Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324229/Gau-21371.inp" -scrdir="/scratch/webmo-13362/324229/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----- [N2]- ----- Symbolic Z-matrix: Charge = -1 Multiplicity = 2 N N 1 B1 Variables: B1 1.2024 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.202402 --------------------------------------------------------------------- Stoichiometry N2(1-,2) Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 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 7 0 0.000000 0.000000 0.601201 2 7 0 0.000000 0.000000 -0.601201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.9257305 49.9257305 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 21.5649036020 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 9.36D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=992529. 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(UB3LYP) = -109.428194839 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0074 = 0.0000 = 0.0000 = 0.5000 = 0.7522 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7522, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (PIU) (DLTG) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (SGG) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (DLTG) (DLTG) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -14.02188 -14.02120 -0.66006 -0.20654 -0.07141 Alpha occ. eigenvalues -- -0.04938 -0.03991 0.21480 Alpha virt. eigenvalues -- 0.31002 0.67786 0.95807 0.95849 0.96525 Alpha virt. eigenvalues -- 0.96666 1.05593 1.05655 1.07299 1.48995 Alpha virt. eigenvalues -- 1.86496 1.86656 1.86672 1.86725 2.25914 Alpha virt. eigenvalues -- 2.26131 2.68445 2.87597 2.87813 3.07208 Alpha virt. eigenvalues -- 3.64756 3.90689 Beta occ. eigenvalues -- -14.01187 -14.01112 -0.63950 -0.17101 -0.03966 Beta occ. eigenvalues -- -0.02287 -0.00536 Beta virt. eigenvalues -- 0.32289 0.35832 0.69139 0.96138 0.97162 Beta virt. eigenvalues -- 0.97923 0.99680 1.06924 1.08141 1.10705 Beta virt. eigenvalues -- 1.50856 1.87087 1.89581 1.89592 1.90007 Beta virt. eigenvalues -- 2.29913 2.29915 2.70260 2.88385 2.91423 Beta virt. eigenvalues -- 3.08436 3.66755 3.92805 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.02188 -14.02120 -0.66006 -0.20654 -0.07141 1 1 N 1S 0.70196 0.70195 -0.15641 -0.15389 0.00000 2 2S 0.02499 0.02441 0.33120 0.32192 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.43183 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00103 -0.00124 -0.19598 0.17786 0.00000 6 3S 0.00200 0.00426 0.23823 0.51564 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.27122 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00040 -0.00095 -0.03278 0.09744 0.00000 10 4XX -0.00561 -0.00585 -0.01269 -0.00136 0.00000 11 4YY -0.00576 -0.00607 -0.01289 -0.00601 0.00000 12 4ZZ -0.00596 -0.00487 0.01504 -0.03981 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02516 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70196 -0.70195 -0.15641 0.15389 0.00000 17 2S 0.02499 -0.02441 0.33120 -0.32192 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.43183 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00103 -0.00124 0.19598 0.17786 0.00000 21 3S 0.00200 -0.00426 0.23823 -0.51564 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.27122 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00040 -0.00095 0.03278 0.09744 0.00000 25 4XX -0.00561 0.00585 -0.01269 0.00136 0.00000 26 4YY -0.00576 0.00607 -0.01289 0.00601 0.00000 27 4ZZ -0.00596 0.00487 0.01504 0.03981 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02516 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.04938 -0.03991 0.21480 0.31002 0.67786 1 1 N 1S 0.00000 -0.05422 0.00000 0.00000 -0.10674 2 2S 0.00000 0.07137 0.00000 0.00000 0.21999 3 2PX 0.00000 0.00000 0.48306 0.00000 0.00000 4 2PY 0.41686 0.00000 0.00000 0.45901 0.00000 5 2PZ 0.00000 0.44122 0.00000 0.00000 -0.17557 6 3S 0.00000 0.35434 0.00000 0.00000 2.93096 7 3PX 0.00000 0.00000 0.54171 0.00000 0.00000 8 3PY 0.28310 0.00000 0.00000 0.58044 0.00000 9 3PZ 0.00000 0.24513 0.00000 0.00000 -2.21807 10 4XX 0.00000 -0.00147 0.00000 0.00000 -0.00031 11 4YY 0.00000 -0.00457 0.00000 0.00000 -0.00264 12 4ZZ 0.00000 -0.03244 0.00000 0.00000 0.05640 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01085 0.00000 0.00000 15 4YZ -0.03073 0.00000 0.00000 0.00952 0.00000 16 2 N 1S 0.00000 -0.05422 0.00000 0.00000 0.10674 17 2S 0.00000 0.07137 0.00000 0.00000 -0.21999 18 2PX 0.00000 0.00000 -0.48306 0.00000 0.00000 19 2PY 0.41686 0.00000 0.00000 -0.45901 0.00000 20 2PZ 0.00000 -0.44122 0.00000 0.00000 -0.17557 21 3S 0.00000 0.35434 0.00000 0.00000 -2.93096 22 3PX 0.00000 0.00000 -0.54171 0.00000 0.00000 23 3PY 0.28310 0.00000 0.00000 -0.58044 0.00000 24 3PZ 0.00000 -0.24513 0.00000 0.00000 -2.21807 25 4XX 0.00000 -0.00147 0.00000 0.00000 0.00031 26 4YY 0.00000 -0.00457 0.00000 0.00000 0.00264 27 4ZZ 0.00000 -0.03244 0.00000 0.00000 -0.05640 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01085 0.00000 0.00000 30 4YZ 0.03073 0.00000 0.00000 0.00952 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.95807 0.95849 0.96525 0.96666 1.05593 1 1 N 1S 0.03186 0.00000 0.00000 -0.00077 0.04725 2 2S 0.08597 0.00000 0.00000 -0.86648 0.17310 3 2PX 0.00000 0.67268 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.67928 0.00000 0.00000 5 2PZ -0.54733 0.00000 0.00000 -0.15799 0.74331 6 3S 0.13792 0.00000 0.00000 1.08616 -0.35195 7 3PX 0.00000 -0.62368 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.61834 0.00000 0.00000 9 3PZ 0.90434 0.00000 0.00000 -0.02556 -0.49145 10 4XX -0.02327 0.00000 0.00000 -0.16919 0.01856 11 4YY -0.02562 0.00000 0.00000 -0.16336 0.01952 12 4ZZ 0.08754 0.00000 0.00000 -0.23313 0.29203 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07506 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07933 0.00000 0.00000 16 2 N 1S 0.03186 0.00000 0.00000 -0.00077 -0.04725 17 2S 0.08597 0.00000 0.00000 -0.86648 -0.17310 18 2PX 0.00000 0.67268 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.67928 0.00000 0.00000 20 2PZ 0.54733 0.00000 0.00000 0.15799 0.74331 21 3S 0.13792 0.00000 0.00000 1.08616 0.35195 22 3PX 0.00000 -0.62368 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.61834 0.00000 0.00000 24 3PZ -0.90434 0.00000 0.00000 0.02556 -0.49145 25 4XX -0.02327 0.00000 0.00000 -0.16919 -0.01856 26 4YY -0.02562 0.00000 0.00000 -0.16336 -0.01952 27 4ZZ 0.08754 0.00000 0.00000 -0.23313 -0.29203 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.07506 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07933 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (PIU)--V Eigenvalues -- 1.05655 1.07299 1.48995 1.86496 1.86656 1 1 N 1S 0.00000 0.00000 -0.03258 0.00000 0.00000 2 2S 0.00000 0.00000 -1.24494 0.00000 0.00000 3 2PX -0.69449 0.00000 0.00000 0.00000 0.20243 4 2PY 0.00000 -0.71043 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24753 0.00000 0.00000 6 3S 0.00000 0.00000 5.63782 0.00000 0.00000 7 3PX 1.13616 0.00000 0.00000 0.00000 -0.02981 8 3PY 0.00000 1.11760 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.65497 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.22989 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.22655 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.07752 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.66614 0.00000 14 4XZ -0.03072 0.00000 0.00000 0.00000 0.60393 15 4YZ 0.00000 -0.03273 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03258 0.00000 0.00000 17 2S 0.00000 0.00000 1.24494 0.00000 0.00000 18 2PX 0.69449 0.00000 0.00000 0.00000 0.20243 19 2PY 0.00000 0.71043 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24753 0.00000 0.00000 21 3S 0.00000 0.00000 -5.63782 0.00000 0.00000 22 3PX -1.13616 0.00000 0.00000 0.00000 -0.02981 23 3PY 0.00000 -1.11760 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.65497 0.00000 0.00000 25 4XX 0.00000 0.00000 0.22989 0.00000 0.00000 26 4YY 0.00000 0.00000 0.22655 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.07752 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.66614 0.00000 29 4XZ -0.03072 0.00000 0.00000 0.00000 -0.60393 30 4YZ 0.00000 -0.03273 0.00000 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.86672 1.86725 2.25914 2.26131 2.68445 1 1 N 1S 0.00065 0.00000 0.00000 0.00009 0.08081 2 2S -0.00129 0.00000 0.00000 0.00323 0.34033 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.21156 0.00000 0.00000 0.00000 5 2PZ 0.00295 0.00000 0.00000 -0.00334 -0.36683 6 3S -0.00544 0.00000 0.00000 -0.00788 -0.44020 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.03045 0.00000 0.00000 0.00000 9 3PZ 0.00044 0.00000 0.00000 0.00214 0.47434 10 4XX -0.57550 0.00000 0.00000 -0.65350 0.58129 11 4YY 0.57824 0.00000 0.00000 0.65714 0.58663 12 4ZZ 0.00757 0.00000 0.00000 0.00529 -0.56711 13 4XY 0.00000 0.00000 0.75671 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.60312 0.00000 0.00000 0.00000 16 2 N 1S 0.00065 0.00000 0.00000 -0.00009 0.08081 17 2S -0.00129 0.00000 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0.00000 0.01128 0.00187 17 2S -0.05087 0.00000 0.00000 -0.03292 -0.00306 18 2PX 0.00000 0.11859 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11822 0.00000 0.00000 20 2PZ -0.02268 0.00000 0.00000 -0.09319 -0.00226 21 3S -0.04782 0.00000 0.00000 0.02158 -0.00194 22 3PX 0.00000 0.08536 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08206 0.00000 0.00000 24 3PZ -0.02158 0.00000 0.00000 -0.04753 -0.00001 25 4XX -0.00194 0.00000 0.00000 0.00001 0.00031 26 4YY -0.00338 0.00000 0.00000 -0.00030 0.00022 27 4ZZ 0.01032 0.00000 0.00000 -0.00417 -0.00053 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00914 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00017 12 4ZZ -0.00007 0.00259 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00107 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 16 2 N 1S 0.00189 -0.00740 0.00000 0.00000 0.00000 17 2S -0.00342 0.01506 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01328 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01317 20 2PZ -0.00085 0.01132 0.00000 0.00000 0.00000 21 3S -0.00338 0.01032 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00956 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00914 24 3PZ 0.00030 0.00417 0.00000 0.00000 0.00000 25 4XX 0.00022 -0.00053 0.00000 0.00000 0.00000 26 4YY 0.00011 -0.00011 0.00000 0.00000 0.00000 27 4ZZ -0.00011 0.00019 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00107 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00102 16 17 18 19 20 16 2 N 1S 1.03617 17 2S -0.06786 0.20842 18 2PX 0.00000 0.00000 0.16476 19 2PY 0.00000 0.00000 0.00000 0.17032 20 2PZ 0.02230 -0.02278 0.00000 0.00000 0.26364 21 3S -0.12760 0.25629 0.00000 0.00000 -0.19906 22 3PX 0.00000 0.00000 0.11859 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11822 0.00000 24 3PZ 0.02719 -0.04423 0.00000 0.00000 0.13755 25 4XX -0.00259 -0.01105 0.00000 0.00000 0.00215 26 4YY -0.00607 -0.00367 0.00000 0.00000 -0.00088 27 4ZZ -0.00313 -0.00675 0.00000 0.00000 0.02373 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01328 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01317 0.00000 21 22 23 24 25 21 3S 0.42840 22 3PX 0.00000 0.08536 23 3PY 0.00000 0.00000 0.08206 24 3PZ -0.14132 0.00000 0.00000 0.07764 25 4XX -0.01395 0.00000 0.00000 0.00299 0.00068 26 4YY -0.00339 0.00000 0.00000 0.00029 0.00028 27 4ZZ -0.02324 0.00000 0.00000 0.01260 0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00956 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00914 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00017 27 4ZZ -0.00007 0.00259 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00107 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07274 2 2S -0.03075 0.42806 3 2PX 0.00000 0.00000 0.58458 4 2PY 0.00000 0.00000 0.00000 0.34409 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52836 6 3S -0.04452 0.40841 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.25829 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12268 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13993 10 4XX -0.00042 -0.01022 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00667 0.00000 0.00000 0.00000 12 4ZZ -0.00026 -0.01092 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 N 1S 0.00000 -0.00015 0.00000 0.00000 -0.00208 17 2S -0.00015 0.00337 0.00000 0.00000 0.04292 18 2PX 0.00000 0.00000 0.01047 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.03055 0.00000 20 2PZ -0.00208 0.04292 0.00000 0.00000 0.11894 21 3S 0.00216 -0.03762 0.00000 0.00000 -0.00918 22 3PX 0.00000 0.00000 -0.00561 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05101 0.00000 24 3PZ -0.00230 0.03104 0.00000 0.00000 0.03094 25 4XX 0.00001 -0.00060 0.00000 0.00000 -0.00052 26 4YY 0.00000 -0.00053 0.00000 0.00000 -0.00029 27 4ZZ -0.00118 0.01210 0.00000 0.00000 0.00910 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00653 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00578 0.00000 6 7 8 9 10 6 3S 0.87662 7 3PX 0.00000 0.45236 8 3PY 0.00000 0.00000 0.16220 9 3PZ 0.00000 0.00000 0.00000 0.14830 10 4XX -0.01222 0.00000 0.00000 0.00000 0.00091 11 4YY -0.00752 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.03466 0.00000 0.00000 0.00000 0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 N 1S 0.00216 0.00000 0.00000 -0.00230 0.00001 17 2S -0.03762 0.00000 0.00000 0.03104 -0.00060 18 2PX 0.00000 -0.00561 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05101 0.00000 0.00000 20 2PZ -0.00918 0.00000 0.00000 0.03094 -0.00052 21 3S -0.07602 0.00000 0.00000 -0.03050 -0.00135 22 3PX 0.00000 -0.07783 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09383 0.00000 0.00000 24 3PZ -0.03050 0.00000 0.00000 0.00543 -0.00009 25 4XX -0.00135 0.00000 0.00000 -0.00009 0.00006 26 4YY -0.00140 0.00000 0.00000 0.00020 0.00002 27 4ZZ 0.00944 0.00000 0.00000 0.00379 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00477 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00382 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00046 12 4ZZ 0.00006 0.00551 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00182 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00196 16 2 N 1S 0.00000 -0.00118 0.00000 0.00000 0.00000 17 2S -0.00053 0.01210 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00653 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00578 20 2PZ -0.00029 0.00910 0.00000 0.00000 0.00000 21 3S -0.00140 0.00944 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00477 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00382 24 3PZ 0.00020 0.00379 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00016 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00009 -0.00005 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00063 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 16 17 18 19 20 16 2 N 1S 2.07274 17 2S -0.03075 0.42806 18 2PX 0.00000 0.00000 0.58458 19 2PY 0.00000 0.00000 0.00000 0.34409 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52836 21 3S -0.04452 0.40841 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.25829 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12268 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13993 25 4XX -0.00042 -0.01022 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00667 0.00000 0.00000 0.00000 27 4ZZ -0.00026 -0.01092 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87662 22 3PX 0.00000 0.45236 23 3PY 0.00000 0.00000 0.16220 24 3PZ 0.00000 0.00000 0.00000 0.14830 25 4XX -0.01222 0.00000 0.00000 0.00000 0.00091 26 4YY -0.00752 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.03466 0.00000 0.00000 0.00000 0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00046 27 4ZZ 0.00006 0.00551 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00182 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00196 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99268 0.99629 0.99639 -0.00010 2 2S 0.82843 0.42087 0.40756 0.01331 3 2PX 0.85426 0.58473 0.26953 0.31519 4 2PY 0.55411 0.27882 0.27529 0.00354 5 2PZ 0.85812 0.42917 0.42895 0.00022 6 3S 1.04165 0.52281 0.51884 0.00397 7 3PX 0.63199 0.40802 0.22397 0.18405 8 3PY 0.43355 0.21515 0.21840 -0.00326 9 3PZ 0.32675 0.15467 0.17208 -0.01741 10 4XX -0.02431 -0.00754 -0.01677 0.00923 11 4YY -0.01611 -0.01023 -0.00588 -0.00434 12 4ZZ -0.00721 -0.00605 -0.00116 -0.00489 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01375 0.00726 0.00650 0.00076 15 4YZ 0.01234 0.00603 0.00631 -0.00028 16 2 N 1S 1.99268 0.99629 0.99639 -0.00010 17 2S 0.82843 0.42087 0.40756 0.01331 18 2PX 0.85426 0.58473 0.26953 0.31519 19 2PY 0.55411 0.27882 0.27529 0.00354 20 2PZ 0.85812 0.42917 0.42895 0.00022 21 3S 1.04165 0.52281 0.51884 0.00397 22 3PX 0.63199 0.40802 0.22397 0.18405 23 3PY 0.43355 0.21515 0.21840 -0.00326 24 3PZ 0.32675 0.15467 0.17208 -0.01741 25 4XX -0.02431 -0.00754 -0.01677 0.00923 26 4YY -0.01611 -0.01023 -0.00588 -0.00434 27 4ZZ -0.00721 -0.00605 -0.00116 -0.00489 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01375 0.00726 0.00650 0.00076 30 4YZ 0.01234 0.00603 0.00631 -0.00028 Condensed to atoms (all electrons): 1 2 1 N 7.149834 0.350166 2 N 0.350166 7.149834 Atomic-Atomic Spin Densities. 1 2 1 N 0.845667 -0.345667 2 N -0.345667 0.845667 Mulliken charges and spin densities: 1 2 1 N -0.500000 0.500000 2 N -0.500000 0.500000 Sum of Mulliken charges = -1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.500000 0.500000 2 N -0.500000 0.500000 Electronic spatial extent (au): = 49.3259 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= -13.3715 YY= -11.9906 ZZ= -16.6779 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6418 YY= 2.0227 ZZ= -2.6646 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= -12.3251 YYYY= -10.4113 ZZZZ= -44.6832 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7894 XXZZ= -9.7815 YYZZ= -8.4755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.156490360205D+01 E-N=-3.047142224420D+02 KE= 1.086218948979D+02 Symmetry AG KE= 5.221189020678D+01 Symmetry B1G KE= 1.691055914609D-34 Symmetry B2G KE= 1.972203934502D+00 Symmetry B3G KE=-1.050317594897D-33 Symmetry AU KE= 3.719081219377D-34 Symmetry B1U KE= 4.840463605800D+01 Symmetry B2U KE= 2.999579180169D+00 Symmetry B3U KE= 3.033585518472D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.021877 21.956076 2 (SGU)--O -14.021200 21.961363 3 (SGG)--O -0.660057 2.296824 4 (SGU)--O -0.206543 2.260987 5 (PIU)--O -0.071411 1.570682 6 (PIU)--O -0.049383 1.508375 7 (SGG)--O -0.039908 1.868136 8 (PIG)--O 0.214800 1.972204 9 (PIG)--V 0.310022 1.861274 10 (SGU)--V 0.677864 1.781945 11 (SGG)--V 0.958071 1.987685 12 (PIU)--V 0.958490 2.561673 13 (PIU)--V 0.965251 2.612903 14 (SGG)--V 0.966657 1.839670 15 (SGU)--V 1.055931 3.545337 16 (PIG)--V 1.056551 2.732175 17 (PIG)--V 1.072988 2.842025 18 (SGU)--V 1.489949 2.584486 19 (DLTG)--V 1.864963 2.614088 20 (PIU)--V 1.866557 2.825302 21 (DLTG)--V 1.866721 2.614123 22 (PIU)--V 1.867254 2.836380 23 (DLTU)--V 2.259139 3.039904 24 (DLTU)--V 2.261310 3.039908 25 (SGG)--V 2.684449 3.872078 26 (PIG)--V 2.875975 3.774267 27 (PIG)--V 2.878125 3.775347 28 (SGU)--V 3.072084 5.164262 29 (SGG)--V 3.647559 8.884832 30 (SGU)--V 3.906888 9.405453 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -14.011868 21.969149 2 (SGU)--O -14.011124 21.975172 3 (SGG)--O -0.639496 2.276741 4 (SGU)--O -0.171008 2.207115 5 (PIU)--O -0.039665 1.491204 6 (SGG)--O -0.022871 1.844964 7 (PIU)--O -0.005361 1.462903 8 (PIG)--V 0.322893 1.840177 9 (PIG)--V 0.358323 1.795189 10 (SGU)--V 0.691393 1.776702 11 (SGG)--V 0.961384 1.755091 12 (PIU)--V 0.971618 2.627514 13 (SGG)--V 0.979232 2.092505 14 (PIU)--V 0.996795 2.652326 15 (SGU)--V 1.069237 3.566490 16 (PIG)--V 1.081406 2.862700 17 (PIG)--V 1.107048 2.906967 18 (SGU)--V 1.508558 2.605046 19 (PIU)--V 1.870868 2.838940 20 (DLTG)--V 1.895812 2.614943 21 (DLTG)--V 1.895917 2.614088 22 (PIU)--V 1.900065 2.842429 23 (DLTU)--V 2.299126 3.039904 24 (DLTU)--V 2.299153 3.041504 25 (SGG)--V 2.702604 3.865451 26 (PIG)--V 2.883854 3.775769 27 (PIG)--V 2.914233 3.776490 28 (SGU)--V 3.084356 5.161984 29 (SGG)--V 3.667553 8.900579 30 (SGU)--V 3.928051 9.409728 Total kinetic energy from orbitals= 1.086218948979D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.04566 14.75322 5.26431 4.92114 2 N(14) 0.04566 14.75322 5.26431 4.92114 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.222078 -0.626963 -0.595115 2 Atom 1.222078 -0.626963 -0.595115 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.6270 -24.181 -8.628 -8.066 0.0000 1.0000 0.0000 1 N(14) Bbb -0.5951 -22.952 -8.190 -7.656 0.0000 0.0000 1.0000 Bcc 1.2221 47.133 16.818 15.722 1.0000 0.0000 0.0000 Baa -0.6270 -24.181 -8.628 -8.066 0.0000 1.0000 0.0000 2 N(14) Bbb -0.5951 -22.952 -8.190 -7.656 0.0000 0.0000 1.0000 Bcc 1.2221 47.133 16.818 15.722 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324229/Gau-21372.EIn" output file "/scratch/webmo-13362/324229/Gau-21372.EOu" message file "/scratch/webmo-13362/324229/Gau-21372.EMs" fchk file "/scratch/webmo-13362/324229/Gau-21372.EFC" mat. el file "/scratch/webmo-13362/324229/Gau-21372.EUF" Writing Wrt12E file "/scratch/webmo-13362/324229/Gau-21372.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 465 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: [N2]- NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 0.00000 2 N 1 s Val( 2s) 1.65197 0.00820 3 N 1 s Ryd( 3s) 0.02092 -0.00018 4 N 1 s Ryd( 4s) 0.00001 0.00000 5 N 1 px Val( 2p) 1.48908 0.49218 6 N 1 px Ryd( 3p) 0.00842 0.00835 7 N 1 py Val( 2p) 0.99717 0.00008 8 N 1 py Ryd( 3p) 0.00002 0.00002 9 N 1 pz Val( 2p) 1.31507 -0.00766 10 N 1 pz Ryd( 3p) 0.00801 -0.00026 11 N 1 dxy Ryd( 3d) 0.00000 0.00000 12 N 1 dxz Ryd( 3d) 0.00250 -0.00054 13 N 1 dyz Ryd( 3d) 0.00280 -0.00010 14 N 1 dx2y2 Ryd( 3d) 0.00010 -0.00008 15 N 1 dz2 Ryd( 3d) 0.00392 -0.00002 16 N 2 s Cor( 1s) 2.00000 0.00000 17 N 2 s Val( 2s) 1.65197 0.00820 18 N 2 s Ryd( 3s) 0.02092 -0.00018 19 N 2 s Ryd( 4s) 0.00001 0.00000 20 N 2 px Val( 2p) 1.48908 0.49218 21 N 2 px Ryd( 3p) 0.00842 0.00835 22 N 2 py Val( 2p) 0.99717 0.00008 23 N 2 py Ryd( 3p) 0.00002 0.00002 24 N 2 pz Val( 2p) 1.31507 -0.00766 25 N 2 pz Ryd( 3p) 0.00801 -0.00026 26 N 2 dxy Ryd( 3d) 0.00000 0.00000 27 N 2 dxz Ryd( 3d) 0.00250 -0.00054 28 N 2 dyz Ryd( 3d) 0.00280 -0.00010 29 N 2 dx2y2 Ryd( 3d) 0.00010 -0.00008 30 N 2 dz2 Ryd( 3d) 0.00392 -0.00002 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- N 1 -0.50000 2.00000 5.45329 0.04671 7.50000 0.50000 N 2 -0.50000 2.00000 5.45329 0.04671 7.50000 0.50000 =============================================================================== * Total * -1.00000 4.00000 10.90658 0.09342 15.00000 1.00000 Natural Population --------------------------------------------------------- Core 4.00000 ( 99.9999% of 4) Valence 10.90658 ( 99.1508% of 11) Natural Minimal Basis 14.90658 ( 99.3772% of 15) Natural Rydberg Basis 0.09342 ( 0.6228% of 15) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.65)2p( 3.80)3s( 0.02)3p( 0.02)3d( 0.01) N 2 [core]2s( 1.65)2p( 3.80)3s( 0.02)3p( 0.02)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.00000 -14.02149 2 N 1 s Val( 2s) 0.83008 -0.16436 3 N 1 s Ryd( 3s) 0.01037 1.21486 4 N 1 s Ryd( 4s) 0.00000 3.68681 5 N 1 px Val( 2p) 0.99063 0.08062 6 N 1 px Ryd( 3p) 0.00839 1.00869 7 N 1 py Val( 2p) 0.49863 0.14286 8 N 1 py Ryd( 3p) 0.00002 1.01829 9 N 1 pz Val( 2p) 0.65371 0.20286 10 N 1 pz Ryd( 3p) 0.00388 1.00848 11 N 1 dxy Ryd( 3d) 0.00000 2.06205 12 N 1 dxz Ryd( 3d) 0.00098 2.36117 13 N 1 dyz Ryd( 3d) 0.00135 2.36098 14 N 1 dx2y2 Ryd( 3d) 0.00001 2.06400 15 N 1 dz2 Ryd( 3d) 0.00195 2.82779 16 N 2 s Cor( 1s) 1.00000 -14.02149 17 N 2 s Val( 2s) 0.83008 -0.16436 18 N 2 s Ryd( 3s) 0.01037 1.21486 19 N 2 s Ryd( 4s) 0.00000 3.68681 20 N 2 px Val( 2p) 0.99063 0.08062 21 N 2 px Ryd( 3p) 0.00839 1.00869 22 N 2 py Val( 2p) 0.49863 0.14286 23 N 2 py Ryd( 3p) 0.00002 1.01829 24 N 2 pz Val( 2p) 0.65371 0.20286 25 N 2 pz Ryd( 3p) 0.00388 1.00848 26 N 2 dxy Ryd( 3d) 0.00000 2.06205 27 N 2 dxz Ryd( 3d) 0.00098 2.36117 28 N 2 dyz Ryd( 3d) 0.00135 2.36098 29 N 2 dx2y2 Ryd( 3d) 0.00001 2.06400 30 N 2 dz2 Ryd( 3d) 0.00195 2.82779 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.50000 1.00000 2.97305 0.02695 4.00000 N 2 -0.50000 1.00000 2.97305 0.02695 4.00000 ==================================================================== * Total * -1.00000 2.00000 5.94610 0.05391 8.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 5.94610 ( 99.1016% of 6) Natural Minimal Basis 7.94609 ( 99.3262% of 8) Natural Rydberg Basis 0.05391 ( 0.6738% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.83)2p( 2.14)3s( 0.01)3p( 0.01) N 2 [core]2s( 0.83)2p( 2.14)3s( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 7.98292 0.01708 2 2 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 5.98292 ( 99.715% of 6) ================== ============================= Total Lewis 7.98292 ( 99.786% of 8) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 8) Rydberg non-Lewis 0.01708 ( 0.214% of 8) ================== ============================= Total non-Lewis 0.01708 ( 0.214% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99807) LP ( 1) N 1 s( 66.86%)p 0.50( 33.10%)d 0.00( 0.04%) 0.0000 0.8166 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.5753 -0.0063 0.0000 0.0000 0.0000 0.0030 -0.0205 4. (0.99339) LP ( 2) N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 5. (0.99807) LP ( 1) N 2 s( 66.86%)p 0.50( 33.10%)d 0.00( 0.04%) 0.0000 0.8166 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5753 0.0063 0.0000 0.0000 0.0000 0.0030 -0.0205 6. (0.99339) LP ( 2) N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 7. (1.00000) BD ( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 34.42%)p 1.90( 65.28%)d 0.01( 0.30%) 0.0000 0.5735 -0.1236 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8042 -0.0776 0.0000 0.0000 0.0000 -0.0010 0.0550 ( 50.00%) 0.7071* N 2 s( 34.42%)p 1.90( 65.28%)d 0.01( 0.30%) 0.0000 0.5735 -0.1236 0.0002 0.0000 0.0000 0.0000 0.0000 0.8042 0.0776 0.0000 0.0000 0.0000 -0.0010 0.0550 8. (1.00000) BD ( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0066 0.0000 0.0000 0.0000 0.0000 -0.0520 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0066 0.0000 0.0000 0.0000 0.0000 0.0520 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 9. (0.00000) BD*( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 34.42%)p 1.90( 65.28%)d 0.01( 0.30%) ( 50.00%) -0.7071* N 2 s( 34.42%)p 1.90( 65.28%)d 0.01( 0.30%) 10. (0.00000) BD*( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 11. (0.00661) RY ( 1) N 1 s( 0.00%)p 1.00( 89.13%)d 0.12( 10.87%) 0.0000 0.0000 0.0000 0.0000 0.0421 0.9432 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3297 0.0000 0.0000 0.0000 12. (0.00193) RY ( 2) N 1 s( 54.39%)p 0.82( 44.68%)d 0.02( 0.93%) 0.0000 0.0627 0.7338 0.0382 0.0000 0.0000 0.0000 0.0000 -0.1377 0.6541 0.0000 0.0000 0.0000 -0.0120 -0.0958 13. (0.00000) RY ( 3) N 1 s( 87.59%)p 0.02( 1.81%)d 0.12( 10.59%) 14. (0.00000) RY ( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) N 1 s( 28.07%)p 0.83( 23.16%)d 1.74( 48.77%) 16. (0.00000) RY ( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 18. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 19. (0.00000) RY ( 9) N 1 s( 4.93%)p 1.50( 7.41%)d17.78( 87.66%) 20. (0.00000) RY (10) N 1 s( 23.74%)p 1.03( 24.56%)d 2.18( 51.70%) 21. (0.00661) RY ( 1) N 2 s( 0.00%)p 1.00( 89.13%)d 0.12( 10.87%) 0.0000 0.0000 0.0000 0.0000 0.0421 0.9432 0.0000 0.0000 0.0000 0.0000 0.0000 0.3297 0.0000 0.0000 0.0000 22. (0.00193) RY ( 2) N 2 s( 54.39%)p 0.82( 44.68%)d 0.02( 0.93%) 0.0000 0.0627 0.7338 0.0382 0.0000 0.0000 0.0000 0.0000 0.1377 -0.6541 0.0000 0.0000 0.0000 -0.0120 -0.0958 23. (0.00000) RY ( 3) N 2 s( 87.59%)p 0.02( 1.81%)d 0.12( 10.59%) 24. (0.00000) RY ( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 5) N 2 s( 28.07%)p 0.83( 23.16%)d 1.74( 48.77%) 26. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 28. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 29. (0.00000) RY ( 9) N 2 s( 4.93%)p 1.50( 7.41%)d17.78( 87.66%) 30. (0.00000) RY (10) N 2 s( 23.74%)p 1.03( 24.56%)d 2.18( 51.70%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 4. LP ( 2) N 1 -- -- 90.2 180.0 -- -- -- -- 5. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 6. LP ( 2) N 2 -- -- 89.8 180.0 -- -- -- -- 8. BD ( 2) N 1- N 2 180.0 0.0 91.1 90.0 88.9 88.9 270.0 88.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) N 1 22. RY ( 2) N 2 1.59 1.30 0.057 4. LP ( 2) N 1 21. RY ( 1) N 2 4.40 1.04 0.085 4. LP ( 2) N 1 27. RY ( 7) N 2 0.26 2.17 0.030 5. LP ( 1) N 2 12. RY ( 2) N 1 1.59 1.30 0.057 6. LP ( 2) N 2 11. RY ( 1) N 1 4.40 1.04 0.085 6. LP ( 2) N 2 17. RY ( 7) N 1 0.26 2.17 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.00000 -14.02149 2. CR ( 1) N 2 1.00000 -14.02149 3. LP ( 1) N 1 0.99807 -0.17771 22(v) 4. LP ( 2) N 1 0.99339 0.07866 21(v),27(v) 5. LP ( 1) N 2 0.99807 -0.17771 12(v) 6. LP ( 2) N 2 0.99339 0.07866 11(v),17(v) 7. BD ( 1) N 1- N 2 1.00000 -0.54611 8. BD ( 2) N 1- N 2 1.00000 -0.04938 ------ non-Lewis ---------------------------------- 9. BD*( 1) N 1- N 2 0.00000 1.04783 10. BD*( 2) N 1- N 2 0.00000 0.34132 11. RY ( 1) N 1 0.00661 1.11839 12. RY ( 2) N 1 0.00193 1.12409 13. RY ( 3) N 1 0.00000 3.61968 14. RY ( 4) N 1 0.00000 1.01750 15. RY ( 5) N 1 0.00000 2.04089 16. RY ( 6) N 1 0.00000 2.06205 17. RY ( 7) N 1 0.00000 2.25343 18. RY ( 8) N 1 0.00000 2.35866 19. RY ( 9) N 1 0.00000 1.93274 20. RY (10) N 1 0.00000 2.04989 21. RY ( 1) N 2 0.00661 1.11839 22. RY ( 2) N 2 0.00193 1.12409 23. RY ( 3) N 2 0.00000 3.61968 24. RY ( 4) N 2 0.00000 1.01750 25. RY ( 5) N 2 0.00000 2.04089 26. RY ( 6) N 2 0.00000 2.06205 27. RY ( 7) N 2 0.00000 2.25343 28. RY ( 8) N 2 0.00000 2.35866 29. RY ( 9) N 2 0.00000 1.93274 30. RY (10) N 2 0.00000 2.04989 ------------------------------- Total Lewis 7.98292 ( 99.7864%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01708 ( 0.2136%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.01708, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01708 0.00251 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. N 2 2 2. N 2 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. N t 1.0000 1.0000 c --- 1.0000 i --- 0.0000 2. N t 1.0000 1.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 1.0000 1.0000 0.0000 2. N 1.0000 1.0000 0.0000 $NRTSTRA STR ! Wgt =100.00% LONE 1 2 2 2 END BOND D 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.00000 -14.01143 2 N 1 s Val( 2s) 0.82188 -0.12647 3 N 1 s Ryd( 3s) 0.01055 1.23008 4 N 1 s Ryd( 4s) 0.00000 3.70554 5 N 1 px Val( 2p) 0.49845 0.19186 6 N 1 px Ryd( 3p) 0.00004 1.04921 7 N 1 py Val( 2p) 0.49855 0.15510 8 N 1 py Ryd( 3p) 0.00000 1.02511 9 N 1 pz Val( 2p) 0.66137 0.21348 10 N 1 pz Ryd( 3p) 0.00414 1.01342 11 N 1 dxy Ryd( 3d) 0.00000 2.09752 12 N 1 dxz Ryd( 3d) 0.00152 2.39448 13 N 1 dyz Ryd( 3d) 0.00145 2.36527 14 N 1 dx2y2 Ryd( 3d) 0.00009 2.09741 15 N 1 dz2 Ryd( 3d) 0.00197 2.84345 16 N 2 s Cor( 1s) 1.00000 -14.01143 17 N 2 s Val( 2s) 0.82188 -0.12647 18 N 2 s Ryd( 3s) 0.01055 1.23008 19 N 2 s Ryd( 4s) 0.00000 3.70554 20 N 2 px Val( 2p) 0.49845 0.19186 21 N 2 px Ryd( 3p) 0.00004 1.04921 22 N 2 py Val( 2p) 0.49855 0.15510 23 N 2 py Ryd( 3p) 0.00000 1.02511 24 N 2 pz Val( 2p) 0.66137 0.21348 25 N 2 pz Ryd( 3p) 0.00414 1.01342 26 N 2 dxy Ryd( 3d) 0.00000 2.09752 27 N 2 dxz Ryd( 3d) 0.00152 2.39448 28 N 2 dyz Ryd( 3d) 0.00145 2.36527 29 N 2 dx2y2 Ryd( 3d) 0.00009 2.09741 30 N 2 dz2 Ryd( 3d) 0.00197 2.84345 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.00000 1.00000 2.48024 0.01976 3.50000 N 2 0.00000 1.00000 2.48024 0.01976 3.50000 ==================================================================== * Total * 0.00000 2.00000 4.96049 0.03951 7.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 4.96049 ( 99.2098% of 5) Natural Minimal Basis 6.96049 ( 99.4355% of 7) Natural Rydberg Basis 0.03951 ( 0.5645% of 7) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 0.82)2p( 1.66)3s( 0.01)3d( 0.01) N 2 [core]2s( 0.82)2p( 1.66)3s( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 6.99513 0.00487 2 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 4.99513 ( 99.903% of 5) ================== ============================= Total Lewis 6.99513 ( 99.930% of 7) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 7) Rydberg non-Lewis 0.00487 ( 0.070% of 7) ================== ============================= Total non-Lewis 0.00487 ( 0.070% of 7) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (0.99757) LP ( 1) N 1 s( 65.39%)p 0.53( 34.58%)d 0.00( 0.03%) 0.0000 0.8073 0.0456 -0.0006 0.0000 0.0000 0.0000 0.0000 0.5879 -0.0131 0.0000 0.0000 0.0000 -0.0088 -0.0156 4. (0.99757) LP ( 1) N 2 s( 65.39%)p 0.53( 34.58%)d 0.00( 0.03%) 0.0000 0.8073 0.0456 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.5879 0.0131 0.0000 0.0000 0.0000 -0.0088 -0.0156 5. (1.00000) BD ( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 35.76%)p 1.79( 63.89%)d 0.01( 0.34%) 0.0000 0.5860 -0.1195 0.0014 0.0000 0.0000 0.0000 0.0000 -0.7956 -0.0767 0.0000 0.0000 0.0000 -0.0054 0.0584 ( 50.00%) 0.7071* N 2 s( 35.76%)p 1.79( 63.89%)d 0.01( 0.34%) 0.0000 0.5860 -0.1195 0.0014 0.0000 0.0000 0.0000 0.0000 0.7956 0.0767 0.0000 0.0000 0.0000 -0.0054 0.0584 6. (1.00000) BD ( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0551 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0551 0.0000 0.0000 0.0000 7. (1.00000) BD ( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0539 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0010 0.0000 0.0000 0.0000 0.0000 0.0539 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 8. (0.00000) BD*( 1) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 35.76%)p 1.79( 63.89%)d 0.01( 0.34%) ( 50.00%) -0.7071* N 2 s( 35.76%)p 1.79( 63.89%)d 0.01( 0.34%) 9. (0.00000) BD*( 2) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 10. (0.00000) BD*( 3) N 1- N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 11. (0.00243) RY ( 1) N 1 s( 55.50%)p 0.79( 43.67%)d 0.01( 0.83%) 0.0000 0.0640 0.7413 0.0375 0.0000 0.0000 0.0000 0.0000 -0.1332 0.6473 0.0000 0.0000 0.0000 0.0111 -0.0904 12. (0.00000) RY ( 2) N 1 s( 88.65%)p 0.04( 3.34%)d 0.09( 8.01%) 13. (0.00000) RY ( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY ( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 15. (0.00000) RY ( 5) N 1 s( 44.18%)p 0.70( 31.12%)d 0.56( 24.70%) 16. (0.00000) RY ( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 18. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 19. (0.00000) RY ( 9) N 1 s( 2.06%)p 1.74( 3.60%)d45.73( 94.34%) 20. (0.00000) RY (10) N 1 s( 8.46%)p 2.34( 19.79%)d 8.48( 71.75%) 21. (0.00243) RY ( 1) N 2 s( 55.50%)p 0.79( 43.67%)d 0.01( 0.83%) 0.0000 0.0640 0.7413 0.0375 0.0000 0.0000 0.0000 0.0000 0.1332 -0.6473 0.0000 0.0000 0.0000 0.0111 -0.0904 22. (0.00000) RY ( 2) N 2 s( 88.65%)p 0.04( 3.34%)d 0.09( 8.01%) 23. (0.00000) RY ( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY ( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY ( 5) N 2 s( 44.18%)p 0.70( 31.12%)d 0.56( 24.70%) 26. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 28. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 29. (0.00000) RY ( 9) N 2 s( 2.06%)p 1.74( 3.60%)d45.73( 94.34%) 30. (0.00000) RY (10) N 2 s( 8.46%)p 2.34( 19.79%)d 8.48( 71.75%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 3. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 4. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 6. BD ( 2) N 1- N 2 180.0 0.0 91.2 180.0 88.8 88.8 180.0 88.8 7. BD ( 3) N 1- N 2 180.0 0.0 91.2 90.0 88.8 88.8 270.0 88.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 1) N 1 21. RY ( 1) N 2 1.97 1.28 0.063 4. LP ( 1) N 2 11. RY ( 1) N 1 1.97 1.28 0.063 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.00000 -14.01143 2. CR ( 1) N 2 1.00000 -14.01143 3. LP ( 1) N 1 0.99757 -0.14293 21(v) 4. LP ( 1) N 2 0.99757 -0.14293 11(v) 5. BD ( 1) N 1- N 2 1.00000 -0.54136 6. BD ( 2) N 1- N 2 1.00000 -0.00536 7. BD ( 3) N 1- N 2 1.00000 -0.03966 ------ non-Lewis ---------------------------------- 8. BD*( 1) N 1- N 2 0.00000 1.07089 9. BD*( 2) N 1- N 2 0.00000 0.39159 10. BD*( 3) N 1- N 2 0.00000 0.35494 11. RY ( 1) N 1 0.00243 1.13454 12. RY ( 2) N 1 0.00000 3.30674 13. RY ( 3) N 1 0.00000 1.05035 14. RY ( 4) N 1 0.00000 1.02499 15. RY ( 5) N 1 0.00000 2.10283 16. RY ( 6) N 1 0.00000 2.09752 17. RY ( 7) N 1 0.00000 2.39209 18. RY ( 8) N 1 0.00000 2.36286 19. RY ( 9) N 1 0.00000 2.03717 20. RY (10) N 1 0.00000 2.27381 21. RY ( 1) N 2 0.00243 1.13454 22. RY ( 2) N 2 0.00000 3.30674 23. RY ( 3) N 2 0.00000 1.05035 24. RY ( 4) N 2 0.00000 1.02499 25. RY ( 5) N 2 0.00000 2.10283 26. RY ( 6) N 2 0.00000 2.09752 27. RY ( 7) N 2 0.00000 2.39209 28. RY ( 8) N 2 0.00000 2.36286 29. RY ( 9) N 2 0.00000 2.03717 30. RY (10) N 2 0.00000 2.27381 ------------------------------- Total Lewis 6.99513 ( 99.9304%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00487 ( 0.0696%) ------------------------------- Total unit 1 7.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE ALPHA LONE 1 2 2 2 END BOND D 1 2 END END BETA LONE 1 1 2 1 END BOND T 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 595014 words of 99985226 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00487, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00487 0.00089 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. N 1 3 2. N 3 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. N t 0.5000 1.5000 c --- 1.5000 i --- 0.0000 2. N t 1.5000 0.5000 c 1.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 1.5000 1.5000 0.0000 2. N 1.5000 1.5000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. N 1.5000 2.5000 2. N 2.5000 1.5000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 2.5000 2.5000 0.0000 2. N 2.5000 2.5000 0.0000 $NRTSTRB STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END Maximum scratch memory used by NBO was 886116 words (6.76 MB) Maximum scratch memory used by G09NBO was 14662 words (0.11 MB) Read Unf file /scratch/webmo-13362/324229/Gau-21372.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title [N2]- NAtoms= 2 NBasis= 30 NBsUse= 30 ICharg= -1 Multip= 2 NE= 15 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -109.428194839 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-31G(d)\N2(1-,2)\ZDANOVSKAIA\23-Jan-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\[N2]-\\-1,2\N\N,1,1.202402\\Version=EM64L-G09RevD.01\HF=-109.42819 48\S2=0.752228\S2-1=0.\S2A=0.750003\RMSD=2.658e-09\Dipole=0.,0.,0.\Qua drupole=0.4771822,1.5038575,-1.9810397,0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 1.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 19:47:08 2019.