Entering Link 1 = C:\G03W\l1.exe PID= 4428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2011 ****************************************** %chk=Molecule_1_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Molecule 1 Frequency -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0 0. 0. 1.26288 C 0 X1 0. -1.26288 N 0 X2 Y1 -2.45643 N 0 X3 Y2 Z1 N 0 X4 Y3 Z2 Variables: X1 0. X2 0. X3 0. X4 0. Y1 0. Y2 0. Y3 0. Z1 2.45643 Z2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0 calculate D2E/DX2 analytically ! ! X2 0.0 calculate D2E/DX2 analytically ! ! X3 0.0 calculate D2E/DX2 analytically ! ! X4 0.0 calculate D2E/DX2 analytically ! ! Y1 0.0 calculate D2E/DX2 analytically ! ! Y2 0.0 calculate D2E/DX2 analytically ! ! Y3 0.0 calculate D2E/DX2 analytically ! ! Z1 2.4564 calculate D2E/DX2 analytically ! ! Z2 0.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262881 2 6 0 0.000000 0.000000 -1.262881 3 7 0 0.000000 0.000000 -2.456428 4 7 0 0.000000 0.000000 2.456428 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.525762 0.000000 3 N 3.719309 1.193547 0.000000 4 N 1.193547 3.719309 4.912856 0.000000 5 N 1.262881 1.262881 2.456428 2.456428 0.000000 Stoichiometry C2N3(1-) Framework group D*H[O(N),C*(NC.CN)] Deg. of freedom 2 Full point group D*H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262881 2 6 0 0.000000 0.000000 -1.262881 3 7 0 0.000000 0.000000 -2.456428 4 7 0 0.000000 0.000000 2.456428 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.4382992 2.4382992 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 75 primitive gaussians, 45 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 118.3241111370 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 13 0 4 4 0 12 6 6 NBsUse= 45 1.00D-06 NBFU= 13 0 4 4 0 12 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.96D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. 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. Keep R1 integrals in memory in canonical form, NReq= 2260749. 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) = -239.127668040 A.U. after 11 cycles Convg = 0.3818D-08 -V/T = 2.0076 S**2 = 0.0000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 45 NOA= 17 NOB= 17 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1336698. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.27D-15 Conv= 1.00D-12. Inverted reduced A of dimension 75 with in-core refinement. Isotropic polarizability for W= 0.000000 34.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.07211 -14.01239 -14.01185 -9.99429 -9.99339 Alpha occ. eigenvalues -- -0.75518 -0.69527 -0.66684 -0.50433 -0.22912 Alpha occ. eigenvalues -- -0.22912 -0.13934 -0.13467 -0.13211 -0.13211 Alpha occ. eigenvalues -- -0.01628 -0.01628 Alpha virt. eigenvalues -- 0.24811 0.24811 0.35430 0.38703 0.38703 Alpha virt. eigenvalues -- 0.48072 0.71136 0.86326 0.87201 0.87201 Alpha virt. eigenvalues -- 0.91915 0.96164 0.96164 1.19143 1.28883 Alpha virt. eigenvalues -- 1.32405 1.32405 1.38248 1.38939 1.38939 Alpha virt. eigenvalues -- 1.40283 1.45489 1.56705 1.56705 2.43239 Alpha virt. eigenvalues -- 2.66878 3.23908 3.35792 Molecular Orbital Coefficients 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O EIGENVALUES -- -14.07211 -14.01239 -14.01185 -9.99429 -9.99339 1 1 C 1S -0.00004 -0.00041 0.00043 0.69627 0.69599 2 2S -0.00220 0.00014 -0.00059 0.07272 0.06860 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00018 -0.00149 0.00091 -0.00347 0.00129 6 3S 0.01446 -0.01636 0.02655 -0.00759 -0.02356 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.04574 -0.06979 0.04240 -0.00963 -0.00064 10 2 C 1S -0.00004 0.00041 0.00043 -0.69627 0.69599 11 2S -0.00220 -0.00014 -0.00059 -0.07272 0.06860 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00018 -0.00149 -0.00091 -0.00347 -0.00129 15 3S 0.01446 0.01636 0.02655 0.00759 -0.02356 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.04574 -0.06979 -0.04240 -0.00963 0.00064 19 3 N 1S -0.01011 0.69720 0.69675 -0.00009 0.00006 20 2S -0.00510 0.08232 0.07964 0.00066 -0.00148 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00009 0.00388 0.00393 0.00149 -0.00213 24 3S 0.03018 -0.08985 -0.07178 -0.00367 0.00355 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00830 -0.02873 -0.02343 0.00290 -0.00160 28 4 N 1S -0.01011 -0.69720 0.69675 0.00009 0.00006 29 2S -0.00510 -0.08232 0.07964 -0.00066 -0.00148 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.00009 0.00388 -0.00393 0.00149 0.00213 33 3S 0.03018 0.08985 -0.07178 0.00367 0.00355 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.00830 -0.02873 0.02343 0.00290 0.00160 37 5 N 1S 0.98569 0.00000 0.01261 0.00000 0.00031 38 2S 0.11651 0.00000 -0.00426 0.00000 -0.00229 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00227 0.00000 0.00017 0.00000 42 3S -0.11901 0.00000 0.04290 0.00000 0.00721 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.03908 0.00000 -0.02828 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O EIGENVALUES -- -0.75518 -0.69527 -0.66684 -0.50433 -0.22912 1 1 C 1S -0.11457 0.11913 -0.05123 -0.08808 0.00000 2 2S 0.13712 -0.13297 0.05882 0.10120 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.24258 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.07264 -0.12458 0.22518 -0.25563 0.00000 6 3S 0.12015 -0.09108 0.05067 0.11605 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.20013 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.04022 0.02383 -0.06140 0.01231 0.00000 10 2 C 1S -0.11457 -0.11913 -0.05123 0.08808 0.00000 11 2S 0.13712 0.13297 0.05882 -0.10120 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.24258 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.07264 -0.12458 -0.22518 -0.25563 0.00000 15 3S 0.12015 0.09108 0.05067 -0.11605 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.20013 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ -0.04022 0.02383 0.06140 0.01231 0.00000 19 3 N 1S -0.04925 -0.13035 -0.12979 -0.05436 0.00000 20 2S 0.05149 0.12326 0.12263 0.05393 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.12420 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.05513 0.12808 0.12187 0.03477 0.00000 24 3S 0.09790 0.38039 0.40233 0.18357 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.09198 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.03258 0.10228 0.09594 0.02035 0.00000 28 4 N 1S -0.04925 0.13035 -0.12979 0.05436 0.00000 29 2S 0.05149 -0.12326 0.12263 -0.05393 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.12420 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ -0.05513 0.12808 -0.12187 0.03477 0.00000 33 3S 0.09790 -0.38039 0.40233 -0.18357 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.09198 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ -0.03258 0.10228 -0.09594 0.02035 0.00000 37 5 N 1S -0.19133 0.00000 0.10600 0.00000 0.00000 38 2S 0.17810 0.00000 -0.09674 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.32700 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 -0.07477 0.00000 0.38295 0.00000 42 3S 0.57830 0.00000 -0.39993 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.29582 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.09762 0.00000 0.32854 0.00000 11 12 13 14 15 (PIU)--O (SGG)--O (SGU)--O (PIG)--O (PIG)--O EIGENVALUES -- -0.22912 -0.13934 -0.13467 -0.13211 -0.13211 1 1 C 1S 0.00000 0.06562 -0.05248 0.00000 0.00000 2 2S 0.00000 -0.09073 0.07697 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.27135 0.00000 4 2PY 0.24258 0.00000 0.00000 0.00000 0.27135 5 2PZ 0.00000 -0.13400 0.16614 0.00000 0.00000 6 3S 0.00000 -0.17562 0.14538 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25699 0.00000 8 3PY 0.20013 0.00000 0.00000 0.00000 0.25699 9 3PZ 0.00000 0.06952 -0.09005 0.00000 0.00000 10 2 C 1S 0.00000 0.06562 0.05248 0.00000 0.00000 11 2S 0.00000 -0.09073 -0.07697 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 -0.27135 0.00000 13 2PY 0.24258 0.00000 0.00000 0.00000 -0.27135 14 2PZ 0.00000 0.13400 0.16614 0.00000 0.00000 15 3S 0.00000 -0.17562 -0.14538 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 -0.25699 0.00000 17 3PY 0.20013 0.00000 0.00000 0.00000 -0.25699 18 3PZ 0.00000 -0.06952 -0.09005 0.00000 0.00000 19 3 N 1S 0.00000 -0.10288 -0.09892 0.00000 0.00000 20 2S 0.00000 0.08443 0.08178 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 -0.24695 0.00000 22 2PY 0.12420 0.00000 0.00000 0.00000 -0.24695 23 2PZ 0.00000 -0.26692 -0.27403 0.00000 0.00000 24 3S 0.00000 0.40131 0.36977 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 -0.23139 0.00000 26 3PY 0.09198 0.00000 0.00000 0.00000 -0.23139 27 3PZ 0.00000 -0.26301 -0.27671 0.00000 0.00000 28 4 N 1S 0.00000 -0.10288 0.09892 0.00000 0.00000 29 2S 0.00000 0.08443 -0.08178 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.24695 0.00000 31 2PY 0.12420 0.00000 0.00000 0.00000 0.24695 32 2PZ 0.00000 0.26692 -0.27403 0.00000 0.00000 33 3S 0.00000 0.40131 -0.36977 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 0.23139 0.00000 35 3PY 0.09198 0.00000 0.00000 0.00000 0.23139 36 3PZ 0.00000 0.26301 -0.27671 0.00000 0.00000 37 5 N 1S 0.00000 -0.03366 0.00000 0.00000 0.00000 38 2S 0.00000 0.02377 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.32700 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 -0.07603 0.00000 0.00000 42 3S 0.00000 0.26907 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.29582 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 -0.13852 0.00000 0.00000 16 17 18 19 20 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGG)--V EIGENVALUES -- -0.01628 -0.01628 0.24811 0.24811 0.35430 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11719 2 2S 0.00000 0.00000 0.00000 0.00000 0.05519 3 2PX -0.06869 0.00000 0.30094 0.00000 0.00000 4 2PY 0.00000 -0.06869 0.00000 0.30094 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.19437 6 3S 0.00000 0.00000 0.00000 0.00000 1.36201 7 3PX -0.08828 0.00000 0.44466 0.00000 0.00000 8 3PY 0.00000 -0.08828 0.00000 0.44466 0.00000 9 3PZ 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41 2PZ 0.00000 -0.00139 0.00000 0.00000 0.00000 42 3S 0.00000 -0.02157 0.00003 0.00009 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.00065 44 3PY -0.01101 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.01741 0.00009 0.00043 0.00000 31 32 33 34 35 31 2PY 0.31403 32 2PZ 0.00000 0.36376 33 3S 0.00000 0.00000 1.32358 34 3PX 0.00000 0.00000 0.00000 0.33998 35 3PY 0.16704 0.00000 0.00000 0.00000 0.33998 36 3PZ 0.00000 0.17867 0.00000 0.00000 0.00000 37 5 N 1S 0.00000 0.00000 0.00004 0.00000 0.00000 38 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 -0.00056 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 -0.00056 41 2PZ 0.00000 0.00000 -0.00025 0.00000 0.00000 42 3S 0.00000 -0.00163 -0.00028 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.01101 0.00000 44 3PY -0.00065 0.00000 0.00000 0.00000 -0.01101 45 3PZ 0.00000 -0.00242 0.00571 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.33668 37 5 N 1S 0.00010 2.04144 38 2S -0.00042 0.02716 0.11048 39 2PX 0.00000 0.00000 0.00000 0.41942 40 2PY 0.00000 0.00000 0.00000 0.00000 0.41942 41 2PZ -0.00139 0.00000 0.00000 0.00000 0.00000 42 3S -0.02157 -0.10274 0.20161 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.24443 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.24443 45 3PZ -0.01741 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.31606 42 3S 0.00000 1.16564 43 3PX 0.00000 0.00000 0.55708 44 3PY 0.00000 0.00000 0.00000 0.55708 45 3PZ 0.14815 0.00000 0.00000 0.00000 0.27796 Gross orbital populations: 1 1 1 C 1S 1.98342 2 2S 0.43955 3 2PX 0.49582 4 2PY 0.49582 5 2PZ 0.69401 6 3S 0.36436 7 3PX 0.53625 8 3PY 0.53625 9 3PZ -0.06463 10 2 C 1S 1.98342 11 2S 0.43955 12 2PX 0.49582 13 2PY 0.49582 14 2PZ 0.69401 15 3S 0.36436 16 3PX 0.53625 17 3PY 0.53625 18 3PZ -0.06463 19 3 N 1S 1.99033 20 2S 0.41675 21 2PX 0.53348 22 2PY 0.53348 23 2PZ 0.65751 24 3S 1.43126 25 3PX 0.65948 26 3PY 0.65948 27 3PZ 0.69134 28 4 N 1S 1.99033 29 2S 0.41675 30 2PX 0.53348 31 2PY 0.53348 32 2PZ 0.65751 33 3S 1.43126 34 3PX 0.65948 35 3PY 0.65948 36 3PZ 0.69134 37 5 N 1S 1.98656 38 2S 0.36818 39 2PX 0.69650 40 2PY 0.69650 41 2PZ 0.59970 42 3S 1.24151 43 3PX 0.85346 44 3PY 0.85346 45 3PZ 0.59623 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.399206 -0.016827 -0.000021 0.784336 0.314159 2 C -0.016827 4.399206 0.784336 -0.000021 0.314159 3 N -0.000021 0.784336 6.852226 -0.000001 -0.063439 4 N 0.784336 -0.000021 -0.000001 6.852226 -0.063439 5 N 0.314159 0.314159 -0.063439 -0.063439 7.390650 Mulliken atomic charges: 1 1 C 0.519147 2 C 0.519147 3 N -0.573102 4 N -0.573102 5 N -0.892091 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.519147 2 C 0.519147 3 N -0.573102 4 N -0.573102 5 N -0.892091 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 0.910736 2 C 0.910736 3 N -0.787685 4 N -0.787685 5 N -1.246101 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.910736 2 C 0.910736 3 N -0.787685 4 N -0.787685 5 N -1.246101 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 457.7362 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0273 YY= -28.0273 ZZ= -61.9323 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3017 YY= 11.3017 ZZ= -22.6033 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0364 YYYY= -24.0364 ZZZZ= -821.7061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0121 XXZZ= -97.5114 YYZZ= -97.5114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.183241111370D+02 E-N=-8.023176565740D+02 KE= 2.373142599046D+02 Symmetry AG KE= 1.318879684743D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.719613731170D+00 Symmetry B3G KE= 2.719613731170D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.779972222164D+01 Symmetry B2U KE= 6.093670873169D+00 Symmetry B3U KE= 6.093670873170D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.07211 21.84074 2 (SGU)--O -14.01239 21.84959 3 (SGG)--O -14.01185 21.84444 4 (SGU)--O -9.99429 15.78859 5 (SGG)--O -9.99339 15.79264 6 (SGG)--O -0.75518 2.12907 7 (SGU)--O -0.69527 2.20802 8 (SGG)--O -0.66684 2.27500 9 (SGU)--O -0.50433 2.02836 10 (PIU)--O -0.22912 1.30657 11 (PIU)--O -0.22912 1.30657 12 (SGG)--O -0.13934 2.06210 13 (SGU)--O -0.13467 2.02529 14 (PIG)--O -0.13211 1.35981 15 (PIG)--O -0.13211 1.35981 16 (PIU)--O -0.01628 1.74027 17 (PIU)--O -0.01628 1.74027 18 (PIG)--V 0.24811 1.81323 19 (PIG)--V 0.24811 1.81323 20 (SGG)--V 0.35430 2.82229 21 (PIU)--V 0.38703 2.22785 22 (PIU)--V 0.38703 2.22785 23 (SGU)--V 0.48072 2.22317 24 (SGG)--V 0.71136 1.53516 25 (SGU)--V 0.86326 1.76888 26 (PIU)--V 0.87201 2.41056 27 (PIU)--V 0.87201 2.41056 28 (SGG)--V 0.91915 3.48804 29 (PIG)--V 0.96164 2.51026 30 (PIG)--V 0.96164 2.51026 31 (SGU)--V 1.19143 3.39194 32 (SGG)--V 1.28883 2.97033 33 (PIU)--V 1.32405 3.78087 34 (PIU)--V 1.32405 3.78087 35 (SGU)--V 1.38248 4.03865 36 (PIG)--V 1.38939 3.73201 37 (PIG)--V 1.38939 3.73201 38 (SGG)--V 1.40283 4.49825 39 (SGU)--V 1.45489 4.81980 40 (PIU)--V 1.56705 3.73553 41 (PIU)--V 1.56705 3.73553 42 (SGU)--V 2.43239 4.52380 43 (SGG)--V 2.66878 4.80572 44 (SGU)--V 3.23908 5.09840 45 (SGG)--V 3.35792 5.15870 Total kinetic energy from orbitals= 2.373142599046D+02 Exact polarizability: 12.155 0.000 12.155 0.000 0.000 78.146 Approx polarizability: 13.905 0.000 13.905 0.000 0.000 190.224 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Molecule 1 Frequency Storage needed: 6309 in NPA, 8269 in NBO ( 6291363 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99956 -9.85941 2 C 1 S Val( 2S) 0.71293 0.11342 3 C 1 S Ryd( 3S) 0.00062 1.15237 4 C 1 px Val( 2p) 0.98611 0.09087 5 C 1 px Ryd( 3p) 0.00188 0.91996 6 C 1 py Val( 2p) 0.98611 0.09087 7 C 1 py Ryd( 3p) 0.00188 0.91996 8 C 1 pz Val( 2p) 0.90539 0.33699 9 C 1 pz Ryd( 3p) 0.02660 0.84077 10 C 2 S Cor( 1S) 1.99956 -9.85941 11 C 2 S Val( 2S) 0.71293 0.11342 12 C 2 S Ryd( 3S) 0.00062 1.15237 13 C 2 px Val( 2p) 0.98611 0.09087 14 C 2 px Ryd( 3p) 0.00188 0.91996 15 C 2 py Val( 2p) 0.98611 0.09087 16 C 2 py Ryd( 3p) 0.00188 0.91996 17 C 2 pz Val( 2p) 0.90539 0.33699 18 C 2 pz Ryd( 3p) 0.02660 0.84077 19 N 3 S Cor( 1S) 1.99929 -13.73652 20 N 3 S Val( 2S) 1.61384 -0.38393 21 N 3 S Ryd( 3S) 0.00147 3.03482 22 N 3 px Val( 2p) 1.22258 0.06708 23 N 3 px Ryd( 3p) 0.00067 1.38689 24 N 3 py Val( 2p) 1.22258 0.06708 25 N 3 py Ryd( 3p) 0.00067 1.38689 26 N 3 pz Val( 2p) 1.49522 0.03243 27 N 3 pz Ryd( 3p) 0.00130 1.33214 28 N 4 S Cor( 1S) 1.99929 -13.73652 29 N 4 S Val( 2S) 1.61384 -0.38393 30 N 4 S Ryd( 3S) 0.00147 3.03482 31 N 4 px Val( 2p) 1.22258 0.06708 32 N 4 px Ryd( 3p) 0.00067 1.38689 33 N 4 py Val( 2p) 1.22258 0.06708 34 N 4 py Ryd( 3p) 0.00067 1.38689 35 N 4 pz Val( 2p) 1.49522 0.03243 36 N 4 pz Ryd( 3p) 0.00130 1.33214 37 N 5 S Cor( 1S) 1.99814 -13.87906 38 N 5 S Val( 2S) 1.11111 -0.20941 39 N 5 S Ryd( 3S) 0.00190 2.79273 40 N 5 px Val( 2p) 1.57578 -0.01959 41 N 5 px Ryd( 3p) 0.00173 1.46178 42 N 5 py Val( 2p) 1.57578 -0.01959 43 N 5 py Ryd( 3p) 0.00173 1.46178 44 N 5 pz Val( 2p) 1.37382 -0.07288 45 N 5 pz Ryd( 3p) 0.00257 2.41020 WARNING: 1 low occupancy (<1.9990e) core orbital found on N 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.37890 1.99956 3.59055 0.03099 5.62110 C 2 0.37890 1.99956 3.59055 0.03099 5.62110 N 3 -0.55762 1.99929 5.55422 0.00410 7.55762 N 4 -0.55762 1.99929 5.55422 0.00410 7.55762 N 5 -0.64257 1.99814 5.63649 0.00794 7.64257 ======================================================================= * Total * -1.00000 9.99584 23.92604 0.07812 34.00000 Natural Population -------------------------------------------------------- Core 9.99584 ( 99.9584% of 10) Valence 23.92604 ( 99.6918% of 24) Natural Minimal Basis 33.92188 ( 99.7702% of 34) Natural Rydberg Basis 0.07812 ( 0.2298% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.71)2p( 2.88)3p( 0.03) C 2 [core]2S( 0.71)2p( 2.88)3p( 0.03) N 3 [core]2S( 1.61)2p( 3.94) N 4 [core]2S( 1.61)2p( 3.94) N 5 [core]2S( 1.11)2p( 4.53)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 32.96268 1.03732 5 8 0 4 2 4 0.35 2(2) 1.90 32.96268 1.03732 5 8 0 4 2 4 0.35 3(1) 1.80 31.96788 2.03212 5 8 0 4 2 4 1.53 4(2) 1.80 32.96268 1.03732 5 8 0 4 2 4 0.35 5(3) 1.80 31.96788 2.03212 5 8 0 4 2 4 1.53 6(4) 1.80 31.96788 2.03212 5 8 0 4 2 4 1.53 7(5) 1.80 32.96268 1.03732 5 8 0 4 2 4 0.35 8(1) 1.70 31.96788 2.03212 5 8 0 4 2 4 1.53 9(2) 1.70 32.96268 1.03732 5 8 0 4 2 4 0.35 10(3) 1.70 31.96788 2.03212 5 8 0 4 2 4 1.53 11(4) 1.70 31.96788 2.03212 5 8 0 4 2 4 1.53 12(5) 1.70 32.96268 1.03732 5 8 0 4 2 4 0.35 13(1) 1.60 31.96788 2.03212 5 8 0 4 2 4 1.53 14(2) 1.60 32.96268 1.03732 5 8 0 4 2 4 0.35 15(3) 1.60 31.96788 2.03212 5 8 0 4 2 4 1.53 16(4) 1.60 31.96788 2.03212 5 8 0 4 2 4 1.53 17(5) 1.60 32.96268 1.03732 5 8 0 4 2 4 0.35 18(1) 1.50 32.96268 1.03732 5 8 0 4 0 4 0.35 19(2) 1.50 32.96268 1.03732 5 8 0 4 0 4 0.35 20(1) 1.90 32.96268 1.03732 5 8 0 4 2 4 0.35 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on N 5 -------------------------------------------------------- Core 9.99582 ( 99.958% of 10) Valence Lewis 22.96686 ( 95.695% of 24) ================== ============================ Total Lewis 32.96268 ( 96.949% of 34) ----------------------------------------------------- Valence non-Lewis 0.98209 ( 2.889% of 34) Rydberg non-Lewis 0.05522 ( 0.162% of 34) ================== ============================ Total non-Lewis 1.03732 ( 3.051% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99168) BD ( 1) C 1 - N 4 ( 42.73%) 0.6537* C 1 s( 52.03%)p 0.92( 47.97%) -0.0003 0.7213 0.0038 0.0000 0.0000 0.0000 0.0000 0.6879 0.0805 ( 57.27%) 0.7568* N 4 s( 42.93%)p 1.33( 57.07%) 0.0000 0.6546 0.0283 0.0000 0.0000 0.0000 0.0000 -0.7553 -0.0142 2. (1.98283) BD ( 2) C 1 - N 4 ( 43.31%) 0.6581* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 0.0000 0.0000 ( 56.69%) 0.7530* N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 0.0000 0.0000 3. (1.98283) BD ( 3) C 1 - N 4 ( 43.31%) 0.6581* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 ( 56.69%) 0.7530* N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 4. (1.98287) BD ( 1) C 1 - N 5 ( 37.91%) 0.6157* C 1 s( 47.94%)p 1.09( 52.06%) -0.0001 0.6924 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.7192 -0.0576 ( 62.09%) 0.7879* N 5 s( 50.00%)p 1.00( 50.00%) -0.0004 0.7071 0.0016 0.0000 0.0000 0.0000 0.0000 0.7071 -0.0063 5. (1.99168) BD ( 1) C 2 - N 3 ( 42.73%) 0.6537* C 2 s( 52.03%)p 0.92( 47.97%) -0.0003 0.7213 0.0038 0.0000 0.0000 0.0000 0.0000 -0.6879 -0.0805 ( 57.27%) 0.7568* N 3 s( 42.93%)p 1.33( 57.07%) 0.0000 0.6546 0.0283 0.0000 0.0000 0.0000 0.0000 0.7553 0.0142 6. (1.98283) BD ( 2) C 2 - N 3 ( 43.31%) 0.6581* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 0.0000 0.0000 ( 56.69%) 0.7530* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 0.0000 0.0000 7. (1.98283) BD ( 3) C 2 - N 3 ( 43.31%) 0.6581* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 ( 56.69%) 0.7530* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 8. (1.98287) BD ( 1) C 2 - N 5 ( 37.91%) 0.6157* C 2 s( 47.94%)p 1.09( 52.06%) -0.0001 0.6924 -0.0047 0.0000 0.0000 0.0000 0.0000 0.7192 0.0576 ( 62.09%) 0.7879* N 5 s( 50.00%)p 1.00( 50.00%) -0.0004 0.7071 0.0016 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0063 9. (1.99956) CR ( 1) C 1 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 10. (1.99956) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 11. (1.99928) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 12. (1.99928) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 13. (1.99814) CR ( 1) N 5 s(100.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.96741) LP ( 1) N 3 s( 57.12%)p 0.75( 42.88%) -0.0009 0.7557 -0.0138 0.0000 0.0000 0.0000 0.0000 -0.6547 0.0127 15. (1.96741) LP ( 1) N 4 s( 57.12%)p 0.75( 42.88%) -0.0009 0.7557 -0.0138 0.0000 0.0000 0.0000 0.0000 0.6547 -0.0127 16. (1.57582) LP ( 1) N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0053 0.0000 0.0000 0.0000 0.0000 17. (1.57582) LP ( 2) N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0053 0.0000 0.0000 18. (0.01984) RY*( 1) C 1 s( 0.65%)p99.99( 99.35%) 0.0000 -0.0182 0.0784 0.0000 0.0000 0.0000 0.0000 -0.0974 0.9920 19. (0.00050) RY*( 2) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.9990 0.0000 0.0000 20. (0.00050) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0442 0.9990 0.0000 0.0000 0.0000 0.0000 21. (0.00047) RY*( 4) C 1 s( 99.38%)p 0.01( 0.62%) 0.0000 0.0019 0.9969 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0786 22. (0.01984) RY*( 1) C 2 s( 0.65%)p99.99( 99.35%) 0.0000 -0.0182 0.0784 0.0000 0.0000 0.0000 0.0000 0.0974 -0.9920 23. (0.00050) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0442 0.9990 0.0000 0.0000 24. (0.00050) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0442 0.9990 0.0000 0.0000 0.0000 0.0000 25. (0.00047) RY*( 4) C 2 s( 99.38%)p 0.01( 0.62%) 0.0000 0.0019 0.9969 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0786 26. (0.00101) RY*( 1) N 3 s( 20.80%)p 3.81( 79.20%) 0.0000 -0.0205 0.4556 0.0000 0.0000 0.0000 0.0000 -0.0160 0.8898 27. (0.00072) RY*( 2) N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 1.0000 0.0000 0.0000 28. (0.00072) RY*( 3) N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0091 1.0000 0.0000 0.0000 0.0000 0.0000 29. (0.00003) RY*( 4) N 3 s( 79.15%)p 0.26( 20.85%) 30. (0.00101) RY*( 1) N 4 s( 20.80%)p 3.81( 79.20%) 0.0000 -0.0205 0.4556 0.0000 0.0000 0.0000 0.0000 0.0160 -0.8898 31. (0.00072) RY*( 2) N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 1.0000 0.0000 0.0000 32. (0.00072) RY*( 3) N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0091 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00003) RY*( 4) N 4 s( 79.15%)p 0.26( 20.85%) 34. (0.00239) RY*( 1) N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 1.0000 35. (0.00191) RY*( 2) N 5 s(100.00%) 0.0000 -0.0022 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (0.00169) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 1.0000 0.0000 0.0000 37. (0.00169) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0053 1.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00633) BD*( 1) C 1 - N 4 ( 57.27%) 0.7568* C 1 s( 52.03%)p 0.92( 47.97%) -0.0003 0.7213 0.0038 0.0000 0.0000 0.0000 0.0000 0.6879 0.0805 ( 42.73%) -0.6537* N 4 s( 42.93%)p 1.33( 57.07%) 0.0000 0.6546 0.0283 0.0000 0.0000 0.0000 0.0000 -0.7553 -0.0142 39. (0.22721) BD*( 2) C 1 - N 4 ( 56.69%) 0.7530* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 0.0000 0.0000 ( 43.31%) -0.6581* N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 0.0000 0.0000 40. (0.22721) BD*( 3) C 1 - N 4 ( 56.69%) 0.7530* C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 ( 43.31%) -0.6581* N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 41. (0.03030) BD*( 1) C 1 - N 5 ( 62.09%) 0.7879* C 1 s( 47.94%)p 1.09( 52.06%) -0.0001 0.6924 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.7192 -0.0576 ( 37.91%) -0.6157* N 5 s( 50.00%)p 1.00( 50.00%) -0.0004 0.7071 0.0016 0.0000 0.0000 0.0000 0.0000 0.7071 -0.0063 42. (0.00633) BD*( 1) C 2 - N 3 ( 57.27%) 0.7568* C 2 s( 52.03%)p 0.92( 47.97%) -0.0003 0.7213 0.0038 0.0000 0.0000 0.0000 0.0000 -0.6879 -0.0805 ( 42.73%) -0.6537* N 3 s( 42.93%)p 1.33( 57.07%) 0.0000 0.6546 0.0283 0.0000 0.0000 0.0000 0.0000 0.7553 0.0142 43. (0.22721) BD*( 2) C 2 - N 3 ( 56.69%) 0.7530* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 0.0000 0.0000 ( 43.31%) -0.6581* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 0.0000 0.0000 44. (0.22721) BD*( 3) C 2 - N 3 ( 56.69%) 0.7530* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0442 0.0000 0.0000 ( 43.31%) -0.6581* N 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0091 0.0000 0.0000 45. (0.03030) BD*( 1) C 2 - N 5 ( 62.09%) 0.7879* C 2 s( 47.94%)p 1.09( 52.06%) -0.0001 0.6924 -0.0047 0.0000 0.0000 0.0000 0.0000 0.7192 0.0576 ( 37.91%) -0.6157* N 5 s( 50.00%)p 1.00( 50.00%) -0.0004 0.7071 0.0016 0.0000 0.0000 0.0000 0.0000 -0.7071 0.0063 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - N 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - N 4 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 2) C 2 - N 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. BD ( 3) C 2 - N 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 14. LP ( 1) N 3 -- -- 180.0 0.0 -- -- -- -- 15. LP ( 1) N 4 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 1) N 5 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2) N 5 -- -- 90.0 90.0 -- -- -- -- 39. BD*( 2) C 1 - N 4 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 40. BD*( 3) C 1 - N 4 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 43. BD*( 2) C 2 - N 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 2 - N 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 4 / 18. RY*( 1) C 1 2.19 1.65 0.054 1. BD ( 1) C 1 - N 4 / 34. RY*( 1) N 5 2.18 3.23 0.075 1. BD ( 1) C 1 - N 4 / 35. RY*( 2) N 5 1.54 3.62 0.067 1. BD ( 1) C 1 - N 4 / 41. BD*( 1) C 1 - N 5 8.97 1.67 0.110 1. BD ( 1) C 1 - N 4 / 45. BD*( 1) C 2 - N 5 2.93 1.67 0.063 2. BD ( 2) C 1 - N 4 / 37. RY*( 4) N 5 0.94 1.58 0.035 2. BD ( 2) C 1 - N 4 / 39. BD*( 2) C 1 - N 4 0.93 0.40 0.018 2. BD ( 2) C 1 - N 4 / 43. BD*( 2) C 2 - N 3 0.52 0.40 0.014 3. BD ( 3) C 1 - N 4 / 36. RY*( 3) N 5 0.94 1.58 0.035 3. BD ( 3) C 1 - N 4 / 40. BD*( 3) C 1 - N 4 0.93 0.40 0.018 3. BD ( 3) C 1 - N 4 / 44. BD*( 3) C 2 - N 3 0.52 0.40 0.014 4. BD ( 1) C 1 - N 5 / 22. RY*( 1) C 2 2.47 1.59 0.056 4. BD ( 1) C 1 - N 5 / 26. RY*( 1) N 3 0.52 2.56 0.033 4. BD ( 1) C 1 - N 5 / 30. RY*( 1) N 4 0.78 2.56 0.040 4. BD ( 1) C 1 - N 5 / 38. BD*( 1) C 1 - N 4 6.35 1.77 0.095 4. BD ( 1) C 1 - N 5 / 42. BD*( 1) C 2 - N 3 5.00 1.77 0.084 4. BD ( 1) C 1 - N 5 / 45. BD*( 1) C 2 - N 5 12.06 1.61 0.125 5. BD ( 1) C 2 - N 3 / 22. RY*( 1) C 2 2.19 1.65 0.054 5. BD ( 1) C 2 - N 3 / 34. RY*( 1) N 5 2.18 3.23 0.075 5. BD ( 1) C 2 - N 3 / 35. RY*( 2) N 5 1.54 3.62 0.067 5. BD ( 1) C 2 - N 3 / 41. BD*( 1) C 1 - N 5 2.93 1.67 0.063 5. BD ( 1) C 2 - N 3 / 45. BD*( 1) C 2 - N 5 8.97 1.67 0.110 6. BD ( 2) C 2 - N 3 / 37. RY*( 4) N 5 0.94 1.58 0.035 6. BD ( 2) C 2 - N 3 / 39. BD*( 2) C 1 - N 4 0.52 0.40 0.014 6. BD ( 2) C 2 - N 3 / 43. BD*( 2) C 2 - N 3 0.93 0.40 0.018 7. BD ( 3) C 2 - N 3 / 36. RY*( 3) N 5 0.94 1.58 0.035 7. BD ( 3) C 2 - N 3 / 40. BD*( 3) C 1 - N 4 0.52 0.40 0.014 7. BD ( 3) C 2 - N 3 / 44. BD*( 3) C 2 - N 3 0.93 0.40 0.018 8. BD ( 1) C 2 - N 5 / 18. RY*( 1) C 1 2.47 1.59 0.056 8. BD ( 1) C 2 - N 5 / 26. RY*( 1) N 3 0.78 2.56 0.040 8. BD ( 1) C 2 - N 5 / 30. RY*( 1) N 4 0.52 2.56 0.033 8. BD ( 1) C 2 - N 5 / 38. BD*( 1) C 1 - N 4 5.00 1.77 0.084 8. BD ( 1) C 2 - N 5 / 41. BD*( 1) C 1 - N 5 12.06 1.61 0.125 8. BD ( 1) C 2 - N 5 / 42. BD*( 1) C 2 - N 3 6.35 1.77 0.095 9. CR ( 1) C 1 / 30. RY*( 1) N 4 1.32 11.66 0.111 9. CR ( 1) C 1 / 35. RY*( 2) N 5 0.51 12.65 0.072 9. CR ( 1) C 1 / 45. BD*( 1) C 2 - N 5 3.60 10.71 0.177 10. CR ( 1) C 2 / 26. RY*( 1) N 3 1.32 11.66 0.111 10. CR ( 1) C 2 / 35. RY*( 2) N 5 0.51 12.65 0.072 10. CR ( 1) C 2 / 41. BD*( 1) C 1 - N 5 3.60 10.71 0.177 11. CR ( 1) N 3 / 22. RY*( 1) C 2 11.07 14.57 0.360 11. CR ( 1) N 3 / 25. RY*( 4) C 2 0.98 14.90 0.108 11. CR ( 1) N 3 / 45. BD*( 1) C 2 - N 5 4.11 14.59 0.220 12. CR ( 1) N 4 / 18. RY*( 1) C 1 11.07 14.57 0.360 12. CR ( 1) N 4 / 21. RY*( 4) C 1 0.98 14.90 0.108 12. CR ( 1) N 4 / 41. BD*( 1) C 1 - N 5 4.11 14.59 0.220 13. CR ( 1) N 5 / 18. RY*( 1) C 1 7.57 14.71 0.299 13. CR ( 1) N 5 / 21. RY*( 4) C 1 1.55 15.04 0.136 13. CR ( 1) N 5 / 22. RY*( 1) C 2 7.57 14.71 0.299 13. CR ( 1) N 5 / 25. RY*( 4) C 2 1.55 15.04 0.136 13. CR ( 1) N 5 / 38. BD*( 1) C 1 - N 4 2.47 14.89 0.171 13. CR ( 1) N 5 / 42. BD*( 1) C 2 - N 3 2.47 14.89 0.171 14. LP ( 1) N 3 / 22. RY*( 1) C 2 18.50 1.13 0.129 14. LP ( 1) N 3 / 25. RY*( 4) C 2 0.99 1.46 0.034 14. LP ( 1) N 3 / 45. BD*( 1) C 2 - N 5 14.49 1.15 0.115 15. LP ( 1) N 4 / 18. RY*( 1) C 1 18.50 1.13 0.129 15. LP ( 1) N 4 / 21. RY*( 4) C 1 0.99 1.46 0.034 15. LP ( 1) N 4 / 41. BD*( 1) C 1 - N 5 14.49 1.15 0.115 16. LP ( 1) N 5 / 20. RY*( 3) C 1 1.26 0.94 0.035 16. LP ( 1) N 5 / 24. RY*( 3) C 2 1.26 0.94 0.035 16. LP ( 1) N 5 / 39. BD*( 2) C 1 - N 4 81.38 0.30 0.146 16. LP ( 1) N 5 / 43. BD*( 2) C 2 - N 3 81.38 0.30 0.146 17. LP ( 2) N 5 / 19. RY*( 2) C 1 1.26 0.94 0.035 17. LP ( 2) N 5 / 23. RY*( 2) C 2 1.26 0.94 0.035 17. LP ( 2) N 5 / 40. BD*( 3) C 1 - N 4 81.38 0.30 0.146 17. LP ( 2) N 5 / 44. BD*( 3) C 2 - N 3 81.38 0.30 0.146 39. BD*( 2) C 1 - N 4 / 20. RY*( 3) C 1 0.70 0.65 0.057 39. BD*( 2) C 1 - N 4 / 32. RY*( 3) N 4 1.01 1.11 0.088 40. BD*( 3) C 1 - N 4 / 19. RY*( 2) C 1 0.70 0.65 0.057 40. BD*( 3) C 1 - N 4 / 31. RY*( 2) N 4 1.01 1.11 0.088 43. BD*( 2) C 2 - N 3 / 24. RY*( 3) C 2 0.70 0.65 0.057 43. BD*( 2) C 2 - N 3 / 28. RY*( 3) N 3 1.01 1.11 0.088 44. BD*( 3) C 2 - N 3 / 23. RY*( 2) C 2 0.70 0.65 0.057 44. BD*( 3) C 2 - N 3 / 27. RY*( 2) N 3 1.01 1.11 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2N3) 1. BD ( 1) C 1 - N 4 1.99168 -0.82363 41(g),45(v),18(g),34(v) 35(v) 2. BD ( 2) C 1 - N 4 1.98283 -0.12300 39(g),37(v),43(r) 3. BD ( 3) C 1 - N 4 1.98283 -0.12300 40(g),36(v),44(r) 4. BD ( 1) C 1 - N 5 1.98287 -0.75867 45(g),38(g),42(v),22(v) 30(v),26(r) 5. BD ( 1) C 2 - N 3 1.99168 -0.82363 45(g),41(v),22(g),34(v) 35(v) 6. BD ( 2) C 2 - N 3 1.98283 -0.12300 43(g),37(v),39(r) 7. BD ( 3) C 2 - N 3 1.98283 -0.12300 44(g),36(v),40(r) 8. BD ( 1) C 2 - N 5 1.98287 -0.75867 41(g),42(g),38(v),18(v) 26(v),30(r) 9. CR ( 1) C 1 1.99956 -9.85977 45(v),30(v),35(v) 10. CR ( 1) C 2 1.99956 -9.85977 41(v),26(v),35(v) 11. CR ( 1) N 3 1.99928 -13.73886 22(v),45(v),25(v) 12. CR ( 1) N 4 1.99928 -13.73886 18(v),41(v),21(v) 13. CR ( 1) N 5 1.99814 -13.88041 18(v),22(v),38(v),42(v) 21(v),25(v) 14. LP ( 1) N 3 1.96741 -0.29929 22(v),45(v),25(v) 15. LP ( 1) N 4 1.96741 -0.29929 18(v),41(v),21(v) 16. LP ( 1) N 5 1.57582 -0.01941 39(v),43(v),20(v),24(v) 17. LP ( 2) N 5 1.57582 -0.01941 40(v),44(v),19(v),23(v) 18. RY*( 1) C 1 0.01984 0.83130 19. RY*( 2) C 1 0.00050 0.92543 20. RY*( 3) C 1 0.00050 0.92543 21. RY*( 4) C 1 0.00047 1.15651 22. RY*( 1) C 2 0.01984 0.83130 23. RY*( 2) C 2 0.00050 0.92543 24. RY*( 3) C 2 0.00050 0.92543 25. RY*( 4) C 2 0.00047 1.15651 26. RY*( 1) N 3 0.00101 1.80424 27. RY*( 2) N 3 0.00072 1.38597 28. RY*( 3) N 3 0.00072 1.38597 29. RY*( 4) N 3 0.00003 2.55095 30. RY*( 1) N 4 0.00101 1.80424 31. RY*( 2) N 4 0.00072 1.38597 32. RY*( 3) N 4 0.00072 1.38597 33. RY*( 4) N 4 0.00003 2.55095 34. RY*( 1) N 5 0.00239 2.41057 35. RY*( 2) N 5 0.00191 2.79144 36. RY*( 3) N 5 0.00169 1.46160 37. RY*( 4) N 5 0.00169 1.46160 38. BD*( 1) C 1 - N 4 0.00633 1.00970 39. BD*( 2) C 1 - N 4 0.22721 0.27639 43(r),32(g),20(g) 40. BD*( 3) C 1 - N 4 0.22721 0.27639 44(r),31(g),19(g) 41. BD*( 1) C 1 - N 5 0.03030 0.85060 42. BD*( 1) C 2 - N 3 0.00633 1.00970 43. BD*( 2) C 2 - N 3 0.22721 0.27639 39(r),28(g),24(g) 44. BD*( 3) C 2 - N 3 0.22721 0.27639 40(r),27(g),23(g) 45. BD*( 1) C 2 - N 5 0.03030 0.85060 ------------------------------- Total Lewis 32.96268 ( 96.9491%) Valence non-Lewis 0.98209 ( 2.8885%) Rydberg non-Lewis 0.05522 ( 0.1624%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 -1.00000 Full mass-weighted force constant matrix: Low frequencies --- -181.8285 -181.8285 -9.6928 -9.6928 0.0011 0.0011 Low frequencies --- 0.0012 492.0659 492.0659 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.9518544 4.9518544 7.6384187 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 PIU PIU PIU Frequencies -- -181.8285 -181.8285 492.0659 Red. masses -- 13.9992 13.9992 12.6615 Frc consts -- 0.2727 0.2727 1.8063 IR Inten -- 0.0181 0.0181 44.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.03 0.00 0.00 0.00 0.58 0.00 2 6 0.00 0.03 0.00 0.03 0.00 0.00 0.00 0.58 0.00 3 7 0.03 0.39 0.00 0.39 -0.03 0.00 0.00 -0.35 0.00 4 7 0.03 0.39 0.00 0.39 -0.03 0.00 0.00 -0.35 0.00 5 7 -0.05 -0.83 0.00 -0.83 0.05 0.00 0.00 -0.29 0.00 4 5 6 PIU PIG PIG Frequencies -- 492.0659 546.6585 546.6585 Red. masses -- 12.6615 12.3256 12.3256 Frc consts -- 1.8063 2.1702 2.1702 IR Inten -- 44.4212 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.58 0.00 0.00 0.00 0.65 0.00 0.65 0.00 0.00 2 6 0.58 0.00 0.00 0.00 -0.65 0.00 -0.65 0.00 0.00 3 7 -0.35 0.00 0.00 0.00 0.29 0.00 0.29 0.00 0.00 4 7 -0.35 0.00 0.00 0.00 -0.29 0.00 -0.29 0.00 0.00 5 7 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 SGG SGU SGG Frequencies -- 798.9117 1587.1192 2233.3059 Red. masses -- 13.3571 13.9403 12.5188 Frc consts -- 5.0230 20.6891 36.7883 IR Inten -- 0.0000 4.2071 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.40 0.00 0.00 -0.13 0.00 0.00 0.61 2 6 0.00 0.00 0.40 0.00 0.00 -0.13 0.00 0.00 -0.61 3 7 0.00 0.00 0.58 0.00 0.00 0.47 0.00 0.00 0.36 4 7 0.00 0.00 -0.58 0.00 0.00 0.47 0.00 0.00 -0.36 5 7 0.00 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 0.00 10 SGU Frequencies -- 2402.5966 Red. masses -- 12.7101 Frc consts -- 43.2276 IR Inten -- 1628.8046 Atom AN X Y Z 1 6 0.00 0.00 0.57 2 6 0.00 0.00 0.57 3 7 0.00 0.00 -0.24 4 7 0.00 0.00 -0.24 5 7 0.00 0.00 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Molecular mass: 66.00922 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 740.16396 740.16396 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.11702 Rotational constant (GHZ): 2.438299 2 imaginary frequencies ignored. Zero-point vibrational energy 54426.4 (Joules/Mol) 13.00822 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 707.97 707.97 786.52 786.52 1149.45 (Kelvin) 2283.51 3213.23 3456.80 Zero-point correction= 0.020730 (Hartree/Particle) Thermal correction to Energy= 0.024017 Thermal correction to Enthalpy= 0.024961 Thermal correction to Gibbs Free Energy= -0.002289 Sum of electronic and zero-point Energies= -239.106938 Sum of electronic and thermal Energies= -239.103651 Sum of electronic and thermal Enthalpies= -239.102707 Sum of electronic and thermal Free Energies= -239.129957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.071 10.512 57.351 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.480 Rotational 0.592 1.987 16.195 Vibrational 13.589 5.544 2.676 Vibration 1 0.848 1.268 0.678 Vibration 2 0.848 1.268 0.678 Vibration 3 0.902 1.147 0.551 Vibration 4 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.112906D+02 1.052716 2.423969 Total V=0 0.387077D+11 10.587797 24.379303 Vib (Bot) 0.420445D-09 -9.376291 -21.589708 Vib (Bot) 1 0.336351D+00 -0.473207 -1.089600 Vib (Bot) 2 0.336351D+00 -0.473207 -1.089600 Vib (Bot) 3 0.287996D+00 -0.540614 -1.244809 Vib (Bot) 4 0.287996D+00 -0.540614 -1.244809 Vib (V=0) 0.144142D+01 0.158789 0.365626 Vib (V=0) 1 0.110260D+01 0.042420 0.097675 Vib (V=0) 2 0.110260D+01 0.042420 0.097675 Vib (V=0) 3 0.107701D+01 0.032220 0.074190 Vib (V=0) 4 0.107701D+01 0.032220 0.074190 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210796D+08 7.323862 16.863816 Rotational 0.127393D+04 3.105146 7.149862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000116410 2 6 0.000000000 0.000000000 0.000116410 3 7 0.000000000 0.000000000 -0.000298452 4 7 0.000000000 0.000000000 0.000298452 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298452 RMS 0.000116976 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) 0.000000( 6) -0.000116( 11) 2 C 0.000000( 2) 0.000000( 7) 0.000116( 12) 3 N 0.000000( 3) 0.000000( 8) -0.000298( 13) 4 N 0.000000( 4) 0.000000( 9) 0.000298( 14) 5 N 0.000000( 5) 0.000000( 10) 0.000000( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000298452 RMS 0.000116976 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. The second derivative matrix: X1 X2 X3 X4 Y1 X1 0.09021 X2 -0.05328 0.02935 X3 0.00360 0.00017 0.02935 X4 -0.02009 0.02016 0.02016 -0.00014 Y1 0.00000 0.00000 0.00000 0.00000 0.02935 Y2 0.00000 0.00000 0.00000 0.00000 0.00017 Y3 0.00000 0.00000 0.00000 0.00000 0.02016 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 Y3 Z1 Z2 Y2 0.02935 Y3 0.02016 -0.00014 Z1 0.00000 0.00000 1.00077 Z2 0.00000 0.00000 -0.05807 1.49800 Eigenvalues --- -0.01748 -0.01745 -0.00003 0.02918 0.03915 Eigenvalues --- 0.04683 0.12712 0.99408 1.50469 Eigenvalue 1 out of range, new value = 0.017478 Eigenvector: 1 X1 -0.02217 X2 -0.38871 X3 -0.36168 X4 0.84712 Y1 0.00000 Y2 0.00000 Y3 0.00000 Z1 0.00000 Z2 0.00000 Eigenvalue 2 out of range, new value = 0.017455 Eigenvector: 1 X1 0.00000 X2 0.00000 X3 0.00000 X4 0.00000 Y1 -0.36695 Y2 -0.36695 Y3 0.85480 Z1 0.00000 Z2 0.00000 Eigenvalue 3 out of range, new value = 0.000032 Eigenvector: 1 X1 0.52379 X2 0.77167 X3 -0.24829 X4 0.26178 Y1 0.00000 Y2 0.00000 Y3 0.00000 Z1 0.00000 Z2 0.00000 Angle between quadratic step and forces= 2.22 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 4.64198 0.00030 0.00000 0.00030 0.00030 4.64228 Z2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.460262D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! X1 0.0 -DE/DX = 0.0 ! ! X2 0.0 -DE/DX = 0.0 ! ! X3 0.0 -DE/DX = 0.0 ! ! X4 0.0 -DE/DX = 0.0 ! ! Y1 0.0 -DE/DX = 0.0 ! ! Y2 0.0 -DE/DX = 0.0 ! ! Y3 0.0 -DE/DX = 0.0 ! ! Z1 2.4564 -DE/DX = 0.0003 ! ! Z2 0.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|C2N3(1-)|PCUSER|11-Mar-2011|1||# freq b 3lyp/3-21g geom=connectivity pop=(full,nbo)||Molecule 1 Frequency||-1, 1|C,0,0.,0.,1.262881|C,0,X1,0.,-1.262881|N,0,X2,Y1,-2.456428|N,0,X3,Y2 ,Z1|N,0,X4,Y3,Z2||X1=0.|X2=0.|X3=0.|X4=0.|Y1=0.|Y2=0.|Y3=0.|Z1=2.45642 8|Z2=0.||Version=IA32W-G03RevE.01|State=1-SGG|HF=-239.127668|RMSD=3.81 8e-009|RMSF=1.170e-004|ZeroPoint=0.0207299|Thermal=0.0240165|Dipole=0. ,0.,0.|DipoleDeriv=0.2343601,0.,0.,0.,0.2343601,0.,0.,0.,2.2634874,0.2 343601,0.,0.,0.,0.2343601,0.,0.,0.,2.2634874,-0.5127615,0.,0.,0.,-0.51 27615,0.,0.,0.,-1.3375329,-0.5127615,0.,0.,0.,-0.5127615,0.,0.,0.,-1.3 375329,-0.4431973,0.,0.,0.,-0.4431973,0.,0.,0.,-2.8519089|Polar=12.155 1017,0.,12.1551017,0.,0.,78.1463554|PG=D*H [O(N1),C*(N1C1.C1N1)]|NImag =2||0.09021481,0.,0.09021481,0.,0.,1.66061023,-0.02044376,0.,0.,0.0902 1481,0.,-0.02044376,0.,0.,0.09021481,0.,0.,-0.03217283,0.,0.,1.6606102 3,0.00360285,0.,0.,-0.05328177,0.,0.,0.02934809,0.,0.00360285,0.,0.,-0 .05328177,0.,0.,0.02934809,0.,0.,0.01518672,0.,0.,-0.95269444,0.,0.,1. 00077261,-0.05328177,0.,0.,0.00360285,0.,0.,0.00016731,0.,0.,0.0293480 9,0.,-0.05328177,0.,0.,0.00360285,0.,0.,0.00016731,0.,0.,0.02934809,0. ,0.,-0.95269444,0.,0.,0.01518672,0.,0.,-0.00519625,0.,0.,1.00077261,-0 .02009213,0.,0.,-0.02009213,0.,0.,0.02016351,0.,0.,0.02016351,0.,0.,-0 .00014276,0.,-0.02009213,0.,0.,-0.02009213,0.,0.,0.02016351,0.,0.,0.02 016351,0.,0.,-0.00014276,0.,0.,-0.69092967,0.,0.,-0.69092966,0.,0.,-0. 05806864,0.,0.,-0.05806864,0.,0.,1.49799660||0.,0.,0.00011641,0.,0.,-0 .00011641,0.,0.,0.00029845,0.,0.,-0.00029845,0.,0.,0.|||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 23:18:20 2011.