10.18926 -10.18722 Alpha occ. eigenvalues -- -10.18663 -10.18451 -1.09306 -1.01093 -0.91968 Alpha occ. eigenvalues -- -0.85323 -0.78315 -0.74189 -0.72840 -0.66034 Alpha occ. eigenvalues -- -0.60339 -0.59412 -0.58018 -0.54764 -0.50878 Alpha occ. eigenvalues -- -0.50348 -0.47339 -0.45926 -0.45306 -0.44571 Alpha occ. eigenvalues -- -0.42599 -0.41646 -0.41218 -0.39739 -0.38697 Alpha occ. eigenvalues -- -0.36324 -0.35414 -0.33725 -0.33595 -0.30557 Alpha occ. eigenvalues -- -0.29825 -0.25864 -0.24898 -0.24275 Alpha virt. eigenvalues -- -0.00398 -0.00300 0.01132 0.06382 0.10093 Alpha virt. eigenvalues -- 0.10685 0.12737 0.13452 0.14910 0.15878 Alpha virt. eigenvalues -- 0.16257 0.16812 0.17358 0.19234 0.19649 Alpha virt. eigenvalues -- 0.20724 0.22290 0.23577 0.26915 0.30896 Alpha virt. eigenvalues -- 0.32162 0.33048 0.34246 0.34616 0.39543 Alpha virt. eigenvalues -- 0.46058 0.49650 0.51615 0.53515 0.54319 Alpha virt. eigenvalues -- 0.55447 0.55879 0.58139 0.58970 0.59642 Alpha virt. eigenvalues -- 0.59819 0.60709 0.61487 0.62217 0.63177 Alpha virt. eigenvalues -- 0.64364 0.65364 0.66029 0.68838 0.70278 Alpha virt. eigenvalues -- 0.71118 0.73175 0.74619 0.77578 0.79222 Alpha virt. eigenvalues -- 0.81064 0.82568 0.83441 0.84454 0.84902 Alpha virt. eigenvalues -- 0.86170 0.86406 0.87581 0.89904 0.90301 Alpha virt. eigenvalues -- 0.92675 0.93975 0.94754 0.96108 0.98155 Alpha virt. eigenvalues -- 1.00067 1.00482 1.01754 1.06101 1.06935 Alpha virt. eigenvalues -- 1.10081 1.10992 1.12632 1.15055 1.15576 Alpha virt. eigenvalues -- 1.18789 1.21687 1.25704 1.27091 1.35556 Alpha virt. eigenvalues -- 1.37761 1.40077 1.42765 1.44168 1.45100 Alpha virt. eigenvalues -- 1.47942 1.48414 1.49399 1.51526 1.52972 Alpha virt. eigenvalues -- 1.55779 1.58680 1.62175 1.72154 1.72827 Alpha virt. eigenvalues -- 1.76830 1.78759 1.81077 1.81548 1.83280 Alpha virt. eigenvalues -- 1.84852 1.88910 1.89697 1.90193 1.92088 Alpha virt. eigenvalues -- 1.94732 1.97269 1.97616 1.99926 2.03807 Alpha virt. eigenvalues -- 2.04410 2.05733 2.08443 2.12117 2.14323 Alpha virt. eigenvalues -- 2.14971 2.16961 2.18351 2.21872 2.25789 Alpha virt. eigenvalues -- 2.27789 2.30925 2.33895 2.36457 2.37787 Alpha virt. eigenvalues -- 2.40463 2.45587 2.48349 2.52238 2.57276 Alpha virt. eigenvalues -- 2.58274 2.62032 2.65559 2.66393 2.68709 Alpha virt. eigenvalues -- 2.72285 2.74510 2.75019 2.76648 2.77373 Alpha virt. eigenvalues -- 2.89105 2.89847 3.00818 3.05147 3.11086 Alpha virt. eigenvalues -- 3.40791 3.81711 3.91078 4.09187 4.11793 Alpha virt. eigenvalues -- 4.13141 4.22072 4.30617 4.35082 4.36125 Alpha virt. eigenvalues -- 4.44057 4.62056 4.72625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.684950 0.548893 -0.023030 -0.034470 -0.022342 0.532170 2 C 0.548893 4.982461 0.512364 -0.034372 -0.046441 -0.044152 3 C -0.023030 0.512364 4.881940 0.544816 -0.025935 -0.047863 4 C -0.034470 -0.034372 0.544816 4.848503 0.552187 -0.035918 5 C -0.022342 -0.046441 -0.025935 0.552187 4.865574 0.519735 6 C 0.532170 -0.044152 -0.047863 -0.035918 0.519735 5.001013 7 C 0.357332 -0.056960 0.006914 0.000300 0.006741 -0.057632 8 C -0.033772 -0.006953 -0.000162 0.000026 -0.000056 -0.003108 9 C -0.005609 0.005684 -0.000035 -0.000005 -0.000002 -0.000017 10 O 0.000218 -0.000250 -0.000007 0.000000 0.000000 0.000003 11 N -0.012554 -0.000287 0.000033 0.000018 -0.000150 -0.000149 12 O -0.004500 -0.001514 0.000174 0.000000 0.000000 -0.000057 13 H 0.000654 0.004525 -0.041804 0.361194 -0.041883 0.004720 14 H -0.035105 0.004707 -0.000184 0.000007 0.000162 -0.005587 15 H -0.024338 -0.005256 0.000112 0.000011 -0.000167 0.003573 16 H 0.004329 0.000083 0.000004 0.000000 0.000002 -0.000107 17 H -0.000241 -0.000015 -0.000002 0.000000 0.000006 0.000447 18 H 0.011836 0.000273 -0.000179 -0.000119 0.000387 0.013930 19 H 0.000141 0.000000 -0.000002 0.000000 0.000001 -0.000026 20 H -0.042119 0.353849 -0.040987 0.004466 0.000299 0.005603 21 H 0.003648 -0.038184 0.358002 -0.042196 0.004516 0.000869 22 H 0.003808 0.000724 0.004547 -0.040822 0.358126 -0.040162 23 H -0.050526 0.006208 0.000281 0.004927 -0.044378 0.353830 7 8 9 10 11 12 1 C 0.357332 -0.033772 -0.005609 0.000218 -0.012554 -0.004500 2 C -0.056960 -0.006953 0.005684 -0.000250 -0.000287 -0.001514 3 C 0.006914 -0.000162 -0.000035 -0.000007 0.000033 0.000174 4 C 0.000300 0.000026 -0.000005 0.000000 0.000018 0.000000 5 C 0.006741 -0.000056 -0.000002 0.000000 -0.000150 0.000000 6 C -0.057632 -0.003108 -0.000017 0.000003 -0.000149 -0.000057 7 C 5.213198 0.322223 -0.041232 0.001891 -0.055472 0.003467 8 C 0.322223 5.252466 0.289188 -0.103662 0.245421 -0.090936 9 C -0.041232 0.289188 4.367026 0.306331 -0.048077 0.564074 10 O 0.001891 -0.103662 0.306331 8.254891 -0.025885 -0.067101 11 N -0.055472 0.245421 -0.048077 -0.025885 7.034229 0.001960 12 O 0.003467 -0.090936 0.564074 -0.067101 0.001960 8.048018 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.352639 -0.035231 0.004478 -0.000061 -0.000488 0.000224 15 H 0.350426 -0.035724 -0.002695 0.000293 0.004637 0.010013 16 H -0.029921 0.358287 -0.032188 0.000798 -0.040071 0.000000 17 H 0.001305 -0.024966 0.004185 0.000436 0.308420 -0.000072 18 H -0.007031 -0.039253 -0.000258 0.000893 0.299545 0.000004 19 H 0.001655 -0.005528 -0.035135 0.213909 0.064802 0.003698 20 H -0.008189 -0.000534 0.001267 -0.000086 0.000010 0.010157 21 H -0.000181 0.000000 0.000004 0.000000 0.000000 -0.000004 22 H -0.000173 0.000000 0.000000 0.000000 -0.000002 0.000000 23 H -0.009968 0.000234 0.000032 0.000000 0.000412 0.000000 13 14 15 16 17 18 1 C 0.000654 -0.035105 -0.024338 0.004329 -0.000241 0.011836 2 C 0.004525 0.004707 -0.005256 0.000083 -0.000015 0.000273 3 C -0.041804 -0.000184 0.000112 0.000004 -0.000002 -0.000179 4 C 0.361194 0.000007 0.000011 0.000000 0.000000 -0.000119 5 C -0.041883 0.000162 -0.000167 0.000002 0.000006 0.000387 6 C 0.004720 -0.005587 0.003573 -0.000107 0.000447 0.013930 7 C 0.000007 0.352639 0.350426 -0.029921 0.001305 -0.007031 8 C 0.000000 -0.035231 -0.035724 0.358287 -0.024966 -0.039253 9 C 0.000000 0.004478 -0.002695 -0.032188 0.004185 -0.000258 10 O 0.000000 -0.000061 0.000293 0.000798 0.000436 0.000893 11 N 0.000000 -0.000488 0.004637 -0.040071 0.308420 0.299545 12 O 0.000000 0.000224 0.010013 0.000000 -0.000072 0.000004 13 H 0.580635 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.602994 -0.030364 -0.005655 0.001204 0.000040 15 H 0.000000 -0.030364 0.544729 -0.000350 -0.000131 0.000313 16 H 0.000000 -0.005655 -0.000350 0.578445 -0.008453 0.005919 17 H 0.000000 0.001204 -0.000131 -0.008453 0.425913 -0.027405 18 H 0.000000 0.000040 0.000313 0.005919 -0.027405 0.406361 19 H 0.000000 -0.000041 -0.000148 0.000694 -0.000920 -0.001576 20 H -0.000155 0.000099 0.003223 -0.000018 -0.000001 0.000011 21 H -0.005352 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005355 -0.000010 0.000002 0.000000 0.000000 -0.000010 23 H -0.000179 0.006642 0.000053 -0.000049 0.000240 0.000459 19 20 21 22 23 1 C 0.000141 -0.042119 0.003648 0.003808 -0.050526 2 C 0.000000 0.353849 -0.038184 0.000724 0.006208 3 C -0.000002 -0.040987 0.358002 0.004547 0.000281 4 C 0.000000 0.004466 -0.042196 -0.040822 0.004927 5 C 0.000001 0.000299 0.004516 0.358126 -0.044378 6 C -0.000026 0.005603 0.000869 -0.040162 0.353830 7 C 0.001655 -0.008189 -0.000181 -0.000173 -0.009968 8 C -0.005528 -0.000534 0.000000 0.000000 0.000234 9 C -0.035135 0.001267 0.000004 0.000000 0.000032 10 O 0.213909 -0.000086 0.000000 0.000000 0.000000 11 N 0.064802 0.000010 0.000000 -0.000002 0.000412 12 O 0.003698 0.010157 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000155 -0.005352 -0.005355 -0.000179 14 H -0.000041 0.000099 0.000003 -0.000010 0.006642 15 H -0.000148 0.003223 -0.000004 0.000002 0.000053 16 H 0.000694 -0.000018 0.000000 0.000000 -0.000049 17 H -0.000920 -0.000001 0.000000 0.000000 0.000240 18 H -0.001576 0.000011 -0.000001 -0.000010 0.000459 19 H 0.326157 -0.000022 0.000000 0.000000 -0.000001 20 H -0.000022 0.555100 -0.005082 0.000015 -0.000166 21 H 0.000000 -0.005082 0.583744 -0.000181 0.000018 22 H 0.000000 0.000015 -0.000181 0.585648 -0.005649 23 H -0.000001 -0.000166 0.000018 -0.005649 0.618844 Mulliken atomic charges: 1 1 C 0.140627 2 C -0.185386 3 C -0.128997 4 C -0.128552 5 C -0.126381 6 C -0.201115 7 C -0.351337 8 C -0.087958 9 C 0.622981 10 O -0.582611 11 N -0.776352 12 O -0.477603 13 H 0.142994 14 H 0.139524 15 H 0.181792 16 H 0.168251 17 H 0.320052 18 H 0.335860 19 H 0.432343 20 H 0.163259 21 H 0.140381 22 H 0.139492 23 H 0.118737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140627 2 C -0.022127 3 C 0.011384 4 C 0.014442 5 C 0.013112 6 C -0.082378 7 C -0.030021 8 C 0.080293 9 C 0.622981 10 O -0.150269 11 N -0.120441 12 O -0.477603 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.013731 2 C -0.069293 3 C 0.011762 4 C -0.023459 5 C -0.001956 6 C -0.057754 7 C 0.095407 8 C 0.232219 9 C 0.977410 10 O -0.740380 11 N -0.508460 12 O -0.701586 13 H 0.024989 14 H -0.045253 15 H 0.000216 16 H -0.047631 17 H 0.140552 18 H 0.186579 19 H 0.401536 20 H 0.061808 21 H 0.018500 22 H 0.018687 23 H 0.012375 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013731 2 C -0.007485 3 C 0.030262 4 C 0.001530 5 C 0.016731 6 C -0.045379 7 C 0.050370 8 C 0.184588 9 C 0.977410 10 O -0.338844 11 N -0.181329 12 O -0.701586 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2157.8884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5703 Y= 4.5306 Z= -0.3116 Tot= 5.2182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7358 YY= -65.8560 ZZ= -71.5290 XY= -10.2970 XZ= -3.9061 YZ= 0.7311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0289 YY= 3.8509 ZZ= -1.8221 XY= -10.2970 XZ= -3.9061 YZ= 0.7311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6662 YYY= 16.0634 ZZZ= -4.5257 XYY= 5.8409 XXY= 22.2888 XXZ= -10.0978 XZZ= -8.0052 YZZ= 3.3881 YYZ= -4.4777 XYZ= 0.0665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1825.6034 YYYY= -538.7078 ZZZZ= -323.1122 XXXY= -47.8941 XXXZ= -55.9271 YYYX= -33.4506 YYYZ= -1.2567 ZZZX= 10.1345 ZZZY= -6.9459 XXYY= -407.7285 XXZZ= -379.5683 YYZZ= -159.4593 XXYZ= 5.0936 YYXZ= -0.9535 ZZXY= -5.8779 N-N= 6.868332589244D+02 E-N=-2.665465016396D+03 KE= 5.496171598661D+02 Exact polarizability: 114.370 -1.615 108.420 -17.066 0.962 72.462 Approx polarizability: 161.047 1.995 183.741 -32.451 -2.793 117.868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253058 -0.000165755 -0.000312243 2 6 -0.000146429 0.000150646 -0.000042095 3 6 -0.000103475 -0.000073052 -0.000054518 4 6 0.000085723 -0.000087386 -0.000148062 5 6 0.000055459 0.000211578 -0.000111991 6 6 -0.000239029 0.000076806 -0.000065109 7 6 0.000167828 -0.000081757 -0.000095716 8 6 0.000531715 -0.000162594 0.000232210 9 6 0.000996923 0.000581766 0.000929718 10 8 -0.001027778 -0.000426064 -0.000734938 11 7 -0.000957999 -0.000160251 -0.000547331 12 8 -0.001008749 -0.000159451 -0.000251857 13 1 -0.000101826 0.000079705 0.000174557 14 1 -0.000075384 0.000022224 -0.000000489 15 1 0.000002314 0.000035233 0.000105008 16 1 -0.000233083 0.000111511 0.000038928 17 1 0.000394090 -0.000025804 0.000146896 18 1 0.000329720 -0.000064120 0.000210617 19 1 0.000733520 0.000280425 0.000181991 20 1 0.000141562 -0.000125289 0.000105037 21 1 0.000113129 0.000075475 0.000060284 22 1 -0.000035313 -0.000164658 0.000112299 23 1 0.000124026 0.000070810 0.000066804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027778 RMS 0.000348972 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 The nuclear repulsion energy is now 686.8332589244 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) = -554.789053558 A.U. after 10 cycles Convg = 0.6252D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 98.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17450 -19.12129 -14.35689 -10.30563 -10.24563 Alpha occ. eigenvalues -- -10.20311 -10.20192 -10.19766 -10.19680 -10.19324 Alpha occ. eigenvalues -- -10.19132 -10.18795 -1.08631 -1.00404 -0.91961 Alpha occ. eigenvalues -- -0.85831 -0.78598 -0.74730 -0.73044 -0.66109 Alpha occ. eigenvalues -- -0.60869 -0.59228 -0.58000 -0.54726 -0.51360 Alpha occ. eigenvalues -- -0.50215 -0.47382 -0.46198 -0.45605 -0.44388 Alpha occ. eigenvalues -- -0.42463 -0.41790 -0.41307 -0.39766 -0.38733 Alpha occ. eigenvalues -- -0.36407 -0.35545 -0.34107 -0.33969 -0.29856 Alpha occ. eigenvalues -- -0.29664 -0.25481 -0.25417 -0.24627 Alpha virt. eigenvalues -- -0.00854 -0.00780 0.01509 0.06241 0.09353 Alpha virt. eigenvalues -- 0.10593 0.12600 0.13353 0.14829 0.15427 Alpha virt. eigenvalues -- 0.15815 0.16561 0.17166 0.18614 0.19323 Alpha virt. eigenvalues -- 0.20771 0.22407 0.23403 0.26880 0.30292 Alpha virt. eigenvalues -- 0.31654 0.33233 0.33929 0.34507 0.39844 Alpha virt. eigenvalues -- 0.45851 0.49644 0.51331 0.53173 0.53914 Alpha virt. eigenvalues -- 0.55114 0.55553 0.58006 0.58676 0.59283 Alpha virt. eigenvalues -- 0.59611 0.60249 0.60930 0.61704 0.63135 Alpha virt. eigenvalues -- 0.64293 0.65306 0.65645 0.69131 0.70182 Alpha virt. eigenvalues -- 0.71417 0.73095 0.74704 0.77458 0.79566 Alpha virt. eigenvalues -- 0.80815 0.82240 0.82986 0.83901 0.84751 Alpha virt. eigenvalues -- 0.85915 0.86327 0.87682 0.89683 0.90185 Alpha virt. eigenvalues -- 0.92260 0.93586 0.94624 0.96080 0.97749 Alpha virt. eigenvalues -- 1.00266 1.00696 1.01803 1.06158 1.07321 Alpha virt. eigenvalues -- 1.10260 1.10970 1.12378 1.15033 1.15349 Alpha virt. eigenvalues -- 1.18909 1.21554 1.25459 1.26775 1.35823 Alpha virt. eigenvalues -- 1.37823 1.40070 1.42500 1.43760 1.44881 Alpha virt. eigenvalues -- 1.47787 1.47971 1.48860 1.51001 1.53265 Alpha virt. eigenvalues -- 1.55921 1.58762 1.62308 1.72668 1.73054 Alpha virt. eigenvalues -- 1.77298 1.79167 1.80826 1.81223 1.83629 Alpha virt. eigenvalues -- 1.84983 1.88760 1.89360 1.90409 1.91606 Alpha virt. eigenvalues -- 1.94612 1.97218 1.97737 1.99916 2.03913 Alpha virt. eigenvalues -- 2.04748 2.05294 2.08269 2.12171 2.13827 Alpha virt. eigenvalues -- 2.14465 2.16598 2.18252 2.21432 2.25822 Alpha virt. eigenvalues -- 2.27332 2.30419 2.33700 2.36427 2.37684 Alpha virt. eigenvalues -- 2.40493 2.45720 2.48743 2.52404 2.57019 Alpha virt. eigenvalues -- 2.57771 2.62119 2.65577 2.66047 2.69097 Alpha virt. eigenvalues -- 2.71753 2.74024 2.74530 2.76457 2.77593 Alpha virt. eigenvalues -- 2.89036 2.90065 3.01471 3.04736 3.11680 Alpha virt. eigenvalues -- 3.40256 3.81835 3.91684 4.08668 4.11485 Alpha virt. eigenvalues -- 4.12695 4.21975 4.30820 4.34730 4.36378 Alpha virt. eigenvalues -- 4.43732 4.62183 4.72233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.684193 0.548070 -0.023351 -0.034458 -0.022009 0.532744 2 C 0.548070 4.979595 0.512065 -0.034695 -0.046500 -0.044775 3 C -0.023351 0.512065 4.879509 0.544729 -0.025779 -0.047819 4 C -0.034458 -0.034695 0.544729 4.851665 0.551954 -0.035493 5 C -0.022009 -0.046500 -0.025779 0.551954 4.873090 0.518929 6 C 0.532744 -0.044775 -0.047819 -0.035493 0.518929 5.004518 7 C 0.357792 -0.056230 0.006853 0.000319 0.006743 -0.057571 8 C -0.032995 -0.007099 -0.000172 0.000026 -0.000060 -0.003044 9 C -0.005943 0.005649 -0.000024 -0.000005 -0.000001 -0.000025 10 O 0.000225 -0.000242 -0.000007 0.000000 0.000000 0.000003 11 N -0.012615 -0.000297 0.000032 0.000018 -0.000148 -0.000047 12 O -0.004603 -0.001391 0.000178 0.000000 0.000000 -0.000058 13 H 0.000651 0.004573 -0.041291 0.360285 -0.043894 0.004775 14 H -0.036276 0.004819 -0.000191 0.000008 0.000171 -0.005981 15 H -0.024207 -0.005218 0.000122 0.000009 -0.000163 0.003559 16 H 0.004319 0.000085 0.000004 0.000000 0.000002 -0.000106 17 H -0.000275 -0.000016 -0.000002 0.000000 0.000006 0.000457 18 H 0.011366 0.000289 -0.000171 -0.000120 0.000385 0.013859 19 H 0.000141 -0.000003 -0.000002 0.000000 0.000001 -0.000025 20 H -0.041282 0.354489 -0.039204 0.004353 0.000341 0.005448 21 H 0.003539 -0.036172 0.358903 -0.042283 0.004437 0.000891 22 H 0.003959 0.000695 0.004696 -0.042539 0.355756 -0.042030 23 H -0.049955 0.006406 0.000240 0.005039 -0.046999 0.351680 7 8 9 10 11 12 1 C 0.357792 -0.032995 -0.005943 0.000225 -0.012615 -0.004603 2 C -0.056230 -0.007099 0.005649 -0.000242 -0.000297 -0.001391 3 C 0.006853 -0.000172 -0.000024 -0.000007 0.000032 0.000178 4 C 0.000319 0.000026 -0.000005 0.000000 0.000018 0.000000 5 C 0.006743 -0.000060 -0.000001 0.000000 -0.000148 0.000000 6 C -0.057571 -0.003044 -0.000025 0.000003 -0.000047 -0.000058 7 C 5.213534 0.321610 -0.040459 0.001937 -0.055373 0.003709 8 C 0.321610 5.259471 0.284569 -0.104249 0.243076 -0.090947 9 C -0.040459 0.284569 4.365163 0.307181 -0.047157 0.564153 10 O 0.001937 -0.104249 0.307181 8.246179 -0.024917 -0.067276 11 N -0.055373 0.243076 -0.047157 -0.024917 7.037298 0.001938 12 O 0.003709 -0.090947 0.564153 -0.067276 0.001938 8.039670 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.350441 -0.035513 0.004463 -0.000061 -0.000442 0.000233 15 H 0.351429 -0.034841 -0.002459 0.000300 0.004617 0.010310 16 H -0.030270 0.359930 -0.031226 0.000764 -0.039959 -0.000025 17 H 0.001293 -0.025423 0.004219 0.000439 0.307244 -0.000073 18 H -0.007353 -0.039090 -0.000189 0.000910 0.299069 0.000005 19 H 0.001600 -0.005543 -0.034236 0.215295 0.061523 0.003726 20 H -0.007772 -0.000559 0.001239 -0.000087 0.000005 0.010459 21 H -0.000177 0.000000 0.000004 0.000000 0.000000 -0.000004 22 H -0.000178 0.000000 0.000000 0.000000 -0.000002 0.000000 23 H -0.010233 0.000247 0.000033 0.000000 0.000438 0.000000 13 14 15 16 17 18 1 C 0.000651 -0.036276 -0.024207 0.004319 -0.000275 0.011366 2 C 0.004573 0.004819 -0.005218 0.000085 -0.000016 0.000289 3 C -0.041291 -0.000191 0.000122 0.000004 -0.000002 -0.000171 4 C 0.360285 0.000008 0.000009 0.000000 0.000000 -0.000120 5 C -0.043894 0.000171 -0.000163 0.000002 0.000006 0.000385 6 C 0.004775 -0.005981 0.003559 -0.000106 0.000457 0.013859 7 C 0.000007 0.350441 0.351429 -0.030270 0.001293 -0.007353 8 C 0.000000 -0.035513 -0.034841 0.359930 -0.025423 -0.039090 9 C 0.000000 0.004463 -0.002459 -0.031226 0.004219 -0.000189 10 O 0.000000 -0.000061 0.000300 0.000764 0.000439 0.000910 11 N 0.000000 -0.000442 0.004617 -0.039959 0.307244 0.299069 12 O 0.000000 0.000233 0.010310 -0.000025 -0.000073 0.000005 13 H 0.590176 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.614454 -0.030468 -0.005647 0.001247 0.000047 15 H 0.000000 -0.030468 0.535876 -0.000453 -0.000133 0.000301 16 H 0.000000 -0.005647 -0.000453 0.572127 -0.008506 0.005920 17 H 0.000000 0.001247 -0.000133 -0.008506 0.433236 -0.028074 18 H 0.000000 0.000047 0.000301 0.005920 -0.028074 0.412303 19 H 0.000000 -0.000042 -0.000144 0.000656 -0.000831 -0.001531 20 H -0.000154 0.000109 0.003076 -0.000015 -0.000001 0.000012 21 H -0.005329 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005605 -0.000010 0.000003 0.000000 0.000000 -0.000010 23 H -0.000184 0.006856 0.000045 -0.000050 0.000254 0.000460 19 20 21 22 23 1 C 0.000141 -0.041282 0.003539 0.003959 -0.049955 2 C -0.000003 0.354489 -0.036172 0.000695 0.006406 3 C -0.000002 -0.039204 0.358903 0.004696 0.000240 4 C 0.000000 0.004353 -0.042283 -0.042539 0.005039 5 C 0.000001 0.000341 0.004437 0.355756 -0.046999 6 C -0.000025 0.005448 0.000891 -0.042030 0.351680 7 C 0.001600 -0.007772 -0.000177 -0.000178 -0.010233 8 C -0.005543 -0.000559 0.000000 0.000000 0.000247 9 C -0.034236 0.001239 0.000004 0.000000 0.000033 10 O 0.215295 -0.000087 0.000000 0.000000 0.000000 11 N 0.061523 0.000005 0.000000 -0.000002 0.000438 12 O 0.003726 0.010459 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000154 -0.005329 -0.005605 -0.000184 14 H -0.000042 0.000109 0.000003 -0.000010 0.006856 15 H -0.000144 0.003076 -0.000004 0.000003 0.000045 16 H 0.000656 -0.000015 0.000000 0.000000 -0.000050 17 H -0.000831 -0.000001 0.000000 0.000000 0.000254 18 H -0.001531 0.000012 -0.000001 -0.000010 0.000460 19 H 0.326879 -0.000023 0.000000 0.000000 -0.000001 20 H -0.000023 0.539098 -0.004870 0.000015 -0.000165 21 H 0.000000 -0.004870 0.572658 -0.000183 0.000018 22 H 0.000000 0.000015 -0.000183 0.608005 -0.005940 23 H -0.000001 -0.000165 0.000018 -0.005940 0.632909 Mulliken atomic charges: 1 1 C 0.140969 2 C -0.184099 3 C -0.129318 4 C -0.128812 5 C -0.126263 6 C -0.199889 7 C -0.351652 8 C -0.089392 9 C 0.625050 10 O -0.576393 11 N -0.774303 12 O -0.470003 13 H 0.135990 14 H 0.131780 15 H 0.188445 16 H 0.172448 17 H 0.314939 18 H 0.331613 19 H 0.432559 20 H 0.175487 21 H 0.148571 22 H 0.123370 23 H 0.108902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140969 2 C -0.008611 3 C 0.019253 4 C 0.007178 5 C -0.002893 6 C -0.090987 7 C -0.031427 8 C 0.083056 9 C 0.625050 10 O -0.143834 11 N -0.127751 12 O -0.470003 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.020286 2 C -0.068204 3 C 0.013816 4 C -0.025911 5 C -0.003203 6 C -0.059217 7 C 0.089002 8 C 0.233219 9 C 0.975474 10 O -0.730358 11 N -0.502430 12 O -0.692435 13 H 0.019098 14 H -0.050956 15 H 0.006359 16 H -0.043944 17 H 0.133938 18 H 0.180911 19 H 0.397597 20 H 0.070955 21 H 0.025028 22 H 0.005418 23 H 0.005559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020286 2 C 0.002751 3 C 0.038843 4 C -0.006813 5 C 0.002215 6 C -0.053659 7 C 0.044405 8 C 0.189275 9 C 0.975474 10 O -0.332761 11 N -0.187581 12 O -0.692435 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2158.4432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0284 Y= 4.0171 Z= -0.2341 Tot= 4.5063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4316 YY= -65.9330 ZZ= -71.5025 XY= -10.6394 XZ= -3.7622 YZ= 0.6783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4759 YY= 4.0227 ZZ= -1.5468 XY= -10.6394 XZ= -3.7622 YZ= 0.6783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1141 YYY= 13.1767 ZZZ= -4.3394 XYY= 5.1024 XXY= 19.9001 XXZ= -9.3489 XZZ= -8.7721 YZZ= 2.7910 YYZ= -4.3610 XYZ= 0.1361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1841.9503 YYYY= -539.4420 ZZZZ= -322.8671 XXXY= -51.4721 XXXZ= -52.1731 YYYX= -35.4205 YYYZ= -1.4038 ZZZX= 10.5529 ZZZY= -7.2442 XXYY= -408.8425 XXZZ= -379.9937 YYZZ= -159.7402 XXYZ= 5.6073 YYXZ= -1.0469 ZZXY= -6.0291 N-N= 6.868332589244D+02 E-N=-2.665390056596D+03 KE= 5.496174791178D+02 Exact polarizability: 114.451 -1.567 108.575 -17.109 0.961 72.480 Approx polarizability: 161.096 2.028 184.043 -32.481 -2.860 117.959 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061015 0.000056595 -0.000029448 2 6 -0.000165745 0.000055848 0.000050323 3 6 0.000056276 -0.000308675 -0.000075140 4 6 0.000080195 0.000133985 -0.000044199 5 6 -0.000156101 -0.000094584 0.000042751 6 6 0.000023446 -0.000120721 -0.000114617 7 6 -0.000025537 -0.000199734 -0.000188850 8 6 -0.000037556 -0.000273983 0.000450684 9 6 -0.000262105 -0.001985652 0.000555241 10 8 0.000045481 0.001045731 -0.000335062 11 7 0.000032050 0.000742830 -0.000344178 12 8 0.000274655 0.001631269 -0.000384575 13 1 -0.000077502 -0.000090086 0.000052024 14 1 0.000056592 0.000211109 0.000115449 15 1 -0.000049830 -0.000024116 -0.000078361 16 1 -0.000072315 0.000021533 -0.000021703 17 1 0.000199395 -0.000056443 0.000225012 18 1 0.000102731 -0.000241230 0.000084356 19 1 -0.000202897 -0.000881823 -0.000042744 20 1 0.000113938 -0.000074772 -0.000027626 21 1 -0.000046196 0.000174172 0.000061688 22 1 0.000151959 0.000061806 -0.000048128 23 1 -0.000101950 0.000216939 0.000097102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985652 RMS 0.000397619 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 The nuclear repulsion energy is now 686.8332589244 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) = -554.795801542 A.U. after 10 cycles Convg = 0.6013D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. Inv2: IOpt= 1 Iter= 1 AM= 8.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 98.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17610 -19.12431 -14.34986 -10.30753 -10.24204 Alpha occ. eigenvalues -- -10.20261 -10.19885 -10.19557 -10.19503 -10.19487 Alpha occ. eigenvalues -- -10.19430 -10.19021 -1.08822 -1.00670 -0.91353 Alpha occ. eigenvalues -- -0.85827 -0.78429 -0.74773 -0.72874 -0.65934 Alpha occ. eigenvalues -- -0.60898 -0.59280 -0.58039 -0.54300 -0.51307 Alpha occ. eigenvalues -- -0.49865 -0.47176 -0.46160 -0.45587 -0.44299 Alpha occ. eigenvalues -- -0.42600 -0.41920 -0.41334 -0.39647 -0.38673 Alpha occ. eigenvalues -- -0.36411 -0.35592 -0.34108 -0.33952 -0.30144 Alpha occ. eigenvalues -- -0.29273 -0.25597 -0.25484 -0.24629 Alpha virt. eigenvalues -- -0.00892 -0.00794 0.01540 0.07019 0.09549 Alpha virt. eigenvalues -- 0.11125 0.12725 0.13886 0.14974 0.15575 Alpha virt. eigenvalues -- 0.16167 0.16736 0.17218 0.19073 0.19124 Alpha virt. eigenvalues -- 0.20654 0.22596 0.23659 0.27027 0.30176 Alpha virt. eigenvalues -- 0.31656 0.33201 0.34005 0.34377 0.39829 Alpha virt. eigenvalues -- 0.45839 0.49614 0.51498 0.53173 0.53905 Alpha virt. eigenvalues -- 0.55119 0.55520 0.57943 0.58754 0.59334 Alpha virt. eigenvalues -- 0.59823 0.60273 0.60907 0.61575 0.63161 Alpha virt. eigenvalues -- 0.64284 0.65276 0.65575 0.69180 0.70411 Alpha virt. eigenvalues -- 0.71502 0.73289 0.74932 0.77711 0.79291 Alpha virt. eigenvalues -- 0.81160 0.82774 0.83222 0.83591 0.84628 Alpha virt. eigenvalues -- 0.85872 0.86600 0.88082 0.89605 0.90783 Alpha virt. eigenvalues -- 0.92324 0.93528 0.94882 0.95952 0.97868 Alpha virt. eigenvalues -- 1.00373 1.00553 1.01933 1.06289 1.07400 Alpha virt. eigenvalues -- 1.10285 1.10761 1.12330 1.14996 1.15271 Alpha virt. eigenvalues -- 1.18476 1.21578 1.25429 1.26796 1.35847 Alpha virt. eigenvalues -- 1.37993 1.40066 1.42485 1.43748 1.44876 Alpha virt. eigenvalues -- 1.47774 1.48043 1.48786 1.50953 1.53341 Alpha virt. eigenvalues -- 1.55939 1.58946 1.62453 1.72582 1.73176 Alpha virt. eigenvalues -- 1.77178 1.78962 1.80813 1.81192 1.83568 Alpha virt. eigenvalues -- 1.84975 1.88749 1.89418 1.90403 1.91610 Alpha virt. eigenvalues -- 1.94756 1.97165 1.97620 1.99991 2.04132 Alpha virt. eigenvalues -- 2.04632 2.05256 2.08425 2.12439 2.13812 Alpha virt. eigenvalues -- 2.14444 2.16675 2.18584 2.21412 2.25989 Alpha virt. eigenvalues -- 2.27370 2.30391 2.33822 2.36597 2.37783 Alpha virt. eigenvalues -- 2.40793 2.45896 2.48758 2.52547 2.57017 Alpha virt. eigenvalues -- 2.57719 2.62124 2.65716 2.66202 2.69004 Alpha virt. eigenvalues -- 2.71711 2.73985 2.74498 2.76418 2.77512 Alpha virt. eigenvalues -- 2.89097 2.89961 3.01129 3.04676 3.11496 Alpha virt. eigenvalues -- 3.40215 3.82344 3.91574 4.08580 4.11495 Alpha virt. eigenvalues -- 4.12708 4.21984 4.30734 4.34648 4.36223 Alpha virt. eigenvalues -- 4.43831 4.62372 4.72255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.683400 0.548857 -0.023255 -0.034418 -0.022506 0.532797 2 C 0.548857 4.984474 0.511315 -0.034119 -0.046339 -0.045205 3 C -0.023255 0.511315 4.888514 0.544790 -0.025636 -0.047765 4 C -0.034418 -0.034119 0.544790 4.854248 0.552393 -0.036116 5 C -0.022506 -0.046339 -0.025636 0.552393 4.865958 0.519586 6 C 0.532797 -0.045205 -0.047765 -0.036116 0.519586 4.997457 7 C 0.357641 -0.056247 0.006814 0.000350 0.006633 -0.056707 8 C -0.033018 -0.007021 -0.000177 0.000026 -0.000058 -0.003027 9 C -0.005976 0.005587 -0.000033 -0.000005 -0.000001 -0.000009 10 O 0.000224 -0.000243 -0.000007 0.000000 0.000000 0.000003 11 N -0.012312 -0.000295 0.000033 0.000017 -0.000150 0.000128 12 O -0.004529 -0.001581 0.000179 0.000000 0.000000 -0.000058 13 H 0.000635 0.004648 -0.044018 0.359384 -0.042745 0.004845 14 H -0.035641 0.004730 -0.000181 0.000004 0.000189 -0.005595 15 H -0.025339 -0.005421 0.000124 0.000010 -0.000172 0.003617 16 H 0.004277 0.000077 0.000004 0.000000 0.000002 -0.000100 17 H -0.000276 -0.000015 -0.000002 0.000000 0.000007 0.000427 18 H 0.011129 0.000294 -0.000165 -0.000110 0.000379 0.013163 19 H 0.000142 -0.000002 -0.000002 0.000000 0.000001 -0.000028 20 H -0.040840 0.352724 -0.042346 0.004497 0.000288 0.005679 21 H 0.003763 -0.038931 0.355934 -0.044499 0.004648 0.000849 22 H 0.003772 0.000731 0.004551 -0.042162 0.357884 -0.038890 23 H -0.048394 0.006113 0.000325 0.004811 -0.043766 0.355424 7 8 9 10 11 12 1 C 0.357641 -0.033018 -0.005976 0.000224 -0.012312 -0.004529 2 C -0.056247 -0.007021 0.005587 -0.000243 -0.000295 -0.001581 3 C 0.006814 -0.000177 -0.000033 -0.000007 0.000033 0.000179 4 C 0.000350 0.000026 -0.000005 0.000000 0.000017 0.000000 5 C 0.006633 -0.000058 -0.000001 0.000000 -0.000150 0.000000 6 C -0.056707 -0.003027 -0.000009 0.000003 0.000128 -0.000058 7 C 5.211538 0.321972 -0.041428 0.001947 -0.055412 0.003570 8 C 0.321972 5.244367 0.290539 -0.102844 0.247776 -0.091327 9 C -0.041428 0.290539 4.364301 0.308527 -0.048434 0.563166 10 O 0.001947 -0.102844 0.308527 8.250880 -0.025966 -0.067217 11 N -0.055412 0.247776 -0.048434 -0.025966 7.026102 0.001983 12 O 0.003570 -0.091327 0.563166 -0.067217 0.001983 8.053892 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.355189 -0.034137 0.004362 -0.000060 -0.000447 0.000224 15 H 0.349790 -0.034840 -0.002720 0.000295 0.004645 0.010211 16 H -0.030016 0.361578 -0.031405 0.000716 -0.038596 0.000018 17 H 0.001336 -0.024535 0.004094 0.000425 0.310526 -0.000070 18 H -0.007578 -0.039510 -0.000183 0.000942 0.300425 0.000003 19 H 0.001663 -0.005791 -0.034577 0.214406 0.064664 0.003664 20 H -0.008090 -0.000571 0.001298 -0.000092 0.000009 0.010804 21 H -0.000184 0.000000 0.000004 0.000000 0.000000 -0.000004 22 H -0.000173 0.000000 0.000000 0.000000 -0.000002 0.000000 23 H -0.009475 0.000246 0.000031 0.000000 0.000433 0.000000 13 14 15 16 17 18 1 C 0.000635 -0.035641 -0.025339 0.004277 -0.000276 0.011129 2 C 0.004648 0.004730 -0.005421 0.000077 -0.000015 0.000294 3 C -0.044018 -0.000181 0.000124 0.000004 -0.000002 -0.000165 4 C 0.359384 0.000004 0.000010 0.000000 0.000000 -0.000110 5 C -0.042745 0.000189 -0.000172 0.000002 0.000007 0.000379 6 C 0.004845 -0.005595 0.003617 -0.000100 0.000427 0.013163 7 C 0.000007 0.355189 0.349790 -0.030016 0.001336 -0.007578 8 C 0.000000 -0.034137 -0.034840 0.361578 -0.024535 -0.039510 9 C 0.000000 0.004362 -0.002720 -0.031405 0.004094 -0.000183 10 O 0.000000 -0.000060 0.000295 0.000716 0.000425 0.000942 11 N 0.000000 -0.000447 0.004645 -0.038596 0.310526 0.300425 12 O 0.000000 0.000224 0.010211 0.000018 -0.000070 0.000003 13 H 0.599603 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.592905 -0.030082 -0.005598 0.001151 0.000010 15 H 0.000000 -0.030082 0.546658 -0.000417 -0.000130 0.000302 16 H 0.000000 -0.005598 -0.000417 0.560749 -0.008202 0.005793 17 H 0.000000 0.001151 -0.000130 -0.008202 0.414899 -0.027387 18 H 0.000000 0.000010 0.000302 0.005793 -0.027387 0.411542 19 H 0.000000 -0.000039 -0.000148 0.000649 -0.000832 -0.001666 20 H -0.000158 0.000100 0.003215 -0.000015 -0.000001 0.000012 21 H -0.005649 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005509 -0.000009 0.000002 0.000000 0.000000 -0.000010 23 H -0.000181 0.006355 0.000052 -0.000047 0.000226 0.000426 19 20 21 22 23 1 C 0.000142 -0.040840 0.003763 0.003772 -0.048394 2 C -0.000002 0.352724 -0.038931 0.000731 0.006113 3 C -0.000002 -0.042346 0.355934 0.004551 0.000325 4 C 0.000000 0.004497 -0.044499 -0.042162 0.004811 5 C 0.000001 0.000288 0.004648 0.357884 -0.043766 6 C -0.000028 0.005679 0.000849 -0.038890 0.355424 7 C 0.001663 -0.008090 -0.000184 -0.000173 -0.009475 8 C -0.005791 -0.000571 0.000000 0.000000 0.000246 9 C -0.034577 0.001298 0.000004 0.000000 0.000031 10 O 0.214406 -0.000092 0.000000 0.000000 0.000000 11 N 0.064664 0.000009 0.000000 -0.000002 0.000433 12 O 0.003664 0.010804 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000158 -0.005649 -0.005509 -0.000181 14 H -0.000039 0.000100 0.000003 -0.000009 0.006355 15 H -0.000148 0.003215 -0.000004 0.000002 0.000052 16 H 0.000649 -0.000015 0.000000 0.000000 -0.000047 17 H -0.000832 -0.000001 0.000000 0.000000 0.000226 18 H -0.001666 0.000012 -0.000001 -0.000010 0.000426 19 H 0.321937 -0.000023 0.000000 0.000000 -0.000001 20 H -0.000023 0.557150 -0.005248 0.000015 -0.000164 21 H 0.000000 -0.005248 0.603075 -0.000185 0.000018 22 H 0.000000 0.000015 -0.000185 0.586886 -0.005512 23 H -0.000001 -0.000164 0.000018 -0.005512 0.603628 Mulliken atomic charges: 1 1 C 0.139865 2 C -0.184131 3 C -0.128996 4 C -0.129100 5 C -0.126595 6 C -0.200477 7 C -0.353138 8 C -0.089650 9 C 0.622863 10 O -0.581938 11 N -0.775127 12 O -0.482930 13 H 0.129140 14 H 0.146568 15 H 0.180351 16 H 0.180534 17 H 0.328358 18 H 0.332187 19 H 0.435983 20 H 0.161757 21 H 0.126413 22 H 0.138612 23 H 0.129452 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.139865 2 C -0.022373 3 C -0.002583 4 C 0.000040 5 C 0.012017 6 C -0.071025 7 C -0.026219 8 C 0.090884 9 C 0.622863 10 O -0.145955 11 N -0.114582 12 O -0.482930 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.026457 2 C -0.072170 3 C 0.011951 4 C -0.028292 5 C 0.000021 6 C -0.058247 7 C 0.083640 8 C 0.231388 9 C 0.978445 10 O -0.739790 11 N -0.504946 12 O -0.708863 13 H 0.013360 14 H -0.039436 15 H 0.000577 16 H -0.036246 17 H 0.150408 18 H 0.179753 19 H 0.405275 20 H 0.062158 21 H 0.006926 22 H 0.017698 23 H 0.019933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026457 2 C -0.010012 3 C 0.018877 4 C -0.014932 5 C 0.017719 6 C -0.038314 7 C 0.044781 8 C 0.195142 9 C 0.978445 10 O -0.334515 11 N -0.174786 12 O -0.708863 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2158.3688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0134 Y= 5.0586 Z= -0.2249 Tot= 5.4492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5128 YY= -65.7915 ZZ= -71.4627 XY= -10.0174 XZ= -3.6127 YZ= 0.7697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5905 YY= 4.1308 ZZ= -1.5403 XY= -10.0174 XZ= -3.6127 YZ= 0.7697 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1864 YYY= 19.1547 ZZZ= -4.2623 XYY= 4.3806 XXY= 25.1968 XXZ= -9.1829 XZZ= -8.8346 YZZ= 4.0190 YYZ= -4.2196 XYZ= -0.2415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1842.5357 YYYY= -538.1139 ZZZZ= -322.6806 XXXY= -43.6634 XXXZ= -51.3305 YYYX= -31.7867 YYYZ= -1.3227 ZZZX= 10.9450 ZZZY= -6.6893 XXYY= -409.5844 XXZZ= -380.2213 YYZZ= -159.1005 XXYZ= 4.3568 YYXZ= -0.1068 ZZXY= -5.7784 N-N= 6.868332589244D+02 E-N=-2.665438755389D+03 KE= 5.496154425739D+02 Exact polarizability: 114.364 -1.564 108.268 -17.109 0.963 72.431 Approx polarizability: 160.999 2.109 183.377 -32.480 -2.760 117.826 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069960 -0.000053694 0.000032867 2 6 0.000165185 -0.000058418 -0.000043023 3 6 -0.000051304 0.000313504 0.000077273 4 6 -0.000072134 -0.000127053 0.000042921 5 6 0.000156838 0.000098105 -0.000046339 6 6 -0.000028092 0.000126813 0.000112057 7 6 0.000032053 0.000185807 0.000181333 8 6 0.000037953 0.000278574 -0.000457457 9 6 0.000263165 0.001987196 -0.000560611 10 8 -0.000044511 -0.001069943 0.000334497 11 7 -0.000035915 -0.000770590 0.000334993 12 8 -0.000278631 -0.001663567 0.000390572 13 1 0.000083091 0.000093327 -0.000052567 14 1 -0.000059427 -0.000194051 -0.000108343 15 1 0.000049793 0.000017313 0.000079967 16 1 0.000067324 -0.000018524 0.000025909 17 1 -0.000212341 0.000088583 -0.000223570 18 1 -0.000100075 0.000245065 -0.000080829 19 1 0.000205370 0.000889140 0.000042242 20 1 -0.000116224 0.000061484 0.000030460 21 1 0.000057255 -0.000207236 -0.000065523 22 1 -0.000145869 -0.000038184 0.000045316 23 1 0.000096456 -0.000183651 -0.000092145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987196 RMS 0.000401722 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 The nuclear repulsion energy is now 686.8332589244 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) = -554.792534015 A.U. after 10 cycles Convg = 0.3626D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 98.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17340 -19.12269 -14.35178 -10.30624 -10.24436 Alpha occ. eigenvalues -- -10.20355 -10.20292 -10.19681 -10.19571 -10.19338 Alpha occ. eigenvalues -- -10.19272 -10.18953 -1.08589 -1.00477 -0.91562 Alpha occ. eigenvalues -- -0.85846 -0.78584 -0.74761 -0.72975 -0.66076 Alpha occ. eigenvalues -- -0.60895 -0.59203 -0.57910 -0.54452 -0.51309 Alpha occ. eigenvalues -- -0.50020 -0.47256 -0.46211 -0.45611 -0.44313 Alpha occ. eigenvalues -- -0.42545 -0.41872 -0.41327 -0.39796 -0.38685 Alpha occ. eigenvalues -- -0.36419 -0.35539 -0.34151 -0.33990 -0.29903 Alpha occ. eigenvalues -- -0.29351 -0.25531 -0.25463 -0.24631 Alpha virt. eigenvalues -- -0.00883 -0.00805 0.01546 0.06694 0.09584 Alpha virt. eigenvalues -- 0.10824 0.12543 0.13640 0.15028 0.15508 Alpha virt. eigenvalues -- 0.15967 0.16660 0.17138 0.18809 0.19202 Alpha virt. eigenvalues -- 0.20627 0.22442 0.23440 0.26903 0.30273 Alpha virt. eigenvalues -- 0.31634 0.33203 0.33907 0.34436 0.39851 Alpha virt. eigenvalues -- 0.45834 0.49660 0.51304 0.53103 0.53924 Alpha virt. eigenvalues -- 0.55079 0.55546 0.58022 0.58732 0.59349 Alpha virt. eigenvalues -- 0.59732 0.60242 0.60896 0.61592 0.63122 Alpha virt. eigenvalues -- 0.64317 0.65303 0.65603 0.69136 0.70313 Alpha virt. eigenvalues -- 0.71561 0.73193 0.75041 0.77490 0.79342 Alpha virt. eigenvalues -- 0.80845 0.82505 0.83094 0.83859 0.84743 Alpha virt. eigenvalues -- 0.85885 0.86440 0.87847 0.89618 0.90470 Alpha virt. eigenvalues -- 0.92374 0.93602 0.94499 0.96003 0.97766 Alpha virt. eigenvalues -- 1.00373 1.00797 1.02015 1.06286 1.07510 Alpha virt. eigenvalues -- 1.10326 1.10882 1.12414 1.14981 1.15274 Alpha virt. eigenvalues -- 1.18671 1.21504 1.25453 1.26809 1.35975 Alpha virt. eigenvalues -- 1.37895 1.40054 1.42509 1.43783 1.44875 Alpha virt. eigenvalues -- 1.47774 1.47978 1.48842 1.50967 1.53373 Alpha virt. eigenvalues -- 1.55923 1.58843 1.62384 1.72730 1.73174 Alpha virt. eigenvalues -- 1.77270 1.79078 1.80805 1.81208 1.83623 Alpha virt. eigenvalues -- 1.84948 1.88749 1.89347 1.90369 1.91598 Alpha virt. eigenvalues -- 1.94621 1.97168 1.97688 1.99967 2.04040 Alpha virt. eigenvalues -- 2.04707 2.05277 2.08344 2.12296 2.13805 Alpha virt. eigenvalues -- 2.14441 2.16629 2.18466 2.21426 2.25894 Alpha virt. eigenvalues -- 2.27297 2.30398 2.33740 2.36491 2.37641 Alpha virt. eigenvalues -- 2.40726 2.45836 2.48796 2.52511 2.57046 Alpha virt. eigenvalues -- 2.57741 2.62104 2.65680 2.66106 2.69064 Alpha virt. eigenvalues -- 2.71732 2.73997 2.74501 2.76441 2.77672 Alpha virt. eigenvalues -- 2.89001 2.90049 3.01269 3.04683 3.11642 Alpha virt. eigenvalues -- 3.40226 3.82246 3.91792 4.08647 4.11485 Alpha virt. eigenvalues -- 4.12681 4.21975 4.30758 4.34679 4.36301 Alpha virt. eigenvalues -- 4.43675 4.62225 4.72212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.684985 0.548288 -0.023221 -0.034554 -0.022077 0.532921 2 C 0.548288 4.984189 0.511487 -0.034361 -0.046526 -0.044828 3 C -0.023221 0.511487 4.883330 0.544774 -0.025831 -0.047833 4 C -0.034554 -0.034361 0.544774 4.850902 0.552147 -0.035807 5 C -0.022077 -0.046526 -0.025831 0.552147 4.868369 0.519210 6 C 0.532921 -0.044828 -0.047833 -0.035807 0.519210 5.002569 7 C 0.358621 -0.056817 0.006876 0.000313 0.006731 -0.057797 8 C -0.033631 -0.007020 -0.000174 0.000025 -0.000057 -0.002994 9 C -0.005941 0.005544 -0.000026 -0.000005 -0.000001 -0.000018 10 O 0.000234 -0.000241 -0.000007 0.000000 0.000000 0.000004 11 N -0.012214 -0.000300 0.000031 0.000017 -0.000146 0.000174 12 O -0.004594 -0.001499 0.000180 0.000000 0.000000 -0.000059 13 H 0.000650 0.004565 -0.042137 0.360559 -0.042692 0.004761 14 H -0.035648 0.004868 -0.000188 0.000007 0.000171 -0.005991 15 H -0.024588 -0.005487 0.000119 0.000011 -0.000169 0.003680 16 H 0.004357 0.000082 0.000004 0.000000 0.000002 -0.000100 17 H -0.000281 -0.000016 -0.000002 0.000000 0.000007 0.000441 18 H 0.010944 0.000260 -0.000161 -0.000108 0.000364 0.013143 19 H 0.000136 -0.000002 -0.000001 0.000000 0.000001 -0.000026 20 H -0.041746 0.353472 -0.040709 0.004448 0.000307 0.005577 21 H 0.003640 -0.037767 0.357845 -0.042739 0.004523 0.000874 22 H 0.003847 0.000717 0.004599 -0.041656 0.357359 -0.040524 23 H -0.049875 0.006284 0.000274 0.004952 -0.045269 0.353436 7 8 9 10 11 12 1 C 0.358621 -0.033631 -0.005941 0.000234 -0.012214 -0.004594 2 C -0.056817 -0.007020 0.005544 -0.000241 -0.000300 -0.001499 3 C 0.006876 -0.000174 -0.000026 -0.000007 0.000031 0.000180 4 C 0.000313 0.000025 -0.000005 0.000000 0.000017 0.000000 5 C 0.006731 -0.000057 -0.000001 0.000000 -0.000146 0.000000 6 C -0.057797 -0.002994 -0.000018 0.000004 0.000174 -0.000059 7 C 5.218276 0.320084 -0.041156 0.001924 -0.055492 0.003623 8 C 0.320084 5.250966 0.286935 -0.103004 0.249390 -0.091304 9 C -0.041156 0.286935 4.362101 0.311311 -0.048508 0.562381 10 O 0.001924 -0.103004 0.311311 8.239254 -0.025087 -0.067516 11 N -0.055492 0.249390 -0.048508 -0.025087 7.024483 0.001951 12 O 0.003623 -0.091304 0.562381 -0.067516 0.001951 8.052691 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.350984 -0.034948 0.004430 -0.000061 -0.000476 0.000229 15 H 0.348433 -0.035283 -0.002481 0.000304 0.004682 0.010526 16 H -0.030907 0.359278 -0.031423 0.000706 -0.039083 0.000078 17 H 0.001269 -0.024974 0.004199 0.000439 0.308867 -0.000072 18 H -0.007468 -0.039229 -0.000188 0.000912 0.301106 0.000005 19 H 0.001636 -0.005922 -0.033527 0.215650 0.061961 0.003688 20 H -0.008053 -0.000565 0.001198 -0.000092 0.000006 0.010783 21 H -0.000181 0.000000 0.000004 0.000000 0.000000 -0.000004 22 H -0.000175 0.000000 0.000000 0.000000 -0.000002 0.000000 23 H -0.010083 0.000253 0.000032 0.000000 0.000448 0.000000 13 14 15 16 17 18 1 C 0.000650 -0.035648 -0.024588 0.004357 -0.000281 0.010944 2 C 0.004565 0.004868 -0.005487 0.000082 -0.000016 0.000260 3 C -0.042137 -0.000188 0.000119 0.000004 -0.000002 -0.000161 4 C 0.360559 0.000007 0.000011 0.000000 0.000000 -0.000108 5 C -0.042692 0.000171 -0.000169 0.000002 0.000007 0.000364 6 C 0.004761 -0.005991 0.003680 -0.000100 0.000441 0.013143 7 C 0.000007 0.350984 0.348433 -0.030907 0.001269 -0.007468 8 C 0.000000 -0.034948 -0.035283 0.359278 -0.024974 -0.039229 9 C 0.000000 0.004430 -0.002481 -0.031423 0.004199 -0.000188 10 O 0.000000 -0.000061 0.000304 0.000706 0.000439 0.000912 11 N 0.000000 -0.000476 0.004682 -0.039083 0.308867 0.301106 12 O 0.000000 0.000229 0.010526 0.000078 -0.000072 0.000005 13 H 0.587739 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.612344 -0.031531 -0.005661 0.001209 0.000015 15 H 0.000000 -0.031531 0.551767 -0.000325 -0.000133 0.000304 16 H 0.000000 -0.005661 -0.000325 0.573451 -0.008430 0.005864 17 H 0.000000 0.001209 -0.000133 -0.008430 0.424150 -0.027580 18 H 0.000000 0.000015 0.000304 0.005864 -0.027580 0.407930 19 H 0.000000 -0.000040 -0.000146 0.000633 -0.000798 -0.001536 20 H -0.000156 0.000107 0.003214 -0.000015 -0.000001 0.000012 21 H -0.005411 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005468 -0.000009 0.000003 0.000000 0.000000 -0.000010 23 H -0.000181 0.006712 0.000051 -0.000049 0.000239 0.000437 19 20 21 22 23 1 C 0.000136 -0.041746 0.003640 0.003847 -0.049875 2 C -0.000002 0.353472 -0.037767 0.000717 0.006284 3 C -0.000001 -0.040709 0.357845 0.004599 0.000274 4 C 0.000000 0.004448 -0.042739 -0.041656 0.004952 5 C 0.000001 0.000307 0.004523 0.357359 -0.045269 6 C -0.000026 0.005577 0.000874 -0.040524 0.353436 7 C 0.001636 -0.008053 -0.000181 -0.000175 -0.010083 8 C -0.005922 -0.000565 0.000000 0.000000 0.000253 9 C -0.033527 0.001198 0.000004 0.000000 0.000032 10 O 0.215650 -0.000092 0.000000 0.000000 0.000000 11 N 0.061961 0.000006 0.000000 -0.000002 0.000448 12 O 0.003688 0.010783 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000156 -0.005411 -0.005468 -0.000181 14 H -0.000040 0.000107 0.000003 -0.000009 0.006712 15 H -0.000146 0.003214 -0.000004 0.000003 0.000051 16 H 0.000633 -0.000015 0.000000 0.000000 -0.000049 17 H -0.000798 -0.000001 0.000000 0.000000 0.000239 18 H -0.001536 0.000012 -0.000001 -0.000010 0.000437 19 H 0.320172 -0.000022 0.000000 0.000000 -0.000001 20 H -0.000022 0.551180 -0.005064 0.000015 -0.000165 21 H 0.000000 -0.005064 0.584862 -0.000183 0.000018 22 H 0.000000 0.000015 -0.000183 0.593142 -0.005719 23 H -0.000001 -0.000165 0.000018 -0.005719 0.621064 Mulliken atomic charges: 1 1 C 0.139747 2 C -0.184888 3 C -0.129230 4 C -0.128925 5 C -0.126422 6 C -0.200813 7 C -0.350650 8 C -0.087826 9 C 0.625138 10 O -0.574731 11 N -0.771808 12 O -0.481089 13 H 0.137764 14 H 0.133474 15 H 0.177054 16 H 0.171538 17 H 0.321471 18 H 0.334986 19 H 0.438145 20 H 0.166268 21 H 0.139585 22 H 0.134067 23 H 0.117143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.139747 2 C -0.018621 3 C 0.010356 4 C 0.008839 5 C 0.007645 6 C -0.083670 7 C -0.040121 8 C 0.083713 9 C 0.625138 10 O -0.136585 11 N -0.115351 12 O -0.481089 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.019801 2 C -0.070290 3 C 0.012620 4 C -0.026160 5 C -0.001980 6 C -0.057809 7 C 0.089457 8 C 0.233729 9 C 0.977691 10 O -0.729620 11 N -0.501015 12 O -0.706753 13 H 0.020580 14 H -0.050103 15 H -0.002459 16 H -0.044515 17 H 0.142679 18 H 0.182179 19 H 0.403944 20 H 0.065114 21 H 0.017705 22 H 0.014104 23 H 0.011103 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019801 2 C -0.005176 3 C 0.030325 4 C -0.005580 5 C 0.012124 6 C -0.046707 7 C 0.036894 8 C 0.189214 9 C 0.977691 10 O -0.325676 11 N -0.176157 12 O -0.706753 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2158.1659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1031 Y= 4.5336 Z= -0.5777 Tot= 5.0309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0484 YY= -65.8962 ZZ= -71.5495 XY= -10.4114 XZ= -3.6389 YZ= 0.6705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2170 YY= 3.9352 ZZ= -1.7181 XY= -10.4114 XZ= -3.6389 YZ= 0.6705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6329 YYY= 16.1095 ZZZ= -5.5536 XYY= 5.0222 XXY= 22.4089 XXZ= -10.9964 XZZ= -8.6910 YZZ= 3.3248 YYZ= -4.9330 XYZ= 0.0171 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1834.7077 YYYY= -538.8736 ZZZZ= -323.5507 XXXY= -48.1207 XXXZ= -52.6569 YYYX= -34.1149 YYYZ= -1.6665 ZZZX= 11.3739 ZZZY= -7.3097 XXYY= -408.6546 XXZZ= -378.7532 YYZZ= -159.5713 XXYZ= 5.2071 YYXZ= -0.5557 ZZXY= -6.0570 N-N= 6.868332589244D+02 E-N=-2.665423638649D+03 KE= 5.496156429185D+02 Exact polarizability: 114.363 -1.566 108.415 -17.112 0.986 72.542 Approx polarizability: 161.035 2.062 183.669 -32.465 -2.760 118.078 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186338 -0.000018129 0.000094507 2 6 0.000043420 0.000065709 0.000193833 3 6 0.000063047 -0.000047834 0.000138087 4 6 0.000176563 -0.000074960 0.000097104 5 6 0.000082577 0.000090656 0.000158773 6 6 0.000048991 -0.000112368 0.000215218 7 6 0.000023959 -0.000166459 -0.000155955 8 6 0.000119696 0.000499086 -0.000508129 9 6 -0.000614982 0.000336041 -0.002557825 10 8 0.000607288 0.000151589 0.002074871 11 7 0.000256232 -0.000207054 0.001147133 12 8 0.000015625 -0.000629056 0.001325505 13 1 -0.000160824 0.000053751 -0.000122959 14 1 0.000044578 0.000221838 -0.000013572 15 1 -0.000069368 -0.000173623 0.000018139 16 1 -0.000121905 0.000046149 -0.000007113 17 1 -0.000111107 -0.000003690 -0.000333736 18 1 -0.000191611 -0.000051058 -0.000463392 19 1 -0.000099733 -0.000064202 -0.000659228 20 1 -0.000096114 -0.000011977 -0.000160798 21 1 -0.000044681 0.000064095 -0.000173974 22 1 -0.000096358 -0.000052360 -0.000161714 23 1 -0.000061631 0.000083857 -0.000144775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557825 RMS 0.000500124 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. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8332589244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 202 RedAO= T NBF= 202 NBsUse= 202 1.00D-06 NBFU= 202 The nuclear repulsion energy is now 686.8332589244 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) = -554.792192667 A.U. after 10 cycles Convg = 0.3570D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 202 NBasis= 202 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 202 NOA= 44 NOB= 44 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 98.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17721 -19.12289 -14.35497 -10.30691 -10.24331 Alpha occ. eigenvalues -- -10.20217 -10.19784 -10.19657 -10.19584 -10.19450 Alpha occ. eigenvalues -- -10.19320 -10.18861 -1.08865 -1.00595 -0.91752 Alpha occ. eigenvalues -- -0.85809 -0.78440 -0.74742 -0.72944 -0.65966 Alpha occ. eigenvalues -- -0.60868 -0.59320 -0.58113 -0.54566 -0.51354 Alpha occ. eigenvalues -- -0.50064 -0.47298 -0.46142 -0.45576 -0.44366 Alpha occ. eigenvalues -- -0.42520 -0.41857 -0.41311 -0.39622 -0.38722 Alpha occ. eigenvalues -- -0.36395 -0.35595 -0.34062 -0.33937 -0.30087 Alpha occ. eigenvalues -- -0.29579 -0.25550 -0.25444 -0.24628 Alpha virt. eigenvalues -- -0.00863 -0.00765 0.01520 0.06557 0.09391 Alpha virt. eigenvalues -- 0.10887 0.12741 0.13555 0.14783 0.15525 Alpha virt. eigenvalues -- 0.16020 0.16682 0.17203 0.18879 0.19329 Alpha virt. eigenvalues -- 0.20699 0.22558 0.23621 0.27008 0.30195 Alpha virt. eigenvalues -- 0.31681 0.33230 0.34012 0.34455 0.39823 Alpha virt. eigenvalues -- 0.45857 0.49601 0.51526 0.53248 0.53896 Alpha virt. eigenvalues -- 0.55151 0.55528 0.57932 0.58715 0.59297 Alpha virt. eigenvalues -- 0.59725 0.60236 0.60939 0.61663 0.63170 Alpha virt. eigenvalues -- 0.64258 0.65282 0.65623 0.69172 0.70277 Alpha virt. eigenvalues -- 0.71376 0.73173 0.74609 0.77674 0.79530 Alpha virt. eigenvalues -- 0.81134 0.82523 0.83094 0.83674 0.84614 Alpha virt. eigenvalues -- 0.85921 0.86464 0.87944 0.89617 0.90523 Alpha virt. eigenvalues -- 0.92231 0.93496 0.95007 0.96010 0.97852 Alpha virt. eigenvalues -- 1.00260 1.00444 1.01723 1.06177 1.07203 Alpha virt. eigenvalues -- 1.10225 1.10847 1.12298 1.15069 1.15321 Alpha virt. eigenvalues -- 1.18712 1.21627 1.25435 1.26765 1.35694 Alpha virt. eigenvalues -- 1.37924 1.40086 1.42477 1.43729 1.44880 Alpha virt. eigenvalues -- 1.47799 1.48025 1.48804 1.50985 1.53239 Alpha virt. eigenvalues -- 1.55933 1.58864 1.62379 1.72512 1.73060 Alpha virt. eigenvalues -- 1.77210 1.79056 1.80834 1.81208 1.83572 Alpha virt. eigenvalues -- 1.85012 1.88764 1.89433 1.90443 1.91620 Alpha virt. eigenvalues -- 1.94747 1.97216 1.97671 1.99940 2.04015 Alpha virt. eigenvalues -- 2.04669 2.05267 2.08350 2.12315 2.13836 Alpha virt. eigenvalues -- 2.14469 2.16648 2.18366 2.21419 2.25917 Alpha virt. eigenvalues -- 2.27405 2.30412 2.33784 2.36531 2.37828 Alpha virt. eigenvalues -- 2.40566 2.45776 2.48705 2.52442 2.56990 Alpha virt. eigenvalues -- 2.57752 2.62143 2.65650 2.66110 2.69035 Alpha virt. eigenvalues -- 2.71731 2.74014 2.74529 2.76430 2.77434 Alpha virt. eigenvalues -- 2.89131 2.89980 3.01331 3.04729 3.11534 Alpha virt. eigenvalues -- 3.40246 3.81940 3.91459 4.08609 4.11498 Alpha virt. eigenvalues -- 4.12718 4.21985 4.30797 4.34702 4.36299 Alpha virt. eigenvalues -- 4.43889 4.62330 4.72277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682573 0.548731 -0.023385 -0.034328 -0.022450 0.532661 2 C 0.548731 4.979726 0.511892 -0.034462 -0.046307 -0.045154 3 C -0.023385 0.511892 4.884481 0.544777 -0.025585 -0.047737 4 C -0.034328 -0.034462 0.544777 4.854939 0.552296 -0.035806 5 C -0.022450 -0.046307 -0.025585 0.552296 4.870544 0.519284 6 C 0.532661 -0.045154 -0.047737 -0.035806 0.519284 4.999232 7 C 0.356751 -0.055667 0.006790 0.000355 0.006645 -0.056490 8 C -0.032376 -0.007102 -0.000175 0.000027 -0.000061 -0.003077 9 C -0.005980 0.005690 -0.000031 -0.000005 -0.000001 -0.000015 10 O 0.000216 -0.000243 -0.000007 0.000000 0.000000 0.000003 11 N -0.012720 -0.000292 0.000033 0.000018 -0.000152 -0.000091 12 O -0.004538 -0.001472 0.000177 0.000000 0.000000 -0.000057 13 H 0.000635 0.004657 -0.043160 0.359080 -0.043972 0.004859 14 H -0.036270 0.004683 -0.000184 0.000005 0.000190 -0.005582 15 H -0.024939 -0.005156 0.000127 0.000009 -0.000165 0.003499 16 H 0.004242 0.000080 0.000004 0.000000 0.000002 -0.000106 17 H -0.000269 -0.000015 -0.000002 0.000000 0.000006 0.000443 18 H 0.011554 0.000325 -0.000175 -0.000122 0.000401 0.013878 19 H 0.000146 -0.000003 -0.000002 0.000000 0.000001 -0.000027 20 H -0.040408 0.353827 -0.040798 0.004400 0.000323 0.005547 21 H 0.003658 -0.037290 0.357224 -0.044025 0.004558 0.000868 22 H 0.003882 0.000710 0.004648 -0.043066 0.356377 -0.040351 23 H -0.048477 0.006231 0.000293 0.004895 -0.045442 0.353876 7 8 9 10 11 12 1 C 0.356751 -0.032376 -0.005980 0.000216 -0.012720 -0.004538 2 C -0.055667 -0.007102 0.005690 -0.000243 -0.000292 -0.001472 3 C 0.006790 -0.000175 -0.000031 -0.000007 0.000033 0.000177 4 C 0.000355 0.000027 -0.000005 0.000000 0.000018 0.000000 5 C 0.006645 -0.000061 -0.000001 0.000000 -0.000152 0.000000 6 C -0.056490 -0.003077 -0.000015 0.000003 -0.000091 -0.000057 7 C 5.207090 0.323362 -0.040740 0.001959 -0.055282 0.003655 8 C 0.323362 5.252981 0.288246 -0.104076 0.241396 -0.090991 9 C -0.040740 0.288246 4.367392 0.304319 -0.047093 0.564967 10 O 0.001959 -0.104076 0.304319 8.257849 -0.025797 -0.066975 11 N -0.055282 0.241396 -0.047093 -0.025797 7.038863 0.001970 12 O 0.003655 -0.090991 0.564967 -0.066975 0.001970 8.040868 13 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.354708 -0.034693 0.004394 -0.000060 -0.000410 0.000228 15 H 0.352652 -0.034403 -0.002691 0.000291 0.004580 0.010000 16 H -0.029394 0.362212 -0.031221 0.000772 -0.039456 -0.000082 17 H 0.001361 -0.024976 0.004116 0.000425 0.309075 -0.000071 18 H -0.007465 -0.039375 -0.000184 0.000940 0.298362 0.000003 19 H 0.001626 -0.005398 -0.035297 0.214048 0.064225 0.003700 20 H -0.007805 -0.000565 0.001337 -0.000086 0.000008 0.010480 21 H -0.000181 0.000000 0.000005 0.000000 0.000000 -0.000004 22 H -0.000176 0.000000 0.000000 0.000000 -0.000002 0.000000 23 H -0.009609 0.000240 0.000033 0.000000 0.000424 0.000000 13 14 15 16 17 18 1 C 0.000635 -0.036270 -0.024939 0.004242 -0.000269 0.011554 2 C 0.004657 0.004683 -0.005156 0.000080 -0.000015 0.000325 3 C -0.043160 -0.000184 0.000127 0.000004 -0.000002 -0.000175 4 C 0.359080 0.000005 0.000009 0.000000 0.000000 -0.000122 5 C -0.043972 0.000190 -0.000165 0.000002 0.000006 0.000401 6 C 0.004859 -0.005582 0.003499 -0.000106 0.000443 0.013878 7 C 0.000007 0.354708 0.352652 -0.029394 0.001361 -0.007465 8 C 0.000000 -0.034693 -0.034403 0.362212 -0.024976 -0.039375 9 C 0.000000 0.004394 -0.002691 -0.031221 0.004116 -0.000184 10 O 0.000000 -0.000060 0.000291 0.000772 0.000425 0.000940 11 N 0.000000 -0.000410 0.004580 -0.039456 0.309075 0.298362 12 O 0.000000 0.000228 0.010000 -0.000082 -0.000071 0.000003 13 H 0.602109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.594961 -0.029046 -0.005586 0.001188 0.000042 15 H 0.000000 -0.029046 0.530956 -0.000540 -0.000129 0.000299 16 H 0.000000 -0.005586 -0.000540 0.559470 -0.008276 0.005848 17 H 0.000000 0.001188 -0.000129 -0.008276 0.423721 -0.027885 18 H 0.000000 0.000042 0.000299 0.005848 -0.027885 0.415970 19 H 0.000000 -0.000041 -0.000146 0.000672 -0.000868 -0.001662 20 H -0.000157 0.000103 0.003077 -0.000016 -0.000001 0.000012 21 H -0.005563 0.000003 -0.000004 0.000000 0.000000 -0.000001 22 H -0.005645 -0.000009 0.000002 0.000000 0.000000 -0.000010 23 H -0.000183 0.006492 0.000046 -0.000049 0.000241 0.000449 19 20 21 22 23 1 C 0.000146 -0.040408 0.003658 0.003882 -0.048477 2 C -0.000003 0.353827 -0.037290 0.000710 0.006231 3 C -0.000002 -0.040798 0.357224 0.004648 0.000293 4 C 0.000000 0.004400 -0.044025 -0.043066 0.004895 5 C 0.000001 0.000323 0.004558 0.356377 -0.045442 6 C -0.000027 0.005547 0.000868 -0.040351 0.353876 7 C 0.001626 -0.007805 -0.000181 -0.000176 -0.009609 8 C -0.005398 -0.000565 0.000000 0.000000 0.000240 9 C -0.035297 0.001337 0.000005 0.000000 0.000033 10 O 0.214048 -0.000086 0.000000 0.000000 0.000000 11 N 0.064225 0.000008 0.000000 -0.000002 0.000424 12 O 0.003700 0.010480 -0.000004 0.000000 0.000000 13 H 0.000000 -0.000157 -0.005563 -0.005645 -0.000183 14 H -0.000041 0.000103 0.000003 -0.000009 0.006492 15 H -0.000146 0.003077 -0.000004 0.000002 0.000046 16 H 0.000672 -0.000016 0.000000 0.000000 -0.000049 17 H -0.000868 -0.000001 0.000000 0.000000 0.000241 18 H -0.001662 0.000012 -0.000001 -0.000010 0.000449 19 H 0.328661 -0.000023 0.000000 0.000000 -0.000001 20 H -0.000023 0.544910 -0.005046 0.000015 -0.000163 21 H 0.000000 -0.005046 0.590416 -0.000186 0.000018 22 H 0.000000 0.000015 -0.000186 0.601567 -0.005726 23 H -0.000001 -0.000163 0.000018 -0.005726 0.615075 Mulliken atomic charges: 1 1 C 0.141091 2 C -0.183387 3 C -0.129206 4 C -0.128987 5 C -0.126492 6 C -0.199658 7 C -0.354150 8 C -0.091197 9 C 0.622759 10 O -0.583577 11 N -0.777660 12 O -0.471857 13 H 0.127335 14 H 0.144886 15 H 0.191683 16 H 0.181423 17 H 0.321917 18 H 0.328798 19 H 0.430389 20 H 0.171031 21 H 0.135551 22 H 0.127970 23 H 0.121339 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141091 2 C -0.012356 3 C 0.006345 4 C -0.001652 5 C 0.001478 6 C -0.078319 7 C -0.017580 8 C 0.090225 9 C 0.622759 10 O -0.153189 11 N -0.126945 12 O -0.471857 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.026946 2 C -0.070094 3 C 0.013052 4 C -0.028032 5 C -0.001243 6 C -0.059706 7 C 0.083188 8 C 0.230930 9 C 0.976177 10 O -0.740500 11 N -0.506503 12 O -0.694553 13 H 0.011849 14 H -0.040284 15 H 0.009346 16 H -0.035697 17 H 0.141839 18 H 0.178470 19 H 0.398932 20 H 0.068022 21 H 0.014358 22 H 0.009047 23 H 0.014457 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026946 2 C -0.002071 3 C 0.027410 4 C -0.016183 5 C 0.007804 6 C -0.045248 7 C 0.052249 8 C 0.195233 9 C 0.976177 10 O -0.341568 11 N -0.186194 12 O -0.694553 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2158.6417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9387 Y= 4.5428 Z= 0.1183 Tot= 4.9406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.8959 YY= -65.8211 ZZ= -71.4170 XY= -10.2466 XZ= -3.7349 YZ= 0.7778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8512 YY= 4.2235 ZZ= -1.3723 XY= -10.2466 XZ= -3.7349 YZ= 0.7778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6681 YYY= 16.2277 ZZZ= -3.0506 XYY= 4.4673 XXY= 22.6908 XXZ= -7.5366 XZZ= -8.9147 YZZ= 3.4857 YYZ= -3.6489 XYZ= -0.1217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1849.7818 YYYY= -538.5876 ZZZZ= -322.0101 XXXY= -47.0122 XXXZ= -50.8380 YYYX= -33.1163 YYYZ= -1.0571 ZZZX= 10.1276 ZZZY= -6.6219 XXYY= -409.7379 XXZZ= -381.4664 YYZZ= -159.2642 XXYZ= 4.7559 YYXZ= -0.5978 ZZXY= -5.7502 N-N= 6.868332589244D+02 E-N=-2.665405661244D+03 KE= 5.496172283458D+02 Exact polarizability: 114.451 -1.566 108.417 -17.104 0.937 72.371 Approx polarizability: 161.060 2.074 183.727 -32.495 -2.860 117.715 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191440 0.000021787 -0.000084771 2 6 -0.000035799 -0.000070075 -0.000186986 3 6 -0.000063891 0.000050672 -0.000138833 4 6 -0.000177415 0.000083340 -0.000104914 5 6 -0.000085765 -0.000084228 -0.000164799 6 6 -0.000048946 0.000118156 -0.000213443 7 6 -0.000011867 0.000163373 0.000147182 8 6 -0.000123128 -0.000499963 0.000499131 9 6 0.000619230 -0.000333946 0.002556673 10 8 -0.000607316 -0.000167490 -0.002094270 11 7 -0.000261466 0.000199905 -0.001157152 12 8 -0.000017490 0.000615823 -0.001308547 13 1 0.000169306 -0.000047826 0.000115499 14 1 -0.000046905 -0.000215108 0.000027909 15 1 0.000065184 0.000164419 0.000000839 16 1 0.000117934 -0.000047762 0.000019430 17 1 0.000099809 0.000000669 0.000332033 18 1 0.000196113 0.000051072 0.000460813 19 1 0.000100632 0.000064426 0.000652049 20 1 0.000098320 0.000011462 0.000163353 21 1 0.000050982 -0.000061708 0.000172457 22 1 0.000095980 0.000061799 0.000158240 23 1 0.000057940 -0.000078795 0.000148106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556673 RMS 0.000500396 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.5608791409D-03 Isotropic polarizability= 98.43 Bohr**3. 1 2 3 1 0.114413D+03 2 -0.156667D+01 0.108417D+03 3 -0.171090D+02 0.961311D+00 0.724548D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.8977524721D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 19 D= 2.5297772302D-03 Max difference in off-diagonal hyperpolarizabilities= 3.2963894899D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.352732D+02 K= 2 block: 1 2 1 0.230179D+02 2 -0.860780D+00 0.813331D+02 K= 3 block: 1 2 3 1 -0.232221D+02 2 -0.773532D-02 -0.460583D+00 3 -0.216375D+01 0.128561D+02 0.452843D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.0433 -7.5124 0.0006 0.0008 0.0009 9.2138 Low frequencies --- 46.3442 60.5627 89.8157 Diagonal vibrational polarizability: 46.4784272 13.8305574 37.5743278 Diagonal vibrational hyperpolarizability: 90.4926272 31.8635482 -19.0664502 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 -- 46.2853 60.5613 89.7952 Red. masses -- 4.5569 6.7148 5.0754 Frc consts -- 0.0058 0.0145 0.0241 IR Inten -- 2.3818 0.1785 7.7524 Raman Activ -- 6.6313 3.3695 2.5129 Depolar (P) -- 0.7500 0.7403 0.7499 Depolar (U) -- 0.8571 0.8507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.04 0.02 0.06 -0.03 0.08 -0.04 2 6 0.06 -0.04 0.22 -0.10 0.02 0.00 -0.14 0.06 -0.08 3 6 0.04 -0.05 0.20 -0.16 0.01 -0.11 -0.15 -0.03 -0.04 4 6 -0.05 -0.05 -0.02 -0.16 -0.01 -0.14 -0.03 -0.11 0.06 5 6 -0.13 -0.03 -0.20 -0.09 -0.01 -0.05 0.09 -0.10 0.10 6 6 -0.11 -0.01 -0.17 -0.03 0.00 0.05 0.09 0.00 0.04 7 6 -0.01 -0.01 0.05 -0.03 0.04 0.08 0.00 0.15 -0.04 8 6 -0.01 0.00 0.05 0.00 0.02 0.04 -0.06 0.02 0.01 9 6 0.07 0.01 -0.06 0.09 -0.01 0.02 0.11 -0.03 -0.01 10 8 0.06 0.09 -0.06 0.47 -0.14 -0.11 0.02 -0.04 0.02 11 7 -0.05 0.11 0.12 0.05 0.03 0.05 -0.21 0.09 0.03 12 8 0.12 -0.05 -0.15 -0.11 0.06 0.11 0.31 -0.08 -0.06 13 1 -0.07 -0.06 -0.04 -0.21 -0.02 -0.22 -0.03 -0.19 0.10 14 1 0.00 -0.02 0.05 -0.02 0.04 0.06 0.01 0.22 -0.17 15 1 0.00 -0.02 0.04 -0.04 0.05 0.08 0.05 0.25 0.06 16 1 -0.03 -0.08 0.08 -0.04 -0.01 0.01 -0.09 -0.10 0.06 17 1 -0.07 0.09 0.21 -0.15 0.01 -0.01 -0.29 0.06 0.08 18 1 -0.06 0.15 0.09 0.11 0.17 0.20 -0.22 0.19 -0.03 19 1 0.00 0.13 0.02 0.48 -0.14 -0.11 -0.13 -0.01 0.04 20 1 0.12 -0.04 0.36 -0.10 0.03 0.01 -0.22 0.12 -0.13 21 1 0.10 -0.07 0.34 -0.21 0.01 -0.17 -0.25 -0.04 -0.07 22 1 -0.20 -0.02 -0.36 -0.08 -0.03 -0.07 0.18 -0.16 0.17 23 1 -0.16 0.01 -0.30 0.02 0.00 0.10 0.18 0.01 0.06 4 5 6 A A A Frequencies -- 110.3241 209.0721 249.3062 Red. masses -- 4.6720 5.4094 4.1853 Frc consts -- 0.0335 0.1393 0.1533 IR Inten -- 1.0245 4.2737 6.9659 Raman Activ -- 2.2010 2.4396 2.5118 Depolar (P) -- 0.6941 0.7186 0.7312 Depolar (U) -- 0.8194 0.8362 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.16 0.14 0.17 0.10 0.06 -0.10 0.12 2 6 0.05 -0.02 -0.10 0.05 0.15 0.15 0.14 -0.10 0.15 3 6 0.13 -0.03 0.05 -0.06 0.03 0.03 0.09 -0.02 -0.02 4 6 0.17 -0.03 0.12 -0.04 -0.05 -0.11 -0.03 0.03 -0.17 5 6 0.10 -0.02 0.01 0.12 -0.04 -0.05 0.00 0.00 0.03 6 6 0.03 -0.01 -0.13 0.21 0.09 0.06 0.06 -0.08 0.19 7 6 0.04 -0.03 -0.09 0.07 0.11 0.02 -0.02 -0.02 -0.06 8 6 -0.08 0.00 0.06 0.02 -0.13 0.02 -0.02 0.05 -0.10 9 6 -0.07 0.01 0.03 -0.06 -0.11 -0.05 -0.01 0.05 -0.04 10 8 0.11 -0.03 -0.04 -0.06 0.03 -0.06 -0.04 -0.08 -0.03 11 7 -0.23 0.11 0.11 -0.06 -0.07 0.04 -0.18 0.12 -0.09 12 8 -0.20 0.04 0.06 -0.23 -0.15 -0.11 0.03 0.11 0.05 13 1 0.24 -0.04 0.26 -0.14 -0.13 -0.25 -0.12 0.10 -0.38 14 1 0.08 -0.04 -0.07 -0.08 0.20 -0.11 0.00 -0.02 -0.06 15 1 0.11 -0.05 -0.07 0.18 0.18 0.13 -0.16 0.02 -0.08 16 1 -0.03 -0.09 0.21 0.01 -0.19 0.05 0.01 0.00 -0.02 17 1 -0.43 0.07 0.16 -0.17 -0.09 0.07 -0.36 0.09 -0.06 18 1 -0.21 0.32 0.11 -0.04 0.04 0.05 -0.18 0.30 -0.13 19 1 0.08 -0.01 0.00 0.03 0.05 0.02 -0.12 -0.09 -0.10 20 1 0.04 -0.02 -0.13 0.01 0.21 0.23 0.21 -0.15 0.19 21 1 0.17 -0.03 0.12 -0.18 0.01 0.03 0.11 -0.01 -0.08 22 1 0.12 -0.02 0.06 0.17 -0.11 -0.13 -0.05 0.04 0.01 23 1 0.00 -0.01 -0.18 0.33 0.11 0.05 0.06 -0.10 0.28 7 8 9 A A A Frequencies -- 343.1419 350.8673 386.5529 Red. masses -- 1.2856 2.5242 2.1192 Frc consts -- 0.0892 0.1831 0.1866 IR Inten -- 8.0475 19.5685 5.8063 Raman Activ -- 2.5034 0.5638 0.4281 Depolar (P) -- 0.7400 0.5967 0.6872 Depolar (U) -- 0.8506 0.7474 0.8146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.08 0.00 0.02 0.06 -0.01 2 6 0.02 -0.01 0.01 0.01 -0.08 -0.01 0.01 0.06 0.02 3 6 0.02 0.00 -0.01 0.04 -0.01 -0.01 -0.02 0.00 0.01 4 6 0.01 0.00 -0.02 0.01 0.04 -0.01 -0.01 -0.03 -0.02 5 6 0.01 0.00 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 6 6 0.01 -0.01 0.01 -0.05 -0.06 0.03 0.04 0.05 -0.01 7 6 0.00 0.03 0.00 0.04 0.13 -0.01 -0.04 -0.15 0.03 8 6 -0.04 0.02 0.04 -0.01 0.01 0.05 -0.04 0.04 0.03 9 6 -0.02 0.03 0.02 0.00 0.00 0.05 -0.02 0.04 0.03 10 8 0.07 0.01 -0.02 0.07 0.17 0.05 0.06 0.09 0.02 11 7 -0.09 -0.03 0.00 -0.05 -0.13 -0.09 -0.08 -0.10 -0.10 12 8 -0.01 0.00 -0.02 -0.02 -0.07 -0.03 0.05 0.01 0.00 13 1 0.00 0.01 -0.04 0.02 0.08 -0.01 -0.02 -0.06 -0.03 14 1 0.03 0.05 -0.05 0.16 0.25 -0.28 -0.12 -0.35 0.43 15 1 0.01 0.07 0.05 0.03 0.36 0.20 -0.08 -0.48 -0.30 16 1 -0.01 0.06 0.05 0.01 0.06 0.03 0.01 0.10 0.03 17 1 0.61 0.05 0.15 -0.43 -0.14 -0.36 -0.25 -0.09 -0.31 18 1 -0.25 -0.56 -0.36 0.03 0.09 0.06 -0.06 -0.03 -0.06 19 1 -0.18 0.09 0.06 0.25 0.20 0.16 0.12 0.13 0.10 20 1 0.03 -0.02 0.02 0.03 -0.12 -0.05 0.00 0.09 0.06 21 1 0.01 0.00 -0.02 0.10 0.01 -0.03 -0.07 -0.01 0.03 22 1 0.01 0.01 0.02 -0.08 0.06 0.03 0.07 -0.06 0.00 23 1 0.00 -0.01 0.00 -0.09 -0.08 0.06 0.09 0.06 -0.02 10 11 12 A A A Frequencies -- 420.5006 444.3262 487.3696 Red. masses -- 3.0286 3.9789 3.9989 Frc consts -- 0.3155 0.4628 0.5596 IR Inten -- 0.2250 4.0571 5.8210 Raman Activ -- 0.0580 1.8209 3.2050 Depolar (P) -- 0.5027 0.5126 0.3001 Depolar (U) -- 0.6690 0.6778 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.11 -0.03 0.12 0.05 0.00 0.27 2 6 0.09 -0.03 0.19 -0.08 -0.02 -0.06 0.04 0.04 -0.05 3 6 -0.10 0.02 -0.19 -0.08 -0.01 -0.01 0.02 0.04 -0.14 4 6 0.00 0.01 0.02 -0.04 0.02 0.16 0.21 -0.06 0.09 5 6 0.08 -0.01 0.18 -0.10 0.05 -0.06 -0.01 -0.06 -0.14 6 6 -0.11 0.02 -0.19 -0.04 0.04 0.01 0.01 -0.06 -0.04 7 6 0.02 0.00 0.00 0.16 -0.05 0.05 -0.09 0.06 0.19 8 6 0.03 -0.01 -0.01 0.25 -0.08 -0.08 -0.09 0.05 0.04 9 6 0.02 -0.01 -0.01 0.15 -0.04 -0.04 -0.06 0.05 -0.03 10 8 -0.01 0.01 0.00 -0.01 0.04 0.02 -0.03 -0.06 -0.06 11 7 -0.01 0.01 -0.01 -0.15 0.04 -0.09 -0.02 -0.05 -0.01 12 8 -0.01 0.00 0.00 -0.07 0.02 0.03 0.03 0.05 -0.04 13 1 0.01 0.01 0.05 0.02 0.01 0.27 0.27 -0.07 0.20 14 1 0.01 0.01 -0.02 0.10 -0.08 0.12 -0.12 0.10 0.13 15 1 0.01 0.02 0.01 0.03 -0.09 -0.04 -0.17 0.12 0.21 16 1 0.03 -0.03 -0.01 0.23 -0.20 -0.01 -0.11 0.08 -0.01 17 1 -0.05 0.00 0.00 -0.04 0.02 0.09 -0.15 -0.04 -0.17 18 1 -0.01 0.05 -0.03 -0.28 0.06 -0.50 0.02 -0.01 0.12 19 1 0.01 0.01 0.01 -0.12 0.08 0.07 -0.01 -0.09 -0.12 20 1 0.19 -0.05 0.38 -0.18 0.03 -0.16 0.01 -0.01 -0.27 21 1 -0.20 0.04 -0.42 -0.07 0.00 -0.10 -0.15 0.04 -0.32 22 1 0.18 -0.03 0.38 -0.14 0.04 -0.21 -0.16 0.02 -0.31 23 1 -0.24 0.04 -0.41 -0.13 0.03 -0.03 0.01 -0.02 -0.26 13 14 15 A A A Frequencies -- 531.1068 565.1506 619.3693 Red. masses -- 5.9714 4.1660 3.9628 Frc consts -- 0.9924 0.7840 0.8957 IR Inten -- 1.7977 2.5110 4.7466 Raman Activ -- 2.6921 1.8772 1.7984 Depolar (P) -- 0.4129 0.6908 0.3773 Depolar (U) -- 0.5845 0.8171 0.5479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.12 -0.05 -0.04 -0.13 0.02 -0.06 2 6 0.01 0.00 0.00 -0.04 -0.08 0.03 -0.04 0.05 -0.07 3 6 0.02 0.01 -0.02 -0.06 -0.04 0.02 0.07 0.05 0.08 4 6 0.05 -0.01 0.00 -0.12 0.05 0.08 0.02 -0.01 -0.17 5 6 -0.01 -0.02 -0.01 -0.01 0.09 0.00 0.04 -0.06 0.09 6 6 -0.01 -0.03 0.00 0.02 0.06 0.00 -0.07 -0.07 -0.07 7 6 -0.04 0.04 0.01 0.22 -0.02 0.01 0.04 0.06 0.26 8 6 0.03 0.24 -0.05 0.00 0.14 0.14 0.12 0.05 0.07 9 6 -0.03 -0.05 0.18 -0.18 0.14 0.03 0.15 0.03 -0.06 10 8 0.07 -0.08 0.19 -0.02 -0.17 -0.06 -0.06 -0.08 0.00 11 7 0.04 0.26 -0.15 0.00 -0.07 0.01 -0.05 -0.05 -0.02 12 8 -0.12 -0.31 -0.14 0.03 0.02 -0.15 -0.07 0.05 -0.08 13 1 0.05 0.00 0.01 -0.12 0.04 0.09 0.05 -0.01 -0.12 14 1 0.03 -0.13 0.32 0.33 -0.04 0.01 0.12 0.00 0.36 15 1 -0.23 -0.15 -0.24 0.26 -0.01 0.04 0.02 -0.04 0.16 16 1 0.06 0.37 -0.11 0.21 0.32 0.30 -0.01 -0.04 -0.04 17 1 0.16 0.26 -0.08 -0.18 -0.03 -0.30 -0.16 -0.03 -0.19 18 1 0.01 0.18 -0.23 0.04 -0.02 0.11 -0.10 0.01 -0.18 19 1 -0.08 -0.10 0.10 -0.09 -0.24 -0.23 -0.11 -0.14 -0.15 20 1 0.03 -0.02 -0.04 -0.11 0.01 0.06 0.12 -0.04 0.07 21 1 -0.01 0.01 -0.05 0.03 -0.02 -0.05 0.15 0.01 0.39 22 1 -0.04 0.01 -0.03 0.05 0.02 -0.04 0.11 -0.02 0.40 23 1 0.01 -0.02 -0.03 -0.09 0.03 0.06 0.09 -0.08 0.09 16 17 18 A A A Frequencies -- 636.3328 720.1043 745.4219 Red. masses -- 6.2482 2.0815 2.6233 Frc consts -- 1.4906 0.6360 0.8588 IR Inten -- 0.1464 26.8081 28.1075 Raman Activ -- 4.3964 0.5221 1.8330 Depolar (P) -- 0.7486 0.7435 0.1801 Depolar (U) -- 0.8562 0.8529 0.3053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.01 0.07 -0.01 0.12 -0.02 0.00 -0.07 2 6 -0.25 -0.12 0.12 -0.04 0.00 -0.08 0.02 -0.03 0.04 3 6 -0.15 0.30 0.10 0.07 -0.02 0.13 0.01 -0.02 0.01 4 6 0.05 0.13 -0.01 -0.05 0.01 -0.07 0.02 0.00 0.07 5 6 0.28 0.15 -0.13 0.08 -0.01 0.14 0.02 0.01 0.01 6 6 0.14 -0.26 -0.09 -0.04 0.02 -0.08 0.04 0.00 0.05 7 6 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.06 0.02 -0.08 8 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.03 0.04 0.04 9 6 0.00 -0.01 0.00 -0.07 -0.01 0.01 0.22 0.07 -0.03 10 8 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 -0.04 0.12 11 7 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.07 0.05 12 8 0.00 0.00 0.02 0.02 -0.01 0.02 -0.07 0.05 -0.10 13 1 -0.08 -0.28 0.02 -0.27 0.05 -0.50 -0.21 0.05 -0.38 14 1 -0.02 -0.08 0.07 -0.03 0.01 -0.03 -0.03 -0.05 0.04 15 1 -0.06 -0.10 -0.08 -0.02 0.04 0.04 -0.04 -0.07 -0.16 16 1 -0.01 -0.02 -0.02 0.05 0.03 0.01 -0.15 -0.13 0.00 17 1 0.02 0.00 0.04 -0.01 0.01 0.03 0.01 -0.05 -0.06 18 1 0.00 0.00 0.01 0.00 0.04 -0.02 0.01 -0.13 0.16 19 1 0.01 0.02 0.03 0.01 0.03 0.03 -0.02 -0.15 -0.12 20 1 -0.17 -0.23 0.05 -0.23 0.04 -0.43 -0.10 0.00 -0.17 21 1 -0.01 0.34 0.02 -0.06 0.01 -0.14 -0.17 0.02 -0.40 22 1 0.18 0.27 -0.08 -0.06 0.01 -0.16 -0.19 0.05 -0.43 23 1 0.01 -0.29 -0.03 -0.23 0.06 -0.46 -0.13 0.03 -0.23 19 20 21 A A A Frequencies -- 769.0562 791.9145 853.4134 Red. masses -- 3.8181 2.9099 2.7123 Frc consts -- 1.3305 1.0752 1.1639 IR Inten -- 17.8444 6.7920 4.9545 Raman Activ -- 12.0060 4.5124 1.6891 Depolar (P) -- 0.0642 0.1433 0.3111 Depolar (U) -- 0.1206 0.2506 0.4745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.04 0.08 -0.01 0.16 -0.07 0.01 -0.11 2 6 0.01 0.16 0.06 -0.03 0.02 -0.05 0.02 -0.03 0.02 3 6 -0.03 0.19 0.03 0.00 0.01 0.01 0.02 -0.06 0.00 4 6 0.15 -0.05 -0.02 -0.04 0.00 -0.09 0.00 0.00 0.07 5 6 -0.12 -0.14 0.04 0.00 0.00 -0.01 0.06 0.05 -0.03 6 6 -0.07 -0.12 0.08 -0.03 0.02 -0.06 0.03 0.05 -0.02 7 6 0.09 -0.07 -0.12 -0.06 -0.06 -0.12 -0.07 -0.07 0.18 8 6 0.14 -0.06 -0.01 0.01 -0.07 -0.06 0.04 -0.15 -0.06 9 6 -0.12 0.08 0.05 0.02 0.15 0.05 -0.09 0.10 0.06 10 8 0.04 -0.03 0.00 0.05 -0.03 0.15 0.06 -0.01 0.07 11 7 0.01 -0.03 0.04 -0.01 -0.06 0.03 0.00 0.02 -0.09 12 8 0.03 0.01 -0.04 -0.02 0.05 -0.12 0.02 0.03 -0.06 13 1 0.02 -0.03 -0.27 0.21 -0.06 0.41 -0.18 0.01 -0.27 14 1 0.08 -0.01 -0.23 -0.19 0.05 -0.28 -0.11 0.13 -0.20 15 1 0.14 0.00 -0.05 -0.14 0.09 -0.02 0.05 0.16 0.44 16 1 0.35 0.09 0.17 0.08 -0.06 0.05 0.01 -0.02 -0.19 17 1 -0.13 -0.06 0.07 -0.02 -0.09 0.20 -0.05 -0.06 0.31 18 1 -0.05 0.11 -0.17 0.03 0.03 0.13 0.02 0.27 -0.10 19 1 -0.13 0.00 0.01 -0.08 -0.12 -0.09 -0.23 0.01 0.01 20 1 0.03 0.10 -0.06 -0.01 0.02 -0.02 0.01 -0.02 0.04 21 1 -0.36 0.16 -0.09 0.16 -0.02 0.36 -0.06 -0.03 -0.27 22 1 -0.38 0.05 -0.10 0.22 -0.05 0.41 0.08 -0.01 -0.15 23 1 -0.03 -0.09 -0.07 0.05 0.01 0.05 0.16 0.03 0.23 22 23 24 A A A Frequencies -- 868.2959 880.8603 917.2274 Red. masses -- 1.2737 1.4683 1.6492 Frc consts -- 0.5658 0.6713 0.8175 IR Inten -- 3.1435 136.4895 30.1820 Raman Activ -- 4.9638 0.8512 7.0500 Depolar (P) -- 0.7204 0.6902 0.6357 Depolar (U) -- 0.8375 0.8167 0.7773 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 -0.03 0.02 0.00 2 6 -0.02 0.00 -0.05 -0.01 0.02 -0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.01 -0.07 -0.02 0.03 0.00 0.02 -0.05 -0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 5 6 0.04 0.00 0.06 -0.02 -0.02 0.03 0.02 0.02 -0.01 6 6 0.04 0.00 0.07 -0.01 -0.01 0.01 0.00 0.01 -0.01 7 6 -0.02 0.00 0.02 0.07 -0.04 0.03 -0.06 0.08 -0.01 8 6 0.02 -0.02 -0.01 -0.07 -0.04 0.02 0.12 0.00 -0.04 9 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.08 0.02 0.03 10 8 0.01 0.00 0.00 -0.03 0.02 0.03 -0.02 0.00 0.00 11 7 0.01 0.00 0.01 -0.05 0.04 -0.11 -0.02 -0.03 0.10 12 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 -0.01 -0.01 13 1 0.02 -0.01 0.06 0.00 0.00 -0.02 -0.04 0.03 -0.08 14 1 -0.03 0.02 -0.02 0.11 -0.01 -0.03 -0.17 0.01 0.16 15 1 -0.02 0.02 0.04 0.16 0.00 0.10 -0.21 -0.04 -0.18 16 1 0.02 0.01 -0.03 -0.08 -0.09 0.04 0.14 0.03 -0.04 17 1 -0.07 -0.01 -0.01 0.31 0.04 0.25 -0.02 -0.03 0.04 18 1 -0.02 0.03 -0.08 0.10 -0.02 0.29 -0.17 -0.07 -0.31 19 1 -0.09 0.02 0.03 0.67 -0.25 -0.30 0.71 -0.24 -0.24 20 1 0.20 -0.05 0.39 0.04 0.02 0.08 0.02 -0.05 0.05 21 1 0.25 -0.05 0.44 0.00 0.02 0.10 0.05 -0.03 -0.06 22 1 -0.19 0.04 -0.42 -0.09 0.01 -0.07 0.04 0.01 -0.01 23 1 -0.23 0.06 -0.46 -0.03 -0.01 -0.05 0.05 0.00 0.08 25 26 27 A A A Frequencies -- 933.4924 941.9199 976.0538 Red. masses -- 1.3878 1.5021 1.3365 Frc consts -- 0.7125 0.7852 0.7502 IR Inten -- 24.9925 34.7302 1.0894 Raman Activ -- 0.6434 2.9108 0.4564 Depolar (P) -- 0.3412 0.6967 0.3477 Depolar (U) -- 0.5088 0.8213 0.5160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 -0.02 0.02 -0.04 0.01 0.00 0.02 2 6 0.03 0.01 0.05 0.01 -0.04 0.04 -0.04 0.01 -0.08 3 6 0.01 0.00 0.03 0.02 -0.03 0.01 0.02 0.00 0.04 4 6 -0.04 0.00 -0.07 -0.02 0.02 -0.04 0.02 0.00 0.05 5 6 0.00 0.01 -0.04 -0.02 0.00 -0.01 -0.05 0.01 -0.09 6 6 0.05 0.00 0.08 0.02 -0.03 0.05 0.03 -0.02 0.06 7 6 -0.03 -0.07 0.04 0.03 0.13 0.01 0.01 0.00 0.00 8 6 0.00 0.00 0.01 0.04 -0.04 -0.01 -0.01 0.00 0.00 9 6 0.01 0.00 -0.01 -0.05 0.02 0.02 0.00 0.00 0.00 10 8 -0.01 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 11 7 0.01 0.03 0.01 -0.02 -0.04 -0.05 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.19 -0.07 0.41 0.15 0.04 0.25 -0.16 0.03 -0.30 14 1 0.04 0.03 -0.18 -0.07 -0.05 0.39 0.00 0.00 0.01 15 1 0.07 0.08 0.21 0.01 -0.17 -0.28 0.00 0.00 -0.01 16 1 -0.02 0.02 -0.04 0.01 -0.05 -0.04 0.00 0.00 0.01 17 1 -0.07 0.06 -0.20 0.10 -0.11 0.45 0.00 0.00 0.01 18 1 -0.10 -0.04 -0.27 0.14 0.15 0.34 0.01 0.00 0.03 19 1 0.21 -0.07 -0.05 -0.21 0.05 0.01 -0.02 0.00 0.00 20 1 -0.17 0.06 -0.33 -0.11 -0.02 -0.20 0.24 -0.04 0.44 21 1 -0.10 0.01 -0.15 0.01 -0.01 -0.12 -0.11 0.02 -0.21 22 1 0.12 -0.03 0.16 -0.01 0.02 0.08 0.27 -0.05 0.54 23 1 -0.23 0.07 -0.46 -0.14 0.01 -0.27 -0.19 0.04 -0.37 28 29 30 A A A Frequencies -- 1003.3480 1017.9487 1040.7250 Red. masses -- 1.2618 6.1497 2.1867 Frc consts -- 0.7484 3.7545 1.3954 IR Inten -- 1.0149 0.5371 70.7746 Raman Activ -- 0.3538 23.7307 4.0619 Depolar (P) -- 0.6307 0.0914 0.2298 Depolar (U) -- 0.7736 0.1675 0.3737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.07 0.02 -0.01 2 6 0.03 -0.01 0.07 -0.26 -0.28 0.09 -0.03 -0.04 0.00 3 6 -0.04 0.01 -0.09 0.00 0.06 0.02 0.01 0.04 0.00 4 6 0.04 -0.01 0.06 0.32 -0.10 -0.18 0.00 0.03 0.00 5 6 -0.02 0.00 -0.04 -0.04 -0.05 0.01 -0.07 -0.06 0.03 6 6 0.01 0.00 0.01 -0.05 0.39 0.08 0.01 -0.04 -0.02 7 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.11 0.06 0.05 8 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.14 -0.07 -0.13 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.08 11 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 0.03 0.08 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.03 13 1 -0.20 0.04 -0.42 0.34 -0.10 -0.16 0.02 0.14 0.00 14 1 0.00 0.00 0.02 -0.03 0.00 -0.03 -0.06 -0.01 0.23 15 1 0.03 -0.01 0.01 -0.02 0.02 0.01 0.41 -0.20 -0.09 16 1 -0.01 -0.01 -0.01 0.02 0.00 0.05 -0.36 -0.18 -0.37 17 1 0.00 0.00 0.01 0.02 0.01 -0.02 -0.17 0.05 -0.28 18 1 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.13 -0.11 -0.34 19 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.05 0.00 0.06 20 1 -0.24 0.04 -0.44 -0.21 -0.32 0.18 -0.03 -0.03 0.03 21 1 0.29 -0.05 0.54 0.00 0.07 -0.08 0.11 0.07 -0.06 22 1 0.14 -0.03 0.29 0.01 -0.07 0.01 -0.11 -0.03 0.04 23 1 -0.07 0.02 -0.14 -0.03 0.42 0.00 0.08 -0.04 0.00 31 32 33 A A A Frequencies -- 1060.6545 1091.8805 1122.8120 Red. masses -- 2.2001 1.9468 1.5934 Frc consts -- 1.4583 1.3675 1.1835 IR Inten -- 7.3923 2.1692 7.9260 Raman Activ -- 9.8527 3.5158 0.5498 Depolar (P) -- 0.1030 0.7250 0.6810 Depolar (U) -- 0.1868 0.8406 0.8102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.01 0.06 0.02 -0.02 -0.03 0.01 2 6 0.04 -0.06 -0.02 -0.05 -0.04 0.02 0.08 -0.01 -0.04 3 6 0.03 0.19 0.00 0.03 -0.04 -0.02 -0.02 0.06 0.02 4 6 -0.13 0.03 0.07 -0.01 0.06 0.01 -0.02 -0.07 0.01 5 6 -0.06 -0.16 0.02 -0.03 -0.03 0.01 0.06 0.03 -0.03 6 6 0.06 0.06 -0.02 0.04 -0.05 -0.03 -0.07 0.05 0.04 7 6 -0.04 -0.01 0.01 -0.05 0.03 -0.04 0.01 0.07 -0.01 8 6 0.03 0.03 0.01 0.03 -0.11 0.16 0.00 -0.08 0.04 9 6 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.02 10 8 -0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.02 11 7 -0.01 -0.02 0.00 0.03 0.09 -0.08 0.02 0.05 -0.02 12 8 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 0.02 -0.01 13 1 -0.15 -0.02 0.08 0.06 0.28 0.00 -0.14 -0.46 0.03 14 1 0.02 0.01 -0.04 -0.43 0.06 0.00 -0.11 0.01 0.14 15 1 -0.15 0.06 0.03 0.16 -0.08 -0.06 0.05 -0.08 -0.13 16 1 0.04 0.07 -0.01 0.16 -0.22 0.44 -0.01 -0.24 0.16 17 1 0.02 -0.03 0.10 0.05 0.16 -0.38 0.02 0.09 -0.24 18 1 0.01 0.04 0.05 0.02 -0.07 -0.05 0.01 -0.08 -0.02 19 1 0.00 0.00 -0.02 -0.01 0.02 0.06 -0.01 0.02 0.06 20 1 0.23 -0.30 -0.15 -0.09 0.02 0.07 0.30 -0.27 -0.18 21 1 0.34 0.29 -0.15 0.22 0.01 -0.12 -0.17 0.02 0.09 22 1 0.18 -0.47 -0.14 -0.09 0.02 0.04 0.19 -0.12 -0.11 23 1 0.33 0.13 -0.17 0.25 -0.01 -0.08 -0.39 -0.03 0.21 34 35 36 A A A Frequencies -- 1182.4649 1193.7253 1217.1835 Red. masses -- 1.4423 1.1042 1.2229 Frc consts -- 1.1881 0.9271 1.0675 IR Inten -- 6.3079 0.1019 1.5776 Raman Activ -- 9.3244 4.0666 8.0163 Depolar (P) -- 0.5125 0.7498 0.7092 Depolar (U) -- 0.6777 0.8570 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.01 0.00 0.01 -0.04 0.02 0.03 2 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.04 0.04 0.02 3 6 -0.01 0.01 0.00 -0.04 -0.01 0.02 0.06 -0.01 -0.03 4 6 0.00 -0.01 0.00 0.02 0.06 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.04 -0.03 -0.02 6 6 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.01 0.03 7 6 -0.04 0.02 -0.05 0.00 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.04 -0.02 0.12 0.00 0.00 0.00 -0.01 0.01 -0.01 9 6 0.07 0.02 0.05 0.01 0.00 0.00 0.00 -0.01 -0.01 10 8 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 11 7 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.12 0.00 0.19 0.63 -0.04 -0.01 -0.05 0.00 14 1 -0.20 0.00 0.02 -0.02 0.00 -0.01 0.03 -0.01 -0.01 15 1 0.41 -0.11 0.01 0.05 -0.01 0.00 0.10 -0.02 0.01 16 1 -0.07 0.39 -0.24 0.01 0.04 -0.01 0.05 0.06 0.02 17 1 -0.12 -0.13 0.36 -0.01 -0.01 0.02 0.00 -0.01 0.03 18 1 -0.08 0.30 -0.46 -0.01 0.01 -0.03 0.00 0.00 0.01 19 1 0.01 -0.05 -0.13 0.00 0.00 -0.01 0.01 0.00 0.01 20 1 0.05 -0.06 0.00 0.08 -0.11 -0.05 -0.26 0.31 0.17 21 1 0.01 0.02 0.00 -0.38 -0.10 0.19 0.52 0.12 -0.26 22 1 -0.04 0.04 0.03 0.32 -0.38 -0.20 0.29 -0.33 -0.18 23 1 -0.11 -0.04 0.09 -0.18 -0.05 0.08 -0.37 -0.10 0.18 37 38 39 A A A Frequencies -- 1224.1040 1232.3247 1252.1324 Red. masses -- 2.1560 2.2358 1.5761 Frc consts -- 1.9034 2.0005 1.4559 IR Inten -- 0.3289 15.9376 4.1920 Raman Activ -- 13.7841 5.1908 5.2533 Depolar (P) -- 0.0992 0.7356 0.5311 Depolar (U) -- 0.1805 0.8477 0.6938 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.11 -0.11 0.09 0.02 -0.06 -0.08 -0.03 0.06 2 6 0.01 0.04 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.01 3 6 -0.01 0.07 0.01 -0.02 0.02 0.01 0.03 -0.02 -0.02 4 6 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 5 6 -0.06 -0.03 0.03 -0.02 -0.03 0.00 0.01 0.03 0.00 6 6 0.03 -0.01 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 7 6 -0.09 0.04 0.02 -0.01 -0.02 0.05 0.00 0.01 -0.06 8 6 0.04 -0.03 0.10 0.03 0.02 -0.09 0.01 -0.05 0.06 9 6 -0.05 -0.01 -0.03 0.08 0.11 0.19 0.00 0.07 0.11 10 8 0.01 -0.02 0.01 -0.02 0.04 -0.11 -0.01 0.01 -0.06 11 7 0.01 0.01 -0.02 -0.03 0.01 0.02 0.03 0.02 -0.02 12 8 0.01 0.02 -0.01 -0.01 -0.08 0.04 0.00 -0.03 0.01 13 1 0.04 0.07 -0.01 -0.01 -0.05 0.00 0.02 0.05 0.00 14 1 0.11 -0.03 0.10 -0.50 0.13 -0.09 0.57 -0.16 0.07 15 1 -0.48 0.14 -0.02 0.09 -0.02 0.08 -0.07 0.01 -0.08 16 1 -0.25 -0.20 -0.18 -0.01 -0.26 0.07 -0.39 -0.47 -0.18 17 1 0.01 0.01 0.02 0.01 0.08 -0.29 -0.05 0.01 -0.07 18 1 -0.01 0.06 -0.08 0.03 -0.20 0.26 -0.02 0.02 -0.15 19 1 0.04 0.04 0.12 -0.20 -0.11 -0.42 -0.11 -0.05 -0.21 20 1 -0.28 0.41 0.20 -0.06 0.07 0.02 -0.01 0.02 0.02 21 1 -0.10 0.05 0.05 0.02 0.03 -0.01 0.04 -0.02 -0.02 22 1 -0.05 -0.05 0.02 -0.06 0.02 0.03 0.10 -0.07 -0.06 23 1 -0.32 -0.11 0.17 -0.27 -0.10 0.11 0.22 0.08 -0.08 40 41 42 A A A Frequencies -- 1302.0876 1360.0985 1373.2750 Red. masses -- 1.6603 3.8490 1.3414 Frc consts -- 1.6585 4.1951 1.4905 IR Inten -- 13.0956 0.3133 2.3333 Raman Activ -- 5.3009 2.8834 2.5368 Depolar (P) -- 0.4565 0.6418 0.5515 Depolar (U) -- 0.6268 0.7818 0.7109 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 0.05 0.23 -0.01 0.00 0.07 0.00 2 6 0.00 -0.02 -0.01 0.11 -0.13 -0.07 -0.06 0.05 0.04 3 6 -0.02 -0.01 0.01 -0.17 -0.05 0.08 0.00 -0.02 0.00 4 6 0.00 0.02 0.00 0.05 0.19 -0.01 -0.02 -0.08 0.00 5 6 0.01 -0.02 -0.01 0.12 -0.15 -0.08 0.00 -0.01 0.00 6 6 -0.02 -0.01 0.01 -0.17 -0.05 0.08 0.07 0.01 -0.03 7 6 -0.08 -0.03 -0.04 0.06 -0.05 0.00 0.05 -0.04 0.00 8 6 0.15 0.10 0.03 -0.03 0.01 0.04 0.00 0.02 0.03 9 6 -0.07 -0.02 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 10 8 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 7 -0.06 -0.01 0.01 0.03 -0.01 -0.02 0.01 -0.01 -0.01 12 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 0.00 -0.06 -0.18 0.01 0.09 0.29 -0.02 14 1 0.00 -0.02 -0.08 0.19 0.00 -0.13 -0.06 0.04 -0.11 15 1 0.57 -0.07 0.17 -0.59 0.14 -0.06 -0.29 0.06 -0.04 16 1 -0.35 -0.20 -0.47 -0.19 -0.22 0.00 -0.15 -0.11 -0.08 17 1 0.13 0.05 -0.09 -0.04 -0.05 0.13 0.00 -0.02 0.06 18 1 0.05 -0.06 0.31 -0.02 0.09 -0.20 0.00 0.04 -0.05 19 1 0.05 0.06 0.19 0.02 0.01 0.03 0.02 0.02 0.05 20 1 0.07 -0.08 -0.01 -0.05 0.06 0.02 0.31 -0.40 -0.21 21 1 0.04 0.01 -0.02 0.21 0.05 -0.11 0.28 0.06 -0.14 22 1 -0.03 0.03 0.02 -0.12 0.15 0.09 -0.18 0.21 0.11 23 1 -0.03 -0.02 0.03 0.10 0.03 -0.06 -0.42 -0.12 0.19 43 44 45 A A A Frequencies -- 1383.1681 1415.1331 1463.1382 Red. masses -- 1.3819 1.3292 1.5358 Frc consts -- 1.5576 1.5683 1.9372 IR Inten -- 12.3739 7.4011 447.5130 Raman Activ -- 16.0083 6.5881 3.1470 Depolar (P) -- 0.5031 0.7305 0.7209 Depolar (U) -- 0.6694 0.8443 0.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.14 0.03 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 8 6 -0.01 -0.03 -0.06 0.02 -0.14 0.04 -0.02 -0.03 -0.04 9 6 0.01 -0.01 0.00 0.02 0.01 0.01 0.06 0.05 0.12 10 8 0.01 0.01 0.01 0.00 0.00 -0.01 -0.05 -0.07 -0.08 11 7 0.01 0.00 0.00 -0.04 0.05 0.02 0.00 0.02 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 13 1 0.03 0.11 0.00 0.02 0.05 0.00 0.00 0.01 0.00 14 1 0.62 -0.19 0.21 0.16 -0.03 0.00 0.07 -0.03 0.04 15 1 0.30 0.02 0.17 -0.17 -0.01 -0.09 0.04 0.00 0.02 16 1 0.30 0.02 0.35 0.09 0.62 -0.49 0.07 0.02 0.05 17 1 -0.03 0.00 -0.02 0.06 0.14 -0.33 -0.01 0.00 0.05 18 1 -0.01 -0.04 -0.02 0.02 -0.17 0.29 0.01 -0.08 0.05 19 1 -0.06 -0.04 -0.14 -0.06 -0.02 -0.09 0.39 0.26 0.84 20 1 0.08 -0.09 -0.04 0.03 -0.02 -0.02 -0.01 0.01 0.00 21 1 0.11 0.04 -0.05 0.07 0.02 -0.04 0.01 0.01 -0.01 22 1 -0.14 0.14 0.09 -0.03 0.04 0.02 -0.01 0.01 0.01 23 1 -0.20 -0.05 0.11 -0.01 0.00 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1502.0565 1509.9846 1546.2075 Red. masses -- 2.1782 1.1086 2.1873 Frc consts -- 2.8954 1.4893 3.0810 IR Inten -- 6.2930 8.6261 10.5940 Raman Activ -- 0.4945 10.2445 0.9745 Depolar (P) -- 0.6562 0.7363 0.5722 Depolar (U) -- 0.7924 0.8482 0.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.01 -0.02 0.00 0.00 -0.12 0.04 0.07 2 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 -0.11 -0.03 3 6 0.11 -0.05 -0.06 0.00 0.00 0.00 0.13 0.07 -0.06 4 6 0.04 0.12 -0.01 0.00 0.00 0.00 -0.09 0.02 0.05 5 6 -0.12 0.03 0.06 0.01 0.00 0.00 0.06 -0.13 -0.05 6 6 0.07 -0.08 -0.04 0.00 0.00 0.00 0.09 0.07 -0.04 7 6 -0.01 -0.03 0.00 0.04 -0.02 -0.08 0.03 -0.01 -0.01 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 -0.58 0.03 0.00 0.01 0.00 -0.10 0.04 0.06 14 1 0.21 -0.06 -0.02 -0.25 -0.30 0.59 0.04 0.01 -0.05 15 1 -0.16 0.08 0.05 -0.04 0.54 0.44 0.02 -0.04 -0.04 16 1 0.01 0.03 -0.02 -0.02 0.02 -0.05 -0.02 0.00 -0.03 17 1 0.00 0.01 -0.02 0.00 0.01 -0.03 -0.01 0.00 0.01 18 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 19 1 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.06 -0.25 -0.06 0.00 0.00 0.00 -0.32 0.29 0.19 21 1 -0.31 -0.18 0.14 -0.01 0.00 0.00 -0.43 -0.06 0.21 22 1 0.16 -0.34 -0.12 -0.01 0.02 0.01 -0.31 0.30 0.19 23 1 -0.19 -0.16 0.08 0.01 0.00 0.00 -0.39 -0.04 0.19 49 50 51 A A A Frequencies -- 1641.0979 1663.8146 1695.2247 Red. masses -- 5.3557 5.4508 1.0915 Frc consts -- 8.4984 8.8904 1.8481 IR Inten -- 1.8588 2.5112 18.8766 Raman Activ -- 8.8794 28.5031 6.7877 Depolar (P) -- 0.7491 0.6009 0.7377 Depolar (U) -- 0.8566 0.7507 0.8491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.28 0.02 0.18 -0.05 -0.10 0.00 0.00 0.00 2 6 -0.03 0.20 0.03 -0.22 0.16 0.13 0.00 0.00 0.00 3 6 -0.11 -0.17 0.04 0.25 -0.01 -0.13 0.00 0.00 0.00 4 6 0.10 0.35 -0.02 -0.12 0.04 0.06 0.00 0.00 0.00 5 6 0.00 -0.22 -0.02 0.21 -0.14 -0.12 0.00 0.00 0.00 6 6 0.14 0.15 -0.05 -0.27 0.00 0.14 0.01 0.00 0.00 7 6 0.01 0.03 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 -0.47 0.03 -0.13 0.04 0.07 0.00 0.00 0.00 14 1 -0.18 0.03 0.04 0.00 0.01 0.00 0.02 0.00 0.01 15 1 0.13 -0.06 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.01 0.02 0.00 0.03 0.01 -0.02 0.03 17 1 0.00 0.00 0.01 0.04 0.01 -0.03 0.57 0.15 -0.34 18 1 0.00 0.00 -0.01 0.00 0.05 -0.01 0.02 0.71 -0.09 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.05 20 1 0.23 -0.10 -0.13 0.19 -0.36 -0.13 -0.01 0.01 0.00 21 1 0.18 -0.12 -0.10 -0.28 -0.16 0.13 0.00 0.00 0.00 22 1 -0.23 0.03 0.12 -0.14 0.29 0.10 0.00 0.00 0.00 23 1 -0.27 0.05 0.14 0.33 0.16 -0.15 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1862.7571 3050.6863 3063.1525 Red. masses -- 9.2633 1.0778 1.0717 Frc consts -- 18.9378 5.9099 5.9248 IR Inten -- 225.2957 12.3746 36.1291 Raman Activ -- 5.7062 54.3245 152.5388 Depolar (P) -- 0.1989 0.6397 0.1145 Depolar (U) -- 0.3318 0.7803 0.2054 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.00 -0.04 -0.05 8 6 -0.01 -0.04 0.01 -0.05 0.03 0.04 0.03 -0.02 -0.02 9 6 0.02 0.57 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.35 0.24 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 -0.04 0.08 0.07 0.44 0.22 0.11 0.68 0.34 15 1 0.04 0.05 0.03 -0.06 -0.16 0.15 -0.09 -0.23 0.23 16 1 0.01 0.01 -0.01 0.62 -0.35 -0.43 -0.41 0.22 0.28 17 1 0.03 -0.01 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 18 1 0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.22 0.20 0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 55 56 57 A A A Frequencies -- 3118.8940 3167.8364 3185.5941 Red. masses -- 1.0987 1.0874 1.0867 Frc consts -- 6.2968 6.4295 6.4972 IR Inten -- 4.6480 12.1739 1.3470 Raman Activ -- 55.1234 48.4377 81.3685 Depolar (P) -- 0.5160 0.5229 0.6481 Depolar (U) -- 0.6807 0.6867 0.7865 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 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 0.03 5 6 0.00 0.00 0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.01 -0.08 -0.02 0.00 0.02 0.00 7 6 0.02 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.09 -0.03 -0.05 0.55 -0.18 -0.30 14 1 -0.05 -0.34 -0.18 0.00 0.03 0.01 0.00 -0.01 0.00 15 1 -0.24 -0.61 0.64 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.00 -0.01 0.00 -0.11 -0.11 0.04 21 1 0.00 0.00 0.00 -0.01 0.05 0.01 -0.10 0.54 0.10 22 1 0.00 0.00 0.00 -0.23 -0.24 0.09 -0.27 -0.27 0.11 23 1 0.00 0.02 0.00 -0.15 0.90 0.19 0.04 -0.25 -0.05 58 59 60 A A A Frequencies -- 3195.5544 3207.5694 3217.2577 Red. masses -- 1.0913 1.0952 1.0950 Frc consts -- 6.5658 6.6388 6.6779 IR Inten -- 25.2461 22.7686 5.8769 Raman Activ -- 85.0363 138.9010 148.5030 Depolar (P) -- 0.7014 0.1509 0.1104 Depolar (U) -- 0.8245 0.2622 0.1989 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 -0.01 -0.02 0.00 -0.02 -0.02 0.01 -0.05 -0.05 0.02 3 6 -0.01 0.06 0.01 0.00 0.03 0.00 0.01 -0.04 -0.01 4 6 -0.01 0.00 0.00 -0.05 0.02 0.03 0.02 0.00 -0.01 5 6 0.04 0.04 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.00 6 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.10 -0.03 -0.05 0.58 -0.20 -0.32 -0.20 0.06 0.11 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.16 0.17 -0.06 0.27 0.28 -0.11 0.58 0.59 -0.24 21 1 0.11 -0.63 -0.12 0.04 -0.28 -0.05 -0.07 0.40 0.07 22 1 -0.45 -0.46 0.18 0.33 0.35 -0.13 -0.08 -0.09 0.03 23 1 0.04 -0.21 -0.04 -0.02 0.12 0.03 0.01 -0.04 -0.01 61 62 63 A A A Frequencies -- 3368.4276 3474.1602 3570.3540 Red. masses -- 1.0644 1.0519 1.0918 Frc consts -- 7.1156 7.4804 8.1999 IR Inten -- 224.1485 9.9997 13.2302 Raman Activ -- 50.2672 97.3363 66.5842 Depolar (P) -- 0.1046 0.1025 0.5980 Depolar (U) -- 0.1894 0.1859 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 -0.05 -0.03 0.02 0.04 -0.06 -0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 17 1 -0.01 0.04 0.01 -0.11 0.49 0.10 -0.14 0.83 0.18 18 1 0.05 -0.01 -0.02 0.80 -0.10 -0.29 -0.47 0.04 0.15 19 1 0.15 0.89 -0.42 -0.01 -0.07 0.03 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 165.07898 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1073.940852921.513293285.89270 X 0.99976 -0.01986 -0.00966 Y 0.01997 0.99974 0.01081 Z 0.00944 -0.01100 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08065 0.02965 0.02636 Rotational constants (GHZ): 1.68048 0.61774 0.54924 Zero-point vibrational energy 501980.9 (Joules/Mol) 119.97632 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.59 87.13 129.20 158.73 300.81 (Kelvin) 358.70 493.70 504.82 556.16 605.01 639.29 701.22 764.14 813.12 891.13 915.54 1036.07 1072.49 1106.50 1139.39 1227.87 1249.28 1267.36 1319.68 1343.09 1355.21 1404.32 1443.59 1464.60 1497.37 1526.04 1570.97 1615.47 1701.30 1717.50 1751.25 1761.21 1773.04 1801.54 1873.41 1956.88 1975.83 1990.07 2036.06 2105.13 2161.12 2172.53 2224.64 2361.17 2393.86 2439.05 2680.09 4389.25 4407.19 4487.39 4557.80 4583.35 4597.68 4614.97 4628.91 4846.41 4998.54 5136.94 Zero-point correction= 0.191194 (Hartree/Particle) Thermal correction to Energy= 0.201785 Thermal correction to Enthalpy= 0.202729 Thermal correction to Gibbs Free Energy= 0.154020 Sum of electronic and zero-point Energies= -554.601040 Sum of electronic and thermal Energies= -554.590449 Sum of electronic and thermal Enthalpies= -554.589505 Sum of electronic and thermal Free Energies= -554.638214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.622 40.833 102.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.212 Rotational 0.889 2.981 30.712 Vibrational 124.845 34.872 30.593 Vibration 1 0.595 1.979 4.970 Vibration 2 0.597 1.973 4.439 Vibration 3 0.602 1.956 3.665 Vibration 4 0.606 1.941 3.263 Vibration 5 0.642 1.827 2.052 Vibration 6 0.662 1.764 1.735 Vibration 7 0.722 1.589 1.198 Vibration 8 0.728 1.573 1.162 Vibration 9 0.755 1.499 1.013 Vibration 10 0.783 1.426 0.890 Vibration 11 0.804 1.373 0.813 Vibration 12 0.843 1.278 0.690 Vibration 13 0.886 1.181 0.585 Vibration 14 0.921 1.107 0.514 Vibration 15 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.143134D-70 -70.844258 -163.124932 Total V=0 0.125572D+18 17.098893 39.371656 Vib (Bot) 0.149377D-84 -84.825718 -195.318433 Vib (Bot) 1 0.446783D+01 0.650097 1.496903 Vib (Bot) 2 0.340959D+01 0.532702 1.226592 Vib (Bot) 3 0.228979D+01 0.359796 0.828461 Vib (Bot) 4 0.185633D+01 0.268654 0.618600 Vib (Bot) 5 0.950342D+00 -0.022120 -0.050934 Vib (Bot) 6 0.783117D+00 -0.106174 -0.244474 Vib (Bot) 7 0.540054D+00 -0.267563 -0.616086 Vib (Bot) 8 0.525542D+00 -0.279392 -0.643325 Vib (Bot) 9 0.465584D+00 -0.332002 -0.764463 Vib (Bot) 10 0.417413D+00 -0.379435 -0.873680 Vib (Bot) 11 0.387721D+00 -0.411481 -0.947470 Vib (Bot) 12 0.340986D+00 -0.467264 -1.075914 Vib (Bot) 13 0.300813D+00 -0.521703 -1.201265 Vib (Bot) 14 0.273630D+00 -0.562837 -1.295980 Vib (Bot) 15 0.236269D+00 -0.626592 -1.442782 Vib (V=0) 0.131049D+04 3.117433 7.178155 Vib (V=0) 1 0.499572D+01 0.698598 1.608581 Vib (V=0) 2 0.394606D+01 0.596163 1.372717 Vib (V=0) 3 0.284375D+01 0.453891 1.045123 Vib (V=0) 4 0.242248D+01 0.384261 0.884794 Vib (V=0) 5 0.157385D+01 0.196963 0.453524 Vib (V=0) 6 0.142912D+01 0.155070 0.357062 Vib (V=0) 7 0.123597D+01 0.092009 0.211860 Vib (V=0) 8 0.122539D+01 0.088275 0.203261 Vib (V=0) 9 0.118320D+01 0.073060 0.168226 Vib (V=0) 10 0.115133D+01 0.061201 0.140919 Vib (V=0) 11 0.113271D+01 0.054120 0.124617 Vib (V=0) 12 0.110520D+01 0.043442 0.100030 Vib (V=0) 13 0.108351D+01 0.034835 0.080210 Vib (V=0) 14 0.106998D+01 0.029374 0.067637 Vib (V=0) 15 0.105301D+01 0.022434 0.051655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.833667D+08 7.920993 18.238760 Rotational 0.114939D+07 6.060467 13.954741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001525 -0.000000763 -0.000000646 2 6 0.000000011 0.000001556 0.000002364 3 6 -0.000002030 0.000000935 0.000000794 4 6 -0.000003618 0.000001770 0.000000468 5 6 -0.000002138 0.000000066 -0.000001199 6 6 -0.000001525 -0.000001049 -0.000000956 7 6 0.000003179 0.000002627 0.000001456 8 6 -0.000000295 -0.000000370 -0.000005194 9 6 0.000001709 -0.000000206 0.000000332 10 8 0.000003849 0.000001967 0.000000674 11 7 0.000004769 -0.000001311 0.000001101 12 8 0.000002719 -0.000000701 0.000000548 13 1 -0.000003683 0.000001860 0.000000468 14 1 0.000000018 -0.000001710 -0.000000121 15 1 0.000000714 0.000000213 -0.000000807 16 1 0.000002097 -0.000000865 0.000001250 17 1 0.000001468 -0.000004812 -0.000003242 18 1 -0.000001322 -0.000001019 0.000000734 19 1 0.000003154 -0.000001400 0.000001528 20 1 -0.000000177 0.000001865 0.000000650 21 1 -0.000001809 0.000002992 0.000001367 22 1 -0.000003714 -0.000000374 -0.000000808 23 1 -0.000001850 -0.000001271 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005194 RMS 0.000001963 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000001( 24) -0.000001( 47) 2 C 0.000000( 2) 0.000002( 25) 0.000002( 48) 3 C -0.000002( 3) 0.000001( 26) 0.000001( 49) 4 C -0.000004( 4) 0.000002( 27) 0.000000( 50) 5 C -0.000002( 5) 0.000000( 28) -0.000001( 51) 6 C -0.000002( 6) -0.000001( 29) -0.000001( 52) 7 C 0.000003( 7) 0.000003( 30) 0.000001( 53) 8 C 0.000000( 8) 0.000000( 31) -0.000005( 54) 9 C 0.000002( 9) 0.000000( 32) 0.000000( 55) 10 O 0.000004( 10) 0.000002( 33) 0.000001( 56) 11 N 0.000005( 11) -0.000001( 34) 0.000001( 57) 12 O 0.000003( 12) -0.000001( 35) 0.000001( 58) 13 H -0.000004( 13) 0.000002( 36) 0.000000( 59) 14 H 0.000000( 14) -0.000002( 37) 0.000000( 60) 15 H 0.000001( 15) 0.000000( 38) -0.000001( 61) 16 H 0.000002( 16) -0.000001( 39) 0.000001( 62) 17 H 0.000001( 17) -0.000005( 40) -0.000003( 63) 18 H -0.000001( 18) -0.000001( 41) 0.000001( 64) 19 H 0.000003( 19) -0.000001( 42) 0.000002( 65) 20 H 0.000000( 20) 0.000002( 43) 0.000001( 66) 21 H -0.000002( 21) 0.000003( 44) 0.000001( 67) 22 H -0.000004( 22) 0.000000( 45) -0.000001( 68) 23 H -0.000002( 23) -0.000001( 46) -0.000001( 69) ------------------------------------------------------------------------ Internal Forces: Max 0.000005194 RMS 0.000001963 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 --- 0.00038 0.00091 0.00137 0.00281 0.00700 Eigenvalues --- 0.00993 0.01057 0.01172 0.01544 0.01722 Eigenvalues --- 0.02403 0.03170 0.03343 0.03830 0.04551 Eigenvalues --- 0.04916 0.05054 0.05318 0.05391 0.05463 Eigenvalues --- 0.05678 0.06186 0.07369 0.08071 0.08768 Eigenvalues --- 0.09126 0.09863 0.10353 0.11802 0.12870 Eigenvalues --- 0.14114 0.15910 0.17790 0.18536 0.18934 Eigenvalues --- 0.21113 0.22908 0.23542 0.24789 0.27544 Eigenvalues --- 0.28666 0.29813 0.40868 0.42274 0.50203 Eigenvalues --- 0.54475 0.62433 0.68274 0.72713 0.77360 Eigenvalues --- 0.80909 0.82697 0.85689 0.86778 0.90139 Eigenvalues --- 0.91746 1.00033 1.07160 1.09461 1.11669 Eigenvalues --- 1.27687 1.28020 1.73285 Angle between quadratic step and forces= 73.23 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000007 -0.000009 -0.000005 -0.000002 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48131 0.00000 0.00000 0.00011 0.00011 -0.48120 Y1 0.94929 0.00000 0.00000 -0.00003 -0.00003 0.94927 Z1 1.73505 0.00000 0.00000 -0.00003 -0.00004 1.73502 X2 2.16930 0.00000 0.00000 0.00010 0.00010 2.16941 Y2 0.98389 0.00000 0.00000 0.00002 -0.00001 0.98389 Z2 1.85782 0.00000 0.00000 0.00015 0.00015 1.85796 X3 3.48411 0.00000 0.00000 0.00006 0.00009 3.48420 Y3 3.26819 0.00000 0.00000 0.00005 0.00000 3.26819 Z3 1.84536 0.00000 0.00000 0.00013 0.00013 1.84549 X4 2.18026 0.00000 0.00000 0.00003 0.00008 2.18034 Y4 5.55949 0.00000 0.00000 0.00002 -0.00001 5.55947 Z4 1.70474 0.00000 0.00000 -0.00009 -0.00010 1.70464 X5 -0.45268 0.00000 0.00000 0.00004 0.00009 -0.45259 Y5 5.55288 0.00000 0.00000 -0.00003 -0.00004 5.55285 Z5 1.58241 0.00000 0.00000 -0.00029 -0.00030 1.58211 X6 -1.76760 0.00000 0.00000 0.00008 0.00011 -1.76749 Y6 3.26357 0.00000 0.00000 -0.00005 -0.00004 3.26353 Z6 1.59870 0.00000 0.00000 -0.00023 -0.00025 1.59845 X7 -1.92452 0.00000 0.00000 0.00014 0.00012 -1.92441 Y7 -1.52313 0.00000 0.00000 -0.00003 -0.00002 -1.52315 Z7 1.69577 0.00000 0.00000 0.00005 0.00004 1.69581 X8 -2.10985 0.00000 0.00000 -0.00007 -0.00010 -2.10995 Y8 -2.74831 0.00000 0.00000 -0.00004 -0.00003 -2.74833 Z8 -0.95554 -0.00001 0.00000 0.00005 0.00004 -0.95550 X9 0.44435 0.00000 0.00000 -0.00009 -0.00013 0.44422 Y9 -3.90282 0.00000 0.00000 -0.00005 -0.00006 -3.90289 Z9 -1.79639 0.00000 0.00000 -0.00002 -0.00003 -1.79641 X10 0.85977 0.00000 0.00000 0.00027 0.00024 0.86001 Y10 -3.72998 0.00000 0.00000 0.00075 0.00073 -3.72925 Z10 -4.28526 0.00000 0.00000 0.00011 0.00011 -4.28516 X11 -3.06937 0.00000 0.00000 -0.00017 -0.00017 -3.06955 Y11 -1.11884 0.00000 0.00000 -0.00001 0.00002 -1.11882 Z11 -2.99810 0.00000 0.00000 0.00013 0.00012 -2.99799 X12 1.88416 0.00000 0.00000 -0.00042 -0.00047 1.88369 Y12 -4.93838 0.00000 0.00000 -0.00067 -0.00069 -4.93907 Z12 -0.35113 0.00000 0.00000 -0.00013 -0.00014 -0.35127 X13 3.21019 0.00000 0.00000 -0.00002 0.00005 3.21024 Y13 7.33606 0.00000 0.00000 0.00005 0.00001 7.33607 Z13 1.70073 0.00000 0.00000 -0.00010 -0.00011 1.70062 X14 -3.85038 0.00000 0.00000 0.00020 0.00018 -3.85020 Y14 -1.21372 0.00000 0.00000 -0.00009 -0.00005 -1.21378 Z14 2.39648 0.00000 0.00000 0.00025 0.00023 2.39671 X15 -1.02405 0.00000 0.00000 0.00029 0.00025 -1.02380 Y15 -2.90546 0.00000 0.00000 -0.00005 -0.00005 -2.90551 Z15 2.94208 0.00000 0.00000 -0.00008 -0.00009 2.94199 X16 -3.39602 0.00000 0.00000 -0.00004 -0.00009 -3.39611 Y16 -4.37047 0.00000 0.00000 -0.00004 -0.00002 -4.37049 Z16 -0.81272 0.00000 0.00000 0.00020 0.00019 -0.81253 X17 -4.99017 0.00000 0.00000 -0.00015 -0.00016 -4.99033 Y17 -1.09838 0.00000 0.00000 -0.00089 -0.00085 -1.09922 Z17 -3.03837 0.00000 0.00000 -0.00057 -0.00059 -3.03896 X18 -2.48266 0.00000 0.00000 -0.00101 -0.00100 -2.48366 Y18 0.69744 0.00000 0.00000 0.00019 0.00021 0.69764 Z18 -2.72434 0.00000 0.00000 0.00060 0.00058 -2.72376 X19 -0.59962 0.00000 0.00000 0.00036 0.00034 -0.59928 Y19 -2.74891 0.00000 0.00000 0.00100 0.00100 -2.74791 Z19 -4.93659 0.00000 0.00000 0.00027 0.00026 -4.93634 X20 3.19102 0.00000 0.00000 0.00013 0.00011 3.19113 Y20 -0.79303 0.00000 0.00000 0.00004 0.00000 -0.79303 Z20 1.95806 0.00000 0.00000 0.00031 0.00031 1.95837 X21 5.53512 0.00000 0.00000 0.00005 0.00008 5.53520 Y21 3.25775 0.00000 0.00000 0.00011 0.00005 3.25780 Z21 1.95116 0.00000 0.00000 0.00031 0.00031 1.95147 X22 -1.48757 0.00000 0.00000 0.00000 0.00007 -1.48750 Y22 7.32468 0.00000 0.00000 -0.00007 -0.00006 7.32463 Z22 1.48880 0.00000 0.00000 -0.00047 -0.00048 1.48832 X23 -3.82409 0.00000 0.00000 0.00008 0.00011 -3.82399 Y23 3.27447 0.00000 0.00000 -0.00009 -0.00006 3.27441 Z23 1.54511 0.00000 0.00000 -0.00033 -0.00034 1.54477 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.443180D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 20:57:04 2010.