Entering Gaussian System, Link 0=g03 Input=c0016.gjf Output=c0016.log Initial command: l1.exe .\gxx.inp c0016.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2716. 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; ------------------- N,N-Dimethylaniline ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09489 -0.15958 0.05962 C 1.31851 -0.14357 0.06467 C 2.02049 1.05915 0.08778 C 1.35383 2.28465 0.09674 C -0.04116 2.28126 0.07736 C -0.75921 1.08807 0.05418 N -0.80577 -1.35865 0.07202 H 1.87666 -1.07213 0.05035 H 3.10758 1.03088 0.0936 C -0.09658 -2.60272 -0.17063 H 0.67281 -2.77049 0.59223 H 0.39221 -2.63635 -1.15853 H -0.80291 -3.43349 -0.11013 H -1.84158 1.13198 0.0316 H -0.58773 3.22141 0.07494 H 1.90749 3.21878 0.11223 C -2.23567 -1.33462 -0.1817 H -2.75794 -0.73685 0.57457 H -2.62598 -2.35274 -0.11977 H -2.49215 -0.92625 -1.17339 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 -0.094892 -0.159581 0.059615 2 6 0 1.318510 -0.143574 0.064674 3 6 0 2.020488 1.059151 0.087776 4 6 0 1.353829 2.284653 0.096738 5 6 0 -0.041157 2.281265 0.077362 6 6 0 -0.759211 1.088071 0.054183 7 7 0 -0.805773 -1.358654 0.072024 8 1 0 1.876660 -1.072134 0.050354 9 1 0 3.107584 1.030879 0.093604 10 6 0 -0.096579 -2.602721 -0.170628 11 1 0 0.672806 -2.770489 0.592230 12 1 0 0.392208 -2.636348 -1.158533 13 1 0 -0.802913 -3.433489 -0.110131 14 1 0 -1.841581 1.131981 0.031603 15 1 0 -0.587726 3.221406 0.074945 16 1 0 1.907489 3.218780 0.112233 17 6 0 -2.235665 -1.334624 -0.181701 18 1 0 -2.757938 -0.736850 0.574575 19 1 0 -2.625977 -2.352742 -0.119775 20 1 0 -2.492145 -0.926253 -1.173389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413501 0.000000 3 C 2.441502 1.392787 0.000000 4 C 2.841558 2.428696 1.395124 0.000000 5 C 2.441502 2.780053 2.396675 1.395125 0.000000 6 C 1.413501 2.415363 2.780052 2.428695 1.392785 7 N 1.394017 2.447254 3.719379 4.235349 3.719365 8 H 2.172523 1.083495 2.136460 3.397576 3.863164 9 H 3.416753 2.140318 1.087479 2.155832 3.387963 10 C 2.453965 2.846971 4.237694 5.105056 4.890591 11 H 2.773063 2.756072 4.091071 5.124819 5.127870 12 H 2.802771 2.927148 4.226262 5.168817 5.089023 13 H 3.353891 3.918486 5.309857 6.114858 5.768348 14 H 2.172519 3.407977 3.863164 3.397579 2.136464 15 H 3.416752 3.867419 3.387963 2.155833 1.087479 16 H 3.927547 3.413881 2.162722 1.085989 2.162723 17 C 2.453950 3.756522 4.890564 5.105014 4.237645 18 H 2.773128 4.150831 5.127957 5.124884 4.091105 19 H 3.353882 4.524756 5.768338 6.114832 5.309819 20 H 2.802661 4.082460 5.088833 5.168623 4.226097 6 7 8 9 10 6 C 0.000000 7 N 2.447233 0.000000 8 H 3.407978 2.697779 0.000000 9 H 3.867418 4.585269 2.437152 0.000000 10 C 3.756536 1.452425 2.507030 4.851755 0.000000 11 H 4.150741 2.109523 2.151117 4.541714 1.096381 12 H 4.082614 2.140544 2.472200 4.731772 1.102724 13 H 4.524756 2.082817 3.575174 5.938356 1.092128 14 H 1.083496 2.697739 4.322475 4.950585 4.127218 15 H 2.140317 4.585249 4.950585 4.295820 5.849956 16 H 3.413880 5.321308 4.291471 2.495493 6.163292 17 C 2.846930 1.452427 4.127223 5.849932 2.486741 18 H 2.756094 2.109537 4.676187 6.144961 3.334612 19 H 3.918452 2.082820 4.684297 6.660941 2.542229 20 H 2.927028 2.140531 4.539305 6.065690 3.091086 11 12 13 14 15 11 H 0.000000 12 H 1.778173 0.000000 13 H 1.763697 1.778453 0.000000 14 H 4.676079 4.539442 4.684275 0.000000 15 H 6.144863 6.065890 6.660945 2.437156 0.000000 16 H 6.134019 6.180085 7.186683 4.291475 2.495495 17 C 3.334649 3.091019 2.542270 2.506978 4.851699 18 H 3.988234 4.066347 3.400413 2.151059 4.541722 19 H 3.400505 3.204511 2.119356 3.575120 5.938309 20 H 4.066391 3.353228 3.204724 2.472158 4.731620 16 17 18 19 20 16 H 0.000000 17 C 6.163247 0.000000 18 H 6.134083 1.096383 0.000000 19 H 7.186654 1.092127 1.763702 0.000000 20 H 6.179879 1.102721 1.778172 1.778450 0.000000 Stoichiometry C8H11N Framework group C1[X(C8H11N)] Deg. of freedom 54 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 0.182398 -0.000009 -0.068960 2 6 0 -0.551147 -1.207689 -0.031454 3 6 0 -1.943090 -1.198340 0.016097 4 6 0 -2.657141 -0.000001 0.038142 5 6 0 -1.943087 1.198334 0.016003 6 6 0 -0.551145 1.207675 -0.031552 7 7 0 1.573934 0.000007 -0.152087 8 1 0 -0.036724 -2.161246 -0.039066 9 1 0 -2.472513 -2.147911 0.041329 10 6 0 2.294140 -1.243362 0.059745 11 1 0 2.007902 -1.994087 -0.686265 12 1 0 2.124331 -1.676637 1.059464 13 1 0 3.364465 -1.059661 -0.056018 14 1 0 -0.036714 2.161229 -0.039266 15 1 0 -2.472507 2.147909 0.041154 16 1 0 -3.742407 0.000001 0.077768 17 6 0 2.294091 1.243379 0.059919 18 1 0 2.007973 1.994146 -0.686098 19 1 0 3.364438 1.059695 -0.055665 20 1 0 2.124099 1.676591 1.059631 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4861095 1.2209196 0.9164971 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.344682419673 -0.000016591358 -0.130315941655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.344682419673 -0.000016591358 -0.130315941655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.344682419673 -0.000016591358 -0.130315941655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.344682419673 -0.000016591358 -0.130315941655 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.041516597718 -2.282200587646 -0.059438981147 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 -1.041516597718 -2.282200587646 -0.059438981147 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 -1.041516597718 -2.282200587646 -0.059438981147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.041516597718 -2.282200587646 -0.059438981147 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.671908077247 -2.264534664941 0.030418777282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.671908077247 -2.264534664941 0.030418777282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.671908077247 -2.264534664941 0.030418777282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.671908077247 -2.264534664941 0.030418777282 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -5.021268466991 -0.000002804745 0.072078259531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -5.021268466991 -0.000002804745 0.072078259531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -5.021268466991 -0.000002804745 0.072078259531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -5.021268466991 -0.000002804745 0.072078259531 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.671901817417 2.264523993752 0.030241053381 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.671901817417 2.264523993752 0.030241053381 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.671901817417 2.264523993752 0.030241053381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.671901817417 2.264523993752 0.030241053381 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.041512985272 2.282174784167 -0.059623959145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.041512985272 2.282174784167 -0.059623959145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.041512985272 2.282174784167 -0.059623959145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.041512985272 2.282174784167 -0.059623959145 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 25 S 6 bf 91 - 91 2.974304489407 0.000013862704 -0.287402904214 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 N7 Shell 26 SP 3 bf 92 - 95 2.974304489407 0.000013862704 -0.287402904214 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 N7 Shell 27 SP 1 bf 96 - 99 2.974304489407 0.000013862704 -0.287402904214 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 28 D 1 bf 100 - 105 2.974304489407 0.000013862704 -0.287402904214 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 -0.069398338048 -4.084163796066 -0.073823523736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 -0.069398338048 -4.084163796066 -0.073823523736 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -4.672371858016 -4.058963634525 0.078100148973 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -4.672371858016 -4.058963634525 0.078100148973 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 4.335295721147 -2.349614504539 0.112902041873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 4.335295721147 -2.349614504539 0.112902041873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 4.335295721147 -2.349614504539 0.112902041873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 4.335295721147 -2.349614504539 0.112902041873 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 3.794384946337 -3.768279067847 -1.296852542344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 3.794384946337 -3.768279067847 -1.296852542344 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 4.014403117584 -3.168384162122 2.002097386360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 4.014403117584 -3.168384162122 2.002097386360 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 6.357918115824 -2.002469487626 -0.105859595279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 6.357918115824 -2.002469487626 -0.105859595279 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -0.069379884420 4.084130627420 -0.074202273776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 -0.069379884420 4.084130627420 -0.074202273776 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -4.672360949248 4.058959398031 0.077770023657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -4.672360949248 4.058959398031 0.077770023657 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -7.072123804594 0.000002410708 0.146960461807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -7.072123804594 0.000002410708 0.146960461807 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.335203982658 2.349645392495 0.113229896277 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 C17 Shell 50 SP 3 bf 138 - 141 4.335203982658 2.349645392495 0.113229896277 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 C17 Shell 51 SP 1 bf 142 - 145 4.335203982658 2.349645392495 0.113229896277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.335203982658 2.349645392495 0.113229896277 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.794519376720 3.768390204872 -1.296538021811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 3.794519376720 3.768390204872 -1.296538021811 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 6.357866544841 2.002532698048 -0.105190817144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 6.357866544841 2.002532698048 -0.105190817144 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.013966234184 3.168297667070 2.002412204402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 4.013966234184 3.168297667070 2.002412204402 0.1612777588D+00 0.1000000000D+01 There are 157 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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) = -366.215192772 A.U. after 14 cycles Convg = 0.3384D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 34 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= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 339 with in-core refinement. Isotropic polarizability for W= 0.000000 88.79 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34691 -10.21814 -10.21430 -10.21429 -10.17700 Alpha occ. eigenvalues -- -10.17699 -10.17216 -10.17216 -10.16746 -0.93992 Alpha occ. eigenvalues -- -0.82936 -0.73829 -0.73467 -0.71420 -0.65185 Alpha occ. eigenvalues -- -0.58966 -0.56679 -0.52131 -0.47107 -0.46713 Alpha occ. eigenvalues -- -0.45941 -0.43999 -0.41219 -0.41018 -0.40230 Alpha occ. eigenvalues -- -0.39089 -0.37750 -0.35386 -0.34515 -0.32537 Alpha occ. eigenvalues -- -0.27579 -0.23629 -0.18436 Alpha virt. eigenvalues -- 0.01341 0.02686 0.08725 0.10947 0.12096 Alpha virt. eigenvalues -- 0.12861 0.15644 0.16075 0.16660 0.17260 Alpha virt. eigenvalues -- 0.18181 0.18589 0.18925 0.20656 0.22671 Alpha virt. eigenvalues -- 0.25341 0.28581 0.32014 0.32964 0.35075 Alpha virt. eigenvalues -- 0.37649 0.46888 0.49753 0.52351 0.53472 Alpha virt. eigenvalues -- 0.54033 0.54426 0.57018 0.59309 0.59596 Alpha virt. eigenvalues -- 0.60366 0.61300 0.62276 0.62874 0.63175 Alpha virt. eigenvalues -- 0.64086 0.69070 0.69721 0.71924 0.74571 Alpha virt. eigenvalues -- 0.76689 0.81284 0.82245 0.84028 0.84733 Alpha virt. eigenvalues -- 0.85074 0.85892 0.86225 0.87818 0.91281 Alpha virt. eigenvalues -- 0.92583 0.94541 0.95066 0.96486 0.97664 Alpha virt. eigenvalues -- 0.97907 1.02962 1.05364 1.06193 1.10396 Alpha virt. eigenvalues -- 1.12451 1.20009 1.20474 1.24773 1.26860 Alpha virt. eigenvalues -- 1.31915 1.35468 1.38493 1.43870 1.45650 Alpha virt. eigenvalues -- 1.48413 1.50272 1.50541 1.53156 1.59171 Alpha virt. eigenvalues -- 1.59591 1.79496 1.79499 1.84336 1.87648 Alpha virt. eigenvalues -- 1.90002 1.92989 1.95069 1.95626 1.96762 Alpha virt. eigenvalues -- 2.00271 2.04710 2.07124 2.10307 2.14861 Alpha virt. eigenvalues -- 2.15202 2.15461 2.16282 2.20544 2.21035 Alpha virt. eigenvalues -- 2.26282 2.27759 2.30123 2.32199 2.33272 Alpha virt. eigenvalues -- 2.41961 2.49939 2.58053 2.58590 2.60194 Alpha virt. eigenvalues -- 2.61233 2.65719 2.68147 2.75289 2.77142 Alpha virt. eigenvalues -- 2.80876 2.90604 2.93301 3.19095 3.42657 Alpha virt. eigenvalues -- 4.05401 4.10040 4.13077 4.16510 4.26749 Alpha virt. eigenvalues -- 4.32611 4.34559 4.43245 4.72598 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34691 -10.21814 -10.21430 -10.21429 -10.17700 1 1 C 1S 0.00004 0.99287 0.00001 0.00063 -0.00044 2 2S 0.00020 0.04931 0.00000 -0.00012 0.00012 3 2PX 0.00030 0.00044 0.00000 -0.00009 0.00006 4 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 5 2PZ -0.00003 -0.00004 0.00000 -0.00003 0.00000 6 3S -0.00062 -0.01737 -0.00003 -0.00156 -0.00507 7 3PX 0.00078 0.00965 0.00003 0.00166 0.00285 8 3PY 0.00000 0.00000 -0.00352 0.00006 0.00000 9 3PZ 0.00009 -0.00047 0.00000 0.00010 -0.00014 10 4XX 0.00018 -0.00858 0.00000 0.00018 0.00003 11 4YY 0.00006 -0.00905 0.00000 -0.00003 0.00006 12 4ZZ -0.00001 -0.00938 0.00000 -0.00006 0.00005 13 4XY 0.00000 0.00000 0.00006 0.00000 0.00000 14 4XZ -0.00002 -0.00005 0.00000 0.00001 0.00000 15 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 16 2 C 1S 0.00000 0.00496 0.00001 -0.00003 0.04012 17 2S 0.00003 -0.00049 0.00017 -0.00008 0.00138 18 2PX 0.00001 -0.00005 -0.00014 -0.00007 0.00028 19 2PY -0.00001 -0.00029 -0.00001 0.00000 -0.00005 20 2PZ 0.00000 0.00002 -0.00002 -0.00001 -0.00001 21 3S 0.00062 0.01093 -0.00302 0.00038 0.00793 22 3PX -0.00048 -0.00227 0.00021 0.00098 -0.00315 23 3PY 0.00040 0.00569 -0.00142 0.00088 0.00303 24 3PZ -0.00002 0.00002 0.00009 -0.00004 0.00008 25 4XX -0.00007 -0.00036 -0.00009 -0.00007 -0.00067 26 4YY -0.00002 -0.00036 -0.00001 0.00004 -0.00055 27 4ZZ -0.00001 -0.00031 0.00002 -0.00006 -0.00060 28 4XY -0.00004 -0.00016 -0.00005 0.00002 -0.00004 29 4XZ 0.00000 0.00001 0.00001 0.00001 0.00000 30 4YZ -0.00001 0.00001 0.00000 -0.00001 0.00000 31 3 C 1S 0.00000 0.00008 -0.00003 -0.00003 0.70378 32 2S 0.00002 0.00019 -0.00012 -0.00011 0.03528 33 2PX -0.00001 -0.00010 0.00005 -0.00002 0.00010 34 2PY -0.00001 -0.00003 -0.00004 0.00000 0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S -0.00061 -0.00649 0.00114 0.00104 -0.01609 37 3PX -0.00022 -0.00191 0.00063 0.00066 -0.00247 38 3PY -0.00016 -0.00281 0.00069 0.00000 -0.00404 39 3PZ 0.00001 0.00009 -0.00006 -0.00005 0.00010 40 4XX 0.00001 0.00005 0.00005 0.00003 -0.00650 41 4YY 0.00000 0.00003 -0.00002 -0.00001 -0.00650 42 4ZZ 0.00000 0.00004 -0.00004 -0.00005 -0.00673 43 4XY -0.00001 0.00003 0.00001 -0.00001 -0.00007 44 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00014 0.00000 0.00000 0.04010 47 2S -0.00001 -0.00035 0.00000 0.00001 0.00109 48 2PX 0.00000 -0.00006 0.00000 0.00000 -0.00032 49 2PY 0.00000 0.00000 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00001 0.00000 0.00000 0.00001 51 3S 0.00029 0.00523 0.00000 -0.00002 0.01131 52 3PX 0.00021 0.00338 -0.00001 -0.00038 0.00564 53 3PY 0.00000 0.00000 0.00004 0.00000 -0.00001 54 3PZ -0.00001 -0.00013 0.00000 0.00003 -0.00019 55 4XX 0.00000 -0.00003 0.00000 -0.00001 -0.00070 56 4YY -0.00001 0.00002 0.00000 0.00000 -0.00098 57 4ZZ 0.00000 -0.00013 0.00000 0.00000 -0.00069 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00008 0.00003 -0.00003 0.69682 62 2S 0.00002 0.00019 0.00012 -0.00011 0.03493 63 2PX -0.00001 -0.00010 -0.00005 -0.00002 0.00010 64 2PY 0.00001 0.00003 -0.00004 0.00000 -0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 3S -0.00061 -0.00649 -0.00110 0.00108 -0.01599 67 3PX -0.00022 -0.00191 -0.00061 0.00068 -0.00246 68 3PY 0.00016 0.00281 0.00069 -0.00002 0.00403 69 3PZ 0.00001 0.00009 0.00006 -0.00005 0.00010 70 4XX 0.00001 0.00005 -0.00005 0.00003 -0.00644 71 4YY 0.00000 0.00003 0.00002 -0.00001 -0.00643 72 4ZZ 0.00000 0.00004 0.00004 -0.00005 -0.00666 73 4XY 0.00001 -0.00003 0.00001 0.00000 0.00007 74 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00496 -0.00001 -0.00003 0.03970 77 2S 0.00003 -0.00049 -0.00017 -0.00007 0.00136 78 2PX 0.00001 -0.00005 0.00014 -0.00007 0.00028 79 2PY 0.00001 0.00029 -0.00001 0.00000 0.00005 80 2PZ 0.00000 0.00002 0.00002 -0.00001 -0.00001 81 3S 0.00062 0.01093 0.00303 0.00028 0.00789 82 3PX -0.00048 -0.00227 -0.00017 0.00099 -0.00314 83 3PY -0.00040 -0.00569 -0.00145 -0.00084 -0.00302 84 3PZ -0.00002 0.00002 -0.00009 -0.00004 0.00008 85 4XX -0.00007 -0.00036 0.00009 -0.00007 -0.00066 86 4YY -0.00002 -0.00036 0.00001 0.00004 -0.00054 87 4ZZ -0.00001 -0.00031 -0.00003 -0.00006 -0.00059 88 4XY 0.00004 0.00016 -0.00005 -0.00001 0.00004 89 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00000 90 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 91 7 N 1S 0.99267 -0.00005 0.00000 -0.00018 0.00000 92 2S 0.03484 0.00045 0.00000 -0.00009 0.00000 93 2PX -0.00004 0.00013 0.00000 -0.00011 0.00002 94 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 95 2PZ 0.00044 0.00001 0.00000 -0.00002 0.00000 96 3S 0.00343 -0.00366 0.00005 0.00308 -0.00073 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0.00156 149 4XY 0.00000 0.00000 0.00000 0.00127 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00041 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00080 0.00074 0.00078 0.00064 0.00035 153 2S -0.00163 0.00151 0.00024 0.00011 0.00005 154 19 H 1S 0.00709 -0.00112 -0.00089 0.00056 0.00021 155 2S 0.00612 -0.00260 -0.00239 0.00009 0.00004 156 20 H 1S -0.00091 -0.00093 0.00496 0.00012 0.00020 157 2S -0.00247 -0.00178 0.00506 0.00002 0.00001 151 152 153 154 155 151 4YZ 0.00239 152 18 H 1S 0.00425 0.21539 153 2S 0.00106 0.10740 0.14848 154 19 H 1S -0.00001 -0.00041 -0.00545 0.21507 155 2S 0.00000 -0.00592 -0.01406 0.10577 0.13507 156 20 H 1S 0.00247 -0.00053 -0.00876 -0.00046 -0.00695 157 2S 0.00078 -0.00930 -0.03386 -0.00686 -0.01938 156 157 156 20 H 1S 0.21376 157 2S 0.11329 0.17669 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71933 3 2PX 0.69271 4 2PY 0.78668 5 2PZ 0.57815 6 3S 0.37331 7 3PX 0.02691 8 3PY 0.07872 9 3PZ 0.36907 10 4XX 0.00779 11 4YY 0.00241 12 4ZZ -0.02553 13 4XY 0.01515 14 4XZ 0.01494 15 4YZ 0.00625 16 2 C 1S 1.99183 17 2S 0.70246 18 2PX 0.75578 19 2PY 0.73511 20 2PZ 0.60414 21 3S 0.50624 22 3PX 0.20965 23 3PY 0.20543 24 3PZ 0.47457 25 4XX 0.00295 26 4YY 0.00930 27 4ZZ -0.02442 28 4XY 0.01375 29 4XZ 0.00491 30 4YZ 0.00266 31 3 C 1S 1.99190 32 2S 0.71155 33 2PX 0.75808 34 2PY 0.75458 35 2PZ 0.55906 36 3S 0.51989 37 3PX 0.19541 38 3PY 0.21146 39 3PZ 0.42462 40 4XX 0.00228 41 4YY 0.00969 42 4ZZ -0.02465 43 4XY 0.01332 44 4XZ 0.00619 45 4YZ 0.00318 46 4 C 1S 1.99184 47 2S 0.70543 48 2PX 0.74413 49 2PY 0.75460 50 2PZ 0.59037 51 3S 0.50544 52 3PX 0.21083 53 3PY 0.17427 54 3PZ 0.45103 55 4XX 0.01492 56 4YY -0.00009 57 4ZZ -0.02421 58 4XY 0.01079 59 4XZ 0.00206 60 4YZ 0.00578 61 5 C 1S 1.99190 62 2S 0.71155 63 2PX 0.75808 64 2PY 0.75458 65 2PZ 0.55906 66 3S 0.51989 67 3PX 0.19541 68 3PY 0.21146 69 3PZ 0.42462 70 4XX 0.00228 71 4YY 0.00969 72 4ZZ -0.02465 73 4XY 0.01332 74 4XZ 0.00619 75 4YZ 0.00318 76 6 C 1S 1.99183 77 2S 0.70246 78 2PX 0.75578 79 2PY 0.73511 80 2PZ 0.60414 81 3S 0.50624 82 3PX 0.20965 83 3PY 0.20543 84 3PZ 0.47456 85 4XX 0.00295 86 4YY 0.00930 87 4ZZ -0.02442 88 4XY 0.01375 89 4XZ 0.00491 90 4YZ 0.00266 91 7 N 1S 1.99155 92 2S 0.75263 93 2PX 0.77139 94 2PY 0.75902 95 2PZ 1.02169 96 3S 0.87621 97 3PX 0.33835 98 3PY 0.29433 99 3PZ 0.65589 100 4XX 0.00720 101 4YY 0.00442 102 4ZZ -0.02576 103 4XY 0.01130 104 4XZ 0.00603 105 4YZ 0.00559 106 8 H 1S 0.53571 107 2S 0.34454 108 9 H 1S 0.53472 109 2S 0.34415 110 10 C 1S 1.99182 111 2S 0.68362 112 2PX 0.70952 113 2PY 0.66769 114 2PZ 0.73274 115 3S 0.58485 116 3PX 0.30722 117 3PY 0.23883 118 3PZ 0.34987 119 4XX 0.00680 120 4YY 0.00276 121 4ZZ 0.00451 122 4XY 0.00926 123 4XZ 0.00281 124 4YZ 0.01716 125 11 H 1S 0.53043 126 2S 0.30692 127 12 H 1S 0.52773 128 2S 0.32369 129 13 H 1S 0.53123 130 2S 0.31678 131 14 H 1S 0.53571 132 2S 0.34454 133 15 H 1S 0.53472 134 2S 0.34415 135 16 H 1S 0.53383 136 2S 0.34878 137 17 C 1S 1.99182 138 2S 0.68362 139 2PX 0.70952 140 2PY 0.66768 141 2PZ 0.73273 142 3S 0.58485 143 3PX 0.30722 144 3PY 0.23883 145 3PZ 0.34987 146 4XX 0.00680 147 4YY 0.00276 148 4ZZ 0.00451 149 4XY 0.00926 150 4XZ 0.00281 151 4YZ 0.01716 152 18 H 1S 0.53043 153 2S 0.30692 154 19 H 1S 0.53123 155 2S 0.31678 156 20 H 1S 0.52773 157 2S 0.32368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494414 0.520498 -0.007498 -0.035754 -0.007500 0.520497 2 C 0.520498 5.032278 0.537118 -0.040737 -0.043697 -0.062673 3 C -0.007498 0.537118 4.844931 0.551498 -0.024025 -0.043697 4 C -0.035754 -0.040737 0.551498 4.869730 0.551496 -0.040737 5 C -0.007500 -0.043697 -0.024025 0.551496 4.844930 0.537123 6 C 0.520497 -0.062673 -0.043697 -0.040737 0.537123 5.032272 7 N 0.318924 -0.072902 0.005113 0.000378 0.005113 -0.072901 8 H -0.042206 0.350161 -0.043695 0.004912 0.000393 0.005768 9 H 0.003663 -0.040884 0.355181 -0.043516 0.004865 0.000890 10 C -0.039675 -0.011555 0.000022 0.000007 -0.000096 0.006003 11 H -0.006691 0.004032 0.000292 -0.000009 0.000003 -0.000231 12 H -0.001850 0.004935 -0.000052 -0.000011 -0.000011 0.000190 13 H 0.003494 0.000489 -0.000006 0.000000 0.000003 -0.000148 14 H -0.042206 0.005768 0.000393 0.004912 -0.043694 0.350160 15 H 0.003663 0.000890 0.004865 -0.043516 0.355181 -0.040884 16 H 0.000743 0.004821 -0.043754 0.358546 -0.043754 0.004821 17 C -0.039675 0.006003 -0.000096 0.000007 0.000022 -0.011556 18 H -0.006690 -0.000231 0.000003 -0.000009 0.000292 0.004029 19 H 0.003494 -0.000147 0.000003 0.000000 -0.000006 0.000489 20 H -0.001851 0.000191 -0.000011 -0.000011 -0.000052 0.004937 7 8 9 10 11 12 1 C 0.318924 -0.042206 0.003663 -0.039675 -0.006691 -0.001850 2 C -0.072902 0.350161 -0.040884 -0.011555 0.004032 0.004935 3 C 0.005113 -0.043695 0.355181 0.000022 0.000292 -0.000052 4 C 0.000378 0.004912 -0.043516 0.000007 -0.000009 -0.000011 5 C 0.005113 0.000393 0.004865 -0.000096 0.000003 -0.000011 6 C -0.072901 0.005768 0.000890 0.006003 -0.000231 0.000190 7 N 6.902272 -0.012311 -0.000110 0.328170 -0.041115 -0.050066 8 H -0.012311 0.615232 -0.006565 0.007910 0.000258 0.000754 9 H -0.000110 -0.006565 0.611149 -0.000003 -0.000001 -0.000001 10 C 0.328170 0.007910 -0.000003 4.966944 0.375940 0.363947 11 H -0.041115 0.000258 -0.000001 0.375940 0.578653 -0.052437 12 H -0.050066 0.000754 -0.000001 0.363947 -0.052437 0.617048 13 H -0.032654 0.000018 0.000000 0.374698 -0.025829 -0.033653 14 H -0.012311 -0.000174 0.000016 -0.000032 -0.000004 0.000003 15 H -0.000110 0.000016 -0.000212 0.000002 0.000000 0.000000 16 H 0.000005 -0.000184 -0.005604 0.000000 0.000000 0.000000 17 C 0.328165 -0.000032 0.000002 -0.061235 0.004520 0.000986 18 H -0.041117 -0.000004 0.000000 0.004519 0.000034 -0.000441 19 H -0.032653 -0.000004 0.000000 -0.007103 0.000380 -0.000256 20 H -0.050065 0.000003 0.000000 0.000987 -0.000441 0.002332 13 14 15 16 17 18 1 C 0.003494 -0.042206 0.003663 0.000743 -0.039675 -0.006690 2 C 0.000489 0.005768 0.000890 0.004821 0.006003 -0.000231 3 C -0.000006 0.000393 0.004865 -0.043754 -0.000096 0.000003 4 C 0.000000 0.004912 -0.043516 0.358546 0.000007 -0.000009 5 C 0.000003 -0.043694 0.355181 -0.043754 0.000022 0.000292 6 C -0.000148 0.350160 -0.040884 0.004821 -0.011556 0.004029 7 N -0.032654 -0.012311 -0.000110 0.000005 0.328165 -0.041117 8 H 0.000018 -0.000174 0.000016 -0.000184 -0.000032 -0.000004 9 H 0.000000 0.000016 -0.000212 -0.005604 0.000002 0.000000 10 C 0.374698 -0.000032 0.000002 0.000000 -0.061235 0.004519 11 H -0.025829 -0.000004 0.000000 0.000000 0.004520 0.000034 12 H -0.033653 0.000003 0.000000 0.000000 0.000986 -0.000441 13 H 0.561669 -0.000004 0.000000 0.000000 -0.007104 0.000381 14 H -0.000004 0.615233 -0.006565 -0.000184 0.007910 0.000258 15 H 0.000000 -0.006565 0.611150 -0.005603 -0.000003 -0.000001 16 H 0.000000 -0.000184 -0.005603 0.612757 0.000000 0.000000 17 C -0.007104 0.007910 -0.000003 0.000000 4.966952 0.375942 18 H 0.000381 0.000258 -0.000001 0.000000 0.375942 0.578664 19 H 0.006915 0.000018 0.000000 0.000000 0.374696 -0.025832 20 H -0.000257 0.000754 -0.000001 0.000000 0.363948 -0.052438 19 20 1 C 0.003494 -0.001851 2 C -0.000147 0.000191 3 C 0.000003 -0.000011 4 C 0.000000 -0.000011 5 C -0.000006 -0.000052 6 C 0.000489 0.004937 7 N -0.032653 -0.050065 8 H -0.000004 0.000003 9 H 0.000000 0.000000 10 C -0.007103 0.000987 11 H 0.000380 -0.000441 12 H -0.000256 0.002332 13 H 0.006915 -0.000257 14 H 0.000018 0.000754 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.374696 0.363948 18 H -0.025832 -0.052438 19 H 0.561667 -0.033646 20 H -0.033646 0.617035 Mulliken atomic charges: 1 1 C 0.362207 2 C -0.194356 3 C -0.136583 4 C -0.137184 5 C -0.136584 6 C -0.194353 7 N -0.469826 8 H 0.119749 9 H 0.121131 10 C -0.309450 11 H 0.162646 12 H 0.148581 13 H 0.151988 14 H 0.119749 15 H 0.121131 16 H 0.117389 17 C -0.309452 18 H 0.162643 19 H 0.151987 20 H 0.148587 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362207 2 C -0.074607 3 C -0.015452 4 C -0.019795 5 C -0.015453 6 C -0.074604 7 N -0.469826 8 H 0.000000 9 H 0.000000 10 C 0.153766 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.153765 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.550958 2 C -0.194096 3 C 0.115838 4 C -0.183833 5 C 0.115841 6 C -0.194097 7 N -0.842205 8 H 0.026575 9 H 0.004807 10 C 0.394188 11 H -0.029364 12 H -0.074834 13 H -0.011143 14 H 0.026576 15 H 0.004807 16 H 0.011134 17 C 0.394179 18 H -0.029376 19 H -0.011139 20 H -0.074818 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.550958 2 C -0.167521 3 C 0.120645 4 C -0.172699 5 C 0.120648 6 C -0.167521 7 N -0.842205 8 H 0.000000 9 H 0.000000 10 C 0.278848 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.278846 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.4049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8383 Y= 0.0000 Z= 0.2506 Tot= 1.8554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1473 YY= -49.7640 ZZ= -58.2835 XY= 0.0000 XZ= 0.1891 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9176 YY= 2.3009 ZZ= -6.2186 XY= 0.0000 XZ= 0.1891 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6986 YYY= 0.0001 ZZZ= 0.4718 XYY= 1.6111 XXY= 0.0000 XXZ= 0.7696 XZZ= 5.9966 YZZ= 0.0000 YYZ= -0.9590 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1119.0225 YYYY= -456.4703 ZZZZ= -75.0685 XXXY= 0.0002 XXXZ= -4.5787 YYYX= 0.0004 YYYZ= -0.0016 ZZZX= 0.9847 ZZZY= 0.0008 XXYY= -264.3354 XXZZ= -229.2110 YYZZ= -95.7505 XXYZ= 0.0000 YYXZ= -2.1945 ZZXY= -0.0002 N-N= 4.284248668144D+02 E-N=-1.704812036055D+03 KE= 3.625966457039D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34691 21.95779 2 (A)--O -10.21814 15.88329 3 (A)--O -10.21430 15.88401 4 (A)--O -10.21429 15.88250 5 (A)--O -10.17700 15.87990 6 (A)--O -10.17699 15.87964 7 (A)--O -10.17216 15.88027 8 (A)--O -10.17216 15.88116 9 (A)--O -10.16746 15.88082 10 (A)--O -0.93992 1.79218 11 (A)--O -0.82936 1.51469 12 (A)--O -0.73829 1.48343 13 (A)--O -0.73467 1.60960 14 (A)--O -0.71420 1.52048 15 (A)--O -0.65185 1.53864 16 (A)--O -0.58966 1.45008 17 (A)--O -0.56679 1.49241 18 (A)--O -0.52131 1.07530 19 (A)--O -0.47107 1.36929 20 (A)--O -0.46713 1.29375 21 (A)--O -0.45941 1.01988 22 (A)--O -0.43999 1.18861 23 (A)--O -0.41219 1.26918 24 (A)--O -0.41018 1.28497 25 (A)--O -0.40230 1.18758 26 (A)--O -0.39089 1.29155 27 (A)--O -0.37750 1.20031 28 (A)--O -0.35386 1.01731 29 (A)--O -0.34515 1.41111 30 (A)--O -0.32537 1.42671 31 (A)--O -0.27579 1.26939 32 (A)--O -0.23629 1.11893 33 (A)--O -0.18436 1.46355 34 (A)--V 0.01341 1.34064 35 (A)--V 0.02686 1.45894 36 (A)--V 0.08725 0.97656 37 (A)--V 0.10947 1.07840 38 (A)--V 0.12096 0.99677 39 (A)--V 0.12861 1.02565 40 (A)--V 0.15644 1.14510 41 (A)--V 0.16075 1.32927 42 (A)--V 0.16660 1.33236 43 (A)--V 0.17260 1.05713 44 (A)--V 0.18181 1.12917 45 (A)--V 0.18589 1.52286 46 (A)--V 0.18925 1.48062 47 (A)--V 0.20656 1.18443 48 (A)--V 0.22671 1.24747 49 (A)--V 0.25341 1.44275 50 (A)--V 0.28581 1.95081 51 (A)--V 0.32014 1.59257 52 (A)--V 0.32964 1.64414 53 (A)--V 0.35075 1.65817 54 (A)--V 0.37649 1.95827 55 (A)--V 0.46888 1.64788 56 (A)--V 0.49753 1.82021 57 (A)--V 0.52351 2.32492 58 (A)--V 0.53472 2.29054 59 (A)--V 0.54033 1.90293 60 (A)--V 0.54426 1.99853 61 (A)--V 0.57018 1.75724 62 (A)--V 0.59309 2.58563 63 (A)--V 0.59596 2.53716 64 (A)--V 0.60366 2.04964 65 (A)--V 0.61300 2.18266 66 (A)--V 0.62276 2.14330 67 (A)--V 0.62874 1.98174 68 (A)--V 0.63175 2.13835 69 (A)--V 0.64086 1.95486 70 (A)--V 0.69070 2.22178 71 (A)--V 0.69721 2.41778 72 (A)--V 0.71924 2.21033 73 (A)--V 0.74571 2.20057 74 (A)--V 0.76689 2.24943 75 (A)--V 0.81284 2.49693 76 (A)--V 0.82245 2.87554 77 (A)--V 0.84028 2.69952 78 (A)--V 0.84733 2.74699 79 (A)--V 0.85074 2.71752 80 (A)--V 0.85892 2.62815 81 (A)--V 0.86225 2.53760 82 (A)--V 0.87818 2.59755 83 (A)--V 0.91281 2.34005 84 (A)--V 0.92583 2.64418 85 (A)--V 0.94541 2.54479 86 (A)--V 0.95066 2.53674 87 (A)--V 0.96486 2.61050 88 (A)--V 0.97664 2.55569 89 (A)--V 0.97907 2.65100 90 (A)--V 1.02962 2.34130 91 (A)--V 1.05364 2.51609 92 (A)--V 1.06193 2.48612 93 (A)--V 1.10396 2.24115 94 (A)--V 1.12451 2.22520 95 (A)--V 1.20009 2.37485 96 (A)--V 1.20474 2.56072 97 (A)--V 1.24773 2.36578 98 (A)--V 1.26860 2.62930 99 (A)--V 1.31915 2.52194 100 (A)--V 1.35468 2.52046 101 (A)--V 1.38493 2.46726 102 (A)--V 1.43870 2.53257 103 (A)--V 1.45650 2.58785 104 (A)--V 1.48413 2.57876 105 (A)--V 1.50272 2.66917 106 (A)--V 1.50541 2.66909 107 (A)--V 1.53156 2.69280 108 (A)--V 1.59171 2.66502 109 (A)--V 1.59591 2.81440 110 (A)--V 1.79496 3.00383 111 (A)--V 1.79499 3.16593 112 (A)--V 1.84336 3.30851 113 (A)--V 1.87648 3.06564 114 (A)--V 1.90002 3.11189 115 (A)--V 1.92989 3.31167 116 (A)--V 1.95069 3.19889 117 (A)--V 1.95626 3.47608 118 (A)--V 1.96762 3.71501 119 (A)--V 2.00271 3.53092 120 (A)--V 2.04710 3.59508 121 (A)--V 2.07124 3.59540 122 (A)--V 2.10307 3.44664 123 (A)--V 2.14861 3.50979 124 (A)--V 2.15202 3.58514 125 (A)--V 2.15461 3.54647 126 (A)--V 2.16282 3.39183 127 (A)--V 2.20544 3.60088 128 (A)--V 2.21035 3.47960 129 (A)--V 2.26282 3.58513 130 (A)--V 2.27759 3.61003 131 (A)--V 2.30123 3.64676 132 (A)--V 2.32199 3.59732 133 (A)--V 2.33272 3.59080 134 (A)--V 2.41961 3.78227 135 (A)--V 2.49939 3.98256 136 (A)--V 2.58053 4.13468 137 (A)--V 2.58590 4.12533 138 (A)--V 2.60194 4.09263 139 (A)--V 2.61233 4.18668 140 (A)--V 2.65719 4.25391 141 (A)--V 2.68147 4.00829 142 (A)--V 2.75289 4.42883 143 (A)--V 2.77142 4.56767 144 (A)--V 2.80876 4.54153 145 (A)--V 2.90604 4.72173 146 (A)--V 2.93301 4.66432 147 (A)--V 3.19095 5.04377 148 (A)--V 3.42657 5.24699 149 (A)--V 4.05401 10.39174 150 (A)--V 4.10040 10.19136 151 (A)--V 4.13077 10.19335 152 (A)--V 4.16510 10.24016 153 (A)--V 4.26749 10.24432 154 (A)--V 4.32611 10.37642 155 (A)--V 4.34559 10.15438 156 (A)--V 4.43245 10.23650 157 (A)--V 4.72598 10.40950 Total kinetic energy from orbitals= 3.625966457039D+02 Exact polarizability: 126.290 0.000 96.491 -0.392 -0.001 43.588 Approx polarizability: 186.866 0.000 155.887 -3.048 -0.003 64.351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005908 -0.000009399 0.000033097 2 6 -0.000014079 0.000020370 -0.000007274 3 6 0.000006693 0.000001268 -0.000006527 4 6 0.000003139 0.000005490 -0.000001283 5 6 -0.000002013 0.000006784 -0.000006412 6 6 0.000024826 -0.000000991 -0.000007366 7 7 -0.000007766 -0.000013146 -0.000025717 8 1 0.000010297 0.000000469 0.000000080 9 1 -0.000000466 -0.000009436 -0.000002941 10 6 -0.000017271 0.000007132 0.000024626 11 1 -0.000002590 0.000001148 -0.000005486 12 1 0.000005210 -0.000001131 -0.000005430 13 1 0.000006352 -0.000004583 0.000002289 14 1 -0.000003120 0.000010427 -0.000000436 15 1 -0.000007980 -0.000004821 -0.000002960 16 1 -0.000000628 -0.000001065 -0.000004961 17 6 0.000014117 -0.000012547 0.000025666 18 1 0.000002451 -0.000003010 -0.000005874 19 1 -0.000007370 0.000003075 0.000002744 20 1 -0.000003891 0.000003963 -0.000005832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033097 RMS 0.000010357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000009( 21) 0.000033( 41) 2 C -0.000014( 2) 0.000020( 22) -0.000007( 42) 3 C 0.000007( 3) 0.000001( 23) -0.000007( 43) 4 C 0.000003( 4) 0.000005( 24) -0.000001( 44) 5 C -0.000002( 5) 0.000007( 25) -0.000006( 45) 6 C 0.000025( 6) -0.000001( 26) -0.000007( 46) 7 N -0.000008( 7) -0.000013( 27) -0.000026( 47) 8 H 0.000010( 8) 0.000000( 28) 0.000000( 48) 9 H 0.000000( 9) -0.000009( 29) -0.000003( 49) 10 C -0.000017( 10) 0.000007( 30) 0.000025( 50) 11 H -0.000003( 11) 0.000001( 31) -0.000005( 51) 12 H 0.000005( 12) -0.000001( 32) -0.000005( 52) 13 H 0.000006( 13) -0.000005( 33) 0.000002( 53) 14 H -0.000003( 14) 0.000010( 34) 0.000000( 54) 15 H -0.000008( 15) -0.000005( 35) -0.000003( 55) 16 H -0.000001( 16) -0.000001( 36) -0.000005( 56) 17 C 0.000014( 17) -0.000013( 37) 0.000026( 57) 18 H 0.000002( 18) -0.000003( 38) -0.000006( 58) 19 H -0.000007( 19) 0.000003( 39) 0.000003( 59) 20 H -0.000004( 20) 0.000004( 40) -0.000006( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.000033097 RMS 0.000010357 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 The nuclear repulsion energy is now 428.4248668144 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) = -366.214051121 A.U. after 10 cycles Convg = 0.4961D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 88.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34901 -10.21953 -10.21952 -10.21694 -10.17328 Alpha occ. eigenvalues -- -10.17327 -10.17026 -10.17026 -10.16323 -0.94222 Alpha occ. eigenvalues -- -0.82697 -0.73865 -0.73375 -0.71557 -0.65307 Alpha occ. eigenvalues -- -0.58736 -0.56592 -0.52136 -0.47298 -0.46598 Alpha occ. eigenvalues -- -0.46282 -0.43899 -0.41327 -0.40992 -0.40471 Alpha occ. eigenvalues -- -0.39299 -0.38070 -0.35196 -0.34164 -0.32290 Alpha occ. eigenvalues -- -0.27517 -0.23339 -0.18416 Alpha virt. eigenvalues -- 0.01628 0.02922 0.08316 0.10585 0.12166 Alpha virt. eigenvalues -- 0.12521 0.15606 0.15962 0.16374 0.16793 Alpha virt. eigenvalues -- 0.17959 0.18669 0.19138 0.21096 0.22676 Alpha virt. eigenvalues -- 0.24874 0.28784 0.32386 0.33021 0.35152 Alpha virt. eigenvalues -- 0.37866 0.46968 0.49252 0.51906 0.53588 Alpha virt. eigenvalues -- 0.53983 0.54671 0.57251 0.59357 0.59769 Alpha virt. eigenvalues -- 0.60505 0.61626 0.62534 0.63375 0.63477 Alpha virt. eigenvalues -- 0.64240 0.69373 0.69795 0.71578 0.74148 Alpha virt. eigenvalues -- 0.76867 0.80918 0.82033 0.83798 0.84670 Alpha virt. eigenvalues -- 0.85216 0.86152 0.86330 0.87756 0.90839 Alpha virt. eigenvalues -- 0.92963 0.94047 0.95034 0.96920 0.97405 Alpha virt. eigenvalues -- 0.97550 1.03011 1.05449 1.06049 1.10669 Alpha virt. eigenvalues -- 1.12637 1.20334 1.20524 1.24807 1.26970 Alpha virt. eigenvalues -- 1.31761 1.35380 1.38319 1.44100 1.45942 Alpha virt. eigenvalues -- 1.48576 1.50528 1.50883 1.53450 1.58977 Alpha virt. eigenvalues -- 1.59347 1.79560 1.79672 1.84461 1.87683 Alpha virt. eigenvalues -- 1.90092 1.92914 1.94824 1.95806 1.96477 Alpha virt. eigenvalues -- 2.00527 2.04554 2.07297 2.10059 2.14628 Alpha virt. eigenvalues -- 2.15352 2.15705 2.16458 2.20446 2.20981 Alpha virt. eigenvalues -- 2.26210 2.27477 2.29990 2.32217 2.33500 Alpha virt. eigenvalues -- 2.41781 2.49976 2.58009 2.58484 2.60090 Alpha virt. eigenvalues -- 2.61489 2.65855 2.68353 2.75537 2.77407 Alpha virt. eigenvalues -- 2.81035 2.90846 2.93370 3.19142 3.42925 Alpha virt. eigenvalues -- 4.05078 4.10356 4.13362 4.16743 4.26239 Alpha virt. eigenvalues -- 4.32467 4.34839 4.43299 4.72822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.499712 0.521783 -0.007435 -0.036009 -0.007436 0.521782 2 C 0.521783 5.032717 0.536575 -0.040611 -0.043758 -0.062138 3 C -0.007435 0.536575 4.842744 0.551976 -0.024485 -0.043758 4 C -0.036009 -0.040611 0.551976 4.862745 0.551974 -0.040611 5 C -0.007436 -0.043758 -0.024485 0.551974 4.842742 0.536580 6 C 0.521782 -0.062138 -0.043758 -0.040611 0.536580 5.032711 7 N 0.314290 -0.073132 0.005130 0.000347 0.005129 -0.073131 8 H -0.043739 0.349767 -0.043320 0.004937 0.000380 0.005767 9 H 0.003645 -0.041171 0.356293 -0.041883 0.004807 0.000892 10 C -0.039485 -0.011777 0.000003 0.000009 -0.000095 0.006059 11 H -0.006421 0.004027 0.000277 -0.000009 0.000003 -0.000222 12 H -0.001557 0.005062 -0.000053 -0.000011 -0.000011 0.000192 13 H 0.003475 0.000518 -0.000006 0.000000 0.000003 -0.000152 14 H -0.043740 0.005767 0.000380 0.004937 -0.043319 0.349766 15 H 0.003645 0.000892 0.004807 -0.041883 0.356293 -0.041171 16 H 0.000753 0.004702 -0.042369 0.360370 -0.042369 0.004702 17 C -0.039485 0.006059 -0.000095 0.000009 0.000003 -0.011777 18 H -0.006421 -0.000222 0.000003 -0.000009 0.000277 0.004024 19 H 0.003475 -0.000152 0.000003 0.000000 -0.000006 0.000518 20 H -0.001558 0.000193 -0.000011 -0.000011 -0.000053 0.005064 7 8 9 10 11 12 1 C 0.314290 -0.043739 0.003645 -0.039485 -0.006421 -0.001557 2 C -0.073132 0.349767 -0.041171 -0.011777 0.004027 0.005062 3 C 0.005130 -0.043320 0.356293 0.000003 0.000277 -0.000053 4 C 0.000347 0.004937 -0.041883 0.000009 -0.000009 -0.000011 5 C 0.005129 0.000380 0.004807 -0.000095 0.000003 -0.000011 6 C -0.073131 0.005767 0.000892 0.006059 -0.000222 0.000192 7 N 6.904484 -0.012449 -0.000108 0.330989 -0.041495 -0.050323 8 H -0.012449 0.620522 -0.006528 0.007805 0.000122 0.000750 9 H -0.000108 -0.006528 0.601873 -0.000004 -0.000001 -0.000001 10 C 0.330989 0.007805 -0.000004 4.964995 0.376376 0.362957 11 H -0.041495 0.000122 -0.000001 0.376376 0.579619 -0.052987 12 H -0.050323 0.000750 -0.000001 0.362957 -0.052987 0.620793 13 H -0.033077 0.000034 0.000000 0.372394 -0.026483 -0.034699 14 H -0.012449 -0.000175 0.000016 -0.000039 -0.000004 0.000004 15 H -0.000108 0.000016 -0.000208 0.000002 0.000000 0.000000 16 H 0.000005 -0.000181 -0.005404 0.000000 0.000000 0.000000 17 C 0.330985 -0.000039 0.000002 -0.061728 0.004565 0.000921 18 H -0.041498 -0.000004 0.000000 0.004564 0.000046 -0.000456 19 H -0.033076 -0.000004 0.000000 -0.007467 0.000389 -0.000262 20 H -0.050322 0.000004 0.000000 0.000922 -0.000456 0.002429 13 14 15 16 17 18 1 C 0.003475 -0.043740 0.003645 0.000753 -0.039485 -0.006421 2 C 0.000518 0.005767 0.000892 0.004702 0.006059 -0.000222 3 C -0.000006 0.000380 0.004807 -0.042369 -0.000095 0.000003 4 C 0.000000 0.004937 -0.041883 0.360370 0.000009 -0.000009 5 C 0.000003 -0.043319 0.356293 -0.042369 0.000003 0.000277 6 C -0.000152 0.349766 -0.041171 0.004702 -0.011777 0.004024 7 N -0.033077 -0.012449 -0.000108 0.000005 0.330985 -0.041498 8 H 0.000034 -0.000175 0.000016 -0.000181 -0.000039 -0.000004 9 H 0.000000 0.000016 -0.000208 -0.005404 0.000002 0.000000 10 C 0.372394 -0.000039 0.000002 0.000000 -0.061728 0.004564 11 H -0.026483 -0.000004 0.000000 0.000000 0.004565 0.000046 12 H -0.034699 0.000004 0.000000 0.000000 0.000921 -0.000456 13 H 0.576228 -0.000004 0.000000 0.000000 -0.007467 0.000390 14 H -0.000004 0.620523 -0.006528 -0.000181 0.007806 0.000122 15 H 0.000000 -0.006528 0.601873 -0.005404 -0.000004 -0.000001 16 H 0.000000 -0.000181 -0.005404 0.595298 0.000000 0.000000 17 C -0.007467 0.007806 -0.000004 0.000000 4.965003 0.376377 18 H 0.000390 0.000122 -0.000001 0.000000 0.376377 0.579632 19 H 0.007065 0.000034 0.000000 0.000000 0.372392 -0.026487 20 H -0.000263 0.000749 -0.000001 0.000000 0.362958 -0.052989 19 20 1 C 0.003475 -0.001558 2 C -0.000152 0.000193 3 C 0.000003 -0.000011 4 C 0.000000 -0.000011 5 C -0.000006 -0.000053 6 C 0.000518 0.005064 7 N -0.033076 -0.050322 8 H -0.000004 0.000004 9 H 0.000000 0.000000 10 C -0.007467 0.000922 11 H 0.000389 -0.000456 12 H -0.000262 0.002429 13 H 0.007065 -0.000263 14 H 0.000034 0.000749 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.372392 0.362958 18 H -0.026487 -0.052989 19 H 0.576226 -0.034692 20 H -0.034692 0.620777 Mulliken atomic charges: 1 1 C 0.360727 2 C -0.195101 3 C -0.136658 4 C -0.136265 5 C -0.136659 6 C -0.195098 7 N -0.470191 8 H 0.116335 9 H 0.127779 10 C -0.306482 11 H 0.162655 12 H 0.147252 13 H 0.142044 14 H 0.116335 15 H 0.127779 16 H 0.130077 17 C -0.306484 18 H 0.162652 19 H 0.142042 20 H 0.147260 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360727 2 C -0.078766 3 C -0.008879 4 C -0.006187 5 C -0.008880 6 C -0.078763 7 N -0.470191 8 H 0.000000 9 H 0.000000 10 C 0.145470 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.145470 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.539574 2 C -0.188762 3 C 0.110690 4 C -0.174706 5 C 0.110693 6 C -0.188764 7 N -0.840126 8 H 0.023628 9 H 0.010317 10 C 0.398463 11 H -0.029891 12 H -0.077523 13 H -0.020136 14 H 0.023629 15 H 0.010317 16 H 0.021685 17 C 0.398453 18 H -0.029905 19 H -0.020131 20 H -0.077506 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.539574 2 C -0.165133 3 C 0.121007 4 C -0.153021 5 C 0.121010 6 C -0.165134 7 N -0.840126 8 H 0.000000 9 H 0.000000 10 C 0.270913 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.270911 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.2638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2333 Y= 0.0000 Z= 0.2524 Tot= 1.2588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9396 YY= -49.7693 ZZ= -58.2960 XY= 0.0000 XZ= 0.1690 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0620 YY= 2.2324 ZZ= -6.2944 XY= 0.0000 XZ= 0.1690 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5274 YYY= 0.0001 ZZZ= 0.4540 XYY= 0.3950 XXY= 0.0000 XXZ= 0.8162 XZZ= 5.5999 YZZ= 0.0000 YYZ= -0.9873 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1116.9187 YYYY= -456.3929 ZZZZ= -75.1320 XXXY= 0.0002 XXXZ= -4.7562 YYYX= 0.0004 YYYZ= -0.0016 ZZZX= 0.8993 ZZZY= 0.0008 XXYY= -264.1228 XXZZ= -229.0694 YYZZ= -95.8290 XXYZ= -0.0001 YYXZ= -2.3136 ZZXY= -0.0002 N-N= 4.284248668144D+02 E-N=-1.704820497596D+03 KE= 3.625971708642D+02 Exact polarizability: 125.677 0.000 96.608 -0.355 -0.001 43.655 Approx polarizability: 185.470 0.000 156.218 -2.929 -0.003 64.444 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003010080 0.000000116 0.000242188 2 6 0.000730086 0.000641603 -0.000012818 3 6 -0.000409158 -0.000097649 0.000038572 4 6 0.000136207 0.000000113 0.000004183 5 6 -0.000409481 0.000097783 0.000038415 6 6 0.000728647 -0.000640903 -0.000012475 7 7 0.003051024 0.000000117 -0.000596007 8 1 -0.000041408 -0.000168683 -0.000009483 9 1 -0.000002866 0.000176545 -0.000006153 10 6 -0.000621211 0.000822305 0.000032031 11 1 -0.000138866 -0.000091934 0.000063391 12 1 -0.000046561 -0.000251352 0.000115558 13 1 0.000319076 0.000127561 -0.000038743 14 1 -0.000043116 0.000168067 -0.000008980 15 1 -0.000003006 -0.000176525 -0.000006139 16 1 0.000245690 0.000000018 -0.000014947 17 6 -0.000620273 -0.000822537 0.000031080 18 1 -0.000137847 0.000091195 0.000063729 19 1 0.000319461 -0.000127479 -0.000039250 20 1 -0.000046320 0.000251638 0.000115846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051024 RMS 0.000630008 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 The nuclear repulsion energy is now 428.4248668144 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) = -366.216785412 A.U. after 10 cycles Convg = 0.5055D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 88.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34493 -10.21932 -10.20912 -10.20911 -10.18073 Alpha occ. eigenvalues -- -10.18071 -10.17408 -10.17407 -10.17169 -0.93773 Alpha occ. eigenvalues -- -0.83181 -0.73897 -0.73573 -0.71191 -0.65065 Alpha occ. eigenvalues -- -0.59198 -0.56776 -0.52144 -0.46949 -0.46866 Alpha occ. eigenvalues -- -0.45557 -0.44138 -0.41328 -0.41020 -0.39834 Alpha occ. eigenvalues -- -0.38831 -0.37387 -0.35591 -0.34846 -0.32766 Alpha occ. eigenvalues -- -0.27645 -0.23920 -0.18446 Alpha virt. eigenvalues -- 0.01055 0.02446 0.08915 0.11216 0.12230 Alpha virt. eigenvalues -- 0.13116 0.15554 0.16075 0.16856 0.17662 Alpha virt. eigenvalues -- 0.18564 0.18602 0.18729 0.20421 0.22712 Alpha virt. eigenvalues -- 0.25799 0.28370 0.31647 0.32909 0.35000 Alpha virt. eigenvalues -- 0.37446 0.46804 0.50232 0.52731 0.53364 Alpha virt. eigenvalues -- 0.54062 0.54216 0.56795 0.59267 0.59426 Alpha virt. eigenvalues -- 0.60198 0.60974 0.62018 0.62384 0.62868 Alpha virt. eigenvalues -- 0.63952 0.68761 0.69665 0.72285 0.74986 Alpha virt. eigenvalues -- 0.76510 0.81646 0.82393 0.84178 0.84663 Alpha virt. eigenvalues -- 0.84734 0.85710 0.86376 0.87954 0.91725 Alpha virt. eigenvalues -- 0.92167 0.94956 0.95213 0.96077 0.97933 Alpha virt. eigenvalues -- 0.98259 1.02909 1.05294 1.06332 1.10141 Alpha virt. eigenvalues -- 1.12268 1.19686 1.20425 1.24714 1.26754 Alpha virt. eigenvalues -- 1.32088 1.35550 1.38659 1.43636 1.45360 Alpha virt. eigenvalues -- 1.48255 1.50016 1.50200 1.52863 1.59365 Alpha virt. eigenvalues -- 1.59837 1.79316 1.79425 1.84204 1.87576 Alpha virt. eigenvalues -- 1.89919 1.93056 1.95227 1.95545 1.97033 Alpha virt. eigenvalues -- 2.00034 2.04862 2.06953 2.10530 2.15045 Alpha virt. eigenvalues -- 2.15078 2.15235 2.16119 2.20633 2.21075 Alpha virt. eigenvalues -- 2.26338 2.28020 2.30283 2.32175 2.33084 Alpha virt. eigenvalues -- 2.42144 2.49891 2.58079 2.58682 2.60300 Alpha virt. eigenvalues -- 2.60987 2.65586 2.67946 2.75041 2.76878 Alpha virt. eigenvalues -- 2.80723 2.90362 2.93233 3.19049 3.42388 Alpha virt. eigenvalues -- 4.05712 4.09718 4.12791 4.16284 4.27252 Alpha virt. eigenvalues -- 4.32733 4.34280 4.43208 4.72374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489820 0.519062 -0.007585 -0.035491 -0.007587 0.519061 2 C 0.519062 5.032065 0.537577 -0.040883 -0.043624 -0.063232 3 C -0.007585 0.537577 4.847359 0.550927 -0.023545 -0.043624 4 C -0.035491 -0.040883 0.550927 4.877194 0.550925 -0.040883 5 C -0.007587 -0.043624 -0.023545 0.550925 4.847357 0.537582 6 C 0.519061 -0.063232 -0.043624 -0.040883 0.537582 5.032059 7 N 0.323419 -0.072660 0.005095 0.000409 0.005095 -0.072660 8 H -0.040711 0.350513 -0.044044 0.004887 0.000406 0.005768 9 H 0.003681 -0.040580 0.353980 -0.045191 0.004925 0.000887 10 C -0.039885 -0.011328 0.000042 0.000005 -0.000097 0.005948 11 H -0.006966 0.004044 0.000307 -0.000010 0.000003 -0.000240 12 H -0.002127 0.004808 -0.000052 -0.000011 -0.000010 0.000189 13 H 0.003510 0.000460 -0.000006 0.000000 0.000003 -0.000144 14 H -0.040711 0.005768 0.000406 0.004887 -0.044043 0.350513 15 H 0.003681 0.000887 0.004925 -0.045192 0.353980 -0.040581 16 H 0.000732 0.004946 -0.045190 0.356416 -0.045190 0.004946 17 C -0.039885 0.005948 -0.000097 0.000005 0.000042 -0.011329 18 H -0.006965 -0.000240 0.000003 -0.000010 0.000307 0.004042 19 H 0.003510 -0.000144 0.000003 0.000000 -0.000006 0.000460 20 H -0.002127 0.000189 -0.000010 -0.000011 -0.000052 0.004811 7 8 9 10 11 12 1 C 0.323419 -0.040711 0.003681 -0.039885 -0.006966 -0.002127 2 C -0.072660 0.350513 -0.040580 -0.011328 0.004044 0.004808 3 C 0.005095 -0.044044 0.353980 0.000042 0.000307 -0.000052 4 C 0.000409 0.004887 -0.045191 0.000005 -0.000010 -0.000011 5 C 0.005095 0.000406 0.004925 -0.000097 0.000003 -0.000010 6 C -0.072660 0.005768 0.000887 0.005948 -0.000240 0.000189 7 N 6.900139 -0.012180 -0.000112 0.325257 -0.040734 -0.049797 8 H -0.012180 0.610006 -0.006604 0.008027 0.000400 0.000761 9 H -0.000112 -0.006604 0.620604 -0.000003 -0.000001 -0.000001 10 C 0.325257 0.008027 -0.000003 4.969354 0.375484 0.364866 11 H -0.040734 0.000400 -0.000001 0.375484 0.577690 -0.051911 12 H -0.049797 0.000761 -0.000001 0.364866 -0.051911 0.613345 13 H -0.032221 0.000002 0.000000 0.376721 -0.025182 -0.032615 14 H -0.012180 -0.000172 0.000016 -0.000025 -0.000004 0.000003 15 H -0.000112 0.000016 -0.000217 0.000002 0.000000 0.000000 16 H 0.000005 -0.000186 -0.005813 0.000000 0.000000 0.000000 17 C 0.325252 -0.000025 0.000002 -0.060731 0.004478 0.001042 18 H -0.040737 -0.000004 0.000000 0.004477 0.000022 -0.000426 19 H -0.032220 -0.000004 0.000000 -0.006749 0.000371 -0.000251 20 H -0.049796 0.000003 0.000000 0.001043 -0.000426 0.002238 13 14 15 16 17 18 1 C 0.003510 -0.040711 0.003681 0.000732 -0.039885 -0.006965 2 C 0.000460 0.005768 0.000887 0.004946 0.005948 -0.000240 3 C -0.000006 0.000406 0.004925 -0.045190 -0.000097 0.000003 4 C 0.000000 0.004887 -0.045192 0.356416 0.000005 -0.000010 5 C 0.000003 -0.044043 0.353980 -0.045190 0.000042 0.000307 6 C -0.000144 0.350513 -0.040581 0.004946 -0.011329 0.004042 7 N -0.032221 -0.012180 -0.000112 0.000005 0.325252 -0.040737 8 H 0.000002 -0.000172 0.000016 -0.000186 -0.000025 -0.000004 9 H 0.000000 0.000016 -0.000217 -0.005813 0.000002 0.000000 10 C 0.376721 -0.000025 0.000002 0.000000 -0.060731 0.004477 11 H -0.025182 -0.000004 0.000000 0.000000 0.004478 0.000022 12 H -0.032615 0.000003 0.000000 0.000000 0.001042 -0.000426 13 H 0.547482 -0.000004 0.000000 0.000000 -0.006750 0.000371 14 H -0.000004 0.610006 -0.006604 -0.000186 0.008028 0.000400 15 H 0.000000 -0.006604 0.620604 -0.005813 -0.000003 -0.000001 16 H 0.000000 -0.000186 -0.005813 0.630853 0.000000 0.000000 17 C -0.006750 0.008028 -0.000003 0.000000 4.969361 0.375486 18 H 0.000371 0.000400 -0.000001 0.000000 0.375486 0.577699 19 H 0.006771 0.000002 0.000000 0.000000 0.376719 -0.025186 20 H -0.000251 0.000760 -0.000001 0.000000 0.364866 -0.051913 19 20 1 C 0.003510 -0.002127 2 C -0.000144 0.000189 3 C 0.000003 -0.000010 4 C 0.000000 -0.000011 5 C -0.000006 -0.000052 6 C 0.000460 0.004811 7 N -0.032220 -0.049796 8 H -0.000004 0.000003 9 H 0.000000 0.000000 10 C -0.006749 0.001043 11 H 0.000371 -0.000426 12 H -0.000251 0.002238 13 H 0.006771 -0.000251 14 H 0.000002 0.000760 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.376719 0.364866 18 H -0.025186 -0.051913 19 H 0.547481 -0.032609 20 H -0.032609 0.613334 Mulliken atomic charges: 1 1 C 0.363563 2 C -0.193577 3 C -0.136470 4 C -0.137975 5 C -0.136471 6 C -0.193574 7 N -0.469262 8 H 0.123142 9 H 0.114428 10 C -0.312407 11 H 0.162676 12 H 0.149949 13 H 0.161854 14 H 0.123142 15 H 0.114428 16 H 0.104481 17 C -0.312409 18 H 0.162675 19 H 0.161852 20 H 0.149953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.363563 2 C -0.070435 3 C -0.022042 4 C -0.033494 5 C -0.022043 6 C -0.070431 7 N -0.469262 8 H 0.000000 9 H 0.000000 10 C 0.162072 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.162072 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561577 2 C -0.199480 3 C 0.121179 4 C -0.193174 5 C 0.121181 6 C -0.199481 7 N -0.843374 8 H 0.029509 9 H -0.000720 10 C 0.389878 11 H -0.028824 12 H -0.072106 13 H -0.002167 14 H 0.029510 15 H -0.000720 16 H 0.000435 17 C 0.389870 18 H -0.028835 19 H -0.002163 20 H -0.072093 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.561577 2 C -0.169971 3 C 0.120458 4 C -0.192739 5 C 0.120461 6 C -0.169971 7 N -0.843374 8 H 0.000000 9 H 0.000000 10 C 0.286780 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.286779 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.5553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4465 Y= 0.0000 Z= 0.2487 Tot= 2.4591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3658 YY= -49.7598 ZZ= -58.2715 XY= 0.0000 XZ= 0.2094 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7665 YY= 2.3726 ZZ= -6.1391 XY= 0.0000 XZ= 0.2094 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.8936 YYY= 0.0001 ZZZ= 0.4893 XYY= 2.8347 XXY= 0.0000 XXZ= 0.7228 XZZ= 6.3964 YZZ= 0.0000 YYZ= -0.9307 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.4177 YYYY= -456.5625 ZZZZ= -75.0065 XXXY= 0.0001 XXXZ= -4.3944 YYYX= 0.0003 YYYZ= -0.0016 ZZZX= 1.0705 ZZZY= 0.0008 XXYY= -264.5642 XXZZ= -229.3609 YYZZ= -95.6735 XXYZ= 0.0002 YYXZ= -2.0750 ZZXY= -0.0002 N-N= 4.284248668144D+02 E-N=-1.704802740827D+03 KE= 3.625961328533D+02 Exact polarizability: 126.959 0.000 96.378 -0.424 -0.001 43.523 Approx polarizability: 188.431 0.000 155.565 -3.167 -0.003 64.263 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003085945 0.000000174 -0.000311818 2 6 -0.000779058 -0.000625980 0.000027541 3 6 0.000429613 0.000069593 -0.000026513 4 6 -0.000176763 0.000000098 -0.000001985 5 6 0.000429309 -0.000069452 -0.000026645 6 6 -0.000780513 0.000626681 0.000027920 7 7 -0.003039700 0.000000059 0.000656444 8 1 0.000037042 0.000145205 0.000010138 9 1 0.000008091 -0.000195288 0.000011711 10 6 0.000616164 -0.000791334 -0.000084416 11 1 0.000136338 0.000098128 -0.000055299 12 1 0.000044120 0.000242812 -0.000099556 13 1 -0.000281546 -0.000142622 0.000031849 14 1 0.000035351 -0.000145819 0.000010694 15 1 0.000007953 0.000195310 0.000011670 16 1 -0.000289962 0.000000020 0.000026378 17 6 0.000616980 0.000791035 -0.000085309 18 1 0.000137374 -0.000098947 -0.000054910 19 1 -0.000281166 0.000142711 0.000031269 20 1 0.000044427 -0.000242382 -0.000099162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085945 RMS 0.000636960 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 The nuclear repulsion energy is now 428.4248668144 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) = -366.215365059 A.U. after 9 cycles Convg = 0.6136D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 88.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34693 -10.21815 -10.21725 -10.21136 -10.17835 Alpha occ. eigenvalues -- -10.17566 -10.17342 -10.17094 -10.16748 -0.93994 Alpha occ. eigenvalues -- -0.82939 -0.73843 -0.73461 -0.71421 -0.65183 Alpha occ. eigenvalues -- -0.58969 -0.56680 -0.52135 -0.47109 -0.46716 Alpha occ. eigenvalues -- -0.45955 -0.44005 -0.41219 -0.41017 -0.40226 Alpha occ. eigenvalues -- -0.39102 -0.37728 -0.35386 -0.34514 -0.32533 Alpha occ. eigenvalues -- -0.27579 -0.23628 -0.18437 Alpha virt. eigenvalues -- 0.01339 0.02685 0.08679 0.10921 0.12025 Alpha virt. eigenvalues -- 0.12949 0.15634 0.16029 0.16567 0.17351 Alpha virt. eigenvalues -- 0.18198 0.18638 0.18936 0.20572 0.22767 Alpha virt. eigenvalues -- 0.25346 0.28579 0.32009 0.32966 0.35078 Alpha virt. eigenvalues -- 0.37649 0.46886 0.49750 0.52330 0.53469 Alpha virt. eigenvalues -- 0.54049 0.54424 0.57017 0.59308 0.59596 Alpha virt. eigenvalues -- 0.60365 0.61281 0.62271 0.62868 0.63199 Alpha virt. eigenvalues -- 0.64092 0.69069 0.69723 0.71924 0.74564 Alpha virt. eigenvalues -- 0.76691 0.81281 0.82244 0.83994 0.84596 Alpha virt. eigenvalues -- 0.85209 0.85831 0.86297 0.87829 0.91279 Alpha virt. eigenvalues -- 0.92596 0.94521 0.95054 0.96486 0.97663 Alpha virt. eigenvalues -- 0.97944 1.02959 1.05347 1.06216 1.10396 Alpha virt. eigenvalues -- 1.12448 1.20013 1.20474 1.24771 1.26859 Alpha virt. eigenvalues -- 1.31913 1.35469 1.38494 1.43870 1.45648 Alpha virt. eigenvalues -- 1.48412 1.50266 1.50544 1.53156 1.59146 Alpha virt. eigenvalues -- 1.59614 1.79484 1.79508 1.84335 1.87647 Alpha virt. eigenvalues -- 1.90001 1.92987 1.95066 1.95624 1.96761 Alpha virt. eigenvalues -- 2.00271 2.04711 2.07123 2.10306 2.14841 Alpha virt. eigenvalues -- 2.15213 2.15466 2.16281 2.20521 2.21053 Alpha virt. eigenvalues -- 2.26283 2.27758 2.30121 2.32202 2.33271 Alpha virt. eigenvalues -- 2.41961 2.49937 2.58048 2.58593 2.60194 Alpha virt. eigenvalues -- 2.61232 2.65718 2.68146 2.75288 2.77141 Alpha virt. eigenvalues -- 2.80875 2.90603 2.93300 3.19094 3.42656 Alpha virt. eigenvalues -- 4.05398 4.10034 4.13080 4.16508 4.26744 Alpha virt. eigenvalues -- 4.32615 4.34557 4.43245 4.72597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494526 0.520233 -0.007780 -0.035754 -0.007206 0.520652 2 C 0.520233 5.028743 0.537575 -0.041012 -0.043821 -0.062675 3 C -0.007780 0.537575 4.841196 0.551107 -0.024026 -0.043588 4 C -0.035754 -0.041012 0.551107 4.869793 0.551794 -0.040452 5 C -0.007206 -0.043821 -0.024026 0.551794 4.848955 0.536629 6 C 0.520652 -0.062675 -0.043588 -0.040452 0.536629 5.036085 7 N 0.318906 -0.072696 0.005093 0.000378 0.005135 -0.073099 8 H -0.041883 0.351772 -0.042054 0.004807 0.000428 0.005621 9 H 0.003553 -0.039252 0.356639 -0.042861 0.004767 0.000909 10 C -0.039438 -0.010918 0.000041 0.000006 -0.000092 0.005948 11 H -0.006842 0.004028 0.000297 -0.000009 0.000003 -0.000231 12 H -0.001873 0.004728 -0.000050 -0.000011 -0.000010 0.000196 13 H 0.003560 0.000486 -0.000006 0.000000 0.000003 -0.000150 14 H -0.042518 0.005920 0.000355 0.005020 -0.045386 0.348374 15 H 0.003776 0.000869 0.004965 -0.044175 0.353529 -0.042568 16 H 0.000743 0.004818 -0.042716 0.358546 -0.044791 0.004824 17 C -0.039932 0.006059 -0.000100 0.000008 0.000004 -0.012202 18 H -0.006533 -0.000231 0.000003 -0.000010 0.000285 0.004033 19 H 0.003430 -0.000145 0.000003 0.000000 -0.000006 0.000492 20 H -0.001832 0.000185 -0.000011 -0.000011 -0.000055 0.005149 7 8 9 10 11 12 1 C 0.318906 -0.041883 0.003553 -0.039438 -0.006842 -0.001873 2 C -0.072696 0.351772 -0.039252 -0.010918 0.004028 0.004728 3 C 0.005093 -0.042054 0.356639 0.000041 0.000297 -0.000050 4 C 0.000378 0.004807 -0.042861 0.000006 -0.000009 -0.000011 5 C 0.005135 0.000428 0.004767 -0.000092 0.000003 -0.000010 6 C -0.073099 0.005621 0.000909 0.005948 -0.000231 0.000196 7 N 6.902334 -0.012044 -0.000108 0.324982 -0.040468 -0.049807 8 H -0.012044 0.602112 -0.006321 0.007843 0.000264 0.000665 9 H -0.000108 -0.006321 0.597344 -0.000003 -0.000001 -0.000001 10 C 0.324982 0.007843 -0.000003 4.969116 0.377276 0.365841 11 H -0.040468 0.000264 -0.000001 0.377276 0.568465 -0.050684 12 H -0.049807 0.000665 -0.000001 0.365841 -0.050684 0.608714 13 H -0.032704 0.000024 0.000000 0.374435 -0.025501 -0.033319 14 H -0.012586 -0.000174 0.000016 -0.000036 -0.000004 0.000003 15 H -0.000112 0.000016 -0.000212 0.000002 0.000000 0.000000 16 H 0.000005 -0.000182 -0.005495 0.000000 0.000000 0.000000 17 C 0.331267 -0.000028 0.000002 -0.061244 0.004523 0.000865 18 H -0.041772 -0.000004 0.000000 0.004516 0.000034 -0.000442 19 H -0.032600 -0.000004 0.000000 -0.006744 0.000363 -0.000272 20 H -0.050318 0.000004 0.000000 0.001114 -0.000439 0.002332 13 14 15 16 17 18 1 C 0.003560 -0.042518 0.003776 0.000743 -0.039932 -0.006533 2 C 0.000486 0.005920 0.000869 0.004818 0.006059 -0.000231 3 C -0.000006 0.000355 0.004965 -0.042716 -0.000100 0.000003 4 C 0.000000 0.005020 -0.044175 0.358546 0.000008 -0.000010 5 C 0.000003 -0.045386 0.353529 -0.044791 0.000004 0.000285 6 C -0.000150 0.348374 -0.042568 0.004824 -0.012202 0.004033 7 N -0.032704 -0.012586 -0.000112 0.000005 0.331267 -0.041772 8 H 0.000024 -0.000174 0.000016 -0.000182 -0.000028 -0.000004 9 H 0.000000 0.000016 -0.000212 -0.005495 0.000002 0.000000 10 C 0.374435 -0.000036 0.000002 0.000000 -0.061244 0.004516 11 H -0.025501 -0.000004 0.000000 0.000000 0.004523 0.000034 12 H -0.033319 0.000003 0.000000 0.000000 0.000865 -0.000442 13 H 0.561356 -0.000004 0.000000 0.000000 -0.007462 0.000398 14 H -0.000004 0.628678 -0.006818 -0.000186 0.007970 0.000251 15 H 0.000000 -0.006818 0.625324 -0.005715 -0.000004 -0.000001 16 H 0.000000 -0.000186 -0.005715 0.612744 0.000000 0.000000 17 C -0.007462 0.007970 -0.000004 0.000000 4.965165 0.374477 18 H 0.000398 0.000251 -0.000001 0.000000 0.374477 0.589068 19 H 0.006920 0.000011 0.000000 0.000000 0.374947 -0.026158 20 H -0.000241 0.000845 -0.000001 0.000000 0.361951 -0.054239 19 20 1 C 0.003430 -0.001832 2 C -0.000145 0.000185 3 C 0.000003 -0.000011 4 C 0.000000 -0.000011 5 C -0.000006 -0.000055 6 C 0.000492 0.005149 7 N -0.032600 -0.050318 8 H -0.000004 0.000004 9 H 0.000000 0.000000 10 C -0.006744 0.001114 11 H 0.000363 -0.000439 12 H -0.000272 0.002332 13 H 0.006920 -0.000241 14 H 0.000011 0.000845 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.374947 0.361951 18 H -0.026158 -0.054239 19 H 0.561968 -0.033985 20 H -0.033985 0.625530 Mulliken atomic charges: 1 1 C 0.362212 2 C -0.194666 3 C -0.136944 4 C -0.137164 5 C -0.136139 6 C -0.193948 7 N -0.469784 8 H 0.129136 9 H 0.131023 10 C -0.312643 11 H 0.168927 12 H 0.153126 13 H 0.152206 14 H 0.110267 15 H 0.111126 16 H 0.117403 17 C -0.306266 18 H 0.156325 19 H 0.151781 20 H 0.144023 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362212 2 C -0.065530 3 C -0.005921 4 C -0.019761 5 C -0.025013 6 C -0.083681 7 N -0.469784 8 H 0.000000 9 H 0.000000 10 C 0.161615 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.145863 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.550963 2 C -0.192902 3 C 0.117973 4 C -0.183710 5 C 0.113600 6 C -0.195282 7 N -0.842117 8 H 0.032792 9 H 0.012918 10 C 0.389435 11 H -0.023455 12 H -0.069736 13 H -0.010763 14 H 0.020346 15 H -0.003361 16 H 0.011151 17 C 0.398955 18 H -0.035375 19 H -0.011466 20 H -0.079965 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.550963 2 C -0.160110 3 C 0.130891 4 C -0.172558 5 C 0.110238 6 C -0.174936 7 N -0.842117 8 H 0.000000 9 H 0.000000 10 C 0.285481 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.272148 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.4081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8381 Y= -0.4635 Z= 0.2506 Tot= 1.9121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1474 YY= -49.7676 ZZ= -58.2840 XY= 0.1202 XZ= 0.1890 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9189 YY= 2.2988 ZZ= -6.2177 XY= 0.1202 XZ= 0.1890 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6975 YYY= -2.6760 ZZZ= 0.4715 XYY= 1.6126 XXY= -1.8905 XXZ= 0.7694 XZZ= 5.9957 YZZ= -0.3737 YYZ= -0.9589 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1119.0213 YYYY= -456.5096 ZZZZ= -75.0707 XXXY= 1.0449 XXXZ= -4.5796 YYYX= 0.5527 YYYZ= 0.0574 ZZZX= 0.9840 ZZZY= -0.0628 XXYY= -264.3529 XXZZ= -229.2134 YYZZ= -95.7549 XXYZ= -0.0974 YYXZ= -2.1942 ZZXY= -0.1386 N-N= 4.284248668144D+02 E-N=-1.704811624901D+03 KE= 3.625966524656D+02 Exact polarizability: 126.289 0.115 96.496 -0.390 0.020 43.589 Approx polarizability: 186.871 0.277 155.904 -3.047 0.044 64.353 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010393 0.000258743 -0.000033309 2 6 -0.000103562 -0.000005415 -0.000000547 3 6 0.000195266 -0.000420923 0.000009492 4 6 -0.000007085 0.000576430 0.000001621 5 6 -0.000210115 -0.000411499 0.000003626 6 6 0.000088560 -0.000047053 0.000015843 7 7 0.000019116 0.001086547 0.000024068 8 1 -0.000155843 0.000089561 -0.000001026 9 1 0.000154318 0.000157693 -0.000007387 10 6 0.000404156 -0.000983058 0.000150570 11 1 0.000114811 0.000192073 0.000159617 12 1 0.000022167 0.000151563 -0.000232241 13 1 -0.000011999 -0.000114495 -0.000040592 14 1 0.000149809 0.000130378 0.000002316 15 1 -0.000147946 0.000194827 0.000013031 16 1 0.000000826 -0.000104092 0.000004938 17 6 -0.000398251 -0.001029374 -0.000199377 18 1 -0.000113715 0.000204803 -0.000156470 19 1 0.000014670 -0.000101513 0.000034346 20 1 -0.000025576 0.000174804 0.000251481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086547 RMS 0.000288302 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 The nuclear repulsion energy is now 428.4248668144 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) = -366.215365058 A.U. after 9 cycles Convg = 0.6145D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 88.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34693 -10.21815 -10.21725 -10.21136 -10.17835 Alpha occ. eigenvalues -- -10.17566 -10.17342 -10.17094 -10.16748 -0.93994 Alpha occ. eigenvalues -- -0.82939 -0.73843 -0.73461 -0.71421 -0.65183 Alpha occ. eigenvalues -- -0.58969 -0.56680 -0.52135 -0.47109 -0.46716 Alpha occ. eigenvalues -- -0.45955 -0.44005 -0.41219 -0.41017 -0.40226 Alpha occ. eigenvalues -- -0.39102 -0.37728 -0.35386 -0.34514 -0.32533 Alpha occ. eigenvalues -- -0.27579 -0.23628 -0.18437 Alpha virt. eigenvalues -- 0.01339 0.02685 0.08679 0.10921 0.12025 Alpha virt. eigenvalues -- 0.12949 0.15634 0.16029 0.16567 0.17351 Alpha virt. eigenvalues -- 0.18198 0.18638 0.18936 0.20572 0.22767 Alpha virt. eigenvalues -- 0.25346 0.28579 0.32009 0.32966 0.35078 Alpha virt. eigenvalues -- 0.37649 0.46886 0.49751 0.52330 0.53469 Alpha virt. eigenvalues -- 0.54050 0.54424 0.57017 0.59308 0.59596 Alpha virt. eigenvalues -- 0.60365 0.61281 0.62271 0.62868 0.63199 Alpha virt. eigenvalues -- 0.64092 0.69070 0.69723 0.71924 0.74564 Alpha virt. eigenvalues -- 0.76691 0.81281 0.82244 0.83993 0.84596 Alpha virt. eigenvalues -- 0.85209 0.85831 0.86297 0.87830 0.91279 Alpha virt. eigenvalues -- 0.92596 0.94521 0.95054 0.96486 0.97663 Alpha virt. eigenvalues -- 0.97944 1.02959 1.05347 1.06216 1.10396 Alpha virt. eigenvalues -- 1.12448 1.20013 1.20474 1.24771 1.26859 Alpha virt. eigenvalues -- 1.31913 1.35468 1.38494 1.43870 1.45648 Alpha virt. eigenvalues -- 1.48412 1.50267 1.50544 1.53156 1.59146 Alpha virt. eigenvalues -- 1.59615 1.79484 1.79507 1.84335 1.87647 Alpha virt. eigenvalues -- 1.90001 1.92987 1.95066 1.95624 1.96761 Alpha virt. eigenvalues -- 2.00271 2.04711 2.07123 2.10306 2.14842 Alpha virt. eigenvalues -- 2.15212 2.15466 2.16281 2.20520 2.21054 Alpha virt. eigenvalues -- 2.26283 2.27758 2.30121 2.32202 2.33271 Alpha virt. eigenvalues -- 2.41961 2.49937 2.58048 2.58593 2.60194 Alpha virt. eigenvalues -- 2.61232 2.65718 2.68146 2.75288 2.77141 Alpha virt. eigenvalues -- 2.80875 2.90603 2.93300 3.19094 3.42656 Alpha virt. eigenvalues -- 4.05398 4.10034 4.13080 4.16508 4.26744 Alpha virt. eigenvalues -- 4.32615 4.34557 4.43245 4.72597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494526 0.520653 -0.007204 -0.035754 -0.007781 0.520231 2 C 0.520653 5.036091 0.536624 -0.040452 -0.043588 -0.062675 3 C -0.007204 0.536624 4.848957 0.551796 -0.024026 -0.043821 4 C -0.035754 -0.040452 0.551796 4.869793 0.551105 -0.041012 5 C -0.007781 -0.043588 -0.024026 0.551105 4.841195 0.537580 6 C 0.520231 -0.062675 -0.043821 -0.041012 0.537580 5.028737 7 N 0.318906 -0.073100 0.005135 0.000378 0.005093 -0.072695 8 H -0.042518 0.348375 -0.045387 0.005020 0.000355 0.005920 9 H 0.003776 -0.042567 0.353529 -0.044175 0.004965 0.000869 10 C -0.039932 -0.012201 0.000004 0.000008 -0.000100 0.006060 11 H -0.006533 0.004036 0.000285 -0.000010 0.000003 -0.000231 12 H -0.001831 0.005147 -0.000055 -0.000011 -0.000011 0.000185 13 H 0.003429 0.000492 -0.000006 0.000000 0.000003 -0.000145 14 H -0.041883 0.005621 0.000428 0.004807 -0.042053 0.351771 15 H 0.003554 0.000909 0.004767 -0.042861 0.356639 -0.039253 16 H 0.000743 0.004824 -0.044791 0.358546 -0.042716 0.004818 17 C -0.039438 0.005947 -0.000092 0.000006 0.000041 -0.010919 18 H -0.006841 -0.000231 0.000003 -0.000009 0.000297 0.004026 19 H 0.003560 -0.000150 0.000003 0.000000 -0.000006 0.000486 20 H -0.001874 0.000196 -0.000010 -0.000011 -0.000050 0.004730 7 8 9 10 11 12 1 C 0.318906 -0.042518 0.003776 -0.039932 -0.006533 -0.001831 2 C -0.073100 0.348375 -0.042567 -0.012201 0.004036 0.005147 3 C 0.005135 -0.045387 0.353529 0.000004 0.000285 -0.000055 4 C 0.000378 0.005020 -0.044175 0.000008 -0.000010 -0.000011 5 C 0.005093 0.000355 0.004965 -0.000100 0.000003 -0.000011 6 C -0.072695 0.005920 0.000869 0.006060 -0.000231 0.000185 7 N 6.902333 -0.012586 -0.000112 0.331272 -0.041770 -0.050320 8 H -0.012586 0.628678 -0.006818 0.007970 0.000251 0.000846 9 H -0.000112 -0.006818 0.625323 -0.000004 -0.000001 -0.000001 10 C 0.331272 0.007970 -0.000004 4.965157 0.374476 0.361950 11 H -0.041770 0.000251 -0.000001 0.374476 0.589056 -0.054238 12 H -0.050320 0.000846 -0.000001 0.361950 -0.054238 0.625545 13 H -0.032601 0.000011 0.000000 0.374949 -0.026154 -0.033991 14 H -0.012044 -0.000174 0.000016 -0.000028 -0.000004 0.000004 15 H -0.000108 0.000016 -0.000212 0.000002 0.000000 0.000000 16 H 0.000005 -0.000186 -0.005715 0.000000 0.000000 0.000000 17 C 0.324977 -0.000036 0.000002 -0.061244 0.004516 0.001113 18 H -0.040471 -0.000004 0.000000 0.004523 0.000034 -0.000439 19 H -0.032703 -0.000004 0.000000 -0.007462 0.000398 -0.000240 20 H -0.049806 0.000003 0.000000 0.000865 -0.000442 0.002332 13 14 15 16 17 18 1 C 0.003429 -0.041883 0.003554 0.000743 -0.039438 -0.006841 2 C 0.000492 0.005621 0.000909 0.004824 0.005947 -0.000231 3 C -0.000006 0.000428 0.004767 -0.044791 -0.000092 0.000003 4 C 0.000000 0.004807 -0.042861 0.358546 0.000006 -0.000009 5 C 0.000003 -0.042053 0.356639 -0.042716 0.000041 0.000297 6 C -0.000145 0.351771 -0.039253 0.004818 -0.010919 0.004026 7 N -0.032601 -0.012044 -0.000108 0.000005 0.324977 -0.040471 8 H 0.000011 -0.000174 0.000016 -0.000186 -0.000036 -0.000004 9 H 0.000000 0.000016 -0.000212 -0.005715 0.000002 0.000000 10 C 0.374949 -0.000028 0.000002 0.000000 -0.061244 0.004523 11 H -0.026154 -0.000004 0.000000 0.000000 0.004516 0.000034 12 H -0.033991 0.000004 0.000000 0.000000 0.001113 -0.000439 13 H 0.561969 -0.000004 0.000000 0.000000 -0.006744 0.000364 14 H -0.000004 0.602112 -0.006321 -0.000182 0.007843 0.000265 15 H 0.000000 -0.006321 0.597344 -0.005495 -0.000003 -0.000001 16 H 0.000000 -0.000182 -0.005495 0.612744 0.000000 0.000000 17 C -0.006744 0.007843 -0.000003 0.000000 4.969124 0.377278 18 H 0.000364 0.000265 -0.000001 0.000000 0.377278 0.568476 19 H 0.006919 0.000024 0.000000 0.000000 0.374434 -0.025505 20 H -0.000273 0.000665 -0.000001 0.000000 0.365841 -0.050686 19 20 1 C 0.003560 -0.001874 2 C -0.000150 0.000196 3 C 0.000003 -0.000010 4 C 0.000000 -0.000011 5 C -0.000006 -0.000050 6 C 0.000486 0.004730 7 N -0.032703 -0.049806 8 H -0.000004 0.000003 9 H 0.000000 0.000000 10 C -0.007462 0.000865 11 H 0.000398 -0.000442 12 H -0.000240 0.002332 13 H 0.006919 -0.000273 14 H 0.000024 0.000665 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.374434 0.365841 18 H -0.025505 -0.050686 19 H 0.561354 -0.033313 20 H -0.033313 0.608702 Mulliken atomic charges: 1 1 C 0.362211 2 C -0.193952 3 C -0.136138 4 C -0.137164 5 C -0.136945 6 C -0.194663 7 N -0.469784 8 H 0.110267 9 H 0.111126 10 C -0.306264 11 H 0.156328 12 H 0.144017 13 H 0.151783 14 H 0.129136 15 H 0.131023 16 H 0.117403 17 C -0.312645 18 H 0.168925 19 H 0.152205 20 H 0.153131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362211 2 C -0.083685 3 C -0.025012 4 C -0.019761 5 C -0.005922 6 C -0.065526 7 N -0.469784 8 H 0.000000 9 H 0.000000 10 C 0.145863 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.161615 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.550963 2 C -0.195280 3 C 0.113597 4 C -0.183709 5 C 0.117976 6 C -0.192904 7 N -0.842118 8 H 0.020344 9 H -0.003361 10 C 0.398964 11 H -0.035362 12 H -0.079981 13 H -0.011471 14 H 0.032793 15 H 0.012918 16 H 0.011151 17 C 0.389426 18 H -0.023467 19 H -0.010759 20 H -0.069721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.550963 2 C -0.174936 3 C 0.110235 4 C -0.172558 5 C 0.130894 6 C -0.160110 7 N -0.842118 8 H 0.000000 9 H 0.000000 10 C 0.272150 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.285479 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.4081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8381 Y= 0.4635 Z= 0.2506 Tot= 1.9121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1474 YY= -49.7676 ZZ= -58.2840 XY= -0.1202 XZ= 0.1890 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9189 YY= 2.2988 ZZ= -6.2177 XY= -0.1202 XZ= 0.1890 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.6975 YYY= 2.6761 ZZZ= 0.4715 XYY= 1.6126 XXY= 1.8905 XXZ= 0.7693 XZZ= 5.9957 YZZ= 0.3736 YYZ= -0.9589 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1119.0213 YYYY= -456.5096 ZZZZ= -75.0706 XXXY= -1.0446 XXXZ= -4.5795 YYYX= -0.5520 YYYZ= -0.0607 ZZZX= 0.9841 ZZZY= 0.0644 XXYY= -264.3529 XXZZ= -229.2134 YYZZ= -95.7550 XXYZ= 0.0975 YYXZ= -2.1941 ZZXY= 0.1382 N-N= 4.284248668144D+02 E-N=-1.704811623773D+03 KE= 3.625966523683D+02 Exact polarizability: 126.289 -0.115 96.496 -0.390 -0.023 43.589 Approx polarizability: 186.871 -0.277 155.904 -3.047 -0.050 64.353 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010426 -0.000258454 -0.000033331 2 6 0.000090010 0.000047758 0.000015422 3 6 -0.000209804 0.000411632 0.000003731 4 6 -0.000007083 -0.000576219 0.000001660 5 6 0.000194951 0.000421065 0.000009311 6 6 -0.000105008 0.000006112 -0.000000246 7 7 0.000019102 -0.001086367 0.000023914 8 1 0.000151509 -0.000130997 0.000001834 9 1 -0.000147806 -0.000194803 0.000013068 10 6 -0.000399173 0.001029105 -0.000198460 11 1 -0.000114774 -0.000205524 -0.000156803 12 1 -0.000025791 -0.000174480 0.000251181 13 1 0.000014295 0.000101588 0.000034919 14 1 -0.000157543 -0.000090173 -0.000000450 15 1 0.000154178 -0.000157675 -0.000007377 16 1 0.000000828 0.000104131 0.000004939 17 6 0.000404987 0.000982791 0.000149643 18 1 0.000115805 -0.000192908 0.000160010 19 1 -0.000011610 0.000114590 -0.000041108 20 1 0.000022503 -0.000151171 -0.000231856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086367 RMS 0.000288348 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 The nuclear repulsion energy is now 428.4248668144 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) = -366.215084292 A.U. after 9 cycles Convg = 0.3680D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 88.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34700 -10.21817 -10.21458 -10.21457 -10.17709 Alpha occ. eigenvalues -- -10.17707 -10.17223 -10.17222 -10.16758 -0.94002 Alpha occ. eigenvalues -- -0.82944 -0.73840 -0.73477 -0.71437 -0.65201 Alpha occ. eigenvalues -- -0.58975 -0.56694 -0.52142 -0.47126 -0.46733 Alpha occ. eigenvalues -- -0.45959 -0.44008 -0.41234 -0.41049 -0.40256 Alpha occ. eigenvalues -- -0.39096 -0.37751 -0.35397 -0.34524 -0.32544 Alpha occ. eigenvalues -- -0.27589 -0.23634 -0.18444 Alpha virt. eigenvalues -- 0.01336 0.02672 0.08720 0.10948 0.12082 Alpha virt. eigenvalues -- 0.12833 0.15562 0.16023 0.16598 0.17154 Alpha virt. eigenvalues -- 0.18228 0.18545 0.18912 0.20656 0.22704 Alpha virt. eigenvalues -- 0.25328 0.28570 0.32006 0.32949 0.35061 Alpha virt. eigenvalues -- 0.37637 0.46874 0.49709 0.52371 0.53431 Alpha virt. eigenvalues -- 0.54029 0.54442 0.57016 0.59300 0.59600 Alpha virt. eigenvalues -- 0.60367 0.61291 0.62240 0.62908 0.63084 Alpha virt. eigenvalues -- 0.64151 0.69078 0.69763 0.71885 0.74554 Alpha virt. eigenvalues -- 0.76702 0.81218 0.82224 0.83962 0.84737 Alpha virt. eigenvalues -- 0.85073 0.85882 0.86216 0.87733 0.91278 Alpha virt. eigenvalues -- 0.92572 0.94568 0.95031 0.96474 0.97644 Alpha virt. eigenvalues -- 0.97892 1.02972 1.05363 1.06198 1.10385 Alpha virt. eigenvalues -- 1.12449 1.20003 1.20475 1.24770 1.26855 Alpha virt. eigenvalues -- 1.31926 1.35461 1.38463 1.43854 1.45653 Alpha virt. eigenvalues -- 1.48413 1.50252 1.50535 1.53151 1.59179 Alpha virt. eigenvalues -- 1.59568 1.79488 1.79489 1.84336 1.87625 Alpha virt. eigenvalues -- 1.89994 1.92976 1.95055 1.95617 1.96762 Alpha virt. eigenvalues -- 2.00265 2.04703 2.07115 2.10291 2.14840 Alpha virt. eigenvalues -- 2.15188 2.15452 2.16276 2.20524 2.21021 Alpha virt. eigenvalues -- 2.26275 2.27736 2.30102 2.32188 2.33265 Alpha virt. eigenvalues -- 2.41945 2.49935 2.58042 2.58580 2.60185 Alpha virt. eigenvalues -- 2.61224 2.65714 2.68140 2.75282 2.77137 Alpha virt. eigenvalues -- 2.80870 2.90595 2.93298 3.19089 3.42650 Alpha virt. eigenvalues -- 4.05390 4.10032 4.13071 4.16502 4.26721 Alpha virt. eigenvalues -- 4.32600 4.34552 4.43235 4.72592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494890 0.520132 -0.007453 -0.035773 -0.007455 0.520131 2 C 0.520132 5.032430 0.537049 -0.040697 -0.043728 -0.062720 3 C -0.007453 0.537049 4.845059 0.551440 -0.024006 -0.043728 4 C -0.035773 -0.040697 0.551440 4.869876 0.551439 -0.040697 5 C -0.007455 -0.043728 -0.024006 0.551439 4.845057 0.537054 6 C 0.520131 -0.062720 -0.043728 -0.040697 0.537054 5.032423 7 N 0.319073 -0.072888 0.005115 0.000378 0.005115 -0.072887 8 H -0.042162 0.350110 -0.043721 0.004912 0.000394 0.005768 9 H 0.003669 -0.040888 0.355170 -0.043581 0.004869 0.000888 10 C -0.039552 -0.011747 0.000016 0.000007 -0.000096 0.006028 11 H -0.006490 0.003861 0.000289 -0.000009 0.000002 -0.000234 12 H -0.002017 0.005113 -0.000054 -0.000012 -0.000011 0.000200 13 H 0.003471 0.000498 -0.000006 0.000000 0.000003 -0.000149 14 H -0.042162 0.005768 0.000394 0.004912 -0.043720 0.350110 15 H 0.003669 0.000888 0.004869 -0.043581 0.355170 -0.040888 16 H 0.000742 0.004827 -0.043805 0.358499 -0.043804 0.004827 17 C -0.039552 0.006028 -0.000096 0.000007 0.000016 -0.011748 18 H -0.006490 -0.000234 0.000002 -0.000009 0.000289 0.003859 19 H 0.003471 -0.000149 0.000003 0.000000 -0.000006 0.000498 20 H -0.002017 0.000200 -0.000011 -0.000012 -0.000054 0.005115 7 8 9 10 11 12 1 C 0.319073 -0.042162 0.003669 -0.039552 -0.006490 -0.002017 2 C -0.072888 0.350110 -0.040888 -0.011747 0.003861 0.005113 3 C 0.005115 -0.043721 0.355170 0.000016 0.000289 -0.000054 4 C 0.000378 0.004912 -0.043581 0.000007 -0.000009 -0.000012 5 C 0.005115 0.000394 0.004869 -0.000096 0.000002 -0.000011 6 C -0.072887 0.005768 0.000888 0.006028 -0.000234 0.000200 7 N 6.898108 -0.012347 -0.000110 0.328951 -0.040557 -0.050792 8 H -0.012347 0.615254 -0.006572 0.008041 0.000330 0.000723 9 H -0.000110 -0.006572 0.611445 -0.000003 -0.000001 -0.000001 10 C 0.328951 0.008041 -0.000003 4.967579 0.377767 0.360708 11 H -0.040557 0.000330 -0.000001 0.377767 0.569501 -0.052732 12 H -0.050792 0.000723 -0.000001 0.360708 -0.052732 0.630464 13 H -0.032511 0.000018 0.000000 0.374918 -0.025119 -0.034432 14 H -0.012347 -0.000174 0.000016 -0.000031 -0.000004 0.000003 15 H -0.000110 0.000016 -0.000213 0.000002 0.000000 0.000000 16 H 0.000005 -0.000184 -0.005610 0.000000 0.000000 0.000000 17 C 0.328946 -0.000031 0.000002 -0.061367 0.004473 0.000952 18 H -0.040560 -0.000004 0.000000 0.004472 0.000034 -0.000444 19 H -0.032510 -0.000004 0.000000 -0.007030 0.000379 -0.000270 20 H -0.050791 0.000003 0.000000 0.000953 -0.000444 0.002425 13 14 15 16 17 18 1 C 0.003471 -0.042162 0.003669 0.000742 -0.039552 -0.006490 2 C 0.000498 0.005768 0.000888 0.004827 0.006028 -0.000234 3 C -0.000006 0.000394 0.004869 -0.043805 -0.000096 0.000002 4 C 0.000000 0.004912 -0.043581 0.358499 0.000007 -0.000009 5 C 0.000003 -0.043720 0.355170 -0.043804 0.000016 0.000289 6 C -0.000149 0.350110 -0.040888 0.004827 -0.011748 0.003859 7 N -0.032511 -0.012347 -0.000110 0.000005 0.328946 -0.040560 8 H 0.000018 -0.000174 0.000016 -0.000184 -0.000031 -0.000004 9 H 0.000000 0.000016 -0.000213 -0.005610 0.000002 0.000000 10 C 0.374918 -0.000031 0.000002 0.000000 -0.061367 0.004472 11 H -0.025119 -0.000004 0.000000 0.000000 0.004473 0.000034 12 H -0.034432 0.000003 0.000000 0.000000 0.000952 -0.000444 13 H 0.560267 -0.000004 0.000000 0.000000 -0.007031 0.000380 14 H -0.000004 0.615253 -0.006572 -0.000184 0.008042 0.000330 15 H 0.000000 -0.006572 0.611444 -0.005610 -0.000003 -0.000001 16 H 0.000000 -0.000184 -0.005610 0.613268 0.000000 0.000000 17 C -0.007031 0.008042 -0.000003 0.000000 4.967586 0.377769 18 H 0.000380 0.000330 -0.000001 0.000000 0.377769 0.569512 19 H 0.006919 0.000018 0.000000 0.000000 0.374916 -0.025123 20 H -0.000270 0.000722 -0.000001 0.000000 0.360708 -0.052734 19 20 1 C 0.003471 -0.002017 2 C -0.000149 0.000200 3 C 0.000003 -0.000011 4 C 0.000000 -0.000012 5 C -0.000006 -0.000054 6 C 0.000498 0.005115 7 N -0.032510 -0.050791 8 H -0.000004 0.000003 9 H 0.000000 0.000000 10 C -0.007030 0.000953 11 H 0.000379 -0.000444 12 H -0.000270 0.002425 13 H 0.006919 -0.000270 14 H 0.000018 0.000722 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.374916 0.360708 18 H -0.025123 -0.052734 19 H 0.560268 -0.034426 20 H -0.034426 0.630450 Mulliken atomic charges: 1 1 C 0.361876 2 C -0.193851 3 C -0.136526 4 C -0.137100 5 C -0.136526 6 C -0.193847 7 N -0.467281 8 H 0.119629 9 H 0.120920 10 C -0.309616 11 H 0.168953 12 H 0.140178 13 H 0.153047 14 H 0.119630 15 H 0.120921 16 H 0.117030 17 C -0.309617 18 H 0.168951 19 H 0.153044 20 H 0.140184 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.361876 2 C -0.074222 3 C -0.015605 4 C -0.020070 5 C -0.015605 6 C -0.074217 7 N -0.467281 8 H 0.000000 9 H 0.000000 10 C 0.152563 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.152562 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.550862 2 C -0.193893 3 C 0.115776 4 C -0.183682 5 C 0.115779 6 C -0.193895 7 N -0.841124 8 H 0.026625 9 H 0.004669 10 C 0.395004 11 H -0.024401 12 H -0.081902 13 H -0.010329 14 H 0.026627 15 H 0.004670 16 H 0.010845 17 C 0.394996 18 H -0.024414 19 H -0.010326 20 H -0.081887 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.550862 2 C -0.167268 3 C 0.120445 4 C -0.172837 5 C 0.120449 6 C -0.167268 7 N -0.841124 8 H 0.000000 9 H 0.000000 10 C 0.278373 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.278370 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.4344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8401 Y= 0.0000 Z= 0.0411 Tot= 1.8405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1540 YY= -49.7542 ZZ= -58.3262 XY= 0.0000 XZ= 0.0697 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9241 YY= 2.3239 ZZ= -6.2480 XY= 0.0000 XZ= 0.0697 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8232 YYY= 0.0001 ZZZ= 0.0914 XYY= 1.6291 XXY= 0.0001 XXZ= -0.1213 XZZ= 5.9069 YZZ= -0.0001 YYZ= -1.4857 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1118.8361 YYYY= -456.2676 ZZZZ= -75.2747 XXXY= 0.0001 XXXZ= -5.2438 YYYX= 0.0003 YYYZ= -0.0016 ZZZX= 0.5846 ZZZY= 0.0007 XXYY= -264.3540 XXZZ= -229.4599 YYZZ= -95.8751 XXYZ= 0.0001 YYXZ= -2.7746 ZZXY= -0.0003 N-N= 4.284248668144D+02 E-N=-1.704803173653D+03 KE= 3.625960975484D+02 Exact polarizability: 126.321 0.000 96.512 -0.324 -0.001 43.657 Approx polarizability: 186.914 0.000 155.924 -2.994 -0.003 64.453 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048897 0.000000182 -0.000367364 2 6 0.000002984 0.000017685 0.000379657 3 6 0.000010794 -0.000001993 0.000185765 4 6 0.000018323 0.000000098 0.000311107 5 6 0.000010486 0.000002179 0.000185618 6 6 0.000001534 -0.000016953 0.000380013 7 7 0.000106109 0.000000072 0.000665148 8 1 -0.000009620 -0.000006709 -0.000221416 9 1 0.000004650 -0.000010511 -0.000195366 10 6 -0.000046305 0.000184023 -0.000638871 11 1 0.000094882 0.000139901 0.000104606 12 1 -0.000098353 -0.000128452 0.000323822 13 1 -0.000038132 -0.000039428 -0.000131784 14 1 -0.000011335 0.000006064 -0.000220881 15 1 0.000004523 0.000010500 -0.000195381 16 1 -0.000014022 0.000000015 -0.000221665 17 6 -0.000045452 -0.000184273 -0.000639803 18 1 0.000095867 -0.000140679 0.000104993 19 1 -0.000037689 0.000039479 -0.000132345 20 1 -0.000098140 0.000128797 0.000324146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665148 RMS 0.000205865 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. 157 basis functions, 296 primitive gaussians, 157 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4248668144 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 157 RedAO= T NBF= 157 NBsUse= 157 1.00D-06 NBFU= 157 The nuclear repulsion energy is now 428.4248668144 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) = -366.215456908 A.U. after 9 cycles Convg = 0.3540D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 157 NBasis= 157 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 157 NOA= 33 NOB= 33 NVA= 124 NVB= 124 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 88.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34684 -10.21811 -10.21403 -10.21402 -10.17692 Alpha occ. eigenvalues -- -10.17691 -10.17211 -10.17211 -10.16735 -0.93984 Alpha occ. eigenvalues -- -0.82929 -0.73820 -0.73458 -0.71405 -0.65169 Alpha occ. eigenvalues -- -0.58959 -0.56666 -0.52121 -0.47090 -0.46695 Alpha occ. eigenvalues -- -0.45922 -0.43990 -0.41208 -0.40987 -0.40204 Alpha occ. eigenvalues -- -0.39082 -0.37749 -0.35375 -0.34507 -0.32530 Alpha occ. eigenvalues -- -0.27568 -0.23624 -0.18429 Alpha virt. eigenvalues -- 0.01345 0.02698 0.08725 0.10943 0.12101 Alpha virt. eigenvalues -- 0.12868 0.15717 0.16120 0.16733 0.17388 Alpha virt. eigenvalues -- 0.18138 0.18637 0.18938 0.20656 0.22639 Alpha virt. eigenvalues -- 0.25353 0.28592 0.32022 0.32979 0.35089 Alpha virt. eigenvalues -- 0.37660 0.46901 0.49796 0.52330 0.53507 Alpha virt. eigenvalues -- 0.54037 0.54405 0.57028 0.59317 0.59588 Alpha virt. eigenvalues -- 0.60358 0.61309 0.62265 0.62889 0.63270 Alpha virt. eigenvalues -- 0.64023 0.69063 0.69678 0.71962 0.74589 Alpha virt. eigenvalues -- 0.76673 0.81350 0.82266 0.84092 0.84727 Alpha virt. eigenvalues -- 0.85074 0.85902 0.86228 0.87906 0.91285 Alpha virt. eigenvalues -- 0.92594 0.94510 0.95105 0.96498 0.97687 Alpha virt. eigenvalues -- 0.97925 1.02953 1.05365 1.06188 1.10408 Alpha virt. eigenvalues -- 1.12455 1.20017 1.20473 1.24775 1.26864 Alpha virt. eigenvalues -- 1.31903 1.35474 1.38522 1.43885 1.45648 Alpha virt. eigenvalues -- 1.48411 1.50292 1.50546 1.53160 1.59161 Alpha virt. eigenvalues -- 1.59614 1.79503 1.79507 1.84336 1.87670 Alpha virt. eigenvalues -- 1.90010 1.93000 1.95082 1.95633 1.96761 Alpha virt. eigenvalues -- 2.00277 2.04716 2.07132 2.10322 2.14881 Alpha virt. eigenvalues -- 2.15215 2.15470 2.16288 2.20563 2.21049 Alpha virt. eigenvalues -- 2.26289 2.27781 2.30142 2.32209 2.33278 Alpha virt. eigenvalues -- 2.41976 2.49941 2.58063 2.58598 2.60202 Alpha virt. eigenvalues -- 2.61241 2.65723 2.68153 2.75295 2.77148 Alpha virt. eigenvalues -- 2.80881 2.90612 2.93304 3.19100 3.42663 Alpha virt. eigenvalues -- 4.05410 4.10047 4.13083 4.16517 4.26775 Alpha virt. eigenvalues -- 4.32622 4.34565 4.43255 4.72603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494136 0.520817 -0.007528 -0.035740 -0.007530 0.520816 2 C 0.520817 5.032227 0.537127 -0.040772 -0.043682 -0.062607 3 C -0.007528 0.537127 4.844891 0.551528 -0.024036 -0.043682 4 C -0.035740 -0.040772 0.551528 4.869640 0.551526 -0.040772 5 C -0.007530 -0.043682 -0.024036 0.551526 4.844890 0.537132 6 C 0.520816 -0.062607 -0.043682 -0.040772 0.537132 5.032222 7 N 0.318663 -0.072918 0.005115 0.000377 0.005114 -0.072918 8 H -0.042250 0.350214 -0.043672 0.004912 0.000391 0.005769 9 H 0.003657 -0.040883 0.355195 -0.043453 0.004861 0.000891 10 C -0.039796 -0.011370 0.000029 0.000007 -0.000096 0.005978 11 H -0.006894 0.004205 0.000294 -0.000010 0.000003 -0.000229 12 H -0.001689 0.004761 -0.000051 -0.000010 -0.000011 0.000182 13 H 0.003517 0.000479 -0.000006 0.000000 0.000003 -0.000146 14 H -0.042250 0.005770 0.000391 0.004912 -0.043671 0.350214 15 H 0.003657 0.000891 0.004861 -0.043454 0.355195 -0.040883 16 H 0.000744 0.004817 -0.043707 0.358595 -0.043707 0.004817 17 C -0.039796 0.005978 -0.000096 0.000007 0.000029 -0.011371 18 H -0.006893 -0.000229 0.000003 -0.000010 0.000294 0.004203 19 H 0.003517 -0.000146 0.000003 0.000000 -0.000006 0.000479 20 H -0.001690 0.000182 -0.000011 -0.000010 -0.000051 0.004763 7 8 9 10 11 12 1 C 0.318663 -0.042250 0.003657 -0.039796 -0.006894 -0.001689 2 C -0.072918 0.350214 -0.040883 -0.011370 0.004205 0.004761 3 C 0.005115 -0.043672 0.355195 0.000029 0.000294 -0.000051 4 C 0.000377 0.004912 -0.043453 0.000007 -0.000010 -0.000010 5 C 0.005114 0.000391 0.004861 -0.000096 0.000003 -0.000011 6 C -0.072918 0.005769 0.000891 0.005978 -0.000229 0.000182 7 N 6.906540 -0.012276 -0.000110 0.327396 -0.041677 -0.049343 8 H -0.012276 0.615202 -0.006558 0.007783 0.000180 0.000784 9 H -0.000110 -0.006558 0.610846 -0.000003 -0.000001 -0.000001 10 C 0.327396 0.007783 -0.000003 4.966564 0.374015 0.366972 11 H -0.041677 0.000180 -0.000001 0.374015 0.587933 -0.052133 12 H -0.049343 0.000784 -0.000001 0.366972 -0.052133 0.603905 13 H -0.032798 0.000017 0.000000 0.374490 -0.026546 -0.032879 14 H -0.012277 -0.000174 0.000016 -0.000033 -0.000005 0.000004 15 H -0.000110 0.000016 -0.000212 0.000002 0.000000 0.000000 16 H 0.000005 -0.000184 -0.005596 0.000000 0.000000 0.000000 17 C 0.327391 -0.000033 0.000002 -0.061101 0.004567 0.001018 18 H -0.041680 -0.000005 0.000000 0.004567 0.000035 -0.000438 19 H -0.032797 -0.000004 0.000000 -0.007176 0.000381 -0.000243 20 H -0.049341 0.000004 0.000000 0.001019 -0.000438 0.002242 13 14 15 16 17 18 1 C 0.003517 -0.042250 0.003657 0.000744 -0.039796 -0.006893 2 C 0.000479 0.005770 0.000891 0.004817 0.005978 -0.000229 3 C -0.000006 0.000391 0.004861 -0.043707 -0.000096 0.000003 4 C 0.000000 0.004912 -0.043454 0.358595 0.000007 -0.000010 5 C 0.000003 -0.043671 0.355195 -0.043707 0.000029 0.000294 6 C -0.000146 0.350214 -0.040883 0.004817 -0.011371 0.004203 7 N -0.032798 -0.012277 -0.000110 0.000005 0.327391 -0.041680 8 H 0.000017 -0.000174 0.000016 -0.000184 -0.000033 -0.000005 9 H 0.000000 0.000016 -0.000212 -0.005596 0.000002 0.000000 10 C 0.374490 -0.000033 0.000002 0.000000 -0.061101 0.004567 11 H -0.026546 -0.000005 0.000000 0.000000 0.004567 0.000035 12 H -0.032879 0.000004 0.000000 0.000000 0.001018 -0.000438 13 H 0.563057 -0.000004 0.000000 0.000000 -0.007177 0.000381 14 H -0.000004 0.615204 -0.006558 -0.000184 0.007784 0.000181 15 H 0.000000 -0.006558 0.610848 -0.005596 -0.000003 -0.000001 16 H 0.000000 -0.000184 -0.005596 0.612240 0.000000 0.000000 17 C -0.007177 0.007784 -0.000003 0.000000 4.966572 0.374017 18 H 0.000381 0.000181 -0.000001 0.000000 0.374017 0.587943 19 H 0.006911 0.000017 0.000000 0.000000 0.374489 -0.026549 20 H -0.000243 0.000783 -0.000001 0.000000 0.366972 -0.052134 19 20 1 C 0.003517 -0.001690 2 C -0.000146 0.000182 3 C 0.000003 -0.000011 4 C 0.000000 -0.000010 5 C -0.000006 -0.000051 6 C 0.000479 0.004763 7 N -0.032797 -0.049341 8 H -0.000004 0.000004 9 H 0.000000 0.000000 10 C -0.007176 0.001019 11 H 0.000381 -0.000438 12 H -0.000243 0.002242 13 H 0.006911 -0.000243 14 H 0.000017 0.000783 15 H 0.000000 -0.000001 16 H 0.000000 0.000000 17 C 0.374489 0.366972 18 H -0.026549 -0.052134 19 H 0.563053 -0.032873 20 H -0.032873 0.603891 Mulliken atomic charges: 1 1 C 0.362533 2 C -0.194861 3 C -0.136647 4 C -0.137271 5 C -0.136648 6 C -0.194858 7 N -0.472354 8 H 0.119880 9 H 0.121349 10 C -0.309245 11 H 0.156318 12 H 0.156930 13 H 0.150943 14 H 0.119879 15 H 0.121348 16 H 0.117756 17 C -0.309247 18 H 0.156315 19 H 0.150944 20 H 0.156936 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362533 2 C -0.074981 3 C -0.015298 4 C -0.019515 5 C -0.015299 6 C -0.074979 7 N -0.472354 8 H 0.000000 9 H 0.000000 10 C 0.154947 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.154948 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.551035 2 C -0.194327 3 C 0.115853 4 C -0.183945 5 C 0.115856 6 C -0.194329 7 N -0.843225 8 H 0.026550 9 H 0.004969 10 C 0.393423 11 H -0.034383 12 H -0.067821 13 H -0.011916 14 H 0.026551 15 H 0.004968 16 H 0.011438 17 C 0.393414 18 H -0.034395 19 H -0.011910 20 H -0.067806 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.551035 2 C -0.167777 3 C 0.120822 4 C -0.172507 5 C 0.120824 6 C -0.167778 7 N -0.843225 8 H 0.000000 9 H 0.000000 10 C 0.279303 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.279303 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1291.3772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8363 Y= 0.0000 Z= 0.4598 Tot= 1.8930 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1400 YY= -49.7750 ZZ= -58.2424 XY= 0.0000 XZ= 0.3078 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9124 YY= 2.2775 ZZ= -6.1899 XY= 0.0000 XZ= 0.3078 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5729 YYY= 0.0000 ZZZ= 0.8504 XYY= 1.5894 XXY= 0.0000 XXZ= 1.6589 XZZ= 6.0837 YZZ= 0.0000 YYZ= -0.4335 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1119.1974 YYYY= -456.6841 ZZZZ= -74.8693 XXXY= 0.0003 XXXZ= -3.9182 YYYX= 0.0004 YYYZ= -0.0017 ZZZX= 1.3811 ZZZY= 0.0008 XXYY= -264.3219 XXZZ= -228.9691 YYZZ= -95.6324 XXYZ= 0.0000 YYXZ= -1.6171 ZZXY= -0.0001 N-N= 4.284248668144D+02 E-N=-1.704820529895D+03 KE= 3.625971309726D+02 Exact polarizability: 126.251 0.000 96.469 -0.456 -0.001 43.520 Approx polarizability: 186.822 0.000 155.857 -3.100 -0.003 64.252 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032064 0.000000107 0.000299719 2 6 -0.000021659 0.000026056 -0.000365350 3 6 -0.000019821 -0.000008724 -0.000171960 4 6 -0.000030855 0.000000113 -0.000307618 5 6 -0.000020140 0.000008812 -0.000172103 6 6 -0.000023104 -0.000025387 -0.000364988 7 7 -0.000070372 0.000000109 -0.000618884 8 1 -0.000001029 -0.000011194 0.000222013 9 1 0.000011799 0.000000609 0.000200680 10 6 0.000052696 -0.000131617 0.000580960 11 1 -0.000096365 -0.000140012 -0.000106183 12 1 0.000093703 0.000111908 -0.000289303 13 1 0.000039994 0.000023266 0.000126584 14 1 -0.000002713 0.000010609 0.000222538 15 1 0.000011648 -0.000000557 0.000200668 16 1 0.000015626 0.000000024 0.000231902 17 6 0.000053598 0.000131330 0.000580045 18 1 -0.000095299 0.000139230 -0.000105841 19 1 0.000040314 -0.000023148 0.000126059 20 1 0.000094041 -0.000111536 -0.000288939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618884 RMS 0.000190503 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.5748293521D-04 Isotropic polarizability= 88.79 Bohr**3. 1 2 3 1 0.126295D+03 2 -0.726329D-04 0.964914D+02 3 -0.390311D+00 -0.145853D-02 0.435878D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.0187960750D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 20 D= 2.2081744250D-03 Max difference in off-diagonal hyperpolarizabilities= 2.6558631295D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.339193D+03 K= 2 block: 1 2 1 -0.489518D-02 2 0.606542D+02 -0.162803D-02 K= 3 block: 1 2 3 1 0.184304D+02 2 -0.199797D-03 0.113346D+02 3 0.350105D+02 0.453448D-03 0.362384D+02 Full mass-weighted force constant matrix: Low frequencies --- -6.2237 -6.2129 -0.0008 0.0000 0.0005 11.2254 Low frequencies --- 67.4886 102.6315 162.3810 Diagonal vibrational polarizability: 20.4292909 2.6016426 15.8633240 Diagonal vibrational hyperpolarizability: 146.1191140 0.0041579 35.8603835 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 -- 67.4294 102.6248 162.3806 Red. masses -- 2.7094 2.9373 1.3629 Frc consts -- 0.0073 0.0182 0.0212 IR Inten -- 0.0038 8.6083 0.9744 Raman Activ -- 2.3331 1.4945 3.9552 Depolar (P) -- 0.7500 0.5465 0.7283 Depolar (U) -- 0.8571 0.7068 0.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.05 2 6 0.01 0.00 0.12 0.00 0.00 0.10 -0.01 0.00 0.08 3 6 0.01 0.00 0.13 -0.01 0.00 -0.04 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 -0.01 0.00 -0.13 -0.02 0.00 -0.10 5 6 -0.01 0.00 -0.13 -0.01 0.00 -0.04 -0.01 0.00 -0.02 6 6 -0.01 0.00 -0.12 0.00 0.00 0.10 -0.01 0.00 0.08 7 7 0.00 0.02 0.00 -0.02 0.00 0.23 0.00 0.00 -0.06 8 1 0.01 0.00 0.24 0.01 0.00 0.15 -0.01 0.00 0.14 9 1 0.01 0.00 0.23 -0.01 0.00 -0.09 -0.01 0.00 -0.03 10 6 0.01 -0.01 -0.21 0.02 -0.04 -0.15 0.03 0.03 -0.01 11 1 -0.14 0.07 -0.23 0.03 0.16 -0.36 -0.22 -0.11 0.23 12 1 0.17 -0.10 -0.22 0.03 -0.33 -0.28 0.33 0.23 0.14 13 1 -0.01 -0.03 -0.38 0.01 0.02 -0.08 0.00 -0.02 -0.38 14 1 -0.01 0.00 -0.24 0.01 0.00 0.15 -0.01 0.00 0.14 15 1 -0.01 0.00 -0.23 -0.01 0.00 -0.09 -0.01 0.00 -0.03 16 1 0.00 0.00 0.00 -0.01 0.00 -0.25 -0.02 0.00 -0.19 17 6 -0.01 -0.01 0.21 0.02 0.04 -0.15 0.03 -0.03 -0.01 18 1 0.14 0.07 0.23 0.03 -0.16 -0.36 -0.22 0.11 0.23 19 1 0.01 -0.03 0.38 0.01 -0.02 -0.08 0.00 0.02 -0.38 20 1 -0.17 -0.10 0.22 0.03 0.33 -0.28 0.33 -0.23 0.14 4 5 6 A A A Frequencies -- 200.5506 282.6094 288.0696 Red. masses -- 1.3587 2.5770 1.8433 Frc consts -- 0.0322 0.1213 0.0901 IR Inten -- 0.0216 3.7906 0.2337 Raman Activ -- 0.0598 2.3541 0.0733 Depolar (P) -- 0.7500 0.3704 0.7500 Depolar (U) -- 0.8571 0.5406 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.01 0.00 -0.03 0.00 -0.09 0.00 2 6 -0.03 -0.03 -0.02 -0.03 0.00 -0.15 -0.05 -0.06 0.00 3 6 -0.04 0.02 -0.03 -0.03 0.00 -0.03 -0.06 0.03 0.03 4 6 0.00 0.04 0.00 -0.03 0.00 0.14 0.00 0.07 0.00 5 6 0.04 0.02 0.03 -0.03 0.00 -0.03 0.06 0.03 -0.03 6 6 0.03 -0.03 0.02 -0.03 0.00 -0.15 0.05 -0.06 0.00 7 7 0.00 -0.03 0.00 0.00 0.00 0.23 0.00 -0.04 0.00 8 1 -0.06 -0.05 -0.01 -0.04 0.00 -0.19 -0.08 -0.08 -0.02 9 1 -0.07 0.04 -0.05 -0.02 0.00 -0.03 -0.12 0.07 0.06 10 6 0.09 0.03 0.01 0.06 0.00 0.00 0.13 0.04 -0.02 11 1 -0.14 -0.11 0.23 -0.18 0.00 0.10 0.42 0.10 -0.20 12 1 0.42 0.20 0.14 0.41 0.00 0.06 -0.06 -0.13 -0.12 13 1 0.05 0.02 -0.38 0.02 0.00 -0.36 0.13 0.22 0.30 14 1 0.06 -0.05 0.01 -0.04 0.00 -0.19 0.08 -0.08 0.02 15 1 0.07 0.04 0.05 -0.02 0.00 -0.03 0.12 0.07 -0.06 16 1 0.00 0.07 0.00 -0.02 0.00 0.32 0.00 0.13 0.00 17 6 -0.09 0.03 -0.01 0.06 0.00 0.00 -0.13 0.04 0.02 18 1 0.14 -0.11 -0.23 -0.18 0.00 0.10 -0.42 0.10 0.20 19 1 -0.05 0.02 0.38 0.02 0.00 -0.36 -0.13 0.22 -0.29 20 1 -0.42 0.20 -0.14 0.41 0.00 0.06 0.05 -0.13 0.12 7 8 9 A A A Frequencies -- 407.0918 424.8739 472.8321 Red. masses -- 2.9032 3.1254 3.5794 Frc consts -- 0.2835 0.3324 0.4715 IR Inten -- 0.3855 0.1000 4.0990 Raman Activ -- 3.7115 0.1757 3.0466 Depolar (P) -- 0.2808 0.7500 0.7500 Depolar (U) -- 0.4385 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.14 0.00 2 6 0.09 -0.03 -0.02 0.00 -0.01 0.22 0.07 0.17 0.01 3 6 0.11 -0.02 -0.01 -0.02 0.00 -0.21 0.10 0.03 -0.01 4 6 0.16 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 0.00 5 6 0.11 0.02 -0.01 0.02 0.00 0.21 -0.10 0.03 0.01 6 6 0.09 0.03 -0.02 0.00 -0.01 -0.22 -0.07 0.17 -0.01 7 7 -0.06 0.00 0.06 0.00 0.00 0.00 0.00 -0.17 0.00 8 1 0.11 -0.02 0.02 0.00 -0.01 0.43 0.18 0.23 0.00 9 1 0.08 0.00 0.01 -0.04 0.01 -0.45 0.19 -0.03 -0.03 10 6 -0.21 -0.06 0.00 0.00 0.01 0.00 0.16 -0.14 0.01 11 1 -0.47 -0.04 0.07 0.04 0.03 -0.04 0.31 -0.19 0.01 12 1 -0.11 0.00 0.04 -0.04 -0.03 -0.03 0.26 -0.16 0.02 13 1 -0.20 -0.24 -0.21 0.01 0.02 0.07 0.13 0.08 0.01 14 1 0.11 0.02 0.02 0.00 -0.01 -0.43 -0.18 0.23 0.00 15 1 0.08 0.00 0.01 0.04 0.01 0.45 -0.19 -0.03 0.03 16 1 0.16 0.00 0.03 0.00 0.01 0.00 0.00 -0.13 0.00 17 6 -0.21 0.06 0.00 0.00 0.01 0.00 -0.16 -0.14 -0.01 18 1 -0.47 0.04 0.07 -0.04 0.03 0.04 -0.31 -0.19 -0.01 19 1 -0.20 0.24 -0.21 -0.01 0.02 -0.07 -0.13 0.08 -0.01 20 1 -0.11 0.00 0.04 0.04 -0.03 0.03 -0.26 -0.16 -0.02 10 11 12 A A A Frequencies -- 523.6539 558.4317 633.8430 Red. masses -- 2.7767 3.3731 6.3470 Frc consts -- 0.4486 0.6197 1.5024 IR Inten -- 5.9005 0.1608 0.0283 Raman Activ -- 0.7170 1.2872 3.5714 Depolar (P) -- 0.4099 0.5833 0.7500 Depolar (U) -- 0.5814 0.7368 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.27 -0.16 0.00 -0.06 0.00 -0.14 0.00 2 6 0.01 -0.02 0.03 0.01 -0.10 -0.02 0.24 -0.20 -0.01 3 6 0.01 -0.02 -0.13 0.04 -0.08 0.04 0.26 0.24 -0.01 4 6 0.05 0.00 0.18 0.16 0.00 -0.06 0.00 0.13 0.00 5 6 0.01 0.02 -0.13 0.04 0.08 0.04 -0.26 0.24 0.01 6 6 0.01 0.02 0.03 0.01 0.10 -0.02 -0.24 -0.20 0.01 7 7 -0.05 0.00 -0.09 -0.20 0.00 0.05 0.00 0.00 0.00 8 1 0.02 -0.01 -0.37 0.15 -0.02 0.07 0.07 -0.29 0.00 9 1 -0.03 -0.01 -0.49 -0.06 -0.02 0.14 0.12 0.32 0.00 10 6 -0.01 0.04 -0.01 0.01 0.18 0.00 -0.01 -0.02 0.00 11 1 0.07 -0.02 0.02 0.26 0.10 -0.02 -0.03 -0.02 0.01 12 1 -0.03 0.09 0.00 0.15 0.11 -0.01 -0.01 -0.01 0.01 13 1 -0.02 0.09 0.03 -0.04 0.47 0.02 -0.01 -0.04 -0.01 14 1 0.02 0.01 -0.37 0.15 0.02 0.07 -0.07 -0.29 0.00 15 1 -0.03 0.01 -0.49 -0.06 0.02 0.14 -0.12 0.32 0.00 16 1 0.05 0.00 0.15 0.16 0.00 -0.04 0.00 -0.31 0.00 17 6 -0.01 -0.04 -0.01 0.01 -0.18 0.00 0.01 -0.02 0.00 18 1 0.07 0.02 0.02 0.26 -0.10 -0.02 0.03 -0.02 -0.01 19 1 -0.02 -0.08 0.02 -0.04 -0.47 0.02 0.01 -0.04 0.01 20 1 -0.03 -0.09 0.00 0.15 -0.11 -0.01 0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 704.1493 757.5633 765.3080 Red. masses -- 1.9816 4.6430 1.8048 Frc consts -- 0.5789 1.5699 0.6228 IR Inten -- 15.2300 5.4450 48.1598 Raman Activ -- 0.5961 13.4174 0.6839 Depolar (P) -- 0.7344 0.1374 0.5455 Depolar (U) -- 0.8468 0.2417 0.7059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.12 0.00 -0.04 0.02 0.00 0.20 2 6 0.00 0.00 -0.08 0.08 0.18 0.01 0.00 0.02 -0.08 3 6 0.01 0.00 0.16 0.10 0.20 0.00 0.01 0.02 -0.01 4 6 0.00 0.00 -0.12 -0.19 0.00 0.03 -0.02 0.00 -0.12 5 6 0.01 0.00 0.16 0.10 -0.20 0.00 0.01 -0.02 -0.01 6 6 0.00 0.00 -0.08 0.08 -0.18 0.01 0.00 -0.02 -0.08 7 7 0.00 0.00 0.00 -0.08 0.00 0.06 0.00 0.00 -0.04 8 1 -0.02 -0.01 -0.55 -0.05 0.12 -0.04 0.00 0.01 0.09 9 1 0.00 0.00 -0.09 0.34 0.07 -0.12 0.05 0.01 0.47 10 6 0.00 -0.01 0.00 -0.09 0.19 -0.02 -0.01 0.01 -0.01 11 1 -0.01 -0.02 0.02 -0.02 0.17 -0.03 0.00 0.00 0.00 12 1 0.00 0.01 0.01 -0.04 0.16 -0.02 -0.03 0.03 0.00 13 1 0.00 -0.02 -0.03 -0.12 0.29 -0.02 -0.01 0.01 0.02 14 1 -0.02 0.01 -0.55 -0.05 -0.12 -0.04 0.00 -0.01 0.09 15 1 0.00 0.00 -0.09 0.34 -0.07 -0.12 0.05 -0.01 0.47 16 1 -0.02 0.00 -0.53 -0.19 0.00 -0.14 0.01 0.00 0.68 17 6 0.00 0.01 0.00 -0.09 -0.19 -0.02 -0.01 -0.01 -0.01 18 1 -0.01 0.02 0.02 -0.02 -0.17 -0.03 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.12 -0.29 -0.02 -0.01 -0.01 0.02 20 1 0.00 -0.01 0.01 -0.04 -0.16 -0.02 -0.03 -0.03 0.00 16 17 18 A A A Frequencies -- 817.3623 869.5611 947.2293 Red. masses -- 1.2548 1.5321 1.3176 Frc consts -- 0.4939 0.6825 0.6965 IR Inten -- 0.0099 6.8536 0.0032 Raman Activ -- 3.9867 2.4258 1.1052 Depolar (P) -- 0.7500 0.7468 0.7500 Depolar (U) -- 0.8571 0.8551 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.11 0.00 0.00 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.10 4 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.10 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.06 7 7 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 1 0.02 0.01 0.61 0.02 0.01 0.53 -0.01 0.00 -0.34 9 1 0.01 0.00 0.35 0.00 0.00 -0.02 0.02 0.00 0.61 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 12 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 14 1 -0.02 0.01 -0.61 0.02 -0.01 0.53 0.01 0.00 0.34 15 1 -0.01 0.00 -0.35 0.00 0.00 -0.02 -0.02 0.00 -0.61 16 1 0.00 0.00 0.00 -0.02 0.00 -0.62 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 19 1 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 20 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 968.7746 976.4161 1006.0076 Red. masses -- 2.9880 1.2580 5.6333 Frc consts -- 1.6522 0.7066 3.3590 IR Inten -- 15.0382 1.1721 8.4306 Raman Activ -- 9.2272 0.9501 21.8674 Depolar (P) -- 0.2191 0.5357 0.1452 Depolar (U) -- 0.3595 0.6977 0.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.00 2 6 0.01 -0.09 -0.01 0.00 -0.01 0.03 -0.14 0.34 0.00 3 6 -0.07 -0.08 0.03 -0.01 -0.01 -0.08 -0.06 -0.14 0.00 4 6 -0.03 0.00 -0.03 0.00 0.00 0.07 0.30 0.00 -0.01 5 6 -0.07 0.08 0.03 -0.01 0.01 -0.08 -0.06 0.14 0.00 6 6 0.01 0.09 -0.01 0.00 0.01 0.03 -0.14 -0.34 0.00 7 7 0.19 0.00 0.03 0.03 0.00 0.01 0.07 0.00 0.01 8 1 -0.07 -0.15 0.07 -0.02 -0.02 -0.26 0.03 0.44 -0.01 9 1 -0.17 -0.04 -0.18 0.00 0.00 0.54 0.01 -0.17 0.00 10 6 -0.04 0.18 -0.02 -0.01 0.03 0.00 -0.02 0.05 0.00 11 1 -0.30 0.31 -0.05 -0.04 0.04 0.00 -0.07 0.10 -0.03 12 1 -0.24 0.16 -0.06 -0.04 0.03 -0.01 -0.03 0.00 -0.02 13 1 0.02 -0.16 0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 14 1 -0.07 0.15 0.07 -0.02 0.02 -0.26 0.03 -0.44 -0.01 15 1 -0.17 0.04 -0.18 0.00 0.00 0.54 0.01 0.17 0.00 16 1 -0.03 0.00 0.18 -0.02 0.00 -0.49 0.31 0.00 0.00 17 6 -0.04 -0.18 -0.02 -0.01 -0.03 0.00 -0.02 -0.05 0.00 18 1 -0.30 -0.31 -0.05 -0.04 -0.04 0.00 -0.07 -0.10 -0.03 19 1 0.02 0.16 0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 20 1 -0.24 -0.16 -0.06 -0.04 -0.03 -0.01 -0.03 0.00 -0.02 22 23 24 A A A Frequencies -- 1066.0401 1091.4339 1123.8505 Red. masses -- 2.2352 1.5135 1.6724 Frc consts -- 1.4967 1.0623 1.2445 IR Inten -- 6.6817 25.8748 0.0331 Raman Activ -- 18.2048 0.0226 2.2065 Depolar (P) -- 0.1032 0.7500 0.7500 Depolar (U) -- 0.1871 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 2 6 -0.08 -0.02 0.00 0.01 -0.01 0.00 0.11 -0.05 0.00 3 6 0.01 0.17 0.00 0.00 -0.01 0.00 -0.04 -0.07 0.00 4 6 0.19 0.00 -0.01 0.00 0.02 0.00 0.00 0.10 0.00 5 6 0.01 -0.17 0.00 0.00 -0.01 0.00 0.04 -0.07 0.00 6 6 -0.08 0.02 0.00 -0.01 -0.01 0.00 -0.11 -0.05 0.00 7 7 0.02 0.00 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 8 1 -0.35 -0.17 0.01 0.06 0.02 0.01 0.40 0.11 -0.02 9 1 -0.33 0.38 0.01 -0.03 0.01 0.00 -0.21 0.02 0.01 10 6 0.01 0.02 0.00 -0.13 0.03 -0.02 0.01 -0.03 0.01 11 1 -0.06 0.05 -0.01 0.29 -0.17 0.01 0.00 0.00 -0.01 12 1 -0.04 0.01 -0.02 0.21 0.03 0.05 0.02 -0.04 0.00 13 1 0.03 -0.05 0.02 -0.21 0.51 -0.05 0.01 -0.05 -0.02 14 1 -0.35 0.17 0.01 -0.06 0.02 -0.01 -0.40 0.11 0.02 15 1 -0.33 -0.38 0.01 0.03 0.01 0.00 0.21 0.02 -0.01 16 1 0.21 0.00 -0.01 0.00 0.05 0.00 0.00 0.71 0.00 17 6 0.01 -0.02 0.00 0.13 0.03 0.02 -0.01 -0.03 -0.01 18 1 -0.06 -0.05 -0.01 -0.29 -0.17 -0.01 0.00 0.00 0.01 19 1 0.03 0.05 0.02 0.21 0.51 0.05 -0.01 -0.05 0.02 20 1 -0.04 -0.01 -0.02 -0.21 0.03 -0.05 -0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1151.8491 1156.2071 1194.8755 Red. masses -- 1.2321 1.3505 1.0835 Frc consts -- 0.9631 1.0637 0.9114 IR Inten -- 0.6817 29.1723 0.8688 Raman Activ -- 6.5723 2.5245 5.9262 Depolar (P) -- 0.7500 0.7192 0.7500 Depolar (U) -- 0.8571 0.8367 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 0.01 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 7 7 0.00 -0.01 0.00 -0.01 0.00 0.09 0.00 0.01 0.00 8 1 -0.02 -0.01 -0.01 -0.05 -0.02 0.02 0.20 0.10 -0.01 9 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.46 0.25 0.02 10 6 -0.02 0.01 0.10 0.00 -0.02 -0.09 0.00 -0.01 0.00 11 1 -0.11 0.34 -0.20 0.12 -0.37 0.21 0.00 0.00 0.00 12 1 0.23 -0.46 -0.06 -0.20 0.45 0.07 0.01 -0.01 0.00 13 1 -0.06 0.07 -0.20 0.03 -0.02 0.20 0.00 -0.01 -0.01 14 1 0.02 -0.01 0.01 -0.05 0.02 0.02 -0.20 0.10 0.01 15 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.46 0.25 -0.02 16 1 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.59 0.00 17 6 0.02 0.01 -0.10 0.00 0.02 -0.09 0.00 -0.01 0.00 18 1 0.11 0.34 0.20 0.12 0.37 0.21 0.00 0.00 0.00 19 1 0.06 0.07 0.20 0.03 0.02 0.20 0.00 -0.01 0.01 20 1 -0.23 -0.46 0.06 -0.20 -0.45 0.07 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1206.0736 1231.3595 1283.0357 Red. masses -- 1.6905 1.1459 3.0642 Frc consts -- 1.4488 1.0237 2.9720 IR Inten -- 10.5369 13.0185 40.7291 Raman Activ -- 5.9739 6.5635 1.2069 Depolar (P) -- 0.4574 0.4633 0.7500 Depolar (U) -- 0.6277 0.6333 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 2 6 0.03 0.00 0.00 0.05 0.02 0.00 -0.05 -0.07 0.00 3 6 -0.05 -0.03 0.00 -0.03 0.03 0.00 0.04 -0.03 0.00 4 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 5 6 -0.05 0.03 0.00 -0.03 -0.03 0.00 -0.04 -0.03 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 -0.07 0.00 7 7 0.03 0.00 -0.01 0.01 0.00 0.01 0.00 0.27 0.00 8 1 -0.06 -0.06 0.01 0.46 0.24 -0.02 -0.39 -0.26 0.02 9 1 -0.27 0.09 0.01 -0.40 0.23 0.01 -0.09 0.04 0.00 10 6 -0.09 -0.04 0.01 0.00 0.01 -0.01 0.01 -0.15 0.01 11 1 0.24 -0.11 -0.05 -0.02 -0.01 0.02 0.20 -0.17 -0.02 12 1 0.25 -0.06 0.06 -0.04 0.03 0.00 0.22 -0.04 0.08 13 1 -0.18 0.44 -0.07 0.02 -0.09 0.00 -0.05 0.21 0.03 14 1 -0.06 0.06 0.01 0.46 -0.24 -0.02 0.39 -0.26 -0.02 15 1 -0.27 -0.09 0.01 -0.40 -0.23 0.01 0.09 0.04 0.00 16 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.14 0.00 17 6 -0.09 0.04 0.01 0.00 -0.01 -0.01 -0.01 -0.15 -0.01 18 1 0.24 0.11 -0.05 -0.02 0.01 0.02 -0.20 -0.17 0.02 19 1 -0.18 -0.44 -0.07 0.02 0.09 0.00 0.05 0.21 -0.03 20 1 0.25 0.06 0.06 -0.04 -0.03 0.00 -0.22 -0.04 -0.08 31 32 33 A A A Frequencies -- 1367.4238 1383.2443 1384.2888 Red. masses -- 6.7004 1.4003 3.4380 Frc consts -- 7.3817 1.5786 3.8816 IR Inten -- 0.2160 5.0276 145.9727 Raman Activ -- 2.7718 1.0956 12.4775 Depolar (P) -- 0.7500 0.7500 0.4219 Depolar (U) -- 0.8571 0.8571 0.5935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.32 0.00 0.00 -0.06 0.00 -0.22 0.00 0.01 2 6 -0.21 -0.13 0.01 -0.07 -0.03 0.00 -0.07 -0.05 0.00 3 6 0.22 -0.13 -0.01 -0.02 0.02 0.00 0.03 0.06 0.00 4 6 0.00 0.26 0.00 0.00 0.09 0.00 0.01 0.00 0.00 5 6 -0.22 -0.13 0.01 0.02 0.02 0.00 0.03 -0.06 0.00 6 6 0.21 -0.13 -0.01 0.07 -0.03 0.00 -0.07 0.05 0.00 7 7 0.00 -0.24 0.00 0.00 0.08 0.00 0.31 0.00 0.02 8 1 0.11 0.04 0.00 0.45 0.25 -0.02 0.22 0.12 -0.01 9 1 -0.20 0.10 0.00 0.32 -0.17 -0.01 0.28 -0.07 -0.01 10 6 0.01 0.12 -0.02 -0.01 -0.03 0.00 -0.12 0.03 -0.03 11 1 -0.14 0.09 0.06 0.10 -0.04 -0.02 0.31 -0.15 -0.03 12 1 -0.17 0.02 -0.08 0.08 -0.01 0.03 0.32 0.06 0.08 13 1 0.09 -0.27 0.02 -0.01 -0.04 -0.01 -0.10 0.08 0.08 14 1 -0.11 0.04 0.00 -0.45 0.25 0.02 0.22 -0.12 -0.01 15 1 0.20 0.10 0.00 -0.32 -0.17 0.01 0.28 0.07 -0.01 16 1 0.00 -0.26 0.00 0.00 -0.36 0.00 0.02 0.00 0.00 17 6 -0.01 0.12 0.02 0.01 -0.03 -0.01 -0.12 -0.03 -0.03 18 1 0.14 0.09 -0.06 -0.10 -0.04 0.02 0.31 0.15 -0.03 19 1 -0.09 -0.27 -0.02 0.01 -0.04 0.01 -0.10 -0.08 0.08 20 1 0.17 0.02 0.08 -0.08 -0.01 -0.03 0.32 -0.06 0.08 34 35 36 A A A Frequencies -- 1471.3076 1506.6743 1511.3111 Red. masses -- 1.1654 2.0629 1.2221 Frc consts -- 1.4863 2.7591 1.6446 IR Inten -- 1.4439 0.3226 22.0424 Raman Activ -- 22.9663 0.0880 10.6465 Depolar (P) -- 0.7500 0.7500 0.5599 Depolar (U) -- 0.8571 0.8571 0.7179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.14 0.00 0.01 0.00 0.00 2 6 0.00 0.01 0.00 0.10 -0.04 0.00 -0.04 -0.03 0.00 3 6 0.02 0.00 0.00 -0.14 0.00 0.00 -0.01 0.03 0.00 4 6 0.00 -0.03 0.00 0.00 0.09 0.00 0.02 0.00 0.00 5 6 -0.02 0.00 0.00 0.14 0.00 0.00 -0.01 -0.03 0.00 6 6 0.00 0.01 0.00 -0.10 -0.04 0.00 -0.04 0.03 0.00 7 7 0.00 0.03 0.00 0.00 -0.05 0.00 0.02 0.00 0.01 8 1 -0.04 0.00 0.00 -0.15 -0.20 0.01 0.18 0.09 -0.01 9 1 -0.06 0.05 0.00 0.25 -0.23 -0.01 0.12 -0.04 0.00 10 6 -0.05 0.06 -0.01 0.01 0.05 0.00 0.03 -0.07 0.02 11 1 0.28 -0.21 0.11 0.08 -0.15 0.15 -0.16 0.22 -0.19 12 1 0.30 -0.23 -0.06 -0.14 -0.18 -0.11 -0.26 0.30 0.11 13 1 0.07 -0.42 0.11 0.01 -0.08 -0.14 -0.06 0.36 -0.15 14 1 0.04 0.00 0.00 0.15 -0.20 -0.01 0.18 -0.09 -0.01 15 1 0.06 0.05 0.00 -0.25 -0.23 0.01 0.12 0.04 0.00 16 1 0.00 0.11 0.00 0.00 -0.51 0.00 0.03 0.00 0.00 17 6 0.05 0.06 0.01 -0.01 0.05 0.00 0.03 0.07 0.02 18 1 -0.28 -0.21 -0.11 -0.08 -0.15 -0.15 -0.16 -0.22 -0.19 19 1 -0.07 -0.42 -0.11 -0.01 -0.08 0.14 -0.06 -0.36 -0.15 20 1 -0.30 -0.23 0.06 0.14 -0.18 0.11 -0.26 -0.30 0.11 37 38 39 A A A Frequencies -- 1512.7065 1519.2749 1546.1408 Red. masses -- 1.0834 1.0644 1.0911 Frc consts -- 1.4606 1.4476 1.5368 IR Inten -- 3.7236 10.0352 3.7226 Raman Activ -- 9.5450 35.2246 4.0695 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 0.00 0.00 0.00 0.03 0.00 2 6 0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 3 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 4 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.02 0.00 5 6 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 6 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 7 7 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 8 1 -0.01 -0.02 -0.02 0.03 0.01 0.02 -0.06 -0.05 0.00 9 1 0.04 -0.04 0.00 0.05 -0.02 0.00 0.03 -0.04 0.00 10 6 0.00 0.00 -0.04 0.00 0.02 0.04 -0.03 -0.02 0.01 11 1 -0.34 0.07 0.04 0.37 -0.12 0.01 0.21 0.26 -0.35 12 1 0.34 -0.02 0.03 -0.30 -0.05 -0.06 0.17 0.36 0.19 13 1 0.04 0.07 0.49 -0.03 -0.15 -0.47 0.02 -0.24 -0.01 14 1 0.01 -0.02 0.02 0.03 -0.01 0.02 0.06 -0.05 0.00 15 1 -0.04 -0.05 0.00 0.05 0.02 0.00 -0.03 -0.04 0.00 16 1 0.00 -0.11 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 17 6 0.00 0.00 0.04 0.00 -0.02 0.04 0.03 -0.02 -0.01 18 1 0.34 0.07 -0.04 0.37 0.12 0.01 -0.21 0.26 0.35 19 1 -0.04 0.08 -0.49 -0.03 0.15 -0.47 -0.02 -0.24 0.01 20 1 -0.34 -0.02 -0.03 -0.30 0.05 -0.06 -0.17 0.36 -0.19 40 41 42 A A A Frequencies -- 1559.2639 1563.9790 1631.1681 Red. masses -- 1.3068 1.5489 5.4056 Frc consts -- 1.8720 2.2322 8.4740 IR Inten -- 0.5070 155.9159 9.2723 Raman Activ -- 12.2103 5.4892 3.8217 Depolar (P) -- 0.7411 0.6705 0.7500 Depolar (U) -- 0.8513 0.8027 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.12 0.00 0.00 0.00 -0.29 0.00 2 6 -0.03 -0.04 0.00 -0.03 -0.04 0.00 0.09 0.18 0.00 3 6 -0.06 0.05 0.00 -0.07 0.05 0.00 0.08 -0.21 0.00 4 6 0.05 0.00 0.00 0.06 0.00 0.00 0.00 0.37 0.00 5 6 -0.06 -0.05 0.00 -0.07 -0.05 0.00 -0.08 -0.21 0.00 6 6 -0.03 0.04 0.00 -0.03 0.04 0.00 -0.09 0.18 0.00 7 7 -0.01 0.00 -0.01 -0.09 0.00 -0.01 0.00 0.06 0.00 8 1 0.23 0.09 -0.01 0.21 0.08 -0.01 -0.32 -0.04 0.01 9 1 0.20 -0.09 -0.01 0.22 -0.10 -0.01 -0.26 -0.04 0.01 10 6 0.02 0.03 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.00 11 1 -0.20 -0.23 0.32 0.17 0.15 -0.21 0.03 -0.04 0.01 12 1 -0.08 -0.34 -0.17 0.28 0.16 0.11 -0.01 -0.03 -0.01 13 1 -0.01 0.18 0.07 0.06 -0.36 0.11 -0.02 0.05 -0.03 14 1 0.23 -0.09 -0.01 0.21 -0.08 -0.01 0.32 -0.04 -0.01 15 1 0.20 0.09 -0.01 0.22 0.10 -0.01 0.26 -0.04 -0.01 16 1 0.06 0.00 0.00 0.07 0.00 0.00 0.00 -0.49 0.00 17 6 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 18 1 -0.20 0.23 0.32 0.17 -0.15 -0.21 -0.03 -0.04 -0.01 19 1 -0.01 -0.18 0.07 0.06 0.36 0.11 0.02 0.05 0.03 20 1 -0.08 0.34 -0.17 0.28 -0.16 0.11 0.01 -0.03 0.01 43 44 45 A A A Frequencies -- 1669.5821 2987.8236 2996.3624 Red. masses -- 5.3133 1.0527 1.0573 Frc consts -- 8.7264 5.5367 5.5927 IR Inten -- 120.2451 76.7318 87.5679 Raman Activ -- 58.3577 54.8477 201.9208 Depolar (P) -- 0.5461 0.7500 0.0644 Depolar (U) -- 0.7064 0.8571 0.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.28 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.28 0.25 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 9 1 -0.27 0.23 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 0.00 -0.03 0.04 0.00 0.03 -0.04 11 1 0.03 -0.03 0.04 0.05 0.12 0.14 -0.04 -0.11 -0.13 12 1 0.08 -0.08 -0.03 0.11 0.24 -0.61 -0.11 -0.25 0.61 13 1 0.01 -0.09 0.04 -0.15 -0.03 0.03 0.13 0.02 -0.02 14 1 0.28 -0.25 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 -0.27 -0.23 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.02 0.00 0.00 -0.03 -0.04 0.00 -0.03 -0.04 18 1 0.03 0.03 0.04 -0.05 0.12 -0.14 -0.04 0.11 -0.13 19 1 0.01 0.09 0.04 0.15 -0.03 -0.03 0.13 -0.02 -0.02 20 1 0.08 0.08 -0.03 -0.11 0.24 0.60 -0.11 0.25 0.61 46 47 48 A A A Frequencies -- 3072.6249 3074.1570 3135.5962 Red. masses -- 1.0847 1.0863 1.0988 Frc consts -- 6.0336 6.0488 6.3650 IR Inten -- 19.5250 56.5690 3.1729 Raman Activ -- 87.9661 62.0000 2.1625 Depolar (P) -- 0.7500 0.0701 0.7500 Depolar (U) -- 0.8571 0.1310 0.8571 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.03 0.05 0.00 -0.03 -0.05 -0.06 -0.02 0.00 11 1 -0.18 -0.43 -0.43 0.19 0.45 0.45 0.05 0.14 0.15 12 1 0.04 0.09 -0.18 -0.04 -0.08 0.16 0.00 0.02 -0.08 13 1 0.18 0.04 -0.01 -0.17 -0.04 0.01 0.65 0.12 -0.07 14 1 0.01 0.02 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.03 -0.05 0.00 0.03 -0.05 0.06 -0.02 0.00 18 1 0.19 -0.44 0.44 0.19 -0.44 0.44 -0.05 0.14 -0.15 19 1 -0.19 0.04 0.01 -0.17 0.04 0.01 -0.65 0.12 0.07 20 1 -0.04 0.09 0.18 -0.04 0.07 0.16 0.00 0.02 0.08 49 50 51 A A A Frequencies -- 3147.5119 3177.7230 3184.1423 Red. masses -- 1.0958 1.0852 1.0897 Frc consts -- 6.3961 6.4563 6.5097 IR Inten -- 46.6055 4.7515 22.1945 Raman Activ -- 155.2996 60.6205 111.9747 Depolar (P) -- 0.5306 0.4052 0.7500 Depolar (U) -- 0.6934 0.5767 0.8571 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 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 0.06 -0.10 0.00 0.06 -0.12 0.00 9 1 0.00 0.01 0.00 0.30 0.54 -0.01 0.34 0.60 -0.02 10 6 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.12 0.13 0.00 0.00 0.00 0.00 -0.01 -0.01 12 1 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.66 0.12 -0.07 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.02 0.00 0.06 0.10 0.00 -0.06 -0.12 0.00 15 1 0.00 -0.01 0.00 0.30 -0.54 -0.01 -0.34 0.60 0.02 16 1 0.00 0.00 0.00 -0.46 0.00 0.02 0.00 0.00 0.00 17 6 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.13 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.66 -0.12 -0.07 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3207.2792 3227.2403 3228.5518 Red. masses -- 1.0947 1.0904 1.0915 Frc consts -- 6.6347 6.6913 6.7032 IR Inten -- 35.5506 25.9706 2.3714 Raman Activ -- 154.3398 11.7114 182.2480 Depolar (P) -- 0.2174 0.7499 0.1380 Depolar (U) -- 0.3571 0.8571 0.2425 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 0.01 0.00 0.03 -0.05 0.00 0.03 -0.05 0.00 3 6 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.03 0.05 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 -0.15 0.00 -0.33 0.60 0.01 -0.33 0.59 0.00 9 1 0.14 0.26 -0.01 0.06 0.11 0.00 0.09 0.15 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.01 0.01 0.02 0.02 0.01 0.02 0.02 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.08 0.15 0.00 0.34 0.61 -0.01 -0.32 -0.59 0.01 15 1 0.14 -0.26 -0.01 -0.07 0.11 0.00 0.09 -0.15 0.00 16 1 0.88 0.00 -0.03 0.00 0.00 0.00 0.13 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.02 0.02 19 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 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 Molecular mass: 121.08915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 517.694931478.181901969.17286 X 1.00000 0.00000 0.00223 Y 0.00000 1.00000 0.00000 Z -0.00223 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16731 0.05859 0.04398 Rotational constants (GHZ): 3.48611 1.22092 0.91650 Zero-point vibrational energy 457612.7 (Joules/Mol) 109.37205 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.02 147.65 233.63 288.55 406.61 (Kelvin) 414.47 585.71 611.30 680.30 753.42 803.46 911.96 1013.11 1089.96 1101.11 1176.00 1251.10 1362.85 1393.85 1404.84 1447.42 1533.79 1570.33 1616.97 1657.25 1663.52 1719.16 1735.27 1771.65 1846.00 1967.42 1990.18 1991.68 2116.88 2167.77 2174.44 2176.44 2185.90 2224.55 2243.43 2250.21 2346.88 2402.15 4298.81 4311.09 4420.82 4423.02 4511.42 4528.56 4572.03 4581.27 4614.55 4643.27 4645.16 Zero-point correction= 0.174295 (Hartree/Particle) Thermal correction to Energy= 0.182915 Thermal correction to Enthalpy= 0.183859 Thermal correction to Gibbs Free Energy= 0.140818 Sum of electronic and zero-point Energies= -366.040897 Sum of electronic and thermal Energies= -366.032278 Sum of electronic and thermal Enthalpies= -366.031334 Sum of electronic and thermal Free Energies= -366.074375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.781 32.582 90.588 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.288 Rotational 0.889 2.981 28.801 Vibrational 113.003 26.621 21.498 Vibration 1 0.598 1.970 4.227 Vibration 2 0.605 1.947 3.404 Vibration 3 0.622 1.889 2.522 Vibration 4 0.638 1.839 2.128 Vibration 5 0.682 1.706 1.518 Vibration 6 0.685 1.696 1.485 Vibration 7 0.772 1.455 0.937 Vibration 8 0.787 1.416 0.876 Vibration 9 0.830 1.310 0.730 Vibration 10 0.879 1.198 0.602 Vibration 11 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.169169D-64 -64.771678 -149.142301 Total V=0 0.250324D+16 15.398502 35.456361 Vib (Bot) 0.735054D-78 -78.133680 -179.909448 Vib (Bot) 1 0.305969D+01 0.485678 1.118315 Vib (Bot) 2 0.199876D+01 0.300760 0.692526 Vib (Bot) 3 0.124409D+01 0.094853 0.218407 Vib (Bot) 4 0.994030D+00 -0.002600 -0.005988 Vib (Bot) 5 0.679369D+00 -0.167894 -0.386590 Vib (Bot) 6 0.664541D+00 -0.177478 -0.408658 Vib (Bot) 7 0.435544D+00 -0.360968 -0.831160 Vib (Bot) 8 0.411730D+00 -0.385388 -0.887388 Vib (Bot) 9 0.355880D+00 -0.448697 -1.033163 Vib (Bot) 10 0.307211D+00 -0.512563 -1.180219 Vib (Bot) 11 0.278744D+00 -0.554794 -1.277460 Vib (V=0) 0.108768D+03 2.036500 4.689214 Vib (V=0) 1 0.360028D+01 0.556336 1.281011 Vib (V=0) 2 0.256035D+01 0.408299 0.940143 Vib (V=0) 3 0.184081D+01 0.265009 0.610205 Vib (V=0) 4 0.161270D+01 0.207553 0.477908 Vib (V=0) 5 0.134353D+01 0.128247 0.295300 Vib (V=0) 6 0.133163D+01 0.124385 0.286407 Vib (V=0) 7 0.116310D+01 0.065616 0.151087 Vib (V=0) 8 0.114770D+01 0.059830 0.137764 Vib (V=0) 9 0.111372D+01 0.046775 0.107704 Vib (V=0) 10 0.108684D+01 0.036165 0.083273 Vib (V=0) 11 0.107245D+01 0.030377 0.069945 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.523737D+08 7.719113 17.773915 Rotational 0.439429D+06 5.642889 12.993233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005908 -0.000009399 0.000033097 2 6 -0.000014079 0.000020370 -0.000007274 3 6 0.000006693 0.000001268 -0.000006527 4 6 0.000003139 0.000005490 -0.000001283 5 6 -0.000002013 0.000006784 -0.000006412 6 6 0.000024826 -0.000000991 -0.000007366 7 7 -0.000007766 -0.000013146 -0.000025717 8 1 0.000010297 0.000000469 0.000000080 9 1 -0.000000466 -0.000009436 -0.000002941 10 6 -0.000017271 0.000007132 0.000024626 11 1 -0.000002590 0.000001148 -0.000005486 12 1 0.000005210 -0.000001131 -0.000005430 13 1 0.000006352 -0.000004583 0.000002289 14 1 -0.000003120 0.000010427 -0.000000436 15 1 -0.000007980 -0.000004821 -0.000002960 16 1 -0.000000628 -0.000001065 -0.000004961 17 6 0.000014117 -0.000012547 0.000025666 18 1 0.000002451 -0.000003010 -0.000005874 19 1 -0.000007370 0.000003075 0.000002744 20 1 -0.000003891 0.000003963 -0.000005832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033097 RMS 0.000010357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000009( 21) 0.000033( 41) 2 C -0.000014( 2) 0.000020( 22) -0.000007( 42) 3 C 0.000007( 3) 0.000001( 23) -0.000007( 43) 4 C 0.000003( 4) 0.000005( 24) -0.000001( 44) 5 C -0.000002( 5) 0.000007( 25) -0.000006( 45) 6 C 0.000025( 6) -0.000001( 26) -0.000007( 46) 7 N -0.000008( 7) -0.000013( 27) -0.000026( 47) 8 H 0.000010( 8) 0.000000( 28) 0.000000( 48) 9 H 0.000000( 9) -0.000009( 29) -0.000003( 49) 10 C -0.000017( 10) 0.000007( 30) 0.000025( 50) 11 H -0.000003( 11) 0.000001( 31) -0.000005( 51) 12 H 0.000005( 12) -0.000001( 32) -0.000005( 52) 13 H 0.000006( 13) -0.000005( 33) 0.000002( 53) 14 H -0.000003( 14) 0.000010( 34) 0.000000( 54) 15 H -0.000008( 15) -0.000005( 35) -0.000003( 55) 16 H -0.000001( 16) -0.000001( 36) -0.000005( 56) 17 C 0.000014( 17) -0.000013( 37) 0.000026( 57) 18 H 0.000002( 18) -0.000003( 38) -0.000006( 58) 19 H -0.000007( 19) 0.000003( 39) 0.000003( 59) 20 H -0.000004( 20) 0.000004( 40) -0.000006( 60) ------------------------------------------------------------------------ Internal Forces: Max 0.000033097 RMS 0.000010357 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 --- 0.00046 0.00101 0.00178 0.00200 0.00806 Eigenvalues --- 0.01092 0.01574 0.01676 0.02688 0.02834 Eigenvalues --- 0.02919 0.04196 0.05294 0.05507 0.06197 Eigenvalues --- 0.06819 0.07155 0.07358 0.07708 0.07809 Eigenvalues --- 0.08039 0.10424 0.10688 0.11610 0.11850 Eigenvalues --- 0.12137 0.13945 0.14984 0.17032 0.17537 Eigenvalues --- 0.18537 0.20832 0.21174 0.23940 0.27743 Eigenvalues --- 0.29018 0.38494 0.47093 0.48966 0.62964 Eigenvalues --- 0.67846 0.74227 0.75725 0.76732 0.81166 Eigenvalues --- 0.82730 0.88382 0.88656 0.97563 1.02721 Eigenvalues --- 1.09519 1.13016 1.27419 1.28505 Angle between quadratic step and forces= 75.22 degrees. Linear search not attempted -- first point. TrRot= 0.000003 0.000006 -0.000039 0.000000 -0.000010 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17932 -0.00001 0.00000 -0.00005 -0.00004 -0.17936 Y1 -0.30156 -0.00001 0.00000 -0.00004 -0.00003 -0.30160 Z1 0.11266 0.00003 0.00000 -0.00006 -0.00010 0.11255 X2 2.49162 -0.00001 0.00000 -0.00004 -0.00004 2.49158 Y2 -0.27132 0.00002 0.00000 0.00008 0.00009 -0.27123 Z2 0.12222 -0.00001 0.00000 0.00002 0.00001 0.12223 X3 3.81817 0.00001 0.00000 0.00000 0.00001 3.81818 Y3 2.00151 0.00000 0.00000 0.00005 0.00005 2.00156 Z3 0.16587 -0.00001 0.00000 0.00016 0.00015 0.16603 X4 2.55837 0.00000 0.00000 0.00007 0.00008 2.55844 Y4 4.31737 0.00001 0.00000 0.00010 0.00010 4.31747 Z4 0.18281 0.00000 0.00000 0.00017 0.00016 0.18297 X5 -0.07777 0.00000 0.00000 0.00007 0.00007 -0.07770 Y5 4.31097 0.00001 0.00000 0.00005 0.00005 4.31102 Z5 0.14619 -0.00001 0.00000 -0.00004 -0.00008 0.14612 X6 -1.43470 0.00002 0.00000 0.00009 0.00009 -1.43461 Y6 2.05616 0.00000 0.00000 0.00004 0.00004 2.05620 Z6 0.10239 -0.00001 0.00000 -0.00018 -0.00023 0.10216 X7 -1.52269 -0.00001 0.00000 -0.00001 -0.00001 -1.52270 Y7 -2.56748 -0.00001 0.00000 -0.00003 -0.00003 -2.56751 Z7 0.13610 -0.00003 0.00000 -0.00072 -0.00077 0.13533 X8 3.54637 0.00001 0.00000 0.00013 0.00013 3.54650 Y8 -2.02604 0.00000 0.00000 0.00016 0.00016 -2.02588 Z8 0.09515 0.00000 0.00000 -0.00004 -0.00004 0.09511 X9 5.87248 0.00000 0.00000 0.00000 0.00000 5.87248 Y9 1.94808 -0.00001 0.00000 -0.00019 -0.00018 1.94789 Z9 0.17689 0.00000 0.00000 0.00021 0.00023 0.17711 X10 -0.18251 -0.00002 0.00000 0.00002 0.00002 -0.18248 Y10 -4.91843 0.00001 0.00000 -0.00007 -0.00006 -4.91849 Z10 -0.32244 0.00002 0.00000 -0.00006 -0.00010 -0.32254 X11 1.27142 0.00000 0.00000 -0.00021 -0.00022 1.27120 Y11 -5.23547 0.00000 0.00000 0.00013 0.00014 -5.23533 Z11 1.11915 -0.00001 0.00000 0.00020 0.00017 1.11932 X12 0.74116 0.00001 0.00000 0.00043 0.00046 0.74162 Y12 -4.98198 0.00000 0.00000 -0.00031 -0.00030 -4.98228 Z12 -2.18931 -0.00001 0.00000 0.00012 0.00008 -2.18923 X13 -1.51729 0.00001 0.00000 0.00010 0.00010 -1.51718 Y13 -6.48835 0.00000 0.00000 -0.00014 -0.00013 -6.48848 Z13 -0.20812 0.00000 0.00000 -0.00016 -0.00021 -0.20833 X14 -3.48008 0.00000 0.00000 0.00009 0.00009 -3.47999 Y14 2.13913 0.00001 0.00000 0.00026 0.00027 2.13940 Z14 0.05972 0.00000 0.00000 -0.00044 -0.00051 0.05921 X15 -1.11064 -0.00001 0.00000 -0.00011 -0.00011 -1.11075 Y15 6.08758 0.00000 0.00000 -0.00006 -0.00005 6.08752 Z15 0.14162 0.00000 0.00000 -0.00015 -0.00020 0.14143 X16 3.60463 0.00000 0.00000 0.00008 0.00009 3.60472 Y16 6.08261 0.00000 0.00000 0.00009 0.00009 6.08270 Z16 0.21209 0.00000 0.00000 0.00019 0.00019 0.21228 X17 -4.22479 0.00001 0.00000 -0.00011 -0.00011 -4.22490 Y17 -2.52207 -0.00001 0.00000 -0.00009 -0.00008 -2.52216 Z17 -0.34337 0.00003 0.00000 0.00024 0.00016 -0.34321 X18 -5.21175 0.00000 0.00000 0.00035 0.00034 -5.21141 Y18 -1.39244 0.00000 0.00000 -0.00003 -0.00002 -1.39246 Z18 1.08579 -0.00001 0.00000 0.00049 0.00040 1.08619 X19 -4.96238 -0.00001 0.00000 -0.00019 -0.00019 -4.96256 Y19 -4.44604 0.00000 0.00000 -0.00005 -0.00004 -4.44608 Z19 -0.22634 0.00000 0.00000 0.00049 0.00040 -0.22594 X20 -4.70947 0.00000 0.00000 -0.00078 -0.00076 -4.71023 Y20 -1.75036 0.00000 0.00000 -0.00008 -0.00007 -1.75044 Z20 -2.21738 -0.00001 0.00000 0.00038 0.00029 -2.21709 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.684923D-08 Optimization completed. -- Stationary point found. 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 3 hours 6 minutes 26.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 19:36:51 2010.