Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------- Piperidine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.04611 0.6206 -0.726 C -1.09069 0.59355 0.73803 C 0.33675 0.60813 1.29643 C 1.15169 -0.56673 0.73262 C 1.08152 -0.59172 -0.80255 C -0.37535 -0.55902 -1.27795 H -1.99216 0.6812 -1.09633 H -1.64523 1.47366 1.0846 H -1.61808 -0.30107 1.12936 H 0.30822 0.56811 2.39275 H 0.81247 1.55604 1.01341 H 2.19426 -0.50949 1.06982 H 0.74499 -1.50983 1.12742 H 1.58237 -1.48449 -1.19808 H 1.60113 0.28537 -1.20956 H -0.41873 -0.50265 -2.3721 H -0.86991 -1.50639 -0.97876 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 7 0 -1.046109 0.620603 -0.726000 2 6 0 -1.090693 0.593555 0.738025 3 6 0 0.336747 0.608128 1.296433 4 6 0 1.151687 -0.566732 0.732620 5 6 0 1.081516 -0.591717 -0.802551 6 6 0 -0.375347 -0.559015 -1.277951 7 1 0 -1.992162 0.681197 -1.096329 8 1 0 -1.645234 1.473662 1.084597 9 1 0 -1.618081 -0.301068 1.129364 10 1 0 0.308216 0.568106 2.392752 11 1 0 0.812465 1.556039 1.013412 12 1 0 2.194263 -0.509488 1.069817 13 1 0 0.744991 -1.509826 1.127424 14 1 0 1.582368 -1.484486 -1.198082 15 1 0 1.601131 0.285369 -1.209564 16 1 0 -0.418734 -0.502649 -2.372097 17 1 0 -0.869910 -1.506390 -0.978756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464953 0.000000 3 C 2.450037 1.532846 0.000000 4 C 2.892688 2.524790 1.536981 0.000000 5 C 2.449973 2.914917 2.529831 1.536977 0.000000 6 C 1.464947 2.429876 2.914919 2.524735 1.532816 7 H 1.017758 2.045771 3.339830 3.845278 3.339777 8 H 2.089239 1.096456 2.173079 3.479923 3.906697 9 H 2.149187 1.109790 2.162384 2.810623 3.332356 10 H 3.400524 2.166960 1.097421 2.180675 3.486137 11 H 2.711991 2.150402 1.097699 2.167965 2.825414 12 H 3.873251 3.481053 2.179630 1.097244 2.179617 13 H 3.343941 2.818790 2.163552 1.100317 2.163557 14 H 3.400463 3.900259 3.486145 2.180681 1.097422 15 H 2.711843 3.336765 2.825396 2.167984 1.097697 16 H 2.089242 3.365421 3.906750 3.479885 2.173053 17 H 2.149193 2.721369 3.332220 2.810448 2.162346 6 7 8 9 10 6 C 0.000000 7 H 2.045777 0.000000 8 H 3.365415 2.346230 0.000000 9 H 2.721413 2.461399 1.775502 0.000000 10 H 3.900221 4.180695 2.519379 2.462161 0.000000 11 H 3.336869 3.616945 2.460110 3.061021 1.769988 12 H 3.481001 4.861695 4.321440 3.818502 2.543333 13 H 2.818692 4.151826 3.823115 2.654281 2.471766 14 H 2.166915 4.180646 4.937477 4.130418 4.327897 15 H 2.150378 3.616802 4.148988 4.022166 3.837741 16 H 1.096456 2.346221 4.166394 3.706656 4.937486 17 H 1.109788 2.461465 3.706651 2.541010 4.130204 11 12 13 14 15 11 H 0.000000 12 H 2.485749 0.000000 13 H 3.068726 1.761926 0.000000 14 H 3.837740 2.543305 2.471805 0.000000 15 H 2.679220 2.485796 3.068748 1.769992 0.000000 16 H 4.149183 4.321409 3.822998 2.519271 2.460144 17 H 4.022138 3.818327 2.654037 2.462164 3.060999 16 17 16 H 0.000000 17 H 1.775516 0.000000 Stoichiometry C5H11N Framework group C1[X(C5H11N)] Deg. of freedom 45 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 7 0 -1.380010 -0.000186 -0.319593 2 6 0 -0.753569 1.214855 0.207034 3 6 0 0.715986 1.265009 -0.225991 4 6 0 1.459681 0.000158 0.231587 5 6 0 0.716252 -1.264821 -0.226061 6 6 0 -0.753242 -1.215021 0.207102 7 1 0 -2.371968 -0.000304 -0.091885 8 1 0 -1.296824 2.083027 -0.184587 9 1 0 -0.801613 1.270470 1.314388 10 1 0 1.194281 2.164076 0.182966 11 1 0 0.754879 1.339748 -1.320452 12 1 0 2.489410 0.000267 -0.147361 13 1 0 1.528889 0.000141 1.329725 14 1 0 1.194759 -2.163821 0.182797 15 1 0 0.755063 -1.339472 -1.320528 16 1 0 -1.296310 -2.083368 -0.184394 17 1 0 -0.801143 -1.270539 1.314465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5072613 4.4181824 2.5265623 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -2.607841062743 -0.000351055646 -0.603943884449 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 N1 Shell 2 SP 3 bf 2 - 5 -2.607841062743 -0.000351055646 -0.603943884449 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 N1 Shell 3 SP 1 bf 6 - 9 -2.607841062743 -0.000351055646 -0.603943884449 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -2.607841062743 -0.000351055646 -0.603943884449 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.424038478482 2.295742983403 0.391236853906 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 -1.424038478482 2.295742983403 0.391236853906 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 -1.424038478482 2.295742983403 0.391236853906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.424038478482 2.295742983403 0.391236853906 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.353017733356 2.390521405276 -0.427061890397 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 1.353017733356 2.390521405276 -0.427061890397 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 1.353017733356 2.390521405276 -0.427061890397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.353017733356 2.390521405276 -0.427061890397 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.758396664924 0.000298046095 0.437635452236 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 2.758396664924 0.000298046095 0.437635452236 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 2.758396664924 0.000298046095 0.437635452236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.758396664924 0.000298046095 0.437635452236 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.353520360631 -2.390166058957 -0.427192657586 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.353520360631 -2.390166058957 -0.427192657586 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.353520360631 -2.390166058957 -0.427192657586 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.353520360631 -2.390166058957 -0.427192657586 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.423421832214 -2.296057335826 0.391365899283 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 -1.423421832214 -2.296057335826 0.391365899283 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 -1.423421832214 -2.296057335826 0.391365899283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.423421832214 -2.296057335826 0.391365899283 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.482369799695 -0.000575280397 -0.173637971711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.482369799695 -0.000575280397 -0.173637971711 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.450642874003 3.936349940119 -0.348818797971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.450642874003 3.936349940119 -0.348818797971 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.514828397953 2.400840776283 2.483832706022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.514828397953 2.400840776283 2.483832706022 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.256863359389 4.089510100073 0.345756048045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.256863359389 4.089510100073 0.345756048045 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.426514916955 2.531756345730 -2.495293535137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.426514916955 2.531756345730 -2.495293535137 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.704303258411 0.000504570235 -0.278472449916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.704303258411 0.000504570235 -0.278472449916 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.889181443618 0.000267167169 2.512815857992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.889181443618 0.000267167169 2.512815857992 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.257768030922 -4.089029180630 0.345436197069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.257768030922 -4.089029180630 0.345436197069 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 1.426861524413 -2.531235639999 -2.495436647936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 1.426861524413 -2.531235639999 -2.495436647936 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -2.449670167295 -3.936994315260 -0.348454331943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -2.449670167295 -3.936994315260 -0.348454331943 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 -1.513940544856 -2.400971333747 2.483978171976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 -1.513940544856 -2.400971333747 2.483978171976 0.1612777588D+00 0.1000000000D+01 There are 112 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 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) 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) 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) = -251.904398752 A.U. after 12 cycles Convg = 0.5500D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 278 with in-core refinement. Isotropic polarizability for W= 0.000000 58.09 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30946 -10.19931 -10.19930 -10.17510 -10.17305 Alpha occ. eigenvalues -- -10.17303 -0.89900 -0.77540 -0.74169 -0.62741 Alpha occ. eigenvalues -- -0.61077 -0.54380 -0.50221 -0.44570 -0.44227 Alpha occ. eigenvalues -- -0.41488 -0.39991 -0.38948 -0.37521 -0.33934 Alpha occ. eigenvalues -- -0.32149 -0.30598 -0.30438 -0.21450 Alpha virt. eigenvalues -- 0.08392 0.11824 0.12838 0.13677 0.15743 Alpha virt. eigenvalues -- 0.16751 0.17335 0.18331 0.18674 0.18735 Alpha virt. eigenvalues -- 0.18941 0.22902 0.24121 0.25182 0.26501 Alpha virt. eigenvalues -- 0.28353 0.28930 0.52563 0.53404 0.55539 Alpha virt. eigenvalues -- 0.55773 0.56947 0.59289 0.59429 0.64418 Alpha virt. eigenvalues -- 0.66072 0.67408 0.72043 0.73274 0.79779 Alpha virt. eigenvalues -- 0.81679 0.83561 0.84377 0.85307 0.85595 Alpha virt. eigenvalues -- 0.88989 0.89797 0.91317 0.92721 0.94465 Alpha virt. eigenvalues -- 0.95298 0.96904 0.97627 0.99136 1.02186 Alpha virt. eigenvalues -- 1.20897 1.21188 1.29381 1.37848 1.40901 Alpha virt. eigenvalues -- 1.43138 1.54151 1.60442 1.65876 1.72017 Alpha virt. eigenvalues -- 1.74224 1.76371 1.79247 1.90715 1.92429 Alpha virt. eigenvalues -- 1.94659 1.99897 2.00577 2.03035 2.04102 Alpha virt. eigenvalues -- 2.09526 2.15708 2.18357 2.27988 2.28611 Alpha virt. eigenvalues -- 2.36724 2.37231 2.40089 2.41685 2.43035 Alpha virt. eigenvalues -- 2.44817 2.61098 2.64932 2.68997 2.74095 Alpha virt. eigenvalues -- 2.74397 2.81254 3.92825 4.17214 4.23375 Alpha virt. eigenvalues -- 4.42184 4.54409 4.55857 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.30946 -10.19931 -10.19930 -10.17510 -10.17305 1 1 N 1S 0.99272 -0.00003 -0.00018 0.00005 -0.00001 2 2S 0.03471 -0.00003 -0.00019 0.00017 -0.00005 3 2PX -0.00019 -0.00001 -0.00007 0.00003 -0.00002 4 2PY 0.00000 -0.00018 0.00003 0.00000 -0.00010 5 2PZ 0.00114 -0.00001 -0.00004 -0.00002 0.00000 6 3S 0.00342 0.00072 0.00422 -0.00136 0.00017 7 3PX 0.00016 0.00010 0.00057 -0.00070 0.00013 8 3PY 0.00000 0.00241 -0.00041 0.00000 -0.00016 9 3PZ -0.00064 0.00003 0.00019 -0.00023 0.00004 10 4XX -0.00818 -0.00004 -0.00025 0.00006 0.00000 11 4YY -0.00826 -0.00011 -0.00062 0.00015 -0.00002 12 4ZZ -0.00822 -0.00004 -0.00023 0.00009 -0.00003 13 4XY 0.00000 -0.00015 0.00003 0.00000 0.00004 14 4XZ -0.00004 -0.00003 -0.00018 -0.00004 0.00000 15 4YZ 0.00000 -0.00020 0.00003 0.00000 0.00004 16 2 C 1S 0.00000 0.81002 0.57454 -0.00015 -0.00329 17 2S 0.00009 0.04110 0.02845 -0.00033 -0.00056 18 2PX -0.00010 0.00001 -0.00005 -0.00017 -0.00002 19 2PY -0.00023 -0.00039 -0.00013 0.00003 0.00004 20 2PZ -0.00013 0.00000 -0.00011 -0.00006 -0.00002 21 3S 0.00001 -0.01765 -0.00917 0.00138 0.00531 22 3PX -0.00005 -0.00172 -0.00038 0.00063 0.00228 23 3PY -0.00001 0.00199 -0.00046 -0.00060 -0.00054 24 3PZ 0.00028 0.00034 0.00059 0.00022 -0.00049 25 4XX 0.00001 -0.00719 -0.00526 -0.00008 -0.00033 26 4YY 0.00006 -0.00716 -0.00506 -0.00004 -0.00014 27 4ZZ 0.00000 -0.00708 -0.00520 -0.00012 -0.00011 28 4XY 0.00006 -0.00001 0.00000 -0.00005 -0.00007 29 4XZ 0.00002 0.00006 0.00006 -0.00002 0.00007 30 4YZ 0.00006 -0.00008 -0.00001 -0.00001 0.00002 31 3 C 1S 0.00000 0.00311 0.00229 0.04987 0.78507 32 2S 0.00007 -0.00029 0.00006 0.00224 0.04005 33 2PX 0.00001 -0.00001 0.00007 0.00001 -0.00005 34 2PY 0.00000 0.00003 0.00003 0.00004 -0.00022 35 2PZ 0.00000 0.00002 -0.00004 -0.00002 -0.00001 36 3S -0.00003 0.00561 0.00168 0.00390 -0.01726 37 3PX 0.00002 -0.00255 -0.00127 0.00129 0.00110 38 3PY 0.00022 -0.00066 0.00044 -0.00206 0.00190 39 3PZ 0.00000 0.00062 0.00006 0.00047 -0.00034 40 4XX -0.00004 -0.00036 -0.00018 -0.00071 -0.00701 41 4YY -0.00002 -0.00020 -0.00011 -0.00074 -0.00700 42 4ZZ -0.00001 -0.00016 -0.00010 -0.00058 -0.00688 43 4XY -0.00003 0.00006 -0.00002 0.00013 0.00001 44 4XZ 0.00000 0.00004 0.00007 -0.00004 0.00003 45 4YZ 0.00000 -0.00003 0.00004 0.00009 0.00008 46 4 C 1S 0.00000 -0.00004 -0.00025 0.99056 -0.00902 47 2S -0.00001 -0.00007 -0.00044 0.05015 -0.00051 48 2PX -0.00002 0.00002 0.00014 -0.00017 0.00001 49 2PY 0.00000 -0.00018 0.00003 0.00000 0.00000 50 2PZ 0.00002 -0.00001 -0.00004 0.00004 0.00000 51 3S 0.00023 0.00028 0.00162 -0.01994 0.00104 52 3PX -0.00003 -0.00014 -0.00081 0.00186 -0.00025 53 3PY 0.00000 -0.00002 0.00000 0.00000 0.00298 54 3PZ -0.00017 0.00004 0.00025 0.00048 -0.00008 55 4XX 0.00000 0.00000 -0.00002 -0.00884 0.00005 56 4YY 0.00000 -0.00002 -0.00010 -0.00897 0.00002 57 4ZZ 0.00000 -0.00003 -0.00015 -0.00878 0.00006 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00011 59 4XZ 0.00001 0.00000 -0.00002 -0.00011 -0.00001 60 4YZ 0.00000 -0.00003 0.00001 0.00000 0.00012 61 5 C 1S 0.00000 -0.00218 0.00319 0.04976 -0.60821 62 2S 0.00007 0.00029 -0.00004 0.00223 -0.03114 63 2PX 0.00001 0.00003 0.00007 0.00001 0.00002 64 2PY 0.00000 0.00002 -0.00004 -0.00004 -0.00022 65 2PZ 0.00000 -0.00003 -0.00003 -0.00002 0.00003 66 3S -0.00003 -0.00474 0.00344 0.00390 0.01375 67 3PX 0.00002 0.00199 -0.00204 0.00129 -0.00099 68 3PY -0.00022 -0.00077 -0.00020 0.00206 0.00171 69 3PZ 0.00000 -0.00056 0.00026 0.00047 0.00018 70 4XX -0.00004 0.00028 -0.00029 -0.00071 0.00541 71 4YY -0.00002 0.00015 -0.00017 -0.00074 0.00541 72 4ZZ -0.00001 0.00012 -0.00015 -0.00058 0.00530 73 4XY 0.00003 0.00007 0.00000 -0.00013 0.00000 74 4XZ 0.00000 -0.00002 0.00008 -0.00004 -0.00001 75 4YZ 0.00000 -0.00004 -0.00003 -0.00009 0.00007 76 6 C 1S 0.00000 -0.57471 0.80990 -0.00015 0.00255 77 2S 0.00009 -0.02940 0.04043 -0.00033 0.00051 78 2PX -0.00010 -0.00002 -0.00004 -0.00017 0.00002 79 2PY 0.00023 -0.00033 0.00025 -0.00003 0.00003 80 2PZ -0.00013 -0.00004 -0.00011 -0.00006 0.00004 81 3S 0.00001 0.01363 -0.01449 0.00138 -0.00465 82 3PX -0.00005 0.00150 -0.00093 0.00063 -0.00192 83 3PY 0.00001 0.00203 -0.00023 0.00060 -0.00070 84 3PZ 0.00028 -0.00012 0.00067 0.00022 0.00037 85 4XX 0.00001 0.00505 -0.00734 -0.00008 0.00028 86 4YY 0.00006 0.00508 -0.00714 -0.00004 0.00011 87 4ZZ 0.00000 0.00497 -0.00724 -0.00012 0.00009 88 4XY -0.00006 -0.00001 0.00001 0.00005 -0.00007 89 4XZ 0.00002 -0.00003 0.00007 -0.00002 -0.00004 90 4YZ -0.00006 -0.00007 0.00003 0.00001 0.00003 91 7 H 1S 0.00033 -0.00002 -0.00012 -0.00002 0.00000 92 2S -0.00033 0.00002 0.00012 -0.00009 0.00008 93 8 H 1S 0.00000 0.00000 0.00001 -0.00002 -0.00013 94 2S -0.00004 0.00168 0.00183 0.00046 0.00007 95 9 H 1S -0.00006 0.00025 -0.00009 -0.00011 -0.00027 96 2S -0.00015 0.00260 0.00135 -0.00035 -0.00002 97 10 H 1S -0.00001 -0.00014 -0.00006 -0.00014 0.00003 98 2S -0.00008 0.00006 0.00000 0.00010 0.00166 99 11 H 1S 0.00004 -0.00029 -0.00006 -0.00022 0.00019 100 2S -0.00009 0.00007 -0.00002 0.00010 0.00255 101 12 H 1S -0.00002 -0.00001 -0.00005 0.00000 -0.00002 102 2S -0.00004 0.00009 0.00050 0.00242 -0.00002 103 13 H 1S 0.00001 -0.00002 -0.00010 0.00012 -0.00004 104 2S 0.00007 -0.00008 -0.00046 0.00299 -0.00003 105 14 H 1S -0.00001 0.00011 -0.00011 -0.00014 -0.00002 106 2S -0.00008 -0.00005 0.00002 0.00010 -0.00113 107 15 H 1S 0.00004 0.00025 -0.00016 -0.00022 -0.00018 108 2S -0.00009 -0.00007 0.00000 0.00010 -0.00208 109 16 H 1S 0.00000 0.00001 0.00001 -0.00002 0.00010 110 2S -0.00004 -0.00098 0.00228 0.00046 -0.00014 111 17 H 1S -0.00006 -0.00027 0.00000 -0.00011 0.00026 112 2S -0.00015 -0.00201 0.00213 -0.00035 0.00004 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17303 -0.89900 -0.77540 -0.74169 -0.62741 1 1 N 1S -0.00008 -0.16434 0.07758 0.00000 -0.07198 2 2S -0.00037 0.33787 -0.16341 0.00000 0.15740 3 2PX -0.00018 0.01365 0.04762 -0.00002 -0.12099 4 2PY 0.00001 0.00000 0.00000 0.12182 -0.00002 5 2PZ -0.00002 0.07984 -0.03560 0.00000 0.01340 6 3S 0.00131 0.34168 -0.18587 0.00000 0.19905 7 3PX 0.00106 0.00675 0.01609 -0.00001 -0.05379 8 3PY 0.00002 0.00000 0.00000 0.04893 -0.00001 9 3PZ 0.00030 0.04160 -0.01975 0.00000 0.01113 10 4XX -0.00003 0.00522 -0.00209 0.00000 0.00737 11 4YY -0.00016 0.00115 0.00222 0.00000 -0.00955 12 4ZZ -0.00025 -0.01012 0.00447 0.00000 -0.00515 13 4XY -0.00001 0.00000 0.00000 0.00742 0.00000 14 4XZ 0.00001 0.00130 0.00323 0.00000 -0.00822 15 4YZ 0.00000 0.00000 0.00000 0.00949 0.00000 16 2 C 1S -0.00252 -0.08702 -0.00986 -0.11208 0.08223 17 2S -0.00014 0.16491 0.01743 0.21934 -0.16445 18 2PX -0.00001 -0.02359 0.07687 0.03033 -0.06259 19 2PY 0.00005 -0.07232 0.03359 0.01389 -0.07682 20 2PZ 0.00009 -0.02564 0.00488 -0.01753 -0.01818 21 3S 0.00197 0.08828 0.02699 0.17584 -0.16847 22 3PX 0.00115 -0.00124 0.01768 0.00549 -0.01826 23 3PY 0.00071 0.00053 0.00071 0.00877 -0.02018 24 3PZ -0.00041 0.00164 -0.00034 0.00841 -0.01018 25 4XX -0.00015 -0.00144 0.00545 0.00235 0.00269 26 4YY -0.00010 0.00796 -0.00628 -0.00434 0.00554 27 4ZZ -0.00005 -0.00411 0.00007 -0.00130 -0.00186 28 4XY 0.00001 0.00622 -0.00581 -0.00103 0.00765 29 4XZ 0.00009 0.00282 -0.00428 -0.00055 0.00336 30 4YZ -0.00002 0.00519 -0.00265 -0.00046 0.00467 31 3 C 1S 0.60611 -0.03846 -0.10151 -0.09979 0.03176 32 2S 0.03048 0.07112 0.19287 0.19082 -0.06489 33 2PX -0.00009 -0.02705 0.02423 -0.04478 0.10843 34 2PY 0.00005 -0.01671 -0.04367 0.01544 -0.07477 35 2PZ 0.00005 0.00700 0.01565 0.01197 0.00443 36 3S -0.01184 0.04907 0.14943 0.16300 -0.05215 37 3PX 0.00031 -0.00399 0.00807 -0.01047 0.02800 38 3PY 0.00050 -0.00159 -0.00558 0.00799 -0.02706 39 3PZ -0.00061 0.00188 0.00101 -0.00055 0.00393 40 4XX -0.00552 0.00365 -0.00385 0.00332 -0.00345 41 4YY -0.00543 -0.00034 0.00391 -0.00417 0.00674 42 4ZZ -0.00546 -0.00130 -0.00133 -0.00067 -0.00076 43 4XY 0.00005 0.00109 -0.00305 0.00199 -0.00587 44 4XZ 0.00004 -0.00129 0.00160 -0.00193 0.00502 45 4YZ 0.00004 -0.00058 -0.00177 0.00115 -0.00397 46 4 C 1S -0.07023 -0.02875 -0.13449 -0.00001 -0.11689 47 2S -0.00394 0.05154 0.25441 0.00002 0.23264 48 2PX 0.00009 -0.02041 -0.03432 -0.00001 0.06415 49 2PY 0.00000 0.00000 -0.00001 0.07894 0.00001 50 2PZ 0.00003 -0.00561 -0.01742 0.00000 0.01495 51 3S 0.00816 0.03858 0.20871 0.00001 0.21605 52 3PX -0.00196 -0.00816 -0.00595 0.00000 0.02727 53 3PY -0.00038 0.00000 0.00000 0.02008 0.00000 54 3PZ -0.00065 -0.00007 -0.00166 0.00000 0.01121 55 4XX 0.00036 0.00125 -0.00016 0.00000 -0.00046 56 4YY 0.00013 0.00043 0.00106 0.00000 -0.00866 57 4ZZ 0.00043 -0.00122 -0.00188 0.00000 0.00269 58 4XY -0.00001 0.00000 0.00000 -0.00846 0.00000 59 4XZ -0.00006 0.00099 0.00101 0.00000 -0.00345 60 4YZ -0.00002 0.00000 0.00000 -0.00404 0.00000 61 5 C 1S 0.78345 -0.03847 -0.10151 0.09978 0.03177 62 2S 0.03954 0.07112 0.19289 -0.19079 -0.06491 63 2PX -0.00010 -0.02706 0.02421 0.04479 0.10841 64 2PY 0.00001 0.01670 0.04367 0.01546 0.07479 65 2PZ 0.00005 0.00700 0.01565 -0.01198 0.00443 66 3S -0.01578 0.04908 0.14944 -0.16298 -0.05216 67 3PX 0.00057 -0.00399 0.00807 0.01047 0.02799 68 3PY -0.00095 0.00159 0.00558 0.00799 0.02707 69 3PZ -0.00067 0.00188 0.00101 0.00055 0.00393 70 4XX -0.00710 0.00365 -0.00385 -0.00332 -0.00345 71 4YY -0.00701 -0.00034 0.00391 0.00417 0.00674 72 4ZZ -0.00701 -0.00130 -0.00133 0.00067 -0.00076 73 4XY -0.00005 -0.00109 0.00305 0.00199 0.00586 74 4XZ 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0.36349 8 3PY 0.31825 9 3PZ 0.69276 10 4XX 0.01778 11 4YY 0.00194 12 4ZZ -0.02406 13 4XY 0.00518 14 4XZ 0.00566 15 4YZ 0.00922 16 2 C 1S 1.99213 17 2S 0.68656 18 2PX 0.70296 19 2PY 0.66744 20 2PZ 0.70606 21 3S 0.54472 22 3PX 0.26139 23 3PY 0.23071 24 3PZ 0.29618 25 4XX -0.00187 26 4YY 0.00474 27 4ZZ 0.00820 28 4XY 0.01324 29 4XZ 0.00600 30 4YZ 0.00934 31 3 C 1S 1.99215 32 2S 0.68127 33 2PX 0.69170 34 2PY 0.70123 35 2PZ 0.71389 36 3S 0.58569 37 3PX 0.25040 38 3PY 0.28317 39 3PZ 0.32355 40 4XX -0.00335 41 4YY 0.00248 42 4ZZ 0.00803 43 4XY 0.00887 44 4XZ 0.00465 45 4YZ 0.00483 46 4 C 1S 1.99215 47 2S 0.67921 48 2PX 0.70620 49 2PY 0.68786 50 2PZ 0.70725 51 3S 0.59582 52 3PX 0.30517 53 3PY 0.24858 54 3PZ 0.31636 55 4XX 0.00620 56 4YY -0.00461 57 4ZZ 0.00773 58 4XY 0.00744 59 4XZ 0.00405 60 4YZ 0.00478 61 5 C 1S 1.99215 62 2S 0.68127 63 2PX 0.69171 64 2PY 0.70123 65 2PZ 0.71389 66 3S 0.58569 67 3PX 0.25040 68 3PY 0.28316 69 3PZ 0.32355 70 4XX -0.00335 71 4YY 0.00248 72 4ZZ 0.00803 73 4XY 0.00887 74 4XZ 0.00465 75 4YZ 0.00483 76 6 C 1S 1.99213 77 2S 0.68656 78 2PX 0.70296 79 2PY 0.66746 80 2PZ 0.70606 81 3S 0.54472 82 3PX 0.26135 83 3PY 0.23074 84 3PZ 0.29618 85 4XX -0.00187 86 4YY 0.00474 87 4ZZ 0.00820 88 4XY 0.01324 89 4XZ 0.00600 90 4YZ 0.00934 91 7 H 1S 0.51784 92 2S 0.18897 93 8 H 1S 0.53509 94 2S 0.33161 95 9 H 1S 0.53294 96 2S 0.36224 97 10 H 1S 0.53154 98 2S 0.34152 99 11 H 1S 0.52958 100 2S 0.33004 101 12 H 1S 0.53151 102 2S 0.33652 103 13 H 1S 0.53083 104 2S 0.34336 105 14 H 1S 0.53154 106 2S 0.34153 107 15 H 1S 0.52958 108 2S 0.33004 109 16 H 1S 0.53509 110 2S 0.33161 111 17 H 1S 0.53294 112 2S 0.36224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.882520 0.323241 -0.053382 -0.011896 -0.053393 0.323246 2 C 0.323241 4.904002 0.383663 -0.040500 -0.015725 -0.045900 3 C -0.053382 0.383663 5.006631 0.386959 -0.041558 -0.015724 4 C -0.011896 -0.040500 0.386959 5.005053 0.386962 -0.040501 5 C -0.053393 -0.015725 -0.041558 0.386962 5.006640 0.383667 6 C 0.323246 -0.045900 -0.015724 -0.040501 0.383667 4.904003 7 H 0.304917 -0.036151 0.005917 0.000356 0.005918 -0.036151 8 H -0.037551 0.374431 -0.026807 0.004843 0.000058 0.005700 9 H -0.054102 0.353690 -0.052174 -0.010700 -0.000472 -0.007542 10 H 0.004059 -0.033337 0.362699 -0.034439 0.004998 0.000077 11 H 0.002962 -0.037712 0.366943 -0.040983 -0.004258 -0.000691 12 H -0.000108 0.004775 -0.033271 0.372983 -0.033273 0.004776 13 H -0.000943 -0.004224 -0.041653 0.367328 -0.041651 -0.004226 14 H 0.004060 0.000077 0.004998 -0.034439 0.362695 -0.033340 15 H 0.002963 -0.000690 -0.004258 -0.040982 0.366942 -0.037714 16 H -0.037549 0.005700 0.000058 0.004844 -0.026809 0.374430 17 H -0.054102 -0.007542 -0.000472 -0.010704 -0.052178 0.353689 7 8 9 10 11 12 1 N 0.304917 -0.037551 -0.054102 0.004059 0.002962 -0.000108 2 C -0.036151 0.374431 0.353690 -0.033337 -0.037712 0.004775 3 C 0.005917 -0.026807 -0.052174 0.362699 0.366943 -0.033271 4 C 0.000356 0.004843 -0.010700 -0.034439 -0.040983 0.372983 5 C 0.005918 0.000058 -0.000472 0.004998 -0.004258 -0.033273 6 C -0.036151 0.005700 -0.007542 0.000077 -0.000691 0.004776 7 H 0.478582 -0.003945 -0.003952 -0.000222 -0.000146 0.000021 8 H -0.003945 0.604744 -0.046300 -0.001970 -0.005782 -0.000152 9 H -0.003952 -0.046300 0.689284 -0.000333 0.007039 -0.000136 10 H -0.000222 -0.001970 -0.000333 0.611710 -0.033536 -0.002431 11 H -0.000146 -0.005782 0.007039 -0.033536 0.599022 -0.004720 12 H 0.000021 -0.000152 -0.000136 -0.002431 -0.004720 0.604868 13 H -0.000067 -0.000087 0.006378 -0.004163 0.006098 -0.037867 14 H -0.000222 0.000010 0.000075 -0.000146 0.000010 -0.002432 15 H -0.000146 -0.000047 0.000328 0.000010 0.005095 -0.004719 16 H -0.003946 -0.000219 -0.000230 0.000010 -0.000047 -0.000152 17 H -0.003951 -0.000230 0.014319 0.000075 0.000328 -0.000136 13 14 15 16 17 1 N -0.000943 0.004060 0.002963 -0.037549 -0.054102 2 C -0.004224 0.000077 -0.000690 0.005700 -0.007542 3 C -0.041653 0.004998 -0.004258 0.000058 -0.000472 4 C 0.367328 -0.034439 -0.040982 0.004844 -0.010704 5 C -0.041651 0.362695 0.366942 -0.026809 -0.052178 6 C -0.004226 -0.033340 -0.037714 0.374430 0.353689 7 H -0.000067 -0.000222 -0.000146 -0.003946 -0.003951 8 H -0.000087 0.000010 -0.000047 -0.000219 -0.000230 9 H 0.006378 0.000075 0.000328 -0.000230 0.014319 10 H -0.004163 -0.000146 0.000010 0.000010 0.000075 11 H 0.006098 0.000010 0.005095 -0.000047 0.000328 12 H -0.037867 -0.002432 -0.004719 -0.000152 -0.000136 13 H 0.621036 -0.004162 0.006097 -0.000087 0.006381 14 H -0.004162 0.611718 -0.033535 -0.001972 -0.000331 15 H 0.006097 -0.033535 0.599016 -0.005781 0.007040 16 H -0.000087 -0.001972 -0.005781 0.604746 -0.046297 17 H 0.006381 -0.000331 0.007040 -0.046297 0.689283 Mulliken atomic charges: 1 1 N -0.544945 2 C -0.127799 3 C -0.248570 4 C -0.264185 5 C -0.248562 6 C -0.127798 7 H 0.293189 8 H 0.133303 9 H 0.104826 10 H 0.126939 11 H 0.140378 12 H 0.131972 13 H 0.125811 14 H 0.126935 15 H 0.140380 16 H 0.133300 17 H 0.104826 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.251756 2 C 0.110330 3 C 0.018748 4 C -0.006402 5 C 0.018753 6 C 0.110327 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.503845 2 C 0.377758 3 C 0.100754 4 C 0.119680 5 C 0.100745 6 C 0.377747 7 H 0.093744 8 H -0.060730 9 H -0.118852 10 H -0.055019 11 H -0.042429 12 H -0.058588 13 H -0.053944 14 H -0.055023 15 H -0.042421 16 H -0.060729 17 H -0.118846 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.410101 2 C 0.198176 3 C 0.003305 4 C 0.007147 5 C 0.003301 6 C 0.198172 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2747 Y= 0.0000 Z= 0.8120 Tot= 0.8572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6861 YY= -37.9060 ZZ= -40.5797 XY= 0.0002 XZ= -1.4124 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7045 YY= 0.4846 ZZ= -2.1891 XY= 0.0002 XZ= -1.4124 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0227 YYY= -0.0012 ZZZ= 0.0049 XYY= -2.4574 XXY= -0.0007 XXZ= 1.0980 XZZ= 1.6315 YZZ= 0.0004 YYZ= -0.8873 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9340 YYYY= -337.5495 ZZZZ= -93.3224 XXXY= 0.0034 XXXZ= -2.5688 YYYX= 0.0015 YYYZ= 0.0011 ZZZX= -1.9142 ZZZY= -0.0002 XXYY= -109.9451 XXZZ= -74.8504 YYZZ= -73.3846 XXYZ= -0.0012 YYXZ= 3.1128 ZZXY= -0.0002 N-N= 2.583956863961D+02 E-N=-1.100021607602D+03 KE= 2.494057203285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.30946 21.95984 2 (A)--O -10.19931 15.88779 3 (A)--O -10.19930 15.88541 4 (A)--O -10.17510 15.88494 5 (A)--O -10.17305 15.88601 6 (A)--O -10.17303 15.88476 7 (A)--O -0.89900 1.66765 8 (A)--O -0.77540 1.43913 9 (A)--O -0.74169 1.42409 10 (A)--O -0.62741 1.46062 11 (A)--O -0.61077 1.41428 12 (A)--O -0.54380 1.20493 13 (A)--O -0.50221 1.06574 14 (A)--O -0.44570 1.04775 15 (A)--O -0.44227 1.09036 16 (A)--O -0.41488 1.04848 17 (A)--O -0.39991 1.23532 18 (A)--O -0.38948 1.36140 19 (A)--O -0.37521 1.19297 20 (A)--O -0.33934 1.14599 21 (A)--O -0.32149 1.11694 22 (A)--O -0.30598 1.36701 23 (A)--O -0.30438 1.38425 24 (A)--O -0.21450 1.64721 25 (A)--V 0.08392 0.95911 26 (A)--V 0.11824 0.94211 27 (A)--V 0.12838 0.96000 28 (A)--V 0.13677 0.96609 29 (A)--V 0.15743 1.20788 30 (A)--V 0.16751 1.03582 31 (A)--V 0.17335 1.12270 32 (A)--V 0.18331 1.11130 33 (A)--V 0.18674 0.98570 34 (A)--V 0.18735 1.24591 35 (A)--V 0.18941 1.11804 36 (A)--V 0.22902 1.54561 37 (A)--V 0.24121 1.37709 38 (A)--V 0.25182 1.61442 39 (A)--V 0.26501 1.52761 40 (A)--V 0.28353 1.56839 41 (A)--V 0.28930 1.69261 42 (A)--V 0.52563 1.76391 43 (A)--V 0.53404 1.80281 44 (A)--V 0.55539 1.81231 45 (A)--V 0.55773 1.73820 46 (A)--V 0.56947 1.88125 47 (A)--V 0.59289 1.81372 48 (A)--V 0.59429 2.43001 49 (A)--V 0.64418 2.60474 50 (A)--V 0.66072 2.66067 51 (A)--V 0.67408 2.56098 52 (A)--V 0.72043 2.54436 53 (A)--V 0.73274 2.67051 54 (A)--V 0.79779 2.57195 55 (A)--V 0.81679 2.38990 56 (A)--V 0.83561 2.48566 57 (A)--V 0.84377 2.78876 58 (A)--V 0.85307 2.64650 59 (A)--V 0.85595 2.60119 60 (A)--V 0.88989 2.67439 61 (A)--V 0.89797 2.32711 62 (A)--V 0.91317 2.70376 63 (A)--V 0.92721 2.31699 64 (A)--V 0.94465 2.67412 65 (A)--V 0.95298 2.58195 66 (A)--V 0.96904 2.57461 67 (A)--V 0.97627 2.61841 68 (A)--V 0.99136 2.57761 69 (A)--V 1.02186 2.12329 70 (A)--V 1.20897 2.47845 71 (A)--V 1.21188 2.24091 72 (A)--V 1.29381 2.36609 73 (A)--V 1.37848 2.57478 74 (A)--V 1.40901 2.53121 75 (A)--V 1.43138 2.53807 76 (A)--V 1.54151 2.59209 77 (A)--V 1.60442 2.73372 78 (A)--V 1.65876 2.69779 79 (A)--V 1.72017 2.81169 80 (A)--V 1.74224 2.88812 81 (A)--V 1.76371 3.10879 82 (A)--V 1.79247 2.99500 83 (A)--V 1.90715 3.38254 84 (A)--V 1.92429 3.09688 85 (A)--V 1.94659 3.42996 86 (A)--V 1.99897 3.34911 87 (A)--V 2.00577 3.46651 88 (A)--V 2.03035 3.47025 89 (A)--V 2.04102 3.30822 90 (A)--V 2.09526 3.38651 91 (A)--V 2.15708 3.55626 92 (A)--V 2.18357 3.57361 93 (A)--V 2.27988 3.65747 94 (A)--V 2.28611 3.68327 95 (A)--V 2.36724 3.81131 96 (A)--V 2.37231 3.71086 97 (A)--V 2.40089 3.75766 98 (A)--V 2.41685 3.78210 99 (A)--V 2.43035 3.73988 100 (A)--V 2.44817 3.85668 101 (A)--V 2.61098 4.17190 102 (A)--V 2.64932 4.17615 103 (A)--V 2.68997 4.12060 104 (A)--V 2.74095 4.32963 105 (A)--V 2.74397 4.35019 106 (A)--V 2.81254 4.44805 107 (A)--V 3.92825 10.15386 108 (A)--V 4.17214 10.22500 109 (A)--V 4.23375 10.35724 110 (A)--V 4.42184 10.40702 111 (A)--V 4.54409 10.62974 112 (A)--V 4.55857 10.44197 Total kinetic energy from orbitals= 2.494057203285D+02 Exact polarizability: 59.924 0.000 62.334 0.008 0.000 52.014 Approx polarizability: 77.732 0.000 79.909 1.419 0.000 78.130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000051783 0.000008641 0.000017567 2 6 0.000003856 -0.000078189 -0.000041285 3 6 0.000005104 -0.000023763 -0.000048050 4 6 -0.000014232 0.000041565 -0.000028459 5 6 -0.000018018 0.000014147 0.000041071 6 6 -0.000044299 -0.000002874 0.000073636 7 1 -0.000002344 -0.000013750 0.000007212 8 1 0.000000041 0.000012465 -0.000022872 9 1 -0.000005085 0.000010497 0.000014541 10 1 -0.000012053 0.000011521 -0.000009967 11 1 0.000022216 0.000010349 0.000006203 12 1 0.000002350 -0.000012593 0.000010366 13 1 0.000001348 -0.000013866 0.000006474 14 1 -0.000008499 0.000010991 -0.000008539 15 1 0.000025569 0.000007867 0.000001472 16 1 -0.000010055 0.000024883 -0.000000785 17 1 0.000002318 -0.000007891 -0.000018585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078189 RMS 0.000024677 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000052( 1) 0.000009( 18) 0.000018( 35) 2 C 0.000004( 2) -0.000078( 19) -0.000041( 36) 3 C 0.000005( 3) -0.000024( 20) -0.000048( 37) 4 C -0.000014( 4) 0.000042( 21) -0.000028( 38) 5 C -0.000018( 5) 0.000014( 22) 0.000041( 39) 6 C -0.000044( 6) -0.000003( 23) 0.000074( 40) 7 H -0.000002( 7) -0.000014( 24) 0.000007( 41) 8 H 0.000000( 8) 0.000012( 25) -0.000023( 42) 9 H -0.000005( 9) 0.000010( 26) 0.000015( 43) 10 H -0.000012( 10) 0.000012( 27) -0.000010( 44) 11 H 0.000022( 11) 0.000010( 28) 0.000006( 45) 12 H 0.000002( 12) -0.000013( 29) 0.000010( 46) 13 H 0.000001( 13) -0.000014( 30) 0.000006( 47) 14 H -0.000008( 14) 0.000011( 31) -0.000009( 48) 15 H 0.000026( 15) 0.000008( 32) 0.000001( 49) 16 H -0.000010( 16) 0.000025( 33) -0.000001( 50) 17 H 0.000002( 17) -0.000008( 34) -0.000019( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000078189 RMS 0.000024677 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 258.3956863961 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) = -251.904710017 A.U. after 9 cycles Convg = 0.2133D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. Inv2: IOpt= 1 Iter= 1 AM= 8.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30664 -10.19774 -10.19773 -10.17856 -10.17482 Alpha occ. eigenvalues -- -10.17480 -0.89693 -0.77701 -0.74155 -0.62780 Alpha occ. eigenvalues -- -0.61094 -0.54458 -0.50103 -0.44644 -0.44171 Alpha occ. eigenvalues -- -0.41522 -0.40094 -0.38938 -0.37537 -0.33964 Alpha occ. eigenvalues -- -0.32383 -0.30673 -0.30506 -0.21202 Alpha virt. eigenvalues -- 0.08519 0.11778 0.12840 0.13656 0.15802 Alpha virt. eigenvalues -- 0.16517 0.17442 0.18177 0.18555 0.18761 Alpha virt. eigenvalues -- 0.18775 0.22959 0.24087 0.25071 0.26432 Alpha virt. eigenvalues -- 0.28236 0.29032 0.52487 0.53306 0.55487 Alpha virt. eigenvalues -- 0.55655 0.56890 0.59364 0.59522 0.64348 Alpha virt. eigenvalues -- 0.65865 0.67498 0.72027 0.73104 0.79942 Alpha virt. eigenvalues -- 0.81763 0.83525 0.84569 0.85140 0.85526 Alpha virt. eigenvalues -- 0.88844 0.89728 0.91406 0.92578 0.94646 Alpha virt. eigenvalues -- 0.95221 0.96538 0.97726 0.99231 1.02133 Alpha virt. eigenvalues -- 1.20950 1.21191 1.29386 1.37841 1.40867 Alpha virt. eigenvalues -- 1.43151 1.54244 1.60455 1.65779 1.71954 Alpha virt. eigenvalues -- 1.74223 1.76342 1.79233 1.90671 1.92383 Alpha virt. eigenvalues -- 1.94621 1.99951 2.00523 2.02938 2.04065 Alpha virt. eigenvalues -- 2.09524 2.15724 2.18363 2.28066 2.28570 Alpha virt. eigenvalues -- 2.36566 2.37214 2.39907 2.41654 2.43143 Alpha virt. eigenvalues -- 2.44928 2.60974 2.64939 2.69044 2.73943 Alpha virt. eigenvalues -- 2.74480 2.81422 3.93092 4.17012 4.23382 Alpha virt. eigenvalues -- 4.42269 4.54383 4.55635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.877589 0.324183 -0.053652 -0.012078 -0.053663 0.324188 2 C 0.324183 4.899546 0.383680 -0.040373 -0.015701 -0.045911 3 C -0.053652 0.383680 5.009662 0.386809 -0.041630 -0.015701 4 C -0.012078 -0.040373 0.386809 5.010646 0.386812 -0.040374 5 C -0.053663 -0.015701 -0.041630 0.386812 5.009672 0.383684 6 C 0.324188 -0.045911 -0.015701 -0.040374 0.383684 4.899547 7 H 0.307104 -0.035604 0.005866 0.000356 0.005867 -0.035604 8 H -0.037110 0.375810 -0.026831 0.004845 0.000061 0.005685 9 H -0.053769 0.353829 -0.052789 -0.011024 -0.000440 -0.007674 10 H 0.004085 -0.033108 0.361160 -0.035070 0.005029 0.000064 11 H 0.003183 -0.037136 0.366238 -0.041462 -0.004243 -0.000700 12 H -0.000115 0.004803 -0.033755 0.370162 -0.033756 0.004803 13 H -0.000960 -0.004092 -0.041411 0.366107 -0.041410 -0.004095 14 H 0.004086 0.000064 0.005029 -0.035070 0.361155 -0.033112 15 H 0.003184 -0.000700 -0.004243 -0.041460 0.366237 -0.037137 16 H -0.037109 0.005684 0.000061 0.004846 -0.026833 0.375808 17 H -0.053769 -0.007674 -0.000440 -0.011028 -0.052794 0.353827 7 8 9 10 11 12 1 N 0.307104 -0.037110 -0.053769 0.004085 0.003183 -0.000115 2 C -0.035604 0.375810 0.353829 -0.033108 -0.037136 0.004803 3 C 0.005866 -0.026831 -0.052789 0.361160 0.366238 -0.033755 4 C 0.000356 0.004845 -0.011024 -0.035070 -0.041462 0.370162 5 C 0.005867 0.000061 -0.000440 0.005029 -0.004243 -0.033756 6 C -0.035604 0.005685 -0.007674 0.000064 -0.000700 0.004803 7 H 0.467789 -0.003891 -0.003809 -0.000219 -0.000141 0.000021 8 H -0.003891 0.597093 -0.045598 -0.001985 -0.005784 -0.000154 9 H -0.003809 -0.045598 0.687667 -0.000241 0.007062 -0.000134 10 H -0.000219 -0.001985 -0.000241 0.618538 -0.033957 -0.002447 11 H -0.000141 -0.005784 0.007062 -0.033957 0.600681 -0.004775 12 H 0.000021 -0.000154 -0.000134 -0.002447 -0.004775 0.619898 13 H -0.000067 -0.000089 0.006447 -0.004176 0.006157 -0.039090 14 H -0.000219 0.000010 0.000079 -0.000149 0.000013 -0.002448 15 H -0.000141 -0.000048 0.000331 0.000013 0.005118 -0.004773 16 H -0.003892 -0.000213 -0.000232 0.000010 -0.000048 -0.000154 17 H -0.003808 -0.000232 0.014360 0.000079 0.000331 -0.000134 13 14 15 16 17 1 N -0.000960 0.004086 0.003184 -0.037109 -0.053769 2 C -0.004092 0.000064 -0.000700 0.005684 -0.007674 3 C -0.041411 0.005029 -0.004243 0.000061 -0.000440 4 C 0.366107 -0.035070 -0.041460 0.004846 -0.011028 5 C -0.041410 0.361155 0.366237 -0.026833 -0.052794 6 C -0.004095 -0.033112 -0.037137 0.375808 0.353827 7 H -0.000067 -0.000219 -0.000141 -0.003892 -0.003808 8 H -0.000089 0.000010 -0.000048 -0.000213 -0.000232 9 H 0.006447 0.000079 0.000331 -0.000232 0.014360 10 H -0.004176 -0.000149 0.000013 0.000010 0.000079 11 H 0.006157 0.000013 0.005118 -0.000048 0.000331 12 H -0.039090 -0.002448 -0.004773 -0.000154 -0.000134 13 H 0.624451 -0.004175 0.006157 -0.000089 0.006450 14 H -0.004175 0.618550 -0.033956 -0.001987 -0.000239 15 H 0.006157 -0.033956 0.600674 -0.005782 0.007062 16 H -0.000089 -0.001987 -0.005782 0.597098 -0.045596 17 H 0.006450 -0.000239 0.007062 -0.045596 0.687669 Mulliken atomic charges: 1 1 N -0.545376 2 C -0.127300 3 C -0.248055 4 C -0.262645 5 C -0.248046 6 C -0.127298 7 H 0.300392 8 H 0.138432 9 H 0.105936 10 H 0.122374 11 H 0.139463 12 H 0.122046 13 H 0.123886 14 H 0.122368 15 H 0.139465 16 H 0.138427 17 H 0.105933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.244984 2 C 0.117067 3 C 0.013782 4 C -0.016713 5 C 0.013786 6 C 0.117062 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.506361 2 C 0.375998 3 C 0.102142 4 C 0.122811 5 C 0.102134 6 C 0.375988 7 H 0.103187 8 H -0.055721 9 H -0.117797 10 H -0.059091 11 H -0.043433 12 H -0.067825 13 H -0.055996 14 H -0.059097 15 H -0.043424 16 H -0.055722 17 H -0.117793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.403174 2 C 0.202480 3 C -0.000382 4 C -0.001010 5 C -0.000387 6 C 0.202473 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5626 Y= 0.0000 Z= 0.8120 Tot= 0.9878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7311 YY= -37.8971 ZZ= -40.5922 XY= 0.0002 XZ= -1.4092 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6757 YY= 0.5097 ZZ= -2.1854 XY= 0.0002 XZ= -1.4092 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7381 YYY= -0.0012 ZZZ= 0.0259 XYY= -3.0670 XXY= -0.0007 XXZ= 1.1116 XZZ= 1.4236 YZZ= 0.0004 YYZ= -0.9310 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.5777 YYYY= -337.5258 ZZZZ= -93.3902 XXXY= 0.0034 XXXZ= -2.4906 YYYX= 0.0015 YYYZ= 0.0011 ZZZX= -1.9537 ZZZY= -0.0002 XXYY= -109.9302 XXZZ= -74.9216 YYZZ= -73.3870 XXYZ= -0.0012 YYXZ= 3.1185 ZZXY= -0.0003 N-N= 2.583956863961D+02 E-N=-1.100013639684D+03 KE= 2.494044657508D+02 Exact polarizability: 59.937 0.000 62.364 0.001 0.000 52.055 Approx polarizability: 77.774 0.000 79.975 1.438 0.000 78.211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000665751 0.000003360 0.000346533 2 6 -0.000493919 -0.000261751 0.000034501 3 6 -0.000107711 -0.000097225 -0.000036353 4 6 -0.000257423 0.000000294 -0.000109144 5 6 -0.000097093 0.000090711 -0.000029001 6 6 -0.000502828 0.000262137 0.000029409 7 1 0.000041774 0.000000163 -0.000329057 8 1 0.000099478 -0.000157988 0.000079277 9 1 0.000056809 0.000082639 -0.000033591 10 1 0.000041439 0.000149456 0.000073606 11 1 0.000007990 -0.000051121 -0.000063694 12 1 0.000416324 0.000001974 -0.000122348 13 1 -0.000075737 -0.000001618 0.000103111 14 1 0.000045330 -0.000148167 0.000073047 15 1 0.000009316 0.000052083 -0.000064576 16 1 0.000097522 0.000159008 0.000080373 17 1 0.000052979 -0.000083957 -0.000032093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665751 RMS 0.000188395 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 258.3956863961 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) = -251.904301479 A.U. after 9 cycles Convg = 0.2088D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. Inv2: IOpt= 1 Iter= 1 AM= 5.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31230 -10.20091 -10.20090 -10.17170 -10.17131 Alpha occ. eigenvalues -- -10.17125 -0.90113 -0.77381 -0.74191 -0.62711 Alpha occ. eigenvalues -- -0.61060 -0.54301 -0.50351 -0.44518 -0.44291 Alpha occ. eigenvalues -- -0.41441 -0.39883 -0.38970 -0.37504 -0.33902 Alpha occ. eigenvalues -- -0.31912 -0.30512 -0.30364 -0.21698 Alpha virt. eigenvalues -- 0.08171 0.11866 0.12844 0.13661 0.15670 Alpha virt. eigenvalues -- 0.16971 0.17203 0.18434 0.18731 0.18890 Alpha virt. eigenvalues -- 0.19127 0.22894 0.24158 0.25292 0.26579 Alpha virt. eigenvalues -- 0.28378 0.28923 0.52622 0.53496 0.55587 Alpha virt. eigenvalues -- 0.55874 0.57005 0.59221 0.59336 0.64492 Alpha virt. eigenvalues -- 0.66276 0.67322 0.72058 0.73445 0.79620 Alpha virt. eigenvalues -- 0.81588 0.83586 0.84172 0.85454 0.85670 Alpha virt. eigenvalues -- 0.89137 0.89870 0.91194 0.92872 0.94280 Alpha virt. eigenvalues -- 0.95348 0.97287 0.97561 0.99075 1.02246 Alpha virt. eigenvalues -- 1.20845 1.21187 1.29376 1.37851 1.40933 Alpha virt. eigenvalues -- 1.43120 1.54056 1.60430 1.65975 1.72076 Alpha virt. eigenvalues -- 1.74221 1.76400 1.79261 1.90756 1.92468 Alpha virt. eigenvalues -- 1.94696 1.99846 2.00620 2.03141 2.04136 Alpha virt. eigenvalues -- 2.09529 2.15689 2.18349 2.27908 2.28648 Alpha virt. eigenvalues -- 2.36877 2.37248 2.40268 2.41716 2.42927 Alpha virt. eigenvalues -- 2.44712 2.61218 2.64923 2.68951 2.74242 Alpha virt. eigenvalues -- 2.74316 2.81089 3.92557 4.17412 4.23365 Alpha virt. eigenvalues -- 4.42097 4.54436 4.56080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.887640 0.322259 -0.053104 -0.011723 -0.053116 0.322263 2 C 0.322259 4.908901 0.383345 -0.040621 -0.015754 -0.045889 3 C -0.053104 0.383345 5.004077 0.387012 -0.041486 -0.015754 4 C -0.011723 -0.040621 0.387012 4.999971 0.387015 -0.040622 5 C -0.053116 -0.015754 -0.041486 0.387015 5.004085 0.383349 6 C 0.322263 -0.045889 -0.015754 -0.040622 0.383349 4.908903 7 H 0.302528 -0.036706 0.005967 0.000355 0.005967 -0.036706 8 H -0.037997 0.372967 -0.026773 0.004841 0.000056 0.005716 9 H -0.054433 0.353535 -0.051554 -0.010379 -0.000502 -0.007413 10 H 0.004035 -0.033553 0.364165 -0.033822 0.004969 0.000089 11 H 0.002746 -0.038283 0.367615 -0.040512 -0.004275 -0.000681 12 H -0.000101 0.004746 -0.032786 0.375517 -0.032787 0.004746 13 H -0.000927 -0.004351 -0.041893 0.368507 -0.041892 -0.004354 14 H 0.004036 0.000089 0.004969 -0.033821 0.364162 -0.033556 15 H 0.002746 -0.000681 -0.004275 -0.040511 0.367614 -0.038285 16 H -0.037995 0.005716 0.000056 0.004842 -0.026775 0.372966 17 H -0.054432 -0.007413 -0.000502 -0.010384 -0.051559 0.353534 7 8 9 10 11 12 1 N 0.302528 -0.037997 -0.054433 0.004035 0.002746 -0.000101 2 C -0.036706 0.372967 0.353535 -0.033553 -0.038283 0.004746 3 C 0.005967 -0.026773 -0.051554 0.364165 0.367615 -0.032786 4 C 0.000355 0.004841 -0.010379 -0.033822 -0.040512 0.375517 5 C 0.005967 0.000056 -0.000502 0.004969 -0.004275 -0.032787 6 C -0.036706 0.005716 -0.007413 0.000089 -0.000681 0.004746 7 H 0.489688 -0.004000 -0.004097 -0.000225 -0.000151 0.000021 8 H -0.004000 0.612500 -0.047010 -0.001955 -0.005782 -0.000150 9 H -0.004097 -0.047010 0.690898 -0.000423 0.007019 -0.000137 10 H -0.000225 -0.001955 -0.000423 0.604960 -0.033117 -0.002415 11 H -0.000151 -0.005782 0.007019 -0.033117 0.597379 -0.004664 12 H 0.000021 -0.000150 -0.000137 -0.002415 -0.004664 0.590237 13 H -0.000068 -0.000085 0.006316 -0.004149 0.006041 -0.036662 14 H -0.000226 0.000011 0.000072 -0.000144 0.000006 -0.002416 15 H -0.000151 -0.000046 0.000325 0.000006 0.005075 -0.004663 16 H -0.004001 -0.000226 -0.000228 0.000011 -0.000046 -0.000150 17 H -0.004096 -0.000228 0.014279 0.000072 0.000325 -0.000137 13 14 15 16 17 1 N -0.000927 0.004036 0.002746 -0.037995 -0.054432 2 C -0.004351 0.000089 -0.000681 0.005716 -0.007413 3 C -0.041893 0.004969 -0.004275 0.000056 -0.000502 4 C 0.368507 -0.033821 -0.040511 0.004842 -0.010384 5 C -0.041892 0.364162 0.367614 -0.026775 -0.051559 6 C -0.004354 -0.033556 -0.038285 0.372966 0.353534 7 H -0.000068 -0.000226 -0.000151 -0.004001 -0.004096 8 H -0.000085 0.000011 -0.000046 -0.000226 -0.000228 9 H 0.006316 0.000072 0.000325 -0.000228 0.014279 10 H -0.004149 -0.000144 0.000006 0.000011 0.000072 11 H 0.006041 0.000006 0.005075 -0.000046 0.000325 12 H -0.036662 -0.002416 -0.004663 -0.000150 -0.000137 13 H 0.617649 -0.004148 0.006040 -0.000085 0.006318 14 H -0.004148 0.604965 -0.033115 -0.001957 -0.000421 15 H 0.006040 -0.033115 0.597373 -0.005780 0.007020 16 H -0.000085 -0.001957 -0.005780 0.612500 -0.047007 17 H 0.006318 -0.000421 0.007020 -0.047007 0.690894 Mulliken atomic charges: 1 1 N -0.544424 2 C -0.128305 3 C -0.249078 4 C -0.265666 5 C -0.249070 6 C -0.128305 7 H 0.285901 8 H 0.128161 9 H 0.103736 10 H 0.131497 11 H 0.141307 12 H 0.141803 13 H 0.127743 14 H 0.131494 15 H 0.141308 16 H 0.128160 17 H 0.103737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.258523 2 C 0.103592 3 C 0.023726 4 C 0.003880 5 C 0.023732 6 C 0.103592 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.501166 2 C 0.379449 3 C 0.099353 4 C 0.116625 5 C 0.099343 6 C 0.379438 7 H 0.084146 8 H -0.065727 9 H -0.119875 10 H -0.050937 11 H -0.041409 12 H -0.049430 13 H -0.051877 14 H -0.050939 15 H -0.041401 16 H -0.065724 17 H -0.119867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.417020 2 C 0.193847 3 C 0.007007 4 C 0.015317 5 C 0.007003 6 C 0.193846 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0131 Y= 0.0000 Z= 0.8120 Tot= 0.8121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6456 YY= -37.9156 ZZ= -40.5673 XY= 0.0002 XZ= -1.4154 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7305 YY= 0.4606 ZZ= -2.1912 XY= 0.0002 XZ= -1.4154 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3078 YYY= -0.0012 ZZZ= -0.0160 XYY= -1.8476 XXY= -0.0007 XXZ= 1.0851 XZZ= 1.8390 YZZ= 0.0004 YYZ= -0.8436 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.3491 YYYY= -337.5831 ZZZZ= -93.2553 XXXY= 0.0035 XXXZ= -2.6439 YYYX= 0.0015 YYYZ= 0.0011 ZZZX= -1.8746 ZZZY= -0.0002 XXYY= -109.9667 XXZZ= -74.7822 YYZZ= -73.3829 XXYZ= -0.0012 YYXZ= 3.1062 ZZXY= -0.0002 N-N= 2.583956863961D+02 E-N=-1.100029095063D+03 KE= 2.494069915176D+02 Exact polarizability: 59.923 0.000 62.301 0.014 0.000 51.971 Approx polarizability: 77.718 0.000 79.851 1.398 0.000 78.053 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000542416 0.000003513 -0.000405065 2 6 0.000498480 0.000114892 0.000074283 3 6 0.000092595 -0.000008543 0.000033057 4 6 0.000165681 0.000000278 0.000041639 5 6 0.000103146 0.000001962 0.000040466 6 6 0.000489820 -0.000114688 0.000069424 7 1 -0.000074327 0.000000139 0.000364797 8 1 -0.000137612 0.000137750 -0.000118963 9 1 -0.000058012 -0.000045870 0.000031420 10 1 -0.000068753 -0.000143494 -0.000085984 11 1 0.000030108 0.000057592 0.000029596 12 1 -0.000359677 0.000001902 0.000142214 13 1 0.000095749 -0.000001584 -0.000073868 14 1 -0.000064998 0.000144942 -0.000086601 15 1 0.000031537 -0.000056667 0.000028682 16 1 -0.000139420 -0.000136705 -0.000117787 17 1 -0.000061901 0.000044581 0.000032689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542416 RMS 0.000173228 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 258.3956863961 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) = -251.904510041 A.U. after 8 cycles Convg = 0.6122D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. Inv2: IOpt= 1 Iter= 1 AM= 3.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30947 -10.20214 -10.19650 -10.17599 -10.17509 Alpha occ. eigenvalues -- -10.17014 -0.89903 -0.77548 -0.74166 -0.62742 Alpha occ. eigenvalues -- -0.61083 -0.54378 -0.50226 -0.44630 -0.44171 Alpha occ. eigenvalues -- -0.41495 -0.40000 -0.38944 -0.37521 -0.33950 Alpha occ. eigenvalues -- -0.32129 -0.30604 -0.30421 -0.21450 Alpha virt. eigenvalues -- 0.08366 0.11800 0.12809 0.13690 0.15705 Alpha virt. eigenvalues -- 0.16718 0.17339 0.18368 0.18515 0.18765 Alpha virt. eigenvalues -- 0.19120 0.22905 0.24128 0.25182 0.26500 Alpha virt. eigenvalues -- 0.28365 0.28940 0.52546 0.53404 0.55515 Alpha virt. eigenvalues -- 0.55782 0.56937 0.59296 0.59449 0.64401 Alpha virt. eigenvalues -- 0.66080 0.67412 0.72042 0.73284 0.79775 Alpha virt. eigenvalues -- 0.81673 0.83556 0.84341 0.85301 0.85623 Alpha virt. eigenvalues -- 0.88938 0.89854 0.91311 0.92719 0.94434 Alpha virt. eigenvalues -- 0.95294 0.96907 0.97660 0.99160 1.02188 Alpha virt. eigenvalues -- 1.20896 1.21190 1.29380 1.37847 1.40900 Alpha virt. eigenvalues -- 1.43136 1.54149 1.60442 1.65875 1.72017 Alpha virt. eigenvalues -- 1.74222 1.76368 1.79249 1.90713 1.92428 Alpha virt. eigenvalues -- 1.94656 1.99892 2.00580 2.03040 2.04101 Alpha virt. eigenvalues -- 2.09526 2.15705 2.18358 2.27985 2.28608 Alpha virt. eigenvalues -- 2.36695 2.37258 2.40084 2.41689 2.43036 Alpha virt. eigenvalues -- 2.44821 2.61097 2.64927 2.69001 2.74077 Alpha virt. eigenvalues -- 2.74411 2.81256 3.92824 4.17206 4.23379 Alpha virt. eigenvalues -- 4.42182 4.54383 4.55885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.882617 0.325135 -0.053761 -0.011897 -0.053020 0.321217 2 C 0.325135 4.903916 0.383579 -0.040374 -0.015668 -0.045911 3 C -0.053761 0.383579 5.011806 0.386683 -0.041556 -0.015784 4 C -0.011897 -0.040374 0.386683 5.005282 0.387021 -0.040625 5 C -0.053020 -0.015668 -0.041556 0.387021 5.001958 0.383714 6 C 0.321217 -0.045911 -0.015784 -0.040625 0.383714 4.904532 7 H 0.304910 -0.036210 0.005929 0.000356 0.005907 -0.036088 8 H -0.037972 0.372206 -0.027207 0.004883 0.000052 0.005722 9 H -0.053971 0.351816 -0.052547 -0.010720 -0.000507 -0.007140 10 H 0.004128 -0.033892 0.359762 -0.034711 0.005019 0.000076 11 H 0.003101 -0.037661 0.365973 -0.040671 -0.004109 -0.000703 12 H -0.000108 0.004780 -0.033665 0.372980 -0.032879 0.004772 13 H -0.000943 -0.004334 -0.042090 0.367316 -0.041211 -0.004119 14 H 0.003993 0.000077 0.004976 -0.034158 0.365392 -0.032791 15 H 0.002828 -0.000678 -0.004403 -0.041295 0.367887 -0.037766 16 H -0.037122 0.005677 0.000065 0.004803 -0.026412 0.376453 17 H -0.054226 -0.007934 -0.000439 -0.010686 -0.051819 0.355496 7 8 9 10 11 12 1 N 0.304910 -0.037972 -0.053971 0.004128 0.003101 -0.000108 2 C -0.036210 0.372206 0.351816 -0.033892 -0.037661 0.004780 3 C 0.005929 -0.027207 -0.052547 0.359762 0.365973 -0.033665 4 C 0.000356 0.004883 -0.010720 -0.034711 -0.040671 0.372980 5 C 0.005907 0.000052 -0.000507 0.005019 -0.004109 -0.032879 6 C -0.036088 0.005722 -0.007140 0.000076 -0.000703 0.004772 7 H 0.478576 -0.003970 -0.004021 -0.000226 -0.000148 0.000021 8 H -0.003970 0.617568 -0.047586 -0.001978 -0.005893 -0.000155 9 H -0.004021 -0.047586 0.694463 -0.000255 0.007132 -0.000137 10 H -0.000226 -0.001978 -0.000255 0.625115 -0.034524 -0.002440 11 H -0.000148 -0.005893 0.007132 -0.034524 0.602126 -0.004747 12 H 0.000021 -0.000155 -0.000137 -0.002440 -0.004747 0.604869 13 H -0.000068 -0.000087 0.006400 -0.004199 0.006131 -0.037870 14 H -0.000218 0.000010 0.000074 -0.000146 0.000008 -0.002423 15 H -0.000144 -0.000047 0.000329 0.000011 0.005096 -0.004694 16 H -0.003921 -0.000219 -0.000232 0.000010 -0.000048 -0.000149 17 H -0.003884 -0.000227 0.014322 0.000077 0.000328 -0.000135 13 14 15 16 17 1 N -0.000943 0.003993 0.002828 -0.037122 -0.054226 2 C -0.004334 0.000077 -0.000678 0.005677 -0.007934 3 C -0.042090 0.004976 -0.004403 0.000065 -0.000439 4 C 0.367316 -0.034158 -0.041295 0.004803 -0.010686 5 C -0.041211 0.365392 0.367887 -0.026412 -0.051819 6 C -0.004119 -0.032791 -0.037766 0.376453 0.355496 7 H -0.000068 -0.000218 -0.000144 -0.003921 -0.003884 8 H -0.000087 0.000010 -0.000047 -0.000219 -0.000227 9 H 0.006400 0.000074 0.000329 -0.000232 0.014322 10 H -0.004199 -0.000146 0.000011 0.000010 0.000077 11 H 0.006131 0.000008 0.005096 -0.000048 0.000328 12 H -0.037870 -0.002423 -0.004694 -0.000149 -0.000135 13 H 0.621038 -0.004124 0.006066 -0.000087 0.006362 14 H -0.004124 0.598628 -0.032559 -0.001964 -0.000404 15 H 0.006066 -0.032559 0.595932 -0.005672 0.006949 16 H -0.000087 -0.001964 -0.005672 0.592208 -0.045030 17 H 0.006362 -0.000404 0.006949 -0.045030 0.684174 Mulliken atomic charges: 1 1 N -0.544908 2 C -0.124525 3 C -0.247322 4 C -0.264187 5 C -0.249769 6 C -0.131055 7 H 0.293200 8 H 0.124899 9 H 0.102580 10 H 0.118173 11 H 0.138608 12 H 0.131979 13 H 0.125820 14 H 0.135630 15 H 0.142160 16 H 0.141639 17 H 0.107077 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.251708 2 C 0.102953 3 C 0.009459 4 C -0.006387 5 C 0.028022 6 C 0.117661 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.503833 2 C 0.381417 3 C 0.103605 4 C 0.119648 5 C 0.097961 6 C 0.374090 7 H 0.093761 8 H -0.068550 9 H -0.121921 10 H -0.063085 11 H -0.044459 12 H -0.058563 13 H -0.053933 14 H -0.047025 15 H -0.040380 16 H -0.052946 17 H -0.115787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.410072 2 C 0.190946 3 C -0.003939 4 C 0.007152 5 C 0.010556 6 C 0.205356 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2748 Y= -0.2994 Z= 0.8119 Tot= 0.9079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6863 YY= -37.9084 ZZ= -40.5799 XY= -0.0049 XZ= -1.4125 YZ= -0.0106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7053 YY= 0.4831 ZZ= -2.1884 XY= -0.0049 XZ= -1.4125 YZ= -0.0106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0229 YYY= -1.8428 ZZZ= 0.0044 XYY= -2.4575 XXY= -0.6125 XXZ= 1.0978 XZZ= 1.6315 YZZ= -0.2538 YYZ= -0.8877 XYZ= -0.0357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9348 YYYY= -337.5766 ZZZZ= -93.3237 XXXY= -0.0114 XXXZ= -2.5691 YYYX= -0.0674 YYYZ= -0.0444 ZZZX= -1.9140 ZZZY= -0.0417 XXYY= -109.9523 XXZZ= -74.8507 YYZZ= -73.3870 XXYZ= -0.0127 YYXZ= 3.1113 ZZXY= 0.0049 N-N= 2.583956863961D+02 E-N=-1.100021356522D+03 KE= 2.494057284900D+02 Exact polarizability: 59.925 0.031 62.337 0.008 0.051 52.013 Approx polarizability: 77.736 0.076 79.922 1.420 0.117 78.133 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049434 0.001126550 -0.000026928 2 6 -0.000316243 -0.000906941 -0.000117941 3 6 0.000003499 -0.000269031 0.000025152 4 6 -0.000031041 -0.000164162 -0.000035669 5 6 -0.000026869 -0.000161151 -0.000023343 6 6 0.000326744 -0.000752774 0.000220841 7 1 0.000003259 -0.000113990 0.000014874 8 1 -0.000210560 0.000264639 -0.000120177 9 1 0.000111302 0.000114015 0.000204096 10 1 0.000119141 0.000314923 0.000138263 11 1 -0.000031006 -0.000055872 -0.000099543 12 1 0.000010213 0.000006935 0.000011999 13 1 0.000006323 0.000038085 0.000014196 14 1 -0.000142900 0.000287009 -0.000148501 15 1 0.000072496 -0.000065364 0.000063873 16 1 0.000173257 0.000266478 0.000079762 17 1 -0.000117048 0.000070649 -0.000200955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126550 RMS 0.000270180 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 258.3956863961 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) = -251.904510054 A.U. after 8 cycles Convg = 0.6118D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. Inv2: IOpt= 1 Iter= 1 AM= 3.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30947 -10.20213 -10.19650 -10.17599 -10.17509 Alpha occ. eigenvalues -- -10.17014 -0.89903 -0.77548 -0.74166 -0.62742 Alpha occ. eigenvalues -- -0.61083 -0.54378 -0.50226 -0.44630 -0.44171 Alpha occ. eigenvalues -- -0.41495 -0.40000 -0.38944 -0.37521 -0.33950 Alpha occ. eigenvalues -- -0.32129 -0.30604 -0.30421 -0.21450 Alpha virt. eigenvalues -- 0.08366 0.11800 0.12809 0.13690 0.15705 Alpha virt. eigenvalues -- 0.16718 0.17338 0.18368 0.18514 0.18766 Alpha virt. eigenvalues -- 0.19121 0.22905 0.24128 0.25182 0.26500 Alpha virt. eigenvalues -- 0.28365 0.28940 0.52546 0.53404 0.55515 Alpha virt. eigenvalues -- 0.55782 0.56937 0.59296 0.59449 0.64401 Alpha virt. eigenvalues -- 0.66080 0.67412 0.72042 0.73284 0.79775 Alpha virt. eigenvalues -- 0.81673 0.83556 0.84341 0.85300 0.85623 Alpha virt. eigenvalues -- 0.88938 0.89854 0.91311 0.92719 0.94434 Alpha virt. eigenvalues -- 0.95294 0.96907 0.97660 0.99160 1.02188 Alpha virt. eigenvalues -- 1.20896 1.21190 1.29380 1.37847 1.40900 Alpha virt. eigenvalues -- 1.43136 1.54149 1.60442 1.65875 1.72017 Alpha virt. eigenvalues -- 1.74222 1.76368 1.79249 1.90713 1.92428 Alpha virt. eigenvalues -- 1.94656 1.99892 2.00580 2.03039 2.04101 Alpha virt. eigenvalues -- 2.09526 2.15705 2.18358 2.27985 2.28608 Alpha virt. eigenvalues -- 2.36695 2.37258 2.40084 2.41689 2.43035 Alpha virt. eigenvalues -- 2.44821 2.61097 2.64927 2.69001 2.74078 Alpha virt. eigenvalues -- 2.74411 2.81256 3.92824 4.17206 4.23379 Alpha virt. eigenvalues -- 4.42182 4.54383 4.55885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.882619 0.321211 -0.053008 -0.011897 -0.053772 0.325139 2 C 0.321211 4.904532 0.383711 -0.040624 -0.015784 -0.045911 3 C -0.053008 0.383711 5.001948 0.387019 -0.041556 -0.015668 4 C -0.011897 -0.040624 0.387019 5.005281 0.386686 -0.040375 5 C -0.053772 -0.015784 -0.041556 0.386686 5.011814 0.383583 6 C 0.325139 -0.045911 -0.015668 -0.040375 0.383583 4.903919 7 H 0.304909 -0.036088 0.005906 0.000356 0.005930 -0.036211 8 H -0.037124 0.376454 -0.026410 0.004803 0.000065 0.005677 9 H -0.054227 0.355497 -0.051814 -0.010682 -0.000439 -0.007935 10 H 0.003992 -0.032787 0.365396 -0.034158 0.004976 0.000077 11 H 0.002827 -0.037764 0.367888 -0.041296 -0.004402 -0.000678 12 H -0.000108 0.004771 -0.032877 0.372980 -0.033666 0.004780 13 H -0.000943 -0.004117 -0.041213 0.367316 -0.042089 -0.004337 14 H 0.004129 0.000076 0.005019 -0.034710 0.359758 -0.033895 15 H 0.003102 -0.000703 -0.004109 -0.040669 0.365972 -0.037662 16 H -0.037970 0.005722 0.000052 0.004884 -0.027208 0.372204 17 H -0.053970 -0.007139 -0.000507 -0.010724 -0.052552 0.351816 7 8 9 10 11 12 1 N 0.304909 -0.037124 -0.054227 0.003992 0.002827 -0.000108 2 C -0.036088 0.376454 0.355497 -0.032787 -0.037764 0.004771 3 C 0.005906 -0.026410 -0.051814 0.365396 0.367888 -0.032877 4 C 0.000356 0.004803 -0.010682 -0.034158 -0.041296 0.372980 5 C 0.005930 0.000065 -0.000439 0.004976 -0.004402 -0.033666 6 C -0.036211 0.005677 -0.007935 0.000077 -0.000678 0.004780 7 H 0.478578 -0.003920 -0.003885 -0.000218 -0.000144 0.000021 8 H -0.003920 0.592209 -0.045033 -0.001962 -0.005674 -0.000149 9 H -0.003885 -0.045033 0.684174 -0.000407 0.006949 -0.000135 10 H -0.000218 -0.001962 -0.000407 0.598618 -0.032561 -0.002422 11 H -0.000144 -0.005674 0.006949 -0.032561 0.595938 -0.004695 12 H 0.000021 -0.000149 -0.000135 -0.002422 -0.004695 0.604866 13 H -0.000068 -0.000087 0.006359 -0.004125 0.006066 -0.037870 14 H -0.000226 0.000010 0.000077 -0.000146 0.000011 -0.002441 15 H -0.000147 -0.000048 0.000328 0.000008 0.005096 -0.004745 16 H -0.003971 -0.000219 -0.000227 0.000010 -0.000047 -0.000155 17 H -0.004020 -0.000232 0.014322 0.000074 0.000329 -0.000137 13 14 15 16 17 1 N -0.000943 0.004129 0.003102 -0.037970 -0.053970 2 C -0.004117 0.000076 -0.000703 0.005722 -0.007139 3 C -0.041213 0.005019 -0.004109 0.000052 -0.000507 4 C 0.367316 -0.034710 -0.040669 0.004884 -0.010724 5 C -0.042089 0.359758 0.365972 -0.027208 -0.052552 6 C -0.004337 -0.033895 -0.037662 0.372204 0.351816 7 H -0.000068 -0.000226 -0.000147 -0.003971 -0.004020 8 H -0.000087 0.000010 -0.000048 -0.000219 -0.000232 9 H 0.006359 0.000077 0.000328 -0.000227 0.014322 10 H -0.004125 -0.000146 0.000008 0.000010 0.000074 11 H 0.006066 0.000011 0.005096 -0.000047 0.000329 12 H -0.037870 -0.002441 -0.004745 -0.000155 -0.000137 13 H 0.621038 -0.004198 0.006131 -0.000087 0.006403 14 H -0.004198 0.625123 -0.034523 -0.001980 -0.000253 15 H 0.006131 -0.034523 0.602118 -0.005891 0.007132 16 H -0.000087 -0.001980 -0.005891 0.617572 -0.047583 17 H 0.006403 -0.000253 0.007132 -0.047583 0.694461 Mulliken atomic charges: 1 1 N -0.544909 2 C -0.131057 3 C -0.249776 4 C -0.264187 5 C -0.247314 6 C -0.124524 7 H 0.293198 8 H 0.141641 9 H 0.107078 10 H 0.135636 11 H 0.142159 12 H 0.131981 13 H 0.125820 14 H 0.118169 15 H 0.138611 16 H 0.124894 17 H 0.102580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.251711 2 C 0.117663 3 C 0.028018 4 C -0.006385 5 C 0.009466 6 C 0.102949 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.503833 2 C 0.374101 3 C 0.097970 4 C 0.119647 5 C 0.103596 6 C 0.381406 7 H 0.093759 8 H -0.052948 9 H -0.115792 10 H -0.047020 11 H -0.040388 12 H -0.058561 13 H -0.053932 14 H -0.063088 15 H -0.044450 16 H -0.068550 17 H -0.121915 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.410074 2 C 0.205360 3 C 0.010562 4 C 0.007154 5 C -0.003943 6 C 0.190941 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2748 Y= 0.2994 Z= 0.8119 Tot= 0.9079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6863 YY= -37.9084 ZZ= -40.5799 XY= 0.0052 XZ= -1.4125 YZ= 0.0101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7053 YY= 0.4831 ZZ= -2.1884 XY= 0.0052 XZ= -1.4125 YZ= 0.0101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0229 YYY= 1.8403 ZZZ= 0.0044 XYY= -2.4575 XXY= 0.6111 XXZ= 1.0978 XZZ= 1.6315 YZZ= 0.2546 YYZ= -0.8877 XYZ= 0.0365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9347 YYYY= -337.5767 ZZZZ= -93.3237 XXXY= 0.0183 XXXZ= -2.5690 YYYX= 0.0704 YYYZ= 0.0465 ZZZX= -1.9140 ZZZY= 0.0413 XXYY= -109.9523 XXZZ= -74.8507 YYZZ= -73.3869 XXYZ= 0.0103 YYXZ= 3.1114 ZZXY= -0.0054 N-N= 2.583956863961D+02 E-N=-1.100021359428D+03 KE= 2.494057288322D+02 Exact polarizability: 59.925 -0.032 62.337 0.008 -0.051 52.013 Approx polarizability: 77.736 -0.076 79.922 1.420 -0.116 78.133 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000049545 -0.001119682 -0.000027037 2 6 0.000335445 0.000753244 0.000225842 3 6 -0.000037482 0.000154580 -0.000030743 4 6 -0.000031048 0.000164740 -0.000035674 5 6 0.000014058 0.000262493 0.000032517 6 6 -0.000325107 0.000907076 -0.000122890 7 1 0.000003232 0.000114293 0.000014988 8 1 0.000175169 -0.000265349 0.000078638 9 1 -0.000113160 -0.000072019 -0.000202381 10 1 -0.000146652 -0.000285660 -0.000147952 11 1 0.000071095 0.000066326 0.000064816 12 1 0.000010122 -0.000003059 0.000012030 13 1 0.000006354 -0.000041288 0.000014206 14 1 0.000123031 -0.000313527 0.000137632 15 1 -0.000029651 0.000056802 -0.000100396 16 1 -0.000212418 -0.000263716 -0.000119030 17 1 0.000107466 -0.000115254 0.000205435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119682 RMS 0.000270075 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 258.3956863961 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) = -251.903887983 A.U. after 8 cycles Convg = 0.6817D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30957 -10.19998 -10.19997 -10.17567 -10.17269 Alpha occ. eigenvalues -- -10.17267 -0.89926 -0.77550 -0.74187 -0.62786 Alpha occ. eigenvalues -- -0.61083 -0.54406 -0.50241 -0.44585 -0.44264 Alpha occ. eigenvalues -- -0.41559 -0.40000 -0.38958 -0.37534 -0.33937 Alpha occ. eigenvalues -- -0.32152 -0.30612 -0.30454 -0.21454 Alpha virt. eigenvalues -- 0.08323 0.11916 0.12670 0.13630 0.15672 Alpha virt. eigenvalues -- 0.16676 0.17319 0.18174 0.18560 0.18817 Alpha virt. eigenvalues -- 0.19109 0.22878 0.24131 0.25160 0.26447 Alpha virt. eigenvalues -- 0.28349 0.28880 0.52545 0.53376 0.55519 Alpha virt. eigenvalues -- 0.55770 0.56946 0.59247 0.59358 0.64417 Alpha virt. eigenvalues -- 0.66079 0.67411 0.72053 0.73263 0.79796 Alpha virt. eigenvalues -- 0.81696 0.83480 0.84367 0.85255 0.85570 Alpha virt. eigenvalues -- 0.89053 0.89708 0.91241 0.92613 0.94456 Alpha virt. eigenvalues -- 0.95440 0.96895 0.97575 0.99122 1.02194 Alpha virt. eigenvalues -- 1.20912 1.21185 1.29352 1.37834 1.40891 Alpha virt. eigenvalues -- 1.43132 1.54133 1.60420 1.65852 1.72014 Alpha virt. eigenvalues -- 1.74207 1.76361 1.79227 1.90701 1.92414 Alpha virt. eigenvalues -- 1.94641 1.99876 2.00546 2.03020 2.04081 Alpha virt. eigenvalues -- 2.09507 2.15680 2.18319 2.27975 2.28608 Alpha virt. eigenvalues -- 2.36717 2.37214 2.40068 2.41684 2.43024 Alpha virt. eigenvalues -- 2.44796 2.61084 2.64912 2.68979 2.74083 Alpha virt. eigenvalues -- 2.74381 2.81234 3.92826 4.17203 4.23355 Alpha virt. eigenvalues -- 4.42127 4.54400 4.55847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.874568 0.324590 -0.053136 -0.011982 -0.053148 0.324595 2 C 0.324590 4.906363 0.383685 -0.040576 -0.015719 -0.045996 3 C -0.053136 0.383685 5.005300 0.386861 -0.041229 -0.015719 4 C -0.011982 -0.040576 0.386861 5.007250 0.386864 -0.040577 5 C -0.053148 -0.015719 -0.041229 0.386864 5.005308 0.383689 6 C 0.324595 -0.045996 -0.015719 -0.040577 0.383689 4.906365 7 H 0.304688 -0.036084 0.005905 0.000366 0.005906 -0.036085 8 H -0.037152 0.375312 -0.026379 0.004838 0.000044 0.005719 9 H -0.054597 0.349233 -0.052933 -0.010977 -0.000457 -0.008106 10 H 0.004082 -0.033807 0.361791 -0.034880 0.005006 0.000085 11 H 0.002842 -0.037150 0.369409 -0.040359 -0.004115 -0.000698 12 H -0.000113 0.004771 -0.032877 0.373821 -0.032879 0.004772 13 H -0.000948 -0.004393 -0.042212 0.364447 -0.042211 -0.004395 14 H 0.004083 0.000085 0.005006 -0.034879 0.361787 -0.033810 15 H 0.002843 -0.000698 -0.004115 -0.040358 0.369407 -0.037152 16 H -0.037150 0.005719 0.000044 0.004839 -0.026381 0.375310 17 H -0.054596 -0.008105 -0.000457 -0.010981 -0.052937 0.349232 7 8 9 10 11 12 1 N 0.304688 -0.037152 -0.054597 0.004082 0.002842 -0.000113 2 C -0.036084 0.375312 0.349233 -0.033807 -0.037150 0.004771 3 C 0.005905 -0.026379 -0.052933 0.361791 0.369409 -0.032877 4 C 0.000366 0.004838 -0.010977 -0.034880 -0.040359 0.373821 5 C 0.005906 0.000044 -0.000457 0.005006 -0.004115 -0.032879 6 C -0.036085 0.005719 -0.008106 0.000085 -0.000698 0.004772 7 H 0.479387 -0.003927 -0.004042 -0.000224 -0.000140 0.000021 8 H -0.003927 0.600583 -0.047100 -0.001976 -0.005717 -0.000149 9 H -0.004042 -0.047100 0.704977 -0.000263 0.007028 -0.000140 10 H -0.000224 -0.001976 -0.000263 0.615829 -0.032888 -0.002430 11 H -0.000140 -0.005717 0.007028 -0.032888 0.585759 -0.004666 12 H 0.000021 -0.000149 -0.000140 -0.002430 -0.004666 0.600898 13 H -0.000069 -0.000091 0.006613 -0.004193 0.006091 -0.038566 14 H -0.000225 0.000010 0.000077 -0.000149 0.000012 -0.002431 15 H -0.000140 -0.000046 0.000327 0.000012 0.004904 -0.004665 16 H -0.003928 -0.000216 -0.000237 0.000010 -0.000046 -0.000149 17 H -0.004041 -0.000237 0.014895 0.000077 0.000327 -0.000140 13 14 15 16 17 1 N -0.000948 0.004083 0.002843 -0.037150 -0.054596 2 C -0.004393 0.000085 -0.000698 0.005719 -0.008105 3 C -0.042212 0.005006 -0.004115 0.000044 -0.000457 4 C 0.364447 -0.034879 -0.040358 0.004839 -0.010981 5 C -0.042211 0.361787 0.369407 -0.026381 -0.052937 6 C -0.004395 -0.033810 -0.037152 0.375310 0.349232 7 H -0.000069 -0.000225 -0.000140 -0.003928 -0.004041 8 H -0.000091 0.000010 -0.000046 -0.000216 -0.000237 9 H 0.006613 0.000077 0.000327 -0.000237 0.014895 10 H -0.004193 -0.000149 0.000012 0.000010 0.000077 11 H 0.006091 0.000012 0.004904 -0.000046 0.000327 12 H -0.038566 -0.002431 -0.004665 -0.000149 -0.000140 13 H 0.634539 -0.004191 0.006091 -0.000091 0.006616 14 H -0.004191 0.615837 -0.032886 -0.001978 -0.000261 15 H 0.006091 -0.032886 0.585753 -0.005715 0.007028 16 H -0.000091 -0.001978 -0.005715 0.600586 -0.047097 17 H 0.006616 -0.000261 0.007028 -0.047097 0.704976 Mulliken atomic charges: 1 1 N -0.539471 2 C -0.127231 3 C -0.248943 4 C -0.263716 5 C -0.248935 6 C -0.127230 7 H 0.292630 8 H 0.136484 9 H 0.095701 10 H 0.123917 11 H 0.149407 12 H 0.134923 13 H 0.116963 14 H 0.123913 15 H 0.149409 16 H 0.136480 17 H 0.095700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.246841 2 C 0.104954 3 C 0.024381 4 C -0.011831 5 C 0.024387 6 C 0.104950 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.501691 2 C 0.380624 3 C 0.098729 4 C 0.121729 5 C 0.098720 6 C 0.380614 7 H 0.093517 8 H -0.058493 9 H -0.126686 10 H -0.056871 11 H -0.035376 12 H -0.056664 13 H -0.060736 14 H -0.056874 15 H -0.035367 16 H -0.058493 17 H -0.126681 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.408174 2 C 0.195445 3 C 0.006482 4 C 0.004329 5 C 0.006478 6 C 0.195440 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2749 Y= 0.0000 Z= 0.5619 Tot= 0.6256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6685 YY= -37.8976 ZZ= -40.6349 XY= 0.0002 XZ= -1.4533 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7319 YY= 0.5028 ZZ= -2.2346 XY= 0.0002 XZ= -1.4533 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0227 YYY= -0.0012 ZZZ= -0.7879 XYY= -2.5098 XXY= -0.0007 XXZ= 0.6991 XZZ= 1.7101 YZZ= 0.0004 YYZ= -1.3652 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.6954 YYYY= -337.5227 ZZZZ= -93.6391 XXXY= 0.0034 XXXZ= -2.7601 YYYX= 0.0015 YYYZ= 0.0010 ZZZX= -2.0706 ZZZY= -0.0002 XXYY= -109.9242 XXZZ= -74.9882 YYZZ= -73.3943 XXYZ= -0.0013 YYXZ= 3.0972 ZZXY= -0.0002 N-N= 2.583956863961D+02 E-N=-1.100011266951D+03 KE= 2.494055608061D+02 Exact polarizability: 59.917 0.000 62.383 0.049 0.000 52.101 Approx polarizability: 77.738 0.000 79.999 1.496 0.000 78.326 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000308339 0.000003482 0.001103942 2 6 -0.000118309 -0.000265493 -0.000775674 3 6 -0.000030088 -0.000117629 -0.000246249 4 6 0.000007182 0.000000302 -0.000351482 5 6 -0.000019537 0.000111065 -0.000238835 6 6 -0.000127205 0.000265751 -0.000780630 7 1 -0.000058956 0.000000140 -0.000460282 8 1 0.000037168 -0.000091716 -0.000058681 9 1 -0.000003610 0.000000388 0.000535733 10 1 0.000021841 0.000089649 -0.000050292 11 1 0.000010288 0.000018382 0.000282660 12 1 -0.000082973 0.000001923 -0.000048744 13 1 -0.000009363 -0.000001615 0.000378145 14 1 0.000025672 -0.000088242 -0.000050903 15 1 0.000011712 -0.000017471 0.000281750 16 1 0.000035248 0.000092725 -0.000057580 17 1 -0.000007408 -0.000001643 0.000537122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103942 RMS 0.000284114 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. 112 basis functions, 212 primitive gaussians, 112 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.3956863961 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 258.3956863961 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) = -251.905095262 A.U. after 8 cycles Convg = 0.6603D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 112 NOA= 24 NOB= 24 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. Inv2: IOpt= 1 Iter= 1 AM= 5.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 58.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30937 -10.19866 -10.19865 -10.17455 -10.17344 Alpha occ. eigenvalues -- -10.17341 -0.89877 -0.77531 -0.74154 -0.62699 Alpha occ. eigenvalues -- -0.61073 -0.54358 -0.50202 -0.44557 -0.44193 Alpha occ. eigenvalues -- -0.41419 -0.39984 -0.38940 -0.37510 -0.33931 Alpha occ. eigenvalues -- -0.32147 -0.30586 -0.30425 -0.21448 Alpha virt. eigenvalues -- 0.08447 0.11720 0.13006 0.13701 0.15798 Alpha virt. eigenvalues -- 0.16832 0.17353 0.18449 0.18592 0.18721 Alpha virt. eigenvalues -- 0.18971 0.22927 0.24112 0.25203 0.26558 Alpha virt. eigenvalues -- 0.28360 0.28979 0.52579 0.53430 0.55557 Alpha virt. eigenvalues -- 0.55773 0.56946 0.59329 0.59499 0.64419 Alpha virt. eigenvalues -- 0.66063 0.67404 0.72031 0.73284 0.79758 Alpha virt. eigenvalues -- 0.81661 0.83638 0.84383 0.85356 0.85614 Alpha virt. eigenvalues -- 0.88924 0.89886 0.91389 0.92830 0.94474 Alpha virt. eigenvalues -- 0.95158 0.96916 0.97685 0.99150 1.02183 Alpha virt. eigenvalues -- 1.20881 1.21191 1.29409 1.37860 1.40910 Alpha virt. eigenvalues -- 1.43142 1.54168 1.60463 1.65899 1.72019 Alpha virt. eigenvalues -- 1.74239 1.76379 1.79266 1.90728 1.92443 Alpha virt. eigenvalues -- 1.94677 1.99917 2.00606 2.03049 2.04122 Alpha virt. eigenvalues -- 2.09543 2.15734 2.18393 2.27999 2.28612 Alpha virt. eigenvalues -- 2.36730 2.37246 2.40109 2.41685 2.43045 Alpha virt. eigenvalues -- 2.44837 2.61111 2.64949 2.69013 2.74105 Alpha virt. eigenvalues -- 2.74410 2.81271 3.92823 4.17222 4.23393 Alpha virt. eigenvalues -- 4.42239 4.54417 4.55866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.890496 0.321861 -0.053632 -0.011810 -0.053643 0.321866 2 C 0.321861 4.901923 0.383634 -0.040414 -0.015730 -0.045772 3 C -0.053632 0.383634 5.008169 0.387048 -0.041881 -0.015730 4 C -0.011810 -0.040414 0.387048 5.003061 0.387050 -0.040415 5 C -0.053643 -0.015730 -0.041881 0.387050 5.008179 0.383638 6 C 0.321866 -0.045772 -0.015730 -0.040415 0.383638 4.901924 7 H 0.305145 -0.036213 0.005929 0.000346 0.005930 -0.036213 8 H -0.037953 0.373547 -0.027241 0.004848 0.000073 0.005681 9 H -0.053597 0.357862 -0.051416 -0.010430 -0.000486 -0.007002 10 H 0.004037 -0.032872 0.363601 -0.034002 0.004991 0.000068 11 H 0.003086 -0.038278 0.364250 -0.041609 -0.004407 -0.000683 12 H -0.000102 0.004778 -0.033667 0.372139 -0.033669 0.004779 13 H -0.000939 -0.004061 -0.041094 0.369990 -0.041093 -0.004064 14 H 0.004038 0.000068 0.004991 -0.034001 0.363596 -0.032875 15 H 0.003087 -0.000683 -0.004407 -0.041608 0.364248 -0.038280 16 H -0.037951 0.005681 0.000073 0.004849 -0.027242 0.373546 17 H -0.053596 -0.007002 -0.000486 -0.010434 -0.051421 0.357861 7 8 9 10 11 12 1 N 0.305145 -0.037953 -0.053597 0.004037 0.003086 -0.000102 2 C -0.036213 0.373547 0.357862 -0.032872 -0.038278 0.004778 3 C 0.005929 -0.027241 -0.051416 0.363601 0.364250 -0.033667 4 C 0.000346 0.004848 -0.010430 -0.034002 -0.041609 0.372139 5 C 0.005930 0.000073 -0.000486 0.004991 -0.004407 -0.033669 6 C -0.036213 0.005681 -0.007002 0.000068 -0.000683 0.004779 7 H 0.477756 -0.003964 -0.003864 -0.000220 -0.000152 0.000021 8 H -0.003964 0.608911 -0.045501 -0.001964 -0.005848 -0.000154 9 H -0.003864 -0.045501 0.673937 -0.000401 0.007049 -0.000131 10 H -0.000220 -0.001964 -0.000401 0.607592 -0.034187 -0.002432 11 H -0.000152 -0.005848 0.007049 -0.034187 0.612591 -0.004775 12 H 0.000021 -0.000154 -0.000131 -0.002432 -0.004775 0.608840 13 H -0.000066 -0.000083 0.006152 -0.004133 0.006103 -0.037169 14 H -0.000220 0.000010 0.000073 -0.000144 0.000007 -0.002433 15 H -0.000152 -0.000049 0.000329 0.000007 0.005294 -0.004773 16 H -0.003965 -0.000223 -0.000223 0.000010 -0.000048 -0.000154 17 H -0.003862 -0.000223 0.013765 0.000073 0.000329 -0.000131 13 14 15 16 17 1 N -0.000939 0.004038 0.003087 -0.037951 -0.053596 2 C -0.004061 0.000068 -0.000683 0.005681 -0.007002 3 C -0.041094 0.004991 -0.004407 0.000073 -0.000486 4 C 0.369990 -0.034001 -0.041608 0.004849 -0.010434 5 C -0.041093 0.363596 0.364248 -0.027242 -0.051421 6 C -0.004064 -0.032875 -0.038280 0.373546 0.357861 7 H -0.000066 -0.000220 -0.000152 -0.003965 -0.003862 8 H -0.000083 0.000010 -0.000049 -0.000223 -0.000223 9 H 0.006152 0.000073 0.000329 -0.000223 0.013765 10 H -0.004133 -0.000144 0.000007 0.000010 0.000073 11 H 0.006103 0.000007 0.005294 -0.000048 0.000329 12 H -0.037169 -0.002433 -0.004773 -0.000154 -0.000131 13 H 0.607813 -0.004132 0.006103 -0.000083 0.006155 14 H -0.004132 0.607602 -0.034185 -0.001966 -0.000399 15 H 0.006103 -0.034185 0.612584 -0.005846 0.007050 16 H -0.000083 -0.001966 -0.005846 0.608912 -0.045498 17 H 0.006155 -0.000399 0.007050 -0.045498 0.673937 Mulliken atomic charges: 1 1 N -0.550393 2 C -0.128330 3 C -0.248141 4 C -0.264605 5 C -0.248133 6 C -0.128329 7 H 0.293764 8 H 0.130133 9 H 0.113884 10 H 0.129976 11 H 0.131278 12 H 0.129034 13 H 0.134599 14 H 0.129970 15 H 0.131279 16 H 0.130130 17 H 0.113884 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256630 2 C 0.115687 3 C 0.013113 4 C -0.000972 5 C 0.013117 6 C 0.115685 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.506013 2 C 0.374875 3 C 0.102839 4 C 0.117630 5 C 0.102830 6 C 0.374864 7 H 0.094003 8 H -0.062924 9 H -0.111076 10 H -0.053144 11 H -0.049547 12 H -0.060469 13 H -0.047189 14 H -0.053149 15 H -0.049539 16 H -0.062922 17 H -0.111071 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.412009 2 C 0.200875 3 C 0.000148 4 C 0.009972 5 C 0.000143 6 C 0.200871 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.6212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2748 Y= 0.0000 Z= 1.0616 Tot= 1.0966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7032 YY= -37.9147 ZZ= -40.5284 XY= 0.0002 XZ= -1.3708 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6789 YY= 0.4674 ZZ= -2.1463 XY= 0.0002 XZ= -1.3708 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0237 YYY= -0.0012 ZZZ= 0.7952 XYY= -2.4049 XXY= -0.0007 XXZ= 1.4958 XZZ= 1.5518 YZZ= 0.0004 YYZ= -0.4097 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.1695 YYYY= -337.5781 ZZZZ= -93.0308 XXXY= 0.0034 XXXZ= -2.3765 YYYX= 0.0015 YYYZ= 0.0012 ZZZX= -1.7538 ZZZY= -0.0002 XXYY= -109.9662 XXZZ= -74.7181 YYZZ= -73.3831 XXYZ= -0.0011 YYXZ= 3.1308 ZZXY= -0.0002 N-N= 2.583956863961D+02 E-N=-1.100031385053D+03 KE= 2.494058181353D+02 Exact polarizability: 59.930 0.000 62.280 -0.034 0.000 51.929 Approx polarizability: 77.731 0.000 79.824 1.341 0.000 77.948 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000206494 0.000003388 -0.001154200 2 6 0.000127034 0.000114703 0.000854812 3 6 0.000007206 0.000010607 0.000272350 4 6 -0.000079907 0.000000275 0.000253232 5 6 0.000017830 -0.000017148 0.000279701 6 6 0.000118358 -0.000114368 0.000849816 7 1 0.000068651 0.000000165 0.000490326 8 1 -0.000065387 0.000067264 0.000019850 9 1 0.000001612 0.000039400 -0.000510982 10 1 -0.000056650 -0.000086688 0.000036599 11 1 0.000028932 -0.000009495 -0.000342753 12 1 0.000104261 0.000001951 0.000073003 13 1 0.000026678 -0.000001587 -0.000325562 14 1 -0.000052841 0.000088022 0.000036030 15 1 0.000030264 0.000010473 -0.000343639 16 1 -0.000067236 -0.000066211 0.000021021 17 1 -0.000002311 -0.000040754 -0.000509602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154200 RMS 0.000289686 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= 2.7674691857D-04 Isotropic polarizability= 58.09 Bohr**3. 1 2 3 1 0.599247D+02 2 -0.449896D-03 0.623326D+02 3 0.757125D-02 -0.297770D-04 0.520129D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 2.7402877746D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 10 D= 3.7517309681D-04 Max difference in off-diagonal hyperpolarizabilities= 3.7814719620D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.371815D+01 K= 2 block: 1 2 1 -0.690994D-02 2 0.166418D+02 0.211112D-02 K= 3 block: 1 2 3 1 -0.345835D+01 2 -0.344916D-02 0.271257D+02 3 0.221571D+02 0.876808D-02 0.456404D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0007 0.0009 14.2634 21.1920 23.7459 Low frequencies --- 248.9869 253.6507 402.9404 Diagonal vibrational polarizability: 4.1235990 2.0494388 5.5696909 Diagonal vibrational hyperpolarizability: -5.6424190 0.0015276 -15.0233202 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 -- 248.9834 253.6332 402.9404 Red. masses -- 1.9358 1.7815 1.6941 Frc consts -- 0.0707 0.0675 0.1621 IR Inten -- 1.3657 0.4561 1.3717 Raman Activ -- 0.0631 0.0959 0.4546 Depolar (P) -- 0.7500 0.7500 0.2952 Depolar (U) -- 0.8571 0.8571 0.4558 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 0.14 0.00 0.05 0.00 0.00 0.00 0.12 2 6 0.03 0.05 -0.06 0.05 -0.03 0.12 -0.02 0.09 -0.07 3 6 0.02 -0.05 -0.08 -0.03 -0.01 -0.12 0.02 0.06 0.06 4 6 -0.05 0.00 0.14 0.00 0.05 0.00 0.01 0.00 -0.07 5 6 0.02 0.05 -0.08 0.03 -0.01 0.12 0.02 -0.06 0.06 6 6 0.03 -0.05 -0.06 -0.05 -0.03 -0.12 -0.02 -0.09 -0.07 7 1 -0.01 0.00 0.33 0.00 0.05 0.00 0.00 0.00 0.12 8 1 0.04 0.00 -0.18 -0.02 0.03 0.35 0.01 -0.01 -0.33 9 1 0.07 0.24 -0.07 0.23 -0.22 0.14 -0.14 0.37 -0.09 10 1 0.03 0.02 -0.24 0.03 0.05 -0.32 0.01 -0.02 0.24 11 1 0.05 -0.26 -0.10 -0.21 -0.18 -0.13 0.12 0.24 0.07 12 1 0.05 0.00 0.42 0.00 0.01 0.00 -0.05 0.00 -0.23 13 1 -0.35 0.00 0.16 0.00 0.19 0.00 0.19 0.00 -0.09 14 1 0.03 -0.02 -0.25 -0.03 0.05 0.32 0.01 0.02 0.24 15 1 0.04 0.26 -0.10 0.21 -0.18 0.13 0.12 -0.24 0.07 16 1 0.04 0.00 -0.18 0.02 0.03 -0.35 0.01 0.01 -0.33 17 1 0.08 -0.24 -0.07 -0.23 -0.22 -0.14 -0.14 -0.37 -0.09 4 5 6 A A A Frequencies -- 437.2564 453.5997 550.7779 Red. masses -- 3.1813 2.9959 1.4013 Frc consts -- 0.3584 0.3632 0.2505 IR Inten -- 7.6905 0.9007 19.9284 Raman Activ -- 0.6151 1.1453 0.3928 Depolar (P) -- 0.7447 0.7500 0.6688 Depolar (U) -- 0.8537 0.8571 0.8015 Atom AN X Y Z X Y Z X Y Z 1 7 0.24 0.00 0.02 0.00 -0.11 0.00 0.11 0.00 0.01 2 6 0.04 0.09 0.06 0.14 -0.13 -0.06 -0.03 0.05 0.03 3 6 -0.03 0.13 -0.06 0.14 0.14 -0.04 -0.04 -0.05 0.02 4 6 -0.25 0.00 -0.03 0.00 0.10 0.00 0.05 0.00 0.02 5 6 -0.03 -0.13 -0.06 -0.14 0.14 0.04 -0.04 0.05 0.02 6 6 0.04 -0.09 0.06 -0.14 -0.13 0.06 -0.03 -0.05 0.03 7 1 0.16 0.00 -0.39 0.00 0.09 0.00 0.02 0.00 -0.43 8 1 -0.14 -0.01 0.09 0.01 -0.14 0.10 0.01 -0.02 -0.17 9 1 0.10 0.06 0.06 0.26 -0.22 -0.05 -0.17 0.19 0.02 10 1 0.12 0.02 0.01 -0.01 0.11 0.19 0.03 0.04 -0.28 11 1 -0.08 0.20 -0.05 0.30 0.31 -0.02 -0.21 -0.32 -0.01 12 1 -0.12 0.00 0.31 0.00 -0.12 0.00 -0.04 0.00 -0.23 13 1 -0.57 0.00 -0.01 0.00 0.16 0.00 0.30 0.00 0.01 14 1 0.12 -0.02 0.01 0.01 0.11 -0.19 0.03 -0.04 -0.28 15 1 -0.08 -0.20 -0.05 -0.30 0.31 0.02 -0.21 0.32 -0.01 16 1 -0.14 0.01 0.09 -0.01 -0.14 -0.10 0.01 0.02 -0.17 17 1 0.10 -0.06 0.06 -0.26 -0.22 0.05 -0.17 -0.19 0.02 7 8 9 A A A Frequencies -- 781.4729 827.3024 829.2480 Red. masses -- 1.5804 3.3038 1.4620 Frc consts -- 0.5686 1.3323 0.5923 IR Inten -- 83.8669 0.6045 0.5371 Raman Activ -- 2.9528 17.2569 0.5989 Depolar (P) -- 0.7495 0.1175 0.7500 Depolar (U) -- 0.8568 0.2103 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.13 -0.11 0.00 -0.03 0.00 -0.05 0.00 2 6 -0.04 -0.09 0.00 -0.11 0.10 0.04 0.05 -0.03 0.04 3 6 0.02 -0.05 -0.04 0.08 0.19 -0.06 0.06 0.04 0.08 4 6 0.07 0.00 -0.04 0.22 0.00 0.07 0.00 0.07 0.00 5 6 0.02 0.05 -0.04 0.08 -0.19 -0.06 -0.06 0.04 -0.08 6 6 -0.04 0.09 0.00 -0.11 -0.10 0.04 -0.05 -0.03 -0.04 7 1 -0.18 0.00 -0.77 -0.17 0.00 -0.28 0.00 0.04 0.00 8 1 0.01 -0.09 -0.06 -0.24 0.09 0.18 0.13 -0.10 -0.23 9 1 0.02 0.04 0.00 -0.05 -0.01 0.05 -0.21 0.13 0.01 10 1 -0.11 -0.07 0.17 0.07 0.28 -0.24 0.09 0.22 -0.35 11 1 0.09 0.15 -0.02 -0.02 0.04 -0.07 -0.19 -0.34 0.04 12 1 0.17 0.00 0.25 0.30 0.00 0.29 0.00 0.00 0.00 13 1 -0.24 0.00 -0.02 0.01 0.00 0.08 0.00 -0.13 0.00 14 1 -0.11 0.07 0.17 0.07 -0.28 -0.24 -0.09 0.22 0.35 15 1 0.09 -0.15 -0.02 -0.02 -0.04 -0.07 0.19 -0.34 -0.04 16 1 0.01 0.09 -0.06 -0.24 -0.09 0.18 -0.13 -0.10 0.23 17 1 0.02 -0.04 0.00 -0.05 0.01 0.05 0.21 0.13 -0.01 10 11 12 A A A Frequencies -- 880.3461 885.7256 919.3240 Red. masses -- 1.7225 2.3684 1.6019 Frc consts -- 0.7865 1.0947 0.7976 IR Inten -- 12.2283 0.0439 3.6387 Raman Activ -- 0.5401 0.3463 1.3623 Depolar (P) -- 0.4282 0.7500 0.5973 Depolar (U) -- 0.5997 0.8571 0.7479 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.09 0.00 0.09 0.00 0.10 0.00 0.00 2 6 0.00 -0.05 -0.09 0.13 -0.07 -0.05 0.00 -0.09 -0.01 3 6 -0.05 0.07 -0.02 -0.11 -0.09 0.05 -0.07 0.05 0.00 4 6 -0.01 0.00 0.13 0.00 0.13 0.00 0.11 0.00 -0.01 5 6 -0.05 -0.07 -0.02 0.11 -0.09 -0.05 -0.07 -0.05 0.00 6 6 0.00 0.05 -0.09 -0.13 -0.07 0.05 0.00 0.09 -0.01 7 1 0.04 0.00 -0.08 0.00 0.31 0.00 0.20 0.00 0.46 8 1 -0.23 -0.09 0.14 0.34 0.02 -0.15 0.00 -0.18 -0.20 9 1 0.27 -0.14 -0.06 0.09 0.05 -0.05 -0.19 0.03 -0.02 10 1 -0.22 0.15 -0.01 -0.29 -0.04 0.15 -0.24 0.17 -0.05 11 1 0.20 -0.07 -0.02 -0.06 0.01 0.06 -0.24 0.09 0.00 12 1 -0.18 0.00 -0.33 0.00 0.47 0.00 0.21 0.00 0.27 13 1 0.45 0.00 0.09 0.00 0.14 0.00 -0.20 0.00 0.01 14 1 -0.21 -0.15 -0.01 0.29 -0.04 -0.15 -0.24 -0.17 -0.05 15 1 0.20 0.07 -0.02 0.06 0.00 -0.06 -0.24 -0.09 0.00 16 1 -0.23 0.09 0.14 -0.34 0.02 0.15 0.00 0.18 -0.20 17 1 0.27 0.14 -0.06 -0.09 0.05 0.05 -0.19 -0.03 -0.02 13 14 15 A A A Frequencies -- 991.3101 1057.5676 1069.4375 Red. masses -- 1.2751 1.9056 1.6928 Frc consts -- 0.7383 1.2557 1.1407 IR Inten -- 0.8257 1.3654 1.7856 Raman Activ -- 0.4880 9.0214 7.8232 Depolar (P) -- 0.7500 0.7185 0.7500 Depolar (U) -- 0.8571 0.8362 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.02 0.00 0.05 0.00 -0.07 0.00 2 6 0.01 -0.02 0.09 -0.08 -0.11 -0.01 -0.03 0.05 0.02 3 6 0.02 -0.01 -0.06 0.12 0.03 0.02 0.08 -0.08 0.02 4 6 0.00 0.01 0.00 -0.10 0.00 -0.04 0.00 0.15 0.00 5 6 -0.02 -0.01 0.06 0.12 -0.03 0.02 -0.08 -0.08 -0.02 6 6 -0.01 -0.02 -0.09 -0.08 0.11 -0.01 0.03 0.05 -0.02 7 1 0.00 -0.04 0.00 0.05 0.00 0.16 0.00 -0.22 0.00 8 1 0.15 -0.09 -0.25 -0.26 -0.26 -0.08 -0.05 0.05 0.07 9 1 -0.22 0.24 0.06 -0.25 -0.12 -0.01 0.01 -0.03 0.02 10 1 0.08 -0.13 0.14 0.39 -0.04 -0.16 0.32 -0.22 0.04 11 1 -0.17 0.31 -0.04 0.06 -0.17 0.00 0.23 -0.10 0.02 12 1 0.00 -0.21 0.00 -0.11 0.00 -0.10 0.00 0.58 0.00 13 1 0.00 0.44 0.00 0.00 0.00 -0.05 0.00 0.30 0.00 14 1 -0.08 -0.13 -0.14 0.39 0.04 -0.16 -0.32 -0.22 -0.04 15 1 0.17 0.31 0.04 0.06 0.17 0.00 -0.23 -0.10 -0.02 16 1 -0.15 -0.09 0.25 -0.26 0.26 -0.08 0.05 0.05 -0.07 17 1 0.22 0.24 -0.06 -0.25 0.12 -0.01 -0.01 -0.03 -0.02 16 17 18 A A A Frequencies -- 1073.7394 1143.2763 1180.8148 Red. masses -- 2.0129 2.8325 1.1756 Frc consts -- 1.3673 2.1813 0.9658 IR Inten -- 10.5046 18.1678 3.5132 Raman Activ -- 3.2484 1.2179 6.1463 Depolar (P) -- 0.7220 0.7500 0.7500 Depolar (U) -- 0.8385 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 -0.02 0.00 0.21 0.00 0.00 -0.01 0.00 2 6 -0.11 0.07 0.01 -0.15 -0.11 -0.02 0.01 0.01 -0.08 3 6 -0.02 -0.11 -0.05 0.11 -0.06 0.00 -0.01 0.01 0.04 4 6 0.09 0.00 0.01 0.00 0.12 0.00 0.00 -0.02 0.00 5 6 -0.02 0.11 -0.05 -0.11 -0.06 0.00 0.01 0.01 -0.04 6 6 -0.11 -0.07 0.01 0.15 -0.11 0.02 -0.01 0.01 0.08 7 1 0.21 0.00 0.40 0.00 0.06 0.00 0.00 0.17 0.00 8 1 -0.38 -0.03 0.15 0.15 0.12 0.04 0.08 0.14 0.12 9 1 0.03 -0.05 0.02 -0.27 -0.20 -0.01 -0.21 -0.36 -0.07 10 1 0.05 -0.25 0.20 -0.25 0.14 -0.01 0.25 -0.09 -0.05 11 1 0.23 0.08 -0.03 0.21 -0.13 0.00 -0.35 0.11 0.03 12 1 0.12 0.00 0.09 0.00 -0.42 0.00 0.00 -0.05 0.00 13 1 -0.01 0.00 0.02 0.00 0.26 0.00 0.00 0.31 0.00 14 1 0.04 0.25 0.20 0.25 0.14 0.01 -0.25 -0.09 0.05 15 1 0.23 -0.08 -0.03 -0.21 -0.13 0.00 0.35 0.11 -0.03 16 1 -0.38 0.03 0.15 -0.15 0.12 -0.04 -0.08 0.14 -0.12 17 1 0.03 0.05 0.02 0.27 -0.20 0.01 0.21 -0.36 0.07 19 20 21 A A A Frequencies -- 1180.9930 1194.8448 1302.6160 Red. masses -- 2.1914 1.3000 1.2508 Frc consts -- 1.8008 1.0935 1.2504 IR Inten -- 5.5830 5.5141 3.7900 Raman Activ -- 1.6554 0.5082 4.0258 Depolar (P) -- 0.1268 0.7500 0.6887 Depolar (U) -- 0.2250 0.8571 0.8157 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.09 0.00 0.11 0.00 0.00 0.00 0.05 2 6 0.00 0.05 -0.13 -0.01 -0.07 -0.01 0.01 0.00 -0.04 3 6 -0.02 -0.01 0.14 -0.01 0.03 -0.01 -0.02 0.00 -0.04 4 6 0.04 0.00 -0.13 0.00 -0.03 0.00 0.02 0.00 0.10 5 6 -0.02 0.01 0.14 0.01 0.03 0.01 -0.02 0.00 -0.04 6 6 0.00 -0.05 -0.13 0.01 -0.07 0.01 0.01 0.00 -0.04 7 1 0.00 0.00 -0.06 0.00 0.47 0.00 -0.01 0.00 -0.03 8 1 -0.10 0.16 0.24 -0.34 -0.31 -0.09 0.08 0.07 0.03 9 1 0.16 -0.30 -0.10 -0.07 0.06 -0.01 -0.17 -0.21 -0.04 10 1 0.10 0.04 -0.14 0.29 -0.14 -0.01 0.30 -0.22 0.06 11 1 -0.21 -0.21 0.11 0.02 -0.02 -0.01 -0.39 0.30 -0.03 12 1 0.17 0.00 0.23 0.00 0.30 0.00 -0.03 0.00 -0.05 13 1 -0.31 0.00 -0.10 0.00 -0.07 0.00 0.18 0.00 0.09 14 1 0.10 -0.04 -0.14 -0.29 -0.14 0.01 0.30 0.22 0.06 15 1 -0.21 0.21 0.11 -0.02 -0.02 0.01 -0.39 -0.30 -0.03 16 1 -0.10 -0.16 0.24 0.34 -0.31 0.09 0.08 -0.07 0.03 17 1 0.16 0.30 -0.10 0.07 0.06 0.01 -0.17 0.21 -0.04 22 23 24 A A A Frequencies -- 1307.6107 1326.6879 1364.4338 Red. masses -- 1.1934 1.2274 1.2956 Frc consts -- 1.2023 1.2728 1.4211 IR Inten -- 2.4328 0.4513 17.6662 Raman Activ -- 18.8455 25.1280 4.0196 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 -0.06 0.00 -0.05 0.00 -0.03 0.00 2 6 -0.01 -0.03 0.02 0.05 -0.02 0.00 0.05 0.07 0.03 3 6 -0.01 0.04 -0.07 -0.05 0.01 0.03 0.04 -0.04 -0.02 4 6 0.00 -0.03 0.00 0.04 0.00 0.01 0.00 -0.04 0.00 5 6 0.01 0.04 0.07 -0.05 -0.01 0.03 -0.04 -0.04 0.02 6 6 0.01 -0.03 -0.02 0.05 0.02 0.00 -0.06 0.07 -0.03 7 1 0.00 -0.09 0.00 -0.06 0.00 -0.08 0.00 0.22 0.00 8 1 0.33 0.16 -0.04 -0.31 -0.29 -0.09 -0.26 -0.13 0.02 9 1 -0.26 -0.15 0.00 0.33 0.26 0.00 -0.39 -0.20 0.01 10 1 0.09 -0.04 -0.01 0.26 -0.15 0.02 -0.36 0.16 0.01 11 1 0.11 0.09 -0.07 -0.15 0.01 0.03 0.07 0.04 -0.02 12 1 0.00 0.43 0.00 0.06 0.00 0.07 0.00 0.22 0.00 13 1 0.00 -0.52 0.00 0.01 0.00 0.01 0.00 0.08 0.00 14 1 -0.09 -0.04 0.01 0.26 0.15 0.02 0.36 0.16 -0.01 15 1 -0.11 0.09 0.07 -0.15 -0.01 0.03 -0.07 0.04 0.02 16 1 -0.33 0.16 0.04 -0.31 0.29 -0.09 0.26 -0.13 -0.02 17 1 0.26 -0.15 0.00 0.33 -0.26 0.00 0.39 -0.20 -0.01 25 26 27 A A A Frequencies -- 1381.3045 1398.9991 1400.8661 Red. masses -- 1.3695 1.4264 1.4765 Frc consts -- 1.5395 1.6449 1.7072 IR Inten -- 19.9352 0.7447 0.5658 Raman Activ -- 2.1645 3.3553 2.1927 Depolar (P) -- 0.7500 0.7500 0.7270 Depolar (U) -- 0.8571 0.8571 0.8419 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.03 0.03 0.02 0.00 0.02 -0.01 0.00 0.03 -0.01 3 6 -0.09 0.01 -0.01 0.04 -0.07 -0.02 0.12 -0.06 0.01 4 6 0.00 0.09 0.00 0.00 0.15 0.00 -0.06 0.00 0.01 5 6 0.09 0.01 0.01 -0.04 -0.07 0.02 0.12 0.06 0.01 6 6 -0.03 0.03 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.01 7 1 0.00 0.31 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 8 1 0.01 0.00 -0.01 -0.15 -0.06 0.00 -0.25 -0.10 0.04 9 1 -0.21 -0.11 0.01 0.05 -0.03 -0.01 0.08 0.05 0.00 10 1 0.16 -0.16 0.05 0.00 -0.07 0.05 -0.37 0.18 0.04 11 1 0.35 -0.16 0.00 -0.33 0.25 -0.01 -0.43 0.17 0.01 12 1 0.00 -0.58 0.00 0.00 -0.22 0.00 -0.09 0.00 -0.07 13 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.06 0.00 0.00 14 1 -0.16 -0.16 -0.05 0.00 -0.07 -0.05 -0.37 -0.18 0.04 15 1 -0.35 -0.16 0.00 0.33 0.25 0.01 -0.43 -0.17 0.01 16 1 -0.01 0.00 0.01 0.15 -0.06 0.00 -0.25 0.10 0.04 17 1 0.21 -0.11 -0.01 -0.05 -0.03 0.01 0.08 -0.05 0.00 28 29 30 A A A Frequencies -- 1447.1266 1498.6714 1507.9883 Red. masses -- 1.4721 1.1987 1.1476 Frc consts -- 1.8163 1.5863 1.5375 IR Inten -- 6.2958 2.1663 0.3422 Raman Activ -- 5.7700 0.4647 27.8359 Depolar (P) -- 0.7018 0.7500 0.7500 Depolar (U) -- 0.8247 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 0.02 0.00 0.08 0.00 0.00 -0.06 0.00 2 6 0.12 0.05 0.00 0.06 0.00 -0.01 -0.03 0.00 0.00 3 6 -0.03 -0.01 -0.01 -0.01 0.03 -0.01 0.04 0.03 -0.03 4 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.01 0.01 0.03 0.01 -0.04 0.03 0.03 6 6 0.12 -0.05 0.00 -0.06 0.00 0.01 0.03 0.00 0.00 7 1 -0.09 0.00 -0.14 0.00 -0.66 0.00 0.00 0.41 0.00 8 1 -0.33 -0.20 0.07 -0.11 -0.14 -0.08 0.06 0.14 0.17 9 1 -0.49 -0.15 -0.01 -0.11 -0.15 -0.02 -0.02 0.18 0.00 10 1 -0.10 0.01 0.02 0.01 -0.12 0.29 -0.11 -0.09 0.38 11 1 0.15 -0.05 0.00 -0.12 -0.29 -0.03 -0.20 -0.33 -0.06 12 1 -0.02 0.00 -0.09 0.00 -0.07 0.00 0.00 0.07 0.00 13 1 -0.15 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 14 1 -0.10 -0.01 0.02 -0.01 -0.12 -0.29 0.11 -0.09 -0.38 15 1 0.15 0.05 0.00 0.12 -0.29 0.03 0.21 -0.33 0.06 16 1 -0.33 0.20 0.07 0.11 -0.14 0.08 -0.06 0.14 -0.17 17 1 -0.49 0.15 -0.01 0.11 -0.15 0.02 0.02 0.18 0.00 31 32 33 A A A Frequencies -- 1513.3161 1523.4937 1527.6775 Red. masses -- 1.0861 1.1074 1.1310 Frc consts -- 1.4655 1.5144 1.5551 IR Inten -- 5.9122 4.7607 0.5821 Raman Activ -- 12.5544 6.4618 9.4771 Depolar (P) -- 0.7428 0.7497 0.7500 Depolar (U) -- 0.8524 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 2 6 -0.01 -0.01 0.00 0.01 0.03 0.02 0.05 -0.04 -0.03 3 6 -0.01 -0.04 0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.01 4 6 0.03 0.00 0.03 -0.05 0.00 -0.03 0.00 0.01 0.00 5 6 -0.01 0.04 0.03 -0.02 0.03 0.01 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.04 0.03 7 1 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.23 0.00 8 1 0.00 -0.01 0.00 -0.02 -0.11 -0.24 -0.10 0.09 0.44 9 1 0.05 0.03 0.00 0.06 -0.24 0.02 -0.29 0.38 -0.05 10 1 0.07 0.12 -0.39 0.00 0.08 -0.22 0.04 0.00 -0.09 11 1 0.15 0.38 0.06 0.13 0.21 0.03 0.04 0.09 0.01 12 1 -0.13 0.00 -0.37 0.14 0.00 0.47 0.00 -0.03 0.00 13 1 -0.38 0.00 0.05 0.50 0.00 -0.05 0.00 -0.04 0.00 14 1 0.07 -0.12 -0.39 0.00 -0.08 -0.22 -0.04 0.00 0.09 15 1 0.15 -0.38 0.06 0.13 -0.21 0.03 -0.04 0.09 -0.01 16 1 0.00 0.01 0.00 -0.02 0.11 -0.24 0.10 0.09 -0.44 17 1 0.05 -0.03 0.00 0.06 0.24 0.02 0.29 0.38 0.05 34 35 36 A A A Frequencies -- 1540.2467 2906.1242 2913.3745 Red. masses -- 1.1005 1.0746 1.0727 Frc consts -- 1.5382 5.3472 5.3646 IR Inten -- 1.5926 28.3162 151.8684 Raman Activ -- 4.5563 15.4210 147.7003 Depolar (P) -- 0.3545 0.7500 0.2199 Depolar (U) -- 0.5235 0.8571 0.3605 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.05 -0.03 0.01 0.00 -0.05 0.01 0.00 -0.05 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.05 -0.03 -0.01 0.00 0.05 0.01 0.00 -0.05 7 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 8 1 -0.04 0.13 0.41 -0.03 0.05 -0.04 -0.03 0.05 -0.04 9 1 -0.19 0.38 -0.05 -0.04 0.01 0.70 -0.03 0.03 0.70 10 1 0.03 0.03 -0.14 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 11 1 0.04 0.13 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 12 1 0.08 0.00 0.28 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.31 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 14 1 0.03 -0.03 -0.14 0.01 -0.02 0.01 -0.01 0.02 -0.01 15 1 0.04 -0.13 0.02 0.00 0.00 0.03 0.00 0.00 -0.03 16 1 -0.04 -0.13 0.41 0.03 0.05 0.04 -0.03 -0.05 -0.04 17 1 -0.18 -0.38 -0.05 0.04 0.01 -0.70 -0.03 -0.03 0.70 37 38 39 A A A Frequencies -- 3023.1874 3042.9463 3043.0499 Red. masses -- 1.0665 1.0599 1.0633 Frc consts -- 5.7432 5.7823 5.8012 IR Inten -- 29.2223 27.5932 13.1340 Raman Activ -- 89.1566 41.2840 118.1421 Depolar (P) -- 0.2262 0.7480 0.1932 Depolar (U) -- 0.3689 0.8558 0.3239 Atom AN X Y Z X Y Z X Y Z 1 7 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 0.01 0.01 0.02 0.03 -0.03 0.02 0.03 -0.03 4 6 -0.03 0.00 -0.06 0.00 0.00 0.00 -0.02 0.00 0.02 5 6 0.00 -0.01 0.01 -0.02 0.03 0.03 0.02 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.06 0.11 -0.05 -0.06 0.11 -0.05 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.05 -0.08 -0.04 -0.21 -0.38 -0.19 -0.18 -0.35 -0.17 11 1 0.00 0.01 -0.08 -0.01 -0.03 0.53 -0.01 -0.02 0.48 12 1 0.34 0.00 -0.15 0.01 0.01 0.00 0.24 0.00 -0.09 13 1 0.04 0.00 0.91 0.00 0.00 0.00 -0.01 0.00 -0.11 14 1 -0.05 0.08 -0.04 0.19 -0.36 0.18 -0.20 0.37 -0.18 15 1 0.00 -0.01 -0.08 0.01 -0.02 -0.51 -0.01 0.03 0.51 16 1 0.00 0.00 0.00 0.06 0.10 0.05 -0.07 -0.11 -0.05 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 3072.3250 3074.8555 3077.2092 Red. masses -- 1.0939 1.0866 1.0877 Frc consts -- 6.0834 6.0530 6.0684 IR Inten -- 68.8838 95.2700 7.2725 Raman Activ -- 62.5504 53.9339 259.9533 Depolar (P) -- 0.5985 0.7500 0.1340 Depolar (U) -- 0.7488 0.8571 0.2363 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 -0.03 0.04 -0.03 0.03 -0.04 0.02 3 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.01 4 6 -0.06 0.00 0.04 0.00 0.00 0.00 -0.02 0.00 0.01 5 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 6 6 -0.01 -0.02 -0.01 0.03 0.04 0.03 0.03 0.04 0.02 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 8 1 0.15 -0.24 0.11 0.34 -0.54 0.25 -0.30 0.48 -0.22 9 1 0.00 0.00 0.03 -0.01 0.01 0.05 0.01 -0.01 -0.04 10 1 0.09 0.18 0.08 -0.07 -0.13 -0.06 0.12 0.22 0.10 11 1 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.02 12 1 0.75 0.00 -0.28 0.00 0.00 0.00 0.28 0.00 -0.11 13 1 -0.02 0.00 -0.25 0.00 0.00 0.00 -0.01 0.00 -0.06 14 1 0.09 -0.18 0.08 0.07 -0.13 0.06 0.12 -0.22 0.10 15 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 16 1 0.15 0.24 0.11 -0.34 -0.54 -0.25 -0.30 -0.48 -0.22 17 1 0.00 0.00 0.03 0.01 0.01 -0.05 0.01 0.01 -0.04 43 44 45 A A A Frequencies -- 3084.5084 3090.2979 3495.9461 Red. masses -- 1.1054 1.1054 1.0746 Frc consts -- 6.1964 6.2195 7.7378 IR Inten -- 15.7144 88.9231 2.3958 Raman Activ -- 74.7708 52.5403 137.9401 Depolar (P) -- 0.7500 0.7331 0.2891 Depolar (U) -- 0.8571 0.8460 0.4485 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.01 2 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.06 0.01 0.03 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 5 6 0.02 -0.03 0.05 0.01 -0.03 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.00 -0.21 8 1 0.05 -0.07 0.04 -0.04 0.07 -0.03 0.00 -0.01 0.00 9 1 0.00 0.00 0.04 0.01 0.00 -0.05 0.00 0.00 0.00 10 1 0.23 0.42 0.19 -0.18 -0.34 -0.15 0.00 0.00 0.00 11 1 -0.02 -0.03 0.47 0.02 0.04 -0.49 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.24 0.00 -0.09 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 -0.28 0.00 0.00 0.00 14 1 -0.23 0.42 -0.19 -0.18 0.34 -0.15 0.00 0.00 0.00 15 1 0.02 -0.03 -0.47 0.02 -0.04 -0.49 0.00 0.00 0.00 16 1 -0.05 -0.07 -0.04 -0.04 -0.07 -0.03 0.00 0.01 0.00 17 1 0.00 0.00 -0.04 0.01 0.00 -0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 85.08915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 400.40750 408.48046 714.30704 X 0.99989 -0.00015 -0.01451 Y 0.00015 1.00000 0.00000 Z 0.01451 0.00000 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21631 0.21204 0.12126 Rotational constants (GHZ): 4.50726 4.41818 2.52656 Zero-point vibrational energy 420053.5 (Joules/Mol) 100.39519 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 358.23 364.92 579.74 629.11 652.63 (Kelvin) 792.45 1124.36 1190.30 1193.10 1266.62 1274.36 1322.70 1426.27 1521.60 1538.68 1544.87 1644.92 1698.93 1699.18 1719.11 1874.17 1881.36 1908.81 1963.11 1987.39 2012.85 2015.53 2082.09 2156.25 2169.66 2177.32 2191.96 2197.98 2216.07 4181.26 4191.69 4349.69 4378.12 4378.26 4420.39 4424.03 4427.41 4437.91 4446.24 5029.88 Zero-point correction= 0.159990 (Hartree/Particle) Thermal correction to Energy= 0.165508 Thermal correction to Enthalpy= 0.166452 Thermal correction to Gibbs Free Energy= 0.131385 Sum of electronic and zero-point Energies= -251.744409 Sum of electronic and thermal Energies= -251.738891 Sum of electronic and thermal Enthalpies= -251.737946 Sum of electronic and thermal Free Energies= -251.773014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.858 21.828 73.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.237 Rotational 0.889 2.981 26.260 Vibrational 102.080 15.867 8.309 Vibration 1 0.662 1.764 1.738 Vibration 2 0.665 1.757 1.705 Vibration 3 0.768 1.464 0.952 Vibration 4 0.798 1.389 0.835 Vibration 5 0.812 1.353 0.785 Vibration 6 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.369268D-60 -60.432658 -139.151337 Total V=0 0.143695D+14 13.157441 30.296128 Vib (Bot) 0.978250D-73 -73.009550 -168.110701 Vib (Bot) 1 0.784252D+00 -0.105545 -0.243025 Vib (Bot) 2 0.768171D+00 -0.114542 -0.263742 Vib (Bot) 3 0.441385D+00 -0.355182 -0.817837 Vib (Bot) 4 0.396216D+00 -0.402068 -0.925796 Vib (Bot) 5 0.376952D+00 -0.423714 -0.975637 Vib (Bot) 6 0.284716D+00 -0.545588 -1.256263 Vib (V=0) 0.380670D+01 0.580549 1.336764 Vib (V=0) 1 0.143008D+01 0.155361 0.357731 Vib (V=0) 2 0.141656D+01 0.151236 0.348233 Vib (V=0) 3 0.116695D+01 0.067052 0.154393 Vib (V=0) 4 0.113796D+01 0.056125 0.129233 Vib (V=0) 5 0.112617D+01 0.051605 0.118825 Vib (V=0) 6 0.107538D+01 0.031562 0.072675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308508D+08 7.489266 17.244673 Rotational 0.122356D+06 5.087626 11.714691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000051783 0.000008641 0.000017567 2 6 0.000003856 -0.000078189 -0.000041285 3 6 0.000005104 -0.000023763 -0.000048050 4 6 -0.000014232 0.000041565 -0.000028459 5 6 -0.000018018 0.000014147 0.000041071 6 6 -0.000044299 -0.000002874 0.000073636 7 1 -0.000002344 -0.000013750 0.000007212 8 1 0.000000041 0.000012465 -0.000022872 9 1 -0.000005085 0.000010497 0.000014541 10 1 -0.000012053 0.000011521 -0.000009967 11 1 0.000022216 0.000010349 0.000006203 12 1 0.000002350 -0.000012593 0.000010366 13 1 0.000001348 -0.000013866 0.000006474 14 1 -0.000008499 0.000010991 -0.000008539 15 1 0.000025569 0.000007867 0.000001472 16 1 -0.000010055 0.000024883 -0.000000785 17 1 0.000002318 -0.000007891 -0.000018585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078189 RMS 0.000024677 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000052( 1) 0.000009( 18) 0.000018( 35) 2 C 0.000004( 2) -0.000078( 19) -0.000041( 36) 3 C 0.000005( 3) -0.000024( 20) -0.000048( 37) 4 C -0.000014( 4) 0.000042( 21) -0.000028( 38) 5 C -0.000018( 5) 0.000014( 22) 0.000041( 39) 6 C -0.000044( 6) -0.000003( 23) 0.000074( 40) 7 H -0.000002( 7) -0.000014( 24) 0.000007( 41) 8 H 0.000000( 8) 0.000012( 25) -0.000023( 42) 9 H -0.000005( 9) 0.000010( 26) 0.000015( 43) 10 H -0.000012( 10) 0.000012( 27) -0.000010( 44) 11 H 0.000022( 11) 0.000010( 28) 0.000006( 45) 12 H 0.000002( 12) -0.000013( 29) 0.000010( 46) 13 H 0.000001( 13) -0.000014( 30) 0.000006( 47) 14 H -0.000008( 14) 0.000011( 31) -0.000009( 48) 15 H 0.000026( 15) 0.000008( 32) 0.000001( 49) 16 H -0.000010( 16) 0.000025( 33) -0.000001( 50) 17 H 0.000002( 17) -0.000008( 34) -0.000019( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000078189 RMS 0.000024677 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 --- 0.00424 0.00439 0.00986 0.01561 0.02024 Eigenvalues --- 0.02252 0.04183 0.04441 0.04766 0.04787 Eigenvalues --- 0.05113 0.05545 0.05878 0.06195 0.06996 Eigenvalues --- 0.07065 0.07221 0.08306 0.08986 0.09640 Eigenvalues --- 0.10741 0.14161 0.15068 0.15823 0.16828 Eigenvalues --- 0.19308 0.20363 0.22550 0.24924 0.33832 Eigenvalues --- 0.35390 0.49461 0.52705 0.60307 0.65562 Eigenvalues --- 0.69156 0.72394 0.77416 0.78153 0.82495 Eigenvalues --- 0.84448 0.85278 0.85865 0.92365 1.01736 Angle between quadratic step and forces= 73.68 degrees. Linear search not attempted -- first point. TrRot= -0.000017 -0.000030 0.000016 0.000006 0.000007 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.97686 0.00005 0.00000 -0.00029 -0.00033 -1.97719 Y1 1.17277 0.00001 0.00000 -0.00040 -0.00046 1.17231 Z1 -1.37194 0.00002 0.00000 0.00019 0.00022 -1.37172 X2 -2.06111 0.00000 0.00000 0.00010 0.00008 -2.06104 Y2 1.12166 -0.00008 0.00000 -0.00011 -0.00016 1.12149 Z2 1.39467 -0.00004 0.00000 0.00000 0.00003 1.39470 X3 0.63636 0.00001 0.00000 0.00020 0.00019 0.63655 Y3 1.14920 -0.00002 0.00000 0.00010 0.00007 1.14927 Z3 2.44990 -0.00005 0.00000 -0.00037 -0.00036 2.44954 X4 2.17637 -0.00001 0.00000 -0.00020 -0.00020 2.17617 Y4 -1.07097 0.00004 0.00000 -0.00022 -0.00022 -1.07119 Z4 1.38445 -0.00003 0.00000 0.00009 0.00009 1.38454 X5 2.04377 -0.00002 0.00000 0.00002 0.00000 2.04377 Y5 -1.11818 0.00001 0.00000 0.00026 0.00025 -1.11793 Z5 -1.51660 0.00004 0.00000 0.00021 0.00021 -1.51639 X6 -0.70930 -0.00004 0.00000 0.00005 0.00002 -0.70928 Y6 -1.05639 0.00000 0.00000 0.00009 0.00005 -1.05633 Z6 -2.41498 0.00007 0.00000 0.00004 0.00006 -2.41492 X7 -3.76464 0.00000 0.00000 -0.00049 -0.00054 -3.76518 Y7 1.28728 -0.00001 0.00000 -0.00116 -0.00124 1.28604 Z7 -2.07176 0.00001 0.00000 0.00055 0.00060 -2.07117 X8 -3.10904 0.00000 0.00000 0.00040 0.00037 -3.10868 Y8 2.78482 0.00001 0.00000 0.00033 0.00026 2.78508 Z8 2.04959 -0.00002 0.00000 -0.00053 -0.00049 2.04910 X9 -3.05773 -0.00001 0.00000 -0.00003 -0.00003 -3.05776 Y9 -0.56894 0.00001 0.00000 0.00035 0.00028 -0.56865 Z9 2.13419 0.00001 0.00000 0.00085 0.00089 2.13508 X10 0.58244 -0.00001 0.00000 0.00013 0.00013 0.58258 Y10 1.07357 0.00001 0.00000 0.00085 0.00082 1.07439 Z10 4.52165 -0.00001 0.00000 -0.00037 -0.00035 4.52129 X11 1.53534 0.00002 0.00000 0.00053 0.00049 1.53583 Y11 2.94049 0.00001 0.00000 -0.00013 -0.00015 2.94034 Z11 1.91507 0.00001 0.00000 -0.00079 -0.00078 1.91429 X12 4.14656 0.00000 0.00000 -0.00028 -0.00027 4.14628 Y12 -0.96279 -0.00001 0.00000 -0.00097 -0.00094 -0.96374 Z12 2.02166 0.00001 0.00000 0.00052 0.00050 2.02217 X13 1.40783 0.00000 0.00000 -0.00077 -0.00074 1.40709 Y13 -2.85316 -0.00001 0.00000 -0.00011 -0.00013 -2.85328 Z13 2.13052 0.00001 0.00000 -0.00011 -0.00010 2.13042 X14 2.99024 -0.00001 0.00000 0.00006 0.00006 2.99030 Y14 -2.80527 0.00001 0.00000 0.00052 0.00053 -2.80475 Z14 -2.26405 -0.00001 0.00000 -0.00027 -0.00028 -2.26433 X15 3.02570 0.00003 0.00000 0.00023 0.00019 3.02589 Y15 0.53927 0.00001 0.00000 0.00041 0.00042 0.53969 Z15 -2.28575 0.00000 0.00000 0.00068 0.00067 -2.28507 X16 -0.79129 -0.00001 0.00000 0.00027 0.00023 -0.79106 Y16 -0.94987 0.00002 0.00000 0.00107 0.00104 -0.94883 Z16 -4.48261 0.00000 0.00000 0.00005 0.00008 -4.48254 X17 -1.64389 0.00000 0.00000 0.00033 0.00034 -1.64356 Y17 -2.84666 -0.00001 0.00000 -0.00038 -0.00043 -2.84710 Z17 -1.84958 -0.00002 0.00000 -0.00101 -0.00098 -1.85056 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-8.284505D-08 Optimization completed. -- Stationary point found. 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 51 minutes 58.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:56:36 2010.