Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------------------- 1,3,5-Triazine (sym-Triazine) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.16759 0.00025 -0.72896 C -1.14235 0.00022 0.60797 N -0.04753 -0.00002 1.37558 C 1.09771 -0.00023 0.6853 N 1.21511 -0.00024 -0.64666 C 0.04466 0.00002 -1.29323 H -2.10322 0.00044 1.1194 H 2.02104 -0.00042 1.26175 H 0.08222 0.00005 -2.38109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.167595 0.000250 -0.728957 2 6 0 -1.142350 0.000221 0.607967 3 7 0 -0.047535 -0.000024 1.375584 4 6 0 1.097709 -0.000230 0.685299 5 7 0 1.215108 -0.000243 -0.646663 6 6 0 0.044660 0.000016 -1.293234 7 1 0 -2.103222 0.000443 1.119400 8 1 0 2.021038 -0.000415 1.261755 9 1 0 0.082224 0.000045 -2.381089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.337162 0.000000 3 N 2.384035 1.337107 0.000000 4 C 2.670528 2.241394 1.337190 0.000000 5 N 2.384123 2.670525 2.384061 1.337125 0.000000 6 C 1.337149 2.241329 2.670409 2.241317 1.337162 7 H 2.071672 1.088503 2.071589 3.230233 3.759028 8 H 3.759031 3.230242 2.071702 1.088503 2.071614 9 H 2.071615 3.230176 3.758913 3.230161 2.071632 6 7 8 9 6 C 0.000000 7 H 3.230201 0.000000 8 H 3.230177 4.126717 0.000000 9 H 1.088503 4.126694 4.126659 0.000000 Stoichiometry C3H3N3 Framework group C1[X(C3H3N3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.092158 0.837763 -0.000002 2 6 0 -1.195477 -0.495401 -0.000002 3 7 0 -0.179476 -1.364653 -0.000008 4 6 0 1.026790 -0.787592 0.000008 5 7 0 1.271616 0.526928 -0.000006 6 6 0 0.168702 1.282961 0.000000 7 1 0 -2.201041 -0.912152 0.000034 8 1 0 1.890464 -1.450092 0.000022 9 1 0 0.310610 2.362174 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4366816 6.4361672 3.2182122 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -2.063878961551 1.583142712245 -0.000003390914 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 -2.063878961551 1.583142712245 -0.000003390914 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 -2.063878961551 1.583142712245 -0.000003390914 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -2.063878961551 1.583142712245 -0.000003390914 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.259124004803 -0.936173098391 -0.000003207410 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.259124004803 -0.936173098391 -0.000003207410 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.259124004803 -0.936173098391 -0.000003207410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.259124004803 -0.936173098391 -0.000003207410 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.339160406120 -2.578820529570 -0.000015505887 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 -0.339160406120 -2.578820529570 -0.000015505887 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 -0.339160406120 -2.578820529570 -0.000015505887 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.339160406120 -2.578820529570 -0.000015505887 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.940352169728 -1.488333573796 0.000014372725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.940352169728 -1.488333573796 0.000014372725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.940352169728 -1.488333573796 0.000014372725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.940352169728 -1.488333573796 0.000014372725 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 2.403005454620 0.995750198541 -0.000011753305 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 N5 Shell 18 SP 3 bf 62 - 65 2.403005454620 0.995750198541 -0.000011753305 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 N5 Shell 19 SP 1 bf 66 - 69 2.403005454620 0.995750198541 -0.000011753305 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 2.403005454620 0.995750198541 -0.000011753305 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.318800925694 2.424444196879 0.000000000000 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 0.318800925694 2.424444196879 0.000000000000 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 0.318800925694 2.424444196879 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.318800925694 2.424444196879 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.159364281252 -1.723717188838 0.000064170766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.159364281252 -1.723717188838 0.000064170766 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.572458904782 -2.740276915955 0.000040695205 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 3.572458904782 -2.740276915955 0.000040695205 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.586968224121 4.463862288129 0.000033611300 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 0.586968224121 4.463862288129 0.000033611300 0.1612777588D+00 0.1000000000D+01 There are 96 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 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) 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) 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) = -280.364763554 A.U. after 12 cycles Convg = 0.5646D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 22 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 41.62 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36149 -14.36149 -14.36148 -10.28482 -10.28481 Alpha occ. eigenvalues -- -10.28481 -1.03693 -0.91471 -0.91470 -0.69586 Alpha occ. eigenvalues -- -0.69585 -0.56082 -0.55719 -0.46037 -0.44205 Alpha occ. eigenvalues -- -0.44204 -0.38281 -0.33830 -0.33829 -0.27974 Alpha occ. eigenvalues -- -0.27973 Alpha virt. eigenvalues -- -0.05804 -0.05803 0.10554 0.11689 0.14301 Alpha virt. eigenvalues -- 0.14302 0.23198 0.23200 0.26579 0.33206 Alpha virt. eigenvalues -- 0.33208 0.37489 0.48347 0.56712 0.56713 Alpha virt. eigenvalues -- 0.57109 0.57111 0.63288 0.63918 0.63918 Alpha virt. eigenvalues -- 0.64489 0.65770 0.77667 0.77668 0.80848 Alpha virt. eigenvalues -- 0.80849 0.83430 0.83431 0.84002 0.89532 Alpha virt. eigenvalues -- 0.90347 0.94768 0.94770 1.14653 1.17263 Alpha virt. eigenvalues -- 1.17266 1.22454 1.34080 1.43149 1.43152 Alpha virt. eigenvalues -- 1.46308 1.46310 1.49065 1.50864 1.50867 Alpha virt. eigenvalues -- 1.67503 1.79484 1.79489 1.83479 1.93378 Alpha virt. eigenvalues -- 2.14026 2.14030 2.14924 2.14928 2.21217 Alpha virt. eigenvalues -- 2.21219 2.36162 2.36167 2.38136 2.48737 Alpha virt. eigenvalues -- 2.48738 2.55748 2.66055 2.66058 2.73172 Alpha virt. eigenvalues -- 2.83043 2.83045 3.03025 3.28380 3.84677 Alpha virt. eigenvalues -- 3.84678 4.13136 4.15866 4.15869 4.37152 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.36149 -14.36149 -14.36148 -10.28482 -10.28481 1 1 N 1S -0.35744 -0.70078 0.60552 0.00012 -0.00009 2 2S -0.01248 -0.02447 0.02116 0.00042 0.00014 3 2PX -0.00048 -0.00091 0.00073 0.00001 -0.00018 4 2PY 0.00035 0.00070 -0.00056 -0.00001 -0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00161 -0.00307 0.00217 -0.00424 -0.00070 7 3PX -0.00002 0.00040 -0.00024 -0.00123 -0.00072 8 3PY -0.00035 -0.00010 0.00022 0.00094 0.00057 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00282 0.00569 -0.00490 0.00017 -0.00033 11 4YY 0.00294 0.00560 -0.00486 0.00018 -0.00011 12 4ZZ 0.00295 0.00579 -0.00504 0.00025 0.00017 13 4XY -0.00003 -0.00003 0.00013 0.00001 -0.00010 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00003 0.00000 0.00005 -0.03298 -0.25411 17 2S -0.00028 0.00000 0.00051 -0.00180 -0.01267 18 2PX -0.00007 0.00008 0.00006 0.00004 -0.00014 19 2PY -0.00003 -0.00019 0.00002 -0.00003 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00003 0.00000 -0.00043 0.00266 0.00454 22 3PX -0.00003 -0.00037 0.00007 0.00190 0.00223 23 3PY -0.00001 0.00089 0.00003 0.00114 0.00061 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00017 -0.00014 0.00051 0.00245 26 4YY 0.00009 0.00017 -0.00027 0.00042 0.00250 27 4ZZ 0.00000 0.00000 -0.00002 0.00027 0.00243 28 4XY -0.00002 0.00019 0.00008 -0.00008 0.00009 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.34867 0.70312 0.60792 -0.00013 0.00014 32 2S -0.01217 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0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00089 -0.00052 0.00604 0.00000 0.00000 94 2S -0.00133 -0.00011 0.00136 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 5 N 1S 2.06755 62 2S -0.02937 0.42119 63 2PX 0.00000 0.00000 0.62035 64 2PY 0.00000 0.00000 0.00000 0.49746 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.42638 66 3S -0.04175 0.40722 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.19670 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10516 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14249 70 4XX -0.00042 -0.01068 0.00000 0.00000 0.00000 71 4YY -0.00067 -0.00380 0.00000 0.00000 0.00000 72 4ZZ -0.00058 -0.00672 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00018 -0.00122 -0.00051 0.00000 77 2S -0.00027 0.00510 0.02797 0.01106 0.00000 78 2PX -0.00133 0.02047 0.03820 0.02845 0.00000 79 2PY -0.00068 0.01006 0.03334 0.00333 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01896 81 3S 0.00155 -0.02004 0.01990 0.00557 0.00000 82 3PX -0.00082 0.00707 -0.00137 0.01310 0.00000 83 3PY 0.00049 -0.00490 0.00826 -0.00174 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.02375 85 4XX -0.00022 0.00350 -0.00320 0.00405 0.00000 86 4YY 0.00004 -0.00093 0.00266 -0.00077 0.00000 87 4ZZ 0.00000 -0.00031 -0.00052 -0.00028 0.00000 88 4XY -0.00025 0.00296 0.00459 0.00037 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00214 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 -0.00018 -0.00011 -0.00037 0.00000 94 2S 0.00030 -0.00463 -0.00177 -0.00544 0.00000 95 9 H 1S 0.00000 -0.00018 -0.00001 -0.00047 0.00000 96 2S 0.00030 -0.00463 0.00007 -0.00728 0.00000 66 67 68 69 70 66 3S 0.73141 67 3PX 0.00000 0.24326 68 3PY 0.00000 0.00000 0.10219 69 3PZ 0.00000 0.00000 0.00000 0.17831 70 4XX -0.01834 0.00000 0.00000 0.00000 0.00331 71 4YY -0.00669 0.00000 0.00000 0.00000 -0.00018 72 4ZZ -0.00582 0.00000 0.00000 0.00000 -0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00006 -0.00401 -0.00019 0.00000 -0.00026 77 2S -0.00716 0.03594 0.00172 0.00000 0.00379 78 2PX 0.01784 0.01107 0.00842 0.00000 0.00184 79 2PY 0.01421 0.02099 -0.00254 0.00000 0.00467 80 2PZ 0.00000 0.00000 0.00000 0.03471 0.00000 81 3S -0.07912 0.03040 -0.00270 0.00000 0.00417 82 3PX 0.01162 0.00343 0.00874 0.00000 -0.00053 83 3PY -0.01054 0.00726 -0.00225 0.00000 0.00191 84 3PZ 0.00000 0.00000 0.00000 0.04512 0.00000 85 4XX 0.00963 -0.00338 0.00380 0.00000 -0.00022 86 4YY -0.00509 0.00407 -0.00213 0.00000 0.00014 87 4ZZ -0.00107 -0.00118 -0.00030 0.00000 -0.00007 88 4XY 0.00179 0.00066 -0.00008 0.00000 0.00018 89 4XZ 0.00000 0.00000 0.00000 0.00193 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00083 0.00000 91 7 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S -0.00006 -0.00044 -0.00007 0.00000 0.00000 93 8 H 1S -0.00579 -0.00169 -0.00405 0.00000 0.00001 94 2S -0.02465 -0.00520 -0.01154 0.00000 0.00057 95 9 H 1S -0.00579 0.00046 -0.00619 0.00000 -0.00001 96 2S -0.02466 0.00174 -0.01848 0.00000 -0.00019 71 72 73 74 75 71 4YY 0.00153 72 4ZZ 0.00006 0.00079 73 4XY 0.00000 0.00000 0.00197 74 4XZ 0.00000 0.00000 0.00000 0.00169 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 76 6 C 1S 0.00002 0.00000 -0.00020 0.00000 0.00000 77 2S -0.00057 -0.00055 0.00177 0.00000 0.00000 78 2PX -0.00109 -0.00069 0.00182 0.00000 0.00000 79 2PY -0.00086 -0.00046 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00281 0.00012 81 3S 0.00024 -0.00044 0.00045 0.00000 0.00000 82 3PX -0.00068 0.00038 0.00011 0.00000 0.00000 83 3PY -0.00084 -0.00012 0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00141 0.00008 85 4XX -0.00037 0.00002 0.00026 0.00000 0.00000 86 4YY 0.00009 -0.00003 -0.00008 0.00000 0.00000 87 4ZZ 0.00002 0.00003 -0.00005 0.00000 0.00000 88 4XY -0.00004 -0.00008 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00015 -0.00015 90 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00010 0.00000 0.00007 0.00000 0.00000 94 2S 0.00013 0.00001 0.00022 0.00000 0.00000 95 9 H 1S 0.00019 0.00000 0.00001 0.00000 0.00000 96 2S 0.00126 0.00001 -0.00016 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05170 77 2S -0.01580 0.36067 78 2PX 0.00000 0.00000 0.41086 79 2PY 0.00000 0.00000 0.00000 0.45298 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.30051 81 3S -0.02441 0.20348 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.03526 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07614 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10074 85 4XX -0.00122 -0.00427 0.00000 0.00000 0.00000 86 4YY -0.00162 0.00255 0.00000 0.00000 0.00000 87 4ZZ -0.00085 -0.01338 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00024 0.00056 0.00028 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00024 0.00033 0.00050 0.00000 95 9 H 1S -0.00218 0.03684 0.00169 0.09778 0.00000 96 2S -0.00180 0.02225 0.00090 0.05231 0.00000 81 82 83 84 85 81 3S 0.22289 82 3PX 0.00000 0.03749 83 3PY 0.00000 0.00000 0.04841 84 3PZ 0.00000 0.00000 0.00000 0.10431 85 4XX -0.00808 0.00000 0.00000 0.00000 0.00354 86 4YY 0.00571 0.00000 0.00000 0.00000 -0.00099 87 4ZZ -0.00652 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00014 0.00018 0.00008 0.00000 0.00000 92 2S 0.00157 0.00126 0.00120 0.00000 0.00000 93 8 H 1S 0.00014 0.00011 0.00014 0.00000 0.00000 94 2S 0.00157 0.00064 0.00182 0.00000 0.00000 95 9 H 1S 0.05267 0.00072 0.04185 0.00000 -0.00213 96 2S 0.05058 0.00054 0.03124 0.00000 -0.00575 86 87 88 89 90 86 4YY 0.00371 87 4ZZ 0.00009 0.00120 88 4XY 0.00000 0.00000 0.00265 89 4XZ 0.00000 0.00000 0.00000 0.00153 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00003 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00003 0.00000 0.00001 0.00000 0.00000 95 9 H 1S 0.00892 -0.00052 0.00043 0.00000 0.00000 96 2S 0.00807 -0.00011 0.00010 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21945 92 2S 0.10202 0.12662 93 8 H 1S 0.00000 0.00000 0.21945 94 2S 0.00000 -0.00017 0.10202 0.12662 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21945 96 2S 0.00000 -0.00017 0.00000 -0.00017 0.10203 96 96 2S 0.12662 Gross orbital populations: 1 1 1 N 1S 1.99224 2 2S 0.81692 3 2PX 0.90389 4 2PY 0.85484 5 2PZ 0.65803 6 3S 0.93485 7 3PX 0.41159 8 3PY 0.32198 9 3PZ 0.46774 10 4XX -0.00745 11 4YY -0.00224 12 4ZZ -0.01592 13 4XY 0.00729 14 4XZ 0.00617 15 4YZ 0.00542 16 2 C 1S 1.99172 17 2S 0.73460 18 2PX 0.77077 19 2PY 0.73406 20 2PZ 0.51257 21 3S 0.39192 22 3PX 0.18193 23 3PY 0.12094 24 3PZ 0.33498 25 4XX 0.01667 26 4YY 0.01211 27 4ZZ -0.02711 28 4XY 0.02795 29 4XZ 0.00460 30 4YZ 0.01051 31 3 N 1S 1.99224 32 2S 0.81691 33 2PX 0.78792 34 2PY 0.97083 35 2PZ 0.65802 36 3S 0.93481 37 3PX 0.19975 38 3PY 0.53387 39 3PZ 0.46775 40 4XX 0.00053 41 4YY -0.01892 42 4ZZ -0.01592 43 4XY 0.01600 44 4XZ 0.00440 45 4YZ 0.00719 46 4 C 1S 1.99172 47 2S 0.73461 48 2PX 0.75912 49 2PY 0.74568 50 2PZ 0.51256 51 3S 0.39189 52 3PX 0.16260 53 3PY 0.14023 54 3PZ 0.33497 55 4XX 0.01254 56 4YY 0.01087 57 4ZZ -0.02710 58 4XY 0.03332 59 4XZ 0.00647 60 4YZ 0.00863 61 5 N 1S 1.99224 62 2S 0.81691 63 2PX 0.94627 64 2PY 0.81247 65 2PZ 0.65803 66 3S 0.93484 67 3PX 0.48905 68 3PY 0.24456 69 3PZ 0.46774 70 4XX -0.01413 71 4YY 0.00009 72 4ZZ -0.01592 73 4XY 0.01164 74 4XZ 0.00682 75 4YZ 0.00478 76 6 C 1S 1.99172 77 2S 0.73460 78 2PX 0.72732 79 2PY 0.77748 80 2PZ 0.51256 81 3S 0.39191 82 3PX 0.10976 83 3PY 0.19312 84 3PZ 0.33498 85 4XX 0.01397 86 4YY 0.02019 87 4ZZ -0.02711 88 4XY 0.02257 89 4XZ 0.01159 90 4YZ 0.00352 91 7 H 1S 0.53433 92 2S 0.29213 93 8 H 1S 0.53433 94 2S 0.29213 95 9 H 1S 0.53434 96 2S 0.29213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.751113 0.429080 -0.043685 -0.038046 -0.043669 0.429150 2 C 0.429080 4.696645 0.429192 -0.051980 -0.038049 -0.051992 3 N -0.043685 0.429192 6.751023 0.429159 -0.043680 -0.038048 4 C -0.038046 -0.051980 0.429159 4.696526 0.429150 -0.051996 5 N -0.043669 -0.038049 -0.043680 0.429150 6.751103 0.429140 6 C 0.429150 -0.051992 -0.038048 -0.051996 0.429140 4.696624 7 H -0.063999 0.394414 -0.063999 0.005450 -0.000604 0.005450 8 H -0.000604 0.005450 -0.063992 0.394402 -0.064001 0.005451 9 H -0.064001 0.005452 -0.000604 0.005451 -0.063999 0.394412 7 8 9 1 N -0.063999 -0.000604 -0.064001 2 C 0.394414 0.005450 0.005452 3 N -0.063999 -0.063992 -0.000604 4 C 0.005450 0.394402 0.005451 5 N -0.000604 -0.064001 -0.063999 6 C 0.005450 0.005451 0.394412 7 H 0.550113 -0.000181 -0.000181 8 H -0.000181 0.550115 -0.000181 9 H -0.000181 -0.000181 0.550117 Mulliken atomic charges: 1 1 N -0.355339 2 C 0.181788 3 N -0.355367 4 C 0.181884 5 N -0.355390 6 C 0.181810 7 H 0.173538 8 H 0.173542 9 H 0.173535 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.355339 2 C 0.355326 3 N -0.355367 4 C 0.355426 5 N -0.355390 6 C 0.355344 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.541575 2 C 0.527670 3 N -0.541531 4 C 0.527505 5 N -0.541481 6 C 0.527551 7 H 0.013960 8 H 0.013959 9 H 0.013942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.541575 2 C 0.541630 3 N -0.541531 4 C 0.541464 5 N -0.541481 6 C 0.541493 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5761 YY= -34.5767 ZZ= -33.4587 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3723 YY= -0.3729 ZZ= 0.7452 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6414 YYY= 13.6374 ZZZ= 0.0000 XYY= 5.6419 XXY= -13.6396 XXZ= 0.0002 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.7209 YYYY= -235.7089 ZZZZ= -30.3266 XXXY= -0.0005 XXXZ= -0.0002 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.5711 XXZZ= -45.5785 YYZZ= -45.5762 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.115418717041D+02 E-N=-1.074895806752D+03 KE= 2.777816912098D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.36149 21.96005 2 (A)--O -14.36149 21.96005 3 (A)--O -14.36148 21.96013 4 (A)--O -10.28482 15.88130 5 (A)--O -10.28481 15.88127 6 (A)--O -10.28481 15.88135 7 (A)--O -1.03693 1.81618 8 (A)--O -0.91471 2.10490 9 (A)--O -0.91470 2.10490 10 (A)--O -0.69586 1.77967 11 (A)--O -0.69585 1.77965 12 (A)--O -0.56082 1.11195 13 (A)--O -0.55719 1.77780 14 (A)--O -0.46037 1.18660 15 (A)--O -0.44205 1.41902 16 (A)--O -0.44204 1.41904 17 (A)--O -0.38281 2.04420 18 (A)--O -0.33830 1.45591 19 (A)--O -0.33829 1.45592 20 (A)--O -0.27974 1.95547 21 (A)--O -0.27973 1.95549 22 (A)--V -0.05804 1.68670 23 (A)--V -0.05803 1.68670 24 (A)--V 0.10554 2.11437 25 (A)--V 0.11689 1.10219 26 (A)--V 0.14301 1.16049 27 (A)--V 0.14302 1.16050 28 (A)--V 0.23198 1.94511 29 (A)--V 0.23200 1.94511 30 (A)--V 0.26579 1.80450 31 (A)--V 0.33206 2.34102 32 (A)--V 0.33208 2.34099 33 (A)--V 0.37489 1.08630 34 (A)--V 0.48347 2.03488 35 (A)--V 0.56712 2.00405 36 (A)--V 0.56713 2.00404 37 (A)--V 0.57109 2.74247 38 (A)--V 0.57111 2.74254 39 (A)--V 0.63288 2.70841 40 (A)--V 0.63918 1.79088 41 (A)--V 0.63918 1.79089 42 (A)--V 0.64489 3.45692 43 (A)--V 0.65770 3.23944 44 (A)--V 0.77667 2.74067 45 (A)--V 0.77668 2.74064 46 (A)--V 0.80848 2.43550 47 (A)--V 0.80849 2.43554 48 (A)--V 0.83430 2.13513 49 (A)--V 0.83431 2.13507 50 (A)--V 0.84002 1.89207 51 (A)--V 0.89532 2.67961 52 (A)--V 0.90347 2.61211 53 (A)--V 0.94768 2.74295 54 (A)--V 0.94770 2.74292 55 (A)--V 1.14653 2.65352 56 (A)--V 1.17263 2.41693 57 (A)--V 1.17266 2.41694 58 (A)--V 1.22454 2.43266 59 (A)--V 1.34080 2.52720 60 (A)--V 1.43149 2.48837 61 (A)--V 1.43152 2.48837 62 (A)--V 1.46308 2.67810 63 (A)--V 1.46310 2.67812 64 (A)--V 1.49065 2.43868 65 (A)--V 1.50864 2.76755 66 (A)--V 1.50867 2.76757 67 (A)--V 1.67503 3.01388 68 (A)--V 1.79484 3.44889 69 (A)--V 1.79489 3.44894 70 (A)--V 1.83479 3.24108 71 (A)--V 1.93378 3.68228 72 (A)--V 2.14026 3.71722 73 (A)--V 2.14030 3.71721 74 (A)--V 2.14924 3.39055 75 (A)--V 2.14928 3.39061 76 (A)--V 2.21217 3.96921 77 (A)--V 2.21219 3.96930 78 (A)--V 2.36162 3.65443 79 (A)--V 2.36167 3.65448 80 (A)--V 2.38136 3.64772 81 (A)--V 2.48737 4.10554 82 (A)--V 2.48738 4.10551 83 (A)--V 2.55748 4.29122 84 (A)--V 2.66055 4.46267 85 (A)--V 2.66058 4.46258 86 (A)--V 2.73172 4.05685 87 (A)--V 2.83043 4.74087 88 (A)--V 2.83045 4.74095 89 (A)--V 3.03025 5.11766 90 (A)--V 3.28380 5.63442 91 (A)--V 3.84677 10.16582 92 (A)--V 3.84678 10.16582 93 (A)--V 4.13136 10.66301 94 (A)--V 4.15866 10.08216 95 (A)--V 4.15869 10.08217 96 (A)--V 4.37152 9.53227 Total kinetic energy from orbitals= 2.777816912098D+02 Exact polarizability: 52.403 -0.001 52.400 0.000 0.000 20.070 Approx polarizability: 91.975 -0.001 91.968 0.000 0.000 30.620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000392672 0.000001301 0.000259724 2 6 -0.000155201 0.000001225 0.000055756 3 7 0.000073007 0.000002701 -0.000410995 4 6 0.000065589 -0.000003947 0.000060826 5 7 -0.000373016 0.000003130 0.000201483 6 6 0.000003513 -0.000001033 -0.000167212 7 1 -0.000075823 -0.000002053 0.000031570 8 1 0.000066154 -0.000000264 0.000050661 9 1 0.000003104 -0.000001060 -0.000081814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410995 RMS 0.000156257 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000393( 1) 0.000001( 10) 0.000260( 19) 2 C -0.000155( 2) 0.000001( 11) 0.000056( 20) 3 N 0.000073( 3) 0.000003( 12) -0.000411( 21) 4 C 0.000066( 4) -0.000004( 13) 0.000061( 22) 5 N -0.000373( 5) 0.000003( 14) 0.000201( 23) 6 C 0.000004( 6) -0.000001( 15) -0.000167( 24) 7 H -0.000076( 7) -0.000002( 16) 0.000032( 25) 8 H 0.000066( 8) 0.000000( 17) 0.000051( 26) 9 H 0.000003( 9) -0.000001( 18) -0.000082( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000410995 RMS 0.000156257 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 211.5418717041 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) = -280.364857003 A.U. after 9 cycles Convg = 0.3499D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 41.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36258 -14.36135 -14.36057 -10.28597 -10.28500 Alpha occ. eigenvalues -- -10.28348 -1.03695 -0.91506 -0.91436 -0.69661 Alpha occ. eigenvalues -- -0.69513 -0.56085 -0.55719 -0.46039 -0.44307 Alpha occ. eigenvalues -- -0.44101 -0.38284 -0.33847 -0.33813 -0.28052 Alpha occ. eigenvalues -- -0.27893 Alpha virt. eigenvalues -- -0.05836 -0.05773 0.10555 0.11617 0.14013 Alpha virt. eigenvalues -- 0.14657 0.23128 0.23265 0.26580 0.33190 Alpha virt. eigenvalues -- 0.33221 0.37493 0.48343 0.56577 0.56850 Alpha virt. eigenvalues -- 0.57004 0.57214 0.63270 0.63780 0.64060 Alpha virt. eigenvalues -- 0.64491 0.65781 0.77547 0.77785 0.80607 Alpha virt. eigenvalues -- 0.81076 0.83235 0.83541 0.84088 0.89535 Alpha virt. eigenvalues -- 0.90359 0.94705 0.94835 1.14652 1.17197 Alpha virt. eigenvalues -- 1.17332 1.22453 1.34078 1.43112 1.43188 Alpha virt. eigenvalues -- 1.46257 1.46360 1.49066 1.50809 1.50921 Alpha virt. eigenvalues -- 1.67501 1.79484 1.79489 1.83479 1.93377 Alpha virt. eigenvalues -- 2.14003 2.14052 2.14894 2.14956 2.21211 Alpha virt. eigenvalues -- 2.21224 2.36125 2.36202 2.38137 2.48694 Alpha virt. eigenvalues -- 2.48777 2.55750 2.66024 2.66087 2.73171 Alpha virt. eigenvalues -- 2.83021 2.83065 3.03025 3.28380 3.84609 Alpha virt. eigenvalues -- 3.84743 4.13135 4.15807 4.15927 4.37152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.739923 0.428532 -0.043237 -0.037802 -0.043714 0.432490 2 C 0.428532 4.698013 0.426193 -0.051854 -0.038341 -0.051225 3 N -0.043237 0.426193 6.749176 0.432589 -0.044054 -0.038015 4 C -0.037802 -0.051854 0.432589 4.695533 0.428667 -0.052863 5 N -0.043714 -0.038341 -0.044054 0.428667 6.764378 0.426118 6 C 0.432490 -0.051225 -0.038015 -0.052863 0.426118 4.696619 7 H -0.062621 0.395023 -0.063227 0.005437 -0.000599 0.005502 8 H -0.000608 0.005483 -0.064424 0.393726 -0.065449 0.005379 9 H -0.063351 0.005534 -0.000605 0.005364 -0.064971 0.394313 7 8 9 1 N -0.062621 -0.000608 -0.063351 2 C 0.395023 0.005483 0.005534 3 N -0.063227 -0.064424 -0.000605 4 C 0.005437 0.393726 0.005364 5 N -0.000599 -0.065449 -0.064971 6 C 0.005502 0.005379 0.394313 7 H 0.537730 -0.000180 -0.000175 8 H -0.000180 0.561038 -0.000189 9 H -0.000175 -0.000189 0.551905 Mulliken atomic charges: 1 1 N -0.349610 2 C 0.182642 3 N -0.354395 4 C 0.181204 5 N -0.362035 6 C 0.181684 7 H 0.183110 8 H 0.165224 9 H 0.172175 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.349610 2 C 0.365753 3 N -0.354395 4 C 0.346428 5 N -0.362035 6 C 0.353859 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.534700 2 C 0.528053 3 N -0.540403 4 C 0.527221 5 N -0.549419 6 C 0.527453 7 H 0.022566 8 H 0.006498 9 H 0.012732 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.534700 2 C 0.550619 3 N -0.540403 4 C 0.533719 5 N -0.549419 6 C 0.540185 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2515 Y= -0.0001 Z= 0.0000 Tot= 0.2515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5503 YY= -34.6042 ZZ= -33.4588 XY= 0.0658 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3459 YY= -0.3998 ZZ= 0.7456 XY= 0.0658 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7877 YYY= 13.6377 ZZZ= 0.0000 XYY= 5.2591 XXY= -13.6377 XXZ= 0.0002 XZZ= -0.1301 YZZ= 0.0001 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.3509 YYYY= -235.9480 ZZZZ= -30.3270 XXXY= 0.5538 XXXZ= -0.0002 YYYX= 0.1985 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.6485 XXZZ= -45.5674 YYZZ= -45.5885 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0290 N-N= 2.115418717041D+02 E-N=-1.074895613297D+03 KE= 2.777816785193D+02 Exact polarizability: 52.388 -0.039 52.417 0.000 0.000 20.070 Approx polarizability: 92.008 0.068 91.941 0.000 0.000 30.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001585738 0.000019410 0.000001372 2 6 -0.001593775 -0.000143751 0.000001229 3 7 0.001734136 0.000316218 0.000002709 4 6 -0.001312460 0.000074356 -0.000003949 5 7 0.000711343 -0.000385936 0.000003069 6 6 -0.001171923 0.000128441 -0.000001037 7 1 0.000026771 0.000074266 -0.000002079 8 1 0.000129899 -0.000202995 -0.000000252 9 1 -0.000109729 0.000119993 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734136 RMS 0.000667962 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 211.5418717041 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) = -280.364857238 A.U. after 9 cycles Convg = 0.3493D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 41.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36242 -14.36165 -14.36042 -10.28615 -10.28462 Alpha occ. eigenvalues -- -10.28368 -1.03695 -0.91505 -0.91438 -0.69660 Alpha occ. eigenvalues -- -0.69514 -0.56085 -0.55719 -0.46039 -0.44306 Alpha occ. eigenvalues -- -0.44102 -0.38284 -0.33847 -0.33814 -0.28053 Alpha occ. eigenvalues -- -0.27892 Alpha virt. eigenvalues -- -0.05836 -0.05773 0.10555 0.11610 0.14045 Alpha virt. eigenvalues -- 0.14632 0.23127 0.23266 0.26580 0.33191 Alpha virt. eigenvalues -- 0.33221 0.37493 0.48343 0.56578 0.56850 Alpha virt. eigenvalues -- 0.57004 0.57214 0.63268 0.63784 0.64058 Alpha virt. eigenvalues -- 0.64492 0.65781 0.77549 0.77783 0.80603 Alpha virt. eigenvalues -- 0.81080 0.83263 0.83501 0.84100 0.89535 Alpha virt. eigenvalues -- 0.90359 0.94704 0.94836 1.14652 1.17194 Alpha virt. eigenvalues -- 1.17335 1.22453 1.34078 1.43116 1.43185 Alpha virt. eigenvalues -- 1.46258 1.46360 1.49066 1.50809 1.50921 Alpha virt. eigenvalues -- 1.67501 1.79483 1.79490 1.83479 1.93377 Alpha virt. eigenvalues -- 2.14000 2.14055 2.14896 2.14955 2.21211 Alpha virt. eigenvalues -- 2.21224 2.36127 2.36199 2.38137 2.48696 Alpha virt. eigenvalues -- 2.48775 2.55750 2.66023 2.66088 2.73171 Alpha virt. eigenvalues -- 2.83021 2.83065 3.03025 3.28380 3.84610 Alpha virt. eigenvalues -- 3.84743 4.13135 4.15804 4.15929 4.37152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.762500 0.429591 -0.044126 -0.038298 -0.043589 0.425634 2 C 0.429591 4.695445 0.432164 -0.052102 -0.037763 -0.052738 3 N -0.044126 0.432164 6.752884 0.425666 -0.043291 -0.038097 4 C -0.038298 -0.052102 0.425666 4.697738 0.429553 -0.051102 5 N -0.043589 -0.037763 -0.043291 0.429553 6.738092 0.431982 6 C 0.425634 -0.052738 -0.038097 -0.051102 0.431982 4.696980 7 H -0.065412 0.393613 -0.064771 0.005460 -0.000609 0.005394 8 H -0.000600 0.005415 -0.063553 0.394936 -0.062595 0.005519 9 H -0.064660 0.005371 -0.000603 0.005539 -0.063050 0.394511 7 8 9 1 N -0.065412 -0.000600 -0.064660 2 C 0.393613 0.005415 0.005371 3 N -0.064771 -0.063553 -0.000603 4 C 0.005460 0.394936 0.005539 5 N -0.000609 -0.062595 -0.063050 6 C 0.005394 0.005519 0.394511 7 H 0.562853 -0.000182 -0.000188 8 H -0.000182 0.539462 -0.000174 9 H -0.000188 -0.000174 0.548361 Mulliken atomic charges: 1 1 N -0.361039 2 C 0.181005 3 N -0.356272 4 C 0.182610 5 N -0.348730 6 C 0.181915 7 H 0.163844 8 H 0.181772 9 H 0.174894 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.361039 2 C 0.344849 3 N -0.356272 4 C 0.364382 5 N -0.348730 6 C 0.356809 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.548361 2 C 0.527345 3 N -0.542648 4 C 0.527832 5 N -0.533520 6 C 0.527557 7 H 0.005255 8 H 0.021365 9 H 0.015174 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.548361 2 C 0.532600 3 N -0.542648 4 C 0.549197 5 N -0.533520 6 C 0.542731 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2519 Y= -0.0001 Z= 0.0000 Tot= 0.2519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6049 YY= -34.5497 ZZ= -33.4588 XY= -0.0661 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4004 YY= -0.3452 ZZ= 0.7456 XY= -0.0661 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4926 YYY= 13.6376 ZZZ= 0.0000 XYY= 6.0241 XXY= -13.6377 XXZ= 0.0002 XZZ= 0.1302 YZZ= 0.0001 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1214 YYYY= -235.4727 ZZZZ= -30.3270 XXXY= -0.5559 XXXZ= -0.0002 YYYX= -0.1977 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.5009 XXZZ= -45.5915 YYZZ= -45.5645 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -0.0291 N-N= 2.115418717041D+02 E-N=-1.074895614080D+03 KE= 2.777816783988D+02 Exact polarizability: 52.420 0.039 52.385 0.000 0.000 20.070 Approx polarizability: 91.951 -0.071 91.999 0.000 0.000 30.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000875136 -0.000598998 0.000001401 2 6 0.001277917 0.000062752 0.000001159 3 7 -0.001511419 0.000481968 0.000002707 4 6 0.001428241 -0.000207821 -0.000003916 5 7 -0.001462792 0.000066829 0.000003047 6 6 0.001210613 0.000203921 -0.000001033 7 1 -0.000217353 -0.000131731 -0.000002056 8 1 0.000016365 0.000078295 -0.000000246 9 1 0.000133564 0.000044785 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511419 RMS 0.000641286 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 211.5418717041 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) = -280.364857294 A.U. after 9 cycles Convg = 0.3412D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 41.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36221 -14.36195 -14.36034 -10.28625 -10.28426 Alpha occ. eigenvalues -- -10.28394 -1.03695 -0.91507 -0.91436 -0.69660 Alpha occ. eigenvalues -- -0.69513 -0.56085 -0.55719 -0.46039 -0.44305 Alpha occ. eigenvalues -- -0.44104 -0.38284 -0.33848 -0.33813 -0.28054 Alpha occ. eigenvalues -- -0.27891 Alpha virt. eigenvalues -- -0.05837 -0.05772 0.10555 0.11606 0.14068 Alpha virt. eigenvalues -- 0.14613 0.23127 0.23266 0.26580 0.33190 Alpha virt. eigenvalues -- 0.33222 0.37493 0.48343 0.56579 0.56849 Alpha virt. eigenvalues -- 0.57006 0.57212 0.63265 0.63789 0.64056 Alpha virt. eigenvalues -- 0.64492 0.65780 0.77549 0.77783 0.80600 Alpha virt. eigenvalues -- 0.81084 0.83288 0.83465 0.84110 0.89535 Alpha virt. eigenvalues -- 0.90358 0.94705 0.94835 1.14652 1.17195 Alpha virt. eigenvalues -- 1.17334 1.22453 1.34078 1.43116 1.43185 Alpha virt. eigenvalues -- 1.46256 1.46361 1.49066 1.50810 1.50920 Alpha virt. eigenvalues -- 1.67501 1.79485 1.79488 1.83479 1.93377 Alpha virt. eigenvalues -- 2.14003 2.14052 2.14893 2.14957 2.21211 Alpha virt. eigenvalues -- 2.21224 2.36128 2.36198 2.38137 2.48696 Alpha virt. eigenvalues -- 2.48775 2.55750 2.66022 2.66089 2.73171 Alpha virt. eigenvalues -- 2.83022 2.83064 3.03025 3.28380 3.84610 Alpha virt. eigenvalues -- 3.84742 4.13135 4.15806 4.15927 4.37152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.759831 0.425315 -0.043485 -0.038242 -0.044145 0.430611 2 C 0.425315 4.697339 0.431347 -0.051019 -0.038176 -0.052566 3 N -0.043485 0.431347 6.737070 0.430484 -0.043375 -0.037740 4 C -0.038242 -0.051019 0.430484 4.697510 0.425393 -0.052357 5 N -0.044145 -0.038176 -0.043375 0.425393 6.756575 0.431439 6 C 0.430611 -0.052566 -0.037740 -0.052357 0.431439 4.695315 7 H -0.064302 0.394691 -0.062815 0.005538 -0.000602 0.005381 8 H -0.000601 0.005530 -0.062652 0.394825 -0.063930 0.005397 9 H -0.065282 0.005415 -0.000609 0.005437 -0.065062 0.393544 7 8 9 1 N -0.064302 -0.000601 -0.065282 2 C 0.394691 0.005530 0.005415 3 N -0.062815 -0.062652 -0.000609 4 C 0.005538 0.394825 0.005437 5 N -0.000602 -0.063930 -0.065062 6 C 0.005381 0.005397 0.393544 7 H 0.544949 -0.000173 -0.000187 8 H -0.000173 0.541925 -0.000185 9 H -0.000187 -0.000185 0.563802 Mulliken atomic charges: 1 1 N -0.359699 2 C 0.182124 3 N -0.348225 4 C 0.182432 5 N -0.358117 6 C 0.180975 7 H 0.177520 8 H 0.179863 9 H 0.163126 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.359699 2 C 0.359644 3 N -0.348225 4 C 0.362295 5 N -0.358117 6 C 0.344101 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.546765 2 C 0.527807 3 N -0.533001 4 C 0.527747 5 N -0.544759 6 C 0.527177 7 H 0.017543 8 H 0.019650 9 H 0.004601 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.546765 2 C 0.545350 3 N -0.533001 4 C 0.547397 5 N -0.544759 6 C 0.531778 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2520 Z= 0.0000 Tot= 0.2520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5104 YY= -34.6441 ZZ= -33.4588 XY= -0.0274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3060 YY= -0.4397 ZZ= 0.7456 XY= -0.0274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6415 YYY= 12.4870 ZZZ= 0.0000 XYY= 5.6411 XXY= -14.0212 XXZ= 0.0002 XZZ= 0.0000 YZZ= -0.1302 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.1491 YYYY= -236.6566 ZZZZ= -30.3270 XXXY= -0.0818 XXXZ= -0.0002 YYYX= -0.2303 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.3951 XXZZ= -45.5498 YYZZ= -45.6062 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -0.0121 N-N= 2.115418717041D+02 E-N=-1.074895613685D+03 KE= 2.777816784966D+02 Exact polarizability: 52.364 0.016 52.441 0.000 0.000 20.070 Approx polarizability: 92.046 -0.030 91.904 0.000 0.000 30.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000669326 0.001106259 0.000001391 2 6 -0.000263135 -0.001269359 0.000001208 3 7 0.000027310 0.001388764 0.000002696 4 6 0.000200512 -0.001360180 -0.000003921 5 7 -0.000612896 0.001377736 0.000003055 6 6 -0.000018189 -0.001309442 -0.000001052 7 1 0.000021723 -0.000111585 -0.000002073 8 1 -0.000075011 -0.000082815 -0.000000245 9 1 0.000050361 0.000260622 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388764 RMS 0.000645689 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 211.5418717041 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) = -280.364856939 A.U. after 9 cycles Convg = 0.3416D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 41.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36266 -14.36106 -14.36079 -10.28570 -10.28537 Alpha occ. eigenvalues -- -10.28338 -1.03695 -0.91505 -0.91438 -0.69660 Alpha occ. eigenvalues -- -0.69513 -0.56085 -0.55719 -0.46039 -0.44309 Alpha occ. eigenvalues -- -0.44100 -0.38284 -0.33846 -0.33814 -0.28050 Alpha occ. eigenvalues -- -0.27895 Alpha virt. eigenvalues -- -0.05836 -0.05773 0.10555 0.11621 0.13992 Alpha virt. eigenvalues -- 0.14673 0.23128 0.23265 0.26580 0.33192 Alpha virt. eigenvalues -- 0.33220 0.37493 0.48343 0.56576 0.56851 Alpha virt. eigenvalues -- 0.57002 0.57216 0.63272 0.63776 0.64062 Alpha virt. eigenvalues -- 0.64491 0.65782 0.77547 0.77785 0.80611 Alpha virt. eigenvalues -- 0.81072 0.83221 0.83566 0.84077 0.89535 Alpha virt. eigenvalues -- 0.90359 0.94703 0.94836 1.14652 1.17195 Alpha virt. eigenvalues -- 1.17333 1.22453 1.34078 1.43112 1.43188 Alpha virt. eigenvalues -- 1.46259 1.46359 1.49065 1.50808 1.50922 Alpha virt. eigenvalues -- 1.67501 1.79480 1.79493 1.83479 1.93377 Alpha virt. eigenvalues -- 2.14000 2.14055 2.14897 2.14954 2.21210 Alpha virt. eigenvalues -- 2.21225 2.36124 2.36202 2.38137 2.48694 Alpha virt. eigenvalues -- 2.48777 2.55750 2.66025 2.66086 2.73171 Alpha virt. eigenvalues -- 2.83020 2.83066 3.03025 3.28380 3.84608 Alpha virt. eigenvalues -- 3.84744 4.13135 4.15805 4.15929 4.37152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.742515 0.432697 -0.043853 -0.037862 -0.043192 0.427675 2 C 0.432697 4.696274 0.426877 -0.052910 -0.037937 -0.051405 3 N -0.043853 0.426877 6.765279 0.427711 -0.043961 -0.038360 4 C -0.037862 -0.052910 0.427711 4.695817 0.432798 -0.051627 5 N -0.043192 -0.037937 -0.043961 0.432798 6.745683 0.426831 6 C 0.427675 -0.051405 -0.038360 -0.051627 0.426831 4.698072 7 H -0.063696 0.394108 -0.065218 0.005362 -0.000606 0.005521 8 H -0.000607 0.005367 -0.065373 0.393897 -0.064066 0.005505 9 H -0.062743 0.005483 -0.000598 0.005460 -0.062948 0.395058 7 8 9 1 N -0.063696 -0.000607 -0.062743 2 C 0.394108 0.005367 0.005483 3 N -0.065218 -0.065373 -0.000598 4 C 0.005362 0.393897 0.005460 5 N -0.000606 -0.064066 -0.062948 6 C 0.005521 0.005505 0.395058 7 H 0.555359 -0.000190 -0.000176 8 H -0.000190 0.558475 -0.000178 9 H -0.000176 -0.000178 0.536839 Mulliken atomic charges: 1 1 N -0.350934 2 C 0.181446 3 N -0.362503 4 C 0.181354 5 N -0.352603 6 C 0.182730 7 H 0.169536 8 H 0.167170 9 H 0.183804 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.350934 2 C 0.350982 3 N -0.362503 4 C 0.348524 5 N -0.352603 6 C 0.366534 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.536291 2 C 0.527514 3 N -0.550066 4 C 0.527279 5 N -0.538168 6 C 0.527937 7 H 0.010371 8 H 0.008247 9 H 0.023179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.536291 2 C 0.537885 3 N -0.550066 4 C 0.535525 5 N -0.538168 6 C 0.551116 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2514 Z= 0.0000 Tot= 0.2514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6423 YY= -34.5123 ZZ= -33.4588 XY= 0.0271 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4378 YY= -0.3078 ZZ= 0.7456 XY= 0.0271 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6415 YYY= 14.7819 ZZZ= 0.0000 XYY= 5.6411 XXY= -13.2562 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.1301 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.2982 YYYY= -234.7940 ZZZZ= -30.3270 XXXY= 0.0821 XXXZ= -0.0002 YYYX= 0.2287 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.7519 XXZZ= -45.6079 YYZZ= -45.5481 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= 0.0120 N-N= 2.115418717041D+02 E-N=-1.074895614017D+03 KE= 2.777816785425D+02 Exact polarizability: 52.442 -0.017 52.363 0.000 0.000 20.070 Approx polarizability: 91.906 0.027 92.043 0.000 0.000 30.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000050726 -0.001686444 0.000001381 2 6 -0.000056583 0.001189520 0.000001180 3 7 0.000192988 -0.000619829 0.000002720 4 6 -0.000081708 0.001228783 -0.000003944 5 7 -0.000159844 -0.001701487 0.000003061 6 6 0.000057248 0.001637462 -0.000001018 7 1 -0.000184130 0.000056349 -0.000002063 8 1 0.000206202 -0.000045344 -0.000000253 9 1 -0.000024900 -0.000059010 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701487 RMS 0.000663710 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 211.5418716869 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) = -280.364799357 A.U. after 7 cycles Convg = 0.9581D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 41.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36150 -14.36149 -14.36148 -10.28482 -10.28481 Alpha occ. eigenvalues -- -10.28481 -1.03693 -0.91472 -0.91470 -0.69586 Alpha occ. eigenvalues -- -0.69585 -0.56082 -0.55719 -0.46037 -0.44206 Alpha occ. eigenvalues -- -0.44204 -0.38281 -0.33831 -0.33829 -0.27974 Alpha occ. eigenvalues -- -0.27973 Alpha virt. eigenvalues -- -0.05804 -0.05803 0.10554 0.11689 0.14301 Alpha virt. eigenvalues -- 0.14301 0.23198 0.23200 0.26578 0.33206 Alpha virt. eigenvalues -- 0.33208 0.37489 0.48348 0.56708 0.56709 Alpha virt. eigenvalues -- 0.57109 0.57111 0.63288 0.63921 0.63922 Alpha virt. eigenvalues -- 0.64489 0.65770 0.77667 0.77669 0.80848 Alpha virt. eigenvalues -- 0.80849 0.83430 0.83432 0.84001 0.89534 Alpha virt. eigenvalues -- 0.90348 0.94768 0.94771 1.14653 1.17263 Alpha virt. eigenvalues -- 1.17266 1.22454 1.34080 1.43149 1.43152 Alpha virt. eigenvalues -- 1.46308 1.46310 1.49065 1.50864 1.50867 Alpha virt. eigenvalues -- 1.67503 1.79484 1.79489 1.83479 1.93378 Alpha virt. eigenvalues -- 2.14026 2.14030 2.14924 2.14928 2.21217 Alpha virt. eigenvalues -- 2.21219 2.36162 2.36167 2.38136 2.48736 Alpha virt. eigenvalues -- 2.48738 2.55748 2.66054 2.66057 2.73172 Alpha virt. eigenvalues -- 2.83043 2.83045 3.03025 3.28380 3.84676 Alpha virt. eigenvalues -- 3.84678 4.13136 4.15866 4.15869 4.37152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.751164 0.429042 -0.043673 -0.038052 -0.043658 0.429111 2 C 0.429042 4.696723 0.429154 -0.051972 -0.038055 -0.051985 3 N -0.043673 0.429154 6.751074 0.429121 -0.043668 -0.038054 4 C -0.038052 -0.051972 0.429121 4.696605 0.429111 -0.051988 5 N -0.043658 -0.038055 -0.043668 0.429111 6.751154 0.429101 6 C 0.429111 -0.051985 -0.038054 -0.051988 0.429101 4.696702 7 H -0.064000 0.394417 -0.064000 0.005450 -0.000604 0.005450 8 H -0.000604 0.005449 -0.063993 0.394405 -0.064002 0.005451 9 H -0.064002 0.005452 -0.000604 0.005451 -0.064000 0.394415 7 8 9 1 N -0.064000 -0.000604 -0.064002 2 C 0.394417 0.005449 0.005452 3 N -0.064000 -0.063993 -0.000604 4 C 0.005450 0.394405 0.005451 5 N -0.000604 -0.064002 -0.064000 6 C 0.005450 0.005451 0.394415 7 H 0.550109 -0.000181 -0.000181 8 H -0.000181 0.550111 -0.000181 9 H -0.000181 -0.000181 0.550112 Mulliken atomic charges: 1 1 N -0.355329 2 C 0.181774 3 N -0.355357 4 C 0.181870 5 N -0.355380 6 C 0.181796 7 H 0.173541 8 H 0.173546 9 H 0.173539 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.355329 2 C 0.355316 3 N -0.355357 4 C 0.355416 5 N -0.355380 6 C 0.355334 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.541528 2 C 0.527640 3 N -0.541529 4 C 0.527479 5 N -0.541466 6 C 0.527491 7 H 0.013973 8 H 0.013979 9 H 0.013961 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.541528 2 C 0.541613 3 N -0.541529 4 C 0.541459 5 N -0.541466 6 C 0.541452 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= -0.0964 Tot= 0.0964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5761 YY= -34.5767 ZZ= -33.4589 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3722 YY= -0.3728 ZZ= 0.7450 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6414 YYY= 13.6373 ZZZ= -0.1084 XYY= 5.6419 XXY= -13.6395 XXZ= -0.1409 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.1409 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.7205 YYYY= -235.7085 ZZZZ= -30.3271 XXXY= -0.0005 XXXZ= 0.0030 YYYX= -0.0002 YYYZ= -0.0077 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.5710 XXZZ= -45.5787 YYZZ= -45.5764 XXYZ= 0.0076 YYXZ= -0.0032 ZZXY= -0.0001 N-N= 2.115418716869D+02 E-N=-1.074895758826D+03 KE= 2.777816678706D+02 Exact polarizability: 52.402 0.000 52.400 0.000 0.000 20.070 Approx polarizability: 91.975 -0.001 91.969 0.000 0.000 30.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000365930 -0.000296296 0.000444689 2 6 -0.000160381 -0.000040788 -0.000324964 3 7 0.000112101 0.000402087 0.000445658 4 6 0.000059916 -0.000067229 -0.000329620 5 7 -0.000390612 -0.000164687 0.000446088 6 6 0.000019578 0.000166708 -0.000326914 7 1 -0.000079389 -0.000024511 -0.000119261 8 1 0.000061771 -0.000057385 -0.000117422 9 1 0.000011086 0.000082101 -0.000118255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446088 RMS 0.000244847 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. 96 basis functions, 180 primitive gaussians, 96 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.5418717041 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 96 RedAO= T NBF= 96 NBsUse= 96 1.00D-06 NBFU= 96 The nuclear repulsion energy is now 211.5418717212 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) = -280.364799424 A.U. after 7 cycles Convg = 0.9456D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 96 NBasis= 96 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 96 NOA= 21 NOB= 21 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 41.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36150 -14.36149 -14.36148 -10.28482 -10.28481 Alpha occ. eigenvalues -- -10.28481 -1.03693 -0.91472 -0.91470 -0.69586 Alpha occ. eigenvalues -- -0.69585 -0.56082 -0.55719 -0.46037 -0.44206 Alpha occ. eigenvalues -- -0.44204 -0.38281 -0.33831 -0.33829 -0.27974 Alpha occ. eigenvalues -- -0.27973 Alpha virt. eigenvalues -- -0.05804 -0.05803 0.10554 0.11689 0.14301 Alpha virt. eigenvalues -- 0.14301 0.23198 0.23200 0.26578 0.33206 Alpha virt. eigenvalues -- 0.33208 0.37489 0.48348 0.56708 0.56709 Alpha virt. eigenvalues -- 0.57109 0.57111 0.63288 0.63921 0.63922 Alpha virt. eigenvalues -- 0.64489 0.65770 0.77667 0.77669 0.80848 Alpha virt. eigenvalues -- 0.80849 0.83430 0.83432 0.84001 0.89534 Alpha virt. eigenvalues -- 0.90348 0.94768 0.94771 1.14653 1.17263 Alpha virt. eigenvalues -- 1.17266 1.22454 1.34080 1.43149 1.43152 Alpha virt. eigenvalues -- 1.46308 1.46310 1.49065 1.50864 1.50867 Alpha virt. eigenvalues -- 1.67503 1.79484 1.79489 1.83479 1.93378 Alpha virt. eigenvalues -- 2.14026 2.14030 2.14924 2.14928 2.21217 Alpha virt. eigenvalues -- 2.21219 2.36162 2.36167 2.38136 2.48736 Alpha virt. eigenvalues -- 2.48738 2.55748 2.66054 2.66057 2.73172 Alpha virt. eigenvalues -- 2.83043 2.83045 3.03025 3.28380 3.84676 Alpha virt. eigenvalues -- 3.84678 4.13136 4.15866 4.15869 4.37152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.751164 0.429042 -0.043673 -0.038052 -0.043658 0.429111 2 C 0.429042 4.696724 0.429154 -0.051973 -0.038055 -0.051985 3 N -0.043673 0.429154 6.751075 0.429121 -0.043668 -0.038054 4 C -0.038052 -0.051973 0.429121 4.696605 0.429112 -0.051989 5 N -0.043658 -0.038055 -0.043668 0.429112 6.751154 0.429101 6 C 0.429111 -0.051985 -0.038054 -0.051989 0.429101 4.696703 7 H -0.064000 0.394417 -0.064000 0.005450 -0.000604 0.005450 8 H -0.000604 0.005449 -0.063993 0.394405 -0.064002 0.005451 9 H -0.064002 0.005452 -0.000604 0.005451 -0.064000 0.394415 7 8 9 1 N -0.064000 -0.000604 -0.064002 2 C 0.394417 0.005449 0.005452 3 N -0.064000 -0.063993 -0.000604 4 C 0.005450 0.394405 0.005451 5 N -0.000604 -0.064002 -0.064000 6 C 0.005450 0.005451 0.394415 7 H 0.550108 -0.000181 -0.000181 8 H -0.000181 0.550110 -0.000181 9 H -0.000181 -0.000181 0.550112 Mulliken atomic charges: 1 1 N -0.355329 2 C 0.181774 3 N -0.355357 4 C 0.181870 5 N -0.355380 6 C 0.181795 7 H 0.173542 8 H 0.173546 9 H 0.173539 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.355329 2 C 0.355316 3 N -0.355357 4 C 0.355416 5 N -0.355380 6 C 0.355334 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.541528 2 C 0.527639 3 N -0.541529 4 C 0.527479 5 N -0.541466 6 C 0.527490 7 H 0.013973 8 H 0.013979 9 H 0.013961 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.541528 2 C 0.541613 3 N -0.541529 4 C 0.541459 5 N -0.541466 6 C 0.541452 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 386.8219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0964 Tot= 0.0964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5761 YY= -34.5767 ZZ= -33.4589 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3722 YY= -0.3728 ZZ= 0.7450 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6414 YYY= 13.6374 ZZZ= 0.1084 XYY= 5.6419 XXY= -13.6395 XXZ= 0.1412 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.1412 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.7205 YYYY= -235.7085 ZZZZ= -30.3271 XXXY= -0.0005 XXXZ= -0.0034 YYYX= -0.0002 YYYZ= 0.0079 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.5710 XXZZ= -45.5787 YYZZ= -45.5764 XXYZ= -0.0080 YYXZ= 0.0032 ZZXY= -0.0001 N-N= 2.115418717212D+02 E-N=-1.074895760277D+03 KE= 2.777816680461D+02 Exact polarizability: 52.402 0.000 52.400 0.000 0.000 20.070 Approx polarizability: 91.975 -0.001 91.969 0.000 0.000 30.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000365928 -0.000296274 -0.000441917 2 6 -0.000160431 -0.000040795 0.000327352 3 7 0.000112108 0.000402060 -0.000440243 4 6 0.000059970 -0.000067215 0.000321756 5 7 -0.000390636 -0.000164690 -0.000439973 6 6 0.000019611 0.000166717 0.000324844 7 1 -0.000079394 -0.000024515 0.000115125 8 1 0.000061763 -0.000057386 0.000116924 9 1 0.000011081 0.000082097 0.000116132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441917 RMS 0.000243394 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.2079513509D-04 Isotropic polarizability= 41.62 Bohr**3. 1 2 3 1 0.524030D+02 2 -0.300432D-03 0.524009D+02 3 0.328579D-04 0.265902D-04 0.200703D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.2207432384D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 5.5044036731D-04 Max difference in off-diagonal hyperpolarizabilities= 5.1739697279D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.853362D+01 K= 2 block: 1 2 1 -0.206292D+02 2 0.853178D+01 0.206284D+02 K= 3 block: 1 2 3 1 0.188748D-02 2 0.286385D-03 0.128098D-02 3 -0.947482D-04 0.127474D-03 -0.452311D-03 Full mass-weighted force constant matrix: Low frequencies --- -15.1752 -11.9524 -0.0013 -0.0011 0.0006 4.0579 Low frequencies --- 352.4766 352.6309 692.3975 Diagonal vibrational polarizability: 3.2718248 3.2708780 1.3877536 Diagonal vibrational hyperpolarizability: -4.1115060 9.9564864 0.0008337 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 -- 352.4755 352.6292 692.3974 Red. masses -- 3.3487 3.3491 8.9246 Frc consts -- 0.2451 0.2454 2.5209 IR Inten -- 0.0000 0.0000 17.0952 Raman Activ -- 1.4662 1.4659 5.1524 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.26 0.00 0.00 0.10 -0.38 0.16 0.00 2 6 0.00 0.00 -0.18 0.00 0.00 0.14 -0.06 0.14 0.00 3 7 0.00 0.00 -0.04 0.00 0.00 -0.27 0.15 0.39 0.00 4 6 0.00 0.00 0.21 0.00 0.00 0.08 0.32 -0.15 0.00 5 7 0.00 0.00 -0.21 0.00 0.00 0.17 0.08 -0.19 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.23 -0.12 -0.33 0.00 7 1 0.00 0.00 -0.57 0.00 0.00 0.46 0.09 -0.24 0.00 8 1 0.00 0.00 0.68 0.00 0.00 0.26 0.20 -0.32 0.00 9 1 0.00 0.00 -0.11 0.00 0.00 -0.73 0.08 -0.37 0.00 4 5 6 A A A Frequencies -- 692.5091 759.0464 942.7950 Red. masses -- 8.9233 1.8757 1.9889 Frc consts -- 2.5213 0.6367 1.0416 IR Inten -- 17.1095 29.3766 0.5158 Raman Activ -- 5.1536 0.0000 0.0000 Depolar (P) -- 0.7500 0.7363 0.7481 Depolar (U) -- 0.8571 0.8481 0.8559 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.28 0.00 0.00 0.00 0.12 0.00 0.00 -0.08 2 6 0.37 0.15 0.00 0.00 0.00 -0.09 0.00 0.00 0.15 3 7 0.15 -0.25 0.00 0.00 0.00 0.12 0.00 0.00 -0.09 4 6 0.08 -0.23 0.00 0.00 0.00 -0.09 0.00 0.00 0.15 5 7 -0.42 -0.18 0.00 0.00 0.00 0.12 0.00 0.00 -0.09 6 6 -0.11 0.21 0.00 0.00 0.00 -0.09 0.00 0.00 0.15 7 1 0.38 0.15 0.00 0.00 0.00 -0.56 0.00 0.00 -0.55 8 1 0.30 0.05 0.00 0.00 0.00 -0.56 0.00 0.00 -0.55 9 1 0.25 0.17 0.00 0.00 0.00 -0.56 0.00 0.00 -0.55 7 8 9 A A A Frequencies -- 1014.0860 1037.0173 1037.1110 Red. masses -- 13.8422 1.4887 1.4886 Frc consts -- 8.3869 0.9432 0.9434 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 18.3945 3.8412 3.8414 Depolar (P) -- 0.1203 0.7500 0.7500 Depolar (U) -- 0.2148 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.45 -0.35 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 2 6 0.05 0.02 0.00 0.00 0.00 -0.14 0.00 0.00 -0.10 3 7 0.07 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.03 4 6 -0.05 0.04 0.00 0.00 0.00 0.15 0.00 0.00 -0.07 5 7 -0.53 -0.22 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.17 7 1 0.06 0.02 0.00 0.00 0.00 0.65 0.00 0.00 0.46 8 1 -0.05 0.04 0.00 0.00 0.00 -0.72 0.00 0.00 0.33 9 1 -0.01 -0.06 0.00 0.00 0.00 0.07 0.00 0.00 -0.80 10 11 12 A A A Frequencies -- 1158.2566 1196.0107 1204.4707 Red. masses -- 6.1473 12.6418 2.3249 Frc consts -- 4.8590 10.6544 1.9872 IR Inten -- 0.0000 0.0002 0.3222 Raman Activ -- 13.7532 0.0059 3.6685 Depolar (P) -- 0.0766 0.7310 0.7500 Depolar (U) -- 0.1423 0.8446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.00 0.23 0.29 0.00 -0.04 -0.07 0.00 2 6 0.36 0.15 0.00 0.16 -0.41 0.00 0.17 -0.02 0.00 3 7 0.00 -0.04 0.00 -0.35 0.04 0.00 -0.04 0.10 0.00 4 6 -0.31 0.24 0.00 0.29 0.36 0.00 -0.09 -0.13 0.00 5 7 0.03 0.01 0.00 0.13 -0.33 0.00 0.11 0.00 0.00 6 6 -0.05 -0.39 0.00 -0.44 0.04 0.00 -0.07 0.16 0.00 7 1 0.39 0.16 0.00 -0.04 0.08 0.00 0.28 -0.26 0.00 8 1 -0.34 0.26 0.00 0.02 0.02 0.00 -0.45 -0.60 0.00 9 1 -0.06 -0.42 0.00 0.04 -0.02 0.00 -0.37 0.21 0.00 13 14 15 A A A Frequencies -- 1204.9169 1415.6125 1452.7415 Red. masses -- 2.3179 1.1213 1.9231 Frc consts -- 1.9827 1.3239 2.3913 IR Inten -- 0.3326 0.0002 72.1345 Raman Activ -- 3.6844 0.0000 2.4421 Depolar (P) -- 0.7500 0.6653 0.7500 Depolar (U) -- 0.8571 0.7990 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 -0.07 0.00 -0.03 -0.03 0.00 0.10 0.15 0.00 2 6 0.02 0.16 0.00 0.01 -0.03 0.00 -0.10 -0.03 0.00 3 7 -0.08 -0.05 0.00 0.04 -0.01 0.00 0.11 -0.05 0.00 4 6 0.14 -0.10 0.00 0.02 0.03 0.00 0.00 0.03 0.00 5 7 0.02 0.09 0.00 -0.02 0.04 0.00 -0.06 0.04 0.00 6 6 -0.14 -0.07 0.00 -0.04 0.00 0.00 0.00 -0.09 0.00 7 1 -0.17 0.64 0.00 -0.22 0.53 0.00 0.00 -0.29 0.00 8 1 0.16 -0.09 0.00 -0.35 -0.46 0.00 -0.48 -0.59 0.00 9 1 -0.64 -0.01 0.00 0.57 -0.07 0.00 -0.51 -0.02 0.00 16 17 18 A A A Frequencies -- 1453.1307 1611.9206 1612.2159 Red. masses -- 1.9245 4.9331 4.9465 Frc consts -- 2.3943 7.5520 7.5752 IR Inten -- 71.8943 125.7629 126.0297 Raman Activ -- 2.4367 3.7601 3.7565 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 0.00 -0.16 -0.14 0.00 0.08 -0.14 0.00 2 6 -0.03 -0.03 0.00 0.05 0.12 0.00 -0.16 0.33 0.00 3 7 0.14 0.01 0.00 -0.17 -0.08 0.00 0.14 -0.13 0.00 4 6 -0.09 0.06 0.00 0.24 0.27 0.00 -0.01 0.14 0.00 5 7 0.05 -0.17 0.00 -0.12 -0.11 0.00 0.12 -0.18 0.00 6 6 0.03 0.07 0.00 0.28 0.03 0.00 -0.25 0.10 0.00 7 1 -0.32 0.66 0.00 0.15 -0.11 0.00 0.22 -0.60 0.00 8 1 -0.01 0.18 0.00 -0.37 -0.52 0.00 -0.18 -0.09 0.00 9 1 -0.58 0.15 0.00 -0.46 0.13 0.00 0.46 0.01 0.00 19 20 21 A A A Frequencies -- 3193.9689 3194.1073 3199.5467 Red. masses -- 1.0899 1.0899 1.0964 Frc consts -- 6.5507 6.5512 6.6130 IR Inten -- 31.7154 31.7188 0.0096 Raman Activ -- 65.1623 65.1349 208.9420 Depolar (P) -- 0.7491 0.7500 0.0999 Depolar (U) -- 0.8565 0.8571 0.1816 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.00 0.06 0.02 0.00 0.05 0.02 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.01 0.06 0.00 -0.01 -0.05 0.00 7 1 0.32 0.13 0.00 -0.67 -0.28 0.00 -0.54 -0.22 0.00 8 1 0.65 -0.50 0.00 -0.05 0.04 0.00 0.45 -0.34 0.00 9 1 -0.06 -0.44 0.00 -0.09 -0.67 0.00 0.08 0.58 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 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 Molecular mass: 81.03270 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 280.38379 280.40620 560.79000 X 0.99997 0.00825 0.00000 Y -0.00825 0.99997 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30891 0.30889 0.15445 Rotational constants (GHZ): 6.43668 6.43617 3.21821 Zero-point vibrational energy 172124.5 (Joules/Mol) 41.13874 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 507.13 507.35 996.20 996.36 1092.10 (Kelvin) 1356.47 1459.04 1492.03 1492.17 1666.47 1720.79 1732.96 1733.60 2036.75 2090.17 2090.73 2319.19 2319.62 4595.40 4595.60 4603.43 Zero-point correction= 0.065559 (Hartree/Particle) Thermal correction to Energy= 0.069670 Thermal correction to Enthalpy= 0.070614 Thermal correction to Gibbs Free Energy= 0.038227 Sum of electronic and zero-point Energies= -280.299205 Sum of electronic and thermal Energies= -280.295093 Sum of electronic and thermal Enthalpies= -280.294149 Sum of electronic and thermal Free Energies= -280.326537 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.719 14.215 68.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.091 Rotational 0.889 2.981 25.292 Vibrational 41.941 8.254 3.783 Vibration 1 0.729 1.570 1.155 Vibration 2 0.729 1.570 1.154 Q Log10(Q) Ln(Q) Total Bot 0.261253D-17 -17.582939 -40.486214 Total V=0 0.373190D+13 12.571930 28.947939 Vib (Bot) 0.121227D-29 -29.916402 -68.885060 Vib (Bot) 1 0.522596D+00 -0.281834 -0.648946 Vib (Bot) 2 0.522316D+00 -0.282066 -0.649482 Vib (V=0) 0.173168D+01 0.238468 0.549093 Vib (V=0) 1 0.122326D+01 0.087519 0.201521 Vib (V=0) 2 0.122306D+01 0.087447 0.201355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286712D+08 7.457446 17.171403 Rotational 0.751652D+05 4.876017 11.227444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000392672 0.000001301 0.000259724 2 6 -0.000155201 0.000001225 0.000055756 3 7 0.000073007 0.000002701 -0.000410995 4 6 0.000065589 -0.000003947 0.000060826 5 7 -0.000373016 0.000003130 0.000201483 6 6 0.000003513 -0.000001033 -0.000167212 7 1 -0.000075823 -0.000002053 0.000031570 8 1 0.000066154 -0.000000264 0.000050661 9 1 0.000003104 -0.000001060 -0.000081814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410995 RMS 0.000156257 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000393( 1) 0.000001( 10) 0.000260( 19) 2 C -0.000155( 2) 0.000001( 11) 0.000056( 20) 3 N 0.000073( 3) 0.000003( 12) -0.000411( 21) 4 C 0.000066( 4) -0.000004( 13) 0.000061( 22) 5 N -0.000373( 5) 0.000003( 14) 0.000201( 23) 6 C 0.000004( 6) -0.000001( 15) -0.000167( 24) 7 H -0.000076( 7) -0.000002( 16) 0.000032( 25) 8 H 0.000066( 8) 0.000000( 17) 0.000051( 26) 9 H 0.000003( 9) -0.000001( 18) -0.000082( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000410995 RMS 0.000156257 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 --- 0.02169 0.02171 0.03384 0.07578 0.07579 Eigenvalues --- 0.14397 0.15907 0.15910 0.21346 0.21585 Eigenvalues --- 0.21590 0.36063 0.54631 0.54802 0.54810 Eigenvalues --- 0.69634 1.00165 1.00230 1.11158 1.28613 Eigenvalues --- 1.28697 Angle between quadratic step and forces= 22.49 degrees. Linear search not attempted -- first point. TrRot= 0.000018 0.000009 0.000011 0.000000 0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.20643 0.00039 0.00000 0.00077 0.00078 -2.20565 Y1 0.00047 0.00000 0.00000 0.00001 0.00002 0.00049 Z1 -1.37753 0.00026 0.00000 0.00051 0.00053 -1.37700 X2 -2.15873 -0.00016 0.00000 -0.00029 -0.00027 -2.15900 Y2 0.00042 0.00000 0.00000 0.00001 0.00002 0.00044 Z2 1.14889 0.00006 0.00000 0.00019 0.00021 1.14910 X3 -0.08983 0.00007 0.00000 0.00008 0.00011 -0.08972 Y3 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00001 Z3 2.59948 -0.00041 0.00000 -0.00070 -0.00069 2.59879 X4 2.07437 0.00007 0.00000 0.00016 0.00018 2.07455 Y4 -0.00043 0.00000 0.00000 -0.00001 0.00000 -0.00044 Z4 1.29503 0.00006 0.00000 0.00012 0.00012 1.29515 X5 2.29622 -0.00037 0.00000 -0.00068 -0.00066 2.29556 Y5 -0.00046 0.00000 0.00000 0.00001 0.00002 -0.00044 Z5 -1.22202 0.00020 0.00000 0.00031 0.00031 -1.22171 X6 0.08439 0.00000 0.00000 0.00005 0.00006 0.08445 Y6 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 Z6 -2.44386 -0.00017 0.00000 -0.00038 -0.00037 -2.44423 X7 -3.97451 -0.00008 0.00000 -0.00054 -0.00051 -3.97502 Y7 0.00084 0.00000 0.00000 -0.00006 -0.00004 0.00079 Z7 2.11536 0.00003 0.00000 0.00015 0.00018 2.11554 X8 3.81921 0.00007 0.00000 0.00031 0.00034 3.81954 Y8 -0.00078 0.00000 0.00000 -0.00004 -0.00003 -0.00082 Z8 2.38437 0.00005 0.00000 0.00028 0.00028 2.38465 X9 0.15538 0.00000 0.00000 -0.00002 -0.00002 0.15536 Y9 0.00009 0.00000 0.00000 -0.00003 -0.00002 0.00006 Z9 -4.49961 -0.00008 0.00000 -0.00058 -0.00057 -4.50018 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-6.537449D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 18 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 10:41:32 2010.