Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112150/Gau-6833.inp" -scrdir="/scratch/webmo-13362/112150/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6834. 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 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; ------------ N3(-1) azide ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N N 1 B1 N 1 B2 2 A1 Variables: B1 1.19019 B2 1.19019 A1 180. 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 1.190193 3 7 0 0.000000 0.000000 -1.190193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.190193 0.000000 3 N 1.190193 2.380386 0.000000 Stoichiometry N3(1-) Framework group D*H[O(N),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 0.000000 2 7 0 0.000000 0.000000 1.190193 3 7 0 0.000000 0.000000 -1.190193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7388151 12.7388151 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 **** 3 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 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 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 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.4652909673 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 3.18D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 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: Occupied (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1431732. 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(RB3LYP) = -164.213092890 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.20871 -14.06219 -14.06218 -0.81561 -0.64454 Alpha occ. eigenvalues -- -0.20004 -0.20004 -0.18360 -0.12638 0.04240 Alpha occ. eigenvalues -- 0.04240 Alpha virt. eigenvalues -- 0.31858 0.31858 0.52475 0.70221 0.78861 Alpha virt. eigenvalues -- 0.89285 0.89285 0.93599 0.99311 0.99311 Alpha virt. eigenvalues -- 0.99433 1.09860 1.09860 1.31596 1.58583 Alpha virt. eigenvalues -- 1.69195 1.70313 1.70313 1.70836 1.70837 Alpha virt. eigenvalues -- 2.01121 2.01121 2.30336 2.30336 2.38492 Alpha virt. eigenvalues -- 2.38492 2.60751 2.92490 3.19084 3.19084 Alpha virt. eigenvalues -- 3.29059 3.74694 3.80555 4.42483 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -14.20871 -14.06219 -14.06218 -0.81561 -0.64454 1 1 N 1S 0.99272 0.00000 -0.00380 -0.18920 0.00000 2 2S 0.03471 0.00000 0.00030 0.41134 0.00000 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 0.00000 -0.00019 0.00000 0.00000 0.42016 6 3S 0.00505 0.00000 -0.00274 0.26765 0.00000 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 0.00000 -0.00410 0.00000 0.00000 -0.03231 10 4XX -0.00834 0.00000 0.00029 -0.01593 0.00000 11 4YY -0.00834 0.00000 0.00029 -0.01593 0.00000 12 4ZZ -0.00757 0.00000 -0.00316 0.01668 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 0.00260 0.70201 0.70210 -0.09591 -0.13069 17 2S 0.00038 0.02419 0.02480 0.19882 0.27292 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00007 -0.00142 -0.00235 -0.14409 -0.16087 21 3S -0.00131 0.00542 0.00311 0.11353 0.30511 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00057 -0.00116 -0.00061 -0.02128 -0.07215 25 4XX 0.00015 -0.00576 -0.00579 -0.00924 -0.01332 26 4YY 0.00015 -0.00576 -0.00579 -0.00924 -0.01332 27 4ZZ -0.00025 -0.00525 -0.00425 0.02068 0.00990 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 31 3 N 1S 0.00260 -0.70201 0.70210 -0.09591 0.13069 32 2S 0.00038 -0.02419 0.02480 0.19882 -0.27292 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00007 -0.00142 0.00235 0.14409 -0.16087 36 3S -0.00131 -0.00542 0.00311 0.11353 -0.30511 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00057 -0.00116 0.00061 0.02128 -0.07215 40 4XX 0.00015 0.00576 -0.00579 -0.00924 0.01332 41 4YY 0.00015 0.00576 -0.00579 -0.00924 0.01332 42 4ZZ -0.00025 0.00525 -0.00425 0.02068 -0.00990 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (SGG)--O (SGU)--O (PIG)--O Eigenvalues -- -0.20004 -0.20004 -0.18360 -0.12638 0.04240 1 1 N 1S 0.00000 0.00000 0.09767 0.00000 0.00000 2 2S 0.00000 0.00000 -0.24105 0.00000 0.00000 3 2PX 0.50337 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.50337 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.31061 0.00000 6 3S 0.00000 0.00000 -0.31113 0.00000 0.00000 7 3PX 0.27908 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.27908 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.07892 0.00000 10 4XX 0.00000 0.00000 -0.00162 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.00162 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.04235 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 0.05295 16 2 N 1S 0.00000 0.00000 -0.12695 -0.09017 0.00000 17 2S 0.00000 0.00000 0.24944 0.17201 0.00000 18 2PX 0.25579 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.25579 0.00000 0.00000 0.43830 20 2PZ 0.00000 0.00000 0.24497 0.33606 0.00000 21 3S 0.00000 0.00000 0.49187 0.27116 0.00000 22 3PX 0.13294 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.13294 0.00000 0.00000 0.37258 24 3PZ 0.00000 0.00000 0.12156 0.24470 0.00000 25 4XX 0.00000 0.00000 -0.00382 -0.00010 0.00000 26 4YY 0.00000 0.00000 -0.00382 -0.00010 0.00000 27 4ZZ 0.00000 0.00000 -0.04312 -0.03494 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02983 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02983 0.00000 0.00000 -0.01922 31 3 N 1S 0.00000 0.00000 -0.12695 0.09017 0.00000 32 2S 0.00000 0.00000 0.24944 -0.17201 0.00000 33 2PX 0.25579 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.25579 0.00000 0.00000 -0.43830 35 2PZ 0.00000 0.00000 -0.24497 0.33606 0.00000 36 3S 0.00000 0.00000 0.49187 -0.27116 0.00000 37 3PX 0.13294 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.13294 0.00000 0.00000 -0.37258 39 3PZ 0.00000 0.00000 -0.12156 0.24470 0.00000 40 4XX 0.00000 0.00000 -0.00382 0.00010 0.00000 41 4YY 0.00000 0.00000 -0.00382 0.00010 0.00000 42 4ZZ 0.00000 0.00000 -0.04312 0.03494 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.02983 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.02983 0.00000 0.00000 -0.01922 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.04240 0.31858 0.31858 0.52475 0.70221 1 1 N 1S 0.00000 0.00000 0.00000 -0.14601 0.00000 2 2S 0.00000 0.00000 0.00000 0.13176 0.00000 3 2PX 0.00000 0.51940 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.51940 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38946 6 3S 0.00000 0.00000 0.00000 2.88122 0.00000 7 3PX 0.00000 0.58476 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.58476 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 5.56601 10 4XX 0.00000 0.00000 0.00000 -0.01550 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.01550 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.11069 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05295 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 0.00000 0.00000 0.08429 0.08335 17 2S 0.00000 0.00000 0.00000 -0.29797 -0.02766 18 2PX 0.43830 -0.36955 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.36955 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.37895 -0.08385 21 3S 0.00000 0.00000 0.00000 -0.95076 -4.71462 22 3PX 0.37258 -0.50311 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.50311 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.91972 2.92643 25 4XX 0.00000 0.00000 0.00000 -0.02121 0.01661 26 4YY 0.00000 0.00000 0.00000 -0.02121 0.01661 27 4ZZ 0.00000 0.00000 0.00000 -0.02891 -0.02205 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01922 -0.01556 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01556 0.00000 0.00000 31 3 N 1S 0.00000 0.00000 0.00000 0.08429 -0.08335 32 2S 0.00000 0.00000 0.00000 -0.29797 0.02766 33 2PX -0.43830 -0.36955 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.36955 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.37895 -0.08385 36 3S 0.00000 0.00000 0.00000 -0.95076 4.71462 37 3PX -0.37258 -0.50311 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.50311 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.91972 2.92643 40 4XX 0.00000 0.00000 0.00000 -0.02121 -0.01661 41 4YY 0.00000 0.00000 0.00000 -0.02121 -0.01661 42 4ZZ 0.00000 0.00000 0.00000 -0.02891 0.02205 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.01922 0.01556 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01556 0.00000 0.00000 16 17 18 19 20 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.78861 0.89285 0.89285 0.93599 0.99311 1 1 N 1S 0.00222 0.00000 0.00000 0.03811 0.00000 2 2S 0.67998 0.00000 0.00000 -0.61495 0.00000 3 2PX 0.00000 -0.58051 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.58051 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.48621 0.00000 0.00000 1.62247 0.00000 7 3PX 0.00000 0.62788 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.62788 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02349 31 3 N 1S 0.03593 0.00000 0.00000 -0.00859 0.00000 32 2S 0.27996 0.00000 0.00000 -0.46574 0.00000 33 2PX 0.00000 -0.54019 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.54019 0.00000 0.67101 35 2PZ 0.24726 0.00000 0.00000 0.47795 0.00000 36 3S -1.27564 0.00000 0.00000 0.24617 0.00000 37 3PX 0.00000 0.37733 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.37733 0.00000 -0.82078 39 3PZ -1.27191 0.00000 0.00000 -0.69314 0.00000 40 4XX 0.06486 0.00000 0.00000 -0.08489 0.00000 41 4YY 0.06486 0.00000 0.00000 -0.08489 0.00000 42 4ZZ 0.01087 0.00000 0.00000 -0.26904 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.05395 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.05395 0.00000 0.02349 21 22 23 24 25 (PIG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 0.99311 0.99433 1.09860 1.09860 1.31596 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.74193 0.00000 0.00000 4 2PY 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0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 N 1S 2.07257 32 2S -0.03001 0.41404 33 2PX 0.00000 0.00000 0.51507 34 2PY 0.00000 0.00000 0.00000 0.51507 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.43919 36 3S -0.04526 0.42712 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20492 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.20492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13158 40 4XX -0.00050 -0.00856 0.00000 0.00000 0.00000 41 4YY -0.00050 -0.00856 0.00000 0.00000 0.00000 42 4ZZ -0.00013 -0.01296 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.84297 37 3PX 0.00000 0.31298 38 3PY 0.00000 0.00000 0.31298 39 3PZ 0.00000 0.00000 0.00000 0.16063 40 4XX -0.00948 0.00000 0.00000 0.00000 0.00069 41 4YY -0.00948 0.00000 0.00000 0.00000 0.00023 42 4ZZ -0.03399 0.00000 0.00000 0.00000 -0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00069 42 4ZZ -0.00007 0.00730 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00252 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00252 Gross orbital populations: 1 1 1 N 1S 1.99207 2 2S 0.83670 3 2PX 0.77308 4 2PY 0.77308 5 2PZ 0.89859 6 3S 0.49756 7 3PX 0.45843 8 3PY 0.45843 9 3PZ -0.01706 10 4XX -0.01875 11 4YY -0.01875 12 4ZZ 0.01872 13 4XY 0.00000 14 4XZ 0.04563 15 4YZ 0.04563 16 2 N 1S 1.99264 17 2S 0.81639 18 2PX 0.78151 19 2PY 0.78151 20 2PZ 0.74729 21 3S 1.04186 22 3PX 0.56630 23 3PY 0.56630 24 3PZ 0.35124 25 4XX -0.01974 26 4YY -0.01974 27 4ZZ -0.00448 28 4XY 0.00000 29 4XZ 0.01363 30 4YZ 0.01363 31 3 N 1S 1.99264 32 2S 0.81639 33 2PX 0.78151 34 2PY 0.78151 35 2PZ 0.74729 36 3S 1.04186 37 3PX 0.56630 38 3PY 0.56630 39 3PZ 0.35124 40 4XX -0.01974 41 4YY -0.01974 42 4ZZ -0.00448 43 4XY 0.00000 44 4XZ 0.01363 45 4YZ 0.01363 Condensed to atoms (all electrons): 1 2 3 1 N 5.635944 0.553701 0.553701 2 N 0.553701 7.217658 -0.143033 3 N 0.553701 -0.143033 7.217658 Mulliken charges: 1 1 N 0.256653 2 N -0.628326 3 N -0.628326 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.256653 2 N -0.628326 3 N -0.628326 Electronic spatial extent (au): = 119.2850 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= -17.9365 YY= -17.9365 ZZ= -29.3131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7922 YY= 3.7922 ZZ= -7.5844 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= -15.6752 YYYY= -15.6752 ZZZZ= -149.0657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2251 XXZZ= -25.0989 YYZZ= -25.0989 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.446529096733D+01 E-N=-4.992183300939D+02 KE= 1.628454203588D+02 Symmetry AG KE= 9.708616869073D+01 Symmetry B1G KE= 1.011772214210D-33 Symmetry B2G KE= 3.385621626039D+00 Symmetry B3G KE= 3.385621626038D+00 Symmetry AU KE= 2.672305256780D-34 Symmetry B1U KE= 5.263400178673D+01 Symmetry B2U KE= 3.177003314611D+00 Symmetry B3U KE= 3.177003314610D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.208707 21.959826 2 (SGU)--O -14.062185 21.963959 3 (SGG)--O -14.062183 21.965725 4 (SGG)--O -0.815613 2.354121 5 (SGU)--O -0.644540 2.347826 6 (PIU)--O -0.200038 1.588502 7 (PIU)--O -0.200038 1.588502 8 (SGG)--O -0.183603 2.263412 9 (SGU)--O -0.126377 2.005216 10 (PIG)--O 0.042404 1.692811 11 (PIG)--O 0.042404 1.692811 12 (PIU)--V 0.318576 2.227559 13 (PIU)--V 0.318576 2.227559 14 (SGG)--V 0.524745 2.952529 15 (SGU)--V 0.702214 1.499182 16 (SGG)--V 0.788606 1.381740 17 (PIU)--V 0.892854 2.573202 18 (PIU)--V 0.892854 2.573202 19 (SGG)--V 0.935995 2.554880 20 (PIG)--V 0.993110 2.619381 21 (PIG)--V 0.993110 2.619381 22 (SGU)--V 0.994327 2.466863 23 (PIU)--V 1.098598 2.701354 24 (PIU)--V 1.098598 2.701354 25 (SGU)--V 1.315959 4.365366 26 (SGG)--V 1.585833 2.452615 27 (SGU)--V 1.691950 2.814960 28 (PIG)--V 1.703128 2.827744 29 (PIG)--V 1.703128 2.827744 30 (DLTG)--V 1.708364 2.550267 31 (DLTG)--V 1.708365 2.550267 32 (DLTU)--V 2.011207 2.801978 33 (DLTU)--V 2.011208 2.801978 34 (DLTG)--V 2.303363 3.164907 35 (DLTG)--V 2.303364 3.164907 36 (PIU)--V 2.384921 3.375637 37 (PIU)--V 2.384921 3.375637 38 (SGG)--V 2.607514 3.770062 39 (SGU)--V 2.924904 4.946202 40 (PIG)--V 3.190845 4.349024 41 (PIG)--V 3.190845 4.349024 42 (SGG)--V 3.290593 6.984051 43 (SGU)--V 3.746940 9.121016 44 (SGG)--V 3.805553 8.913647 45 (SGG)--V 4.424830 9.911021 Total kinetic energy from orbitals= 1.628454203588D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112150/Gau-6834.EIn" output file "/scratch/webmo-13362/112150/Gau-6834.EOu" message file "/scratch/webmo-13362/112150/Gau-6834.EMs" fchk file "/scratch/webmo-13362/112150/Gau-6834.EFC" mat. el file "/scratch/webmo-13362/112150/Gau-6834.EUF" Writing Wrt12E file "/scratch/webmo-13362/112150/Gau-6834.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 1035 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 ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA 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 ALPHA FOCK MATRIX from file 10536 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 1996-2016 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: N3(-1) azide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.20867 2 N 1 s Val( 2s) 1.09173 -0.08177 3 N 1 s Ryd( 3s) 0.00076 3.79083 4 N 1 s Ryd( 4s) 0.00000 1.16457 5 N 1 px Val( 2p) 1.26885 0.00894 6 N 1 px Ryd( 3p) 0.00069 0.97601 7 N 1 py Val( 2p) 1.26885 0.00894 8 N 1 py Ryd( 3p) 0.00069 0.97601 9 N 1 pz Val( 2p) 1.22547 0.08837 10 N 1 pz Ryd( 3p) 0.02134 1.29554 11 N 1 dxy Ryd( 3d) 0.00000 1.94181 12 N 1 dxz Ryd( 3d) 0.00648 2.42956 13 N 1 dyz Ryd( 3d) 0.00648 2.42956 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.94181 15 N 1 dz2 Ryd( 3d) 0.00257 3.52117 16 N 2 s Cor( 1s) 2.00000 -14.06196 17 N 2 s Val( 2s) 1.64112 -0.15009 18 N 2 s Ryd( 3s) 0.00224 1.69922 19 N 2 s Ryd( 4s) 0.00003 3.38113 20 N 2 px Val( 2p) 1.35517 0.09648 21 N 2 px Ryd( 3p) 0.00355 1.00847 22 N 2 py Val( 2p) 1.35517 0.09648 23 N 2 py Ryd( 3p) 0.00355 1.00847 24 N 2 pz Val( 2p) 1.18049 0.18988 25 N 2 pz Ryd( 3p) 0.00187 0.92880 26 N 2 dxy Ryd( 3d) 0.00000 2.04056 27 N 2 dxz Ryd( 3d) 0.00327 2.39999 28 N 2 dyz Ryd( 3d) 0.00327 2.39999 29 N 2 dx2y2 Ryd( 3d) 0.00000 2.04056 30 N 2 dz2 Ryd( 3d) 0.00331 2.84637 31 N 3 s Cor( 1s) 2.00000 -14.06196 32 N 3 s Val( 2s) 1.64112 -0.15009 33 N 3 s Ryd( 3s) 0.00224 1.69922 34 N 3 s Ryd( 4s) 0.00003 3.38113 35 N 3 px Val( 2p) 1.35517 0.09648 36 N 3 px Ryd( 3p) 0.00355 1.00847 37 N 3 py Val( 2p) 1.35517 0.09648 38 N 3 py Ryd( 3p) 0.00355 1.00847 39 N 3 pz Val( 2p) 1.18049 0.18988 40 N 3 pz Ryd( 3p) 0.00187 0.92880 41 N 3 dxy Ryd( 3d) 0.00000 2.04056 42 N 3 dxz Ryd( 3d) 0.00327 2.39999 43 N 3 dyz Ryd( 3d) 0.00327 2.39999 44 N 3 dx2y2 Ryd( 3d) 0.00000 2.04056 45 N 3 dz2 Ryd( 3d) 0.00331 2.84637 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 0.10610 2.00000 4.85489 0.03901 6.89390 N 2 -0.55305 2.00000 5.53195 0.02110 7.55305 N 3 -0.55305 2.00000 5.53195 0.02110 7.55305 ==================================================================== * Total * -1.00000 5.99999 15.91879 0.08121 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 15.91879 ( 99.4925% of 16) Natural Minimal Basis 21.91879 ( 99.6309% of 22) Natural Rydberg Basis 0.08121 ( 0.3691% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.09)2p( 3.76)3p( 0.02)3d( 0.02) N 2 [core]2s( 1.64)2p( 3.89)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.64)2p( 3.89)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 20.65014 1.34986 3 4 0 4 2 2 2 3 1.90 20.65014 1.34986 3 4 0 4 2 2 3 2 1.90 20.65014 1.34986 3 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 14.65015 ( 91.563% of 16) ================== ============================= Total Lewis 20.65014 ( 93.864% of 22) ----------------------------------------------------- Valence non-Lewis 1.29559 ( 5.889% of 22) Rydberg non-Lewis 0.05427 ( 0.247% of 22) ================== ============================= Total non-Lewis 1.34986 ( 6.136% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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. (2.00000) 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. (2.00000) CR ( 1) N 3 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 4. (1.97294) LP ( 1) N 2 s( 70.44%)p 0.42( 29.53%)d 0.00( 0.03%) 0.0000 0.8392 0.0131 0.0001 0.0000 0.0000 0.0000 0.0000 0.5432 -0.0162 0.0000 0.0000 0.0000 0.0000 -0.0178 5. (1.35827) LP ( 2) N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0000 0.0000 0.0000 6. (1.35827) LP ( 3) N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0000 0.0000 7. (1.97294) LP ( 1) N 3 s( 70.44%)p 0.42( 29.53%)d 0.00( 0.03%) 0.0000 0.8392 0.0131 0.0001 0.0000 0.0000 0.0000 0.0000 -0.5432 0.0162 0.0000 0.0000 0.0000 0.0000 -0.0178 8. (1.99759) BD ( 1) N 1- N 2 ( 57.72%) 0.7597* N 1 s( 49.88%)p 1.00( 50.00%)d 0.00( 0.12%) 0.0000 0.7063 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0410 0.0000 0.0000 0.0000 0.0000 0.0342 ( 42.28%) 0.6503* N 2 s( 29.64%)p 2.36( 70.05%)d 0.01( 0.32%) 0.0000 0.5423 -0.0475 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8360 -0.0400 0.0000 0.0000 0.0000 0.0000 0.0562 9. (1.99759) BD ( 1) N 1- N 3 ( 57.72%) 0.7597* N 1 s( 49.88%)p 1.00( 50.00%)d 0.00( 0.12%) 0.0000 0.7063 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0410 0.0000 0.0000 0.0000 0.0000 0.0342 ( 42.28%) 0.6503* N 3 s( 29.64%)p 2.36( 70.05%)d 0.01( 0.32%) 0.0000 0.5423 -0.0475 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8360 0.0400 0.0000 0.0000 0.0000 0.0000 0.0562 10. (1.99627) BD ( 2) N 1- N 3 ( 46.71%) 0.6834* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 0.0000 0.0000 0.0000 ( 53.29%) 0.7300* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9983 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0539 0.0000 0.0000 0.0000 11. (1.99627) BD ( 3) N 1- N 3 ( 46.71%) 0.6834* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0233 0.0000 0.0000 0.0000 0.0000 -0.0431 0.0000 0.0000 ( 53.29%) 0.7300* N 3 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 0.9983 0.0230 0.0000 0.0000 0.0000 0.0000 0.0539 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01963) BD*( 1) N 1- N 2 ( 42.28%) 0.6503* N 1 s( 49.88%)p 1.00( 50.00%)d 0.00( 0.12%) 0.0000 0.7063 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0410 0.0000 0.0000 0.0000 0.0000 0.0342 ( 57.72%) -0.7597* N 2 s( 29.64%)p 2.36( 70.05%)d 0.01( 0.32%) 0.0000 0.5423 -0.0475 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.8360 -0.0400 0.0000 0.0000 0.0000 0.0000 0.0562 13. (0.01963) BD*( 1) N 1- N 3 ( 42.28%) 0.6503* N 1 s( 49.88%)p 1.00( 50.00%)d 0.00( 0.12%) 0.0000 0.7063 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7059 -0.0410 0.0000 0.0000 0.0000 0.0000 0.0342 ( 57.72%) -0.7597* N 3 s( 29.64%)p 2.36( 70.05%)d 0.01( 0.32%) 0.0000 0.5423 -0.0475 -0.0004 0.0000 0.0000 0.0000 0.0000 0.8360 0.0400 0.0000 0.0000 0.0000 0.0000 0.0562 14. (0.62816) BD*( 2) N 1- N 3 ( 53.29%) 0.7300* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0431 0.0000 0.0000 0.0000 ( 46.71%) -0.6834* N 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.9983 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0539 0.0000 0.0000 0.0000 15. (0.62816) BD*( 3) N 1- N 3 ( 53.29%) 0.7300* N 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0233 0.0000 0.0000 0.0000 0.0000 -0.0431 0.0000 0.0000 ( 46.71%) -0.6834* N 3 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 0.9983 0.0230 0.0000 0.0000 0.0000 0.0000 0.0539 0.0000 0.0000 16. (0.01853) RY ( 1) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0580 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00882) RY ( 2) N 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0430 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0000 0.0000 0.0000 18. (0.00882) RY ( 3) N 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0430 -0.0010 0.0000 0.0000 0.0000 0.0000 0.9991 0.0000 0.0000 19. (0.00086) RY ( 4) N 1 s( 88.80%)p 0.00( 0.00%)d 0.13( 11.20%) 0.0000 -0.0184 0.9421 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3347 20. (0.00000) RY ( 5) N 1 s( 57.62%)p 0.00( 0.00%)d 0.74( 42.38%) 21. (0.00000) RY ( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY ( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (10) N 1 s( 53.82%)p 0.00( 0.00%)d 0.86( 46.18%) 26. (0.00373) RY ( 1) N 2 s( 0.00%)p 1.00( 94.79%)d 0.06( 5.21%) 0.0000 0.0000 0.0000 0.0000 -0.0071 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2283 0.0000 0.0000 0.0000 27. (0.00373) RY ( 2) N 2 s( 0.00%)p 1.00( 94.79%)d 0.06( 5.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.9736 0.0000 0.0000 0.0000 0.0000 -0.2283 0.0000 0.0000 28. (0.00010) RY ( 3) N 2 s( 38.94%)p 1.51( 58.82%)d 0.06( 2.23%) 0.0000 0.0387 0.6199 -0.0604 0.0000 0.0000 0.0000 0.0000 -0.0568 0.7649 0.0000 0.0000 0.0000 0.0000 -0.1495 29. (0.00004) RY ( 4) N 2 s( 89.87%)p 0.11( 9.90%)d 0.00( 0.23%) 30. (0.00000) RY ( 5) N 2 s( 53.93%)p 0.25( 13.44%)d 0.61( 32.63%) 31. (0.00000) RY ( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 7) N 2 s( 0.00%)p 1.00( 5.44%)d17.38( 94.56%) 33. (0.00000) RY ( 8) N 2 s( 0.00%)p 1.00( 5.44%)d17.38( 94.56%) 34. (0.00000) RY ( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (10) N 2 s( 17.19%)p 1.06( 18.26%)d 3.76( 64.56%) 36. (0.00476) RY ( 1) N 3 s( 0.00%)p 1.00( 94.85%)d 0.05( 5.15%) 0.0000 0.0000 0.0000 0.0000 -0.0347 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.2269 0.0000 0.0000 0.0000 37. (0.00476) RY ( 2) N 3 s( 0.00%)p 1.00( 94.85%)d 0.05( 5.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.9733 0.0000 0.0000 0.0000 0.0000 0.2269 0.0000 0.0000 38. (0.00010) RY ( 3) N 3 s( 38.94%)p 1.51( 58.82%)d 0.06( 2.23%) 0.0000 0.0387 0.6199 -0.0604 0.0000 0.0000 0.0000 0.0000 0.0568 -0.7649 0.0000 0.0000 0.0000 0.0000 -0.1495 39. (0.00004) RY ( 4) N 3 s( 89.87%)p 0.11( 9.90%)d 0.00( 0.23%) 40. (0.00000) RY ( 5) N 3 s( 53.93%)p 0.25( 13.44%)d 0.61( 32.63%) 41. (0.00000) RY ( 6) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY ( 7) N 3 s( 0.00%)p 1.00( 5.44%)d17.38( 94.56%) 43. (0.00000) RY ( 8) N 3 s( 0.00%)p 1.00( 5.44%)d17.38( 94.56%) 44. (0.00000) RY ( 9) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY (10) N 3 s( 17.19%)p 1.06( 18.26%)d 3.76( 64.56%) 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 =============================================================================== 4. LP ( 1) N 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 2) N 2 -- -- 91.0 180.0 -- -- -- -- 6. LP ( 3) N 2 -- -- 91.0 90.0 -- -- -- -- 7. LP ( 1) N 3 -- -- 180.0 0.0 -- -- -- -- 10. BD ( 2) N 1- N 3 180.0 0.0 91.0 180.0 89.0 88.9 180.0 88.9 11. BD ( 3) N 1- N 3 180.0 0.0 91.0 90.0 89.0 88.9 270.0 88.9 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 3:- N 1-: N 2 50.3/49.7 3.9827 10 5 12 13 5 2. N 3:- N 1-: N 2 50.3/49.7 3.9827 11 6 14 15 6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 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 4. LP ( 1) N 2 13. BD*( 1) N 1- N 3 14.19 1.13 0.113 4. LP ( 1) N 2 16. RY ( 1) N 1 9.50 1.49 0.106 4. LP ( 1) N 2 19. RY ( 4) N 1 0.95 4.34 0.057 5. LP ( 2) N 2 14. BD*( 2) N 1- N 3 225.14 0.15 0.163 5. LP ( 2) N 2 17. RY ( 2) N 1 6.65 2.33 0.111 5. LP ( 2) N 2 22. RY ( 7) N 1 1.90 0.88 0.037 5. LP ( 2) N 2 26. RY ( 1) N 2 3.91 0.95 0.054 5. LP ( 2) N 2 32. RY ( 7) N 2 1.67 2.26 0.055 6. LP ( 3) N 2 15. BD*( 3) N 1- N 3 225.14 0.15 0.163 6. LP ( 3) N 2 18. RY ( 3) N 1 6.65 2.33 0.111 6. LP ( 3) N 2 23. RY ( 8) N 1 1.90 0.88 0.037 6. LP ( 3) N 2 27. RY ( 2) N 2 3.91 0.95 0.054 6. LP ( 3) N 2 33. RY ( 8) N 2 1.67 2.26 0.055 7. LP ( 1) N 3 12. BD*( 1) N 1- N 2 14.19 1.13 0.113 7. LP ( 1) N 3 16. RY ( 1) N 1 9.50 1.49 0.106 7. LP ( 1) N 3 19. RY ( 4) N 1 0.95 4.34 0.057 8. BD ( 1) N 1- N 2 13. BD*( 1) N 1- N 3 3.87 1.61 0.070 9. BD ( 1) N 1- N 3 12. BD*( 1) N 1- N 2 3.87 1.61 0.070 10. BD ( 2) N 1- N 3 14. BD*( 2) N 1- N 3 11.03 0.38 0.058 10. BD ( 2) N 1- N 3 26. RY ( 1) N 2 2.78 1.18 0.051 11. BD ( 3) N 1- N 3 15. BD*( 3) N 1- N 3 11.03 0.38 0.058 11. BD ( 3) N 1- N 3 27. RY ( 2) N 2 2.78 1.18 0.051 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (N3) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.20867 2. CR ( 1) N 2 2.00000 -14.06196 3. CR ( 1) N 3 2.00000 -14.06196 4. LP ( 1) N 2 1.97294 -0.19305 13(v),16(v),19(v) 5. LP ( 2) N 2 1.35827 0.09717 14(v),17(v),26(g),22(v) 32(g) 6. LP ( 3) N 2 1.35827 0.09717 15(v),18(v),27(g),23(v) 33(g) 7. LP ( 1) N 3 1.97294 -0.19305 12(v),16(v),19(v) 8. BD ( 1) N 1- N 2 1.99759 -0.67116 13(g) 9. BD ( 1) N 1- N 3 1.99759 -0.67116 12(g) 10. BD ( 2) N 1- N 3 1.99627 -0.13312 14(g),26(v) 11. BD ( 3) N 1- N 3 1.99627 -0.13312 15(g),27(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- N 2 0.01963 0.93497 13. BD*( 1) N 1- N 3 0.01963 0.93497 14. BD*( 2) N 1- N 3 0.62816 0.24480 15. BD*( 3) N 1- N 3 0.62816 0.24480 16. RY ( 1) N 1 0.01853 1.30193 17. RY ( 2) N 1 0.00882 2.42506 18. RY ( 3) N 1 0.00882 2.42506 19. RY ( 4) N 1 0.00086 4.14285 20. RY ( 5) N 1 0.00000 2.33005 21. RY ( 6) N 1 0.00000 1.94181 22. RY ( 7) N 1 0.00000 0.97867 23. RY ( 8) N 1 0.00000 0.97867 24. RY ( 9) N 1 0.00000 1.94181 25. RY (10) N 1 0.00000 1.99600 26. RY ( 1) N 2 0.00373 1.04852 27. RY ( 2) N 2 0.00373 1.04852 28. RY ( 3) N 2 0.00010 1.35754 29. RY ( 4) N 2 0.00004 3.34173 30. RY ( 5) N 2 0.00000 1.97678 31. RY ( 6) N 2 0.00000 2.04056 32. RY ( 7) N 2 0.00000 2.35925 33. RY ( 8) N 2 0.00000 2.35925 34. RY ( 9) N 2 0.00000 2.04056 35. RY (10) N 2 0.00000 2.15244 36. RY ( 1) N 3 0.00476 1.04479 37. RY ( 2) N 3 0.00476 1.04479 38. RY ( 3) N 3 0.00010 1.35754 39. RY ( 4) N 3 0.00004 3.34173 40. RY ( 5) N 3 0.00000 1.97678 41. RY ( 6) N 3 0.00000 2.04056 42. RY ( 7) N 3 0.00000 2.35925 43. RY ( 8) N 3 0.00000 2.35925 44. RY ( 9) N 3 0.00000 2.04056 45. RY (10) N 3 0.00000 2.15244 ------------------------------- Total Lewis 20.65014 ( 93.8643%) Valence non-Lewis 1.29559 ( 5.8890%) Rydberg non-Lewis 0.05427 ( 0.2467%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 3 3 1 END BOND S 1 2 T 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 744166 words of 99981831 available 7 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 75 bonding pattern(s); 8 were retained Delocalization list threshold set to 6.30 kcal/mol for reference 1 Delocalization list threshold set to 6.30 kcal/mol for reference 2 Delocalization list threshold set to 2.25 kcal/mol for reference 3 Delocalization list threshold set to 2.25 kcal/mol for reference 4 Delocalization list threshold set to 2.25 kcal/mol for reference 5 Delocalization list threshold set to 6.30 kcal/mol for reference 6 Delocalization list threshold set to 6.30 kcal/mol for reference 7 Delocalization list threshold set to 2.25 kcal/mol for reference 8 Reference 1: rho*=1.44134, f(w)=0.95536 converged after 10 iterations Reference 2: rho*=1.44134, f(w)=0.95536 converged after 10 iterations Reference 3: rho*=1.34986, f(w)=0.95399 converged after 81 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=1.34986, f(w)=0.95399 converged after 81 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 5: rho*=1.34986, f(w)=0.95399 converged after 81 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 6: rho*=1.44134, f(w)=0.95536 converged after 10 iterations Reference 7: rho*=1.44134, f(w)=0.95536 converged after 10 iterations Reference 8: rho*=1.34986, f(w)=0.95399 converged after 81 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 8): D(W)=0.12448, F(W)=0.34875 converged after 215 iterations Delocalization list threshold set to 6.30 kcal/mol for reference 9 Reference 9: rho*=1.53282, f(w)=0.95667 converged after 7 iterations Multi-ref( 9): D(W)=0.11114, F(W)=0.41857 converged after 196 iterations Symmetry broken solution encountered; NRT restart Delocalization list threshold set to 2.25 kcal/mol for reference 3 Delocalization list threshold set to 2.25 kcal/mol for reference 5 Reference 3: rho*=1.34986, f(w)=0.95399 converged after 179 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 5: rho*=1.34986, f(w)=0.95399 converged after 241 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 9): D(W)=0.11114, F(W)=0.41857 converged after 195 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.02513 1.44134 0.20340 0.95536 0.95881 0.95881 2 0.01879 1.44134 0.20340 0.95536 0.95881 0.95881 3 0.15363 1.34986 0.18948 0.95399 0.95801 0.95801 4 0.14730 1.34986 0.18948 0.95399 0.95801 0.95801 5 0.15391 1.34986 0.18948 0.95399 0.95801 0.95801 6 0.02513 1.44134 0.20340 0.95536 0.95881 0.95881 7 0.01880 1.44134 0.20340 0.95536 0.95881 0.95881 8 0.14730 1.34986 0.18948 0.95399 0.95801 0.95801 9 0.31001 1.53282 0.21642 0.95667 0.95968 0.95968 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. N 0 2 2 2. N 2 2 0 3. N 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 31.51 2* 15.70 ( N 1- N 2), N 1- N 3, N 2, ( N 3) 3* 15.47 N 1- N 2, ( N 1- N 3), ( N 2), N 3 4*(2) 14.31 ( N 1- N 3), N 2- N 3, N 1, ( N 2) 5*(2) 14.25 ( N 1- N 2), N 2- N 3, N 1, ( N 3) 6* 7.57 ( N 1- N 2), ( N 1- N 3), N 2- N 3, N 2- N 3, N 1, N 1, ( N 2), ( N 3) 7 0.21 ( N 1- N 2), ( N 1- N 2), N 2- N 3, N 2- N 3, N 1, N 1, ( N 3), ( N 3) 8 0.20 ( N 1- N 3), ( N 1- N 3), N 2- N 3, N 2- N 3, N 1, N 1, ( N 2), ( N 2) 9 0.19 ( N 1- N 2), ( N 1- N 3), ( N 1- N 3), N 2- N 3, N 2- N 3, N 2- N 3, N 1, N 1, N 1, ( N 2), ( N 2), ( N 3) 10 0.19 ( N 1- N 2), ( N 1- N 2), ( N 1- N 3), N 2- N 3, N 2- N 3, N 2- N 3, N 1, N 1, N 1, ( N 2), ( N 3), ( N 3) 11 0.18 N 1- N 2, ( N 1- N 3), ( N 1- N 3), N 2- N 3, N 1, ( N 2), ( N 2), N 3 12 0.15 ( N 1- N 2), ( N 1- N 2), N 1- N 3, N 1- N 3, N 2, N 2, ( N 3), ( N 3) 13-17 0.08 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. N t 0.4587 1.7678 1.7735 c --- 1.2913 1.2984 i --- 0.4764 0.4751 2. N t 1.7678 1.7735 0.4587 c 1.2913 --- 0.4358 i 0.4764 --- 0.0229 3. N t 1.7735 0.4587 1.7678 c 1.2984 0.4358 --- i 0.4751 0.0229 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.5413 2.5898 0.9515 2. N 2.2265 1.7272 0.4993 3. N 2.2322 1.7343 0.4979 $NRTSTR STR ! Wgt = 31.51% LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt = 15.70% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt = 15.47% LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END STR ! Wgt = 14.31% LONE 1 1 2 1 3 2 END BOND D 1 2 S 1 3 S 2 3 END END STR ! Wgt = 14.25% LONE 1 1 2 2 3 1 END BOND S 1 2 D 1 3 S 2 3 END END STR ! Wgt = 7.57% LONE 1 2 2 1 3 1 END BOND S 1 2 S 1 3 D 2 3 END END $END Maximum scratch memory used by NBO was 890592 words Maximum scratch memory used by G09NBO was 18623 words Read Unf file /scratch/webmo-13362/112150/Gau-6834.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title N3(-1) azide NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= -1 Multip= 1 NE= 22 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -164.213092890 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\N3(1-)\BESSELMAN\24-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \N3(-1) azide\\-1,1\N\N,1,1.190193\N,1,1.190193,2,180.\\Version=EM64L- G09RevD.01\State=1-SGG\HF=-164.2130929\RMSD=2.339e-09\Dipole=0.,0.,0.\ Quadrupole=2.8193948,2.8193948,-5.6387897,0.,0.,0.\PG=D*H [O(N1),C*(N1 .N1)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 32.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:48:28 2017.