Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1116. 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 17-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; ---------------------------------- Acetoaldehyde azine (Acetaldazine) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26533 -0.85204 0.58658 N 0.00839 -0.82859 0.45812 N 0.62301 0.40491 0.58679 C 1.39755 0.76329 -0.36769 C -2.18375 0.32293 0.76452 C 1.64172 0.04078 -1.66157 H -1.70908 -1.84846 0.5528 H 1.9219 1.70563 -0.20048 H -2.59964 0.6422 -0.20129 H -1.63886 1.16987 1.19086 H -3.02891 0.05872 1.4091 H 2.67749 0.17677 -1.99063 H 0.99413 0.43587 -2.45669 H 1.422 -1.02459 -1.54911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265326 -0.852043 0.586583 2 7 0 0.008387 -0.828591 0.458122 3 7 0 0.623010 0.404910 0.586788 4 6 0 1.397555 0.763289 -0.367695 5 6 0 -2.183753 0.322934 0.764523 6 6 0 1.641723 0.040781 -1.661565 7 1 0 -1.709081 -1.848460 0.552796 8 1 0 1.921905 1.705629 -0.200476 9 1 0 -2.599639 0.642202 -0.201292 10 1 0 -1.638864 1.169867 1.190861 11 1 0 -3.028911 0.058717 1.409103 12 1 0 2.677494 0.176767 -1.990633 13 1 0 0.994130 0.435866 -2.456689 14 1 0 1.421995 -1.024594 -1.549114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.280389 0.000000 3 N 2.268424 1.384139 0.000000 4 C 3.257434 2.268445 1.280388 0.000000 5 C 1.501913 2.495068 2.813579 3.781744 0.000000 6 C 3.781831 2.813658 2.495087 1.501911 4.538698 7 H 1.091286 1.999698 3.243066 4.161697 2.232733 8 H 4.161681 3.243080 1.999695 1.091288 4.438411 9 H 2.152651 3.065918 3.326085 4.002488 1.098950 10 H 2.143082 2.691500 2.462952 3.437184 1.093601 11 H 2.148547 3.304067 3.759332 4.821518 1.095257 12 H 4.821444 3.759159 3.303945 2.148530 5.589630 13 H 4.003169 3.326660 3.066177 2.152639 4.526356 14 H 3.436957 2.462865 2.691457 2.143100 4.491121 6 7 8 9 10 6 C 0.000000 7 H 4.438527 0.000000 8 H 2.232712 5.136441 0.000000 9 H 4.525844 2.750480 4.644915 0.000000 10 H 4.491483 3.085831 3.860302 1.771894 0.000000 11 H 5.589647 2.472355 5.460187 1.765815 1.792907 12 H 1.095262 5.460093 2.472448 5.591646 5.453356 13 H 1.098950 4.645697 2.750193 4.247890 4.558073 14 H 1.093595 3.860106 3.085912 4.557234 4.657465 11 12 13 14 11 H 0.000000 12 H 6.643433 0.000000 13 H 5.592089 1.765801 0.000000 14 H 5.452998 1.792898 1.771921 0.000000 Stoichiometry C4H8N2 Framework group C1[X(C4H8N2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485621 0.667635 -0.135289 2 7 0 -0.312606 0.617533 -0.646096 3 7 0 0.312565 -0.617377 -0.646191 4 6 0 1.485580 -0.667599 -0.135401 5 6 0 -2.225834 -0.442219 0.554676 6 6 0 2.225882 0.442092 0.554725 7 1 0 -1.978135 1.637967 -0.217703 8 1 0 1.978064 -1.637933 -0.217985 9 1 0 -2.088652 -0.384140 1.643482 10 1 0 -1.850613 -1.413820 0.221264 11 1 0 -3.301143 -0.369179 0.359837 12 1 0 3.301109 0.369384 0.359275 13 1 0 2.089321 0.383396 1.643576 14 1 0 1.850289 1.413778 0.221999 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2496206 2.0591479 1.9723143 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.807415981376 1.261646576790 -0.255660029694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.807415981376 1.261646576790 -0.255660029694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.807415981376 1.261646576790 -0.255660029694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.807415981376 1.261646576790 -0.255660029694 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -0.590738963414 1.166968199674 -1.220943694168 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 N2 Shell 6 SP 3 bf 17 - 20 -0.590738963414 1.166968199674 -1.220943694168 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 N2 Shell 7 SP 1 bf 21 - 24 -0.590738963414 1.166968199674 -1.220943694168 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -0.590738963414 1.166968199674 -1.220943694168 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.590661557284 -1.166674025013 -1.221123516152 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 N3 Shell 10 SP 3 bf 32 - 35 0.590661557284 -1.166674025013 -1.221123516152 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 N3 Shell 11 SP 1 bf 36 - 39 0.590661557284 -1.166674025013 -1.221123516152 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.590661557284 -1.166674025013 -1.221123516152 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.807338925424 -1.261578768613 -0.255871463493 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 2.807338925424 -1.261578768613 -0.255871463493 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 2.807338925424 -1.261578768613 -0.255871463493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.807338925424 -1.261578768613 -0.255871463493 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.206215745086 -0.835672131221 1.048185621455 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 -4.206215745086 -0.835672131221 1.048185621455 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 -4.206215745086 -0.835672131221 1.048185621455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.206215745086 -0.835672131221 1.048185621455 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.206307967445 0.835433475767 1.048278025301 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 4.206307967445 0.835433475767 1.048278025301 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 4.206307967445 0.835433475767 1.048278025301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.206307967445 0.835433475767 1.048278025301 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.738132478228 3.095308299264 -0.411399693840 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 -3.738132478228 3.095308299264 -0.411399693840 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.737998298118 -3.095245138887 -0.411932559655 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 3.737998298118 -3.095245138887 -0.411932559655 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.946980941175 -0.725918651214 3.105730973699 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 -3.946980941175 -0.725918651214 3.105730973699 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.497151192997 -2.671732164275 0.418127918846 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 -3.497151192997 -2.671732164275 0.418127918846 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -6.238256565160 -0.697647194753 0.679994259890 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 -6.238256565160 -0.697647194753 0.679994259890 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 6.238191015855 0.698033677427 0.678931816885 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 6.238191015855 0.698033677427 0.678931816885 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.948243987624 0.724513752243 3.105908169639 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 3.948243987624 0.724513752243 3.105908169639 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.496538720435 2.671653281228 0.419516665368 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 3.496538720435 2.671653281228 0.419516665368 0.1612777588D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 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) 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) 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) = -266.693461369 A.U. after 13 cycles Convg = 0.5460D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. Isotropic polarizability for W= 0.000000 58.11 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35318 -14.35299 -10.22628 -10.22628 -10.18672 Alpha occ. eigenvalues -- -10.18671 -0.98934 -0.84483 -0.73826 -0.71474 Alpha occ. eigenvalues -- -0.62171 -0.52122 -0.46923 -0.46866 -0.44701 Alpha occ. eigenvalues -- -0.42010 -0.41946 -0.38291 -0.38168 -0.34095 Alpha occ. eigenvalues -- -0.34015 -0.25280 -0.22779 Alpha virt. eigenvalues -- -0.01660 0.02903 0.11366 0.12245 0.13641 Alpha virt. eigenvalues -- 0.14161 0.17152 0.17716 0.17850 0.18375 Alpha virt. eigenvalues -- 0.20139 0.26862 0.31190 0.31831 0.40708 Alpha virt. eigenvalues -- 0.51218 0.52741 0.54982 0.55363 0.56777 Alpha virt. eigenvalues -- 0.61092 0.62646 0.63788 0.64274 0.67381 Alpha virt. eigenvalues -- 0.72120 0.73542 0.76261 0.79582 0.81727 Alpha virt. eigenvalues -- 0.82185 0.84256 0.87198 0.87704 0.88187 Alpha virt. eigenvalues -- 0.88966 0.91873 0.92052 0.93663 0.97953 Alpha virt. eigenvalues -- 0.98293 1.02809 1.16753 1.23754 1.30606 Alpha virt. eigenvalues -- 1.31563 1.43491 1.44624 1.49643 1.52472 Alpha virt. eigenvalues -- 1.55955 1.63736 1.70222 1.74913 1.82169 Alpha virt. eigenvalues -- 1.83588 1.93412 1.98080 1.98132 2.06702 Alpha virt. eigenvalues -- 2.12518 2.17571 2.21723 2.21762 2.27233 Alpha virt. eigenvalues -- 2.27807 2.33992 2.40871 2.46412 2.47423 Alpha virt. eigenvalues -- 2.55197 2.55490 2.65026 2.75370 2.82201 Alpha virt. eigenvalues -- 3.05590 3.05632 3.86997 3.95181 4.11759 Alpha virt. eigenvalues -- 4.13430 4.35095 4.40144 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.35318 -14.35299 -10.22628 -10.22628 -10.18672 1 1 C 1S 0.00003 0.00004 -0.05270 0.99134 0.00100 2 2S 0.00024 0.00025 -0.00254 0.04894 0.00014 3 2PX 0.00000 0.00010 0.00000 0.00049 -0.00005 4 2PY 0.00005 0.00002 -0.00002 -0.00010 -0.00005 5 2PZ -0.00002 -0.00004 -0.00004 -0.00012 0.00004 6 3S -0.00034 -0.00015 0.00123 -0.01071 -0.00188 7 3PX -0.00070 -0.00035 0.00027 0.00121 0.00044 8 3PY -0.00046 -0.00052 0.00018 0.00124 0.00127 9 3PZ 0.00045 0.00025 -0.00025 -0.00095 -0.00068 10 4XX -0.00032 -0.00022 0.00049 -0.00896 0.00007 11 4YY 0.00000 0.00001 0.00049 -0.00949 0.00008 12 4ZZ -0.00005 -0.00004 0.00052 -0.00953 0.00007 13 4XY 0.00009 0.00001 0.00000 -0.00005 0.00006 14 4XZ 0.00011 0.00011 0.00000 -0.00038 -0.00005 15 4YZ -0.00006 0.00000 0.00001 -0.00007 -0.00003 16 2 N 1S 0.69892 0.70504 0.00003 -0.00029 -0.00006 17 2S 0.02446 0.02441 -0.00003 -0.00012 -0.00022 18 2PX -0.00040 -0.00054 -0.00006 0.00020 -0.00004 19 2PY -0.00105 -0.00077 -0.00002 0.00006 0.00003 20 2PZ 0.00042 0.00042 0.00001 -0.00012 -0.00006 21 3S 0.00305 0.00244 -0.00069 0.00055 0.00194 22 3PX -0.00027 -0.00002 0.00091 0.00076 0.00053 23 3PY 0.00061 0.00063 -0.00012 -0.00025 -0.00136 24 3PZ 0.00004 -0.00013 0.00005 -0.00013 0.00028 25 4XX -0.00555 -0.00560 0.00011 -0.00042 -0.00015 26 4YY -0.00581 -0.00568 0.00010 -0.00024 -0.00004 27 4ZZ -0.00572 -0.00577 0.00003 -0.00006 -0.00015 28 4XY 0.00003 -0.00011 -0.00014 0.00009 -0.00005 29 4XZ -0.00013 -0.00006 0.00006 0.00022 0.00002 30 4YZ 0.00000 0.00002 -0.00005 0.00002 -0.00003 31 3 N 1S 0.70501 -0.69895 -0.00029 0.00000 0.00002 32 2S 0.02467 -0.02420 -0.00012 -0.00004 0.00010 33 2PX 0.00040 -0.00053 -0.00021 0.00004 -0.00003 34 2PY 0.00105 -0.00076 -0.00006 0.00001 0.00000 35 2PZ 0.00043 -0.00042 -0.00012 -0.00001 0.00000 36 3S 0.00307 -0.00242 0.00062 -0.00063 -0.00141 37 3PX 0.00027 -0.00002 -0.00066 -0.00098 0.00067 38 3PY -0.00062 0.00062 0.00023 0.00014 -0.00150 39 3PZ 0.00004 0.00013 -0.00014 0.00003 -0.00017 40 4XX -0.00559 0.00555 -0.00043 0.00006 0.00012 41 4YY -0.00586 0.00563 -0.00025 0.00008 -0.00004 42 4ZZ -0.00577 0.00572 -0.00006 0.00003 0.00004 43 4XY 0.00003 0.00011 0.00011 -0.00013 0.00000 44 4XZ 0.00013 -0.00006 -0.00021 -0.00008 0.00005 45 4YZ 0.00000 0.00002 -0.00003 0.00005 -0.00003 46 4 C 1S 0.00003 -0.00004 0.99134 0.05272 -0.00322 47 2S 0.00024 -0.00025 0.04894 0.00267 -0.00040 48 2PX 0.00000 0.00010 -0.00049 -0.00006 -0.00009 49 2PY -0.00005 0.00002 0.00010 0.00003 -0.00018 50 2PZ -0.00002 0.00004 -0.00011 -0.00005 -0.00009 51 3S -0.00034 0.00015 -0.01078 0.00008 0.00471 52 3PX 0.00070 -0.00034 -0.00118 -0.00039 0.00139 53 3PY 0.00047 -0.00052 -0.00122 -0.00031 0.00262 54 3PZ 0.00045 -0.00025 -0.00092 -0.00035 0.00151 55 4XX -0.00032 0.00022 -0.00896 -0.00046 -0.00021 56 4YY 0.00000 -0.00001 -0.00949 -0.00052 -0.00025 57 4ZZ -0.00005 0.00004 -0.00953 -0.00049 -0.00020 58 4XY 0.00009 -0.00001 -0.00005 0.00000 -0.00018 59 4XZ -0.00011 0.00011 0.00038 0.00004 -0.00010 60 4YZ 0.00006 0.00000 0.00007 0.00000 -0.00012 61 5 C 1S 0.00000 0.00000 -0.00017 0.00312 -0.29142 62 2S 0.00006 0.00004 0.00001 -0.00005 -0.01478 63 2PX -0.00002 -0.00004 -0.00002 -0.00011 0.00000 64 2PY 0.00000 -0.00003 0.00002 -0.00022 -0.00003 65 2PZ 0.00002 0.00002 -0.00004 0.00017 -0.00002 66 3S -0.00040 -0.00058 -0.00007 0.00363 0.00589 67 3PX -0.00014 -0.00004 0.00006 0.00085 0.00042 68 3PY -0.00036 -0.00003 -0.00001 0.00137 0.00047 69 3PZ 0.00010 0.00012 0.00017 -0.00110 -0.00026 70 4XX -0.00004 -0.00002 0.00000 -0.00020 0.00269 71 4YY -0.00001 0.00001 0.00003 -0.00037 0.00268 72 4ZZ -0.00002 -0.00002 0.00003 -0.00018 0.00268 73 4XY -0.00003 -0.00002 0.00001 -0.00013 0.00003 74 4XZ 0.00003 0.00000 0.00000 0.00010 -0.00002 75 4YZ 0.00002 0.00000 -0.00001 0.00015 -0.00001 76 6 C 1S 0.00000 0.00000 0.00312 0.00016 0.94918 77 2S 0.00006 -0.00004 -0.00005 0.00000 0.04799 78 2PX 0.00002 -0.00004 0.00011 0.00003 -0.00004 79 2PY 0.00000 -0.00003 0.00022 0.00001 -0.00012 80 2PZ 0.00002 -0.00002 0.00017 -0.00003 0.00002 81 3S -0.00041 0.00058 0.00362 0.00031 -0.01747 82 3PX 0.00014 -0.00004 -0.00084 -0.00015 0.00087 83 3PY 0.00036 -0.00003 -0.00136 -0.00014 0.00111 84 3PZ 0.00011 -0.00012 -0.00112 0.00005 0.00056 85 4XX -0.00004 0.00002 -0.00020 -0.00003 -0.00876 86 4YY -0.00001 -0.00001 -0.00037 -0.00001 -0.00877 87 4ZZ -0.00002 0.00002 -0.00018 0.00001 -0.00876 88 4XY -0.00003 0.00002 -0.00013 0.00000 -0.00005 89 4XZ -0.00003 0.00000 -0.00010 -0.00002 -0.00004 90 4YZ -0.00002 0.00000 -0.00015 -0.00001 -0.00003 91 7 H 1S 0.00002 0.00003 -0.00001 -0.00039 0.00000 92 2S 0.00003 0.00009 -0.00022 0.00183 -0.00022 93 8 H 1S 0.00002 -0.00003 -0.00038 -0.00005 -0.00008 94 2S 0.00003 -0.00009 0.00184 -0.00002 0.00035 95 9 H 1S 0.00002 0.00002 -0.00002 -0.00019 -0.00001 96 2S -0.00001 -0.00003 -0.00007 0.00050 -0.00085 97 10 H 1S 0.00004 -0.00003 0.00000 -0.00009 -0.00002 98 2S -0.00028 0.00026 -0.00003 -0.00006 -0.00081 99 11 H 1S 0.00001 0.00003 0.00001 -0.00015 0.00000 100 2S -0.00005 0.00003 0.00010 0.00010 -0.00079 101 12 H 1S 0.00001 -0.00003 -0.00015 -0.00001 -0.00003 102 2S -0.00005 -0.00003 0.00009 0.00011 0.00254 103 13 H 1S 0.00002 -0.00002 -0.00018 -0.00004 0.00000 104 2S -0.00001 0.00003 0.00050 -0.00002 0.00268 105 14 H 1S 0.00004 0.00003 -0.00009 -0.00001 0.00001 106 2S -0.00028 -0.00026 -0.00006 -0.00004 0.00259 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18671 -0.98934 -0.84483 -0.73826 -0.71474 1 1 C 1S -0.00322 -0.06817 0.11681 -0.06946 -0.00541 2 2S -0.00039 0.13511 -0.23137 0.13700 0.00867 3 2PX 0.00007 0.08616 -0.09047 -0.07450 -0.12633 4 2PY 0.00018 -0.01984 0.00958 -0.03261 -0.06513 5 2PZ -0.00008 -0.03168 0.03873 0.04838 0.07722 6 3S 0.00442 0.02774 -0.12315 0.11556 0.01716 7 3PX -0.00138 -0.02393 0.01316 -0.01385 -0.01944 8 3PY -0.00231 0.01674 -0.00549 -0.00976 -0.01590 9 3PZ 0.00136 0.00425 -0.00549 0.01140 0.01373 10 4XX -0.00021 0.00813 -0.00538 -0.00498 -0.00650 11 4YY -0.00025 -0.00589 0.00579 0.00530 0.00864 12 4ZZ -0.00019 -0.00582 0.00952 -0.00424 0.00154 13 4XY -0.00017 -0.00404 0.00075 0.00468 0.00415 14 4XZ 0.00009 -0.00744 0.01025 -0.00181 0.00227 15 4YZ 0.00012 0.00082 0.00281 -0.00667 -0.00484 16 2 N 1S -0.00001 -0.14182 0.09576 0.04076 0.06057 17 2S -0.00003 0.29279 -0.20350 -0.08971 -0.13055 18 2PX 0.00001 -0.01397 0.15122 -0.05182 0.06475 19 2PY 0.00003 -0.10707 -0.02099 0.06290 -0.03402 20 2PZ -0.00003 0.03947 -0.04997 0.01889 -0.02161 21 3S -0.00039 0.25843 -0.21324 -0.09028 -0.15076 22 3PX -0.00046 -0.01548 0.04257 -0.01322 0.01008 23 3PY 0.00089 -0.03360 0.00608 0.02223 -0.00120 24 3PZ -0.00002 0.02235 -0.01737 0.00386 -0.00758 25 4XX 0.00004 -0.00137 -0.00213 0.00627 0.00073 26 4YY -0.00007 0.00533 0.01291 -0.00677 0.00869 27 4ZZ -0.00005 -0.01256 0.00396 0.00477 0.00285 28 4XY -0.00003 -0.00981 -0.00807 0.00527 -0.00198 29 4XZ -0.00005 -0.00325 0.00851 -0.00206 0.00162 30 4YZ 0.00002 -0.00279 -0.00062 -0.00039 -0.00162 31 3 N 1S -0.00005 -0.14182 -0.09576 0.04077 -0.06056 32 2S -0.00020 0.29279 0.20350 -0.08973 0.13054 33 2PX 0.00003 0.01397 0.15122 0.05181 0.06476 34 2PY -0.00004 0.10706 -0.02100 -0.06290 -0.03404 35 2PZ -0.00007 0.03949 0.04996 0.01888 0.02161 36 3S 0.00139 0.25844 0.21324 -0.09031 0.15074 37 3PX -0.00018 0.01549 0.04257 0.01321 0.01008 38 3PY 0.00062 0.03360 0.00608 -0.02224 -0.00120 39 3PZ 0.00023 0.02235 0.01738 0.00385 0.00758 40 4XX -0.00011 -0.00137 0.00213 0.00627 -0.00073 41 4YY -0.00007 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1.99173 2 2S 0.72190 3 2PX 0.70444 4 2PY 0.73347 5 2PZ 0.59171 6 3S 0.45269 7 3PX 0.17057 8 3PY 0.22582 9 3PZ 0.30857 10 4XX 0.00344 11 4YY 0.00604 12 4ZZ -0.01738 13 4XY 0.01780 14 4XZ 0.01082 15 4YZ 0.00407 16 2 N 1S 1.99227 17 2S 0.82499 18 2PX 0.82026 19 2PY 0.81000 20 2PZ 0.74697 21 3S 0.90578 22 3PX 0.31801 23 3PY 0.34281 24 3PZ 0.46943 25 4XX 0.00035 26 4YY -0.00447 27 4ZZ -0.01571 28 4XY 0.01180 29 4XZ 0.00924 30 4YZ 0.00663 31 3 N 1S 1.99227 32 2S 0.82499 33 2PX 0.82026 34 2PY 0.80998 35 2PZ 0.74699 36 3S 0.90578 37 3PX 0.31802 38 3PY 0.34279 39 3PZ 0.46945 40 4XX 0.00035 41 4YY -0.00447 42 4ZZ -0.01571 43 4XY 0.01180 44 4XZ 0.00924 45 4YZ 0.00663 46 4 C 1S 1.99173 47 2S 0.72190 48 2PX 0.70444 49 2PY 0.73346 50 2PZ 0.59172 51 3S 0.45268 52 3PX 0.17056 53 3PY 0.22582 54 3PZ 0.30856 55 4XX 0.00344 56 4YY 0.00604 57 4ZZ -0.01738 58 4XY 0.01780 59 4XZ 0.01082 60 4YZ 0.00406 61 5 C 1S 1.99185 62 2S 0.67704 63 2PX 0.71827 64 2PY 0.71617 65 2PZ 0.71150 66 3S 0.64041 67 3PX 0.34356 68 3PY 0.32942 69 3PZ 0.34486 70 4XX 0.00636 71 4YY 0.00254 72 4ZZ 0.00627 73 4XY 0.00566 74 4XZ 0.00266 75 4YZ 0.00455 76 6 C 1S 1.99185 77 2S 0.67704 78 2PX 0.71827 79 2PY 0.71618 80 2PZ 0.71149 81 3S 0.64041 82 3PX 0.34357 83 3PY 0.32943 84 3PZ 0.34483 85 4XX 0.00636 86 4YY 0.00255 87 4ZZ 0.00627 88 4XY 0.00566 89 4XZ 0.00266 90 4YZ 0.00455 91 7 H 1S 0.53391 92 2S 0.32102 93 8 H 1S 0.53391 94 2S 0.32103 95 9 H 1S 0.51922 96 2S 0.31209 97 10 H 1S 0.51830 98 2S 0.28933 99 11 H 1S 0.52428 100 2S 0.31670 101 12 H 1S 0.52428 102 2S 0.31669 103 13 H 1S 0.51922 104 2S 0.31210 105 14 H 1S 0.51830 106 2S 0.28933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797414 0.571515 -0.077143 -0.001465 0.339162 0.003882 2 N 0.571515 6.662959 0.185669 -0.077131 -0.048657 -0.020886 3 N -0.077143 0.185669 6.662963 0.571524 -0.020882 -0.048650 4 C -0.001465 -0.077131 0.571524 4.797390 0.003883 0.339152 5 C 0.339162 -0.048657 -0.020882 0.003883 5.199520 -0.000150 6 C 0.003882 -0.020886 -0.048650 0.339152 -0.000150 5.199545 7 H 0.378208 -0.050550 0.006126 -0.000580 -0.071717 0.000028 8 H -0.000580 0.006126 -0.050551 0.378204 0.000029 -0.071721 9 H -0.028007 -0.001083 0.000340 0.000334 0.366343 -0.000058 10 H -0.031960 -0.012095 0.018824 -0.000337 0.371470 0.000185 11 H -0.025289 0.002519 0.000802 -0.000061 0.361981 0.000004 12 H -0.000061 0.000802 0.002517 -0.025294 0.000004 0.361984 13 H 0.000333 0.000340 -0.001078 -0.028005 -0.000058 0.366335 14 H -0.000337 0.018827 -0.012097 -0.031958 0.000185 0.371471 7 8 9 10 11 12 1 C 0.378208 -0.000580 -0.028007 -0.031960 -0.025289 -0.000061 2 N -0.050550 0.006126 -0.001083 -0.012095 0.002519 0.000802 3 N 0.006126 -0.050551 0.000340 0.018824 0.000802 0.002517 4 C -0.000580 0.378204 0.000334 -0.000337 -0.000061 -0.025294 5 C -0.071717 0.000029 0.366343 0.371470 0.361981 0.000004 6 C 0.000028 -0.071721 -0.000058 0.000185 0.000004 0.361984 7 H 0.589193 0.000013 0.002034 0.003455 -0.001226 0.000000 8 H 0.000013 0.589207 0.000001 -0.000054 0.000000 -0.001223 9 H 0.002034 0.000001 0.549602 -0.027304 -0.030865 0.000000 10 H 0.003455 -0.000054 -0.027304 0.508426 -0.022979 -0.000001 11 H -0.001226 0.000000 -0.030865 -0.022979 0.556096 0.000000 12 H 0.000000 -0.001223 0.000000 -0.000001 0.000000 0.556085 13 H 0.000001 0.002032 -0.000007 -0.000013 0.000000 -0.030865 14 H -0.000054 0.003456 -0.000013 0.000016 -0.000001 -0.022978 13 14 1 C 0.000333 -0.000337 2 N 0.000340 0.018827 3 N -0.001078 -0.012097 4 C -0.028005 -0.031958 5 C -0.000058 0.000185 6 C 0.366335 0.371471 7 H 0.000001 -0.000054 8 H 0.002032 0.003456 9 H -0.000007 -0.000013 10 H -0.000013 0.000016 11 H 0.000000 -0.000001 12 H -0.030865 -0.022978 13 H 0.549612 -0.027303 14 H -0.027303 0.508422 Mulliken atomic charges: 1 1 C 0.074330 2 N -0.238355 3 N -0.238365 4 C 0.074347 5 C -0.501113 6 C -0.501121 7 H 0.145069 8 H 0.145064 9 H 0.168685 10 H 0.192367 11 H 0.159020 12 H 0.159033 13 H 0.168678 14 H 0.192363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219399 2 N -0.238355 3 N -0.238365 4 C 0.219411 5 C 0.018958 6 C 0.018952 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.309675 2 N -0.278050 3 N -0.278031 4 C 0.309695 5 C -0.026473 6 C -0.026528 7 H -0.032471 8 H -0.032479 9 H -0.000936 10 H 0.031035 11 H -0.002782 12 H -0.002770 13 H -0.000927 14 H 0.031042 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.277204 2 N -0.278050 3 N -0.278031 4 C 0.277215 5 C 0.000844 6 C 0.000817 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.4590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 1.9737 Tot= 1.9737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8862 YY= -37.3095 ZZ= -38.4370 XY= -1.5343 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3247 YY= -2.0986 ZZ= -3.2261 XY= -1.5343 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.0003 ZZZ= 3.4312 XYY= -0.0006 XXY= 0.0005 XXZ= 0.4873 XZZ= 0.0009 YZZ= -0.0009 YYZ= 0.9222 XYZ= 0.5931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.6211 YYYY= -139.0751 ZZZZ= -107.1301 XXXY= -8.6287 XXXZ= -0.0046 YYYX= -7.1107 YYYZ= 0.0028 ZZZX= 0.0022 ZZZY= -0.0025 XXYY= -130.6253 XXZZ= -132.7203 YYZZ= -46.2518 XXYZ= 0.0003 YYXZ= 0.0000 ZZXY= 0.2891 N-N= 2.240043072725D+02 E-N=-1.066923495079D+03 KE= 2.641114731432D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.35318 21.96018 2 (A)--O -14.35299 21.96333 3 (A)--O -10.22628 15.88050 4 (A)--O -10.22628 15.88053 5 (A)--O -10.18672 15.88149 6 (A)--O -10.18671 15.88133 7 (A)--O -0.98934 2.00683 8 (A)--O -0.84483 1.92770 9 (A)--O -0.73826 1.46912 10 (A)--O -0.71474 1.51016 11 (A)--O -0.62171 1.59758 12 (A)--O -0.52122 1.31735 13 (A)--O -0.46923 1.42519 14 (A)--O -0.46866 1.29176 15 (A)--O -0.44701 1.24533 16 (A)--O -0.42010 1.01826 17 (A)--O -0.41946 0.98042 18 (A)--O -0.38291 1.10813 19 (A)--O -0.38168 1.17796 20 (A)--O -0.34095 1.42710 21 (A)--O -0.34015 1.66394 22 (A)--O -0.25280 1.60561 23 (A)--O -0.22779 1.83593 24 (A)--V -0.01660 1.62042 25 (A)--V 0.02903 1.75223 26 (A)--V 0.11366 0.98521 27 (A)--V 0.12245 1.08954 28 (A)--V 0.13641 1.00067 29 (A)--V 0.14161 1.00756 30 (A)--V 0.17152 1.43050 31 (A)--V 0.17716 0.97566 32 (A)--V 0.17850 1.00511 33 (A)--V 0.18375 1.04200 34 (A)--V 0.20139 1.79570 35 (A)--V 0.26862 1.66269 36 (A)--V 0.31190 1.43996 37 (A)--V 0.31831 1.97461 38 (A)--V 0.40708 1.93287 39 (A)--V 0.51218 1.92391 40 (A)--V 0.52741 1.89121 41 (A)--V 0.54982 2.07110 42 (A)--V 0.55363 2.04537 43 (A)--V 0.56777 2.15637 44 (A)--V 0.61092 1.84627 45 (A)--V 0.62646 2.02871 46 (A)--V 0.63788 2.35050 47 (A)--V 0.64274 1.86352 48 (A)--V 0.67381 2.48890 49 (A)--V 0.72120 3.05129 50 (A)--V 0.73542 2.35129 51 (A)--V 0.76261 2.21530 52 (A)--V 0.79582 2.36893 53 (A)--V 0.81727 2.64293 54 (A)--V 0.82185 2.01222 55 (A)--V 0.84256 2.48241 56 (A)--V 0.87198 2.65098 57 (A)--V 0.87704 2.48685 58 (A)--V 0.88187 2.59075 59 (A)--V 0.88966 2.56388 60 (A)--V 0.91873 2.52540 61 (A)--V 0.92052 2.42805 62 (A)--V 0.93663 2.58010 63 (A)--V 0.97953 2.60142 64 (A)--V 0.98293 2.64285 65 (A)--V 1.02809 2.74168 66 (A)--V 1.16753 2.36179 67 (A)--V 1.23754 2.31122 68 (A)--V 1.30606 2.32857 69 (A)--V 1.31563 2.40623 70 (A)--V 1.43491 2.57530 71 (A)--V 1.44624 2.66909 72 (A)--V 1.49643 2.52671 73 (A)--V 1.52472 2.72067 74 (A)--V 1.55955 2.76278 75 (A)--V 1.63736 2.79737 76 (A)--V 1.70222 3.07872 77 (A)--V 1.74913 3.04478 78 (A)--V 1.82169 3.19560 79 (A)--V 1.83588 3.04535 80 (A)--V 1.93412 3.31584 81 (A)--V 1.98080 3.26871 82 (A)--V 1.98132 3.25452 83 (A)--V 2.06702 3.31481 84 (A)--V 2.12518 3.45941 85 (A)--V 2.17571 3.65229 86 (A)--V 2.21723 3.58547 87 (A)--V 2.21762 3.98441 88 (A)--V 2.27233 3.60204 89 (A)--V 2.27807 3.62657 90 (A)--V 2.33992 3.72572 91 (A)--V 2.40871 4.00309 92 (A)--V 2.46412 3.76734 93 (A)--V 2.47423 4.09585 94 (A)--V 2.55197 3.99650 95 (A)--V 2.55490 4.04449 96 (A)--V 2.65026 4.01762 97 (A)--V 2.75370 4.65025 98 (A)--V 2.82201 4.91473 99 (A)--V 3.05590 4.93182 100 (A)--V 3.05632 4.76531 101 (A)--V 3.86997 10.11689 102 (A)--V 3.95181 10.12659 103 (A)--V 4.11759 10.13434 104 (A)--V 4.13430 10.10152 105 (A)--V 4.35095 10.13698 106 (A)--V 4.40144 10.15699 Total kinetic energy from orbitals= 2.641114731432D+02 Exact polarizability: 85.695 -7.611 48.438 -0.001 0.000 40.209 Approx polarizability: 116.794 -14.153 69.554 -0.001 0.000 60.498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000658 0.000004813 0.000001917 2 7 -0.000000435 0.000001798 -0.000000581 3 7 -0.000001788 -0.000000185 -0.000001756 4 6 0.000002820 -0.000006026 -0.000001184 5 6 0.000004640 0.000000937 -0.000000393 6 6 -0.000003003 -0.000000628 0.000002211 7 1 -0.000001504 0.000002830 0.000002308 8 1 0.000001509 -0.000002882 -0.000001873 9 1 0.000000249 0.000003047 0.000000491 10 1 0.000000917 0.000002829 0.000000679 11 1 0.000000406 0.000005290 0.000001851 12 1 -0.000000940 -0.000004870 -0.000001943 13 1 -0.000001297 -0.000003735 -0.000001372 14 1 -0.000000916 -0.000003218 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000002475 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000005( 15) 0.000002( 29) 2 N 0.000000( 2) 0.000002( 16) -0.000001( 30) 3 N -0.000002( 3) 0.000000( 17) -0.000002( 31) 4 C 0.000003( 4) -0.000006( 18) -0.000001( 32) 5 C 0.000005( 5) 0.000001( 19) 0.000000( 33) 6 C -0.000003( 6) -0.000001( 20) 0.000002( 34) 7 H -0.000002( 7) 0.000003( 21) 0.000002( 35) 8 H 0.000002( 8) -0.000003( 22) -0.000002( 36) 9 H 0.000000( 9) 0.000003( 23) 0.000000( 37) 10 H 0.000001( 10) 0.000003( 24) 0.000001( 38) 11 H 0.000000( 11) 0.000005( 25) 0.000002( 39) 12 H -0.000001( 12) -0.000005( 26) -0.000002( 40) 13 H -0.000001( 13) -0.000004( 27) -0.000001( 41) 14 H -0.000001( 14) -0.000003( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000006026 RMS 0.000002475 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 224.0043072725 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) = -266.693614274 A.U. after 10 cycles Convg = 0.4747D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 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 -- -14.35446 -14.35175 -10.22817 -10.22440 -10.19199 Alpha occ. eigenvalues -- -10.18147 -0.98936 -0.84487 -0.73895 -0.71410 Alpha occ. eigenvalues -- -0.62173 -0.52134 -0.46935 -0.46892 -0.44696 Alpha occ. eigenvalues -- -0.42328 -0.41613 -0.38643 -0.37805 -0.34095 Alpha occ. eigenvalues -- -0.34006 -0.25278 -0.22779 Alpha virt. eigenvalues -- -0.01669 0.02910 0.11007 0.12523 0.13443 Alpha virt. eigenvalues -- 0.14406 0.16975 0.17275 0.18087 0.18748 Alpha virt. eigenvalues -- 0.20161 0.26851 0.31178 0.31856 0.40717 Alpha virt. eigenvalues -- 0.51192 0.52661 0.54991 0.55426 0.56775 Alpha virt. eigenvalues -- 0.61034 0.62646 0.63775 0.64363 0.67378 Alpha virt. eigenvalues -- 0.72116 0.73536 0.76237 0.79612 0.81683 Alpha virt. eigenvalues -- 0.82228 0.84223 0.87011 0.87808 0.88185 Alpha virt. eigenvalues -- 0.89059 0.91702 0.92085 0.93801 0.97819 Alpha virt. eigenvalues -- 0.98460 1.02810 1.16752 1.23740 1.30605 Alpha virt. eigenvalues -- 1.31571 1.43463 1.44648 1.49645 1.52468 Alpha virt. eigenvalues -- 1.55964 1.63736 1.70211 1.74913 1.82122 Alpha virt. eigenvalues -- 1.83638 1.93410 1.97991 1.98215 2.06703 Alpha virt. eigenvalues -- 2.12509 2.17554 2.21742 2.21767 2.27058 Alpha virt. eigenvalues -- 2.27972 2.34000 2.40873 2.46406 2.47420 Alpha virt. eigenvalues -- 2.55138 2.55557 2.65027 2.75369 2.82200 Alpha virt. eigenvalues -- 3.05518 3.05704 3.86995 3.95180 4.11687 Alpha virt. eigenvalues -- 4.13498 4.35068 4.40173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793885 0.569329 -0.076750 -0.001460 0.342355 0.003868 2 N 0.569329 6.670685 0.185682 -0.077553 -0.048977 -0.021105 3 N -0.076750 0.185682 6.655357 0.573493 -0.020659 -0.048325 4 C -0.001460 -0.077553 0.573493 4.801447 0.003898 0.335748 5 C 0.342355 -0.048977 -0.020659 0.003898 5.193480 -0.000150 6 C 0.003868 -0.021105 -0.048325 0.335748 -0.000150 5.206154 7 H 0.378656 -0.050605 0.006065 -0.000573 -0.069199 0.000026 8 H -0.000588 0.006188 -0.050485 0.377691 0.000031 -0.074311 9 H -0.028045 -0.001023 0.000317 0.000332 0.365968 -0.000059 10 H -0.032172 -0.012086 0.018329 -0.000360 0.371583 0.000183 11 H -0.024850 0.002511 0.000774 -0.000061 0.364222 0.000004 12 H -0.000062 0.000832 0.002524 -0.025732 0.000004 0.359439 13 H 0.000334 0.000363 -0.001138 -0.027967 -0.000056 0.366703 14 H -0.000313 0.019350 -0.012113 -0.031765 0.000188 0.371329 7 8 9 10 11 12 1 C 0.378656 -0.000588 -0.028045 -0.032172 -0.024850 -0.000062 2 N -0.050605 0.006188 -0.001023 -0.012086 0.002511 0.000832 3 N 0.006065 -0.050485 0.000317 0.018329 0.000774 0.002524 4 C -0.000573 0.377691 0.000332 -0.000360 -0.000061 -0.025732 5 C -0.069199 0.000031 0.365968 0.371583 0.364222 0.000004 6 C 0.000026 -0.074311 -0.000059 0.000183 0.000004 0.359439 7 H 0.580383 0.000013 0.001939 0.003441 -0.001300 0.000000 8 H 0.000013 0.598171 0.000001 -0.000050 0.000000 -0.001143 9 H 0.001939 0.000001 0.548025 -0.027407 -0.029718 0.000000 10 H 0.003441 -0.000050 -0.027407 0.509489 -0.022545 -0.000001 11 H -0.001300 0.000000 -0.029718 -0.022545 0.541302 0.000000 12 H 0.000000 -0.001143 0.000000 -0.000001 0.000000 0.571288 13 H 0.000001 0.002128 -0.000007 -0.000012 0.000000 -0.032033 14 H -0.000058 0.003471 -0.000014 0.000016 -0.000001 -0.023408 13 14 1 C 0.000334 -0.000313 2 N 0.000363 0.019350 3 N -0.001138 -0.012113 4 C -0.027967 -0.031765 5 C -0.000056 0.000188 6 C 0.366703 0.371329 7 H 0.000001 -0.000058 8 H 0.002128 0.003471 9 H -0.000007 -0.000014 10 H -0.000012 0.000016 11 H 0.000000 -0.000001 12 H -0.032033 -0.023408 13 H 0.551202 -0.027210 14 H -0.027210 0.507386 Mulliken atomic charges: 1 1 C 0.075812 2 N -0.243590 3 N -0.233071 4 C 0.072863 5 C -0.502685 6 C -0.499502 7 H 0.151211 8 H 0.138884 9 H 0.169691 10 H 0.191593 11 H 0.169663 12 H 0.148293 13 H 0.167693 14 H 0.193144 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227023 2 N -0.243590 3 N -0.233071 4 C 0.211748 5 C 0.028262 6 C 0.009627 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.324112 2 N -0.293687 3 N -0.262289 4 C 0.295199 5 C -0.032680 6 C -0.020442 7 H -0.026842 8 H -0.038073 9 H 0.002315 10 H 0.029990 11 H 0.008009 12 H -0.013624 13 H -0.004122 14 H 0.032132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.297270 2 N -0.293687 3 N -0.262289 4 C 0.257126 5 C 0.007635 6 C -0.006056 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.4621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4115 Y= 0.0363 Z= 1.9736 Tot= 2.0163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8902 YY= -37.3098 ZZ= -38.4370 XY= -1.5339 XZ= -0.0883 YZ= -0.0262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3221 YY= -2.0975 ZZ= -3.2247 XY= -1.5339 XZ= -0.0883 YZ= -0.0262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0953 YYY= 0.2041 ZZZ= 3.4311 XYY= -0.5131 XXY= 0.0093 XXZ= 0.4873 XZZ= -0.3443 YZZ= -0.0063 YYZ= 0.9218 XYZ= 0.5932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.6977 YYYY= -139.0780 ZZZZ= -107.1300 XXXY= -8.6295 XXXZ= -1.2926 YYYX= -7.1087 YYYZ= -0.0776 ZZZX= -0.2897 ZZZY= -0.0721 XXYY= -130.6308 XXZZ= -132.7236 YYZZ= -46.2519 XXYZ= -0.3416 YYXZ= -0.0493 ZZXY= 0.2893 N-N= 2.240043072725D+02 E-N=-1.066923230560D+03 KE= 2.641114445798D+02 Exact polarizability: 85.702 -7.609 48.440 0.038 -0.019 40.209 Approx polarizability: 116.812 -14.155 69.564 0.199 -0.124 60.501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000817069 -0.000263208 0.000462904 2 7 0.000642586 0.000072289 -0.000135075 3 7 0.000578631 0.000110815 0.000133526 4 6 -0.000750409 -0.000248779 -0.000462625 5 6 -0.000021294 0.000141006 -0.000352743 6 6 -0.000057430 0.000135380 0.000352603 7 1 0.000096628 -0.000100764 -0.000027382 8 1 0.000114869 -0.000102804 0.000027358 9 1 -0.000067711 0.000141124 -0.000041390 10 1 -0.000104439 -0.000037520 0.000009488 11 1 0.000258446 0.000011779 0.000071885 12 1 0.000301766 0.000021001 -0.000073371 13 1 -0.000061325 0.000148776 0.000049257 14 1 -0.000113249 -0.000029093 -0.000014435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817069 RMS 0.000275023 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 224.0043072725 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) = -266.693614475 A.U. after 10 cycles Convg = 0.4746D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 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 -- -14.35446 -14.35175 -10.22817 -10.22440 -10.19198 Alpha occ. eigenvalues -- -10.18147 -0.98936 -0.84486 -0.73895 -0.71410 Alpha occ. eigenvalues -- -0.62173 -0.52134 -0.46935 -0.46892 -0.44696 Alpha occ. eigenvalues -- -0.42327 -0.41614 -0.38643 -0.37805 -0.34095 Alpha occ. eigenvalues -- -0.34006 -0.25278 -0.22779 Alpha virt. eigenvalues -- -0.01669 0.02910 0.11007 0.12523 0.13442 Alpha virt. eigenvalues -- 0.14407 0.16975 0.17277 0.18086 0.18746 Alpha virt. eigenvalues -- 0.20161 0.26851 0.31178 0.31856 0.40717 Alpha virt. eigenvalues -- 0.51192 0.52661 0.54991 0.55426 0.56775 Alpha virt. eigenvalues -- 0.61034 0.62646 0.63776 0.64362 0.67378 Alpha virt. eigenvalues -- 0.72116 0.73536 0.76237 0.79612 0.81686 Alpha virt. eigenvalues -- 0.82224 0.84222 0.87013 0.87806 0.88185 Alpha virt. eigenvalues -- 0.89059 0.91702 0.92085 0.93801 0.97820 Alpha virt. eigenvalues -- 0.98459 1.02810 1.16752 1.23739 1.30605 Alpha virt. eigenvalues -- 1.31571 1.43462 1.44649 1.49644 1.52468 Alpha virt. eigenvalues -- 1.55964 1.63736 1.70211 1.74913 1.82122 Alpha virt. eigenvalues -- 1.83638 1.93410 1.97988 1.98218 2.06704 Alpha virt. eigenvalues -- 2.12509 2.17553 2.21742 2.21767 2.27057 Alpha virt. eigenvalues -- 2.27972 2.34000 2.40873 2.46406 2.47420 Alpha virt. eigenvalues -- 2.55138 2.55556 2.65027 2.75369 2.82200 Alpha virt. eigenvalues -- 3.05516 3.05706 3.86995 3.95180 4.11687 Alpha virt. eigenvalues -- 4.13498 4.35068 4.40172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801471 0.573483 -0.077565 -0.001460 0.335759 0.003896 2 N 0.573483 6.655353 0.185683 -0.076738 -0.048332 -0.020663 3 N -0.077565 0.185683 6.670690 0.569339 -0.021100 -0.048970 4 C -0.001460 -0.076738 0.569339 4.793861 0.003869 0.342346 5 C 0.335759 -0.048332 -0.021100 0.003869 5.206128 -0.000150 6 C 0.003896 -0.020663 -0.048970 0.342346 -0.000150 5.193503 7 H 0.377695 -0.050485 0.006188 -0.000588 -0.074306 0.000031 8 H -0.000573 0.006065 -0.050606 0.378652 0.000026 -0.069203 9 H -0.027969 -0.001142 0.000363 0.000335 0.366711 -0.000057 10 H -0.031768 -0.012111 0.019346 -0.000314 0.371327 0.000187 11 H -0.025726 0.002526 0.000832 -0.000062 0.359435 0.000004 12 H -0.000061 0.000774 0.002509 -0.024856 0.000004 0.364224 13 H 0.000331 0.000317 -0.001019 -0.028043 -0.000059 0.365961 14 H -0.000359 0.018332 -0.012089 -0.032170 0.000183 0.371584 7 8 9 10 11 12 1 C 0.377695 -0.000573 -0.027969 -0.031768 -0.025726 -0.000061 2 N -0.050485 0.006065 -0.001142 -0.012111 0.002526 0.000774 3 N 0.006188 -0.050606 0.000363 0.019346 0.000832 0.002509 4 C -0.000588 0.378652 0.000335 -0.000314 -0.000062 -0.024856 5 C -0.074306 0.000026 0.366711 0.371327 0.359435 0.000004 6 C 0.000031 -0.069203 -0.000057 0.000187 0.000004 0.364224 7 H 0.598158 0.000013 0.002130 0.003470 -0.001145 0.000000 8 H 0.000013 0.580397 0.000001 -0.000058 0.000000 -0.001298 9 H 0.002130 0.000001 0.551186 -0.027211 -0.032033 0.000000 10 H 0.003470 -0.000058 -0.027211 0.507395 -0.023409 -0.000001 11 H -0.001145 0.000000 -0.032033 -0.023409 0.571301 0.000000 12 H 0.000000 -0.001298 0.000000 -0.000001 0.000000 0.541292 13 H 0.000001 0.001937 -0.000007 -0.000014 0.000000 -0.029718 14 H -0.000050 0.003441 -0.000012 0.000016 -0.000001 -0.022544 13 14 1 C 0.000331 -0.000359 2 N 0.000317 0.018332 3 N -0.001019 -0.012089 4 C -0.028043 -0.032170 5 C -0.000059 0.000183 6 C 0.365961 0.371584 7 H 0.000001 -0.000050 8 H 0.001937 0.003441 9 H -0.000007 -0.000012 10 H -0.000014 0.000016 11 H 0.000000 -0.000001 12 H -0.029718 -0.022544 13 H 0.548028 -0.027406 14 H -0.027406 0.509489 Mulliken atomic charges: 1 1 C 0.072846 2 N -0.233061 3 N -0.243601 4 C 0.075828 5 C -0.499494 6 C -0.502693 7 H 0.138889 8 H 0.151207 9 H 0.167704 10 H 0.193144 11 H 0.148279 12 H 0.169676 13 H 0.169690 14 H 0.191586 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211734 2 N -0.233061 3 N -0.243601 4 C 0.227035 5 C 0.009634 6 C 0.028258 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.295179 2 N -0.262308 3 N -0.293669 4 C 0.324132 5 C -0.020389 6 C -0.032737 7 H -0.038064 8 H -0.026851 9 H -0.004127 10 H 0.032122 11 H -0.013634 12 H 0.008022 13 H 0.002330 14 H 0.029995 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.257115 2 N -0.262308 3 N -0.293669 4 C 0.297281 5 C -0.006028 6 C 0.007609 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.4621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4117 Y= -0.0368 Z= 1.9736 Tot= 2.0164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8902 YY= -37.3098 ZZ= -38.4369 XY= -1.5339 XZ= 0.0881 YZ= 0.0265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3221 YY= -2.0975 ZZ= -3.2246 XY= -1.5339 XZ= 0.0881 YZ= 0.0265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0976 YYY= -0.2046 ZZZ= 3.4312 XYY= 0.5119 XXY= -0.0084 XXZ= 0.4871 XZZ= 0.3461 YZZ= 0.0046 YYZ= 0.9217 XYZ= 0.5932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.6976 YYYY= -139.0783 ZZZZ= -107.1296 XXXY= -8.6289 XXXZ= 1.2834 YYYX= -7.1087 YYYZ= 0.0831 ZZZX= 0.2941 ZZZY= 0.0672 XXYY= -130.6310 XXZZ= -132.7233 YYZZ= -46.2519 XXYZ= 0.3423 YYXZ= 0.0492 ZZXY= 0.2892 N-N= 2.240043072725D+02 E-N=-1.066923234175D+03 KE= 2.641114437300D+02 Exact polarizability: 85.702 -7.609 48.440 -0.039 0.019 40.209 Approx polarizability: 116.812 -14.155 69.564 -0.200 0.124 60.501 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751604 0.000249680 -0.000459878 2 7 -0.000579276 -0.000111410 0.000132556 3 7 -0.000643215 -0.000072831 -0.000134107 4 6 0.000818703 0.000263833 0.000460195 5 6 0.000058494 -0.000136645 0.000351396 6 6 0.000021397 -0.000141786 -0.000351730 7 1 -0.000115082 0.000102694 0.000027349 8 1 -0.000096848 0.000100681 -0.000027323 9 1 0.000060634 -0.000147784 0.000049015 10 1 0.000113046 0.000029260 -0.000014124 11 1 -0.000302243 -0.000021094 -0.000073566 12 1 -0.000258713 -0.000012342 0.000072472 13 1 0.000067264 -0.000140099 -0.000041557 14 1 0.000104235 0.000037844 0.000009302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818703 RMS 0.000275040 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 224.0043072725 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) = -266.693548056 A.U. after 10 cycles Convg = 0.1969D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35375 -14.35245 -10.22713 -10.22544 -10.18807 Alpha occ. eigenvalues -- -10.18538 -0.98935 -0.84484 -0.73831 -0.71472 Alpha occ. eigenvalues -- -0.62172 -0.52124 -0.46929 -0.46864 -0.44702 Alpha occ. eigenvalues -- -0.42071 -0.41888 -0.38318 -0.38137 -0.34097 Alpha occ. eigenvalues -- -0.34014 -0.25280 -0.22779 Alpha virt. eigenvalues -- -0.01661 0.02903 0.11347 0.12216 0.13633 Alpha virt. eigenvalues -- 0.14169 0.17117 0.17711 0.17897 0.18400 Alpha virt. eigenvalues -- 0.20144 0.26862 0.31182 0.31841 0.40707 Alpha virt. eigenvalues -- 0.51214 0.52737 0.54980 0.55365 0.56778 Alpha virt. eigenvalues -- 0.61090 0.62643 0.63775 0.64290 0.67383 Alpha virt. eigenvalues -- 0.72117 0.73542 0.76260 0.79582 0.81723 Alpha virt. eigenvalues -- 0.82181 0.84255 0.87177 0.87716 0.88153 Alpha virt. eigenvalues -- 0.89007 0.91878 0.92048 0.93670 0.97851 Alpha virt. eigenvalues -- 0.98397 1.02811 1.16753 1.23755 1.30605 Alpha virt. eigenvalues -- 1.31562 1.43491 1.44623 1.49643 1.52471 Alpha virt. eigenvalues -- 1.55956 1.63736 1.70222 1.74913 1.82169 Alpha virt. eigenvalues -- 1.83587 1.93411 1.98072 1.98138 2.06702 Alpha virt. eigenvalues -- 2.12517 2.17568 2.21717 2.21769 2.27217 Alpha virt. eigenvalues -- 2.27822 2.33992 2.40871 2.46411 2.47422 Alpha virt. eigenvalues -- 2.55190 2.55496 2.65026 2.75369 2.82201 Alpha virt. eigenvalues -- 3.05588 3.05634 3.86996 3.95181 4.11758 Alpha virt. eigenvalues -- 4.13428 4.35095 4.40144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.799355 0.570380 -0.077389 -0.001466 0.341031 0.003920 2 N 0.570380 6.669171 0.185599 -0.076858 -0.048729 -0.021617 3 N -0.077389 0.185599 6.656947 0.572603 -0.020164 -0.048579 4 C -0.001466 -0.076858 0.572603 4.795727 0.003846 0.337153 5 C 0.341031 -0.048729 -0.020164 0.003846 5.195816 -0.000150 6 C 0.003920 -0.021617 -0.048579 0.337153 -0.000150 5.203506 7 H 0.376338 -0.051742 0.006160 -0.000590 -0.072011 0.000028 8 H -0.000571 0.006092 -0.049388 0.379890 0.000029 -0.071424 9 H -0.028472 -0.001088 0.000322 0.000326 0.366305 -0.000058 10 H -0.031625 -0.012125 0.018587 -0.000324 0.372671 0.000185 11 H -0.025552 0.002583 0.000793 -0.000061 0.361903 0.000004 12 H -0.000062 0.000812 0.002453 -0.025026 0.000004 0.362059 13 H 0.000341 0.000358 -0.001074 -0.027538 -0.000058 0.366373 14 H -0.000351 0.019064 -0.012063 -0.032294 0.000185 0.370121 7 8 9 10 11 12 1 C 0.376338 -0.000571 -0.028472 -0.031625 -0.025552 -0.000062 2 N -0.051742 0.006092 -0.001088 -0.012125 0.002583 0.000812 3 N 0.006160 -0.049388 0.000322 0.018587 0.000793 0.002453 4 C -0.000590 0.379890 0.000326 -0.000324 -0.000061 -0.025026 5 C -0.072011 0.000029 0.366305 0.372671 0.361903 0.000004 6 C 0.000028 -0.071424 -0.000058 0.000185 0.000004 0.362059 7 H 0.601377 0.000013 0.002091 0.003469 -0.001297 0.000000 8 H 0.000013 0.577321 0.000001 -0.000056 0.000000 -0.001154 9 H 0.002091 0.000001 0.549903 -0.026607 -0.031009 0.000000 10 H 0.003469 -0.000056 -0.026607 0.498477 -0.022468 -0.000001 11 H -0.001297 0.000000 -0.031009 -0.022468 0.556477 0.000000 12 H 0.000000 -0.001154 0.000000 -0.000001 0.000000 0.555695 13 H 0.000001 0.001976 -0.000007 -0.000013 0.000000 -0.030724 14 H -0.000053 0.003442 -0.000013 0.000016 -0.000001 -0.023494 13 14 1 C 0.000341 -0.000351 2 N 0.000358 0.019064 3 N -0.001074 -0.012063 4 C -0.027538 -0.032294 5 C -0.000058 0.000185 6 C 0.366373 0.370121 7 H 0.000001 -0.000053 8 H 0.001976 0.003442 9 H -0.000007 -0.000013 10 H -0.000013 0.000016 11 H 0.000000 -0.000001 12 H -0.030724 -0.023494 13 H 0.549294 -0.028006 14 H -0.028006 0.518584 Mulliken atomic charges: 1 1 C 0.074124 2 N -0.241900 3 N -0.234806 4 C 0.074613 5 C -0.500680 6 C -0.501521 7 H 0.136218 8 H 0.153829 9 H 0.168306 10 H 0.199813 11 H 0.158628 12 H 0.159437 13 H 0.169077 14 H 0.184863 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.210341 2 N -0.241900 3 N -0.234806 4 C 0.228442 5 C 0.026068 6 C 0.011856 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.310386 2 N -0.279290 3 N -0.276728 4 C 0.309017 5 C -0.028603 6 C -0.024551 7 H -0.040588 8 H -0.024415 9 H -0.000533 10 H 0.036264 11 H -0.002355 12 H -0.003142 13 H -0.001268 14 H 0.025806 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269797 2 N -0.279290 3 N -0.276728 4 C 0.284602 5 C 0.004773 6 C -0.003155 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.4602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0367 Y= -0.2329 Z= 1.9737 Tot= 1.9878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8864 YY= -37.3110 ZZ= -38.4369 XY= -1.5337 XZ= -0.0418 YZ= 0.0106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3250 YY= -2.0996 ZZ= -3.2255 XY= -1.5337 XZ= -0.0418 YZ= 0.0106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1659 YYY= -0.8352 ZZZ= 3.4316 XYY= 0.1151 XXY= -0.8671 XXZ= 0.4882 XZZ= 0.0188 YZZ= -0.1512 YYZ= 0.9223 XYZ= 0.5930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.6214 YYYY= -139.0863 ZZZZ= -107.1294 XXXY= -8.6236 XXXZ= -0.2719 YYYX= -7.1072 YYYZ= 0.0803 ZZZX= -0.0743 ZZZY= -0.0009 XXYY= -130.6325 XXZZ= -132.7202 YYZZ= -46.2526 XXYZ= -0.1167 YYXZ= -0.1974 ZZXY= 0.2896 N-N= 2.240043072725D+02 E-N=-1.066923302596D+03 KE= 2.641114516974D+02 Exact polarizability: 85.694 -7.610 48.440 -0.020 -0.031 40.208 Approx polarizability: 116.800 -14.155 69.561 -0.070 0.009 60.499 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018413 -0.000779151 0.000293021 2 7 0.000176317 0.000536043 -0.000053354 3 7 0.000168388 0.000531398 0.000054574 4 6 -0.000020780 -0.000756585 -0.000293172 5 6 0.000031731 0.000226457 -0.000139394 6 6 0.000031768 0.000216635 0.000144570 7 1 -0.000125569 0.000218571 -0.000089876 8 1 -0.000112204 0.000196881 0.000087146 9 1 0.000032212 -0.000131138 0.000014644 10 1 -0.000094785 0.000047124 0.000066459 11 1 0.000001157 -0.000134229 -0.000014740 12 1 0.000001098 -0.000123194 0.000013682 13 1 0.000029437 -0.000123199 -0.000012847 14 1 -0.000100358 0.000074388 -0.000070714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779151 RMS 0.000237180 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 224.0043072725 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) = -266.693547653 A.U. after 10 cycles Convg = 0.1968D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35375 -14.35244 -10.22713 -10.22544 -10.18807 Alpha occ. eigenvalues -- -10.18538 -0.98935 -0.84484 -0.73831 -0.71472 Alpha occ. eigenvalues -- -0.62172 -0.52124 -0.46929 -0.46864 -0.44702 Alpha occ. eigenvalues -- -0.42071 -0.41889 -0.38318 -0.38137 -0.34097 Alpha occ. eigenvalues -- -0.34014 -0.25280 -0.22779 Alpha virt. eigenvalues -- -0.01661 0.02903 0.11347 0.12216 0.13633 Alpha virt. eigenvalues -- 0.14169 0.17117 0.17712 0.17896 0.18401 Alpha virt. eigenvalues -- 0.20144 0.26862 0.31182 0.31841 0.40707 Alpha virt. eigenvalues -- 0.51214 0.52737 0.54980 0.55365 0.56778 Alpha virt. eigenvalues -- 0.61090 0.62643 0.63774 0.64290 0.67383 Alpha virt. eigenvalues -- 0.72117 0.73542 0.76259 0.79582 0.81723 Alpha virt. eigenvalues -- 0.82181 0.84255 0.87178 0.87715 0.88152 Alpha virt. eigenvalues -- 0.89007 0.91878 0.92049 0.93670 0.97851 Alpha virt. eigenvalues -- 0.98396 1.02810 1.16753 1.23755 1.30605 Alpha virt. eigenvalues -- 1.31562 1.43491 1.44623 1.49643 1.52471 Alpha virt. eigenvalues -- 1.55956 1.63736 1.70222 1.74913 1.82169 Alpha virt. eigenvalues -- 1.83587 1.93411 1.98074 1.98136 2.06702 Alpha virt. eigenvalues -- 2.12517 2.17568 2.21717 2.21769 2.27217 Alpha virt. eigenvalues -- 2.27822 2.33992 2.40871 2.46411 2.47422 Alpha virt. eigenvalues -- 2.55190 2.55496 2.65026 2.75369 2.82201 Alpha virt. eigenvalues -- 3.05588 3.05633 3.86996 3.95181 4.11758 Alpha virt. eigenvalues -- 4.13428 4.35095 4.40144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.795751 0.572594 -0.076870 -0.001466 0.337162 0.003844 2 N 0.572594 6.656940 0.185599 -0.077378 -0.048586 -0.020168 3 N -0.076870 0.185599 6.669173 0.570390 -0.021612 -0.048721 4 C -0.001466 -0.077378 0.570390 4.799331 0.003922 0.341020 5 C 0.337162 -0.048586 -0.021612 0.003922 5.203482 -0.000150 6 C 0.003844 -0.020168 -0.048721 0.341020 -0.000150 5.195842 7 H 0.379894 -0.049387 0.006092 -0.000571 -0.071420 0.000029 8 H -0.000590 0.006161 -0.051743 0.376333 0.000028 -0.072015 9 H -0.027540 -0.001078 0.000358 0.000342 0.366379 -0.000058 10 H -0.032296 -0.012061 0.019061 -0.000352 0.370120 0.000185 11 H -0.025020 0.002455 0.000812 -0.000062 0.362057 0.000004 12 H -0.000061 0.000793 0.002581 -0.025558 0.000004 0.361907 13 H 0.000325 0.000322 -0.001084 -0.028471 -0.000058 0.366297 14 H -0.000323 0.018590 -0.012127 -0.031623 0.000185 0.372673 7 8 9 10 11 12 1 C 0.379894 -0.000590 -0.027540 -0.032296 -0.025020 -0.000061 2 N -0.049387 0.006161 -0.001078 -0.012061 0.002455 0.000793 3 N 0.006092 -0.051743 0.000358 0.019061 0.000812 0.002581 4 C -0.000571 0.376333 0.000342 -0.000352 -0.000062 -0.025558 5 C -0.071420 0.000028 0.366379 0.370120 0.362057 0.000004 6 C 0.000029 -0.072015 -0.000058 0.000185 0.000004 0.361907 7 H 0.577308 0.000013 0.001978 0.003442 -0.001156 0.000000 8 H 0.000013 0.601390 0.000001 -0.000053 0.000000 -0.001295 9 H 0.001978 0.000001 0.549292 -0.028008 -0.030723 0.000000 10 H 0.003442 -0.000053 -0.028008 0.518588 -0.023495 -0.000001 11 H -0.001156 0.000000 -0.030723 -0.023495 0.555702 0.000000 12 H 0.000000 -0.001295 0.000000 -0.000001 0.000000 0.556461 13 H 0.000001 0.002089 -0.000007 -0.000013 0.000000 -0.031009 14 H -0.000056 0.003470 -0.000013 0.000016 -0.000001 -0.022467 13 14 1 C 0.000325 -0.000323 2 N 0.000322 0.018590 3 N -0.001084 -0.012127 4 C -0.028471 -0.031623 5 C -0.000058 0.000185 6 C 0.366297 0.372673 7 H 0.000001 -0.000056 8 H 0.002089 0.003470 9 H -0.000007 -0.000013 10 H -0.000013 0.000016 11 H 0.000000 -0.000001 12 H -0.031009 -0.022467 13 H 0.549920 -0.026606 14 H -0.026606 0.498472 Mulliken atomic charges: 1 1 C 0.074596 2 N -0.234794 3 N -0.241910 4 C 0.074141 5 C -0.501513 6 C -0.500688 7 H 0.153834 8 H 0.136213 9 H 0.169078 10 H 0.184867 11 H 0.159428 12 H 0.158644 13 H 0.168295 14 H 0.199810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.228430 2 N -0.234794 3 N -0.241910 4 C 0.210354 5 C 0.011860 6 C 0.026061 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.308996 2 N -0.276744 3 N -0.279270 4 C 0.310405 5 C -0.024495 6 C -0.028657 7 H -0.024406 8 H -0.040597 9 H -0.001282 10 H 0.025798 11 H -0.003151 12 H -0.002341 13 H -0.000527 14 H 0.036271 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.284590 2 N -0.276744 3 N -0.279270 4 C 0.269808 5 C -0.003129 6 C 0.004745 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.4603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0364 Y= 0.2324 Z= 1.9737 Tot= 1.9877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8864 YY= -37.3110 ZZ= -38.4370 XY= -1.5337 XZ= 0.0416 YZ= -0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3251 YY= -2.0995 ZZ= -3.2255 XY= -1.5337 XZ= 0.0416 YZ= -0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1636 YYY= 0.8347 ZZZ= 3.4314 XYY= -0.1163 XXY= 0.8680 XXZ= 0.4882 XZZ= -0.0171 YZZ= 0.1494 YYZ= 0.9224 XYZ= 0.5930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.6201 YYYY= -139.0863 ZZZZ= -107.1298 XXXY= -8.6237 XXXZ= 0.2627 YYYX= -7.1074 YYYZ= -0.0748 ZZZX= 0.0787 ZZZY= -0.0041 XXYY= -130.6326 XXZZ= -132.7205 YYZZ= -46.2526 XXYZ= 0.1173 YYXZ= 0.1973 ZZXY= 0.2895 N-N= 2.240043072725D+02 E-N=-1.066923294735D+03 KE= 2.641114518812D+02 Exact polarizability: 85.693 -7.610 48.440 0.019 0.031 40.208 Approx polarizability: 116.800 -14.155 69.561 0.069 -0.009 60.499 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022268 0.000757489 -0.000290362 2 7 -0.000169038 -0.000532134 0.000053587 3 7 -0.000176938 -0.000536444 -0.000052411 4 6 0.000019751 0.000779769 0.000290378 5 6 -0.000031183 -0.000217785 0.000143382 6 6 -0.000031134 -0.000227341 -0.000138377 7 1 0.000111990 -0.000196976 0.000087059 8 1 0.000125350 -0.000218671 -0.000089896 9 1 -0.000030008 0.000124242 -0.000012691 10 1 0.000100048 -0.000074105 -0.000070602 11 1 -0.000001389 0.000122822 0.000013304 12 1 -0.000001613 0.000133943 -0.000014323 13 1 -0.000032793 0.000132104 0.000014871 14 1 0.000094690 -0.000046913 0.000066081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779769 RMS 0.000237234 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 224.0043072725 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) = -266.692065867 A.U. after 9 cycles Convg = 0.4309D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35307 -14.35288 -10.22620 -10.22620 -10.18837 Alpha occ. eigenvalues -- -10.18837 -0.98915 -0.84480 -0.73942 -0.71595 Alpha occ. eigenvalues -- -0.62188 -0.52161 -0.46964 -0.46935 -0.44760 Alpha occ. eigenvalues -- -0.42187 -0.42113 -0.38384 -0.38247 -0.34102 Alpha occ. eigenvalues -- -0.34049 -0.25252 -0.22748 Alpha virt. eigenvalues -- -0.01675 0.02904 0.11128 0.12119 0.13509 Alpha virt. eigenvalues -- 0.14038 0.17066 0.17523 0.17621 0.18311 Alpha virt. eigenvalues -- 0.20062 0.26748 0.31183 0.31780 0.40701 Alpha virt. eigenvalues -- 0.51161 0.52625 0.54883 0.55302 0.56653 Alpha virt. eigenvalues -- 0.60977 0.62661 0.63750 0.64206 0.67385 Alpha virt. eigenvalues -- 0.72196 0.73545 0.76229 0.79477 0.81674 Alpha virt. eigenvalues -- 0.82253 0.84214 0.87025 0.87542 0.88196 Alpha virt. eigenvalues -- 0.88917 0.91848 0.91882 0.93506 0.97874 Alpha virt. eigenvalues -- 0.98260 1.02835 1.16837 1.23729 1.30576 Alpha virt. eigenvalues -- 1.31471 1.43432 1.44596 1.49597 1.52454 Alpha virt. eigenvalues -- 1.55959 1.63750 1.70203 1.74835 1.82109 Alpha virt. eigenvalues -- 1.83530 1.93357 1.98009 1.98134 2.06628 Alpha virt. eigenvalues -- 2.12478 2.17471 2.21626 2.21735 2.27129 Alpha virt. eigenvalues -- 2.27691 2.33975 2.40817 2.46398 2.47352 Alpha virt. eigenvalues -- 2.55183 2.55460 2.65055 2.75380 2.82222 Alpha virt. eigenvalues -- 3.05605 3.05653 3.87044 3.95220 4.11700 Alpha virt. eigenvalues -- 4.13347 4.34994 4.40070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797852 0.572107 -0.076428 -0.001941 0.336932 0.003959 2 N 0.572107 6.657050 0.185675 -0.076416 -0.048346 -0.021239 3 N -0.076428 0.185675 6.657054 0.572116 -0.021234 -0.048339 4 C -0.001941 -0.076416 0.572116 4.797828 0.003961 0.336922 5 C 0.336932 -0.048346 -0.021234 0.003961 5.203770 -0.000149 6 C 0.003959 -0.021239 -0.048339 0.336922 -0.000149 5.203795 7 H 0.378584 -0.050027 0.006133 -0.000580 -0.072504 0.000028 8 H -0.000580 0.006133 -0.050027 0.378580 0.000028 -0.072509 9 H -0.028444 -0.001083 0.000344 0.000347 0.364210 -0.000060 10 H -0.031762 -0.011938 0.018934 -0.000350 0.371784 0.000189 11 H -0.025096 0.002420 0.000813 -0.000062 0.362562 0.000004 12 H -0.000062 0.000813 0.002418 -0.025102 0.000004 0.362566 13 H 0.000346 0.000343 -0.001079 -0.028442 -0.000060 0.364203 14 H -0.000350 0.018937 -0.011940 -0.031760 0.000189 0.371784 7 8 9 10 11 12 1 C 0.378584 -0.000580 -0.028444 -0.031762 -0.025096 -0.000062 2 N -0.050027 0.006133 -0.001083 -0.011938 0.002420 0.000813 3 N 0.006133 -0.050027 0.000344 0.018934 0.000813 0.002418 4 C -0.000580 0.378580 0.000347 -0.000350 -0.000062 -0.025102 5 C -0.072504 0.000028 0.364210 0.371784 0.362562 0.000004 6 C 0.000028 -0.072509 -0.000060 0.000189 0.000004 0.362566 7 H 0.588045 0.000013 0.002103 0.003407 -0.001128 0.000000 8 H 0.000013 0.588056 0.000001 -0.000056 0.000000 -0.001125 9 H 0.002103 0.000001 0.562993 -0.027935 -0.031704 0.000000 10 H 0.003407 -0.000056 -0.027935 0.505426 -0.022372 -0.000001 11 H -0.001128 0.000000 -0.031704 -0.022372 0.553773 0.000000 12 H 0.000000 -0.001125 0.000000 -0.000001 0.000000 0.553756 13 H 0.000001 0.002101 -0.000007 -0.000014 0.000000 -0.031704 14 H -0.000056 0.003407 -0.000014 0.000016 -0.000001 -0.022371 13 14 1 C 0.000346 -0.000350 2 N 0.000343 0.018937 3 N -0.001079 -0.011940 4 C -0.028442 -0.031760 5 C -0.000060 0.000189 6 C 0.364203 0.371784 7 H 0.000001 -0.000056 8 H 0.002101 0.003407 9 H -0.000007 -0.000014 10 H -0.000014 0.000016 11 H 0.000000 -0.000001 12 H -0.031704 -0.022371 13 H 0.563004 -0.027934 14 H -0.027934 0.505429 Mulliken atomic charges: 1 1 C 0.074882 2 N -0.234429 3 N -0.234439 4 C 0.074899 5 C -0.501146 6 C -0.501154 7 H 0.145981 8 H 0.145978 9 H 0.159249 10 H 0.194672 11 H 0.160792 12 H 0.160809 13 H 0.159242 14 H 0.194663 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220863 2 N -0.234429 3 N -0.234439 4 C 0.220877 5 C 0.013567 6 C 0.013561 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.306366 2 N -0.272402 3 N -0.272384 4 C 0.306386 5 C -0.023419 6 C -0.023473 7 H -0.031544 8 H -0.031551 9 H -0.009304 10 H 0.032508 11 H -0.002208 12 H -0.002193 13 H -0.009295 14 H 0.032512 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274822 2 N -0.272402 3 N -0.272384 4 C 0.274835 5 C -0.002422 6 C -0.002450 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 1.7802 Tot= 1.7802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9716 YY= -37.2737 ZZ= -38.5698 XY= -1.5607 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3001 YY= -2.0020 ZZ= -3.2981 XY= -1.5607 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0003 ZZZ= 2.8067 XYY= -0.0006 XXY= 0.0005 XXZ= -0.2067 XZZ= 0.0008 YZZ= -0.0008 YYZ= 0.7647 XYZ= 0.5326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.8250 YYYY= -138.8750 ZZZZ= -108.0110 XXXY= -8.7940 XXXZ= -0.0050 YYYX= -7.1812 YYYZ= 0.0028 ZZZX= 0.0020 ZZZY= -0.0023 XXYY= -130.6150 XXZZ= -133.6534 YYZZ= -46.2885 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0851 N-N= 2.240043072725D+02 E-N=-1.066895769649D+03 KE= 2.641108186418D+02 Exact polarizability: 85.730 -7.628 48.406 -0.001 0.000 40.337 Approx polarizability: 116.917 -14.227 69.539 -0.001 0.000 60.664 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292805 0.000377585 -0.000198953 2 7 0.000036679 -0.000537690 0.000425045 3 7 -0.000037312 0.000537151 0.000426080 4 6 -0.000291448 -0.000376897 -0.000201718 5 6 -0.000107372 -0.000180565 -0.000044782 6 6 0.000108142 0.000179568 -0.000043711 7 1 -0.000022030 -0.000076812 -0.000130784 8 1 0.000021791 0.000076767 -0.000130708 9 1 0.000057299 0.000010926 0.000213861 10 1 -0.000050922 0.000017746 -0.000128472 11 1 0.000034338 -0.000065428 -0.000135734 12 1 -0.000034907 0.000065147 -0.000135255 13 1 -0.000057694 -0.000010136 0.000213927 14 1 0.000050631 -0.000017362 -0.000128795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537690 RMS 0.000207131 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. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0043072725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 224.0043072725 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) = -266.695000455 A.U. after 9 cycles Convg = 0.4319D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 106 NOA= 23 NOB= 23 NVA= 83 NVB= 83 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35331 -14.35312 -10.22636 -10.22636 -10.18507 Alpha occ. eigenvalues -- -10.18507 -0.98954 -0.84488 -0.73713 -0.71355 Alpha occ. eigenvalues -- -0.62155 -0.52084 -0.46885 -0.46799 -0.44644 Alpha occ. eigenvalues -- -0.41833 -0.41781 -0.38198 -0.38089 -0.34088 Alpha occ. eigenvalues -- -0.33979 -0.25308 -0.22811 Alpha virt. eigenvalues -- -0.01645 0.02901 0.11584 0.12342 0.13782 Alpha virt. eigenvalues -- 0.14287 0.17225 0.17919 0.18105 0.18446 Alpha virt. eigenvalues -- 0.20217 0.26974 0.31198 0.31882 0.40714 Alpha virt. eigenvalues -- 0.51270 0.52858 0.55036 0.55463 0.56901 Alpha virt. eigenvalues -- 0.61202 0.62631 0.63824 0.64341 0.67379 Alpha virt. eigenvalues -- 0.72040 0.73537 0.76294 0.79686 0.81776 Alpha virt. eigenvalues -- 0.82119 0.84292 0.87349 0.87868 0.88183 Alpha virt. eigenvalues -- 0.89034 0.91895 0.92224 0.93822 0.98035 Alpha virt. eigenvalues -- 0.98330 1.02783 1.16669 1.23779 1.30631 Alpha virt. eigenvalues -- 1.31660 1.43549 1.44651 1.49691 1.52489 Alpha virt. eigenvalues -- 1.55951 1.63723 1.70240 1.74991 1.82229 Alpha virt. eigenvalues -- 1.83645 1.93466 1.98128 1.98150 2.06776 Alpha virt. eigenvalues -- 2.12556 2.17669 2.21788 2.21820 2.27336 Alpha virt. eigenvalues -- 2.27923 2.34011 2.40925 2.46426 2.47493 Alpha virt. eigenvalues -- 2.55210 2.55520 2.64997 2.75359 2.82179 Alpha virt. eigenvalues -- 3.05574 3.05611 3.86950 3.95140 4.11817 Alpha virt. eigenvalues -- 4.13511 4.35197 4.40218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797179 0.570818 -0.077852 -0.000997 0.341302 0.003805 2 N 0.570818 6.668996 0.185632 -0.077841 -0.048958 -0.020538 3 N -0.077852 0.185632 6.669000 0.570827 -0.020533 -0.048951 4 C -0.000997 -0.077841 0.570827 4.797155 0.003806 0.341292 5 C 0.341302 -0.048958 -0.020533 0.003806 5.195550 -0.000150 6 C 0.003805 -0.020538 -0.048951 0.341292 -0.000150 5.195575 7 H 0.377831 -0.051082 0.006120 -0.000581 -0.070933 0.000029 8 H -0.000581 0.006120 -0.051083 0.377826 0.000029 -0.070938 9 H -0.027575 -0.001080 0.000336 0.000321 0.368251 -0.000055 10 H -0.032153 -0.012256 0.018715 -0.000325 0.371147 0.000181 11 H -0.025478 0.002618 0.000792 -0.000061 0.361399 0.000004 12 H -0.000061 0.000792 0.002616 -0.025485 0.000004 0.361401 13 H 0.000320 0.000336 -0.001076 -0.027573 -0.000055 0.368244 14 H -0.000324 0.018718 -0.012257 -0.032151 0.000181 0.371149 7 8 9 10 11 12 1 C 0.377831 -0.000581 -0.027575 -0.032153 -0.025478 -0.000061 2 N -0.051082 0.006120 -0.001080 -0.012256 0.002618 0.000792 3 N 0.006120 -0.051083 0.000336 0.018715 0.000792 0.002616 4 C -0.000581 0.377826 0.000321 -0.000325 -0.000061 -0.025485 5 C -0.070933 0.000029 0.368251 0.371147 0.361399 0.000004 6 C 0.000029 -0.070938 -0.000055 0.000181 0.000004 0.361401 7 H 0.590344 0.000013 0.001966 0.003505 -0.001325 0.000000 8 H 0.000013 0.590360 0.000001 -0.000053 0.000000 -0.001323 9 H 0.001966 0.000001 0.536518 -0.026679 -0.030033 0.000000 10 H 0.003505 -0.000053 -0.026679 0.511436 -0.023591 -0.000001 11 H -0.001325 0.000000 -0.030033 -0.023591 0.558415 0.000000 12 H 0.000000 -0.001323 0.000000 -0.000001 0.000000 0.558411 13 H 0.000001 0.001964 -0.000007 -0.000013 0.000000 -0.030034 14 H -0.000053 0.003505 -0.000013 0.000016 -0.000001 -0.023590 13 14 1 C 0.000320 -0.000324 2 N 0.000336 0.018718 3 N -0.001076 -0.012257 4 C -0.027573 -0.032151 5 C -0.000055 0.000181 6 C 0.368244 0.371149 7 H 0.000001 -0.000053 8 H 0.001964 0.003505 9 H -0.000007 -0.000013 10 H -0.000013 0.000016 11 H 0.000000 -0.000001 12 H -0.030034 -0.023590 13 H 0.536527 -0.026677 14 H -0.026677 0.511424 Mulliken atomic charges: 1 1 C 0.073768 2 N -0.242275 3 N -0.242286 4 C 0.073785 5 C -0.501039 6 C -0.501048 7 H 0.144166 8 H 0.144160 9 H 0.178050 10 H 0.190071 11 H 0.157262 12 H 0.157270 13 H 0.178044 14 H 0.190073 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.217933 2 N -0.242275 3 N -0.242286 4 C 0.217944 5 C 0.024344 6 C 0.024340 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 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.312958 2 N -0.283658 3 N -0.283640 4 C 0.312978 5 C -0.029637 6 C -0.029692 7 H -0.033359 8 H -0.033369 9 H 0.007397 10 H 0.029608 11 H -0.003310 12 H -0.003303 13 H 0.007407 14 H 0.029619 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.279599 2 N -0.283658 3 N -0.283640 4 C 0.279609 5 C 0.004058 6 C 0.004032 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 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.3249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 2.1665 Tot= 2.1665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8005 YY= -37.3454 ZZ= -38.3064 XY= -1.5078 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3502 YY= -2.1946 ZZ= -3.1556 XY= -1.5078 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0002 ZZZ= 4.0503 XYY= -0.0006 XXY= 0.0005 XXZ= 1.1786 XZZ= 0.0009 YZZ= -0.0009 YYZ= 1.0791 XYZ= 0.6533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -635.4135 YYYY= -139.2754 ZZZZ= -106.2656 XXXY= -8.4630 XXXZ= -0.0042 YYYX= -7.0407 YYYZ= 0.0027 ZZZX= 0.0024 ZZZY= -0.0026 XXYY= -130.6356 XXZZ= -131.7969 YYZZ= -46.2167 XXYZ= 0.0002 YYXZ= -0.0001 ZZXY= 0.4917 N-N= 2.240043072725D+02 E-N=-1.066950970204D+03 KE= 2.641120712562D+02 Exact polarizability: 85.652 -7.590 48.468 -0.001 0.000 40.081 Approx polarizability: 116.675 -14.077 69.571 -0.001 0.000 60.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000296227 -0.000388518 0.000206736 2 7 -0.000034475 0.000536296 -0.000437171 3 7 0.000033838 -0.000536900 -0.000436280 4 6 0.000297689 0.000389349 0.000204037 5 6 0.000113310 0.000178875 0.000018693 6 6 -0.000112915 -0.000179889 0.000019838 7 1 0.000016589 0.000071302 0.000128414 8 1 -0.000016779 -0.000071455 0.000128405 9 1 -0.000055523 -0.000016913 -0.000180266 10 1 0.000054215 -0.000024957 0.000127370 11 1 -0.000035395 0.000055030 0.000136485 12 1 0.000035221 -0.000055416 0.000136793 13 1 0.000054775 0.000018131 -0.000180256 14 1 -0.000054325 0.000025065 0.000127203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536900 RMS 0.000207853 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.3313675874D-04 Isotropic polarizability= 58.11 Bohr**3. 1 2 3 1 0.856936D+02 2 -0.760921D+01 0.484373D+02 3 -0.562808D-03 0.121518D-03 0.402077D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.0546916841D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.2495963193D-03 Max difference in off-diagonal hyperpolarizabilities= 5.4327959079D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.351442D-01 K= 2 block: 1 2 1 0.112094D-01 2 -0.363538D-02 0.658249D-02 K= 3 block: 1 2 3 1 0.206043D+02 2 -0.101442D+02 -0.163392D+02 3 0.201322D-01 -0.253857D-01 0.675892D+02 Full mass-weighted force constant matrix: Low frequencies --- -22.8503 -8.2781 0.0003 0.0008 0.0010 11.5954 Low frequencies --- 44.2699 104.0974 106.5408 Diagonal vibrational polarizability: 3.5850587 2.3445253 43.4124680 Diagonal vibrational hyperpolarizability: 0.2219618 0.0038356 737.2277587 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 -- 44.2515 104.0967 106.4697 Red. masses -- 3.3741 1.0740 1.1096 Frc consts -- 0.0039 0.0069 0.0074 IR Inten -- 2.9348 0.2935 0.8330 Raman Activ -- 4.2974 1.1168 0.9697 Depolar (P) -- 0.6051 0.3775 0.7493 Depolar (U) -- 0.7540 0.5481 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.01 -0.01 -0.02 -0.02 0.00 -0.04 2 7 0.02 0.02 0.18 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 3 7 -0.02 -0.02 0.18 0.01 0.01 -0.02 -0.01 0.01 0.03 4 6 0.04 0.00 0.03 0.01 0.01 -0.01 -0.02 0.00 0.05 5 6 -0.18 -0.04 -0.18 -0.01 0.02 0.03 0.02 -0.01 -0.01 6 6 0.18 0.04 -0.18 0.01 -0.02 0.03 0.02 0.00 0.01 7 1 -0.01 0.02 0.05 -0.02 -0.02 -0.04 -0.04 -0.01 -0.08 8 1 0.01 -0.02 0.05 0.02 0.02 -0.04 -0.04 -0.01 0.08 9 1 -0.39 -0.09 -0.15 -0.32 0.30 0.06 0.40 -0.25 -0.05 10 1 -0.11 -0.02 -0.16 0.21 0.00 0.34 -0.21 0.00 -0.31 11 1 -0.14 -0.02 -0.39 0.03 -0.18 -0.27 -0.03 0.18 0.35 12 1 0.14 0.02 -0.39 -0.03 0.19 -0.29 -0.02 0.17 -0.33 13 1 0.39 0.09 -0.15 0.34 -0.32 0.06 0.38 -0.23 0.04 14 1 0.11 0.02 -0.16 -0.23 0.00 0.37 -0.20 0.00 0.29 4 5 6 A A A Frequencies -- 221.1119 253.8258 394.9650 Red. masses -- 2.4812 2.7249 2.9064 Frc consts -- 0.0715 0.1034 0.2671 IR Inten -- 1.4560 0.0008 3.8268 Raman Activ -- 1.7583 6.9671 4.9442 Depolar (P) -- 0.7500 0.4058 0.6855 Depolar (U) -- 0.8571 0.5773 0.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.09 0.13 0.07 0.11 -0.08 0.05 -0.15 2 7 0.07 -0.11 0.06 0.08 0.05 -0.01 0.06 0.03 0.17 3 7 0.07 -0.11 -0.06 -0.08 -0.05 -0.01 -0.06 -0.03 0.17 4 6 0.09 0.00 -0.09 -0.13 -0.07 0.11 0.08 -0.05 -0.15 5 6 -0.14 0.09 0.00 0.15 -0.06 -0.09 0.12 0.03 -0.03 6 6 -0.14 0.09 0.00 -0.15 0.06 -0.09 -0.12 -0.03 -0.03 7 1 0.24 0.08 0.15 0.16 0.10 0.29 -0.14 0.00 -0.34 8 1 0.24 0.08 -0.15 -0.16 -0.10 0.29 0.14 0.00 -0.34 9 1 -0.09 -0.06 0.00 -0.07 -0.11 -0.06 0.29 0.17 -0.05 10 1 -0.40 0.03 -0.12 0.35 0.02 -0.09 0.30 0.08 0.03 11 1 -0.12 0.39 0.04 0.18 -0.18 -0.29 0.08 -0.23 0.12 12 1 -0.12 0.39 -0.04 -0.18 0.18 -0.29 -0.08 0.23 0.13 13 1 -0.09 -0.06 0.00 0.07 0.11 -0.06 -0.29 -0.17 -0.05 14 1 -0.40 0.03 0.12 -0.35 -0.02 -0.09 -0.30 -0.08 0.03 7 8 9 A A A Frequencies -- 507.5959 654.3999 656.0253 Red. masses -- 3.5603 3.1334 2.3172 Frc consts -- 0.5405 0.7906 0.5876 IR Inten -- 6.4990 5.7614 6.2180 Raman Activ -- 1.3315 2.9484 10.3415 Depolar (P) -- 0.7500 0.7500 0.4461 Depolar (U) -- 0.8571 0.8571 0.6170 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.14 0.09 -0.07 0.06 0.08 -0.13 -0.08 2 7 -0.12 -0.13 -0.17 0.02 0.14 -0.19 0.12 0.09 0.02 3 7 -0.12 -0.13 0.17 0.02 0.14 0.19 -0.12 -0.09 0.02 4 6 0.04 0.13 -0.14 0.09 -0.07 -0.06 -0.08 0.13 -0.08 5 6 0.07 0.02 -0.06 -0.06 -0.07 0.06 -0.01 -0.04 0.00 6 6 0.07 0.02 0.06 -0.06 -0.07 -0.06 0.01 0.04 0.00 7 1 0.08 0.14 0.05 -0.15 -0.22 -0.12 0.13 -0.07 0.29 8 1 0.08 0.14 -0.05 -0.15 -0.22 0.12 -0.13 0.07 0.30 9 1 -0.13 -0.30 -0.02 -0.29 -0.16 0.09 0.07 0.29 -0.02 10 1 0.25 0.17 -0.30 -0.30 -0.16 0.06 -0.27 -0.23 0.28 11 1 0.10 -0.06 -0.25 0.00 0.26 -0.15 -0.01 0.18 0.09 12 1 0.10 -0.06 0.25 0.00 0.26 0.15 0.01 -0.18 0.09 13 1 -0.13 -0.30 0.02 -0.29 -0.16 -0.09 -0.08 -0.30 -0.02 14 1 0.25 0.17 0.30 -0.30 -0.16 -0.06 0.27 0.23 0.28 10 11 12 A A A Frequencies -- 827.7169 884.3467 903.3833 Red. masses -- 1.7542 1.2462 2.5289 Frc consts -- 0.7081 0.5742 1.2160 IR Inten -- 16.2537 6.1312 0.0362 Raman Activ -- 3.2844 7.6402 2.2631 Depolar (P) -- 0.5641 0.7500 0.3821 Depolar (U) -- 0.7213 0.8571 0.5529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 -0.02 0.00 0.04 0.02 0.02 0.07 0.01 2 7 -0.05 0.10 -0.03 0.03 -0.01 0.05 0.03 0.21 -0.04 3 7 0.05 -0.10 -0.03 0.03 -0.01 -0.05 -0.03 -0.21 -0.04 4 6 0.09 -0.07 -0.02 0.00 0.04 -0.02 -0.02 -0.07 0.01 5 6 -0.05 -0.02 0.00 -0.03 0.00 0.06 -0.04 -0.06 0.07 6 6 0.05 0.02 0.00 -0.03 0.00 -0.06 0.04 0.06 0.07 7 1 0.09 0.21 0.50 -0.15 -0.09 -0.55 -0.35 -0.15 -0.45 8 1 -0.09 -0.21 0.50 -0.15 -0.09 0.55 0.35 0.15 -0.45 9 1 0.15 0.11 -0.03 -0.11 -0.27 0.08 -0.17 -0.22 0.09 10 1 0.11 0.03 0.03 0.11 0.12 -0.15 -0.07 -0.03 -0.03 11 1 -0.11 -0.26 0.20 -0.02 -0.12 -0.06 -0.02 -0.01 -0.06 12 1 0.11 0.26 0.20 -0.02 -0.12 0.06 0.02 0.01 -0.06 13 1 -0.15 -0.11 -0.03 -0.11 -0.27 -0.08 0.17 0.22 0.09 14 1 -0.11 -0.03 0.03 0.11 0.12 0.15 0.07 0.03 -0.03 13 14 15 A A A Frequencies -- 953.1771 972.5279 1080.4081 Red. masses -- 1.9385 2.4312 1.5663 Frc consts -- 1.0377 1.3548 1.0772 IR Inten -- 8.3467 8.5094 1.9430 Raman Activ -- 1.0387 7.2517 0.3708 Depolar (P) -- 0.7500 0.1951 0.7500 Depolar (U) -- 0.8571 0.3264 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 0.07 0.06 -0.08 -0.05 -0.03 -0.10 2 7 -0.06 -0.01 0.06 0.12 -0.09 -0.01 0.00 0.00 0.02 3 7 -0.06 -0.01 -0.06 -0.12 0.09 -0.01 0.00 0.00 -0.02 4 6 -0.02 -0.08 -0.06 -0.07 -0.06 -0.08 -0.05 -0.03 0.10 5 6 0.12 0.07 -0.06 -0.11 -0.07 0.09 0.05 0.03 0.09 6 6 0.12 0.07 0.06 0.11 0.07 0.09 0.05 0.03 -0.09 7 1 -0.30 -0.25 -0.20 0.35 0.20 -0.11 0.13 0.09 0.28 8 1 -0.30 -0.25 0.20 -0.35 -0.20 -0.11 0.13 0.09 -0.28 9 1 -0.05 0.13 -0.04 -0.03 -0.26 0.09 -0.27 -0.33 0.14 10 1 -0.12 -0.03 -0.01 0.10 0.04 -0.03 -0.05 0.09 -0.22 11 1 0.16 0.41 -0.19 -0.13 -0.38 0.10 0.12 0.15 -0.28 12 1 0.16 0.41 0.19 0.13 0.38 0.10 0.12 0.15 0.28 13 1 -0.05 0.13 0.04 0.03 0.26 0.09 -0.27 -0.33 -0.14 14 1 -0.12 -0.03 0.01 -0.10 -0.04 -0.03 -0.05 0.09 0.22 16 17 18 A A A Frequencies -- 1081.6741 1136.3458 1150.1022 Red. masses -- 1.5763 2.1616 2.1097 Frc consts -- 1.0867 1.6445 1.6442 IR Inten -- 0.0023 14.0339 1.9944 Raman Activ -- 1.9316 1.9394 7.7270 Depolar (P) -- 0.2373 0.7500 0.4928 Depolar (U) -- 0.3836 0.8571 0.6602 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.10 0.00 0.17 -0.04 -0.03 0.16 -0.03 2 7 0.00 -0.02 -0.02 -0.01 -0.04 0.03 -0.02 -0.06 0.01 3 7 0.00 0.02 -0.02 -0.01 -0.04 -0.03 0.02 0.06 0.01 4 6 -0.06 -0.03 0.10 0.00 0.17 0.04 0.03 -0.16 -0.03 5 6 -0.06 -0.03 -0.08 0.06 -0.13 0.01 0.06 -0.12 0.00 6 6 0.06 0.03 -0.08 0.06 -0.13 -0.01 -0.06 0.12 0.00 7 1 -0.09 -0.08 -0.29 -0.05 0.15 -0.12 -0.03 0.17 0.00 8 1 0.09 0.08 -0.29 -0.05 0.15 0.12 0.03 -0.17 0.00 9 1 0.28 0.32 -0.13 -0.19 0.08 0.04 -0.16 0.14 0.01 10 1 0.06 -0.08 0.21 -0.38 -0.35 0.20 -0.37 -0.35 0.21 11 1 -0.13 -0.17 0.28 0.08 0.25 -0.03 0.07 0.26 0.00 12 1 0.13 0.17 0.28 0.08 0.25 0.03 -0.07 -0.26 0.00 13 1 -0.28 -0.32 -0.13 -0.19 0.08 -0.04 0.16 -0.14 0.01 14 1 -0.06 0.08 0.21 -0.38 -0.35 -0.20 0.37 0.35 0.21 19 20 21 A A A Frequencies -- 1389.4659 1402.9628 1427.4236 Red. masses -- 1.1783 1.2245 1.2555 Frc consts -- 1.3403 1.4200 1.5072 IR Inten -- 1.8962 0.7163 20.3219 Raman Activ -- 6.1610 24.0537 8.4692 Depolar (P) -- 0.7500 0.3699 0.7500 Depolar (U) -- 0.8571 0.5400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 2 7 0.05 -0.03 -0.01 0.05 -0.04 -0.01 -0.03 0.02 0.00 3 7 0.05 -0.03 0.01 -0.05 0.04 -0.01 -0.03 0.02 0.00 4 6 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 5 6 0.00 0.05 -0.02 0.01 0.06 -0.03 0.05 0.06 -0.05 6 6 0.00 0.05 0.02 -0.01 -0.06 -0.03 0.05 0.06 0.05 7 1 -0.52 -0.19 0.30 -0.42 -0.17 0.25 0.26 0.08 -0.14 8 1 -0.52 -0.19 -0.30 0.42 0.17 0.25 0.26 0.08 0.14 9 1 -0.07 -0.18 0.01 -0.11 -0.27 0.01 -0.20 -0.31 0.01 10 1 -0.08 -0.03 0.11 -0.13 -0.08 0.20 -0.21 -0.15 0.28 11 1 -0.04 -0.17 0.09 -0.04 -0.23 0.14 -0.03 -0.25 0.22 12 1 -0.04 -0.17 -0.09 0.04 0.23 0.14 -0.03 -0.25 -0.22 13 1 -0.07 -0.18 -0.01 0.11 0.27 0.01 -0.20 -0.31 -0.01 14 1 -0.08 -0.03 -0.11 0.13 0.08 0.20 -0.21 -0.15 -0.28 22 23 24 A A A Frequencies -- 1433.0028 1499.8832 1501.7050 Red. masses -- 1.2960 1.0580 1.0560 Frc consts -- 1.5680 1.4023 1.4031 IR Inten -- 6.1997 7.1096 13.9096 Raman Activ -- 22.8907 41.0681 29.3157 Depolar (P) -- 0.6294 0.7500 0.4173 Depolar (U) -- 0.7726 0.8571 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 2 7 -0.05 0.04 0.01 0.02 0.00 0.00 -0.02 0.00 0.01 3 7 0.05 -0.04 0.01 0.02 0.00 0.00 0.02 0.00 0.01 4 6 0.00 0.03 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 5 6 0.05 0.05 -0.04 0.01 -0.03 -0.03 0.00 0.02 0.03 6 6 -0.05 -0.05 -0.04 0.01 -0.03 0.03 0.00 -0.02 0.03 7 1 0.38 0.14 -0.21 -0.01 0.00 0.02 0.00 0.00 -0.01 8 1 -0.38 -0.14 -0.21 -0.01 0.00 -0.02 0.00 0.00 -0.01 9 1 -0.19 -0.24 0.01 -0.36 0.00 0.03 0.31 0.06 -0.03 10 1 -0.20 -0.14 0.22 0.32 0.09 -0.01 -0.36 -0.09 -0.07 11 1 -0.02 -0.21 0.19 -0.06 0.29 0.42 0.05 -0.32 -0.39 12 1 0.02 0.21 0.19 -0.06 0.29 -0.42 -0.05 0.32 -0.39 13 1 0.19 0.23 0.01 -0.36 0.00 -0.03 -0.31 -0.06 -0.03 14 1 0.20 0.14 0.22 0.32 0.09 0.01 0.35 0.09 -0.07 25 26 27 A A A Frequencies -- 1511.7295 1513.7841 1714.3563 Red. masses -- 1.0522 1.0471 7.7814 Frc consts -- 1.4167 1.4138 13.4743 IR Inten -- 10.0528 1.2694 4.0957 Raman Activ -- 15.8240 11.7660 69.4776 Depolar (P) -- 0.7500 0.5454 0.2145 Depolar (U) -- 0.8571 0.7059 0.3532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.37 0.05 -0.19 2 7 0.01 0.00 -0.01 0.01 0.00 0.00 -0.31 0.03 0.12 3 7 0.01 0.00 0.01 -0.01 0.00 0.00 0.31 -0.03 0.12 4 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.37 -0.05 -0.19 5 6 0.04 0.00 0.01 0.04 0.00 0.01 -0.04 -0.02 0.02 6 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.04 0.02 0.02 7 1 -0.01 -0.02 -0.01 -0.04 -0.03 0.00 -0.20 -0.20 0.22 8 1 -0.01 -0.02 0.01 0.04 0.03 0.00 0.20 0.20 0.22 9 1 -0.25 0.33 0.02 -0.31 0.33 0.03 -0.11 -0.04 0.02 10 1 -0.25 0.04 -0.40 -0.19 0.06 -0.40 0.13 0.08 -0.08 11 1 -0.02 -0.27 0.14 -0.03 -0.22 0.21 -0.07 -0.06 0.17 12 1 -0.02 -0.27 -0.14 0.03 0.22 0.21 0.07 0.05 0.17 13 1 -0.25 0.33 -0.02 0.31 -0.32 0.03 0.11 0.03 0.02 14 1 -0.25 0.04 0.40 0.19 -0.06 -0.40 -0.13 -0.08 -0.08 28 29 30 A A A Frequencies -- 1716.9723 3042.0534 3042.4445 Red. masses -- 7.8518 1.0426 1.0426 Frc consts -- 13.6378 5.6849 5.6859 IR Inten -- 56.8349 11.4484 13.7054 Raman Activ -- 2.7193 12.1070 264.4429 Depolar (P) -- 0.7498 0.7498 0.0564 Depolar (U) -- 0.8570 0.8570 0.1067 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.01 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.29 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.29 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.40 0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.02 0.01 0.01 -0.04 0.01 0.01 -0.04 6 6 -0.04 -0.02 -0.02 0.01 0.01 0.04 -0.01 -0.01 -0.04 7 1 -0.13 -0.24 0.13 0.01 -0.01 0.00 0.01 -0.01 0.00 8 1 -0.13 -0.24 -0.14 0.01 -0.01 0.00 -0.01 0.01 0.00 9 1 -0.14 -0.02 0.03 0.08 0.04 0.57 0.08 0.04 0.57 10 1 0.12 0.10 -0.12 0.09 -0.23 -0.09 0.09 -0.23 -0.09 11 1 -0.08 -0.10 0.19 -0.30 0.02 -0.07 -0.30 0.02 -0.07 12 1 -0.08 -0.10 -0.19 -0.30 0.02 0.07 0.30 -0.02 -0.07 13 1 -0.14 -0.02 -0.03 0.08 0.04 -0.57 -0.08 -0.04 0.57 14 1 0.12 0.10 0.12 0.09 -0.23 0.09 -0.09 0.23 -0.09 31 32 33 A A A Frequencies -- 3101.9796 3102.4697 3139.9832 Red. masses -- 1.0924 1.0923 1.0940 Frc consts -- 6.1931 6.1946 6.3549 IR Inten -- 24.0346 9.1032 2.0110 Raman Activ -- 12.1750 179.5481 213.3199 Depolar (P) -- 0.7485 0.5675 0.4355 Depolar (U) -- 0.8562 0.7241 0.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 5 6 -0.04 -0.02 -0.04 -0.04 -0.02 -0.05 -0.03 0.03 0.01 6 6 -0.04 -0.02 0.05 0.04 0.02 -0.04 0.03 -0.03 0.01 7 1 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.24 0.47 -0.04 8 1 -0.01 0.02 0.00 0.01 -0.02 0.00 0.23 -0.45 -0.04 9 1 0.04 0.02 0.37 0.04 0.02 0.39 -0.02 0.00 -0.05 10 1 -0.10 0.23 0.07 -0.10 0.24 0.07 0.14 -0.38 -0.13 11 1 0.50 -0.04 0.09 0.53 -0.04 0.09 0.22 -0.02 0.05 12 1 0.53 -0.04 -0.09 -0.51 0.04 0.09 -0.21 0.01 0.04 13 1 0.04 0.02 -0.39 -0.04 -0.02 0.37 0.01 0.00 -0.05 14 1 -0.10 0.24 -0.07 0.10 -0.23 0.07 -0.14 0.36 -0.13 34 35 36 A A A Frequencies -- 3140.1721 3155.9690 3156.1862 Red. masses -- 1.0953 1.0969 1.0966 Frc consts -- 6.3632 6.4369 6.4359 IR Inten -- 12.8965 59.0946 0.4833 Raman Activ -- 0.1737 10.8776 117.5323 Depolar (P) -- 0.5309 0.7461 0.2508 Depolar (U) -- 0.6936 0.8546 0.4011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 5 6 -0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 0.03 0.01 6 6 -0.03 0.03 -0.01 -0.03 0.03 -0.01 0.03 -0.03 0.01 7 1 -0.22 0.44 -0.04 0.22 -0.45 0.04 0.21 -0.42 0.04 8 1 -0.23 0.46 0.04 0.21 -0.43 -0.04 -0.22 0.43 0.04 9 1 -0.01 0.00 -0.05 -0.01 0.01 -0.05 -0.01 0.01 -0.05 10 1 0.14 -0.37 -0.13 0.14 -0.38 -0.13 0.14 -0.38 -0.13 11 1 0.22 -0.02 0.05 0.27 -0.02 0.05 0.27 -0.02 0.05 12 1 0.23 -0.02 -0.05 0.26 -0.01 -0.05 -0.28 0.02 0.05 13 1 -0.02 0.00 0.05 -0.01 0.00 0.05 0.01 -0.01 -0.05 14 1 0.15 -0.39 0.13 0.14 -0.37 0.13 -0.15 0.39 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 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 Molecular mass: 84.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 218.76657 876.45052 915.03734 X 0.99989 0.01506 0.00000 Y -0.01506 0.99989 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39592 0.09882 0.09466 Rotational constants (GHZ): 8.24962 2.05915 1.97231 Zero-point vibrational energy 310580.3 (Joules/Mol) 74.23047 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.67 149.77 153.19 318.13 365.20 (Kelvin) 568.27 730.32 941.53 943.87 1190.90 1272.38 1299.77 1371.41 1399.25 1554.46 1556.29 1634.95 1654.74 1999.13 2018.55 2053.74 2061.77 2157.99 2160.62 2175.04 2178.00 2466.57 2470.34 4376.83 4377.39 4463.05 4463.76 4517.73 4518.00 4540.73 4541.04 Zero-point correction= 0.118294 (Hartree/Particle) Thermal correction to Energy= 0.125642 Thermal correction to Enthalpy= 0.126587 Thermal correction to Gibbs Free Energy= 0.086349 Sum of electronic and zero-point Energies= -266.575168 Sum of electronic and thermal Energies= -266.567819 Sum of electronic and thermal Enthalpies= -266.566875 Sum of electronic and thermal Free Energies= -266.607112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.842 24.260 84.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.201 Rotational 0.889 2.981 26.664 Vibrational 77.064 18.298 18.822 Vibration 1 0.595 1.980 5.059 Vibration 2 0.605 1.946 3.376 Vibration 3 0.605 1.944 3.332 Vibration 4 0.648 1.809 1.950 Vibration 5 0.665 1.756 1.704 Vibration 6 0.762 1.481 0.981 Vibration 7 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.191564D-39 -39.717686 -91.453351 Total V=0 0.493812D+15 14.693561 33.833176 Vib (Bot) 0.421684D-52 -52.375013 -120.597923 Vib (Bot) 1 0.467401D+01 0.669689 1.542017 Vib (Bot) 2 0.196992D+01 0.294448 0.677992 Vib (Bot) 3 0.192508D+01 0.284450 0.654969 Vib (Bot) 4 0.894169D+00 -0.048581 -0.111861 Vib (Bot) 5 0.767517D+00 -0.114912 -0.264594 Vib (Bot) 6 0.452928D+00 -0.343971 -0.792022 Vib (Bot) 7 0.321598D+00 -0.492687 -1.134453 Vib (V=0) 0.108701D+03 2.036234 4.688603 Vib (V=0) 1 0.520067D+01 0.716060 1.648788 Vib (V=0) 2 0.253238D+01 0.403529 0.929160 Vib (V=0) 3 0.248896D+01 0.396017 0.911863 Vib (V=0) 4 0.152447D+01 0.183119 0.421646 Vib (V=0) 5 0.141601D+01 0.151068 0.347846 Vib (V=0) 6 0.117464D+01 0.069906 0.160965 Vib (V=0) 7 0.109450D+01 0.039214 0.090294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302975D+08 7.481407 17.226576 Rotational 0.149941D+06 5.175920 11.917996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000658 0.000004813 0.000001917 2 7 -0.000000435 0.000001798 -0.000000581 3 7 -0.000001788 -0.000000185 -0.000001756 4 6 0.000002820 -0.000006026 -0.000001184 5 6 0.000004640 0.000000937 -0.000000393 6 6 -0.000003003 -0.000000628 0.000002211 7 1 -0.000001504 0.000002830 0.000002308 8 1 0.000001509 -0.000002882 -0.000001873 9 1 0.000000249 0.000003047 0.000000491 10 1 0.000000917 0.000002829 0.000000679 11 1 0.000000406 0.000005290 0.000001851 12 1 -0.000000940 -0.000004870 -0.000001943 13 1 -0.000001297 -0.000003735 -0.000001372 14 1 -0.000000916 -0.000003218 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000002475 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000005( 15) 0.000002( 29) 2 N 0.000000( 2) 0.000002( 16) -0.000001( 30) 3 N -0.000002( 3) 0.000000( 17) -0.000002( 31) 4 C 0.000003( 4) -0.000006( 18) -0.000001( 32) 5 C 0.000005( 5) 0.000001( 19) 0.000000( 33) 6 C -0.000003( 6) -0.000001( 20) 0.000002( 34) 7 H -0.000002( 7) 0.000003( 21) 0.000002( 35) 8 H 0.000002( 8) -0.000003( 22) -0.000002( 36) 9 H 0.000000( 9) 0.000003( 23) 0.000000( 37) 10 H 0.000001( 10) 0.000003( 24) 0.000001( 38) 11 H 0.000000( 11) 0.000005( 25) 0.000002( 39) 12 H -0.000001( 12) -0.000005( 26) -0.000002( 40) 13 H -0.000001( 13) -0.000004( 27) -0.000001( 41) 14 H -0.000001( 14) -0.000003( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000006026 RMS 0.000002475 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 --- 0.00025 0.00050 0.00050 0.00533 0.00694 Eigenvalues --- 0.02026 0.03377 0.03654 0.03817 0.05355 Eigenvalues --- 0.06574 0.06973 0.09056 0.10488 0.10595 Eigenvalues --- 0.10849 0.11793 0.12836 0.14141 0.18846 Eigenvalues --- 0.20490 0.21959 0.24406 0.28208 0.28997 Eigenvalues --- 0.49181 0.56847 0.62990 0.72143 0.76389 Eigenvalues --- 0.78666 0.81124 0.91158 0.93402 1.42977 Eigenvalues --- 1.44783 Angle between quadratic step and forces= 85.72 degrees. Linear search not attempted -- first point. TrRot= 0.000029 -0.000017 0.000038 -0.000002 -0.000007 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.39112 0.00000 0.00000 0.00007 0.00009 -2.39103 Y1 -1.61013 0.00000 0.00000 0.00002 0.00001 -1.61012 Z1 1.10848 0.00000 0.00000 -0.00011 -0.00009 1.10839 X2 0.01585 0.00000 0.00000 0.00010 0.00011 0.01596 Y2 -1.56581 0.00000 0.00000 -0.00006 -0.00008 -1.56589 Z2 0.86573 0.00000 0.00000 0.00014 0.00018 0.86590 X3 1.17732 0.00000 0.00000 0.00019 0.00022 1.17753 Y3 0.76517 0.00000 0.00000 -0.00015 -0.00017 0.76499 Z3 1.10887 0.00000 0.00000 0.00028 0.00032 1.10919 X4 2.64100 0.00000 0.00000 0.00009 0.00013 2.64112 Y4 1.44241 -0.00001 0.00000 -0.00007 -0.00010 1.44231 Z4 -0.69484 0.00000 0.00000 0.00022 0.00028 -0.69456 X5 -4.12669 0.00000 0.00000 0.00016 0.00018 -4.12652 Y5 0.61026 0.00000 0.00000 0.00010 0.00010 0.61036 Z5 1.44474 0.00000 0.00000 -0.00031 -0.00030 1.44443 X6 3.10241 0.00000 0.00000 -0.00033 -0.00028 3.10213 Y6 0.07707 0.00000 0.00000 0.00005 0.00002 0.07708 Z6 -3.13990 0.00000 0.00000 0.00009 0.00015 -3.13976 X7 -3.22969 0.00000 0.00000 0.00000 0.00001 -3.22969 Y7 -3.49308 0.00000 0.00000 0.00005 0.00005 -3.49303 Z7 1.04463 0.00000 0.00000 -0.00018 -0.00016 1.04447 X8 3.63187 0.00000 0.00000 0.00022 0.00027 3.63214 Y8 3.22317 0.00000 0.00000 -0.00016 -0.00020 3.22297 Z8 -0.37884 0.00000 0.00000 0.00028 0.00035 -0.37850 X9 -4.91261 0.00000 0.00000 0.00041 0.00044 -4.91216 Y9 1.21359 0.00000 0.00000 0.00017 0.00018 1.21377 Z9 -0.38039 0.00000 0.00000 -0.00040 -0.00039 -0.38078 X10 -3.09700 0.00000 0.00000 0.00013 0.00016 -3.09684 Y10 2.21073 0.00000 0.00000 0.00004 0.00004 2.21077 Z10 2.25040 0.00000 0.00000 -0.00017 -0.00015 2.25025 X11 -5.72381 0.00000 0.00000 -0.00002 -0.00001 -5.72382 Y11 0.11096 0.00001 0.00000 0.00021 0.00022 0.11118 Z11 2.66282 0.00000 0.00000 -0.00050 -0.00050 2.66232 X12 5.05973 0.00000 0.00000 -0.00078 -0.00072 5.05901 Y12 0.33404 0.00000 0.00000 0.00100 0.00096 0.33500 Z12 -3.76175 0.00000 0.00000 -0.00092 -0.00084 -3.76259 X13 1.87863 0.00000 0.00000 -0.00151 -0.00145 1.87718 Y13 0.82367 0.00000 0.00000 -0.00082 -0.00084 0.82282 Z13 -4.64247 0.00000 0.00000 0.00062 0.00067 -4.64180 X14 2.68718 0.00000 0.00000 0.00082 0.00086 2.68805 Y14 -1.93620 0.00000 0.00000 -0.00016 -0.00019 -1.93640 Z14 -2.92740 0.00000 0.00000 0.00045 0.00051 -2.92689 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-2.059328D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8N2|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetoaldehyde azine (Acetaldazine )||0,1|C,-1.2653263672,-0.8520431549,0.586582718|N,0.0083866981,-0.828 5907538,0.4581219829|N,0.6230099337,0.4049101739,0.586788056|C,1.39755 46496,0.7632892101,-0.3676947676|C,-2.1837527616,0.3229343264,0.764522 6098|C,1.641723408,0.0407813831,-1.6615650676|H,-1.7090808018,-1.84846 00813,0.5527961828|H,1.9219046967,1.7056288688,-0.2004755162|H,-2.5996 391638,0.642201659,-0.2012917869|H,-1.63886355,1.1698667972,1.19086074 6|H,-3.0289111002,0.0587170913,1.4091033913|H,2.6774940626,0.176766735 2,-1.9906328939|H,0.9941304462,0.435866472,-2.4566888832|H,1.421995414 9,-1.0245940716,-1.549114468||Version=x86-Win32-G03RevB.04|State=1-A|H F=-266.6934614|RMSD=5.460e-009|RMSF=2.475e-006|Dipole=-0.3793632,0.254 5938,-0.6278665|DipoleDeriv=0.4945454,-0.0575456,-0.1038143,-0.2120807 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 57 minutes 10.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 03:07:20 2010.