Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8932. 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: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\2kkz16_N2_optf_pop.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- Optimisation N2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -3.43807 0.59105 0. N -4.79807 0.59105 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.36 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.438070 0.591054 0.000000 2 7 0 -4.798070 0.591054 0.000000 --------------------------------------------------------------------- Stoichiometry N2 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 0.680000 2 7 0 0.000000 0.000000 -0.680000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.0252767 39.0252767 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.0659435448 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= 1.61D-02 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.419171460 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.49475 -14.49444 -0.98564 -0.61696 -0.41456 Alpha occ. eigenvalues -- -0.39786 -0.39786 Alpha virt. eigenvalues -- -0.11846 -0.11846 0.21305 0.61464 0.62392 Alpha virt. eigenvalues -- 0.63302 0.63302 0.67212 0.72408 0.72408 Alpha virt. eigenvalues -- 1.08302 1.41075 1.41075 1.53593 1.53593 Alpha virt. eigenvalues -- 1.81088 1.81088 2.06566 2.33080 2.33080 Alpha virt. eigenvalues -- 2.64372 3.20445 3.49861 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.49475 -14.49444 -0.98564 -0.61696 -0.41456 1 1 N 1S 0.70216 0.70215 -0.15114 -0.16135 -0.05814 2 2S 0.02400 0.02353 0.34337 0.37179 0.10666 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 -0.00092 -0.00070 -0.17447 0.14782 0.46650 6 3S 0.00182 0.00267 0.25026 0.50786 0.28615 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 0.00034 -0.00021 -0.04144 0.03374 0.22416 10 4XX -0.00544 -0.00558 -0.01026 -0.00405 0.00052 11 4YY -0.00544 -0.00558 -0.01026 -0.00405 0.00052 12 4ZZ -0.00554 -0.00511 0.01998 -0.02595 -0.02958 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 0.70216 -0.70215 -0.15114 0.16135 -0.05814 17 2S 0.02400 -0.02353 0.34337 -0.37179 0.10666 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 0.00092 -0.00070 0.17447 0.14782 -0.46650 21 3S 0.00182 -0.00267 0.25026 -0.50786 0.28615 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 -0.00034 -0.00021 0.04144 0.03374 -0.22416 25 4XX -0.00544 0.00558 -0.01026 0.00405 0.00052 26 4YY -0.00544 0.00558 -0.01026 0.00405 0.00052 27 4ZZ -0.00554 0.00511 0.01998 0.02595 -0.02958 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 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.39786 -0.39786 -0.11846 -0.11846 0.21305 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09754 2 2S 0.00000 0.00000 0.00000 0.00000 0.23108 3 2PX 0.00000 0.44702 0.50995 0.00000 0.00000 4 2PY 0.44702 0.00000 0.00000 0.50995 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.47322 6 3S 0.00000 0.00000 0.00000 0.00000 1.29915 7 3PX 0.00000 0.27487 0.43352 0.00000 0.00000 8 3PY 0.27487 0.00000 0.00000 0.43352 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.16932 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00673 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00673 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02305 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03069 0.01005 0.00000 0.00000 15 4YZ -0.03069 0.00000 0.00000 0.01005 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09754 17 2S 0.00000 0.00000 0.00000 0.00000 -0.23108 18 2PX 0.00000 0.44702 -0.50995 0.00000 0.00000 19 2PY 0.44702 0.00000 0.00000 -0.50995 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.47322 21 3S 0.00000 0.00000 0.00000 0.00000 -1.29915 22 3PX 0.00000 0.27487 -0.43352 0.00000 0.00000 23 3PY 0.27487 0.00000 0.00000 -0.43352 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.16932 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00673 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00673 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02305 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03069 0.01005 0.00000 0.00000 30 4YZ 0.03069 0.00000 0.00000 0.01005 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.61464 0.62392 0.63302 0.63302 0.67212 1 1 N 1S 0.00822 0.00416 0.00000 0.00000 0.02643 2 2S -0.17538 -0.85616 0.00000 0.00000 0.17038 3 2PX 0.00000 0.00000 0.00000 0.68580 0.00000 4 2PY 0.00000 0.00000 0.68580 0.00000 0.00000 5 2PZ -0.65031 -0.16985 0.00000 0.00000 -0.56173 6 3S -0.71615 1.12121 0.00000 0.00000 -0.00556 7 3PX 0.00000 0.00000 0.00000 -0.63736 0.00000 8 3PY 0.00000 0.00000 -0.63736 0.00000 0.00000 9 3PZ 1.33523 0.12089 0.00000 0.00000 0.82839 10 4XX -0.01811 -0.15102 0.00000 0.00000 -0.01921 11 4YY -0.01811 -0.15102 0.00000 0.00000 -0.01921 12 4ZZ -0.18950 -0.22963 0.00000 0.00000 0.16533 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.05108 0.00000 15 4YZ 0.00000 0.00000 -0.05108 0.00000 0.00000 16 2 N 1S -0.00822 0.00416 0.00000 0.00000 0.02643 17 2S 0.17538 -0.85616 0.00000 0.00000 0.17038 18 2PX 0.00000 0.00000 0.00000 0.68580 0.00000 19 2PY 0.00000 0.00000 0.68580 0.00000 0.00000 20 2PZ -0.65031 0.16985 0.00000 0.00000 0.56173 21 3S 0.71615 1.12121 0.00000 0.00000 -0.00556 22 3PX 0.00000 0.00000 0.00000 -0.63736 0.00000 23 3PY 0.00000 0.00000 -0.63736 0.00000 0.00000 24 3PZ 1.33523 -0.12089 0.00000 0.00000 -0.82839 25 4XX 0.01811 -0.15102 0.00000 0.00000 -0.01921 26 4YY 0.01811 -0.15102 0.00000 0.00000 -0.01921 27 4ZZ 0.18950 -0.22963 0.00000 0.00000 0.16533 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.05108 0.00000 30 4YZ 0.00000 0.00000 0.05108 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.72408 0.72408 1.08302 1.41075 1.41075 1 1 N 1S 0.00000 0.00000 -0.04579 0.00000 0.00000 2 2S 0.00000 0.00000 -1.16844 0.00000 0.00000 3 2PX 0.00000 -0.66814 0.00000 0.12130 0.00000 4 2PY -0.66814 0.00000 0.00000 0.00000 0.12130 5 2PZ 0.00000 0.00000 0.17732 0.00000 0.00000 6 3S 0.00000 0.00000 4.21561 0.00000 0.00000 7 3PX 0.00000 1.06695 0.00000 0.02139 0.00000 8 3PY 1.06695 0.00000 0.00000 0.00000 0.02139 9 3PZ 0.00000 0.00000 -2.10146 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.18431 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.18431 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.16901 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00626 0.00000 0.62277 0.00000 15 4YZ 0.00626 0.00000 0.00000 0.00000 0.62277 16 2 N 1S 0.00000 0.00000 0.04579 0.00000 0.00000 17 2S 0.00000 0.00000 1.16844 0.00000 0.00000 18 2PX 0.00000 0.66814 0.00000 0.12130 0.00000 19 2PY 0.66814 0.00000 0.00000 0.00000 0.12130 20 2PZ 0.00000 0.00000 0.17732 0.00000 0.00000 21 3S 0.00000 0.00000 -4.21561 0.00000 0.00000 22 3PX 0.00000 -1.06695 0.00000 0.02139 0.00000 23 3PY -1.06695 0.00000 0.00000 0.00000 0.02139 24 3PZ 0.00000 0.00000 -2.10146 0.00000 0.00000 25 4XX 0.00000 0.00000 0.18431 0.00000 0.00000 26 4YY 0.00000 0.00000 0.18431 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.16901 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00626 0.00000 -0.62277 0.00000 30 4YZ 0.00626 0.00000 0.00000 0.00000 -0.62277 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53593 1.53593 1.81088 1.81088 2.06566 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01769 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36961 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 0.00000 0.00000 0.00000 0.38103 6 3S 0.00000 0.00000 0.00000 0.00000 0.29317 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 0.00000 0.00000 0.00000 -0.36894 10 4XX 0.59167 0.00000 0.63542 0.00000 -0.43362 11 4YY -0.59167 0.00000 -0.63542 0.00000 -0.43362 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59233 13 4XY 0.00000 0.68320 0.00000 0.73372 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 0.00000 0.00000 0.00000 -0.01769 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36961 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 0.00000 0.00000 0.00000 0.00000 -0.38103 21 3S 0.00000 0.00000 0.00000 0.00000 0.29317 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 0.00000 0.00000 0.00000 0.00000 0.36894 25 4XX 0.59167 0.00000 -0.63542 0.00000 -0.43362 26 4YY -0.59167 0.00000 0.63542 0.00000 -0.43362 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59233 28 4XY 0.00000 0.68320 0.00000 -0.73372 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.33080 2.33080 2.64372 3.20445 3.49861 1 1 N 1S 0.00000 0.00000 -0.07606 -0.28649 -0.31081 2 2S 0.00000 0.00000 -0.25181 1.06762 0.84203 3 2PX 0.00000 -0.00776 0.00000 0.00000 0.00000 4 2PY -0.00776 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.43600 -0.04278 0.24382 6 3S 0.00000 0.00000 2.69784 0.92817 2.36422 7 3PX 0.00000 -0.34623 0.00000 0.00000 0.00000 8 3PY -0.34623 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.65061 -0.05215 -0.62684 10 4XX 0.00000 0.00000 -0.57176 -0.94748 -1.00985 11 4YY 0.00000 0.00000 -0.57176 -0.94748 -1.00985 12 4ZZ 0.00000 0.00000 1.14223 -0.82553 -1.21448 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.89581 0.00000 0.00000 0.00000 15 4YZ 0.89581 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.07606 -0.28649 0.31081 17 2S 0.00000 0.00000 0.25181 1.06762 -0.84203 18 2PX 0.00000 0.00776 0.00000 0.00000 0.00000 19 2PY 0.00776 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.43600 0.04278 0.24382 21 3S 0.00000 0.00000 -2.69784 0.92817 -2.36422 22 3PX 0.00000 0.34623 0.00000 0.00000 0.00000 23 3PY 0.34623 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.65061 0.05215 -0.62684 25 4XX 0.00000 0.00000 0.57176 -0.94748 1.00985 26 4YY 0.00000 0.00000 0.57176 -0.94748 1.00985 27 4ZZ 0.00000 0.00000 -1.14223 -0.82553 1.21448 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.89581 0.00000 0.00000 0.00000 30 4YZ 0.89581 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07660 2 2S -0.16943 0.53727 3 2PX 0.00000 0.00000 0.39966 4 2PY 0.00000 0.00000 0.00000 0.39966 5 2PZ -0.05148 0.08953 0.00000 0.00000 0.53982 6 3S -0.26651 0.61075 0.00000 0.00000 0.32978 7 3PX 0.00000 0.00000 0.24574 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24574 0.00000 9 3PZ -0.02425 0.04446 0.00000 0.00000 0.23358 10 4XX -0.01114 -0.01048 0.00000 0.00000 0.00289 11 4YY -0.01114 -0.01048 0.00000 0.00000 0.00289 12 4ZZ -0.00919 -0.01239 0.00000 0.00000 -0.04223 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02744 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02744 0.00000 16 2 N 1S 0.00039 0.00444 0.00000 0.00000 0.04588 17 2S 0.00444 -0.01784 0.00000 0.00000 -0.13023 18 2PX 0.00000 0.00000 0.39966 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.39966 0.00000 20 2PZ -0.04588 0.13023 0.00000 0.00000 -0.45242 21 3S 0.05377 -0.14477 0.00000 0.00000 0.02951 22 3PX 0.00000 0.00000 0.24574 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24574 0.00000 24 3PZ 0.00187 0.00570 0.00000 0.00000 -0.21363 25 4XX 0.00193 -0.00392 0.00000 0.00000 0.00527 26 4YY 0.00193 -0.00392 0.00000 0.00000 0.00527 27 4ZZ -0.01158 0.02669 0.00000 0.00000 -0.02690 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02744 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02744 0.00000 6 7 8 9 10 6 3S 0.80488 7 3PX 0.00000 0.15110 8 3PY 0.00000 0.00000 0.15110 9 3PZ 0.14182 0.00000 0.00000 0.10621 10 4XX -0.00901 0.00000 0.00000 0.00081 0.00037 11 4YY -0.00901 0.00000 0.00000 0.00081 0.00037 12 4ZZ -0.03333 0.00000 0.00000 -0.01667 -0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01687 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01687 0.00000 0.00000 16 2 N 1S 0.05377 0.00000 0.00000 -0.00187 0.00193 17 2S -0.14477 0.00000 0.00000 -0.00570 -0.00392 18 2PX 0.00000 0.24574 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24574 0.00000 0.00000 20 2PZ -0.02951 0.00000 0.00000 -0.21363 -0.00527 21 3S -0.22684 0.00000 0.00000 0.07327 -0.00071 22 3PX 0.00000 0.15110 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.15110 0.00000 0.00000 24 3PZ -0.07327 0.00000 0.00000 -0.10166 -0.00135 25 4XX -0.00071 0.00000 0.00000 0.00135 0.00018 26 4YY -0.00071 0.00000 0.00000 0.00135 0.00018 27 4ZZ 0.01944 0.00000 0.00000 -0.01317 -0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01687 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01687 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00011 0.00401 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00188 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 16 2 N 1S 0.00193 -0.01158 0.00000 0.00000 0.00000 17 2S -0.00392 0.02669 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02744 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02744 20 2PZ -0.00527 0.02690 0.00000 0.00000 0.00000 21 3S -0.00071 0.01944 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01687 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01687 24 3PZ -0.00135 0.01317 0.00000 0.00000 0.00000 25 4XX 0.00018 -0.00065 0.00000 0.00000 0.00000 26 4YY 0.00018 -0.00065 0.00000 0.00000 0.00000 27 4ZZ -0.00065 0.00121 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 -0.00188 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00188 16 17 18 19 20 16 2 N 1S 2.07660 17 2S -0.16943 0.53727 18 2PX 0.00000 0.00000 0.39966 19 2PY 0.00000 0.00000 0.00000 0.39966 20 2PZ 0.05148 -0.08953 0.00000 0.00000 0.53982 21 3S -0.26651 0.61075 0.00000 0.00000 -0.32978 22 3PX 0.00000 0.00000 0.24574 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24574 0.00000 24 3PZ 0.02425 -0.04446 0.00000 0.00000 0.23358 25 4XX -0.01114 -0.01048 0.00000 0.00000 -0.00289 26 4YY -0.01114 -0.01048 0.00000 0.00000 -0.00289 27 4ZZ -0.00919 -0.01239 0.00000 0.00000 0.04223 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02744 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02744 0.00000 21 22 23 24 25 21 3S 0.80488 22 3PX 0.00000 0.15110 23 3PY 0.00000 0.00000 0.15110 24 3PZ -0.14182 0.00000 0.00000 0.10621 25 4XX -0.00901 0.00000 0.00000 -0.00081 0.00037 26 4YY -0.00901 0.00000 0.00000 -0.00081 0.00037 27 4ZZ -0.03333 0.00000 0.00000 0.01667 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01687 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01687 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00037 27 4ZZ -0.00011 0.00401 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00188 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07660 2 2S -0.03765 0.53727 3 2PX 0.00000 0.00000 0.39966 4 2PY 0.00000 0.00000 0.00000 0.39966 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53982 6 3S -0.04580 0.47364 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12761 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12761 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12130 10 4XX -0.00056 -0.00666 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00666 0.00000 0.00000 0.00000 12 4ZZ -0.00046 -0.00788 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 0.00002 0.00000 0.00000 -0.00058 17 2S 0.00002 -0.00172 0.00000 0.00000 0.01986 18 2PX 0.00000 0.00000 0.01946 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01946 0.00000 20 2PZ -0.00058 0.01986 0.00000 0.00000 0.09797 21 3S 0.00238 -0.03815 0.00000 0.00000 -0.00590 22 3PX 0.00000 0.00000 0.04155 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04155 0.00000 24 3PZ 0.00019 0.00275 0.00000 0.00000 0.04479 25 4XX 0.00000 -0.00019 0.00000 0.00000 -0.00040 26 4YY 0.00000 -0.00019 0.00000 0.00000 -0.00040 27 4ZZ -0.00042 0.00753 0.00000 0.00000 0.00949 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00378 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00378 0.00000 6 7 8 9 10 6 3S 0.80488 7 3PX 0.00000 0.15110 8 3PY 0.00000 0.00000 0.15110 9 3PZ 0.00000 0.00000 0.00000 0.10621 10 4XX -0.00604 0.00000 0.00000 0.00000 0.00037 11 4YY -0.00604 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02234 0.00000 0.00000 0.00000 -0.00004 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 0.00238 0.00000 0.00000 0.00019 0.00000 17 2S -0.03815 0.00000 0.00000 0.00275 -0.00019 18 2PX 0.00000 0.04155 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04155 0.00000 0.00000 20 2PZ -0.00590 0.00000 0.00000 0.04479 -0.00040 21 3S -0.11262 0.00000 0.00000 -0.04305 -0.00016 22 3PX 0.00000 0.07502 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07502 0.00000 0.00000 24 3PZ -0.04305 0.00000 0.00000 0.02021 -0.00056 25 4XX -0.00016 0.00000 0.00000 -0.00056 0.00001 26 4YY -0.00016 0.00000 0.00000 -0.00056 0.00000 27 4ZZ 0.00683 0.00000 0.00000 0.00577 -0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00321 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00321 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00004 0.00401 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00188 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 16 2 N 1S 0.00000 -0.00042 0.00000 0.00000 0.00000 17 2S -0.00019 0.00753 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00378 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00378 20 2PZ -0.00040 0.00949 0.00000 0.00000 0.00000 21 3S -0.00016 0.00683 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00321 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00321 24 3PZ -0.00056 0.00577 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00010 0.00000 0.00000 0.00000 27 4ZZ -0.00010 0.00059 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 0.00057 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 17 18 19 20 16 2 N 1S 2.07660 17 2S -0.03765 0.53727 18 2PX 0.00000 0.00000 0.39966 19 2PY 0.00000 0.00000 0.00000 0.39966 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53982 21 3S -0.04580 0.47364 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12761 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12761 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12130 25 4XX -0.00056 -0.00666 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00666 0.00000 0.00000 0.00000 27 4ZZ -0.00046 -0.00788 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 0.80488 22 3PX 0.00000 0.15110 23 3PY 0.00000 0.00000 0.15110 24 3PZ 0.00000 0.00000 0.00000 0.10621 25 4XX -0.00604 0.00000 0.00000 0.00000 0.00037 26 4YY -0.00604 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02234 0.00000 0.00000 0.00000 -0.00004 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 0.00037 27 4ZZ -0.00004 0.00401 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00188 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 Gross orbital populations: 1 1 1 N 1S 1.99316 2 2S 0.94195 3 2PX 0.59206 4 2PY 0.59206 5 2PZ 0.82594 6 3S 1.00748 7 3PX 0.39850 8 3PY 0.39850 9 3PZ 0.25705 10 4XX -0.01421 11 4YY -0.01421 12 4ZZ 0.00284 13 4XY 0.00000 14 4XZ 0.00945 15 4YZ 0.00945 16 2 N 1S 1.99316 17 2S 0.94195 18 2PX 0.59206 19 2PY 0.59206 20 2PZ 0.82594 21 3S 1.00748 22 3PX 0.39850 23 3PY 0.39850 24 3PZ 0.25705 25 4XX -0.01421 26 4YY -0.01421 27 4ZZ 0.00284 28 4XY 0.00000 29 4XZ 0.00945 30 4YZ 0.00945 Condensed to atoms (all electrons): 1 2 1 N 6.593913 0.406087 2 N 0.406087 6.593913 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 47.5945 Charge= 0.0000 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= -10.6649 YY= -10.6649 ZZ= -11.5925 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3092 YY= 0.3092 ZZ= -0.6184 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= -8.9523 YYYY= -8.9523 ZZZZ= -40.9402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9841 XXZZ= -7.9413 YYZZ= -7.9413 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.906594354479D+01 E-N=-2.931594297641D+02 KE= 1.076217266038D+02 Symmetry AG KE= 5.223727472413D+01 Symmetry B1G KE= 6.030456547103D-35 Symmetry B2G KE= 7.277699545872D-33 Symmetry B3G KE= 1.098838365177D-32 Symmetry AU KE= 1.755942231682D-34 Symmetry B1U KE= 4.887501826898D+01 Symmetry B2U KE= 3.254716805321D+00 Symmetry B3U KE= 3.254716805321D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.494755 21.973292 2 (SGU)--O -14.494444 21.975899 3 (SGG)--O -0.985639 2.148463 4 (SGU)--O -0.616958 2.461610 5 (SGG)--O -0.414558 1.996882 6 (PIU)--O -0.397859 1.627358 7 (PIU)--O -0.397859 1.627358 8 (PIG)--V -0.118456 2.089321 9 (PIG)--V -0.118456 2.089321 10 (SGU)--V 0.213047 2.758444 11 (SGU)--V 0.614642 2.646402 12 (SGG)--V 0.623925 1.829590 13 (PIU)--V 0.633017 2.617099 14 (PIU)--V 0.633017 2.617099 15 (SGG)--V 0.672121 2.018590 16 (PIG)--V 0.724083 2.551022 17 (PIG)--V 0.724083 2.551022 18 (SGU)--V 1.083022 2.131657 19 (PIU)--V 1.410748 2.633785 20 (PIU)--V 1.410748 2.633785 21 (DLTG)--V 1.535931 2.659481 22 (DLTG)--V 1.535931 2.659481 23 (DLTU)--V 1.810881 2.962068 24 (DLTU)--V 1.810881 2.962068 25 (SGG)--V 2.065662 3.667709 26 (PIG)--V 2.330803 3.568990 27 (PIG)--V 2.330803 3.568990 28 (SGU)--V 2.643721 4.416225 29 (SGG)--V 3.204453 8.884656 30 (SGU)--V 3.498612 9.123123 Total kinetic energy from orbitals= 1.076217266038D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.37116 2 N 1 S Val( 2S) 1.78143 -0.75341 3 N 1 S Ryd( 3S) 0.01117 0.86973 4 N 1 S Ryd( 4S) 0.00000 3.29601 5 N 1 px Val( 2p) 0.99737 -0.25172 6 N 1 px Ryd( 3p) 0.00022 0.67707 7 N 1 py Val( 2p) 0.99737 -0.25172 8 N 1 py Ryd( 3p) 0.00022 0.67707 9 N 1 pz Val( 2p) 1.20283 -0.22534 10 N 1 pz Ryd( 3p) 0.00294 0.67301 11 N 1 dxy Ryd( 3d) 0.00000 1.67341 12 N 1 dxz Ryd( 3d) 0.00241 1.86581 13 N 1 dyz Ryd( 3d) 0.00241 1.86581 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67341 15 N 1 dz2 Ryd( 3d) 0.00173 2.31758 16 N 2 S Cor( 1S) 1.99989 -14.37116 17 N 2 S Val( 2S) 1.78143 -0.75341 18 N 2 S Ryd( 3S) 0.01117 0.86973 19 N 2 S Ryd( 4S) 0.00000 3.29601 20 N 2 px Val( 2p) 0.99737 -0.25172 21 N 2 px Ryd( 3p) 0.00022 0.67707 22 N 2 py Val( 2p) 0.99737 -0.25172 23 N 2 py Ryd( 3p) 0.00022 0.67707 24 N 2 pz Val( 2p) 1.20283 -0.22534 25 N 2 pz Ryd( 3p) 0.00294 0.67301 26 N 2 dxy Ryd( 3d) 0.00000 1.67341 27 N 2 dxz Ryd( 3d) 0.00241 1.86581 28 N 2 dyz Ryd( 3d) 0.00241 1.86581 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67341 30 N 2 dz2 Ryd( 3d) 0.00173 2.31758 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99989 4.97901 0.02110 7.00000 N 2 0.00000 1.99989 4.97901 0.02110 7.00000 ======================================================================= * Total * 0.00000 3.99978 9.95801 0.04221 14.00000 Natural Population -------------------------------------------------------- Core 3.99978 ( 99.9945% of 4) Valence 9.95801 ( 99.5801% of 10) Natural Minimal Basis 13.95779 ( 99.6985% of 14) Natural Rydberg Basis 0.04221 ( 0.3015% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.78)2p( 3.20)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.78)2p( 3.20)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99732 0.00268 2 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99978 ( 99.995% of 4) Valence Lewis 9.99753 ( 99.975% of 10) ================== ============================ Total Lewis 13.99732 ( 99.981% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00268 ( 0.019% of 14) ================== ============================ Total non-Lewis 0.00268 ( 0.019% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 22.49%)p 3.44( 77.36%)d 0.01( 0.15%) 0.0000 -0.4638 0.0986 0.0001 0.0000 0.0000 0.0000 0.0000 0.8786 0.0407 0.0000 0.0000 0.0000 0.0000 -0.0393 ( 50.00%) 0.7071* N 2 s( 22.49%)p 3.44( 77.36%)d 0.01( 0.15%) 0.0000 -0.4638 0.0986 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8786 -0.0407 0.0000 0.0000 0.0000 0.0000 -0.0393 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0491 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0149 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0491 0.0000 0.0000 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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 5. (1.99989) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 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 6. (1.99877) LP ( 1) N 1 s( 78.43%)p 0.27( 21.56%)d 0.00( 0.01%) -0.0001 0.8852 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.4643 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0093 7. (1.99877) LP ( 1) N 2 s( 78.43%)p 0.27( 21.56%)d 0.00( 0.01%) -0.0001 0.8852 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4643 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0093 8. (0.00133) RY*( 1) N 1 s( 8.39%)p10.88( 91.28%)d 0.04( 0.33%) 0.0000 0.0297 0.2874 -0.0200 0.0000 0.0000 0.0000 0.0000 -0.0582 0.9536 0.0000 0.0000 0.0000 0.0000 0.0578 9. (0.00001) RY*( 2) N 1 s( 2.33%)p 0.21( 0.49%)d41.71( 97.18%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 90.70%)p 0.10( 9.30%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 97.66%)p 0.00( 0.01%)d 0.02( 2.32%) 18. (0.00133) RY*( 1) N 2 s( 8.39%)p10.88( 91.28%)d 0.04( 0.33%) 0.0000 0.0297 0.2874 -0.0200 0.0000 0.0000 0.0000 0.0000 0.0582 -0.9536 0.0000 0.0000 0.0000 0.0000 0.0578 19. (0.00001) RY*( 2) N 2 s( 2.33%)p 0.21( 0.49%)d41.71( 97.18%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 90.70%)p 0.10( 9.30%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 97.66%)p 0.00( 0.01%)d 0.02( 2.32%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 22.49%)p 3.44( 77.36%)d 0.01( 0.15%) ( 50.00%) -0.7071* N 2 s( 22.49%)p 3.44( 77.36%)d 0.01( 0.15%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 1.40 15.10 0.130 5. CR ( 1) N 2 / 8. RY*( 1) N 1 1.40 15.10 0.130 6. LP ( 1) N 1 / 18. RY*( 1) N 2 1.62 1.42 0.043 7. LP ( 1) N 2 / 8. RY*( 1) N 1 1.62 1.42 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.86206 2. BD ( 2) N 1 - N 2 2.00000 -0.39786 3. BD ( 3) N 1 - N 2 2.00000 -0.39786 4. CR ( 1) N 1 1.99989 -14.37135 18(v) 5. CR ( 1) N 2 1.99989 -14.37135 8(v) 6. LP ( 1) N 1 1.99877 -0.69873 18(v) 7. LP ( 1) N 2 1.99877 -0.69873 8(v) 8. RY*( 1) N 1 0.00133 0.72593 9. RY*( 2) N 1 0.00001 2.33168 10. RY*( 3) N 1 0.00000 0.67829 11. RY*( 4) N 1 0.00000 0.67829 12. RY*( 5) N 1 0.00000 0.81873 13. RY*( 6) N 1 0.00000 1.67341 14. RY*( 7) N 1 0.00000 1.86380 15. RY*( 8) N 1 0.00000 1.86380 16. RY*( 9) N 1 0.00000 1.67341 17. RY*( 10) N 1 0.00000 3.25827 18. RY*( 1) N 2 0.00133 0.72593 19. RY*( 2) N 2 0.00001 2.33168 20. RY*( 3) N 2 0.00000 0.67829 21. RY*( 4) N 2 0.00000 0.67829 22. RY*( 5) N 2 0.00000 0.81873 23. RY*( 6) N 2 0.00000 1.67341 24. RY*( 7) N 2 0.00000 1.86380 25. RY*( 8) N 2 0.00000 1.86380 26. RY*( 9) N 2 0.00000 1.67341 27. RY*( 10) N 2 0.00000 3.25827 28. BD*( 1) N 1 - N 2 0.00000 0.34585 29. BD*( 2) N 1 - N 2 0.00000 -0.10400 30. BD*( 3) N 1 - N 2 0.00000 -0.10400 ------------------------------- Total Lewis 13.99732 ( 99.9808%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00268 ( 0.0192%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.321846918 0.000000000 0.000000000 2 7 0.321846918 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.321846918 RMS 0.185818405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.321846918 RMS 0.321846918 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.52948 ITU= 0 Eigenvalues --- 0.52948 RFO step: Lambda=-1.52001461D-01 EMin= 5.29475134D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57003 -0.32185 0.00000 -0.30000 -0.30000 2.27003 Item Value Threshold Converged? Maximum Force 0.321847 0.000450 NO RMS Force 0.321847 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.272769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.517447 0.591054 0.000000 2 7 0 -4.718694 0.591054 0.000000 --------------------------------------------------------------------- Stoichiometry N2 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 0.600623 2 7 0 0.000000 0.000000 -0.600623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.0217974 50.0217974 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.5856411964 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= 9.32D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\2kkz16_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.503174632 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0136 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.206446751 0.000000000 0.000000000 2 7 0.206446751 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.206446751 RMS 0.119192087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.206446751 RMS 0.206446751 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.40D-02 DEPred=-7.27D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.38467 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.38467 RFO step: Lambda= 0.00000000D+00 EMin= 3.84667224D-01 Quartic linear search produced a step of 0.63853. Iteration 1 RMS(Cart)= 0.13545368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.86D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27003 -0.20645 -0.19156 0.00000 -0.19156 2.07847 Item Value Threshold Converged? Maximum Force 0.206447 0.000450 NO RMS Force 0.206447 0.000300 NO Maximum Displacement 0.095780 0.001800 NO RMS Displacement 0.135454 0.001200 NO Predicted change in Energy=-3.248927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.568132 0.591054 0.000000 2 7 0 -4.668009 0.591054 0.000000 --------------------------------------------------------------------- Stoichiometry N2 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 0.549939 2 7 0 0.000000 0.000000 -0.549939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.6671413 59.6671413 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5750663075 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= 6.19D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\2kkz16_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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) = -109.524037224 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.017337956 0.000000000 0.000000000 2 7 -0.017337956 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017337956 RMS 0.010010073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017337956 RMS 0.017337956 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.09D-02 DEPred=-3.25D-02 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7468D-01 Trust test= 6.42D-01 RLast= 1.92D-01 DXMaxT set to 5.75D-01 The second derivative matrix: R1 R1 1.16822 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.16822 RFO step: Lambda= 0.00000000D+00 EMin= 1.16821991D+00 Quartic linear search produced a step of -0.05597. Iteration 1 RMS(Cart)= 0.00758115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.28D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07847 0.01734 0.01072 0.00000 0.01072 2.08919 Item Value Threshold Converged? Maximum Force 0.017338 0.000450 NO RMS Force 0.017338 0.000300 NO Maximum Displacement 0.005361 0.001800 NO RMS Displacement 0.007581 0.001200 NO Predicted change in Energy=-1.187445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.565295 0.591054 0.000000 2 7 0 -4.670846 0.591054 0.000000 --------------------------------------------------------------------- Stoichiometry N2 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 0.552775 2 7 0 0.000000 0.000000 -0.552775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0563090 59.0563090 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4540829775 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= 6.34D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\2kkz16_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128668 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000161692 0.000000000 0.000000000 2 7 0.000161692 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161692 RMS 0.000093353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161692 RMS 0.000161692 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.14D-05 DEPred=-1.19D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 9.6649D-01 3.2164D-02 Trust test= 7.70D-01 RLast= 1.07D-02 DXMaxT set to 5.75D-01 The second derivative matrix: R1 R1 1.63222 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.63222 RFO step: Lambda= 0.00000000D+00 EMin= 1.63222142D+00 Quartic linear search produced a step of -0.00943. Iteration 1 RMS(Cart)= 0.00007148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08919 -0.00016 -0.00010 0.00000 -0.00010 2.08909 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-8.005486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.565295 0.591054 0.000000 2 7 0 -4.670846 0.591054 0.000000 --------------------------------------------------------------------- Stoichiometry N2 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 0.552775 2 7 0 0.000000 0.000000 -0.552775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0563090 59.0563090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41364 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75115 0.75115 0.78514 Alpha virt. eigenvalues -- 1.23886 1.44993 1.44993 1.54795 1.54795 Alpha virt. eigenvalues -- 1.93898 1.93898 2.40429 2.59364 2.59364 Alpha virt. eigenvalues -- 2.81663 3.28939 3.58814 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22969 0.21417 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 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 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22969 0.21417 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 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 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41364 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12337 6 3S 0.00000 0.34074 0.00000 0.00000 3.85232 7 3PX 0.23423 0.00000 0.55951 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55951 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58328 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04681 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12337 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85232 22 3PX 0.23423 0.00000 -0.55951 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55951 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58328 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04681 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45997 0.00000 0.00000 -0.73276 0.00000 3 2PX 0.00000 0.63286 0.00000 0.00000 -0.68547 4 2PY 0.00000 0.00000 0.63286 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31163 0.00000 0.00000 1.03739 0.00000 7 3PX 0.00000 -0.62768 0.00000 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0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04692 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78514 1.23886 1.44993 1.44993 1 1 N 1S 0.00000 -0.06536 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24418 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72860 0.28303 0.00000 0.00000 6 3S 0.00000 1.24174 6.89645 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21679 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01618 -3.12431 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23157 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23157 0.00000 -0.56506 12 4ZZ 0.00000 -0.31291 0.01054 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04692 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06536 0.02257 0.00000 0.00000 17 2S 0.00000 0.24418 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72860 0.28303 0.00000 0.00000 21 3S 0.00000 -1.24174 -6.89645 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21679 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01618 -3.12431 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23157 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23157 0.00000 -0.56506 27 4ZZ 0.00000 0.31291 -0.01054 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04692 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54795 1.54795 1.93898 1.93898 2.40429 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12545 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26227 0.00000 0.00000 0.00000 4 2PY 0.26227 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61854 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45427 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 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 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 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 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 21 3S -0.04368 0.43438 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96483 6 3S 0.98352 7 3PX 0.34578 8 3PY 0.34578 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96483 21 3S 0.98352 22 3PX 0.34578 23 3PY 0.34578 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450417 0.549583 2 N 0.549583 6.450417 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8486 Charge= 0.0000 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0690 YYZZ= -6.0690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345408297745D+01 E-N=-3.026321961979D+02 KE= 1.084737677160D+02 Symmetry AG KE= 5.302663688404D+01 Symmetry B1G KE= 1.382717031169D-34 Symmetry B2G KE= 5.242607323720D-32 Symmetry B3G KE= 3.618757880726D-32 Symmetry AU KE= 4.500539643088D-34 Symmetry B1U KE= 4.865768095150D+01 Symmetry B2U KE= 3.394724940219D+00 Symmetry B3U KE= 3.394724940219D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446777 21.954608 2 (SGU)--O -14.445131 21.970867 3 (SGG)--O -1.123803 2.539789 4 (SGU)--O -0.553437 2.357974 5 (PIU)--O -0.462383 1.697362 6 (PIU)--O -0.462383 1.697362 7 (SGG)--O -0.426873 2.018921 8 (PIG)--V -0.024145 2.078657 9 (PIG)--V -0.024145 2.078657 10 (SGU)--V 0.413637 1.621780 11 (SGG)--V 0.591065 1.502024 12 (PIU)--V 0.605910 2.341518 13 (PIU)--V 0.605910 2.341518 14 (SGG)--V 0.640050 2.074510 15 (PIG)--V 0.751145 2.680733 16 (PIG)--V 0.751145 2.680733 17 (SGU)--V 0.785139 3.559798 18 (SGU)--V 1.238857 2.872578 19 (DLTG)--V 1.449928 2.592495 20 (DLTG)--V 1.449928 2.592495 21 (PIU)--V 1.547955 2.994305 22 (PIU)--V 1.547955 2.994305 23 (DLTU)--V 1.938981 3.095227 24 (DLTU)--V 1.938981 3.095227 25 (SGG)--V 2.404293 4.077888 26 (PIG)--V 2.593642 3.925183 27 (PIG)--V 2.593642 3.925183 28 (SGU)--V 2.816630 5.872291 29 (SGG)--V 3.289388 8.512976 30 (SGU)--V 3.588136 9.618670 Total kinetic energy from orbitals= 1.084737677160D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23059 2 N 1 S Val( 2S) 1.62485 -0.66457 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37465 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34164 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05433 13 N 1 dyz Ryd( 3d) 0.00455 2.05433 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55312 16 N 2 S Cor( 1S) 1.99975 -14.23059 17 N 2 S Val( 2S) 1.62485 -0.66457 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37465 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34164 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05433 28 N 2 dyz Ryd( 3d) 0.00455 2.05433 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55312 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24051 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23128 18(v) 5. CR ( 1) N 2 1.99975 -14.23128 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73200 9. RY*( 2) N 1 0.00004 1.44200 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05049 15. RY*( 8) N 1 0.00000 2.05049 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91872 18. RY*( 1) N 2 0.00653 0.73200 19. RY*( 2) N 2 0.00004 1.44200 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05049 25. RY*( 8) N 2 0.00000 2.05049 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91872 28. BD*( 1) N 1 - N 2 0.00000 0.89819 29. BD*( 2) N 1 - N 2 0.00000 0.02498 30. BD*( 3) N 1 - N 2 0.00000 0.02498 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RB3LYP|6-31G(d,p)|N2|KKZ16|02-Mar- 2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Optimisation N2||0,1|N,-3.5652949356,0.5910543 ,0.|N,-4.6708458644,0.5910543,0.||Version=EM64W-G09RevD.01|State=1-SGG |HF=-109.5241287|RMSD=2.001e-009|RMSF=9.335e-005|Dipole=0.,0.,0.|Quadr upole=-0.7722186,0.3861093,0.3861093,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 10:03:58 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\2kkz16_N2_optf_pop.chk" --------------- Optimisation N2 --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-3.5652949356,0.5910543,0. N,0,-4.6708458644,0.5910543,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.565295 0.591054 0.000000 2 7 0 -4.670846 0.591054 0.000000 --------------------------------------------------------------------- Stoichiometry N2 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 0.552775 2 7 0 0.000000 0.000000 -0.552775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0563090 59.0563090 Standard basis: 6-31G(d,p) (6D, 7F) 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 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4540829775 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= 6.34D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\kkz16\Labs\Computing\Modelling_2\2kkz16_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128668 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.38D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41364 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75115 0.75115 0.78514 Alpha virt. eigenvalues -- 1.23886 1.44993 1.44993 1.54795 1.54795 Alpha virt. eigenvalues -- 1.93898 1.93898 2.40429 2.59364 2.59364 Alpha virt. eigenvalues -- 2.81663 3.28939 3.58814 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12380 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22969 0.21417 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23423 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22969 0.21417 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23423 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41364 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12337 6 3S 0.00000 0.34074 0.00000 0.00000 3.85232 7 3PX 0.00000 0.00000 0.55951 0.00000 0.00000 8 3PY 0.23423 0.00000 0.00000 0.55951 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58328 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04681 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12337 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85232 22 3PX 0.00000 0.00000 -0.55951 0.00000 0.00000 23 3PY 0.23423 0.00000 0.00000 -0.55951 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58328 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04681 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45997 0.00000 0.00000 -0.73276 0.00000 3 2PX 0.00000 0.63286 0.00000 0.00000 -0.68547 4 2PY 0.00000 0.00000 0.63286 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31163 0.00000 0.00000 1.03739 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21679 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89035 0.00000 0.00000 0.38369 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04692 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45997 0.00000 0.00000 -0.73276 0.00000 18 2PX 0.00000 0.63286 0.00000 0.00000 0.68547 19 2PY 0.00000 0.00000 0.63286 0.00000 0.00000 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31163 0.00000 0.00000 1.03739 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21679 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89035 0.00000 0.00000 -0.38369 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15523 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04692 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78514 1.23886 1.44993 1.44993 1 1 N 1S 0.00000 -0.06536 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24418 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72860 0.28303 0.00000 0.00000 6 3S 0.00000 1.24174 6.89645 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21679 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01618 -3.12431 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23157 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23157 0.00000 -0.56506 12 4ZZ 0.00000 -0.31291 0.01054 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04692 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06536 0.02257 0.00000 0.00000 17 2S 0.00000 0.24418 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72860 0.28303 0.00000 0.00000 21 3S 0.00000 -1.24174 -6.89645 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21679 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01618 -3.12431 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23157 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23157 0.00000 -0.56506 27 4ZZ 0.00000 0.31291 -0.01054 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04692 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54795 1.54795 1.93898 1.93898 2.40429 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12545 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26227 0.00000 0.00000 0.00000 4 2PY 0.26227 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33728 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52840 7 3PX 0.00000 -0.05545 0.00000 0.00000 0.00000 8 3PY -0.05545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56333 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66673 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66673 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77826 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12545 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.00000 0.26227 0.00000 0.00000 0.00000 19 2PY 0.26227 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33728 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52840 22 3PX 0.00000 -0.05545 0.00000 0.00000 0.00000 23 3PY -0.05545 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56333 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66673 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66673 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77826 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59364 2.59364 2.81663 3.28939 3.58814 1 1 N 1S 0.00000 0.00000 0.00111 -0.24614 -0.35226 2 2S 0.00000 0.00000 0.43772 1.27460 0.54805 3 2PX -0.23449 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23449 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08727 -0.13974 0.41622 6 3S 0.00000 0.00000 3.22486 0.81716 3.95462 7 3PX -0.48345 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48345 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05298 -1.23967 10 4XX 0.00000 0.00000 -0.49822 -0.79690 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79690 -1.08153 12 4ZZ 0.00000 0.00000 1.34847 -1.09199 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10793 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10793 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00111 -0.24614 0.35226 17 2S 0.00000 0.00000 -0.43772 1.27460 -0.54805 18 2PX 0.23449 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23449 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08727 0.13974 0.41622 21 3S 0.00000 0.00000 -3.22486 0.81716 -3.95462 22 3PX 0.48345 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48345 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72699 -0.05298 -1.23967 25 4XX 0.00000 0.00000 0.49822 -0.79690 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79690 1.08153 27 4ZZ 0.00000 0.00000 -1.34847 -1.09199 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10793 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10793 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61854 6 3S -0.25414 0.56012 0.00000 0.00000 0.45427 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05049 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 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 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61854 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45427 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 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 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 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 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 21 3S -0.04368 0.43438 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 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 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 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 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96483 6 3S 0.98352 7 3PX 0.34578 8 3PY 0.34578 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96483 21 3S 0.98352 22 3PX 0.34578 23 3PY 0.34578 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450417 0.549583 2 N 0.549583 6.450417 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8486 Charge= 0.0000 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 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= -8.0065 YYYY= -8.0065 ZZZZ= -30.5690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0690 YYZZ= -6.0690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345408297745D+01 E-N=-3.026321961979D+02 KE= 1.084737677160D+02 Symmetry AG KE= 5.302663688404D+01 Symmetry B1G KE= 1.382717031169D-34 Symmetry B2G KE= 4.832417190536D-32 Symmetry B3G KE= 8.277512723400D-32 Symmetry AU KE= 4.500539643088D-34 Symmetry B1U KE= 4.865768095150D+01 Symmetry B2U KE= 3.394724940219D+00 Symmetry B3U KE= 3.394724940219D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446777 21.954608 2 (SGU)--O -14.445131 21.970867 3 (SGG)--O -1.123803 2.539789 4 (SGU)--O -0.553437 2.357974 5 (PIU)--O -0.462383 1.697362 6 (PIU)--O -0.462383 1.697362 7 (SGG)--O -0.426873 2.018921 8 (PIG)--V -0.024145 2.078657 9 (PIG)--V -0.024145 2.078657 10 (SGU)--V 0.413637 1.621780 11 (SGG)--V 0.591065 1.502024 12 (PIU)--V 0.605910 2.341518 13 (PIU)--V 0.605910 2.341518 14 (SGG)--V 0.640050 2.074510 15 (PIG)--V 0.751145 2.680733 16 (PIG)--V 0.751145 2.680733 17 (SGU)--V 0.785139 3.559798 18 (SGU)--V 1.238857 2.872578 19 (DLTG)--V 1.449928 2.592495 20 (DLTG)--V 1.449928 2.592495 21 (PIU)--V 1.547955 2.994305 22 (PIU)--V 1.547955 2.994305 23 (DLTU)--V 1.938981 3.095227 24 (DLTU)--V 1.938981 3.095227 25 (SGG)--V 2.404293 4.077888 26 (PIG)--V 2.593642 3.925183 27 (PIG)--V 2.593642 3.925183 28 (SGU)--V 2.816630 5.872291 29 (SGG)--V 3.289388 8.512976 30 (SGU)--V 3.588136 9.618670 Total kinetic energy from orbitals= 1.084737677160D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.335 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.345 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23059 2 N 1 S Val( 2S) 1.62485 -0.66457 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37465 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34164 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05433 13 N 1 dyz Ryd( 3d) 0.00455 2.05433 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55312 16 N 2 S Cor( 1S) 1.99975 -14.23059 17 N 2 S Val( 2S) 1.62485 -0.66457 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37465 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34164 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05433 28 N 2 dyz Ryd( 3d) 0.00455 2.05433 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55312 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24051 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23128 18(v) 5. CR ( 1) N 2 1.99975 -14.23128 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73200 9. RY*( 2) N 1 0.00004 1.44200 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05049 15. RY*( 8) N 1 0.00000 2.05049 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91872 18. RY*( 1) N 2 0.00653 0.73200 19. RY*( 2) N 2 0.00004 1.44200 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05049 25. RY*( 8) N 2 0.00000 2.05049 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91872 28. BD*( 1) N 1 - N 2 0.00000 0.89819 29. BD*( 2) N 1 - N 2 0.00000 0.02498 30. BD*( 3) N 1 - N 2 0.00000 0.02498 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0016 -0.0015 17.6883 17.6883 2456.8606 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2456.8606 Red. masses -- 14.0031 Frc consts -- 49.8006 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.55967 30.55967 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83425 Rotational constant (GHZ): 59.056309 Zero-point vibrational energy 14695.3 (Joules/Mol) 3.51226 (Kcal/Mol) Vibrational temperatures: 3534.87 (Kelvin) Zero-point correction= 0.005597 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012853 Sum of electronic and zero-point Energies= -109.518532 Sum of electronic and thermal Energies= -109.516171 Sum of electronic and thermal Enthalpies= -109.515227 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.512 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.816215D+06 5.911804 13.612433 Total V=0 0.306411D+09 8.486305 19.540439 Vib (Bot) 0.266381D-02 -2.574497 -5.927999 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525976D+02 1.720966 3.962671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000161694 0.000000000 0.000000000 2 7 0.000161694 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161694 RMS 0.000093354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161694 RMS 0.000161694 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.59936 ITU= 0 Eigenvalues --- 1.59936 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.10D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08919 -0.00016 0.00000 -0.00010 -0.00010 2.08909 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-8.173524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|N2|KKZ16|02-Mar- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||Optimisation N2||0,1|N,-3.5652949356,0.5910543,0.|N,-4.67084 58644,0.5910543,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52412 87|RMSD=0.000e+000|RMSF=9.335e-005|ZeroPoint=0.0055971|Thermal=0.00795 77|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.|Polar=13.3347862,0.,6.1379535,0.,0.,6.1379535|PG=D*H [C *(N1.N1)]|NImag=0||1.59935865,0.,0.00008290,0.,0.,0.00008290,-1.599358 65,0.,0.,1.59935865,0.,-0.00008290,0.,0.,0.00008290,0.,0.,-0.00008290, 0.,0.,0.00008290||0.00016169,0.,0.,-0.00016169,0.,0.|||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 10:04:05 2017.