Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6556. 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 25-Feb-2019 ****************************************** %chk=H:\1styearlab\Sofia_Patri_744_N2_opt_1.chk 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; -------- N2_opt_1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 N -2.37007 1.20063 -0.36079 N -3.46207 1.20063 -0.36079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 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 -2.370071 1.200633 -0.360792 2 7 0 -3.462071 1.200633 -0.360792 --------------------------------------------------------------------- Stoichiometry N2(3) 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 0.546000 2 7 0 0.000000 0.000000 -0.546000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5310951 60.5310951 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 8 alpha electrons 6 beta electrons nuclear repulsion energy 23.7451311547 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= 5.98D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -109.236982218 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0037 = 0.0000 = 0.0000 = 1.0000 = 2.0044 S= 1.0015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0044, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -14.45071 -14.44895 -1.14346 -0.61083 -0.49725 Alpha occ. eigenvalues -- -0.49101 -0.47481 -0.13928 Alpha virt. eigenvalues -- -0.03802 0.39763 0.57855 0.59602 0.59955 Alpha virt. eigenvalues -- 0.61706 0.72610 0.74183 0.75703 1.24519 Alpha virt. eigenvalues -- 1.44101 1.44272 1.52885 1.53012 1.93001 Alpha virt. eigenvalues -- 1.93228 2.38010 2.56776 2.57041 2.79558 Alpha virt. eigenvalues -- 3.27076 3.57114 Beta occ. eigenvalues -- -14.42841 -14.42681 -1.09537 -0.48942 -0.45178 Beta occ. eigenvalues -- -0.41518 Beta virt. eigenvalues -- -0.30284 -0.00234 0.03466 0.42558 0.60494 Beta virt. eigenvalues -- 0.61213 0.63608 0.66416 0.76014 0.78511 Beta virt. eigenvalues -- 0.84095 1.27313 1.47846 1.47851 1.57601 Beta virt. eigenvalues -- 1.60693 1.98282 1.98292 2.44361 2.61750 Beta virt. eigenvalues -- 2.64817 2.86561 3.31536 3.62536 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.45071 -14.44895 -1.14346 -0.61083 -0.49725 1 1 N 1S 0.70172 0.70185 -0.16288 -0.15060 0.00000 2 2S 0.02569 0.02537 0.35008 0.34140 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.47296 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00086 -0.00155 -0.22668 0.23100 0.00000 6 3S 0.00220 0.00681 0.18752 0.50482 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.21741 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00202 -0.02429 0.06600 0.00000 10 4XX -0.00601 -0.00635 -0.01584 -0.00209 0.00000 11 4YY -0.00616 -0.00659 -0.01533 -0.00677 0.00000 12 4ZZ -0.00600 -0.00477 0.02216 -0.02027 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02683 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70172 -0.70185 -0.16288 0.15060 0.00000 17 2S 0.02569 -0.02537 0.35008 -0.34140 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.47296 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00086 -0.00155 0.22668 0.23100 0.00000 21 3S 0.00220 -0.00681 0.18752 -0.50482 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.21741 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00022 -0.00202 0.02429 0.06600 0.00000 25 4XX -0.00601 0.00635 -0.01584 0.00209 0.00000 26 4YY -0.00616 0.00659 -0.01533 0.00677 0.00000 27 4ZZ -0.00600 0.00477 0.02216 0.02027 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02683 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIU)--O (PIG)--O (PIG)--V (SGU)--V Eigenvalues -- -0.49101 -0.47481 -0.13928 -0.03802 0.39763 1 1 N 1S -0.05768 0.00000 0.00000 0.00000 -0.09947 2 2S 0.11711 0.00000 0.00000 0.00000 0.25126 3 2PX 0.00000 0.00000 0.52808 0.00000 0.00000 4 2PY 0.00000 0.46033 0.00000 0.50504 0.00000 5 2PZ 0.47073 0.00000 0.00000 0.00000 -0.09179 6 3S 0.31522 0.00000 0.00000 0.00000 4.00338 7 3PX 0.00000 0.00000 0.51677 0.00000 0.00000 8 3PY 0.00000 0.22759 0.00000 0.55882 0.00000 9 3PZ 0.18696 0.00000 0.00000 0.00000 -2.64562 10 4XX 0.00451 0.00000 0.00000 0.00000 0.00055 11 4YY 0.00142 0.00000 0.00000 0.00000 -0.00173 12 4ZZ -0.01739 0.00000 0.00000 0.00000 0.04410 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02578 0.00000 0.00000 15 4YZ 0.00000 -0.03330 0.00000 0.02428 0.00000 16 2 N 1S -0.05768 0.00000 0.00000 0.00000 0.09947 17 2S 0.11711 0.00000 0.00000 0.00000 -0.25126 18 2PX 0.00000 0.00000 -0.52808 0.00000 0.00000 19 2PY 0.00000 0.46033 0.00000 -0.50504 0.00000 20 2PZ -0.47073 0.00000 0.00000 0.00000 -0.09179 21 3S 0.31522 0.00000 0.00000 0.00000 -4.00338 22 3PX 0.00000 0.00000 -0.51677 0.00000 0.00000 23 3PY 0.00000 0.22759 0.00000 -0.55882 0.00000 24 3PZ -0.18696 0.00000 0.00000 0.00000 -2.64562 25 4XX 0.00451 0.00000 0.00000 0.00000 -0.00055 26 4YY 0.00142 0.00000 0.00000 0.00000 0.00173 27 4ZZ -0.01739 0.00000 0.00000 0.00000 -0.04410 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02578 0.00000 0.00000 30 4YZ 0.00000 0.03330 0.00000 0.02428 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.57855 0.59602 0.59955 0.61706 0.72610 1 1 N 1S 0.03156 0.00000 0.00000 -0.00031 0.00000 2 2S 0.13439 0.00000 0.00000 -0.84269 0.00000 3 2PX 0.00000 -0.62107 0.00000 0.00000 -0.66663 4 2PY 0.00000 0.00000 -0.62656 0.00000 0.00000 5 2PZ -0.47078 0.00000 0.00000 -0.20627 0.00000 6 3S 0.11137 0.00000 0.00000 1.07706 0.00000 7 3PX 0.00000 0.63198 0.00000 0.00000 1.24791 8 3PY 0.00000 0.00000 0.62832 0.00000 0.00000 9 3PZ 0.97712 0.00000 0.00000 0.01991 0.00000 10 4XX -0.00918 0.00000 0.00000 -0.14951 0.00000 11 4YY -0.01265 0.00000 0.00000 -0.14361 0.00000 12 4ZZ 0.07969 0.00000 0.00000 -0.22698 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.07940 0.00000 0.00000 -0.05027 15 4YZ 0.00000 0.00000 0.08326 0.00000 0.00000 16 2 N 1S 0.03156 0.00000 0.00000 -0.00031 0.00000 17 2S 0.13439 0.00000 0.00000 -0.84269 0.00000 18 2PX 0.00000 -0.62107 0.00000 0.00000 0.66663 19 2PY 0.00000 0.00000 -0.62656 0.00000 0.00000 20 2PZ 0.47078 0.00000 0.00000 0.20627 0.00000 21 3S 0.11137 0.00000 0.00000 1.07706 0.00000 22 3PX 0.00000 0.63198 0.00000 0.00000 -1.24791 23 3PY 0.00000 0.00000 0.62832 0.00000 0.00000 24 3PZ -0.97712 0.00000 0.00000 -0.01991 0.00000 25 4XX -0.00918 0.00000 0.00000 -0.14951 0.00000 26 4YY -0.01265 0.00000 0.00000 -0.14361 0.00000 27 4ZZ 0.07969 0.00000 0.00000 -0.22698 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.07940 0.00000 0.00000 -0.05027 30 4YZ 0.00000 0.00000 -0.08326 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.74183 0.75703 1.24519 1.44101 1.44272 1 1 N 1S 0.00000 -0.07241 -0.01943 0.00000 0.00079 2 2S 0.00000 -0.25014 -1.27430 0.00000 -0.00168 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68362 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.71473 0.28340 0.00000 0.00258 6 3S 0.00000 1.49109 7.08975 0.00000 -0.00651 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.23075 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.11370 -3.19051 0.00000 0.00149 10 4XX 0.00000 -0.00691 -0.23512 0.00000 -0.56096 11 4YY 0.00000 -0.00842 -0.23077 0.00000 0.56548 12 4ZZ 0.00000 -0.32305 0.03318 0.00000 0.00783 13 4XY 0.00000 0.00000 0.00000 0.65037 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05369 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.07241 0.01943 0.00000 0.00079 17 2S 0.00000 0.25014 1.27430 0.00000 -0.00168 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68362 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.71473 0.28340 0.00000 -0.00258 21 3S 0.00000 -1.49109 -7.08975 0.00000 -0.00651 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.23075 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.11370 -3.19051 0.00000 -0.00149 25 4XX 0.00000 0.00691 0.23512 0.00000 -0.56096 26 4YY 0.00000 0.00842 0.23077 0.00000 0.56548 27 4ZZ 0.00000 0.32305 -0.03318 0.00000 0.00783 28 4XY 0.00000 0.00000 0.00000 0.65037 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.05369 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.52885 1.53012 1.93001 1.93228 2.38010 1 1 N 1S 0.00000 0.00000 0.00000 0.00017 0.12874 2 2S 0.00000 0.00000 0.00000 0.00488 0.37382 3 2PX 0.25464 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26416 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00322 -0.32826 6 3S 0.00000 0.00000 0.00000 -0.01758 -0.53992 7 3PX -0.06048 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06121 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00666 0.58051 10 4XX 0.00000 0.00000 0.00000 -0.67465 0.66835 11 4YY 0.00000 0.00000 0.00000 0.67954 0.67160 12 4ZZ 0.00000 0.00000 0.00000 0.00356 -0.56972 13 4XY 0.00000 0.00000 0.78186 0.00000 0.00000 14 4XZ 0.60053 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59968 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 -0.00017 0.12874 17 2S 0.00000 0.00000 0.00000 -0.00488 0.37382 18 2PX 0.25464 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26416 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00322 0.32826 21 3S 0.00000 0.00000 0.00000 0.01758 -0.53992 22 3PX -0.06048 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06121 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00666 -0.58051 25 4XX 0.00000 0.00000 0.00000 0.67465 0.66835 26 4YY 0.00000 0.00000 0.00000 -0.67954 0.67160 27 4ZZ 0.00000 0.00000 0.00000 -0.00356 -0.56972 28 4XY 0.00000 0.00000 -0.78186 0.00000 0.00000 29 4XZ -0.60053 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59968 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.56776 2.57041 2.79558 3.27076 3.57114 1 1 N 1S 0.00000 0.00000 0.01502 -0.24275 -0.35557 2 2S 0.00000 0.00000 0.48923 1.28681 0.53246 3 2PX -0.25894 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.26061 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.14287 -0.13913 0.39865 6 3S 0.00000 0.00000 3.16499 0.81721 4.16280 7 3PX -0.49762 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.49491 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.69726 0.06094 -1.32121 10 4XX 0.00000 0.00000 -0.47336 -0.79655 -1.09747 11 4YY 0.00000 0.00000 -0.47495 -0.79166 -1.09466 12 4ZZ 0.00000 0.00000 1.37239 -1.10618 -1.16332 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.12264 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.12252 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.01502 -0.24275 0.35557 17 2S 0.00000 0.00000 -0.48923 1.28681 -0.53246 18 2PX 0.25894 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26061 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.14287 0.13913 0.39865 21 3S 0.00000 0.00000 -3.16499 0.81721 -4.16280 22 3PX 0.49762 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.49491 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.69726 -0.06094 -1.32121 25 4XX 0.00000 0.00000 0.47336 -0.79655 1.09747 26 4YY 0.00000 0.00000 0.47495 -0.79166 1.09466 27 4ZZ 0.00000 0.00000 -1.37239 -1.10618 1.16332 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.12264 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.12252 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.42841 -14.42681 -1.09537 -0.48942 -0.45178 1 1 N 1S 0.70208 0.70226 -0.16125 -0.15144 0.00000 2 2S 0.02415 0.02398 0.33622 0.32563 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45176 5 2PZ -0.00103 -0.00194 -0.22852 0.20155 0.00000 6 3S 0.00177 0.00451 0.19266 0.53178 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23353 9 3PZ 0.00033 -0.00121 -0.03254 0.08265 0.00000 10 4XX -0.00551 -0.00584 -0.01849 -0.00800 0.00000 11 4YY -0.00536 -0.00566 -0.00925 0.00494 0.00000 12 4ZZ -0.00556 -0.00416 0.02146 -0.03434 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 -0.04020 16 2 N 1S 0.70208 -0.70226 -0.16125 0.15144 0.00000 17 2S 0.02415 -0.02398 0.33622 -0.32563 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45176 20 2PZ 0.00103 -0.00194 0.22852 0.20155 0.00000 21 3S 0.00177 -0.00451 0.19266 -0.53178 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23353 24 3PZ -0.00033 -0.00121 0.03254 0.08265 0.00000 25 4XX -0.00551 0.00584 -0.01849 0.00800 0.00000 26 4YY -0.00536 0.00566 -0.00925 -0.00494 0.00000 27 4ZZ -0.00556 0.00416 0.02146 0.03434 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 0.04020 6 7 8 9 10 (PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.41518 -0.30284 -0.00234 0.03466 0.42558 1 1 N 1S 0.00000 -0.05668 0.00000 0.00000 -0.09845 2 2S 0.00000 0.08498 0.00000 0.00000 0.23849 3 2PX 0.44552 0.00000 0.00000 0.48774 0.00000 4 2PY 0.00000 0.00000 0.49871 0.00000 0.00000 5 2PZ 0.00000 0.44312 0.00000 0.00000 -0.08502 6 3S 0.00000 0.36740 0.00000 0.00000 4.09635 7 3PX 0.23918 0.00000 0.00000 0.59946 0.00000 8 3PY 0.00000 0.00000 0.58017 0.00000 0.00000 9 3PZ 0.00000 0.21892 0.00000 0.00000 -2.69482 10 4XX 0.00000 -0.00383 0.00000 0.00000 -0.00814 11 4YY 0.00000 0.00307 0.00000 0.00000 0.00244 12 4ZZ 0.00000 -0.02914 0.00000 0.00000 0.05914 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.04097 0.00000 0.00000 0.01086 0.00000 15 4YZ 0.00000 0.00000 0.01173 0.00000 0.00000 16 2 N 1S 0.00000 -0.05668 0.00000 0.00000 0.09845 17 2S 0.00000 0.08498 0.00000 0.00000 -0.23849 18 2PX 0.44552 0.00000 0.00000 -0.48774 0.00000 19 2PY 0.00000 0.00000 -0.49871 0.00000 0.00000 20 2PZ 0.00000 -0.44312 0.00000 0.00000 -0.08502 21 3S 0.00000 0.36740 0.00000 0.00000 -4.09635 22 3PX 0.23918 0.00000 0.00000 -0.59946 0.00000 23 3PY 0.00000 0.00000 -0.58017 0.00000 0.00000 24 3PZ 0.00000 -0.21892 0.00000 0.00000 -2.69482 25 4XX 0.00000 -0.00383 0.00000 0.00000 0.00814 26 4YY 0.00000 0.00307 0.00000 0.00000 -0.00244 27 4ZZ 0.00000 -0.02914 0.00000 0.00000 -0.05914 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.04097 0.00000 0.00000 0.01086 0.00000 30 4YZ 0.00000 0.00000 0.01173 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.60494 0.61213 0.63608 0.66416 0.76014 1 1 N 1S 0.02947 0.00000 0.00000 0.01045 0.00000 2 2S 0.40106 0.00000 0.00000 -0.76289 0.00000 3 2PX 0.00000 0.00000 0.63328 0.00000 0.00000 4 2PY 0.00000 0.62993 0.00000 0.00000 -0.69089 5 2PZ -0.39509 0.00000 0.00000 -0.36278 0.00000 6 3S -0.23374 0.00000 0.00000 1.04963 0.00000 7 3PX 0.00000 0.00000 -0.62412 0.00000 0.00000 8 3PY 0.00000 -0.62633 0.00000 0.00000 1.22197 9 3PZ 0.92550 0.00000 0.00000 0.30602 0.00000 10 4XX 0.04311 0.00000 0.00000 -0.15314 0.00000 11 4YY 0.03426 0.00000 0.00000 -0.15777 0.00000 12 4ZZ 0.13702 0.00000 0.00000 -0.19056 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08610 0.00000 0.00000 15 4YZ 0.00000 -0.08443 0.00000 0.00000 -0.05101 16 2 N 1S 0.02947 0.00000 0.00000 0.01045 0.00000 17 2S 0.40106 0.00000 0.00000 -0.76289 0.00000 18 2PX 0.00000 0.00000 0.63328 0.00000 0.00000 19 2PY 0.00000 0.62993 0.00000 0.00000 0.69089 20 2PZ 0.39509 0.00000 0.00000 0.36278 0.00000 21 3S -0.23374 0.00000 0.00000 1.04963 0.00000 22 3PX 0.00000 0.00000 -0.62412 0.00000 0.00000 23 3PY 0.00000 -0.62633 0.00000 0.00000 -1.22197 24 3PZ -0.92550 0.00000 0.00000 -0.30602 0.00000 25 4XX 0.04311 0.00000 0.00000 -0.15314 0.00000 26 4YY 0.03426 0.00000 0.00000 -0.15777 0.00000 27 4ZZ 0.13702 0.00000 0.00000 -0.19056 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08610 0.00000 0.00000 30 4YZ 0.00000 0.08443 0.00000 0.00000 -0.05101 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.78511 0.84095 1.27313 1.47846 1.47851 1 1 N 1S 0.00000 -0.06985 -0.01841 0.00422 0.00000 2 2S 0.00000 -0.28351 -1.26890 0.00050 0.00000 3 2PX -0.69826 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.71734 0.29810 -0.01042 0.00000 6 3S 0.00000 1.68591 7.02486 -0.01080 0.00000 7 3PX 1.21348 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.22097 -3.15782 0.01637 0.00000 10 4XX 0.00000 -0.02451 -0.23390 -0.55172 0.00000 11 4YY 0.00000 -0.01520 -0.24400 0.57452 0.00000 12 4ZZ 0.00000 -0.32747 0.03679 -0.00709 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.65037 14 4XZ -0.05310 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 0.06985 0.01841 0.00422 0.00000 17 2S 0.00000 0.28351 1.26890 0.00050 0.00000 18 2PX 0.69826 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.71734 0.29810 0.01042 0.00000 21 3S 0.00000 -1.68591 -7.02486 -0.01080 0.00000 22 3PX -1.21348 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.22097 -3.15782 -0.01637 0.00000 25 4XX 0.00000 0.02451 0.23390 -0.55172 0.00000 26 4YY 0.00000 0.01520 0.24400 0.57452 0.00000 27 4ZZ 0.00000 0.32747 -0.03679 -0.00709 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65037 29 4XZ -0.05310 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 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.57601 1.60693 1.98282 1.98292 2.44361 1 1 N 1S 0.00000 0.00000 0.00000 0.00443 0.13076 2 2S 0.00000 0.00000 0.00000 -0.02092 0.35023 3 2PX 0.00000 0.27337 0.00000 0.00000 0.00000 4 2PY 0.27086 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.01554 -0.32975 6 3S 0.00000 0.00000 0.00000 -0.05397 -0.53412 7 3PX 0.00000 -0.05998 0.00000 0.00000 0.00000 8 3PY -0.05921 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.02375 0.57305 10 4XX 0.00000 0.00000 0.00000 -0.66704 0.68268 11 4YY 0.00000 0.00000 0.00000 0.68691 0.66501 12 4ZZ 0.00000 0.00000 0.00000 -0.00513 -0.56473 13 4XY 0.00000 0.00000 0.78186 0.00000 0.00000 14 4XZ 0.00000 0.59880 0.00000 0.00000 0.00000 15 4YZ 0.59909 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 -0.00443 0.13076 17 2S 0.00000 0.00000 0.00000 0.02092 0.35023 18 2PX 0.00000 0.27337 0.00000 0.00000 0.00000 19 2PY 0.27086 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.01554 0.32975 21 3S 0.00000 0.00000 0.00000 0.05397 -0.53412 22 3PX 0.00000 -0.05998 0.00000 0.00000 0.00000 23 3PY -0.05921 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.02375 -0.57305 25 4XX 0.00000 0.00000 0.00000 0.66704 0.68268 26 4YY 0.00000 0.00000 0.00000 -0.68691 0.66501 27 4ZZ 0.00000 0.00000 0.00000 0.00513 -0.56473 28 4XY 0.00000 0.00000 -0.78186 0.00000 0.00000 29 4XZ 0.00000 -0.59880 0.00000 0.00000 0.00000 30 4YZ -0.59909 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.61750 2.64817 2.86561 3.31536 3.62536 1 1 N 1S 0.00000 0.00000 0.00958 -0.24194 -0.35540 2 2S 0.00000 0.00000 0.50054 1.29398 0.53354 3 2PX 0.00000 -0.25468 0.00000 0.00000 0.00000 4 2PY -0.25352 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.13538 -0.13837 0.42121 6 3S 0.00000 0.00000 3.19443 0.80778 4.08106 7 3PX 0.00000 -0.48998 0.00000 0.00000 0.00000 8 3PY -0.49208 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.69678 0.05970 -1.28573 10 4XX 0.00000 0.00000 -0.49880 -0.78896 -1.09079 11 4YY 0.00000 0.00000 -0.48439 -0.78746 -1.08293 12 4ZZ 0.00000 0.00000 1.35274 -1.10976 -1.18381 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.12276 0.00000 0.00000 0.00000 15 4YZ 1.12285 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00958 -0.24194 0.35540 17 2S 0.00000 0.00000 -0.50054 1.29398 -0.53354 18 2PX 0.00000 0.25468 0.00000 0.00000 0.00000 19 2PY 0.25352 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.13538 0.13837 0.42121 21 3S 0.00000 0.00000 -3.19443 0.80778 -4.08106 22 3PX 0.00000 0.48998 0.00000 0.00000 0.00000 23 3PY 0.49208 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.69678 -0.05970 -1.28573 25 4XX 0.00000 0.00000 0.49880 -0.78896 1.09079 26 4YY 0.00000 0.00000 0.48439 -0.78746 1.08293 27 4ZZ 0.00000 0.00000 -1.35274 -1.10976 1.18381 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.12276 0.00000 0.00000 0.00000 30 4YZ 1.12285 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03754 2 2S -0.07936 0.25413 3 2PX 0.00000 0.00000 0.50256 4 2PY 0.00000 0.00000 0.00000 0.21191 5 2PZ -0.02671 0.05457 0.00000 0.00000 0.32634 6 3S -0.11842 0.27514 0.00000 0.00000 0.22248 7 3PX 0.00000 0.00000 0.37572 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10477 0.00000 9 3PZ -0.01803 0.03588 0.00000 0.00000 0.10876 10 4XX -0.00604 -0.00605 0.00000 0.00000 0.00525 11 4YY -0.00552 -0.00784 0.00000 0.00000 0.00260 12 4ZZ -0.00711 -0.00147 0.00000 0.00000 -0.01788 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00092 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01533 0.00000 16 2 N 1S 0.00699 -0.01215 0.00000 0.00000 0.04505 17 2S -0.01215 0.01974 0.00000 0.00000 -0.10308 18 2PX 0.00000 0.00000 -0.05518 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.21191 0.00000 20 2PZ -0.04505 0.10308 0.00000 0.00000 -0.21961 21 3S 0.02407 -0.06990 0.00000 0.00000 -0.01073 22 3PX 0.00000 0.00000 -0.17007 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10477 0.00000 24 3PZ -0.00468 0.00908 0.00000 0.00000 -0.07827 25 4XX 0.00225 -0.00430 0.00000 0.00000 0.00619 26 4YY 0.00170 -0.00288 0.00000 0.00000 0.00570 27 4ZZ -0.00652 0.01261 0.00000 0.00000 -0.00853 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02630 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01533 0.00000 6 7 8 9 10 6 3S 0.38942 7 3PX 0.00000 0.31431 8 3PY 0.00000 0.00000 0.05180 9 3PZ 0.08768 0.00000 0.00000 0.03990 10 4XX -0.00266 0.00000 0.00000 0.00110 0.00035 11 4YY -0.00590 0.00000 0.00000 0.00020 0.00034 12 4ZZ -0.01160 0.00000 0.00000 -0.00512 -0.00032 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00749 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00758 0.00000 0.00000 16 2 N 1S 0.02407 0.00000 0.00000 0.00468 0.00225 17 2S -0.06990 0.00000 0.00000 -0.00908 -0.00430 18 2PX 0.00000 -0.17007 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.10477 0.00000 0.00000 20 2PZ 0.01073 0.00000 0.00000 -0.07827 -0.00619 21 3S -0.12036 0.00000 0.00000 0.02108 -0.00047 22 3PX 0.00000 -0.21978 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05180 0.00000 0.00000 24 3PZ -0.02108 0.00000 0.00000 -0.03118 -0.00135 25 4XX -0.00047 0.00000 0.00000 0.00135 0.00026 26 4YY 0.00102 0.00000 0.00000 0.00107 0.00023 27 4ZZ 0.00893 0.00000 0.00000 -0.00246 -0.00047 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01915 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00758 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00016 0.00126 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00138 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 16 2 N 1S 0.00170 -0.00652 0.00000 0.00000 0.00000 17 2S -0.00288 0.01261 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02630 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01533 20 2PZ -0.00570 0.00853 0.00000 0.00000 0.00000 21 3S 0.00102 0.00893 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01915 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00758 24 3PZ -0.00107 0.00246 0.00000 0.00000 0.00000 25 4XX 0.00023 -0.00047 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00050 0.00000 0.00000 0.00000 27 4ZZ -0.00050 0.00040 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 -0.00006 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00111 16 17 18 19 20 16 2 N 1S 1.03754 17 2S -0.07936 0.25413 18 2PX 0.00000 0.00000 0.50256 19 2PY 0.00000 0.00000 0.00000 0.21191 20 2PZ 0.02671 -0.05457 0.00000 0.00000 0.32634 21 3S -0.11842 0.27514 0.00000 0.00000 -0.22248 22 3PX 0.00000 0.00000 0.37572 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10477 0.00000 24 3PZ 0.01803 -0.03588 0.00000 0.00000 0.10876 25 4XX -0.00604 -0.00605 0.00000 0.00000 -0.00525 26 4YY -0.00552 -0.00784 0.00000 0.00000 -0.00260 27 4ZZ -0.00711 -0.00147 0.00000 0.00000 0.01788 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00092 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01533 0.00000 21 22 23 24 25 21 3S 0.38942 22 3PX 0.00000 0.31431 23 3PY 0.00000 0.00000 0.05180 24 3PZ -0.08768 0.00000 0.00000 0.03990 25 4XX -0.00266 0.00000 0.00000 -0.00110 0.00035 26 4YY -0.00590 0.00000 0.00000 -0.00020 0.00034 27 4ZZ -0.01160 0.00000 0.00000 0.00512 -0.00032 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00749 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00758 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00016 0.00126 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00138 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03503 2 2S -0.06973 0.22023 3 2PX 0.00000 0.00000 0.19849 4 2PY 0.00000 0.00000 0.00000 0.20409 5 2PZ 0.00424 -0.01127 0.00000 0.00000 0.09285 6 3S -0.10719 0.23809 0.00000 0.00000 0.06315 7 3PX 0.00000 0.00000 0.10656 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10550 0.00000 9 3PZ -0.00789 0.01595 0.00000 0.00000 0.02409 10 4XX -0.00378 -0.00910 0.00000 0.00000 0.00263 11 4YY -0.00699 -0.00177 0.00000 0.00000 0.00313 12 4ZZ -0.00509 -0.00420 0.00000 0.00000 -0.01181 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01825 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01816 0.00000 16 2 N 1S 0.00281 -0.00479 0.00000 0.00000 0.06801 17 2S -0.00479 0.00702 0.00000 0.00000 -0.14244 18 2PX 0.00000 0.00000 0.19849 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.20409 0.00000 20 2PZ -0.06801 0.14244 0.00000 0.00000 -0.01159 21 3S 0.04754 -0.10845 0.00000 0.00000 -0.15120 22 3PX 0.00000 0.00000 0.10656 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10550 0.00000 24 3PZ -0.01884 0.03781 0.00000 0.00000 0.00923 25 4XX 0.00201 -0.00360 0.00000 0.00000 0.00583 26 4YY 0.00245 -0.00471 0.00000 0.00000 0.00111 27 4ZZ -0.00964 0.01836 0.00000 0.00000 0.00201 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01825 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01816 0.00000 6 7 8 9 10 6 3S 0.31994 7 3PX 0.00000 0.05721 8 3PY 0.00000 0.00000 0.05454 9 3PZ 0.03768 0.00000 0.00000 0.00789 10 4XX -0.00785 0.00000 0.00000 -0.00005 0.00047 11 4YY 0.00081 0.00000 0.00000 0.00071 0.00019 12 4ZZ -0.01416 0.00000 0.00000 -0.00353 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00980 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00939 0.00000 0.00000 16 2 N 1S 0.04754 0.00000 0.00000 0.01884 0.00201 17 2S -0.10845 0.00000 0.00000 -0.03781 -0.00360 18 2PX 0.00000 0.10656 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.10550 0.00000 0.00000 20 2PZ 0.15120 0.00000 0.00000 0.00923 -0.00583 21 3S -0.24569 0.00000 0.00000 -0.05021 0.00071 22 3PX 0.00000 0.05721 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05454 0.00000 0.00000 24 3PZ 0.05021 0.00000 0.00000 0.00577 -0.00125 25 4XX 0.00071 0.00000 0.00000 0.00125 0.00027 26 4YY -0.00439 0.00000 0.00000 -0.00012 0.00021 27 4ZZ 0.02240 0.00000 0.00000 0.00213 -0.00067 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00980 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00939 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00017 12 4ZZ -0.00031 0.00169 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00168 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162 16 2 N 1S 0.00245 -0.00964 0.00000 0.00000 0.00000 17 2S -0.00471 0.01836 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01825 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01816 20 2PZ -0.00111 -0.00201 0.00000 0.00000 0.00000 21 3S -0.00439 0.02240 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00980 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00939 24 3PZ 0.00012 -0.00213 0.00000 0.00000 0.00000 25 4XX 0.00021 -0.00067 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00002 -0.00070 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 -0.00168 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00162 16 17 18 19 20 16 2 N 1S 1.03503 17 2S -0.06973 0.22023 18 2PX 0.00000 0.00000 0.19849 19 2PY 0.00000 0.00000 0.00000 0.20409 20 2PZ -0.00424 0.01127 0.00000 0.00000 0.09285 21 3S -0.10719 0.23809 0.00000 0.00000 -0.06315 22 3PX 0.00000 0.00000 0.10656 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10550 0.00000 24 3PZ 0.00789 -0.01595 0.00000 0.00000 0.02409 25 4XX -0.00378 -0.00910 0.00000 0.00000 -0.00263 26 4YY -0.00699 -0.00177 0.00000 0.00000 -0.00313 27 4ZZ -0.00509 -0.00420 0.00000 0.00000 0.01181 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01825 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01816 0.00000 21 22 23 24 25 21 3S 0.31994 22 3PX 0.00000 0.05721 23 3PY 0.00000 0.00000 0.05454 24 3PZ -0.03768 0.00000 0.00000 0.00789 25 4XX -0.00785 0.00000 0.00000 0.00005 0.00047 26 4YY 0.00081 0.00000 0.00000 -0.00071 0.00019 27 4ZZ -0.01416 0.00000 0.00000 0.00353 -0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00980 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00939 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00017 27 4ZZ -0.00031 0.00169 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00168 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00162 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07257 2 2S -0.03313 0.47437 3 2PX 0.00000 0.00000 0.70105 4 2PY 0.00000 0.00000 0.00000 0.41600 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41919 6 3S -0.03878 0.39801 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.25045 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10919 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06899 10 4XX -0.00049 -0.00963 0.00000 0.00000 0.00000 11 4YY -0.00063 -0.00611 0.00000 0.00000 0.00000 12 4ZZ -0.00062 -0.00361 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 -0.00041 0.00000 0.00000 -0.00581 17 2S -0.00041 0.00607 0.00000 0.00000 0.07497 18 2PX 0.00000 0.00000 0.01869 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05425 0.00000 20 2PZ -0.00581 0.07497 0.00000 0.00000 0.07999 21 3S 0.00514 -0.06901 0.00000 0.00000 0.03874 22 3PX 0.00000 0.00000 -0.01599 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05294 0.00000 24 3PZ -0.00310 0.02659 0.00000 0.00000 0.00775 25 4XX 0.00001 -0.00098 0.00000 0.00000 -0.00190 26 4YY 0.00001 -0.00094 0.00000 0.00000 -0.00108 27 4ZZ -0.00203 0.01476 0.00000 0.00000 0.00286 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01320 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00993 0.00000 6 7 8 9 10 6 3S 0.70936 7 3PX 0.00000 0.37152 8 3PY 0.00000 0.00000 0.10633 9 3PZ 0.00000 0.00000 0.00000 0.04779 10 4XX -0.00705 0.00000 0.00000 0.00000 0.00082 11 4YY -0.00341 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.01727 0.00000 0.00000 0.00000 -0.00013 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 0.00514 0.00000 0.00000 -0.00310 0.00001 17 2S -0.06901 0.00000 0.00000 0.02659 -0.00098 18 2PX 0.00000 -0.01599 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05294 0.00000 0.00000 20 2PZ 0.03874 0.00000 0.00000 0.00775 -0.00190 21 3S -0.23307 0.00000 0.00000 0.01763 0.00008 22 3PX 0.00000 -0.10351 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06770 0.00000 0.00000 24 3PZ 0.01763 0.00000 0.00000 -0.00157 -0.00128 25 4XX 0.00008 0.00000 0.00000 -0.00128 0.00010 26 4YY -0.00111 0.00000 0.00000 -0.00047 0.00003 27 4ZZ 0.01418 0.00000 0.00000 0.00014 -0.00030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00655 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00384 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00016 0.00295 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00306 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00273 16 2 N 1S 0.00001 -0.00203 0.00000 0.00000 0.00000 17 2S -0.00094 0.01476 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01320 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00993 20 2PZ -0.00108 0.00286 0.00000 0.00000 0.00000 21 3S -0.00111 0.01418 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00655 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00384 24 3PZ -0.00047 0.00014 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00030 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00014 0.00000 0.00000 0.00000 27 4ZZ -0.00014 -0.00015 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 0.00076 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00119 16 17 18 19 20 16 2 N 1S 2.07257 17 2S -0.03313 0.47437 18 2PX 0.00000 0.00000 0.70105 19 2PY 0.00000 0.00000 0.00000 0.41600 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.41919 21 3S -0.03878 0.39801 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.25045 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10919 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06899 25 4XX -0.00049 -0.00963 0.00000 0.00000 0.00000 26 4YY -0.00063 -0.00611 0.00000 0.00000 0.00000 27 4ZZ -0.00062 -0.00361 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 0.70936 22 3PX 0.00000 0.37152 23 3PY 0.00000 0.00000 0.10633 24 3PZ 0.00000 0.00000 0.00000 0.04779 25 4XX -0.00705 0.00000 0.00000 0.00000 0.00082 26 4YY -0.00341 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.01727 0.00000 0.00000 0.00000 -0.00013 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 0.00054 27 4ZZ -0.00016 0.00295 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00306 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00273 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99273 0.99630 0.99643 -0.00013 2 2S 0.87096 0.45898 0.41197 0.04701 3 2PX 0.96740 0.65545 0.31194 0.34351 4 2PY 0.64230 0.32487 0.31743 0.00743 5 2PZ 0.68370 0.50117 0.18253 0.31864 6 3S 0.81345 0.46101 0.35244 0.10857 7 3PX 0.50902 0.33101 0.17801 0.15299 8 3PY 0.34001 0.16728 0.17273 -0.00545 9 3PZ 0.16247 0.09486 0.06760 0.02726 10 4XX -0.02055 -0.00796 -0.01259 0.00463 11 4YY -0.01325 -0.01032 -0.00293 -0.00740 12 4ZZ 0.01049 0.00596 0.00453 0.00143 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02358 0.01354 0.01004 0.00350 15 4YZ 0.01769 0.00785 0.00983 -0.00198 16 2 N 1S 1.99273 0.99630 0.99643 -0.00013 17 2S 0.87096 0.45898 0.41197 0.04701 18 2PX 0.96740 0.65545 0.31194 0.34351 19 2PY 0.64230 0.32487 0.31743 0.00743 20 2PZ 0.68370 0.50117 0.18253 0.31864 21 3S 0.81345 0.46101 0.35244 0.10857 22 3PX 0.50902 0.33101 0.17801 0.15299 23 3PY 0.34001 0.16728 0.17273 -0.00545 24 3PZ 0.16247 0.09486 0.06760 0.02726 25 4XX -0.02055 -0.00796 -0.01259 0.00463 26 4YY -0.01325 -0.01032 -0.00293 -0.00740 27 4ZZ 0.01049 0.00596 0.00453 0.00143 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02358 0.01354 0.01004 0.00350 30 4YZ 0.01769 0.00785 0.00983 -0.00198 Condensed to atoms (all electrons): 1 2 1 N 6.739885 0.260115 2 N 0.260115 6.739885 Atomic-Atomic Spin Densities. 1 2 1 N 1.353306 -0.353306 2 N -0.353306 1.353306 Mulliken charges and spin densities: 1 2 1 N 0.000000 1.000000 2 N 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 1.000000 2 N 0.000000 1.000000 Electronic spatial extent (au): = 37.9988 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= -11.0795 YY= -9.8315 ZZ= -10.1519 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7252 YY= 0.5228 ZZ= 0.2024 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= -9.3197 YYYY= -7.7098 ZZZZ= -26.2499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8382 XXZZ= -6.6663 YYZZ= -5.5892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.374513115468D+01 E-N=-3.032528107231D+02 KE= 1.088314566400D+02 Symmetry AG KE= 5.114599505943D+01 Symmetry B1G KE= 2.422063274420D-34 Symmetry B2G KE= 2.198805966250D+00 Symmetry B3G KE= 1.471442384140D-32 Symmetry AU KE= 5.898540119839D-34 Symmetry B1U KE= 4.861744306750D+01 Symmetry B2U KE= 3.421319390069D+00 Symmetry B3U KE= 3.447893156775D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.450711 21.936626 2 (SGU)--O -14.448946 21.953419 3 (SGG)--O -1.143456 2.608081 4 (SGU)--O -0.610826 2.386346 5 (PIU)--O -0.497250 1.782099 6 (SGG)--O -0.491010 2.082353 7 (PIU)--O -0.474808 1.727502 8 (PIG)--O -0.139281 2.198806 9 (PIG)--V -0.038020 2.084303 10 (SGU)--V 0.397632 1.587590 11 (SGG)--V 0.578553 1.693320 12 (PIU)--V 0.596023 2.266306 13 (PIU)--V 0.599552 2.307631 14 (SGG)--V 0.617059 1.818571 15 (PIG)--V 0.726102 2.560440 16 (PIG)--V 0.741833 2.672163 17 (SGU)--V 0.757033 3.524909 18 (SGU)--V 1.245192 2.930139 19 (DLTG)--V 1.441009 2.590109 20 (DLTG)--V 1.442723 2.590127 21 (PIU)--V 1.528854 2.996593 22 (PIU)--V 1.530118 3.009864 23 (DLTU)--V 1.930009 3.103336 24 (DLTU)--V 1.932280 3.103338 25 (SGG)--V 2.380102 4.073148 26 (PIG)--V 2.567763 3.958570 27 (PIG)--V 2.570408 3.961352 28 (SGU)--V 2.795577 6.040416 29 (SGG)--V 3.270763 8.456647 30 (SGU)--V 3.571137 9.645125 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -14.428411 21.964553 2 (SGU)--O -14.426805 21.982774 3 (SGG)--O -1.095366 2.554381 4 (SGU)--O -0.489418 2.294904 5 (PIU)--O -0.451778 1.693818 6 (PIU)--O -0.415183 1.665794 7 (SGG)--V -0.302844 1.914074 8 (PIG)--V -0.002344 2.048215 9 (PIG)--V 0.034659 1.995616 10 (SGU)--V 0.425579 1.547437 11 (SGG)--V 0.604944 1.550702 12 (PIU)--V 0.612135 2.331365 13 (PIU)--V 0.636082 2.356019 14 (SGG)--V 0.664164 2.111092 15 (PIG)--V 0.760139 2.719060 16 (PIG)--V 0.785107 2.769764 17 (SGU)--V 0.840949 3.542897 18 (SGU)--V 1.273135 2.986070 19 (DLTG)--V 1.478458 2.590845 20 (DLTG)--V 1.478507 2.590109 21 (PIU)--V 1.576009 3.019815 22 (PIU)--V 1.606929 3.023184 23 (DLTU)--V 1.982822 3.103336 24 (DLTU)--V 1.982917 3.105306 25 (SGG)--V 2.443610 4.107368 26 (PIG)--V 2.617497 3.950541 27 (PIG)--V 2.648174 3.952437 28 (SGU)--V 2.865614 6.034160 29 (SGG)--V 3.315358 8.465858 30 (SGU)--V 3.625365 9.677734 Total kinetic energy from orbitals= 1.088314566400D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.24022 38.80823 13.84774 12.94503 2 N(14) 0.24022 38.80823 13.84774 12.94503 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.737912 -1.336091 0.598180 2 Atom 0.737912 -1.336091 0.598180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3361 -51.530 -18.387 -17.189 0.0000 1.0000 0.0000 1 N(14) Bbb 0.5982 23.070 8.232 7.695 0.0000 0.0000 1.0000 Bcc 0.7379 28.460 10.155 9.493 1.0000 0.0000 0.0000 Baa -1.3361 -51.530 -18.387 -17.189 0.0000 1.0000 0.0000 2 N(14) Bbb 0.5982 23.070 8.232 7.695 0.0000 0.0000 1.0000 Bcc 0.7379 28.460 10.155 9.493 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: N2_opt_1 Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99934 2 N 1 S Val( 2S) 1.43915 3 N 1 S Ryd( 3S) 0.01255 4 N 1 S Ryd( 4S) 0.00006 5 N 1 px Val( 2p) 1.48432 6 N 1 px Ryd( 3p) 0.01216 7 N 1 py Val( 2p) 0.99538 8 N 1 py Ryd( 3p) 0.00091 9 N 1 pz Val( 2p) 1.03333 10 N 1 pz Ryd( 3p) 0.01432 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00352 13 N 1 dyz Ryd( 3d) 0.00371 14 N 1 dx2y2 Ryd( 3d) 0.00009 15 N 1 dz2 Ryd( 3d) 0.00117 16 N 2 S Cor( 1S) 1.99934 17 N 2 S Val( 2S) 1.43915 18 N 2 S Ryd( 3S) 0.01255 19 N 2 S Ryd( 4S) 0.00006 20 N 2 px Val( 2p) 1.48432 21 N 2 px Ryd( 3p) 0.01216 22 N 2 py Val( 2p) 0.99538 23 N 2 py Ryd( 3p) 0.00091 24 N 2 pz Val( 2p) 1.03333 25 N 2 pz Ryd( 3p) 0.01432 26 N 2 dxy Ryd( 3d) 0.00000 27 N 2 dxz Ryd( 3d) 0.00352 28 N 2 dyz Ryd( 3d) 0.00371 29 N 2 dx2y2 Ryd( 3d) 0.00009 30 N 2 dz2 Ryd( 3d) 0.00117 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99934 4.95218 0.04848 7.00000 N 2 0.00000 1.99934 4.95218 0.04848 7.00000 ======================================================================= * Total * 0.00000 3.99869 9.90435 0.09696 14.00000 Natural Population -------------------------------------------------------- Core 3.99869 ( 99.9672% of 4) Valence 9.90435 ( 99.0435% of 10) Natural Minimal Basis 13.90304 ( 99.3074% of 14) Natural Rydberg Basis 0.09696 ( 0.6926% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 3.51)3S( 0.01)3p( 0.03)3d( 0.01) N 2 [core]2S( 1.44)2p( 3.51)3S( 0.01)3p( 0.03)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99983 -14.29343 2 N 1 S Val( 2S) 0.78922 -0.61930 3 N 1 S Ryd( 3S) 0.01137 0.98536 4 N 1 S Ryd( 4S) 0.00002 3.24934 5 N 1 px Val( 2p) 0.98673 -0.30483 6 N 1 px Ryd( 3p) 0.01203 0.66016 7 N 1 py Val( 2p) 0.49789 -0.23938 8 N 1 py Ryd( 3p) 0.00060 0.66815 9 N 1 pz Val( 2p) 0.69176 -0.25934 10 N 1 pz Ryd( 3p) 0.00718 0.61205 11 N 1 dxy Ryd( 3d) 0.00000 1.68551 12 N 1 dxz Ryd( 3d) 0.00124 2.03577 13 N 1 dyz Ryd( 3d) 0.00151 2.03577 14 N 1 dx2y2 Ryd( 3d) 0.00001 1.68748 15 N 1 dz2 Ryd( 3d) 0.00061 2.55939 16 N 2 S Cor( 1S) 0.99983 -14.29343 17 N 2 S Val( 2S) 0.78922 -0.61930 18 N 2 S Ryd( 3S) 0.01137 0.98536 19 N 2 S Ryd( 4S) 0.00002 3.24934 20 N 2 px Val( 2p) 0.98673 -0.30483 21 N 2 px Ryd( 3p) 0.01203 0.66016 22 N 2 py Val( 2p) 0.49789 -0.23938 23 N 2 py Ryd( 3p) 0.00060 0.66815 24 N 2 pz Val( 2p) 0.69176 -0.25934 25 N 2 pz Ryd( 3p) 0.00718 0.61205 26 N 2 dxy Ryd( 3d) 0.00000 1.68551 27 N 2 dxz Ryd( 3d) 0.00124 2.03577 28 N 2 dyz Ryd( 3d) 0.00151 2.03577 29 N 2 dx2y2 Ryd( 3d) 0.00001 1.68748 30 N 2 dz2 Ryd( 3d) 0.00061 2.55939 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.50000 0.99983 2.96559 0.03458 4.00000 N 2 -0.50000 0.99983 2.96559 0.03458 4.00000 ======================================================================= * Total * -1.00000 1.99967 5.93117 0.06916 8.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9835% of 2) Valence 5.93117 ( 98.8529% of 6) Natural Minimal Basis 7.93084 ( 99.1355% of 8) Natural Rydberg Basis 0.06916 ( 0.8645% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.79)2p( 2.18)3S( 0.01)3p( 0.02) N 2 [core]2S( 0.79)2p( 2.18)3S( 0.01)3p( 0.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 7.96391 0.03609 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.983% of 2) Valence Lewis 5.96424 ( 99.404% of 6) ================== ============================ Total Lewis 7.96391 ( 99.549% of 8) ----------------------------------------------------- Valence non-Lewis 0.00008 ( 0.001% of 8) Rydberg non-Lewis 0.03601 ( 0.450% of 8) ================== ============================ Total non-Lewis 0.03609 ( 0.451% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 41.38%)p 1.41( 58.51%)d 0.00( 0.11%) 0.0000 -0.6360 0.0965 -0.0019 0.0000 0.0000 0.0000 0.0000 0.7602 0.0853 0.0000 0.0000 0.0000 0.0013 -0.0330 ( 50.00%) 0.7071* N 2 s( 41.38%)p 1.41( 58.51%)d 0.00( 0.11%) 0.0000 -0.6360 0.0965 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7602 -0.0853 0.0000 0.0000 0.0000 0.0013 -0.0330 2. (1.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0347 0.0000 0.0000 0.0000 0.0000 -0.0549 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0347 0.0000 0.0000 0.0000 0.0000 0.0549 0.0000 0.0000 3. (0.99983) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 4. (0.99983) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (0.99303) LP ( 1) N 1 s( 59.43%)p 0.68( 40.56%)d 0.00( 0.01%) -0.0004 0.7688 0.0570 -0.0004 0.0000 0.0000 0.0000 0.0000 0.6368 -0.0102 0.0000 0.0000 0.0000 0.0030 -0.0074 6. (0.98908) LP ( 2) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0000 7. (0.99303) LP ( 1) N 2 s( 59.43%)p 0.68( 40.56%)d 0.00( 0.01%) -0.0004 0.7688 0.0570 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6368 0.0102 0.0000 0.0000 0.0000 0.0030 -0.0074 8. (0.98908) LP ( 2) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 0.0000 9. (0.01092) RY*( 1) N 1 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0000 0.0000 0.0419 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3215 0.0000 0.0000 0.0000 10. (0.00704) RY*( 2) N 1 s( 50.04%)p 1.00( 49.93%)d 0.00( 0.03%) 0.0000 0.0563 0.7029 0.0556 0.0000 0.0000 0.0000 0.0000 -0.1194 0.6964 0.0000 0.0000 0.0000 -0.0057 0.0177 11. (0.00004) RY*( 3) N 1 s( 41.22%)p 1.01( 41.74%)d 0.41( 17.04%) 12. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) N 1 s( 98.99%)p 0.01( 0.89%)d 0.00( 0.12%) 14. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 10.35%)d 8.66( 89.65%) 16. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 17. (0.00000) RY*( 9) N 1 s( 0.04%)p 0.40( 0.01%)d99.99( 99.95%) 18. (0.00000) RY*(10) N 1 s( 8.90%)p 0.94( 8.35%)d 9.29( 82.74%) 19. (0.01092) RY*( 1) N 2 s( 0.00%)p 1.00( 89.66%)d 0.12( 10.34%) 0.0000 0.0000 0.0000 0.0000 0.0419 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.3215 0.0000 0.0000 0.0000 20. (0.00704) RY*( 2) N 2 s( 50.04%)p 1.00( 49.93%)d 0.00( 0.03%) 0.0000 0.0563 0.7029 0.0556 0.0000 0.0000 0.0000 0.0000 0.1194 -0.6964 0.0000 0.0000 0.0000 -0.0057 0.0177 21. (0.00004) RY*( 3) N 2 s( 41.22%)p 1.01( 41.74%)d 0.41( 17.04%) 22. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) N 2 s( 98.99%)p 0.01( 0.89%)d 0.00( 0.12%) 24. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 10.35%)d 8.66( 89.65%) 26. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 27. (0.00000) RY*( 9) N 2 s( 0.04%)p 0.40( 0.01%)d99.99( 99.95%) 28. (0.00000) RY*(10) N 2 s( 8.90%)p 0.94( 8.35%)d 9.29( 82.74%) 29. (0.00008) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 41.38%)p 1.41( 58.51%)d 0.00( 0.11%) ( 50.00%) -0.7071* N 2 s( 41.38%)p 1.41( 58.51%)d 0.00( 0.11%) 30. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 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 90.0 90.0 90.0 90.0 90.0 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) N 1 -- -- 90.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 3. CR ( 1) N 1 / 20. RY*( 2) N 2 1.80 15.13 0.209 3. CR ( 1) N 1 / 21. RY*( 3) N 2 0.30 15.41 0.086 3. CR ( 1) N 1 / 29. BD*( 1) N 1 - N 2 0.38 15.16 0.096 4. CR ( 1) N 2 / 10. RY*( 2) N 1 1.80 15.13 0.209 4. CR ( 1) N 2 / 11. RY*( 3) N 1 0.30 15.41 0.086 4. CR ( 1) N 2 / 29. BD*( 1) N 1 - N 2 0.38 15.16 0.096 5. LP ( 1) N 1 / 20. RY*( 2) N 2 7.50 1.48 0.133 5. LP ( 1) N 1 / 23. RY*( 5) N 2 0.39 3.88 0.049 6. LP ( 2) N 1 / 19. RY*( 1) N 2 7.74 1.09 0.116 6. LP ( 2) N 1 / 25. RY*( 7) N 2 0.49 2.22 0.042 7. LP ( 1) N 2 / 10. RY*( 2) N 1 7.50 1.48 0.133 7. LP ( 1) N 2 / 13. RY*( 5) N 1 0.39 3.88 0.049 8. LP ( 2) N 2 / 9. RY*( 1) N 1 7.74 1.09 0.116 8. LP ( 2) N 2 / 15. RY*( 7) N 1 0.49 2.22 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 1.00000 -1.24341 2. BD ( 2) N 1 - N 2 1.00000 -0.47481 3. CR ( 1) N 1 0.99983 -14.29412 20(v),29(g),21(v) 4. CR ( 1) N 2 0.99983 -14.29412 10(v),29(g),11(v) 5. LP ( 1) N 1 0.99303 -0.64237 20(v),23(v) 6. LP ( 2) N 1 0.98908 -0.30606 19(v),25(v) 7. LP ( 1) N 2 0.99303 -0.64237 10(v),13(v) 8. LP ( 2) N 2 0.98908 -0.30606 9(v),15(v) 9. RY*( 1) N 1 0.01092 0.78738 10. RY*( 2) N 1 0.00704 0.83382 11. RY*( 3) N 1 0.00004 1.12057 12. RY*( 4) N 1 0.00000 0.66336 13. RY*( 5) N 1 0.00000 3.23585 14. RY*( 6) N 1 0.00000 1.68551 15. RY*( 7) N 1 0.00000 1.90978 16. RY*( 8) N 1 0.00000 2.03074 17. RY*( 9) N 1 0.00000 1.68735 18. RY*( 10) N 1 0.00000 2.16964 19. RY*( 1) N 2 0.01092 0.78738 20. RY*( 2) N 2 0.00704 0.83382 21. RY*( 3) N 2 0.00004 1.12057 22. RY*( 4) N 2 0.00000 0.66336 23. RY*( 5) N 2 0.00000 3.23585 24. RY*( 6) N 2 0.00000 1.68551 25. RY*( 7) N 2 0.00000 1.90978 26. RY*( 8) N 2 0.00000 2.03074 27. RY*( 9) N 2 0.00000 1.68735 28. RY*( 10) N 2 0.00000 2.16964 29. BD*( 1) N 1 - N 2 0.00008 0.86503 30. BD*( 2) N 1 - N 2 0.00000 0.01569 ------------------------------- Total Lewis 7.96391 ( 99.5488%) Valence non-Lewis 0.00008 ( 0.0010%) Rydberg non-Lewis 0.03601 ( 0.4501%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99951 -14.27327 2 N 1 S Val( 2S) 0.64993 -0.53198 3 N 1 S Ryd( 3S) 0.00118 1.02114 4 N 1 S Ryd( 4S) 0.00003 3.28969 5 N 1 px Val( 2p) 0.49759 -0.16911 6 N 1 px Ryd( 3p) 0.00012 0.70604 7 N 1 py Val( 2p) 0.49749 -0.20804 8 N 1 py Ryd( 3p) 0.00031 0.68297 9 N 1 pz Val( 2p) 0.34157 -0.13037 10 N 1 pz Ryd( 3p) 0.00714 0.65439 11 N 1 dxy Ryd( 3d) 0.00000 1.73066 12 N 1 dxz Ryd( 3d) 0.00228 2.11095 13 N 1 dyz Ryd( 3d) 0.00220 2.08090 14 N 1 dx2y2 Ryd( 3d) 0.00008 1.73052 15 N 1 dz2 Ryd( 3d) 0.00056 2.62850 16 N 2 S Cor( 1S) 0.99951 -14.27327 17 N 2 S Val( 2S) 0.64993 -0.53198 18 N 2 S Ryd( 3S) 0.00118 1.02114 19 N 2 S Ryd( 4S) 0.00003 3.28969 20 N 2 px Val( 2p) 0.49759 -0.16911 21 N 2 px Ryd( 3p) 0.00012 0.70604 22 N 2 py Val( 2p) 0.49749 -0.20804 23 N 2 py Ryd( 3p) 0.00031 0.68297 24 N 2 pz Val( 2p) 0.34157 -0.13037 25 N 2 pz Ryd( 3p) 0.00714 0.65439 26 N 2 dxy Ryd( 3d) 0.00000 1.73066 27 N 2 dxz Ryd( 3d) 0.00228 2.11095 28 N 2 dyz Ryd( 3d) 0.00220 2.08090 29 N 2 dx2y2 Ryd( 3d) 0.00008 1.73052 30 N 2 dz2 Ryd( 3d) 0.00056 2.62850 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.50000 0.99951 1.98659 0.01390 3.00000 N 2 0.50000 0.99951 1.98659 0.01390 3.00000 ======================================================================= * Total * 1.00000 1.99902 3.97318 0.02780 6.00000 Natural Population -------------------------------------------------------- Core 1.99902 ( 99.9508% of 2) Valence 3.97318 ( 99.3295% of 4) Natural Minimal Basis 5.97220 ( 99.5366% of 6) Natural Rydberg Basis 0.02780 ( 0.4634% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.65)2p( 1.34)3p( 0.01)3d( 0.01) N 2 [core]2S( 0.65)2p( 1.34)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.95996 0.04004 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99902 ( 99.951% of 2) Valence Lewis 3.96094 ( 99.024% of 4) ================== ============================ Total Lewis 5.95996 ( 99.333% of 6) ----------------------------------------------------- Valence non-Lewis 0.03972 ( 0.662% of 6) Rydberg non-Lewis 0.00033 ( 0.005% of 6) ================== ============================ Total non-Lewis 0.04004 ( 0.667% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.98047) BD ( 1) N 1 - N 2 ( 57.85%) 0.7606* N 1 s( 78.40%)p 0.27( 21.53%)d 0.00( 0.07%) 0.0000 0.8844 -0.0426 0.0042 0.0000 0.0000 0.0000 0.0000 -0.4591 -0.0673 0.0000 0.0000 0.0000 -0.0088 0.0251 ( 42.15%) 0.6492* N 2 s( 31.47%)p 2.17( 68.39%)d 0.00( 0.14%) 0.0000 0.5583 -0.0544 0.0077 0.0000 0.0000 0.0000 0.0000 0.8267 0.0196 0.0000 0.0000 0.0000 -0.0046 0.0367 2. (0.98047) BD ( 2) N 1 - N 2 ( 42.15%) 0.6492* N 1 s( 20.90%)p 3.78( 79.00%)d 0.00( 0.10%) 0.0000 -0.4557 -0.0355 0.0085 0.0000 0.0000 0.0000 0.0000 -0.8850 0.0826 0.0000 0.0000 0.0000 0.0066 0.0307 ( 57.85%) 0.7606* N 2 s( 67.82%)p 0.47( 32.15%)d 0.00( 0.03%) 0.0000 0.8235 0.0108 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.5572 0.1047 0.0000 0.0000 0.0000 -0.0100 -0.0149 3. (1.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9976 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0676 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9976 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0676 0.0000 0.0000 0.0000 4. (1.00000) BD ( 4) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0248 0.0000 0.0000 0.0000 0.0000 -0.0663 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0248 0.0000 0.0000 0.0000 0.0000 0.0663 0.0000 0.0000 5. (0.99951) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99951) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00015) RY*( 1) N 1 s( 8.64%)p10.09( 87.21%)d 0.48( 4.14%) 0.0000 0.0994 0.2542 0.1093 0.0000 0.0000 0.0000 0.0000 0.0203 0.9337 0.0000 0.0000 0.0000 0.0506 -0.1972 8. (0.00000) RY*( 2) N 1 s( 98.84%)p 0.01( 1.16%)d 0.00( 0.00%) 9. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00001) RY*( 5) N 1 s( 92.88%)p 0.08( 7.12%)d 0.00( 0.00%) 12. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 14. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 15. (0.00000) RY*( 9) N 1 s( 0.02%)p10.70( 0.25%)d99.99( 99.72%) 16. (0.00000) RY*(10) N 1 s( 0.32%)p11.78( 3.72%)d99.99( 95.96%) 17. (0.00015) RY*( 1) N 2 s( 8.64%)p10.09( 87.21%)d 0.48( 4.14%) 0.0000 0.0994 0.2542 0.1093 0.0000 0.0000 0.0000 0.0000 -0.0203 -0.9337 0.0000 0.0000 0.0000 0.0506 -0.1972 18. (0.00000) RY*( 2) N 2 s( 98.84%)p 0.01( 1.16%)d 0.00( 0.00%) 19. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00001) RY*( 5) N 2 s( 92.88%)p 0.08( 7.12%)d 0.00( 0.00%) 22. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 24. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 25. (0.00000) RY*( 9) N 2 s( 0.02%)p10.70( 0.25%)d99.99( 99.72%) 26. (0.00000) RY*(10) N 2 s( 0.32%)p11.78( 3.72%)d99.99( 95.96%) 27. (0.01969) BD*( 1) N 1 - N 2 ( 42.15%) 0.6492* N 1 s( 78.40%)p 0.27( 21.53%)d 0.00( 0.07%) 0.0000 -0.8844 0.0426 -0.0042 0.0000 0.0000 0.0000 0.0000 0.4591 0.0673 0.0000 0.0000 0.0000 0.0088 -0.0251 ( 57.85%) -0.7606* N 2 s( 31.47%)p 2.17( 68.39%)d 0.00( 0.14%) 0.0000 -0.5583 0.0544 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.8267 -0.0196 0.0000 0.0000 0.0000 0.0046 -0.0367 28. (0.02003) BD*( 2) N 1 - N 2 ( 57.85%) 0.7606* N 1 s( 20.90%)p 3.78( 79.00%)d 0.00( 0.10%) 0.0000 -0.4557 -0.0355 0.0085 0.0000 0.0000 0.0000 0.0000 -0.8850 0.0826 0.0000 0.0000 0.0000 0.0066 0.0307 ( 42.15%) -0.6492* N 2 s( 67.82%)p 0.47( 32.15%)d 0.00( 0.03%) 0.0000 0.8235 0.0108 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.5572 0.1047 0.0000 0.0000 0.0000 -0.0100 -0.0149 29. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 4) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 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 0.0 0.0 180.0 180.0 0.0 180.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 4) 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: 0.25 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 / 27. BD*( 1) N 1 - N 2 1.06 1.99 0.058 1. BD ( 1) N 1 - N 2 / 28. BD*( 2) N 1 - N 2 20.61 1.00 0.181 2. BD ( 2) N 1 - N 2 / 7. RY*( 1) N 1 0.99 1.44 0.048 2. BD ( 2) N 1 - N 2 / 17. RY*( 1) N 2 0.40 1.44 0.031 2. BD ( 2) N 1 - N 2 / 27. BD*( 1) N 1 - N 2 15.30 1.38 0.183 2. BD ( 2) N 1 - N 2 / 28. BD*( 2) N 1 - N 2 8.21 0.38 0.070 5. CR ( 1) N 1 / 7. RY*( 1) N 1 0.37 15.11 0.095 5. CR ( 1) N 1 / 17. RY*( 1) N 2 1.01 15.11 0.156 5. CR ( 1) N 1 / 28. BD*( 2) N 1 - N 2 8.14 14.05 0.431 6. CR ( 1) N 2 / 7. RY*( 1) N 1 1.01 15.11 0.156 6. CR ( 1) N 2 / 17. RY*( 1) N 2 0.37 15.11 0.095 6. CR ( 1) N 2 / 28. BD*( 2) N 1 - N 2 4.28 14.05 0.313 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 0.98047 -1.22123 28(g),27(g) 2. BD ( 2) N 1 - N 2 0.98047 -0.60374 27(g),28(g),7(g),17(g) 3. BD ( 3) N 1 - N 2 1.00000 -0.41518 4. BD ( 4) N 1 - N 2 1.00000 -0.45178 5. CR ( 1) N 1 0.99951 -14.27327 28(g),17(v),7(g) 6. CR ( 1) N 2 0.99951 -14.27327 28(g),7(v),17(g) 7. RY*( 1) N 1 0.00015 0.83946 8. RY*( 2) N 1 0.00000 3.21220 9. RY*( 3) N 1 0.00000 0.70358 10. RY*( 4) N 1 0.00000 0.67937 11. RY*( 5) N 1 0.00001 0.99723 12. RY*( 6) N 1 0.00000 1.73066 13. RY*( 7) N 1 0.00000 2.10660 14. RY*( 8) N 1 0.00000 2.07656 15. RY*( 9) N 1 0.00000 1.72751 16. RY*( 10) N 1 0.00000 2.52482 17. RY*( 1) N 2 0.00015 0.83946 18. RY*( 2) N 2 0.00000 3.21220 19. RY*( 3) N 2 0.00000 0.70358 20. RY*( 4) N 2 0.00000 0.67937 21. RY*( 5) N 2 0.00001 0.99723 22. RY*( 6) N 2 0.00000 1.73066 23. RY*( 7) N 2 0.00000 2.10660 24. RY*( 8) N 2 0.00000 2.07656 25. RY*( 9) N 2 0.00000 1.72751 26. RY*( 10) N 2 0.00000 2.52482 27. BD*( 1) N 1 - N 2 0.01969 0.77168 28. BD*( 2) N 1 - N 2 0.02003 -0.22535 29. BD*( 3) N 1 - N 2 0.00000 0.09059 30. BD*( 4) N 1 - N 2 0.00000 0.05159 ------------------------------- Total Lewis 5.95996 ( 99.3326%) Valence non-Lewis 0.03972 ( 0.6619%) Rydberg non-Lewis 0.00033 ( 0.0054%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.313335698 0.000000000 0.000000000 2 7 -0.313335698 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.313335698 RMS 0.180904450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313335698 RMS 0.313335698 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 1.85037 ITU= 0 Eigenvalues --- 1.85037 RFO step: Lambda=-5.16192212D-02 EMin= 1.85037111D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11648944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 0.31334 0.00000 0.16474 0.16474 2.22832 Item Value Threshold Converged? Maximum Force 0.313336 0.000450 NO RMS Force 0.313336 0.000300 NO Maximum Displacement 0.082370 0.001800 NO RMS Displacement 0.116489 0.001200 NO Predicted change in Energy=-2.651007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.326482 1.200633 -0.360792 2 7 0 -3.505659 1.200633 -0.360792 --------------------------------------------------------------------- Stoichiometry N2(3) 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 0.589589 2 7 0 0.000000 0.000000 -0.589589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.9117527 51.9117527 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 8 alpha electrons 6 beta electrons nuclear repulsion energy 21.9896417288 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= 8.56D-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: "H:\1styearlab\Sofia_Patri_744_N2_opt_1.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (SGG) (PIU) (?A) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (?A) (SGG) (SGG) (?A) (SGG) (?A) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B) (?B) (SGU) (?B) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0045 S= 1.0015 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 and R2 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -109.265886085 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0082 = 0.0000 = 0.0000 = 1.0000 = 2.0052 S= 1.0017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0052, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.061482947 0.000000000 0.000000000 2 7 -0.061482947 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061482947 RMS 0.035497196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061482947 RMS 0.061482947 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= -2.89D-02 DEPred=-2.65D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9422D-01 Trust test= 1.09D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R1 1.52878 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.52878 RFO step: Lambda= 0.00000000D+00 EMin= 1.52878047D+00 Quartic linear search produced a step of 0.38172. Iteration 1 RMS(Cart)= 0.04446635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22832 0.06148 0.06288 0.00000 0.06288 2.29121 Item Value Threshold Converged? Maximum Force 0.061483 0.000450 NO RMS Force 0.061483 0.000300 NO Maximum Displacement 0.031442 0.001800 NO RMS Displacement 0.044466 0.001200 NO Predicted change in Energy=-8.435590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.309844 1.200633 -0.360792 2 7 0 -3.522298 1.200633 -0.360792 --------------------------------------------------------------------- Stoichiometry N2(3) 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 0.606227 2 7 0 0.000000 0.000000 -0.606227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.1012969 49.1012969 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 8 alpha electrons 6 beta electrons nuclear repulsion energy 21.3861096250 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= 9.72D-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: "H:\1styearlab\Sofia_Patri_744_N2_opt_1.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (?A) (?A) (SGG) (SGG) (?A) (SGG) (?A) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B) (?B) (SGU) (?B) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 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 and R2 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -109.267686314 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0094 = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0056, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001767235 0.000000000 0.000000000 2 7 0.001767235 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767235 RMS 0.001020314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001767235 RMS 0.001767235 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= -1.80D-03 DEPred=-8.44D-04 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 8.3118D-01 1.8865D-01 Trust test= 2.13D+00 RLast= 6.29D-02 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R1 1.00581 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.00581 RFO step: Lambda= 0.00000000D+00 EMin= 1.00580843D+00 Quartic linear search produced a step of -0.03143. Iteration 1 RMS(Cart)= 0.00139753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29121 -0.00177 -0.00198 0.00000 -0.00198 2.28923 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-1.528341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.310367 1.200633 -0.360792 2 7 0 -3.521775 1.200633 -0.360792 --------------------------------------------------------------------- Stoichiometry N2(3) 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 0.605704 2 7 0 0.000000 0.000000 -0.605704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.1861164 49.1861164 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 8 alpha electrons 6 beta electrons nuclear repulsion energy 21.4045732616 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= 9.68D-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: "H:\1styearlab\Sofia_Patri_744_N2_opt_1.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (SGG) (SGG) (SGG) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (?A) (?A) (SGG) (SGG) (?A) (SGG) (?A) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (?B) (?B) (SGU) (?B) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=995061. 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(UB3LYP) = -109.267688060 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0093 = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0056, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002492 0.000000000 0.000000000 2 7 -0.000002492 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002492 RMS 0.000001439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002492 RMS 0.000002492 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= -1.75D-06 DEPred=-1.53D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-03 DXNew= 8.3118D-01 5.9292D-03 Trust test= 1.14D+00 RLast= 1.98D-03 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R1 0.89543 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.89543 RFO step: Lambda= 0.00000000D+00 EMin= 8.95429677D-01 Quartic linear search produced a step of -0.00140. Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28923 0.00000 0.00000 0.00000 0.00000 2.28923 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.468181D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.310367 1.200633 -0.360792 2 7 0 -3.521775 1.200633 -0.360792 --------------------------------------------------------------------- Stoichiometry N2(3) 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 0.605704 2 7 0 0.000000 0.000000 -0.605704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.1861164 49.1861164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (SGG) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (SGG) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -14.47064 -14.46999 -1.07372 -0.63752 -0.48399 Alpha occ. eigenvalues -- -0.46378 -0.43772 -0.18734 Alpha virt. eigenvalues -- -0.08549 0.32676 0.60554 0.61473 0.62100 Alpha virt. eigenvalues -- 0.62105 0.63304 0.71371 0.72809 1.15054 Alpha virt. eigenvalues -- 1.44097 1.44145 1.48109 1.48292 1.86559 Alpha virt. eigenvalues -- 1.86784 2.25516 2.45098 2.45319 2.63618 Alpha virt. eigenvalues -- 3.24185 3.50096 Beta occ. eigenvalues -- -14.44805 -14.44750 -1.02183 -0.52026 -0.41505 Beta occ. eigenvalues -- -0.37881 Beta virt. eigenvalues -- -0.29715 -0.05177 -0.01387 0.36498 0.63370 Beta virt. eigenvalues -- 0.63988 0.65840 0.66043 0.71484 0.74473 Beta virt. eigenvalues -- 0.76921 1.17499 1.48708 1.51656 1.52005 Beta virt. eigenvalues -- 1.52018 1.91549 1.91549 2.32078 2.49869 Beta virt. eigenvalues -- 2.52930 2.70699 3.28556 3.55409 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.47064 -14.46999 -1.07372 -0.63752 -0.48399 1 1 N 1S 0.70188 0.70185 -0.15590 -0.15446 -0.05848 2 2S 0.02525 0.02469 0.35332 0.35893 0.11439 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 -0.00065 -0.00066 -0.19944 0.20408 0.47527 6 3S 0.00210 0.00485 0.21370 0.48836 0.29453 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 0.00018 -0.00121 -0.02941 0.05714 0.20020 10 4XX -0.00600 -0.00631 -0.01324 -0.00772 -0.00092 11 4YY -0.00583 -0.00607 -0.01297 -0.00316 0.00211 12 4ZZ -0.00592 -0.00524 0.02268 -0.01804 -0.01804 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 0.70188 -0.70185 -0.15590 0.15446 -0.05848 17 2S 0.02525 -0.02469 0.35332 -0.35893 0.11439 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 0.00065 -0.00066 0.19944 0.20408 -0.47527 21 3S 0.00210 -0.00485 0.21370 -0.48836 0.29453 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 -0.00018 -0.00121 0.02941 0.05714 -0.20020 25 4XX -0.00600 0.00631 -0.01324 0.00772 -0.00092 26 4YY -0.00583 0.00607 -0.01297 0.00316 0.00211 27 4ZZ -0.00592 0.00524 0.02268 0.01804 -0.01804 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)--O (PIG)--V (SGU)--V Eigenvalues -- -0.46378 -0.43772 -0.18734 -0.08549 0.32676 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.11068 2 2S 0.00000 0.00000 0.00000 0.00000 0.25316 3 2PX 0.00000 0.45537 0.00000 0.50953 0.00000 4 2PY 0.47027 0.00000 0.53148 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.30198 6 3S 0.00000 0.00000 0.00000 0.00000 2.55455 7 3PX 0.00000 0.24956 0.00000 0.48700 0.00000 8 3PY 0.23704 0.00000 0.44890 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.92375 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00426 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00686 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00442 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02996 0.00000 0.02184 0.00000 15 4YZ -0.02401 0.00000 0.02252 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.11068 17 2S 0.00000 0.00000 0.00000 0.00000 -0.25316 18 2PX 0.00000 0.45537 0.00000 -0.50953 0.00000 19 2PY 0.47027 0.00000 -0.53148 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.30198 21 3S 0.00000 0.00000 0.00000 0.00000 -2.55455 22 3PX 0.00000 0.24956 0.00000 -0.48700 0.00000 23 3PY 0.23704 0.00000 -0.44890 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.92375 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00426 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00686 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00442 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02996 0.00000 0.02184 0.00000 30 4YZ 0.02401 0.00000 0.02252 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (SGG)--V (PIU)--V (SGU)--V Eigenvalues -- 0.60554 0.61473 0.62100 0.62105 0.63304 1 1 N 1S 0.02301 0.00000 -0.02171 0.00000 -0.03158 2 2S -0.49135 0.00000 -0.71164 0.00000 -0.15479 3 2PX 0.00000 0.00000 0.00000 0.65818 0.00000 4 2PY 0.00000 0.65056 0.00000 0.00000 0.00000 5 2PZ -0.49340 0.00000 0.22330 0.00000 -0.71243 6 3S 0.80860 0.00000 0.74489 0.00000 -0.30716 7 3PX 0.00000 0.00000 0.00000 -0.63365 0.00000 8 3PY 0.00000 -0.63849 0.00000 0.00000 0.00000 9 3PZ 0.69613 0.00000 -0.57717 0.00000 0.94419 10 4XX -0.10965 0.00000 -0.08953 0.00000 -0.00449 11 4YY -0.11151 0.00000 -0.09574 0.00000 -0.00384 12 4ZZ -0.07072 0.00000 -0.24523 0.00000 -0.26781 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.07332 0.00000 15 4YZ 0.00000 -0.06889 0.00000 0.00000 0.00000 16 2 N 1S 0.02301 0.00000 -0.02171 0.00000 0.03158 17 2S -0.49135 0.00000 -0.71164 0.00000 0.15479 18 2PX 0.00000 0.00000 0.00000 0.65818 0.00000 19 2PY 0.00000 0.65056 0.00000 0.00000 0.00000 20 2PZ 0.49340 0.00000 -0.22330 0.00000 -0.71243 21 3S 0.80860 0.00000 0.74489 0.00000 0.30716 22 3PX 0.00000 0.00000 0.00000 -0.63365 0.00000 23 3PY 0.00000 -0.63849 0.00000 0.00000 0.00000 24 3PZ -0.69613 0.00000 0.57717 0.00000 0.94419 25 4XX -0.10965 0.00000 -0.08953 0.00000 0.00449 26 4YY -0.11151 0.00000 -0.09574 0.00000 0.00384 27 4ZZ -0.07072 0.00000 -0.24523 0.00000 0.26781 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.07332 0.00000 30 4YZ 0.00000 0.06889 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.71371 0.72809 1.15054 1.44097 1.44145 1 1 N 1S 0.00000 0.00000 -0.03748 0.00000 0.00000 2 2S 0.00000 0.00000 -1.23933 0.00000 0.00000 3 2PX 0.00000 -0.67475 0.00000 0.00000 0.19945 4 2PY -0.65783 0.00000 0.00000 0.18963 0.00000 5 2PZ 0.00000 0.00000 0.22495 0.00000 0.00000 6 3S 0.00000 0.00000 5.57382 0.00000 0.00000 7 3PX 0.00000 1.14868 0.00000 0.00000 -0.02642 8 3PY 1.16328 0.00000 0.00000 -0.02524 0.00000 9 3PZ 0.00000 0.00000 -2.64343 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.20046 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.20438 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.10461 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02169 0.00000 0.00000 0.60454 15 4YZ -0.01901 0.00000 0.00000 0.60533 0.00000 16 2 N 1S 0.00000 0.00000 0.03748 0.00000 0.00000 17 2S 0.00000 0.00000 1.23933 0.00000 0.00000 18 2PX 0.00000 0.67475 0.00000 0.00000 0.19945 19 2PY 0.65783 0.00000 0.00000 0.18963 0.00000 20 2PZ 0.00000 0.00000 0.22495 0.00000 0.00000 21 3S 0.00000 0.00000 -5.57382 0.00000 0.00000 22 3PX 0.00000 -1.14868 0.00000 0.00000 -0.02642 23 3PY -1.16328 0.00000 0.00000 -0.02524 0.00000 24 3PZ 0.00000 0.00000 -2.64343 0.00000 0.00000 25 4XX 0.00000 0.00000 0.20046 0.00000 0.00000 26 4YY 0.00000 0.00000 0.20438 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.10461 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02169 0.00000 0.00000 -0.60454 30 4YZ -0.01901 0.00000 0.00000 -0.60533 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.48109 1.48292 1.86559 1.86784 2.25516 1 1 N 1S 0.00000 0.00068 0.00000 0.00015 -0.07185 2 2S 0.00000 -0.00145 0.00000 0.00387 -0.38193 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 0.00311 0.00000 -0.00351 0.36980 6 3S 0.00000 -0.00565 0.00000 -0.01050 0.43589 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 0.00005 0.00000 0.00301 -0.48033 10 4XX 0.00000 0.57904 0.00000 0.65576 -0.56772 11 4YY 0.00000 -0.57669 0.00000 -0.65197 -0.56175 12 4ZZ 0.00000 0.00803 0.00000 0.00585 0.57712 13 4XY 0.66728 0.00000 0.75503 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 0.00068 0.00000 -0.00015 -0.07185 17 2S 0.00000 -0.00145 0.00000 -0.00387 -0.38193 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 -0.00311 0.00000 -0.00351 -0.36980 21 3S 0.00000 -0.00565 0.00000 0.01050 0.43589 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 -0.00005 0.00000 0.00301 0.48033 25 4XX 0.00000 0.57904 0.00000 -0.65576 -0.56772 26 4YY 0.00000 -0.57669 0.00000 0.65197 -0.56175 27 4ZZ 0.00000 0.00803 0.00000 -0.00585 0.57712 28 4XY 0.66728 0.00000 -0.75503 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.45098 2.45319 2.63618 3.24185 3.50096 1 1 N 1S 0.00000 0.00000 -0.02857 -0.27402 -0.33112 2 2S 0.00000 0.00000 0.01308 1.15734 0.68830 3 2PX 0.00000 -0.11794 0.00000 0.00000 0.00000 4 2PY -0.11665 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.80300 -0.10557 0.32157 6 3S 0.00000 0.00000 2.98134 0.88392 3.23419 7 3PX 0.00000 -0.42190 0.00000 0.00000 0.00000 8 3PY -0.42415 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.73363 -0.00780 -0.99449 10 4XX 0.00000 0.00000 -0.48557 -0.87910 -1.06862 11 4YY 0.00000 0.00000 -0.48254 -0.88358 -1.07158 12 4ZZ 0.00000 0.00000 1.33806 -0.94702 -1.17130 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.00430 0.00000 0.00000 0.00000 15 4YZ 1.00434 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.02857 -0.27402 0.33112 17 2S 0.00000 0.00000 -0.01308 1.15734 -0.68830 18 2PX 0.00000 0.11794 0.00000 0.00000 0.00000 19 2PY 0.11665 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.80300 0.10557 0.32157 21 3S 0.00000 0.00000 -2.98134 0.88392 -3.23419 22 3PX 0.00000 0.42190 0.00000 0.00000 0.00000 23 3PY 0.42415 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.73363 0.00780 -0.99449 25 4XX 0.00000 0.00000 0.48557 -0.87910 1.06862 26 4YY 0.00000 0.00000 0.48254 -0.88358 1.07158 27 4ZZ 0.00000 0.00000 -1.33806 -0.94702 1.17130 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.00430 0.00000 0.00000 0.00000 30 4YZ 1.00434 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44805 -14.44750 -1.02183 -0.52026 -0.41505 1 1 N 1S 0.70225 0.70226 -0.15406 -0.15605 0.00000 2 2S 0.02369 0.02324 0.33711 0.34533 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44587 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00083 -0.00101 -0.20314 0.16859 0.00000 6 3S 0.00166 0.00298 0.22119 0.53408 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25660 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00028 -0.00054 -0.03809 0.06027 0.00000 10 4XX -0.00517 -0.00538 -0.00683 0.00374 0.00000 11 4YY -0.00533 -0.00556 -0.01665 -0.00921 0.00000 12 4ZZ -0.00549 -0.00464 0.02030 -0.03155 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03651 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70225 -0.70226 -0.15406 0.15605 0.00000 17 2S 0.02369 -0.02324 0.33711 -0.34533 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.44587 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00083 -0.00101 0.20314 0.16859 0.00000 21 3S 0.00166 -0.00298 0.22119 -0.53408 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.25660 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00028 -0.00054 0.03809 0.06027 0.00000 25 4XX -0.00517 0.00538 -0.00683 -0.00374 0.00000 26 4YY -0.00533 0.00556 -0.01665 0.00921 0.00000 27 4ZZ -0.00549 0.00464 0.02030 0.03155 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03651 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.37881 -0.29715 -0.05177 -0.01387 0.36498 1 1 N 1S 0.00000 -0.05818 0.00000 0.00000 -0.10574 2 2S 0.00000 0.08570 0.00000 0.00000 0.24157 3 2PX 0.00000 0.00000 0.50287 0.00000 0.00000 4 2PY 0.43840 0.00000 0.00000 0.49239 0.00000 5 2PZ 0.00000 0.44578 0.00000 0.00000 -0.25715 6 3S 0.00000 0.34504 0.00000 0.00000 2.64028 7 3PX 0.00000 0.00000 0.50480 0.00000 0.00000 8 3PY 0.26325 0.00000 0.00000 0.52229 0.00000 9 3PZ 0.00000 0.23347 0.00000 0.00000 -2.02485 10 4XX 0.00000 0.00133 0.00000 0.00000 0.00894 11 4YY 0.00000 -0.00511 0.00000 0.00000 -0.00200 12 4ZZ 0.00000 -0.02851 0.00000 0.00000 0.02393 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01088 0.00000 0.00000 15 4YZ -0.03724 0.00000 0.00000 0.01046 0.00000 16 2 N 1S 0.00000 -0.05818 0.00000 0.00000 0.10574 17 2S 0.00000 0.08570 0.00000 0.00000 -0.24157 18 2PX 0.00000 0.00000 -0.50287 0.00000 0.00000 19 2PY 0.43840 0.00000 0.00000 -0.49239 0.00000 20 2PZ 0.00000 -0.44578 0.00000 0.00000 -0.25715 21 3S 0.00000 0.34504 0.00000 0.00000 -2.64028 22 3PX 0.00000 0.00000 -0.50480 0.00000 0.00000 23 3PY 0.26325 0.00000 0.00000 -0.52229 0.00000 24 3PZ 0.00000 -0.23347 0.00000 0.00000 -2.02485 25 4XX 0.00000 0.00133 0.00000 0.00000 -0.00894 26 4YY 0.00000 -0.00511 0.00000 0.00000 0.00200 27 4ZZ 0.00000 -0.02851 0.00000 0.00000 -0.02393 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01088 0.00000 0.00000 30 4YZ 0.03724 0.00000 0.00000 0.01046 0.00000 11 12 13 14 15 (PIU)--V (SGG)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.63370 0.63988 0.65840 0.66043 0.71484 1 1 N 1S 0.00000 0.02414 0.00000 0.01983 -0.03412 2 2S 0.00000 0.62332 0.00000 -0.61178 -0.14683 3 2PX 0.66230 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.66627 0.00000 0.00000 5 2PZ 0.00000 -0.31488 0.00000 -0.46764 -0.73856 6 3S 0.00000 -0.59029 0.00000 0.91996 -0.14255 7 3PX -0.63087 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.62808 0.00000 0.00000 9 3PZ 0.00000 0.69871 0.00000 0.56650 0.80441 10 4XX 0.00000 0.07566 0.00000 -0.14026 -0.00815 11 4YY 0.00000 0.08187 0.00000 -0.13251 -0.01272 12 4ZZ 0.00000 0.22076 0.00000 -0.11520 -0.27415 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.07570 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07795 0.00000 0.00000 16 2 N 1S 0.00000 0.02414 0.00000 0.01983 0.03412 17 2S 0.00000 0.62332 0.00000 -0.61178 0.14683 18 2PX 0.66230 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.66627 0.00000 0.00000 20 2PZ 0.00000 0.31488 0.00000 0.46764 -0.73856 21 3S 0.00000 -0.59029 0.00000 0.91996 0.14255 22 3PX -0.63087 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.62808 0.00000 0.00000 24 3PZ 0.00000 -0.69871 0.00000 -0.56650 0.80441 25 4XX 0.00000 0.07566 0.00000 -0.14026 0.00815 26 4YY 0.00000 0.08187 0.00000 -0.13251 0.01272 27 4ZZ 0.00000 0.22076 0.00000 -0.11520 0.27415 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.07570 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07795 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.74473 0.76921 1.17499 1.48708 1.51656 1 1 N 1S 0.00000 0.00000 -0.03735 0.00000 0.00000 2 2S 0.00000 0.00000 -1.24136 0.00000 0.00000 3 2PX -0.68086 0.00000 0.00000 0.20714 0.00000 4 2PY 0.00000 -0.68833 0.00000 0.00000 0.21032 5 2PZ 0.00000 0.00000 0.22206 0.00000 0.00000 6 3S 0.00000 0.00000 5.57360 0.00000 0.00000 7 3PX 1.14206 0.00000 0.00000 -0.02546 0.00000 8 3PY 0.00000 1.13482 0.00000 0.00000 -0.02675 9 3PZ 0.00000 0.00000 -2.63377 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.21275 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.20934 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.10244 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01984 0.00000 0.00000 0.60389 0.00000 15 4YZ 0.00000 -0.02152 0.00000 0.00000 0.60356 16 2 N 1S 0.00000 0.00000 0.03735 0.00000 0.00000 17 2S 0.00000 0.00000 1.24136 0.00000 0.00000 18 2PX 0.68086 0.00000 0.00000 0.20714 0.00000 19 2PY 0.00000 0.68833 0.00000 0.00000 0.21032 20 2PZ 0.00000 0.00000 0.22206 0.00000 0.00000 21 3S 0.00000 0.00000 -5.57360 0.00000 0.00000 22 3PX -1.14206 0.00000 0.00000 -0.02546 0.00000 23 3PY 0.00000 -1.13482 0.00000 0.00000 -0.02675 24 3PZ 0.00000 0.00000 -2.63377 0.00000 0.00000 25 4XX 0.00000 0.00000 0.21275 0.00000 0.00000 26 4YY 0.00000 0.00000 0.20934 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.10244 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01984 0.00000 0.00000 -0.60389 0.00000 30 4YZ 0.00000 -0.02152 0.00000 0.00000 -0.60356 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.52005 1.52018 1.91549 1.91549 2.32078 1 1 N 1S 0.00384 0.00000 0.00000 0.00461 -0.07297 2 2S 0.00022 0.00000 0.00000 -0.01237 -0.36409 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 -0.01250 0.00000 0.00000 0.01309 0.37180 6 3S -0.01102 0.00000 0.00000 -0.07153 0.42604 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 0.01571 0.00000 0.00000 0.03616 -0.47330 10 4XX 0.59024 0.00000 0.00000 0.66600 -0.55402 11 4YY -0.56521 0.00000 0.00000 -0.64148 -0.57624 12 4ZZ -0.00853 0.00000 0.00000 -0.01143 0.57817 13 4XY 0.00000 0.66728 0.75503 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 0.00384 0.00000 0.00000 -0.00461 -0.07297 17 2S 0.00022 0.00000 0.00000 0.01237 -0.36409 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 0.01250 0.00000 0.00000 0.01309 -0.37180 21 3S -0.01102 0.00000 0.00000 0.07153 0.42604 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 -0.01571 0.00000 0.00000 0.03616 0.47330 25 4XX 0.59024 0.00000 0.00000 -0.66600 -0.55402 26 4YY -0.56521 0.00000 0.00000 0.64148 -0.57624 27 4ZZ -0.00853 0.00000 0.00000 0.01143 0.57817 28 4XY 0.00000 0.66728 -0.75503 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.49869 2.52930 2.70699 3.28556 3.55409 1 1 N 1S 0.00000 0.00000 -0.03273 -0.27389 -0.33046 2 2S 0.00000 0.00000 0.03043 1.16396 0.69686 3 2PX -0.11116 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.11214 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.79771 -0.10324 0.33674 6 3S 0.00000 0.00000 2.97669 0.87640 3.17287 7 3PX -0.41892 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41716 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.71855 -0.01101 -0.96725 10 4XX 0.00000 0.00000 -0.48865 -0.87742 -1.05843 11 4YY 0.00000 0.00000 -0.50711 -0.88008 -1.06550 12 4ZZ 0.00000 0.00000 1.32164 -0.94783 -1.18799 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.00451 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.00448 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03273 -0.27389 0.33046 17 2S 0.00000 0.00000 -0.03043 1.16396 -0.69686 18 2PX 0.11116 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.11214 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.79771 0.10324 0.33674 21 3S 0.00000 0.00000 -2.97669 0.87640 -3.17287 22 3PX 0.41892 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41716 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.71855 0.01101 -0.96725 25 4XX 0.00000 0.00000 0.48865 -0.87742 1.05843 26 4YY 0.00000 0.00000 0.50711 -0.88008 1.06550 27 4ZZ 0.00000 0.00000 -1.32164 -0.94783 1.18799 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.00451 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.00448 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03680 2 2S -0.08216 0.26800 3 2PX 0.00000 0.00000 0.20736 4 2PY 0.00000 0.00000 0.00000 0.50363 5 2PZ -0.02914 0.05712 0.00000 0.00000 0.30731 6 3S -0.12110 0.28465 0.00000 0.00000 0.19703 7 3PX 0.00000 0.00000 0.11364 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.35006 0.00000 9 3PZ -0.01667 0.03299 0.00000 0.00000 0.11268 10 4XX -0.00533 -0.00786 0.00000 0.00000 0.00063 11 4YY -0.00597 -0.00577 0.00000 0.00000 0.00295 12 4ZZ -0.00753 -0.00080 0.00000 0.00000 -0.01677 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01364 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00068 0.00000 16 2 N 1S 0.00391 -0.00594 0.00000 0.00000 0.03483 17 2S -0.00594 0.00912 0.00000 0.00000 -0.08935 18 2PX 0.00000 0.00000 0.20736 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.06132 0.00000 20 2PZ -0.03483 0.08935 0.00000 0.00000 -0.22401 21 3S 0.02296 -0.06616 0.00000 0.00000 -0.00230 22 3PX 0.00000 0.00000 0.11364 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12711 0.00000 24 3PZ -0.00268 0.00797 0.00000 0.00000 -0.08935 25 4XX 0.00115 -0.00201 0.00000 0.00000 0.00378 26 4YY 0.00158 -0.00320 0.00000 0.00000 0.00423 27 4ZZ -0.00574 0.01241 0.00000 0.00000 -0.00942 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01364 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02326 0.00000 6 7 8 9 10 6 3S 0.37094 7 3PX 0.00000 0.06228 8 3PY 0.00000 0.00000 0.25770 9 3PZ 0.08058 0.00000 0.00000 0.04421 10 4XX -0.00691 0.00000 0.00000 -0.00023 0.00031 11 4YY -0.00374 0.00000 0.00000 0.00063 0.00027 12 4ZZ -0.00932 0.00000 0.00000 -0.00531 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00748 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00442 0.00000 0.00000 16 2 N 1S 0.02296 0.00000 0.00000 0.00268 0.00115 17 2S -0.06616 0.00000 0.00000 -0.00797 -0.00201 18 2PX 0.00000 0.11364 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.12711 0.00000 0.00000 20 2PZ 0.00230 0.00000 0.00000 -0.08935 -0.00378 21 3S -0.10610 0.00000 0.00000 0.02478 0.00069 22 3PX 0.00000 0.06228 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.14533 0.00000 0.00000 24 3PZ -0.02478 0.00000 0.00000 -0.03768 -0.00064 25 4XX 0.00069 0.00000 0.00000 0.00064 0.00011 26 4YY -0.00059 0.00000 0.00000 0.00098 0.00014 27 4ZZ 0.00836 0.00000 0.00000 -0.00326 -0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00748 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01580 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00025 12 4ZZ -0.00021 0.00123 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 N 1S 0.00158 -0.00574 0.00000 0.00000 0.00000 17 2S -0.00320 0.01241 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01364 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02326 20 2PZ -0.00423 0.00942 0.00000 0.00000 0.00000 21 3S -0.00059 0.00836 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00748 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01580 24 3PZ -0.00098 0.00326 0.00000 0.00000 0.00000 25 4XX 0.00014 -0.00042 0.00000 0.00000 0.00000 26 4YY 0.00016 -0.00039 0.00000 0.00000 0.00000 27 4ZZ -0.00039 0.00052 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 -0.00090 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 17 18 19 20 16 2 N 1S 1.03680 17 2S -0.08216 0.26800 18 2PX 0.00000 0.00000 0.20736 19 2PY 0.00000 0.00000 0.00000 0.50363 20 2PZ 0.02914 -0.05712 0.00000 0.00000 0.30731 21 3S -0.12110 0.28465 0.00000 0.00000 -0.19703 22 3PX 0.00000 0.00000 0.11364 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.35006 0.00000 24 3PZ 0.01667 -0.03299 0.00000 0.00000 0.11268 25 4XX -0.00533 -0.00786 0.00000 0.00000 -0.00063 26 4YY -0.00597 -0.00577 0.00000 0.00000 -0.00295 27 4ZZ -0.00753 -0.00080 0.00000 0.00000 0.01677 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01364 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00068 0.00000 21 22 23 24 25 21 3S 0.37094 22 3PX 0.00000 0.06228 23 3PY 0.00000 0.00000 0.25770 24 3PZ -0.08058 0.00000 0.00000 0.04421 25 4XX -0.00691 0.00000 0.00000 0.00023 0.00031 26 4YY -0.00374 0.00000 0.00000 -0.00063 0.00027 27 4ZZ -0.00932 0.00000 0.00000 0.00531 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00748 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00442 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00025 27 4ZZ -0.00021 0.00123 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03440 2 2S -0.07287 0.23400 3 2PX 0.00000 0.00000 0.19880 4 2PY 0.00000 0.00000 0.00000 0.19219 5 2PZ 0.00369 -0.01030 0.00000 0.00000 0.06969 6 3S -0.11416 0.25911 0.00000 0.00000 0.04510 7 3PX 0.00000 0.00000 0.11441 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11541 0.00000 9 3PZ -0.00372 0.00797 0.00000 0.00000 0.01790 10 4XX -0.00694 -0.00126 0.00000 0.00000 0.00203 11 4YY -0.00365 -0.00905 0.00000 0.00000 0.00184 12 4ZZ -0.00531 -0.00429 0.00000 0.00000 -0.00943 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01628 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01633 0.00000 16 2 N 1S -0.00063 0.00227 0.00000 0.00000 0.05773 17 2S 0.00227 -0.00559 0.00000 0.00000 -0.12669 18 2PX 0.00000 0.00000 0.19880 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.19219 0.00000 20 2PZ -0.05773 0.12669 0.00000 0.00000 -0.01284 21 3S 0.04834 -0.10990 0.00000 0.00000 -0.13497 22 3PX 0.00000 0.00000 0.11441 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11541 0.00000 24 3PZ -0.01585 0.03364 0.00000 0.00000 0.00242 25 4XX 0.00178 -0.00359 0.00000 0.00000 0.00076 26 4YY 0.00129 -0.00243 0.00000 0.00000 0.00493 27 4ZZ -0.00865 0.01772 0.00000 0.00000 0.00120 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01628 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01633 0.00000 6 7 8 9 10 6 3S 0.33418 7 3PX 0.00000 0.06584 8 3PY 0.00000 0.00000 0.06930 9 3PZ 0.02376 0.00000 0.00000 0.00508 10 4XX 0.00046 0.00000 0.00000 0.00049 0.00012 11 4YY -0.00863 0.00000 0.00000 0.00008 0.00014 12 4ZZ -0.01239 0.00000 0.00000 -0.00267 -0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00937 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00980 0.00000 0.00000 16 2 N 1S 0.04834 0.00000 0.00000 0.01585 0.00178 17 2S -0.10990 0.00000 0.00000 -0.03364 -0.00359 18 2PX 0.00000 0.11441 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11541 0.00000 0.00000 20 2PZ 0.13497 0.00000 0.00000 0.00242 -0.00076 21 3S -0.23633 0.00000 0.00000 -0.04061 -0.00350 22 3PX 0.00000 0.06584 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06930 0.00000 0.00000 24 3PZ 0.04061 0.00000 0.00000 0.00218 -0.00003 25 4XX -0.00350 0.00000 0.00000 0.00003 0.00003 26 4YY 0.00125 0.00000 0.00000 0.00119 0.00015 27 4ZZ 0.02135 0.00000 0.00000 0.00112 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00937 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00980 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ 0.00001 0.00146 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00133 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 16 2 N 1S 0.00129 -0.00865 0.00000 0.00000 0.00000 17 2S -0.00243 0.01772 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01628 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01633 20 2PZ -0.00493 -0.00120 0.00000 0.00000 0.00000 21 3S 0.00125 0.02135 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00937 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00980 24 3PZ -0.00119 -0.00112 0.00000 0.00000 0.00000 25 4XX 0.00015 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00063 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.00058 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 -0.00133 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00139 16 17 18 19 20 16 2 N 1S 1.03440 17 2S -0.07287 0.23400 18 2PX 0.00000 0.00000 0.19880 19 2PY 0.00000 0.00000 0.00000 0.19219 20 2PZ -0.00369 0.01030 0.00000 0.00000 0.06969 21 3S -0.11416 0.25911 0.00000 0.00000 -0.04510 22 3PX 0.00000 0.00000 0.11441 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11541 0.00000 24 3PZ 0.00372 -0.00797 0.00000 0.00000 0.01790 25 4XX -0.00694 -0.00126 0.00000 0.00000 -0.00203 26 4YY -0.00365 -0.00905 0.00000 0.00000 -0.00184 27 4ZZ -0.00531 -0.00429 0.00000 0.00000 0.00943 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01628 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01633 0.00000 21 22 23 24 25 21 3S 0.33418 22 3PX 0.00000 0.06584 23 3PY 0.00000 0.00000 0.06930 24 3PZ -0.02376 0.00000 0.00000 0.00508 25 4XX 0.00046 0.00000 0.00000 -0.00049 0.00012 26 4YY -0.00863 0.00000 0.00000 -0.00008 0.00014 27 4ZZ -0.01239 0.00000 0.00000 0.00267 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00937 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00980 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00042 27 4ZZ 0.00001 0.00146 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00133 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07120 2 2S -0.03445 0.50199 3 2PX 0.00000 0.00000 0.40616 4 2PY 0.00000 0.00000 0.00000 0.69582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37700 6 3S -0.04043 0.42169 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11843 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24171 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06781 10 4XX -0.00062 -0.00580 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00943 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00324 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 -0.00005 0.00000 0.00000 -0.00267 17 2S -0.00005 0.00056 0.00000 0.00000 0.04993 18 2PX 0.00000 0.00000 0.03490 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01125 0.00000 20 2PZ -0.00267 0.04993 0.00000 0.00000 0.06942 21 3S 0.00418 -0.05801 0.00000 0.00000 0.03084 22 3PX 0.00000 0.00000 0.04860 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00249 0.00000 24 3PZ -0.00222 0.02230 0.00000 0.00000 0.01442 25 4XX 0.00000 -0.00047 0.00000 0.00000 -0.00054 26 4YY 0.00000 -0.00048 0.00000 0.00000 -0.00108 27 4ZZ -0.00110 0.01174 0.00000 0.00000 0.00346 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00649 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00858 0.00000 6 7 8 9 10 6 3S 0.70512 7 3PX 0.00000 0.12812 8 3PY 0.00000 0.00000 0.32700 9 3PZ 0.00000 0.00000 0.00000 0.04930 10 4XX -0.00432 0.00000 0.00000 0.00000 0.00043 11 4YY -0.00829 0.00000 0.00000 0.00000 0.00013 12 4ZZ -0.01455 0.00000 0.00000 0.00000 -0.00009 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 0.00418 0.00000 0.00000 -0.00222 0.00000 17 2S -0.05801 0.00000 0.00000 0.02230 -0.00047 18 2PX 0.00000 0.04860 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00249 0.00000 0.00000 20 2PZ 0.03084 0.00000 0.00000 0.01442 -0.00054 21 3S -0.19646 0.00000 0.00000 0.00957 -0.00078 22 3PX 0.00000 0.07351 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04362 0.00000 0.00000 24 3PZ 0.00957 0.00000 0.00000 0.00226 -0.00031 25 4XX -0.00078 0.00000 0.00000 -0.00031 0.00002 26 4YY 0.00018 0.00000 0.00000 -0.00100 0.00001 27 4ZZ 0.01212 0.00000 0.00000 0.00093 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00359 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00546 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00067 12 4ZZ -0.00007 0.00269 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00223 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 16 2 N 1S 0.00000 -0.00110 0.00000 0.00000 0.00000 17 2S -0.00048 0.01174 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00649 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00858 20 2PZ -0.00108 0.00346 0.00000 0.00000 0.00000 21 3S 0.00018 0.01212 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00359 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00546 24 3PZ -0.00100 0.00093 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00022 0.00000 0.00000 0.00000 27 4ZZ -0.00022 -0.00003 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 0.00088 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 17 18 19 20 16 2 N 1S 2.07120 17 2S -0.03445 0.50199 18 2PX 0.00000 0.00000 0.40616 19 2PY 0.00000 0.00000 0.00000 0.69582 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37700 21 3S -0.04043 0.42169 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11843 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24171 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06781 25 4XX -0.00062 -0.00580 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00943 0.00000 0.00000 0.00000 27 4ZZ -0.00065 -0.00324 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 0.70512 22 3PX 0.00000 0.12812 23 3PY 0.00000 0.00000 0.32700 24 3PZ 0.00000 0.00000 0.00000 0.04930 25 4XX -0.00432 0.00000 0.00000 0.00000 0.00043 26 4YY -0.00829 0.00000 0.00000 0.00000 0.00013 27 4ZZ -0.01455 0.00000 0.00000 0.00000 -0.00009 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 0.00067 27 4ZZ -0.00007 0.00269 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00223 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99272 0.99629 0.99643 -0.00014 2 2S 0.89629 0.47020 0.42609 0.04411 3 2PX 0.61457 0.31137 0.30321 0.00816 4 2PY 0.95486 0.65809 0.29677 0.36132 5 2PZ 0.60858 0.46948 0.13911 0.33037 6 3S 0.86087 0.46514 0.39572 0.06942 7 3PX 0.37225 0.18284 0.18941 -0.00658 8 3PY 0.52806 0.33239 0.19567 0.13672 9 3PZ 0.16306 0.10958 0.05348 0.05610 10 4XX -0.01244 -0.01032 -0.00212 -0.00820 11 4YY -0.01999 -0.00765 -0.01235 0.00470 12 4ZZ 0.01090 0.00727 0.00363 0.00363 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01318 0.00580 0.00738 -0.00158 15 4YZ 0.01708 0.00952 0.00756 0.00196 16 2 N 1S 1.99272 0.99629 0.99643 -0.00014 17 2S 0.89629 0.47020 0.42609 0.04411 18 2PX 0.61457 0.31137 0.30321 0.00816 19 2PY 0.95486 0.65809 0.29677 0.36132 20 2PZ 0.60858 0.46948 0.13911 0.33037 21 3S 0.86087 0.46514 0.39572 0.06942 22 3PX 0.37225 0.18284 0.18941 -0.00658 23 3PY 0.52806 0.33239 0.19567 0.13672 24 3PZ 0.16306 0.10958 0.05348 0.05610 25 4XX -0.01244 -0.01032 -0.00212 -0.00820 26 4YY -0.01999 -0.00765 -0.01235 0.00470 27 4ZZ 0.01090 0.00727 0.00363 0.00363 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01318 0.00580 0.00738 -0.00158 30 4YZ 0.01708 0.00952 0.00756 0.00196 Condensed to atoms (all electrons): 1 2 1 N 6.724909 0.275091 2 N 0.275091 6.724909 Atomic-Atomic Spin Densities. 1 2 1 N 1.228979 -0.228979 2 N -0.228979 1.228979 Mulliken charges and spin densities: 1 2 1 N 0.000000 1.000000 2 N 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 1.000000 2 N 0.000000 1.000000 Electronic spatial extent (au): = 41.7681 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= -10.1938 YY= -11.3777 ZZ= -9.9374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3092 YY= -0.8747 ZZ= 0.5656 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= -8.2751 YYYY= -9.7358 ZZZZ= -29.6913 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0018 XXZZ= -6.3579 YYZZ= -7.4124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.140457326159D+01 E-N=-2.982314087660D+02 KE= 1.082563151197D+02 Symmetry AG KE= 5.066428581422D+01 Symmetry B1G KE= 1.666344908658D-34 Symmetry B2G KE= 1.636238448617D-32 Symmetry B3G KE= 2.210505765161D+00 Symmetry AU KE= 3.686224957437D-34 Symmetry B1U KE= 4.871240582893D+01 Symmetry B2U KE= 3.351348389957D+00 Symmetry B3U KE= 3.317769321388D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.470641 21.950287 2 (SGU)--O -14.469987 21.954287 3 (SGG)--O -1.073718 2.357886 4 (SGU)--O -0.637517 2.424723 5 (SGG)--O -0.483990 2.078324 6 (PIU)--O -0.463777 1.745639 7 (PIU)--O -0.437716 1.678753 8 (PIG)--O -0.187339 2.210506 9 (PIG)--V -0.085493 2.100915 10 (SGU)--V 0.326761 2.227725 11 (SGG)--V 0.605537 2.120671 12 (PIU)--V 0.614732 2.403186 13 (SGG)--V 0.621003 1.511965 14 (PIU)--V 0.621054 2.458587 15 (SGU)--V 0.633036 3.197409 16 (PIG)--V 0.713713 2.491739 17 (PIG)--V 0.728089 2.599948 18 (SGU)--V 1.150538 2.434632 19 (PIU)--V 1.440966 2.802731 20 (PIU)--V 1.441455 2.814217 21 (DLTG)--V 1.481091 2.616431 22 (DLTG)--V 1.482923 2.616478 23 (DLTU)--V 1.865589 3.035022 24 (DLTU)--V 1.867841 3.035031 25 (SGG)--V 2.255164 3.828045 26 (PIG)--V 2.450979 3.759350 27 (PIG)--V 2.453194 3.760732 28 (SGU)--V 2.636178 5.066462 29 (SGG)--V 3.241853 8.854487 30 (SGU)--V 3.500957 9.308349 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -14.448054 21.978598 2 (SGU)--O -14.447497 21.983849 3 (SGG)--O -1.021831 2.299191 4 (SGU)--O -0.520262 2.349546 5 (PIU)--O -0.415054 1.639016 6 (PIU)--O -0.378810 1.605709 7 (SGG)--V -0.297152 1.909001 8 (PIG)--V -0.051772 2.066424 9 (PIG)--V -0.013868 2.015888 10 (SGU)--V 0.364983 1.999782 11 (PIU)--V 0.633703 2.488977 12 (SGG)--V 0.639882 1.555987 13 (PIU)--V 0.658398 2.518613 14 (SGG)--V 0.660431 2.236837 15 (SGU)--V 0.714845 3.424691 16 (PIG)--V 0.744730 2.639832 17 (PIG)--V 0.769215 2.689363 18 (SGU)--V 1.174985 2.447101 19 (PIU)--V 1.487079 2.823563 20 (PIU)--V 1.516555 2.827235 21 (DLTG)--V 1.520051 2.617271 22 (DLTG)--V 1.520179 2.616431 23 (DLTU)--V 1.915489 3.035022 24 (DLTU)--V 1.915489 3.036583 25 (SGG)--V 2.320777 3.844327 26 (PIG)--V 2.498688 3.755339 27 (PIG)--V 2.529300 3.756343 28 (SGU)--V 2.706985 5.067326 29 (SGG)--V 3.285562 8.876930 30 (SGU)--V 3.554088 9.339742 Total kinetic energy from orbitals= 1.082563151197D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.23043 37.22689 13.28348 12.41755 2 N(14) 0.23043 37.22689 13.28348 12.41755 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.344470 0.787690 0.556780 2 Atom -1.344470 0.787690 0.556780 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3445 -51.853 -18.503 -17.296 1.0000 0.0000 0.0000 1 N(14) Bbb 0.5568 21.474 7.662 7.163 0.0000 0.0000 1.0000 Bcc 0.7877 30.379 10.840 10.133 0.0000 1.0000 0.0000 Baa -1.3445 -51.853 -18.503 -17.296 1.0000 0.0000 0.0000 2 N(14) Bbb 0.5568 21.474 7.662 7.163 0.0000 0.0000 1.0000 Bcc 0.7877 30.379 10.840 10.133 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: N2_opt_1 Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99962 2 N 1 S Val( 2S) 1.54803 3 N 1 S Ryd( 3S) 0.00881 4 N 1 S Ryd( 4S) 0.00005 5 N 1 px Val( 2p) 0.99680 6 N 1 px Ryd( 3p) 0.00020 7 N 1 py Val( 2p) 1.49184 8 N 1 py Ryd( 3p) 0.00526 9 N 1 pz Val( 2p) 0.93329 10 N 1 pz Ryd( 3p) 0.00906 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00300 13 N 1 dyz Ryd( 3d) 0.00289 14 N 1 dx2y2 Ryd( 3d) 0.00009 15 N 1 dz2 Ryd( 3d) 0.00105 16 N 2 S Cor( 1S) 1.99962 17 N 2 S Val( 2S) 1.54803 18 N 2 S Ryd( 3S) 0.00881 19 N 2 S Ryd( 4S) 0.00005 20 N 2 px Val( 2p) 0.99680 21 N 2 px Ryd( 3p) 0.00020 22 N 2 py Val( 2p) 1.49184 23 N 2 py Ryd( 3p) 0.00526 24 N 2 pz Val( 2p) 0.93329 25 N 2 pz Ryd( 3p) 0.00906 26 N 2 dxy Ryd( 3d) 0.00000 27 N 2 dxz Ryd( 3d) 0.00300 28 N 2 dyz Ryd( 3d) 0.00289 29 N 2 dx2y2 Ryd( 3d) 0.00009 30 N 2 dz2 Ryd( 3d) 0.00105 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99962 4.96997 0.03041 7.00000 N 2 0.00000 1.99962 4.96997 0.03041 7.00000 ======================================================================= * Total * 0.00000 3.99924 9.93994 0.06083 14.00000 Natural Population -------------------------------------------------------- Core 3.99924 ( 99.9809% of 4) Valence 9.93994 ( 99.3994% of 10) Natural Minimal Basis 13.93917 ( 99.5655% of 14) Natural Rydberg Basis 0.06083 ( 0.4345% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.55)2p( 3.42)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.55)2p( 3.42)3S( 0.01)3p( 0.01)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99990 -14.35111 2 N 1 S Val( 2S) 0.82972 -0.68774 3 N 1 S Ryd( 3S) 0.00760 0.88307 4 N 1 S Ryd( 4S) 0.00003 3.32007 5 N 1 px Val( 2p) 0.49862 -0.25194 6 N 1 px Ryd( 3p) 0.00018 0.67411 7 N 1 py Val( 2p) 0.99372 -0.31862 8 N 1 py Ryd( 3p) 0.00526 0.66501 9 N 1 pz Val( 2p) 0.65732 -0.26679 10 N 1 pz Ryd( 3p) 0.00484 0.60972 11 N 1 dxy Ryd( 3d) 0.00000 1.67334 12 N 1 dxz Ryd( 3d) 0.00121 1.93812 13 N 1 dyz Ryd( 3d) 0.00103 1.93825 14 N 1 dx2y2 Ryd( 3d) 0.00001 1.67537 15 N 1 dz2 Ryd( 3d) 0.00060 2.41038 16 N 2 S Cor( 1S) 0.99990 -14.35111 17 N 2 S Val( 2S) 0.82972 -0.68774 18 N 2 S Ryd( 3S) 0.00760 0.88307 19 N 2 S Ryd( 4S) 0.00003 3.32007 20 N 2 px Val( 2p) 0.49862 -0.25194 21 N 2 px Ryd( 3p) 0.00018 0.67411 22 N 2 py Val( 2p) 0.99372 -0.31862 23 N 2 py Ryd( 3p) 0.00526 0.66501 24 N 2 pz Val( 2p) 0.65732 -0.26679 25 N 2 pz Ryd( 3p) 0.00484 0.60972 26 N 2 dxy Ryd( 3d) 0.00000 1.67334 27 N 2 dxz Ryd( 3d) 0.00121 1.93812 28 N 2 dyz Ryd( 3d) 0.00103 1.93825 29 N 2 dx2y2 Ryd( 3d) 0.00001 1.67537 30 N 2 dz2 Ryd( 3d) 0.00060 2.41038 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.50000 0.99990 2.97937 0.02074 4.00000 N 2 -0.50000 0.99990 2.97937 0.02074 4.00000 ======================================================================= * Total * -1.00000 1.99979 5.95873 0.04147 8.00000 Natural Population -------------------------------------------------------- Core 1.99979 ( 99.9896% of 2) Valence 5.95873 ( 99.3122% of 6) Natural Minimal Basis 7.95853 ( 99.4816% of 8) Natural Rydberg Basis 0.04147 ( 0.5184% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.83)2p( 2.15)3S( 0.01)3p( 0.01) N 2 [core]2S( 0.83)2p( 2.15)3S( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 7.98248 0.01752 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99979 ( 99.990% of 2) Valence Lewis 5.98269 ( 99.711% of 6) ================== ============================ Total Lewis 7.98248 ( 99.781% of 8) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 8) Rydberg non-Lewis 0.01748 ( 0.219% of 8) ================== ============================ Total non-Lewis 0.01752 ( 0.219% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) 0.0000 -0.5749 0.0962 -0.0006 0.0000 0.0000 0.0000 0.0000 0.8083 0.0754 0.0000 0.0000 0.0000 -0.0009 -0.0339 ( 50.00%) 0.7071* N 2 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) 0.0000 -0.5749 0.0962 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8083 -0.0754 0.0000 0.0000 0.0000 -0.0009 -0.0339 2. (1.00000) 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 0.9986 0.0187 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 0.9986 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0491 0.0000 0.0000 0.0000 3. (0.99990) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99990) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99679) LP ( 1) N 1 s( 66.83%)p 0.50( 33.16%)d 0.00( 0.00%) -0.0002 0.8164 0.0418 0.0001 0.0000 0.0000 0.0000 0.0000 0.5759 -0.0036 0.0000 0.0000 0.0000 -0.0030 -0.0043 6. (0.99456) LP ( 2) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0278 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0000 0.0000 7. (0.99679) LP ( 1) N 2 s( 66.83%)p 0.50( 33.16%)d 0.00( 0.00%) -0.0002 0.8164 0.0418 0.0001 0.0000 0.0000 0.0000 0.0000 -0.5759 0.0036 0.0000 0.0000 0.0000 -0.0030 -0.0043 8. (0.99456) LP ( 2) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 9. (0.00544) RY*( 1) N 1 s( 0.00%)p 1.00( 82.46%)d 0.21( 17.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.9078 0.0000 0.0000 0.0000 0.0000 -0.4188 0.0000 0.0000 10. (0.00328) RY*( 2) N 1 s( 38.33%)p 1.61( 61.63%)d 0.00( 0.04%) 0.0000 0.0493 0.6110 0.0870 0.0000 0.0000 0.0000 0.0000 -0.1093 0.7774 0.0000 0.0000 0.0000 0.0085 0.0180 11. (0.00001) RY*( 3) N 1 s( 60.82%)p 0.64( 39.02%)d 0.00( 0.17%) 12. (0.00000) RY*( 4) N 1 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 16. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 17.55%)d 4.70( 82.45%) 17. (0.00000) RY*( 9) N 1 s( 0.14%)p 0.28( 0.04%)d99.99( 99.82%) 18. (0.00001) RY*(10) N 1 s( 0.03%)p 3.60( 0.12%)d99.99( 99.85%) 19. (0.00544) RY*( 1) N 2 s( 0.00%)p 1.00( 82.46%)d 0.21( 17.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.9078 0.0000 0.0000 0.0000 0.0000 0.4188 0.0000 0.0000 20. (0.00328) RY*( 2) N 2 s( 38.33%)p 1.61( 61.63%)d 0.00( 0.04%) 0.0000 0.0493 0.6110 0.0870 0.0000 0.0000 0.0000 0.0000 0.1093 -0.7774 0.0000 0.0000 0.0000 0.0085 0.0180 21. (0.00001) RY*( 3) N 2 s( 60.82%)p 0.64( 39.02%)d 0.00( 0.17%) 22. (0.00000) RY*( 4) N 2 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 26. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 17.55%)d 4.70( 82.45%) 27. (0.00000) RY*( 9) N 2 s( 0.14%)p 0.28( 0.04%)d99.99( 99.82%) 28. (0.00001) RY*(10) N 2 s( 0.03%)p 3.60( 0.12%)d99.99( 99.85%) 29. (0.00004) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) ( 50.00%) -0.7071* N 2 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) 30. (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%) 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 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) N 1 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 3. CR ( 1) N 1 / 20. RY*( 2) N 2 1.27 15.10 0.175 4. CR ( 1) N 2 / 10. RY*( 2) N 1 1.27 15.10 0.175 5. LP ( 1) N 1 / 20. RY*( 2) N 2 3.47 1.43 0.089 6. LP ( 2) N 1 / 19. RY*( 1) N 2 4.10 1.18 0.088 6. LP ( 2) N 1 / 26. RY*( 8) N 2 0.35 2.06 0.034 7. LP ( 1) N 2 / 10. RY*( 2) N 1 3.47 1.43 0.089 8. LP ( 2) N 2 / 9. RY*( 1) N 1 4.10 1.18 0.088 8. LP ( 2) N 2 / 16. RY*( 8) N 1 0.35 2.06 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 1.00000 -1.06926 2. BD ( 2) N 1 - N 2 1.00000 -0.43772 3. CR ( 1) N 1 0.99990 -14.35154 20(v) 4. CR ( 1) N 2 0.99990 -14.35154 10(v) 5. LP ( 1) N 1 0.99679 -0.67473 20(v) 6. LP ( 2) N 1 0.99456 -0.31905 19(v),26(v) 7. LP ( 1) N 2 0.99679 -0.67473 10(v) 8. LP ( 2) N 2 0.99456 -0.31905 9(v),16(v) 9. RY*( 1) N 1 0.00544 0.86271 10. RY*( 2) N 1 0.00328 0.75113 11. RY*( 3) N 1 0.00001 0.80579 12. RY*( 4) N 1 0.00000 3.23063 13. RY*( 5) N 1 0.00000 0.67220 14. RY*( 6) N 1 0.00000 1.67334 15. RY*( 7) N 1 0.00000 1.93432 16. RY*( 8) N 1 0.00000 1.74098 17. RY*( 9) N 1 0.00000 1.67423 18. RY*( 10) N 1 0.00001 2.40370 19. RY*( 1) N 2 0.00544 0.86271 20. RY*( 2) N 2 0.00328 0.75113 21. RY*( 3) N 2 0.00001 0.80579 22. RY*( 4) N 2 0.00000 3.23063 23. RY*( 5) N 2 0.00000 0.67220 24. RY*( 6) N 2 0.00000 1.67334 25. RY*( 7) N 2 0.00000 1.93432 26. RY*( 8) N 2 0.00000 1.74098 27. RY*( 9) N 2 0.00000 1.67423 28. RY*( 10) N 2 0.00001 2.40370 29. BD*( 1) N 1 - N 2 0.00004 0.57676 30. BD*( 2) N 1 - N 2 0.00000 -0.05473 ------------------------------- Total Lewis 7.98248 ( 99.7810%) Valence non-Lewis 0.00004 ( 0.0004%) Rydberg non-Lewis 0.01748 ( 0.2186%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99972 -14.33046 2 N 1 S Val( 2S) 0.71832 -0.60274 3 N 1 S Ryd( 3S) 0.00121 0.91373 4 N 1 S Ryd( 4S) 0.00002 3.36381 5 N 1 px Val( 2p) 0.49819 -0.22217 6 N 1 px Ryd( 3p) 0.00002 0.68845 7 N 1 py Val( 2p) 0.49813 -0.18331 8 N 1 py Ryd( 3p) 0.00001 0.71187 9 N 1 pz Val( 2p) 0.27597 -0.13482 10 N 1 pz Ryd( 3p) 0.00422 0.65406 11 N 1 dxy Ryd( 3d) 0.00000 1.71783 12 N 1 dxz Ryd( 3d) 0.00179 1.98240 13 N 1 dyz Ryd( 3d) 0.00187 2.01184 14 N 1 dx2y2 Ryd( 3d) 0.00009 1.71769 15 N 1 dz2 Ryd( 3d) 0.00045 2.48038 16 N 2 S Cor( 1S) 0.99972 -14.33046 17 N 2 S Val( 2S) 0.71832 -0.60274 18 N 2 S Ryd( 3S) 0.00121 0.91373 19 N 2 S Ryd( 4S) 0.00002 3.36381 20 N 2 px Val( 2p) 0.49819 -0.22217 21 N 2 px Ryd( 3p) 0.00002 0.68845 22 N 2 py Val( 2p) 0.49813 -0.18331 23 N 2 py Ryd( 3p) 0.00001 0.71187 24 N 2 pz Val( 2p) 0.27597 -0.13482 25 N 2 pz Ryd( 3p) 0.00422 0.65406 26 N 2 dxy Ryd( 3d) 0.00000 1.71783 27 N 2 dxz Ryd( 3d) 0.00179 1.98240 28 N 2 dyz Ryd( 3d) 0.00187 2.01184 29 N 2 dx2y2 Ryd( 3d) 0.00009 1.71769 30 N 2 dz2 Ryd( 3d) 0.00045 2.48038 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.50000 0.99972 1.99060 0.00968 3.00000 N 2 0.50000 0.99972 1.99060 0.00968 3.00000 ======================================================================= * Total * 1.00000 1.99944 3.98120 0.01935 6.00000 Natural Population -------------------------------------------------------- Core 1.99944 ( 99.9722% of 2) Valence 3.98120 ( 99.5300% of 4) Natural Minimal Basis 5.98065 ( 99.6774% of 6) Natural Rydberg Basis 0.01935 ( 0.3226% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.72)2p( 1.27) N 2 [core]2S( 0.72)2p( 1.27) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.99944 0.00056 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99944 ( 99.972% of 2) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 5.99944 ( 99.991% of 6) ----------------------------------------------------- Valence non-Lewis 0.00036 ( 0.006% of 6) Rydberg non-Lewis 0.00019 ( 0.003% of 6) ================== ============================ Total non-Lewis 0.00056 ( 0.009% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - N 2 ( 72.28%) 0.8502* N 1 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 0.9966 -0.0081 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0361 -0.0728 0.0000 0.0000 0.0000 0.0108 0.0068 ( 27.72%) 0.5265* N 2 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 0.0376 -0.0645 0.0088 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0341 0.0000 0.0000 0.0000 -0.0014 0.0384 2. (1.00000) BD ( 2) N 1 - N 2 ( 27.72%) 0.5265* N 1 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 0.0378 -0.0645 0.0088 0.0000 0.0000 0.0000 0.0000 -0.9958 0.0341 0.0000 0.0000 0.0000 -0.0014 0.0384 ( 72.28%) 0.8502* N 2 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 0.9966 -0.0081 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0728 0.0000 0.0000 0.0000 0.0108 0.0068 3. (1.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 0.0000 4. (1.00000) BD ( 4) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0611 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0611 0.0000 0.0000 5. (0.99972) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99972) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00009) RY*( 1) N 1 s( 10.33%)p 8.19( 84.58%)d 0.49( 5.09%) 8. (0.00000) RY*( 2) N 1 s( 99.22%)p 0.01( 0.78%)d 0.00( 0.00%) 9. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 5) N 1 s( 90.03%)p 0.11( 9.97%)d 0.00( 0.00%) 12. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 14. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 15. (0.00000) RY*( 9) N 1 s( 0.03%)p 7.18( 0.21%)d99.99( 99.76%) 16. (0.00000) RY*(10) N 1 s( 0.50%)p 8.98( 4.51%)d99.99( 94.99%) 17. (0.00009) RY*( 1) N 2 s( 10.33%)p 8.19( 84.58%)d 0.49( 5.09%) 18. (0.00000) RY*( 2) N 2 s( 99.22%)p 0.01( 0.78%)d 0.00( 0.00%) 19. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) N 2 s( 90.03%)p 0.11( 9.97%)d 0.00( 0.00%) 22. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 24. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 25. (0.00000) RY*( 9) N 2 s( 0.03%)p 7.18( 0.21%)d99.99( 99.76%) 26. (0.00000) RY*(10) N 2 s( 0.50%)p 8.98( 4.51%)d99.99( 94.99%) 27. (0.00018) BD*( 1) N 1 - N 2 ( 27.72%) 0.5265* N 1 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 -0.9966 0.0081 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0728 0.0000 0.0000 0.0000 -0.0108 -0.0068 ( 72.28%) -0.8502* N 2 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 -0.0376 0.0645 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.9958 0.0341 0.0000 0.0000 0.0000 0.0014 -0.0384 28. (0.00018) BD*( 2) N 1 - N 2 ( 72.28%) 0.8502* N 1 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 0.0378 -0.0645 0.0088 0.0000 0.0000 0.0000 0.0000 -0.9958 0.0341 0.0000 0.0000 0.0000 -0.0014 0.0384 ( 27.72%) -0.5265* N 2 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 0.9966 -0.0081 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0728 0.0000 0.0000 0.0000 0.0108 0.0068 29. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 30. (0.00000) BD*( 4) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 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 ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 -- -- -- 180.0 0.0 180.0 2. BD ( 2) N 1 - N 2 180.0 0.0 0.0 0.0 180.0 -- -- -- 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 4) 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: 0.25 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 5. CR ( 1) N 1 / 17. RY*( 1) N 2 0.70 15.13 0.130 5. CR ( 1) N 1 / 28. BD*( 2) N 1 - N 2 1.45 14.49 0.183 6. CR ( 1) N 2 / 7. RY*( 1) N 1 0.70 15.13 0.130 6. CR ( 1) N 2 / 27. BD*( 1) N 1 - N 2 1.45 14.49 0.183 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 1.00000 -0.88432 2. BD ( 2) N 1 - N 2 1.00000 -0.88440 3. BD ( 3) N 1 - N 2 1.00000 -0.41505 4. BD ( 4) N 1 - N 2 1.00000 -0.37881 5. CR ( 1) N 1 0.99972 -14.33046 28(g),17(v) 6. CR ( 1) N 2 0.99972 -14.33046 27(g),7(v) 7. RY*( 1) N 1 0.00009 0.80173 8. RY*( 2) N 1 0.00000 3.31924 9. RY*( 3) N 1 0.00000 0.68771 10. RY*( 4) N 1 0.00000 0.71236 11. RY*( 5) N 1 0.00000 0.89577 12. RY*( 6) N 1 0.00000 1.71783 13. RY*( 7) N 1 0.00000 1.97928 14. RY*( 8) N 1 0.00000 2.00872 15. RY*( 9) N 1 0.00000 1.71510 16. RY*( 10) N 1 0.00000 2.38444 17. RY*( 1) N 2 0.00009 0.80173 18. RY*( 2) N 2 0.00000 3.31924 19. RY*( 3) N 2 0.00000 0.68771 20. RY*( 4) N 2 0.00000 0.71236 21. RY*( 5) N 2 0.00000 0.89577 22. RY*( 6) N 2 0.00000 1.71783 23. RY*( 7) N 2 0.00000 1.97928 24. RY*( 8) N 2 0.00000 2.00872 25. RY*( 9) N 2 0.00000 1.71510 26. RY*( 10) N 2 0.00000 2.38444 27. BD*( 1) N 1 - N 2 0.00018 0.16013 28. BD*( 2) N 1 - N 2 0.00018 0.16025 29. BD*( 3) N 1 - N 2 0.00000 -0.02156 30. BD*( 4) N 1 - N 2 0.00000 0.01745 ------------------------------- Total Lewis 5.99944 ( 99.9907%) Valence non-Lewis 0.00036 ( 0.0060%) Rydberg non-Lewis 0.00019 ( 0.0032%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|UB3LYP|6-31G(d,p)|N2(3)|SP3418 |25-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity integral=grid=ultrafine||N2_opt_1||0,3|N,-2.3103665112,1.200632 51,-0.36079226|N,-3.5217750688,1.20063251,-0.36079226||Version=EM64W-G 09RevD.01|HF=-109.2676881|S2=2.005587|S2-1=0.|S2A=2.000014|RMSD=5.356e -009|RMSF=1.439e-006|Dipole=0.,0.,0.|Quadrupole=0.4204888,-0.6503506,0 .2298618,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:35:14 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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: "H:\1styearlab\Sofia_Patri_744_N2_opt_1.chk" -------- N2_opt_1 -------- Charge = 0 Multiplicity = 3 Redundant internal coordinates found in file. N,0,-2.3103665112,1.20063251,-0.36079226 N,0,-3.5217750688,1.20063251,-0.36079226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 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 -2.310367 1.200633 -0.360792 2 7 0 -3.521775 1.200633 -0.360792 --------------------------------------------------------------------- Stoichiometry N2(3) 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 0.605704 2 7 0 0.000000 0.000000 -0.605704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.1861164 49.1861164 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 8 alpha electrons 6 beta electrons nuclear repulsion energy 21.4045732616 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= 9.68D-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: "H:\1styearlab\Sofia_Patri_744_N2_opt_1.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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (SGG) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (SGG) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=995061. 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(UB3LYP) = -109.267688060 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0093 = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0056, after 2.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 6 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 6 NVA= 22 NVB= 24 **** Warning!!: The smallest beta delta epsilon is 0.81658044D-01 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 and R2 ints in memory in symmetry-blocked form, NReq=971200. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.33D-15 1.67D-08 XBig12= 8.68D+01 7.22D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.33D-15 1.67D-08 XBig12= 7.04D+01 3.48D+00. 6 vectors produced by pass 2 Test12= 5.33D-15 1.67D-08 XBig12= 7.83D+00 1.64D+00. 6 vectors produced by pass 3 Test12= 5.33D-15 1.67D-08 XBig12= 3.95D-01 2.49D-01. 6 vectors produced by pass 4 Test12= 5.33D-15 1.67D-08 XBig12= 4.86D-02 1.72D-01. 6 vectors produced by pass 5 Test12= 5.33D-15 1.67D-08 XBig12= 4.88D-04 7.50D-03. 5 vectors produced by pass 6 Test12= 5.33D-15 1.67D-08 XBig12= 2.11D-05 3.30D-03. 4 vectors produced by pass 7 Test12= 5.33D-15 1.67D-08 XBig12= 2.21D-07 2.10D-04. 1 vectors produced by pass 8 Test12= 5.33D-15 1.67D-08 XBig12= 3.98D-10 8.91D-06. 1 vectors produced by pass 9 Test12= 5.33D-15 1.67D-08 XBig12= 1.14D-12 4.38D-07. 1 vectors produced by pass 10 Test12= 5.33D-15 1.67D-08 XBig12= 6.73D-15 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-15 Solved reduced A of dimension 48 with 6 vectors. Isotropic polarizability for W= 0.000000 13.14 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: Alpha Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (SGG) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (PIU) (SGG) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -14.47064 -14.46999 -1.07372 -0.63752 -0.48399 Alpha occ. eigenvalues -- -0.46378 -0.43772 -0.18734 Alpha virt. eigenvalues -- -0.08549 0.32676 0.60554 0.61473 0.62100 Alpha virt. eigenvalues -- 0.62105 0.63304 0.71371 0.72809 1.15054 Alpha virt. eigenvalues -- 1.44097 1.44145 1.48109 1.48292 1.86559 Alpha virt. eigenvalues -- 1.86784 2.25516 2.45098 2.45319 2.63618 Alpha virt. eigenvalues -- 3.24185 3.50096 Beta occ. eigenvalues -- -14.44805 -14.44750 -1.02183 -0.52026 -0.41505 Beta occ. eigenvalues -- -0.37881 Beta virt. eigenvalues -- -0.29715 -0.05177 -0.01387 0.36498 0.63370 Beta virt. eigenvalues -- 0.63988 0.65840 0.66043 0.71484 0.74473 Beta virt. eigenvalues -- 0.76921 1.17499 1.48708 1.51656 1.52005 Beta virt. eigenvalues -- 1.52018 1.91549 1.91549 2.32078 2.49869 Beta virt. eigenvalues -- 2.52930 2.70699 3.28556 3.55409 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.47064 -14.46999 -1.07372 -0.63752 -0.48399 1 1 N 1S 0.70188 0.70185 -0.15590 -0.15446 -0.05848 2 2S 0.02525 0.02469 0.35332 0.35893 0.11439 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 -0.00065 -0.00066 -0.19944 0.20408 0.47527 6 3S 0.00210 0.00485 0.21370 0.48836 0.29453 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 0.00018 -0.00121 -0.02941 0.05714 0.20020 10 4XX -0.00600 -0.00631 -0.01324 -0.00772 -0.00092 11 4YY -0.00583 -0.00607 -0.01297 -0.00316 0.00211 12 4ZZ -0.00592 -0.00524 0.02268 -0.01804 -0.01804 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 0.70188 -0.70185 -0.15590 0.15446 -0.05848 17 2S 0.02525 -0.02469 0.35332 -0.35893 0.11439 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 0.00065 -0.00066 0.19944 0.20408 -0.47527 21 3S 0.00210 -0.00485 0.21370 -0.48836 0.29453 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 -0.00018 -0.00121 0.02941 0.05714 -0.20020 25 4XX -0.00600 0.00631 -0.01324 0.00772 -0.00092 26 4YY -0.00583 0.00607 -0.01297 0.00316 0.00211 27 4ZZ -0.00592 0.00524 0.02268 0.01804 -0.01804 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)--O (PIG)--V (SGU)--V Eigenvalues -- -0.46378 -0.43772 -0.18734 -0.08549 0.32676 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.11068 2 2S 0.00000 0.00000 0.00000 0.00000 0.25316 3 2PX 0.00000 0.45537 0.00000 0.50953 0.00000 4 2PY 0.47027 0.00000 0.53148 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.30198 6 3S 0.00000 0.00000 0.00000 0.00000 2.55455 7 3PX 0.00000 0.24956 0.00000 0.48700 0.00000 8 3PY 0.23704 0.00000 0.44890 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.92375 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00426 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00686 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00442 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02996 0.00000 0.02184 0.00000 15 4YZ -0.02401 0.00000 0.02252 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.11068 17 2S 0.00000 0.00000 0.00000 0.00000 -0.25316 18 2PX 0.00000 0.45537 0.00000 -0.50953 0.00000 19 2PY 0.47027 0.00000 -0.53148 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.30198 21 3S 0.00000 0.00000 0.00000 0.00000 -2.55455 22 3PX 0.00000 0.24956 0.00000 -0.48700 0.00000 23 3PY 0.23704 0.00000 -0.44890 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.92375 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00426 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00686 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00442 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02996 0.00000 0.02184 0.00000 30 4YZ 0.02401 0.00000 0.02252 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (SGG)--V (PIU)--V (SGU)--V Eigenvalues -- 0.60554 0.61473 0.62100 0.62105 0.63304 1 1 N 1S 0.02301 0.00000 -0.02171 0.00000 -0.03158 2 2S -0.49135 0.00000 -0.71164 0.00000 -0.15479 3 2PX 0.00000 0.00000 0.00000 0.65818 0.00000 4 2PY 0.00000 0.65056 0.00000 0.00000 0.00000 5 2PZ -0.49340 0.00000 0.22330 0.00000 -0.71243 6 3S 0.80860 0.00000 0.74489 0.00000 -0.30716 7 3PX 0.00000 0.00000 0.00000 -0.63365 0.00000 8 3PY 0.00000 -0.63849 0.00000 0.00000 0.00000 9 3PZ 0.69613 0.00000 -0.57717 0.00000 0.94419 10 4XX -0.10965 0.00000 -0.08953 0.00000 -0.00449 11 4YY -0.11151 0.00000 -0.09574 0.00000 -0.00384 12 4ZZ -0.07072 0.00000 -0.24523 0.00000 -0.26781 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.07332 0.00000 15 4YZ 0.00000 -0.06889 0.00000 0.00000 0.00000 16 2 N 1S 0.02301 0.00000 -0.02171 0.00000 0.03158 17 2S -0.49135 0.00000 -0.71164 0.00000 0.15479 18 2PX 0.00000 0.00000 0.00000 0.65818 0.00000 19 2PY 0.00000 0.65056 0.00000 0.00000 0.00000 20 2PZ 0.49340 0.00000 -0.22330 0.00000 -0.71243 21 3S 0.80860 0.00000 0.74489 0.00000 0.30716 22 3PX 0.00000 0.00000 0.00000 -0.63365 0.00000 23 3PY 0.00000 -0.63849 0.00000 0.00000 0.00000 24 3PZ -0.69613 0.00000 0.57717 0.00000 0.94419 25 4XX -0.10965 0.00000 -0.08953 0.00000 0.00449 26 4YY -0.11151 0.00000 -0.09574 0.00000 0.00384 27 4ZZ -0.07072 0.00000 -0.24523 0.00000 0.26781 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.07332 0.00000 30 4YZ 0.00000 0.06889 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.71371 0.72809 1.15054 1.44097 1.44145 1 1 N 1S 0.00000 0.00000 -0.03748 0.00000 0.00000 2 2S 0.00000 0.00000 -1.23933 0.00000 0.00000 3 2PX 0.00000 -0.67475 0.00000 0.00000 0.19945 4 2PY -0.65783 0.00000 0.00000 0.18963 0.00000 5 2PZ 0.00000 0.00000 0.22495 0.00000 0.00000 6 3S 0.00000 0.00000 5.57382 0.00000 0.00000 7 3PX 0.00000 1.14868 0.00000 0.00000 -0.02642 8 3PY 1.16328 0.00000 0.00000 -0.02524 0.00000 9 3PZ 0.00000 0.00000 -2.64343 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.20046 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.20438 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.10461 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02169 0.00000 0.00000 0.60454 15 4YZ -0.01901 0.00000 0.00000 0.60533 0.00000 16 2 N 1S 0.00000 0.00000 0.03748 0.00000 0.00000 17 2S 0.00000 0.00000 1.23933 0.00000 0.00000 18 2PX 0.00000 0.67475 0.00000 0.00000 0.19945 19 2PY 0.65783 0.00000 0.00000 0.18963 0.00000 20 2PZ 0.00000 0.00000 0.22495 0.00000 0.00000 21 3S 0.00000 0.00000 -5.57382 0.00000 0.00000 22 3PX 0.00000 -1.14868 0.00000 0.00000 -0.02642 23 3PY -1.16328 0.00000 0.00000 -0.02524 0.00000 24 3PZ 0.00000 0.00000 -2.64343 0.00000 0.00000 25 4XX 0.00000 0.00000 0.20046 0.00000 0.00000 26 4YY 0.00000 0.00000 0.20438 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.10461 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02169 0.00000 0.00000 -0.60454 30 4YZ -0.01901 0.00000 0.00000 -0.60533 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.48109 1.48292 1.86559 1.86784 2.25516 1 1 N 1S 0.00000 0.00068 0.00000 0.00015 -0.07185 2 2S 0.00000 -0.00145 0.00000 0.00387 -0.38193 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 0.00311 0.00000 -0.00351 0.36980 6 3S 0.00000 -0.00565 0.00000 -0.01050 0.43589 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 0.00005 0.00000 0.00301 -0.48033 10 4XX 0.00000 0.57904 0.00000 0.65576 -0.56772 11 4YY 0.00000 -0.57669 0.00000 -0.65197 -0.56175 12 4ZZ 0.00000 0.00803 0.00000 0.00585 0.57712 13 4XY 0.66728 0.00000 0.75503 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 0.00068 0.00000 -0.00015 -0.07185 17 2S 0.00000 -0.00145 0.00000 -0.00387 -0.38193 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 -0.00311 0.00000 -0.00351 -0.36980 21 3S 0.00000 -0.00565 0.00000 0.01050 0.43589 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 -0.00005 0.00000 0.00301 0.48033 25 4XX 0.00000 0.57904 0.00000 -0.65576 -0.56772 26 4YY 0.00000 -0.57669 0.00000 0.65197 -0.56175 27 4ZZ 0.00000 0.00803 0.00000 -0.00585 0.57712 28 4XY 0.66728 0.00000 -0.75503 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.45098 2.45319 2.63618 3.24185 3.50096 1 1 N 1S 0.00000 0.00000 -0.02857 -0.27402 -0.33112 2 2S 0.00000 0.00000 0.01308 1.15734 0.68830 3 2PX 0.00000 -0.11794 0.00000 0.00000 0.00000 4 2PY -0.11665 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.80300 -0.10557 0.32157 6 3S 0.00000 0.00000 2.98134 0.88392 3.23419 7 3PX 0.00000 -0.42190 0.00000 0.00000 0.00000 8 3PY -0.42415 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.73363 -0.00780 -0.99449 10 4XX 0.00000 0.00000 -0.48557 -0.87910 -1.06862 11 4YY 0.00000 0.00000 -0.48254 -0.88358 -1.07158 12 4ZZ 0.00000 0.00000 1.33806 -0.94702 -1.17130 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.00430 0.00000 0.00000 0.00000 15 4YZ 1.00434 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.02857 -0.27402 0.33112 17 2S 0.00000 0.00000 -0.01308 1.15734 -0.68830 18 2PX 0.00000 0.11794 0.00000 0.00000 0.00000 19 2PY 0.11665 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.80300 0.10557 0.32157 21 3S 0.00000 0.00000 -2.98134 0.88392 -3.23419 22 3PX 0.00000 0.42190 0.00000 0.00000 0.00000 23 3PY 0.42415 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.73363 0.00780 -0.99449 25 4XX 0.00000 0.00000 0.48557 -0.87910 1.06862 26 4YY 0.00000 0.00000 0.48254 -0.88358 1.07158 27 4ZZ 0.00000 0.00000 -1.33806 -0.94702 1.17130 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.00430 0.00000 0.00000 0.00000 30 4YZ 1.00434 0.00000 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44805 -14.44750 -1.02183 -0.52026 -0.41505 1 1 N 1S 0.70225 0.70226 -0.15406 -0.15605 0.00000 2 2S 0.02369 0.02324 0.33711 0.34533 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.44587 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00083 -0.00101 -0.20314 0.16859 0.00000 6 3S 0.00166 0.00298 0.22119 0.53408 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25660 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00028 -0.00054 -0.03809 0.06027 0.00000 10 4XX -0.00517 -0.00538 -0.00683 0.00374 0.00000 11 4YY -0.00533 -0.00556 -0.01665 -0.00921 0.00000 12 4ZZ -0.00549 -0.00464 0.02030 -0.03155 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03651 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70225 -0.70226 -0.15406 0.15605 0.00000 17 2S 0.02369 -0.02324 0.33711 -0.34533 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.44587 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00083 -0.00101 0.20314 0.16859 0.00000 21 3S 0.00166 -0.00298 0.22119 -0.53408 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.25660 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00028 -0.00054 0.03809 0.06027 0.00000 25 4XX -0.00517 0.00538 -0.00683 -0.00374 0.00000 26 4YY -0.00533 0.00556 -0.01665 0.00921 0.00000 27 4ZZ -0.00549 0.00464 0.02030 0.03155 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03651 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.37881 -0.29715 -0.05177 -0.01387 0.36498 1 1 N 1S 0.00000 -0.05818 0.00000 0.00000 -0.10574 2 2S 0.00000 0.08570 0.00000 0.00000 0.24157 3 2PX 0.00000 0.00000 0.50287 0.00000 0.00000 4 2PY 0.43840 0.00000 0.00000 0.49239 0.00000 5 2PZ 0.00000 0.44578 0.00000 0.00000 -0.25715 6 3S 0.00000 0.34504 0.00000 0.00000 2.64028 7 3PX 0.00000 0.00000 0.50480 0.00000 0.00000 8 3PY 0.26325 0.00000 0.00000 0.52229 0.00000 9 3PZ 0.00000 0.23347 0.00000 0.00000 -2.02485 10 4XX 0.00000 0.00133 0.00000 0.00000 0.00894 11 4YY 0.00000 -0.00511 0.00000 0.00000 -0.00200 12 4ZZ 0.00000 -0.02851 0.00000 0.00000 0.02393 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01088 0.00000 0.00000 15 4YZ -0.03724 0.00000 0.00000 0.01046 0.00000 16 2 N 1S 0.00000 -0.05818 0.00000 0.00000 0.10574 17 2S 0.00000 0.08570 0.00000 0.00000 -0.24157 18 2PX 0.00000 0.00000 -0.50287 0.00000 0.00000 19 2PY 0.43840 0.00000 0.00000 -0.49239 0.00000 20 2PZ 0.00000 -0.44578 0.00000 0.00000 -0.25715 21 3S 0.00000 0.34504 0.00000 0.00000 -2.64028 22 3PX 0.00000 0.00000 -0.50480 0.00000 0.00000 23 3PY 0.26325 0.00000 0.00000 -0.52229 0.00000 24 3PZ 0.00000 -0.23347 0.00000 0.00000 -2.02485 25 4XX 0.00000 0.00133 0.00000 0.00000 -0.00894 26 4YY 0.00000 -0.00511 0.00000 0.00000 0.00200 27 4ZZ 0.00000 -0.02851 0.00000 0.00000 -0.02393 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01088 0.00000 0.00000 30 4YZ 0.03724 0.00000 0.00000 0.01046 0.00000 11 12 13 14 15 (PIU)--V (SGG)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.63370 0.63988 0.65840 0.66043 0.71484 1 1 N 1S 0.00000 0.02414 0.00000 0.01983 -0.03412 2 2S 0.00000 0.62332 0.00000 -0.61178 -0.14683 3 2PX 0.66230 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.66627 0.00000 0.00000 5 2PZ 0.00000 -0.31488 0.00000 -0.46764 -0.73856 6 3S 0.00000 -0.59029 0.00000 0.91996 -0.14255 7 3PX -0.63087 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.62808 0.00000 0.00000 9 3PZ 0.00000 0.69871 0.00000 0.56650 0.80441 10 4XX 0.00000 0.07566 0.00000 -0.14026 -0.00815 11 4YY 0.00000 0.08187 0.00000 -0.13251 -0.01272 12 4ZZ 0.00000 0.22076 0.00000 -0.11520 -0.27415 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.07570 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07795 0.00000 0.00000 16 2 N 1S 0.00000 0.02414 0.00000 0.01983 0.03412 17 2S 0.00000 0.62332 0.00000 -0.61178 0.14683 18 2PX 0.66230 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.66627 0.00000 0.00000 20 2PZ 0.00000 0.31488 0.00000 0.46764 -0.73856 21 3S 0.00000 -0.59029 0.00000 0.91996 0.14255 22 3PX -0.63087 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.62808 0.00000 0.00000 24 3PZ 0.00000 -0.69871 0.00000 -0.56650 0.80441 25 4XX 0.00000 0.07566 0.00000 -0.14026 0.00815 26 4YY 0.00000 0.08187 0.00000 -0.13251 0.01272 27 4ZZ 0.00000 0.22076 0.00000 -0.11520 0.27415 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.07570 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07795 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.74473 0.76921 1.17499 1.48708 1.51656 1 1 N 1S 0.00000 0.00000 -0.03735 0.00000 0.00000 2 2S 0.00000 0.00000 -1.24136 0.00000 0.00000 3 2PX -0.68086 0.00000 0.00000 0.20714 0.00000 4 2PY 0.00000 -0.68833 0.00000 0.00000 0.21032 5 2PZ 0.00000 0.00000 0.22206 0.00000 0.00000 6 3S 0.00000 0.00000 5.57360 0.00000 0.00000 7 3PX 1.14206 0.00000 0.00000 -0.02546 0.00000 8 3PY 0.00000 1.13482 0.00000 0.00000 -0.02675 9 3PZ 0.00000 0.00000 -2.63377 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.21275 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.20934 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.10244 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01984 0.00000 0.00000 0.60389 0.00000 15 4YZ 0.00000 -0.02152 0.00000 0.00000 0.60356 16 2 N 1S 0.00000 0.00000 0.03735 0.00000 0.00000 17 2S 0.00000 0.00000 1.24136 0.00000 0.00000 18 2PX 0.68086 0.00000 0.00000 0.20714 0.00000 19 2PY 0.00000 0.68833 0.00000 0.00000 0.21032 20 2PZ 0.00000 0.00000 0.22206 0.00000 0.00000 21 3S 0.00000 0.00000 -5.57360 0.00000 0.00000 22 3PX -1.14206 0.00000 0.00000 -0.02546 0.00000 23 3PY 0.00000 -1.13482 0.00000 0.00000 -0.02675 24 3PZ 0.00000 0.00000 -2.63377 0.00000 0.00000 25 4XX 0.00000 0.00000 0.21275 0.00000 0.00000 26 4YY 0.00000 0.00000 0.20934 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.10244 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.01984 0.00000 0.00000 -0.60389 0.00000 30 4YZ 0.00000 -0.02152 0.00000 0.00000 -0.60356 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.52005 1.52018 1.91549 1.91549 2.32078 1 1 N 1S 0.00384 0.00000 0.00000 0.00461 -0.07297 2 2S 0.00022 0.00000 0.00000 -0.01237 -0.36409 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 -0.01250 0.00000 0.00000 0.01309 0.37180 6 3S -0.01102 0.00000 0.00000 -0.07153 0.42604 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 0.01571 0.00000 0.00000 0.03616 -0.47330 10 4XX 0.59024 0.00000 0.00000 0.66600 -0.55402 11 4YY -0.56521 0.00000 0.00000 -0.64148 -0.57624 12 4ZZ -0.00853 0.00000 0.00000 -0.01143 0.57817 13 4XY 0.00000 0.66728 0.75503 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 0.00384 0.00000 0.00000 -0.00461 -0.07297 17 2S 0.00022 0.00000 0.00000 0.01237 -0.36409 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 0.01250 0.00000 0.00000 0.01309 -0.37180 21 3S -0.01102 0.00000 0.00000 0.07153 0.42604 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 -0.01571 0.00000 0.00000 0.03616 0.47330 25 4XX 0.59024 0.00000 0.00000 -0.66600 -0.55402 26 4YY -0.56521 0.00000 0.00000 0.64148 -0.57624 27 4ZZ -0.00853 0.00000 0.00000 0.01143 0.57817 28 4XY 0.00000 0.66728 -0.75503 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.49869 2.52930 2.70699 3.28556 3.55409 1 1 N 1S 0.00000 0.00000 -0.03273 -0.27389 -0.33046 2 2S 0.00000 0.00000 0.03043 1.16396 0.69686 3 2PX -0.11116 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.11214 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.79771 -0.10324 0.33674 6 3S 0.00000 0.00000 2.97669 0.87640 3.17287 7 3PX -0.41892 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.41716 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.71855 -0.01101 -0.96725 10 4XX 0.00000 0.00000 -0.48865 -0.87742 -1.05843 11 4YY 0.00000 0.00000 -0.50711 -0.88008 -1.06550 12 4ZZ 0.00000 0.00000 1.32164 -0.94783 -1.18799 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.00451 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.00448 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03273 -0.27389 0.33046 17 2S 0.00000 0.00000 -0.03043 1.16396 -0.69686 18 2PX 0.11116 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.11214 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.79771 0.10324 0.33674 21 3S 0.00000 0.00000 -2.97669 0.87640 -3.17287 22 3PX 0.41892 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.41716 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.71855 0.01101 -0.96725 25 4XX 0.00000 0.00000 0.48865 -0.87742 1.05843 26 4YY 0.00000 0.00000 0.50711 -0.88008 1.06550 27 4ZZ 0.00000 0.00000 -1.32164 -0.94783 1.18799 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.00451 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.00448 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03680 2 2S -0.08216 0.26800 3 2PX 0.00000 0.00000 0.20736 4 2PY 0.00000 0.00000 0.00000 0.50363 5 2PZ -0.02914 0.05712 0.00000 0.00000 0.30731 6 3S -0.12110 0.28465 0.00000 0.00000 0.19703 7 3PX 0.00000 0.00000 0.11364 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.35006 0.00000 9 3PZ -0.01667 0.03299 0.00000 0.00000 0.11268 10 4XX -0.00533 -0.00786 0.00000 0.00000 0.00063 11 4YY -0.00597 -0.00577 0.00000 0.00000 0.00295 12 4ZZ -0.00753 -0.00080 0.00000 0.00000 -0.01677 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01364 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00068 0.00000 16 2 N 1S 0.00391 -0.00594 0.00000 0.00000 0.03483 17 2S -0.00594 0.00912 0.00000 0.00000 -0.08935 18 2PX 0.00000 0.00000 0.20736 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.06132 0.00000 20 2PZ -0.03483 0.08935 0.00000 0.00000 -0.22401 21 3S 0.02296 -0.06616 0.00000 0.00000 -0.00230 22 3PX 0.00000 0.00000 0.11364 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.12711 0.00000 24 3PZ -0.00268 0.00797 0.00000 0.00000 -0.08935 25 4XX 0.00115 -0.00201 0.00000 0.00000 0.00378 26 4YY 0.00158 -0.00320 0.00000 0.00000 0.00423 27 4ZZ -0.00574 0.01241 0.00000 0.00000 -0.00942 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01364 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02326 0.00000 6 7 8 9 10 6 3S 0.37094 7 3PX 0.00000 0.06228 8 3PY 0.00000 0.00000 0.25770 9 3PZ 0.08058 0.00000 0.00000 0.04421 10 4XX -0.00691 0.00000 0.00000 -0.00023 0.00031 11 4YY -0.00374 0.00000 0.00000 0.00063 0.00027 12 4ZZ -0.00932 0.00000 0.00000 -0.00531 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00748 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00442 0.00000 0.00000 16 2 N 1S 0.02296 0.00000 0.00000 0.00268 0.00115 17 2S -0.06616 0.00000 0.00000 -0.00797 -0.00201 18 2PX 0.00000 0.11364 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.12711 0.00000 0.00000 20 2PZ 0.00230 0.00000 0.00000 -0.08935 -0.00378 21 3S -0.10610 0.00000 0.00000 0.02478 0.00069 22 3PX 0.00000 0.06228 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.14533 0.00000 0.00000 24 3PZ -0.02478 0.00000 0.00000 -0.03768 -0.00064 25 4XX 0.00069 0.00000 0.00000 0.00064 0.00011 26 4YY -0.00059 0.00000 0.00000 0.00098 0.00014 27 4ZZ 0.00836 0.00000 0.00000 -0.00326 -0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00748 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01580 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00025 12 4ZZ -0.00021 0.00123 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 16 2 N 1S 0.00158 -0.00574 0.00000 0.00000 0.00000 17 2S -0.00320 0.01241 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01364 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02326 20 2PZ -0.00423 0.00942 0.00000 0.00000 0.00000 21 3S -0.00059 0.00836 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00748 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01580 24 3PZ -0.00098 0.00326 0.00000 0.00000 0.00000 25 4XX 0.00014 -0.00042 0.00000 0.00000 0.00000 26 4YY 0.00016 -0.00039 0.00000 0.00000 0.00000 27 4ZZ -0.00039 0.00052 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 -0.00090 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 17 18 19 20 16 2 N 1S 1.03680 17 2S -0.08216 0.26800 18 2PX 0.00000 0.00000 0.20736 19 2PY 0.00000 0.00000 0.00000 0.50363 20 2PZ 0.02914 -0.05712 0.00000 0.00000 0.30731 21 3S -0.12110 0.28465 0.00000 0.00000 -0.19703 22 3PX 0.00000 0.00000 0.11364 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.35006 0.00000 24 3PZ 0.01667 -0.03299 0.00000 0.00000 0.11268 25 4XX -0.00533 -0.00786 0.00000 0.00000 -0.00063 26 4YY -0.00597 -0.00577 0.00000 0.00000 -0.00295 27 4ZZ -0.00753 -0.00080 0.00000 0.00000 0.01677 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01364 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00068 0.00000 21 22 23 24 25 21 3S 0.37094 22 3PX 0.00000 0.06228 23 3PY 0.00000 0.00000 0.25770 24 3PZ -0.08058 0.00000 0.00000 0.04421 25 4XX -0.00691 0.00000 0.00000 0.00023 0.00031 26 4YY -0.00374 0.00000 0.00000 -0.00063 0.00027 27 4ZZ -0.00932 0.00000 0.00000 0.00531 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00748 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00442 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00025 27 4ZZ -0.00021 0.00123 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03440 2 2S -0.07287 0.23400 3 2PX 0.00000 0.00000 0.19880 4 2PY 0.00000 0.00000 0.00000 0.19219 5 2PZ 0.00369 -0.01030 0.00000 0.00000 0.06969 6 3S -0.11416 0.25911 0.00000 0.00000 0.04510 7 3PX 0.00000 0.00000 0.11441 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11541 0.00000 9 3PZ -0.00372 0.00797 0.00000 0.00000 0.01790 10 4XX -0.00694 -0.00126 0.00000 0.00000 0.00203 11 4YY -0.00365 -0.00905 0.00000 0.00000 0.00184 12 4ZZ -0.00531 -0.00429 0.00000 0.00000 -0.00943 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01628 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01633 0.00000 16 2 N 1S -0.00063 0.00227 0.00000 0.00000 0.05773 17 2S 0.00227 -0.00559 0.00000 0.00000 -0.12669 18 2PX 0.00000 0.00000 0.19880 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.19219 0.00000 20 2PZ -0.05773 0.12669 0.00000 0.00000 -0.01284 21 3S 0.04834 -0.10990 0.00000 0.00000 -0.13497 22 3PX 0.00000 0.00000 0.11441 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11541 0.00000 24 3PZ -0.01585 0.03364 0.00000 0.00000 0.00242 25 4XX 0.00178 -0.00359 0.00000 0.00000 0.00076 26 4YY 0.00129 -0.00243 0.00000 0.00000 0.00493 27 4ZZ -0.00865 0.01772 0.00000 0.00000 0.00120 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01628 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01633 0.00000 6 7 8 9 10 6 3S 0.33418 7 3PX 0.00000 0.06584 8 3PY 0.00000 0.00000 0.06930 9 3PZ 0.02376 0.00000 0.00000 0.00508 10 4XX 0.00046 0.00000 0.00000 0.00049 0.00012 11 4YY -0.00863 0.00000 0.00000 0.00008 0.00014 12 4ZZ -0.01239 0.00000 0.00000 -0.00267 -0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00937 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00980 0.00000 0.00000 16 2 N 1S 0.04834 0.00000 0.00000 0.01585 0.00178 17 2S -0.10990 0.00000 0.00000 -0.03364 -0.00359 18 2PX 0.00000 0.11441 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11541 0.00000 0.00000 20 2PZ 0.13497 0.00000 0.00000 0.00242 -0.00076 21 3S -0.23633 0.00000 0.00000 -0.04061 -0.00350 22 3PX 0.00000 0.06584 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06930 0.00000 0.00000 24 3PZ 0.04061 0.00000 0.00000 0.00218 -0.00003 25 4XX -0.00350 0.00000 0.00000 0.00003 0.00003 26 4YY 0.00125 0.00000 0.00000 0.00119 0.00015 27 4ZZ 0.02135 0.00000 0.00000 0.00112 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00937 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00980 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ 0.00001 0.00146 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00133 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 16 2 N 1S 0.00129 -0.00865 0.00000 0.00000 0.00000 17 2S -0.00243 0.01772 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01628 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01633 20 2PZ -0.00493 -0.00120 0.00000 0.00000 0.00000 21 3S 0.00125 0.02135 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00937 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00980 24 3PZ -0.00119 -0.00112 0.00000 0.00000 0.00000 25 4XX 0.00015 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00063 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.00058 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 -0.00133 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00139 16 17 18 19 20 16 2 N 1S 1.03440 17 2S -0.07287 0.23400 18 2PX 0.00000 0.00000 0.19880 19 2PY 0.00000 0.00000 0.00000 0.19219 20 2PZ -0.00369 0.01030 0.00000 0.00000 0.06969 21 3S -0.11416 0.25911 0.00000 0.00000 -0.04510 22 3PX 0.00000 0.00000 0.11441 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11541 0.00000 24 3PZ 0.00372 -0.00797 0.00000 0.00000 0.01790 25 4XX -0.00694 -0.00126 0.00000 0.00000 -0.00203 26 4YY -0.00365 -0.00905 0.00000 0.00000 -0.00184 27 4ZZ -0.00531 -0.00429 0.00000 0.00000 0.00943 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01628 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01633 0.00000 21 22 23 24 25 21 3S 0.33418 22 3PX 0.00000 0.06584 23 3PY 0.00000 0.00000 0.06930 24 3PZ -0.02376 0.00000 0.00000 0.00508 25 4XX 0.00046 0.00000 0.00000 -0.00049 0.00012 26 4YY -0.00863 0.00000 0.00000 -0.00008 0.00014 27 4ZZ -0.01239 0.00000 0.00000 0.00267 -0.00020 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00937 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00980 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00042 27 4ZZ 0.00001 0.00146 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00133 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07120 2 2S -0.03445 0.50199 3 2PX 0.00000 0.00000 0.40616 4 2PY 0.00000 0.00000 0.00000 0.69582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37700 6 3S -0.04043 0.42169 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11843 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24171 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06781 10 4XX -0.00062 -0.00580 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00943 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00324 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 -0.00005 0.00000 0.00000 -0.00267 17 2S -0.00005 0.00056 0.00000 0.00000 0.04993 18 2PX 0.00000 0.00000 0.03490 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01125 0.00000 20 2PZ -0.00267 0.04993 0.00000 0.00000 0.06942 21 3S 0.00418 -0.05801 0.00000 0.00000 0.03084 22 3PX 0.00000 0.00000 0.04860 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00249 0.00000 24 3PZ -0.00222 0.02230 0.00000 0.00000 0.01442 25 4XX 0.00000 -0.00047 0.00000 0.00000 -0.00054 26 4YY 0.00000 -0.00048 0.00000 0.00000 -0.00108 27 4ZZ -0.00110 0.01174 0.00000 0.00000 0.00346 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00649 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00858 0.00000 6 7 8 9 10 6 3S 0.70512 7 3PX 0.00000 0.12812 8 3PY 0.00000 0.00000 0.32700 9 3PZ 0.00000 0.00000 0.00000 0.04930 10 4XX -0.00432 0.00000 0.00000 0.00000 0.00043 11 4YY -0.00829 0.00000 0.00000 0.00000 0.00013 12 4ZZ -0.01455 0.00000 0.00000 0.00000 -0.00009 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 0.00418 0.00000 0.00000 -0.00222 0.00000 17 2S -0.05801 0.00000 0.00000 0.02230 -0.00047 18 2PX 0.00000 0.04860 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00249 0.00000 0.00000 20 2PZ 0.03084 0.00000 0.00000 0.01442 -0.00054 21 3S -0.19646 0.00000 0.00000 0.00957 -0.00078 22 3PX 0.00000 0.07351 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.04362 0.00000 0.00000 24 3PZ 0.00957 0.00000 0.00000 0.00226 -0.00031 25 4XX -0.00078 0.00000 0.00000 -0.00031 0.00002 26 4YY 0.00018 0.00000 0.00000 -0.00100 0.00001 27 4ZZ 0.01212 0.00000 0.00000 0.00093 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00359 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00546 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00067 12 4ZZ -0.00007 0.00269 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00223 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 16 2 N 1S 0.00000 -0.00110 0.00000 0.00000 0.00000 17 2S -0.00048 0.01174 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00649 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00858 20 2PZ -0.00108 0.00346 0.00000 0.00000 0.00000 21 3S 0.00018 0.01212 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00359 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00546 24 3PZ -0.00100 0.00093 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00022 0.00000 0.00000 0.00000 27 4ZZ -0.00022 -0.00003 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 0.00088 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 16 17 18 19 20 16 2 N 1S 2.07120 17 2S -0.03445 0.50199 18 2PX 0.00000 0.00000 0.40616 19 2PY 0.00000 0.00000 0.00000 0.69582 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37700 21 3S -0.04043 0.42169 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11843 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24171 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06781 25 4XX -0.00062 -0.00580 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00943 0.00000 0.00000 0.00000 27 4ZZ -0.00065 -0.00324 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 0.70512 22 3PX 0.00000 0.12812 23 3PY 0.00000 0.00000 0.32700 24 3PZ 0.00000 0.00000 0.00000 0.04930 25 4XX -0.00432 0.00000 0.00000 0.00000 0.00043 26 4YY -0.00829 0.00000 0.00000 0.00000 0.00013 27 4ZZ -0.01455 0.00000 0.00000 0.00000 -0.00009 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 0.00067 27 4ZZ -0.00007 0.00269 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00223 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00247 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99272 0.99629 0.99643 -0.00014 2 2S 0.89629 0.47020 0.42609 0.04411 3 2PX 0.61457 0.31137 0.30321 0.00816 4 2PY 0.95486 0.65809 0.29677 0.36132 5 2PZ 0.60858 0.46948 0.13911 0.33037 6 3S 0.86087 0.46514 0.39572 0.06942 7 3PX 0.37225 0.18284 0.18941 -0.00658 8 3PY 0.52806 0.33239 0.19567 0.13672 9 3PZ 0.16306 0.10958 0.05348 0.05610 10 4XX -0.01244 -0.01032 -0.00212 -0.00820 11 4YY -0.01999 -0.00765 -0.01235 0.00470 12 4ZZ 0.01090 0.00727 0.00363 0.00363 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01318 0.00580 0.00738 -0.00158 15 4YZ 0.01708 0.00952 0.00756 0.00196 16 2 N 1S 1.99272 0.99629 0.99643 -0.00014 17 2S 0.89629 0.47020 0.42609 0.04411 18 2PX 0.61457 0.31137 0.30321 0.00816 19 2PY 0.95486 0.65809 0.29677 0.36132 20 2PZ 0.60858 0.46948 0.13911 0.33037 21 3S 0.86087 0.46514 0.39572 0.06942 22 3PX 0.37225 0.18284 0.18941 -0.00658 23 3PY 0.52806 0.33239 0.19567 0.13672 24 3PZ 0.16306 0.10958 0.05348 0.05610 25 4XX -0.01244 -0.01032 -0.00212 -0.00820 26 4YY -0.01999 -0.00765 -0.01235 0.00470 27 4ZZ 0.01090 0.00727 0.00363 0.00363 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01318 0.00580 0.00738 -0.00158 30 4YZ 0.01708 0.00952 0.00756 0.00196 Condensed to atoms (all electrons): 1 2 1 N 6.724909 0.275091 2 N 0.275091 6.724909 Atomic-Atomic Spin Densities. 1 2 1 N 1.228979 -0.228979 2 N -0.228979 1.228979 Mulliken charges and spin densities: 1 2 1 N 0.000000 1.000000 2 N 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 1.000000 2 N 0.000000 1.000000 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): = 41.7681 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= -10.1938 YY= -11.3777 ZZ= -9.9374 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3092 YY= -0.8747 ZZ= 0.5656 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= -8.2751 YYYY= -9.7358 ZZZZ= -29.6913 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0018 XXZZ= -6.3579 YYZZ= -7.4124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.140457326159D+01 E-N=-2.982314087958D+02 KE= 1.082563151411D+02 Symmetry AG KE= 5.066428582074D+01 Symmetry B1G KE= 1.666344918988D-34 Symmetry B2G KE= 1.154809772938D-33 Symmetry B3G KE= 2.210505762940D+00 Symmetry AU KE= 3.686224934335D-34 Symmetry B1U KE= 4.871240583488D+01 Symmetry B2U KE= 3.351348396946D+00 Symmetry B3U KE= 3.317769325564D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.470641 21.950287 2 (SGU)--O -14.469987 21.954287 3 (SGG)--O -1.073718 2.357886 4 (SGU)--O -0.637517 2.424723 5 (SGG)--O -0.483990 2.078324 6 (PIU)--O -0.463777 1.745639 7 (PIU)--O -0.437716 1.678753 8 (PIG)--O -0.187339 2.210506 9 (PIG)--V -0.085493 2.100915 10 (SGU)--V 0.326761 2.227725 11 (SGG)--V 0.605537 2.120671 12 (PIU)--V 0.614732 2.403186 13 (SGG)--V 0.621003 1.511965 14 (PIU)--V 0.621054 2.458587 15 (SGU)--V 0.633036 3.197409 16 (PIG)--V 0.713713 2.491739 17 (PIG)--V 0.728089 2.599948 18 (SGU)--V 1.150538 2.434632 19 (PIU)--V 1.440966 2.802731 20 (PIU)--V 1.441455 2.814217 21 (DLTG)--V 1.481091 2.616431 22 (DLTG)--V 1.482923 2.616478 23 (DLTU)--V 1.865589 3.035022 24 (DLTU)--V 1.867841 3.035031 25 (SGG)--V 2.255164 3.828045 26 (PIG)--V 2.450979 3.759350 27 (PIG)--V 2.453194 3.760732 28 (SGU)--V 2.636178 5.066462 29 (SGG)--V 3.241853 8.854487 30 (SGU)--V 3.500957 9.308349 Orbital energies and kinetic energies (beta): 1 2 1 (SGG)--O -14.448054 21.978598 2 (SGU)--O -14.447497 21.983849 3 (SGG)--O -1.021831 2.299191 4 (SGU)--O -0.520262 2.349546 5 (PIU)--O -0.415054 1.639016 6 (PIU)--O -0.378810 1.605709 7 (SGG)--V -0.297152 1.909001 8 (PIG)--V -0.051772 2.066424 9 (PIG)--V -0.013868 2.015888 10 (SGU)--V 0.364983 1.999782 11 (PIU)--V 0.633703 2.488977 12 (SGG)--V 0.639882 1.555987 13 (PIU)--V 0.658398 2.518613 14 (SGG)--V 0.660431 2.236837 15 (SGU)--V 0.714845 3.424691 16 (PIG)--V 0.744730 2.639832 17 (PIG)--V 0.769215 2.689363 18 (SGU)--V 1.174985 2.447101 19 (PIU)--V 1.487079 2.823563 20 (PIU)--V 1.516555 2.827235 21 (DLTG)--V 1.520051 2.617271 22 (DLTG)--V 1.520179 2.616431 23 (DLTU)--V 1.915489 3.035022 24 (DLTU)--V 1.915489 3.036583 25 (SGG)--V 2.320777 3.844327 26 (PIG)--V 2.498688 3.755339 27 (PIG)--V 2.529300 3.756343 28 (SGU)--V 2.706985 5.067326 29 (SGG)--V 3.285562 8.876930 30 (SGU)--V 3.554088 9.339742 Total kinetic energy from orbitals= 1.082563151411D+02 Exact polarizability: 23.582 0.000 -5.471 0.000 0.000 21.322 Approx polarizability: 10.494 0.000 9.902 0.000 0.000 51.371 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.23043 37.22688 13.28348 12.41755 2 N(14) 0.23043 37.22688 13.28348 12.41755 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.344470 0.787690 0.556780 2 Atom -1.344470 0.787690 0.556780 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3445 -51.853 -18.503 -17.296 1.0000 0.0000 0.0000 1 N(14) Bbb 0.5568 21.474 7.662 7.163 0.0000 0.0000 1.0000 Bcc 0.7877 30.379 10.840 10.133 0.0000 1.0000 0.0000 Baa -1.3445 -51.853 -18.503 -17.296 1.0000 0.0000 0.0000 2 N(14) Bbb 0.5568 21.474 7.662 7.163 0.0000 0.0000 1.0000 Bcc 0.7877 30.379 10.840 10.133 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- ******************************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: N2_opt_1 Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 1.99962 2 N 1 S Val( 2S) 1.54803 3 N 1 S Ryd( 3S) 0.00881 4 N 1 S Ryd( 4S) 0.00005 5 N 1 px Val( 2p) 0.99680 6 N 1 px Ryd( 3p) 0.00020 7 N 1 py Val( 2p) 1.49184 8 N 1 py Ryd( 3p) 0.00526 9 N 1 pz Val( 2p) 0.93329 10 N 1 pz Ryd( 3p) 0.00906 11 N 1 dxy Ryd( 3d) 0.00000 12 N 1 dxz Ryd( 3d) 0.00300 13 N 1 dyz Ryd( 3d) 0.00289 14 N 1 dx2y2 Ryd( 3d) 0.00009 15 N 1 dz2 Ryd( 3d) 0.00105 16 N 2 S Cor( 1S) 1.99962 17 N 2 S Val( 2S) 1.54803 18 N 2 S Ryd( 3S) 0.00881 19 N 2 S Ryd( 4S) 0.00005 20 N 2 px Val( 2p) 0.99680 21 N 2 px Ryd( 3p) 0.00020 22 N 2 py Val( 2p) 1.49184 23 N 2 py Ryd( 3p) 0.00526 24 N 2 pz Val( 2p) 0.93329 25 N 2 pz Ryd( 3p) 0.00906 26 N 2 dxy Ryd( 3d) 0.00000 27 N 2 dxz Ryd( 3d) 0.00300 28 N 2 dyz Ryd( 3d) 0.00289 29 N 2 dx2y2 Ryd( 3d) 0.00009 30 N 2 dz2 Ryd( 3d) 0.00105 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99962 4.96997 0.03041 7.00000 N 2 0.00000 1.99962 4.96997 0.03041 7.00000 ======================================================================= * Total * 0.00000 3.99924 9.93994 0.06083 14.00000 Natural Population -------------------------------------------------------- Core 3.99924 ( 99.9809% of 4) Valence 9.93994 ( 99.3994% of 10) Natural Minimal Basis 13.93917 ( 99.5655% of 14) Natural Rydberg Basis 0.06083 ( 0.4345% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.55)2p( 3.42)3S( 0.01)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.55)2p( 3.42)3S( 0.01)3p( 0.01)3d( 0.01) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99990 -14.35111 2 N 1 S Val( 2S) 0.82972 -0.68774 3 N 1 S Ryd( 3S) 0.00760 0.88307 4 N 1 S Ryd( 4S) 0.00003 3.32007 5 N 1 px Val( 2p) 0.49862 -0.25194 6 N 1 px Ryd( 3p) 0.00018 0.67411 7 N 1 py Val( 2p) 0.99372 -0.31862 8 N 1 py Ryd( 3p) 0.00526 0.66501 9 N 1 pz Val( 2p) 0.65732 -0.26679 10 N 1 pz Ryd( 3p) 0.00484 0.60972 11 N 1 dxy Ryd( 3d) 0.00000 1.67334 12 N 1 dxz Ryd( 3d) 0.00121 1.93812 13 N 1 dyz Ryd( 3d) 0.00103 1.93825 14 N 1 dx2y2 Ryd( 3d) 0.00001 1.67537 15 N 1 dz2 Ryd( 3d) 0.00060 2.41038 16 N 2 S Cor( 1S) 0.99990 -14.35111 17 N 2 S Val( 2S) 0.82972 -0.68774 18 N 2 S Ryd( 3S) 0.00760 0.88307 19 N 2 S Ryd( 4S) 0.00003 3.32007 20 N 2 px Val( 2p) 0.49862 -0.25194 21 N 2 px Ryd( 3p) 0.00018 0.67411 22 N 2 py Val( 2p) 0.99372 -0.31862 23 N 2 py Ryd( 3p) 0.00526 0.66501 24 N 2 pz Val( 2p) 0.65732 -0.26679 25 N 2 pz Ryd( 3p) 0.00484 0.60972 26 N 2 dxy Ryd( 3d) 0.00000 1.67334 27 N 2 dxz Ryd( 3d) 0.00121 1.93812 28 N 2 dyz Ryd( 3d) 0.00103 1.93825 29 N 2 dx2y2 Ryd( 3d) 0.00001 1.67537 30 N 2 dz2 Ryd( 3d) 0.00060 2.41038 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.50000 0.99990 2.97937 0.02074 4.00000 N 2 -0.50000 0.99990 2.97937 0.02074 4.00000 ======================================================================= * Total * -1.00000 1.99979 5.95873 0.04147 8.00000 Natural Population -------------------------------------------------------- Core 1.99979 ( 99.9896% of 2) Valence 5.95873 ( 99.3122% of 6) Natural Minimal Basis 7.95853 ( 99.4816% of 8) Natural Rydberg Basis 0.04147 ( 0.5184% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.83)2p( 2.15)3S( 0.01)3p( 0.01) N 2 [core]2S( 0.83)2p( 2.15)3S( 0.01)3p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 7.98248 0.01752 2 2 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99979 ( 99.990% of 2) Valence Lewis 5.98269 ( 99.711% of 6) ================== ============================ Total Lewis 7.98248 ( 99.781% of 8) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 8) Rydberg non-Lewis 0.01748 ( 0.219% of 8) ================== ============================ Total non-Lewis 0.01752 ( 0.219% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) 0.0000 -0.5749 0.0962 -0.0006 0.0000 0.0000 0.0000 0.0000 0.8083 0.0754 0.0000 0.0000 0.0000 -0.0009 -0.0339 ( 50.00%) 0.7071* N 2 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) 0.0000 -0.5749 0.0962 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8083 -0.0754 0.0000 0.0000 0.0000 -0.0009 -0.0339 2. (1.00000) 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 0.9986 0.0187 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 0.9986 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0491 0.0000 0.0000 0.0000 3. (0.99990) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99990) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.99679) LP ( 1) N 1 s( 66.83%)p 0.50( 33.16%)d 0.00( 0.00%) -0.0002 0.8164 0.0418 0.0001 0.0000 0.0000 0.0000 0.0000 0.5759 -0.0036 0.0000 0.0000 0.0000 -0.0030 -0.0043 6. (0.99456) LP ( 2) N 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0278 0.0000 0.0000 0.0000 0.0000 -0.0085 0.0000 0.0000 7. (0.99679) LP ( 1) N 2 s( 66.83%)p 0.50( 33.16%)d 0.00( 0.00%) -0.0002 0.8164 0.0418 0.0001 0.0000 0.0000 0.0000 0.0000 -0.5759 0.0036 0.0000 0.0000 0.0000 -0.0030 -0.0043 8. (0.99456) LP ( 2) N 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 9. (0.00544) RY*( 1) N 1 s( 0.00%)p 1.00( 82.46%)d 0.21( 17.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.9078 0.0000 0.0000 0.0000 0.0000 -0.4188 0.0000 0.0000 10. (0.00328) RY*( 2) N 1 s( 38.33%)p 1.61( 61.63%)d 0.00( 0.04%) 0.0000 0.0493 0.6110 0.0870 0.0000 0.0000 0.0000 0.0000 -0.1093 0.7774 0.0000 0.0000 0.0000 0.0085 0.0180 11. (0.00001) RY*( 3) N 1 s( 60.82%)p 0.64( 39.02%)d 0.00( 0.17%) 12. (0.00000) RY*( 4) N 1 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 16. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 17.55%)d 4.70( 82.45%) 17. (0.00000) RY*( 9) N 1 s( 0.14%)p 0.28( 0.04%)d99.99( 99.82%) 18. (0.00001) RY*(10) N 1 s( 0.03%)p 3.60( 0.12%)d99.99( 99.85%) 19. (0.00544) RY*( 1) N 2 s( 0.00%)p 1.00( 82.46%)d 0.21( 17.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0217 0.9078 0.0000 0.0000 0.0000 0.0000 0.4188 0.0000 0.0000 20. (0.00328) RY*( 2) N 2 s( 38.33%)p 1.61( 61.63%)d 0.00( 0.04%) 0.0000 0.0493 0.6110 0.0870 0.0000 0.0000 0.0000 0.0000 0.1093 -0.7774 0.0000 0.0000 0.0000 0.0085 0.0180 21. (0.00001) RY*( 3) N 2 s( 60.82%)p 0.64( 39.02%)d 0.00( 0.17%) 22. (0.00000) RY*( 4) N 2 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 26. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 17.55%)d 4.70( 82.45%) 27. (0.00000) RY*( 9) N 2 s( 0.14%)p 0.28( 0.04%)d99.99( 99.82%) 28. (0.00001) RY*(10) N 2 s( 0.03%)p 3.60( 0.12%)d99.99( 99.85%) 29. (0.00004) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) ( 50.00%) -0.7071* N 2 s( 33.98%)p 1.94( 65.91%)d 0.00( 0.11%) 30. (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%) 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 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 6. LP ( 2) N 1 -- -- 90.0 90.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 8. LP ( 2) N 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 3. CR ( 1) N 1 / 20. RY*( 2) N 2 1.27 15.10 0.175 4. CR ( 1) N 2 / 10. RY*( 2) N 1 1.27 15.10 0.175 5. LP ( 1) N 1 / 20. RY*( 2) N 2 3.47 1.43 0.089 6. LP ( 2) N 1 / 19. RY*( 1) N 2 4.10 1.18 0.088 6. LP ( 2) N 1 / 26. RY*( 8) N 2 0.35 2.06 0.034 7. LP ( 1) N 2 / 10. RY*( 2) N 1 3.47 1.43 0.089 8. LP ( 2) N 2 / 9. RY*( 1) N 1 4.10 1.18 0.088 8. LP ( 2) N 2 / 16. RY*( 8) N 1 0.35 2.06 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 1.00000 -1.06926 2. BD ( 2) N 1 - N 2 1.00000 -0.43772 3. CR ( 1) N 1 0.99990 -14.35154 20(v) 4. CR ( 1) N 2 0.99990 -14.35154 10(v) 5. LP ( 1) N 1 0.99679 -0.67473 20(v) 6. LP ( 2) N 1 0.99456 -0.31905 19(v),26(v) 7. LP ( 1) N 2 0.99679 -0.67473 10(v) 8. LP ( 2) N 2 0.99456 -0.31905 9(v),16(v) 9. RY*( 1) N 1 0.00544 0.86271 10. RY*( 2) N 1 0.00328 0.75113 11. RY*( 3) N 1 0.00001 0.80579 12. RY*( 4) N 1 0.00000 3.23063 13. RY*( 5) N 1 0.00000 0.67220 14. RY*( 6) N 1 0.00000 1.67334 15. RY*( 7) N 1 0.00000 1.93432 16. RY*( 8) N 1 0.00000 1.74098 17. RY*( 9) N 1 0.00000 1.67423 18. RY*( 10) N 1 0.00001 2.40370 19. RY*( 1) N 2 0.00544 0.86271 20. RY*( 2) N 2 0.00328 0.75113 21. RY*( 3) N 2 0.00001 0.80579 22. RY*( 4) N 2 0.00000 3.23063 23. RY*( 5) N 2 0.00000 0.67220 24. RY*( 6) N 2 0.00000 1.67334 25. RY*( 7) N 2 0.00000 1.93432 26. RY*( 8) N 2 0.00000 1.74098 27. RY*( 9) N 2 0.00000 1.67423 28. RY*( 10) N 2 0.00001 2.40370 29. BD*( 1) N 1 - N 2 0.00004 0.57676 30. BD*( 2) N 1 - N 2 0.00000 -0.05473 ------------------------------- Total Lewis 7.98248 ( 99.7810%) Valence non-Lewis 0.00004 ( 0.0004%) Rydberg non-Lewis 0.01748 ( 0.2186%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 0.99972 -14.33046 2 N 1 S Val( 2S) 0.71832 -0.60274 3 N 1 S Ryd( 3S) 0.00121 0.91373 4 N 1 S Ryd( 4S) 0.00002 3.36381 5 N 1 px Val( 2p) 0.49819 -0.22217 6 N 1 px Ryd( 3p) 0.00002 0.68845 7 N 1 py Val( 2p) 0.49813 -0.18331 8 N 1 py Ryd( 3p) 0.00001 0.71187 9 N 1 pz Val( 2p) 0.27597 -0.13482 10 N 1 pz Ryd( 3p) 0.00422 0.65406 11 N 1 dxy Ryd( 3d) 0.00000 1.71783 12 N 1 dxz Ryd( 3d) 0.00179 1.98240 13 N 1 dyz Ryd( 3d) 0.00187 2.01184 14 N 1 dx2y2 Ryd( 3d) 0.00009 1.71769 15 N 1 dz2 Ryd( 3d) 0.00045 2.48038 16 N 2 S Cor( 1S) 0.99972 -14.33046 17 N 2 S Val( 2S) 0.71832 -0.60274 18 N 2 S Ryd( 3S) 0.00121 0.91373 19 N 2 S Ryd( 4S) 0.00002 3.36381 20 N 2 px Val( 2p) 0.49819 -0.22217 21 N 2 px Ryd( 3p) 0.00002 0.68845 22 N 2 py Val( 2p) 0.49813 -0.18331 23 N 2 py Ryd( 3p) 0.00001 0.71187 24 N 2 pz Val( 2p) 0.27597 -0.13482 25 N 2 pz Ryd( 3p) 0.00422 0.65406 26 N 2 dxy Ryd( 3d) 0.00000 1.71783 27 N 2 dxz Ryd( 3d) 0.00179 1.98240 28 N 2 dyz Ryd( 3d) 0.00187 2.01184 29 N 2 dx2y2 Ryd( 3d) 0.00009 1.71769 30 N 2 dz2 Ryd( 3d) 0.00045 2.48038 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.50000 0.99972 1.99060 0.00968 3.00000 N 2 0.50000 0.99972 1.99060 0.00968 3.00000 ======================================================================= * Total * 1.00000 1.99944 3.98120 0.01935 6.00000 Natural Population -------------------------------------------------------- Core 1.99944 ( 99.9722% of 2) Valence 3.98120 ( 99.5300% of 4) Natural Minimal Basis 5.98065 ( 99.6774% of 6) Natural Rydberg Basis 0.01935 ( 0.3226% of 6) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 0.72)2p( 1.27) N 2 [core]2S( 0.72)2p( 1.27) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 5.99944 0.00056 2 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99944 ( 99.972% of 2) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 5.99944 ( 99.991% of 6) ----------------------------------------------------- Valence non-Lewis 0.00036 ( 0.006% of 6) Rydberg non-Lewis 0.00019 ( 0.003% of 6) ================== ============================ Total non-Lewis 0.00056 ( 0.009% of 6) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) BD ( 1) N 1 - N 2 ( 72.28%) 0.8502* N 1 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 0.9966 -0.0081 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0361 -0.0728 0.0000 0.0000 0.0000 0.0108 0.0068 ( 27.72%) 0.5265* N 2 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 0.0376 -0.0645 0.0088 0.0000 0.0000 0.0000 0.0000 0.9958 -0.0341 0.0000 0.0000 0.0000 -0.0014 0.0384 2. (1.00000) BD ( 2) N 1 - N 2 ( 27.72%) 0.5265* N 1 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 0.0378 -0.0645 0.0088 0.0000 0.0000 0.0000 0.0000 -0.9958 0.0341 0.0000 0.0000 0.0000 -0.0014 0.0384 ( 72.28%) 0.8502* N 2 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 0.9966 -0.0081 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0728 0.0000 0.0000 0.0000 0.0108 0.0068 3. (1.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0599 0.0000 0.0000 0.0000 4. (1.00000) BD ( 4) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0611 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0611 0.0000 0.0000 5. (0.99972) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.99972) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.00009) RY*( 1) N 1 s( 10.33%)p 8.19( 84.58%)d 0.49( 5.09%) 8. (0.00000) RY*( 2) N 1 s( 99.22%)p 0.01( 0.78%)d 0.00( 0.00%) 9. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 5) N 1 s( 90.03%)p 0.11( 9.97%)d 0.00( 0.00%) 12. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 14. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 15. (0.00000) RY*( 9) N 1 s( 0.03%)p 7.18( 0.21%)d99.99( 99.76%) 16. (0.00000) RY*(10) N 1 s( 0.50%)p 8.98( 4.51%)d99.99( 94.99%) 17. (0.00009) RY*( 1) N 2 s( 10.33%)p 8.19( 84.58%)d 0.49( 5.09%) 18. (0.00000) RY*( 2) N 2 s( 99.22%)p 0.01( 0.78%)d 0.00( 0.00%) 19. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) N 2 s( 90.03%)p 0.11( 9.97%)d 0.00( 0.00%) 22. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 24. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 25. (0.00000) RY*( 9) N 2 s( 0.03%)p 7.18( 0.21%)d99.99( 99.76%) 26. (0.00000) RY*(10) N 2 s( 0.50%)p 8.98( 4.51%)d99.99( 94.99%) 27. (0.00018) BD*( 1) N 1 - N 2 ( 27.72%) 0.5265* N 1 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 -0.9966 0.0081 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0728 0.0000 0.0000 0.0000 -0.0108 -0.0068 ( 72.28%) -0.8502* N 2 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 -0.0376 0.0645 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.9958 0.0341 0.0000 0.0000 0.0000 0.0014 -0.0384 28. (0.00018) BD*( 2) N 1 - N 2 ( 72.28%) 0.8502* N 1 s( 0.57%)p99.99( 99.29%)d 0.26( 0.15%) 0.0000 0.0378 -0.0645 0.0088 0.0000 0.0000 0.0000 0.0000 -0.9958 0.0341 0.0000 0.0000 0.0000 -0.0014 0.0384 ( 27.72%) -0.5265* N 2 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.02%) 0.0000 0.9966 -0.0081 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0359 0.0728 0.0000 0.0000 0.0000 0.0108 0.0068 29. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 30. (0.00000) BD*( 4) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 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 ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 -- -- -- 180.0 0.0 180.0 2. BD ( 2) N 1 - N 2 180.0 0.0 0.0 0.0 180.0 -- -- -- 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 4) 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: 0.25 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 5. CR ( 1) N 1 / 17. RY*( 1) N 2 0.70 15.13 0.130 5. CR ( 1) N 1 / 28. BD*( 2) N 1 - N 2 1.45 14.49 0.183 6. CR ( 1) N 2 / 7. RY*( 1) N 1 0.70 15.13 0.130 6. CR ( 1) N 2 / 27. BD*( 1) N 1 - N 2 1.45 14.49 0.183 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 1.00000 -0.88432 2. BD ( 2) N 1 - N 2 1.00000 -0.88440 3. BD ( 3) N 1 - N 2 1.00000 -0.41505 4. BD ( 4) N 1 - N 2 1.00000 -0.37881 5. CR ( 1) N 1 0.99972 -14.33046 28(g),17(v) 6. CR ( 1) N 2 0.99972 -14.33046 27(g),7(v) 7. RY*( 1) N 1 0.00009 0.80173 8. RY*( 2) N 1 0.00000 3.31924 9. RY*( 3) N 1 0.00000 0.68771 10. RY*( 4) N 1 0.00000 0.71236 11. RY*( 5) N 1 0.00000 0.89577 12. RY*( 6) N 1 0.00000 1.71783 13. RY*( 7) N 1 0.00000 1.97928 14. RY*( 8) N 1 0.00000 2.00872 15. RY*( 9) N 1 0.00000 1.71510 16. RY*( 10) N 1 0.00000 2.38444 17. RY*( 1) N 2 0.00009 0.80173 18. RY*( 2) N 2 0.00000 3.31924 19. RY*( 3) N 2 0.00000 0.68771 20. RY*( 4) N 2 0.00000 0.71236 21. RY*( 5) N 2 0.00000 0.89577 22. RY*( 6) N 2 0.00000 1.71783 23. RY*( 7) N 2 0.00000 1.97928 24. RY*( 8) N 2 0.00000 2.00872 25. RY*( 9) N 2 0.00000 1.71510 26. RY*( 10) N 2 0.00000 2.38444 27. BD*( 1) N 1 - N 2 0.00018 0.16013 28. BD*( 2) N 1 - N 2 0.00018 0.16025 29. BD*( 3) N 1 - N 2 0.00000 -0.02156 30. BD*( 4) N 1 - N 2 0.00000 0.01745 ------------------------------- Total Lewis 5.99944 ( 99.9907%) Valence non-Lewis 0.00036 ( 0.0060%) Rydberg non-Lewis 0.00019 ( 0.0032%) ------------------------------- Total unit 1 6.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0014 0.0016 0.0019 4.5811 5.0034 1841.7795 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 -- 1841.7795 Red. masses -- 14.0031 Frc consts -- 27.9865 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 36.69209 36.69209 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) 2.36056 Rotational constant (GHZ): 49.186116 Zero-point vibrational energy 11016.3 (Joules/Mol) 2.63296 (Kcal/Mol) Vibrational temperatures: 2649.91 (Kelvin) Zero-point correction= 0.004196 (Hartree/Particle) Thermal correction to Energy= 0.006558 Thermal correction to Enthalpy= 0.007502 Thermal correction to Gibbs Free Energy= -0.015464 Sum of electronic and zero-point Energies= -109.263492 Sum of electronic and thermal Energies= -109.261131 Sum of electronic and thermal Enthalpies= -109.260186 Sum of electronic and thermal Free Energies= -109.283152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.115 4.990 48.335 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 10.225 Vibrational 2.634 0.022 0.003 Q Log10(Q) Ln(Q) Total Bot 0.129700D+08 7.112939 16.378147 Total V=0 0.110384D+10 9.042907 20.822062 Vib (Bot) 0.117515D-01 -1.929908 -4.443777 Vib (V=0) 0.100014D+01 0.000060 0.000138 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.631524D+02 1.800390 4.145551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002490 0.000000000 0.000000000 2 7 -0.000002490 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000001437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002490 RMS 0.000002490 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 0.89879 ITU= 0 Eigenvalues --- 0.89879 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28923 0.00000 0.00000 0.00000 0.00000 2.28923 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.448622D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|UB3LYP|6-31G(d,p)|N2(3)|SP3418 |25-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP /6-31G(d,p) Freq||N2_opt_1||0,3|N,-2.3103665112,1.20063251,-0.36079226 |N,-3.5217750688,1.20063251,-0.36079226||Version=EM64W-G09RevD.01|HF=- 109.2676881|S2=2.005587|S2-1=0.|S2A=2.000014|RMSD=5.608e-010|RMSF=1.43 7e-006|ZeroPoint=0.0041959|Thermal=0.0065575|Dipole=0.,0.,0.|DipoleDer iv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=21.3222 689,0.,-5.471102,0.,0.,23.581742|PG=D*H [C*(N1.N1)]|NImag=0||0.8987938 6,0.,0.00000556,0.,0.,0.00000663,-0.89879386,0.,0.,0.89879386,0.,-0.00 000556,0.,0.,0.00000556,0.,0.,-0.00000663,0.,0.,0.00000663||-0.0000024 9,0.,0.,0.00000249,0.,0.|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:35:42 2019.