Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5580. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 16-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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; ------- Optf N2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.77998 0.47676 -2.10844 N -0.55188 0.53051 -0.71256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.86 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 -1.779983 0.476762 -2.108442 2 7 0 -0.551880 0.530510 -0.712564 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.930000 2 7 0 0.000000 0.000000 -0.930000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 20.8640166 20.8640166 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 13.9406899050 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= 5.38D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.143124769 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0166 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.52622 -14.52614 -0.82962 -0.70075 -0.37197 Alpha occ. eigenvalues -- -0.32778 -0.32778 Alpha virt. eigenvalues -- -0.20115 -0.20115 -0.08399 0.60880 0.60880 Alpha virt. eigenvalues -- 0.61405 0.62152 0.71451 0.71451 0.79801 Alpha virt. eigenvalues -- 0.97929 1.48119 1.52567 1.52567 1.64658 Alpha virt. eigenvalues -- 1.64658 1.69786 1.69786 1.89103 1.89103 Alpha virt. eigenvalues -- 2.44120 3.12641 3.39179 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.52622 -14.52614 -0.82962 -0.70075 -0.37197 1 1 N 1S 0.70222 0.70222 -0.15622 -0.16894 -0.03573 2 2S 0.02346 0.02357 0.35756 0.39376 0.08444 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 -0.00042 -0.00033 -0.06957 0.05787 0.45898 6 3S 0.00178 0.00195 0.34715 0.44371 0.15021 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 0.00012 0.00018 -0.02840 0.01240 0.27320 10 4XX -0.00540 -0.00541 -0.00800 -0.00690 0.00131 11 4YY -0.00540 -0.00541 -0.00800 -0.00690 0.00131 12 4ZZ -0.00526 -0.00558 0.00655 -0.01242 -0.02534 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 0.70222 -0.70222 -0.15622 0.16894 -0.03573 17 2S 0.02346 -0.02357 0.35756 -0.39376 0.08444 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 0.00042 -0.00033 0.06957 0.05787 -0.45898 21 3S 0.00178 -0.00195 0.34715 -0.44371 0.15021 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 -0.00012 0.00018 0.02840 0.01240 -0.27320 25 4XX -0.00540 0.00541 -0.00800 0.00690 0.00131 26 4YY -0.00540 0.00541 -0.00800 0.00690 0.00131 27 4ZZ -0.00526 0.00558 0.00655 0.01242 -0.02534 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.32778 -0.32778 -0.20115 -0.20115 -0.08399 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.04662 2 2S 0.00000 0.00000 0.00000 0.00000 -0.13191 3 2PX 0.45217 0.00000 0.49892 0.00000 0.00000 4 2PY 0.00000 0.45217 0.00000 0.49892 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53478 6 3S 0.00000 0.00000 0.00000 0.00000 -0.21979 7 3PX 0.31596 0.00000 0.35340 0.00000 0.00000 8 3PY 0.00000 0.31596 0.00000 0.35340 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.46945 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00453 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00453 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01914 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01232 0.00000 0.00526 0.00000 0.00000 15 4YZ 0.00000 -0.01232 0.00000 0.00526 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.04662 17 2S 0.00000 0.00000 0.00000 0.00000 0.13191 18 2PX 0.45217 0.00000 -0.49892 0.00000 0.00000 19 2PY 0.00000 0.45217 0.00000 -0.49892 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53478 21 3S 0.00000 0.00000 0.00000 0.00000 0.21979 22 3PX 0.31596 0.00000 -0.35340 0.00000 0.00000 23 3PY 0.00000 0.31596 0.00000 -0.35340 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.46945 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00453 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00453 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.01914 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01232 0.00000 0.00526 0.00000 0.00000 30 4YZ 0.00000 0.01232 0.00000 0.00526 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.60880 0.60880 0.61405 0.62152 0.71451 1 1 N 1S 0.00000 0.00000 0.02422 0.01408 0.00000 2 2S 0.00000 0.00000 -0.40626 -0.80800 0.00000 3 2PX 0.68786 0.00000 0.00000 0.00000 -0.67058 4 2PY 0.00000 0.68786 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.56191 -0.22922 0.00000 6 3S 0.00000 0.00000 0.26593 1.13817 0.00000 7 3PX -0.65805 0.00000 0.00000 0.00000 0.90335 8 3PY 0.00000 -0.65805 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.92671 0.30114 0.00000 10 4XX 0.00000 0.00000 -0.07341 -0.16013 0.00000 11 4YY 0.00000 0.00000 -0.07341 -0.16013 0.00000 12 4ZZ 0.00000 0.00000 -0.08547 -0.19371 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02042 0.00000 0.00000 0.00000 0.04329 15 4YZ 0.00000 0.02042 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.02422 0.01408 0.00000 17 2S 0.00000 0.00000 0.40626 -0.80800 0.00000 18 2PX 0.68786 0.00000 0.00000 0.00000 0.67058 19 2PY 0.00000 0.68786 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.56191 0.22922 0.00000 21 3S 0.00000 0.00000 -0.26593 1.13817 0.00000 22 3PX -0.65805 0.00000 0.00000 0.00000 -0.90335 23 3PY 0.00000 -0.65805 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.92671 -0.30114 0.00000 25 4XX 0.00000 0.00000 0.07341 -0.16013 0.00000 26 4YY 0.00000 0.00000 0.07341 -0.16013 0.00000 27 4ZZ 0.00000 0.00000 0.08547 -0.19371 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02042 0.00000 0.00000 0.00000 0.04329 30 4YZ 0.00000 -0.02042 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- 0.71451 0.79801 0.97929 1.48119 1.52567 1 1 N 1S 0.00000 0.00677 -0.04096 0.03619 0.00000 2 2S 0.00000 -0.32589 -0.95326 -0.18757 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.03781 4 2PY -0.67058 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.67678 0.29415 0.16125 0.00000 6 3S 0.00000 0.28304 2.11733 -0.03605 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.09075 8 3PY 0.90335 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.65670 -1.20669 -0.07349 0.00000 10 4XX 0.00000 -0.01292 -0.12570 -0.25679 0.00000 11 4YY 0.00000 -0.01292 -0.12570 -0.25679 0.00000 12 4ZZ 0.00000 -0.20231 -0.26729 0.71107 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.68812 15 4YZ 0.04329 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00677 0.04096 0.03619 0.00000 17 2S 0.00000 -0.32589 0.95326 -0.18757 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.03781 19 2PY 0.67058 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.67678 0.29415 -0.16125 0.00000 21 3S 0.00000 0.28304 -2.11733 -0.03605 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.09075 23 3PY -0.90335 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.65670 -1.20669 0.07349 0.00000 25 4XX 0.00000 -0.01292 0.12570 -0.25679 0.00000 26 4YY 0.00000 -0.01292 0.12570 -0.25679 0.00000 27 4ZZ 0.00000 -0.20231 0.26729 0.71107 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.68812 30 4YZ 0.04329 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 1.52567 1.64658 1.64658 1.69786 1.69786 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.03781 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.09075 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.61020 0.00000 0.61457 11 4YY 0.00000 0.00000 -0.61020 0.00000 -0.61457 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.70460 0.00000 0.70965 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.68812 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.03781 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.09075 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.61020 0.00000 -0.61457 26 4YY 0.00000 0.00000 -0.61020 0.00000 0.61457 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.70460 0.00000 -0.70965 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.68812 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.89103 1.89103 2.44120 3.12641 3.39179 1 1 N 1S 0.00000 0.00000 -0.05307 -0.27733 -0.30450 2 2S 0.00000 0.00000 -0.43489 1.03699 0.93230 3 2PX 0.08117 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.08117 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.11191 0.04460 0.05038 6 3S 0.00000 0.00000 1.29440 0.96836 1.61820 7 3PX -0.18431 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.18431 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.94417 -0.02952 -0.37262 10 4XX 0.00000 0.00000 -0.51602 -0.96759 -1.00449 11 4YY 0.00000 0.00000 -0.51602 -0.96759 -1.00449 12 4ZZ 0.00000 0.00000 0.77069 -0.81291 -0.94577 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73577 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.73577 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.05307 -0.27733 0.30450 17 2S 0.00000 0.00000 0.43489 1.03699 -0.93230 18 2PX -0.08117 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.08117 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.11191 -0.04460 0.05038 21 3S 0.00000 0.00000 -1.29440 0.96836 -1.61820 22 3PX 0.18431 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.18431 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.94417 0.02952 -0.37262 25 4XX 0.00000 0.00000 0.51602 -0.96759 1.00449 26 4YY 0.00000 0.00000 0.51602 -0.96759 1.00449 27 4ZZ 0.00000 0.00000 -0.77069 -0.81291 0.94577 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.73577 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.73577 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08090 2 2S -0.18473 0.58227 3 2PX 0.00000 0.00000 0.40892 4 2PY 0.00000 0.00000 0.00000 0.40892 5 2PZ -0.03167 0.07330 0.00000 0.00000 0.43770 6 3S -0.26388 0.62322 0.00000 0.00000 0.14093 7 3PX 0.00000 0.00000 0.28574 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28574 0.00000 9 3PZ -0.01441 0.03560 0.00000 0.00000 0.25617 10 4XX -0.01044 -0.01144 0.00000 0.00000 0.00153 11 4YY -0.01044 -0.01144 0.00000 0.00000 0.00153 12 4ZZ -0.01126 -0.00988 0.00000 0.00000 -0.02560 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01114 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01114 0.00000 16 2 N 1S -0.00570 0.01514 0.00000 0.00000 0.00838 17 2S 0.01514 -0.04015 0.00000 0.00000 -0.01782 18 2PX 0.00000 0.00000 0.40892 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40892 0.00000 20 2PZ -0.00838 0.01782 0.00000 0.00000 -0.42430 21 3S 0.03048 -0.07582 0.00000 0.00000 0.03822 22 3PX 0.00000 0.00000 0.28574 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28574 0.00000 24 3PZ 0.00654 -0.01606 0.00000 0.00000 -0.25330 25 4XX 0.00009 -0.00007 0.00000 0.00000 0.00312 26 4YY 0.00009 -0.00007 0.00000 0.00000 0.00312 27 4ZZ -0.00399 0.01020 0.00000 0.00000 -0.02273 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01114 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01114 0.00000 6 7 8 9 10 6 3S 0.67991 7 3PX 0.00000 0.19967 8 3PY 0.00000 0.00000 0.19967 9 3PZ 0.07335 0.00000 0.00000 0.15120 10 4XX -0.01132 0.00000 0.00000 0.00100 0.00034 11 4YY -0.01132 0.00000 0.00000 0.00100 0.00034 12 4ZZ -0.01412 0.00000 0.00000 -0.01453 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00778 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00778 0.00000 0.00000 16 2 N 1S 0.03048 0.00000 0.00000 -0.00654 0.00009 17 2S -0.07582 0.00000 0.00000 0.01606 -0.00007 18 2PX 0.00000 0.28574 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.28574 0.00000 0.00000 20 2PZ -0.03822 0.00000 0.00000 -0.25330 -0.00312 21 3S -0.10760 0.00000 0.00000 0.05135 0.00096 22 3PX 0.00000 0.19967 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.19967 0.00000 0.00000 24 3PZ -0.05135 0.00000 0.00000 -0.15058 -0.00134 25 4XX 0.00096 0.00000 0.00000 0.00134 0.00004 26 4YY 0.00096 0.00000 0.00000 0.00134 0.00004 27 4ZZ 0.00796 0.00000 0.00000 -0.01391 -0.00035 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00778 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00778 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00012 0.00180 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00030 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 N 1S 0.00009 -0.00399 0.00000 0.00000 0.00000 17 2S -0.00007 0.01020 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.01114 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.01114 20 2PZ -0.00312 0.02273 0.00000 0.00000 0.00000 21 3S 0.00096 0.00796 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00778 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00778 24 3PZ -0.00134 0.01391 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00035 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00035 0.00000 0.00000 0.00000 27 4ZZ -0.00035 0.00105 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 -0.00030 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00030 16 17 18 19 20 16 2 N 1S 2.08090 17 2S -0.18473 0.58227 18 2PX 0.00000 0.00000 0.40892 19 2PY 0.00000 0.00000 0.00000 0.40892 20 2PZ 0.03167 -0.07330 0.00000 0.00000 0.43770 21 3S -0.26388 0.62322 0.00000 0.00000 -0.14093 22 3PX 0.00000 0.00000 0.28574 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28574 0.00000 24 3PZ 0.01441 -0.03560 0.00000 0.00000 0.25617 25 4XX -0.01044 -0.01144 0.00000 0.00000 -0.00153 26 4YY -0.01044 -0.01144 0.00000 0.00000 -0.00153 27 4ZZ -0.01126 -0.00988 0.00000 0.00000 0.02560 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01114 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01114 0.00000 21 22 23 24 25 21 3S 0.67991 22 3PX 0.00000 0.19967 23 3PY 0.00000 0.00000 0.19967 24 3PZ -0.07335 0.00000 0.00000 0.15120 25 4XX -0.01132 0.00000 0.00000 -0.00100 0.00034 26 4YY -0.01132 0.00000 0.00000 -0.00100 0.00034 27 4ZZ -0.01412 0.00000 0.00000 0.01453 0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00778 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00778 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ 0.00012 0.00180 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00030 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08090 2 2S -0.04105 0.58227 3 2PX 0.00000 0.00000 0.40892 4 2PY 0.00000 0.00000 0.00000 0.40892 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43770 6 3S -0.04535 0.48331 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14838 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14838 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13303 10 4XX -0.00053 -0.00728 0.00000 0.00000 0.00000 11 4YY -0.00053 -0.00728 0.00000 0.00000 0.00000 12 4ZZ -0.00057 -0.00629 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00044 0.00000 0.00000 0.00040 18 2PX 0.00000 0.00000 0.00198 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00198 0.00000 20 2PZ 0.00000 0.00040 0.00000 0.00000 0.01793 21 3S 0.00042 -0.00778 0.00000 0.00000 -0.00395 22 3PX 0.00000 0.00000 0.01825 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.01825 0.00000 24 3PZ 0.00028 -0.00413 0.00000 0.00000 0.05142 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 27 4ZZ 0.00000 0.00055 0.00000 0.00000 0.00213 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 6 7 8 9 10 6 3S 0.67991 7 3PX 0.00000 0.19967 8 3PY 0.00000 0.00000 0.19967 9 3PZ 0.00000 0.00000 0.00000 0.15120 10 4XX -0.00759 0.00000 0.00000 0.00000 0.00034 11 4YY -0.00759 0.00000 0.00000 0.00000 0.00011 12 4ZZ -0.00947 0.00000 0.00000 0.00000 0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00042 0.00000 0.00000 0.00028 0.00000 17 2S -0.00778 0.00000 0.00000 -0.00413 0.00000 18 2PX 0.00000 0.01825 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01825 0.00000 0.00000 20 2PZ -0.00395 0.00000 0.00000 0.05142 -0.00003 21 3S -0.02904 0.00000 0.00000 -0.02243 0.00008 22 3PX 0.00000 0.05389 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05389 0.00000 0.00000 24 3PZ -0.02243 0.00000 0.00000 0.06582 -0.00029 25 4XX 0.00008 0.00000 0.00000 -0.00029 0.00000 26 4YY 0.00008 0.00000 0.00000 -0.00029 0.00000 27 4ZZ 0.00141 0.00000 0.00000 0.00471 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00004 0.00180 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00030 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00055 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00020 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00020 20 2PZ -0.00003 0.00213 0.00000 0.00000 0.00000 21 3S 0.00008 0.00141 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 24 3PZ -0.00029 0.00471 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ -0.00001 0.00020 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 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 2 N 1S 2.08090 17 2S -0.04105 0.58227 18 2PX 0.00000 0.00000 0.40892 19 2PY 0.00000 0.00000 0.00000 0.40892 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.43770 21 3S -0.04535 0.48331 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.14838 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14838 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13303 25 4XX -0.00053 -0.00728 0.00000 0.00000 0.00000 26 4YY -0.00053 -0.00728 0.00000 0.00000 0.00000 27 4ZZ -0.00057 -0.00629 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 0.67991 22 3PX 0.00000 0.19967 23 3PY 0.00000 0.00000 0.19967 24 3PZ 0.00000 0.00000 0.00000 0.15120 25 4XX -0.00759 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00759 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.00947 0.00000 0.00000 0.00000 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ 0.00004 0.00180 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00030 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 N 1S 1.99356 2 2S 0.99228 3 2PX 0.57774 4 2PY 0.57774 5 2PZ 0.63859 6 3S 1.03202 7 3PX 0.42096 8 3PY 0.42096 9 3PZ 0.37931 10 4XX -0.01515 11 4YY -0.01515 12 4ZZ -0.00546 13 4XY 0.00000 14 4XZ 0.00130 15 4YZ 0.00130 16 2 N 1S 1.99356 17 2S 0.99228 18 2PX 0.57774 19 2PY 0.57774 20 2PZ 0.63859 21 3S 1.03202 22 3PX 0.42096 23 3PY 0.42096 24 3PZ 0.37931 25 4XX -0.01515 26 4YY -0.01515 27 4ZZ -0.00546 28 4XY 0.00000 29 4XZ 0.00130 30 4YZ 0.00130 Condensed to atoms (all electrons): 1 2 1 N 6.711836 0.288164 2 N 0.288164 6.711836 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 67.9367 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= -11.2033 YY= -11.2033 ZZ= -10.8104 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1310 YY= -0.1310 ZZ= 0.2619 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= -9.7267 YYYY= -9.7267 ZZZZ= -65.8608 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2422 XXZZ= -12.4413 YYZZ= -12.4413 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.394068990502D+01 E-N=-2.825763565091D+02 KE= 1.073569818950D+02 Symmetry AG KE= 5.174041776152D+01 Symmetry B1G KE= 6.301129665496D-33 Symmetry B2G KE= 1.975924494745D-31 Symmetry B3G KE=-6.485826874713D-34 Symmetry AU KE= 6.545352184026D-33 Symmetry B1U KE= 4.899569637157D+01 Symmetry B2U KE= 3.310433880953D+00 Symmetry B3U KE= 3.310433880953D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.526220 21.979815 2 (SGU)--O -14.526135 21.979315 3 (SGG)--O -0.829621 2.087604 4 (SGU)--O -0.700751 2.518533 5 (SGG)--O -0.371970 1.802790 6 (PIU)--O -0.327780 1.655217 7 (PIU)--O -0.327780 1.655217 8 (PIG)--V -0.201149 1.985232 9 (PIG)--V -0.201149 1.985232 10 (SGU)--V -0.083989 2.470487 11 (PIU)--V 0.608803 2.663527 12 (PIU)--V 0.608803 2.663527 13 (SGU)--V 0.614048 2.311807 14 (SGG)--V 0.621523 1.882701 15 (PIG)--V 0.714511 2.550213 16 (PIG)--V 0.714511 2.550213 17 (SGG)--V 0.798007 2.793920 18 (SGU)--V 0.979293 1.987899 19 (SGG)--V 1.481193 2.798748 20 (PIU)--V 1.525668 2.634311 21 (PIU)--V 1.525668 2.634311 22 (DLTG)--V 1.646581 2.771965 23 (DLTG)--V 1.646583 2.771965 24 (DLTU)--V 1.697861 2.828438 25 (DLTU)--V 1.697863 2.828438 26 (PIG)--V 1.891033 3.065572 27 (PIG)--V 1.891033 3.065572 28 (SGU)--V 2.441205 3.673743 29 (SGG)--V 3.126409 8.463696 30 (SGU)--V 3.391792 9.064741 Total kinetic energy from orbitals= 1.073569818950D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optf N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99999 -14.47259 2 N 1 S Val( 2S) 1.95481 -0.79179 3 N 1 S Ryd( 3S) 0.00113 0.92248 4 N 1 S Ryd( 4S) 0.00000 3.20036 5 N 1 px Val( 2p) 0.99962 -0.26398 6 N 1 px Ryd( 3p) 0.00006 0.66395 7 N 1 py Val( 2p) 0.99962 -0.26398 8 N 1 py Ryd( 3p) 0.00006 0.66395 9 N 1 pz Val( 2p) 1.04276 -0.25131 10 N 1 pz Ryd( 3p) 0.00036 0.71743 11 N 1 dxy Ryd( 3d) 0.00000 1.67222 12 N 1 dxz Ryd( 3d) 0.00032 1.70557 13 N 1 dyz Ryd( 3d) 0.00032 1.70557 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67222 15 N 1 dz2 Ryd( 3d) 0.00093 1.88281 16 N 2 S Cor( 1S) 1.99999 -14.47259 17 N 2 S Val( 2S) 1.95481 -0.79179 18 N 2 S Ryd( 3S) 0.00113 0.92248 19 N 2 S Ryd( 4S) 0.00000 3.20036 20 N 2 px Val( 2p) 0.99962 -0.26398 21 N 2 px Ryd( 3p) 0.00006 0.66395 22 N 2 py Val( 2p) 0.99962 -0.26398 23 N 2 py Ryd( 3p) 0.00006 0.66395 24 N 2 pz Val( 2p) 1.04276 -0.25131 25 N 2 pz Ryd( 3p) 0.00036 0.71743 26 N 2 dxy Ryd( 3d) 0.00000 1.67222 27 N 2 dxz Ryd( 3d) 0.00032 1.70557 28 N 2 dyz Ryd( 3d) 0.00032 1.70557 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67222 30 N 2 dz2 Ryd( 3d) 0.00093 1.88281 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99999 4.99682 0.00318 7.00000 N 2 0.00000 1.99999 4.99682 0.00318 7.00000 ======================================================================= * Total * 0.00000 3.99998 9.99365 0.00637 14.00000 Natural Population -------------------------------------------------------- Core 3.99998 ( 99.9996% of 4) Valence 9.99365 ( 99.9365% of 10) Natural Minimal Basis 13.99363 ( 99.9545% of 14) Natural Rydberg Basis 0.00637 ( 0.0455% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.95)2p( 3.04) N 2 [core]2S( 1.95)2p( 3.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99951 0.00049 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99998 (100.000% of 4) Valence Lewis 9.99953 ( 99.995% of 10) ================== ============================ Total Lewis 13.99951 ( 99.997% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00049 ( 0.003% of 14) ================== ============================ Total non-Lewis 0.00049 ( 0.003% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 4.59%)p20.76( 95.32%)d 0.02( 0.09%) 0.0000 -0.2118 0.0321 -0.0003 0.0000 0.0000 0.0000 0.0000 0.9762 0.0150 0.0000 0.0000 0.0000 0.0000 -0.0301 ( 50.00%) 0.7071* N 2 s( 4.59%)p20.76( 95.32%)d 0.02( 0.09%) 0.0000 -0.2118 0.0321 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9762 -0.0150 0.0000 0.0000 0.0000 0.0000 -0.0301 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0179 0.0000 0.0000 4. (1.99999) 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 5. (1.99999) 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 6. (1.99976) LP ( 1) N 1 s( 95.51%)p 0.05( 4.49%)d 0.00( 0.00%) 0.0000 0.9773 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.2119 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0016 7. (1.99976) LP ( 1) N 2 s( 95.51%)p 0.05( 4.49%)d 0.00( 0.00%) 0.0000 0.9773 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2119 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0016 8. (0.00024) RY*( 1) N 1 s( 31.89%)p 1.80( 57.53%)d 0.33( 10.58%) 0.0000 0.0015 0.5608 0.0667 0.0000 0.0000 0.0000 0.0000 -0.0165 -0.7583 0.0000 0.0000 0.0000 0.0000 -0.3253 9. (0.00000) RY*( 2) N 1 s( 99.68%)p 0.00( 0.32%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) N 1 s( 64.59%)p 0.55( 35.41%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 3.75%)p 1.85( 6.93%)d23.84( 89.32%) 18. (0.00024) RY*( 1) N 2 s( 31.89%)p 1.80( 57.53%)d 0.33( 10.58%) 0.0000 0.0015 0.5608 0.0667 0.0000 0.0000 0.0000 0.0000 0.0165 0.7583 0.0000 0.0000 0.0000 0.0000 -0.3253 19. (0.00000) RY*( 2) N 2 s( 99.68%)p 0.00( 0.32%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) N 2 s( 64.59%)p 0.55( 35.41%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 3.75%)p 1.85( 6.93%)d23.84( 89.32%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 4.59%)p20.76( 95.32%)d 0.02( 0.09%) ( 50.00%) -0.7071* N 2 s( 4.59%)p20.76( 95.32%)d 0.02( 0.09%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.46067 2. BD ( 2) N 1 - N 2 2.00000 -0.32778 3. BD ( 3) N 1 - N 2 2.00000 -0.32778 4. CR ( 1) N 1 1.99999 -14.47260 5. CR ( 1) N 2 1.99999 -14.47260 6. LP ( 1) N 1 1.99976 -0.77416 7. LP ( 1) N 2 1.99976 -0.77416 8. RY*( 1) N 1 0.00024 0.77159 9. RY*( 2) N 1 0.00000 3.20390 10. RY*( 3) N 1 0.00000 0.66405 11. RY*( 4) N 1 0.00000 0.66405 12. RY*( 5) N 1 0.00001 0.92593 13. RY*( 6) N 1 0.00000 1.67222 14. RY*( 7) N 1 0.00000 1.70528 15. RY*( 8) N 1 0.00000 1.70528 16. RY*( 9) N 1 0.00000 1.67222 17. RY*( 10) N 1 0.00000 1.81907 18. RY*( 1) N 2 0.00024 0.77159 19. RY*( 2) N 2 0.00000 3.20390 20. RY*( 3) N 2 0.00000 0.66405 21. RY*( 4) N 2 0.00000 0.66405 22. RY*( 5) N 2 0.00001 0.92593 23. RY*( 6) N 2 0.00000 1.67222 24. RY*( 7) N 2 0.00000 1.70528 25. RY*( 8) N 2 0.00000 1.70528 26. RY*( 9) N 2 0.00000 1.67222 27. RY*( 10) N 2 0.00000 1.81907 28. BD*( 1) N 1 - N 2 0.00000 -0.07203 29. BD*( 2) N 1 - N 2 0.00000 -0.19980 30. BD*( 3) N 1 - N 2 0.00000 -0.19980 ------------------------------- Total Lewis 13.99951 ( 99.9965%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00049 ( 0.0035%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.151965922 0.006650788 0.172726530 2 7 -0.151965922 -0.006650788 -0.172726530 ------------------------------------------------------------------- Cartesian Forces: Max 0.172726530 RMS 0.132881311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230157182 RMS 0.230157182 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.12086 ITU= 0 Eigenvalues --- 0.12086 RFO step: Lambda=-1.77527560D-01 EMin= 1.20861763D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51489 -0.23016 0.00000 -0.30000 -0.30000 3.21489 Item Value Threshold Converged? Maximum Force 0.230157 0.000450 NO RMS Force 0.230157 0.000300 NO Maximum Displacement 0.112571 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.360838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.727573 0.479056 -2.048872 2 7 0 -0.604290 0.528216 -0.772134 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.850623 2 7 0 0.000000 0.000000 -0.850623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 24.9395806 24.9395806 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 15.2415761506 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= 3.94D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.218754913 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -V/T= 2.0172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.181059093 0.007924050 0.205794222 2 7 -0.181059093 -0.007924050 -0.205794222 ------------------------------------------------------------------- Cartesian Forces: Max 0.205794222 RMS 0.158320821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.274219707 RMS 0.274219707 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= -7.56D-02 DEPred=-6.36D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.14688 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14688 RFO step: Lambda=-3.57320474D-01 EMin=-1.46875081D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21489 -0.27422 0.00000 -0.50454 -0.50454 2.71035 Item Value Threshold Converged? Maximum Force 0.274220 0.000450 NO RMS Force 0.274220 0.000300 NO Maximum Displacement 0.189321 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.570484D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.639430 0.482913 -1.948688 2 7 0 -0.692433 0.524358 -0.872318 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.717128 2 7 0 0.000000 0.000000 -0.717128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.0889124 35.0889124 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.0788275109 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= 2.01D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.373344887 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.216735744 0.009485439 0.246344788 2 7 -0.216735744 -0.009485439 -0.246344788 ------------------------------------------------------------------- Cartesian Forces: Max 0.246344788 RMS 0.189517027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.328253120 RMS 0.328253120 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= -1.55D-01 DEPred=-1.57D-01 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.84D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.10709 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.10709 RFO step: Lambda=-3.86139432D-01 EMin=-1.07094866D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.99D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71035 -0.32825 0.00000 -0.84853 -0.84853 1.86182 Item Value Threshold Converged? Maximum Force 0.328253 0.000450 NO RMS Force 0.328253 0.000300 NO Maximum Displacement 0.318398 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-3.170862D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.491192 0.489401 -1.780199 2 7 0 -0.840671 0.517871 -1.040807 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.492618 2 7 0 0.000000 0.000000 -0.492618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 74.3607921 74.3607921 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 26.3182683625 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= 3.62D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.468556895 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.372215487 -0.016290009 -0.423065173 2 7 0.372215487 0.016290009 0.423065173 ------------------------------------------------------------------- Cartesian Forces: Max 0.423065173 RMS 0.325470876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.563732094 RMS 0.563732094 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.52D-02 DEPred=-3.17D-01 R= 3.00D-01 Trust test= 3.00D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.05121 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.05121 RFO step: Lambda= 0.00000000D+00 EMin= 1.05121466D+00 Quartic linear search produced a step of -0.27454. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03295413 Iteration 2 RMS(Cart)= 0.02330209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86182 0.56373 0.23295 0.00000 0.23295 2.09478 Item Value Threshold Converged? Maximum Force 0.563732 0.000450 NO RMS Force 0.563732 0.000300 NO Maximum Displacement 0.087413 0.001800 NO RMS Displacement 0.164723 0.001200 NO Predicted change in Energy=-1.028003D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.531889 0.487620 -1.826455 2 7 0 -0.799973 0.519652 -0.994550 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.554255 2 7 0 0.000000 0.000000 -0.554255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.7415264 58.7415264 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.3914918680 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.43D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524102949 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005947949 0.000260312 0.006760520 2 7 -0.005947949 -0.000260312 -0.006760520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760520 RMS 0.005200977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009008357 RMS 0.009008357 Search for a local minimum. Step number 5 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 4 5 DE= -5.55D-02 DEPred=-1.03D-01 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.4270D+00 6.9886D-01 Trust test= 5.40D-01 RLast= 2.33D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 2.45860 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 2.45860 RFO step: Lambda= 0.00000000D+00 EMin= 2.45859759D+00 Quartic linear search produced a step of -0.02503. Iteration 1 RMS(Cart)= 0.00412223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09478 -0.00901 -0.00583 0.00000 -0.00583 2.08895 Item Value Threshold Converged? Maximum Force 0.009008 0.000450 NO RMS Force 0.009008 0.000300 NO Maximum Displacement 0.002188 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-1.073770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.530871 0.487664 -1.825298 2 7 0 -0.800992 0.519607 -0.995708 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552712 2 7 0 0.000000 0.000000 -0.552712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0698489 59.0698489 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4567714973 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128660 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000146219 -0.000006399 -0.000166195 2 7 0.000146219 0.000006399 0.000166195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166195 RMS 0.000127856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000221453 RMS 0.000221453 Search for a local minimum. Step number 6 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 5 6 DE= -2.57D-05 DEPred=-1.07D-05 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 1.4270D+00 1.7489D-02 Trust test= 2.39D+00 RLast= 5.83D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 1.58323 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.58323 RFO step: Lambda= 0.00000000D+00 EMin= 1.58323424D+00 Quartic linear search produced a step of -0.02374. Iteration 1 RMS(Cart)= 0.00009785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08895 0.00022 0.00014 0.00000 0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000221 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.548602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.530871 0.487664 -1.825298 2 7 0 -0.800992 0.519607 -0.995708 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552712 2 7 0 0.000000 0.000000 -0.552712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0698489 59.0698489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44675 -14.44510 -1.12388 -0.55340 -0.46242 Alpha occ. eigenvalues -- -0.46242 -0.42688 Alpha virt. eigenvalues -- -0.02408 -0.02408 0.41369 0.59103 0.60589 Alpha virt. eigenvalues -- 0.60589 0.64005 0.75117 0.75117 0.78530 Alpha virt. eigenvalues -- 1.23898 1.44989 1.44989 1.54807 1.54807 Alpha virt. eigenvalues -- 1.93906 1.93906 2.40440 2.59377 2.59377 Alpha virt. eigenvalues -- 2.81688 3.28942 3.58824 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44675 -14.44510 -1.12388 -0.55340 -0.46242 1 1 N 1S 0.70195 0.70211 -0.16018 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33495 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22971 0.21420 0.00000 6 3S 0.00196 0.00542 0.19060 0.53487 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23420 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06241 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16018 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33495 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22971 0.21420 0.00000 21 3S 0.00196 -0.00542 0.19060 -0.53487 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23420 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06241 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46242 -0.42688 -0.02408 -0.02408 0.41369 1 1 N 1S 0.00000 -0.05938 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12317 6 3S 0.00000 0.34076 0.00000 0.00000 3.85401 7 3PX 0.00000 0.00000 0.55961 0.00000 0.00000 8 3PY 0.23420 0.00000 0.00000 0.55961 0.00000 9 3PZ 0.00000 0.19461 0.00000 0.00000 -2.58399 10 4XX 0.00000 0.00251 0.00000 0.00000 0.00110 11 4YY 0.00000 0.00251 0.00000 0.00000 0.00110 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04684 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05938 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12317 21 3S 0.00000 0.34076 0.00000 0.00000 -3.85401 22 3PX 0.00000 0.00000 -0.55961 0.00000 0.00000 23 3PY 0.23420 0.00000 0.00000 -0.55961 0.00000 24 3PZ 0.00000 -0.19461 0.00000 0.00000 -2.58399 25 4XX 0.00000 0.00251 0.00000 0.00000 -0.00110 26 4YY 0.00000 0.00251 0.00000 0.00000 -0.00110 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04684 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59103 0.60589 0.60589 0.64005 0.75117 1 1 N 1S 0.02747 0.00000 0.00000 0.01156 0.00000 2 2S 0.45981 0.00000 0.00000 -0.73284 0.00000 3 2PX 0.00000 0.63283 0.00000 0.00000 -0.68549 4 2PY 0.00000 0.00000 0.63283 0.00000 0.00000 5 2PZ -0.36276 0.00000 0.00000 -0.37657 0.00000 6 3S -0.31137 0.00000 0.00000 1.03745 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21688 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89052 0.00000 0.00000 0.38350 0.00000 10 4XX 0.04741 0.00000 0.00000 -0.14907 0.00000 11 4YY 0.04741 0.00000 0.00000 -0.14907 0.00000 12 4ZZ 0.15516 0.00000 0.00000 -0.17388 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08312 0.00000 0.00000 -0.04696 15 4YZ 0.00000 0.00000 -0.08312 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01156 0.00000 17 2S 0.45981 0.00000 0.00000 -0.73284 0.00000 18 2PX 0.00000 0.63283 0.00000 0.00000 0.68549 19 2PY 0.00000 0.00000 0.63283 0.00000 0.00000 20 2PZ 0.36276 0.00000 0.00000 0.37657 0.00000 21 3S -0.31137 0.00000 0.00000 1.03745 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21688 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89052 0.00000 0.00000 -0.38350 0.00000 25 4XX 0.04741 0.00000 0.00000 -0.14907 0.00000 26 4YY 0.04741 0.00000 0.00000 -0.14907 0.00000 27 4ZZ 0.15516 0.00000 0.00000 -0.17388 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08312 0.00000 0.00000 -0.04696 30 4YZ 0.00000 0.00000 0.08312 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75117 0.78530 1.23898 1.44989 1.44989 1 1 N 1S 0.00000 -0.06539 -0.02255 0.00000 0.00000 2 2S 0.00000 -0.24439 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68549 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72855 0.28312 0.00000 0.00000 6 3S 0.00000 1.24439 6.89811 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21688 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01480 -3.12487 0.00000 0.00000 10 4XX 0.00000 -0.01369 -0.23161 0.00000 0.56504 11 4YY 0.00000 -0.01369 -0.23161 0.00000 -0.56504 12 4ZZ 0.00000 -0.31296 0.01072 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65245 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04696 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06539 0.02255 0.00000 0.00000 17 2S 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0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15414 0.47979 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61858 21 3S -0.25413 0.56009 0.00000 0.00000 -0.45432 22 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01464 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87712 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ -0.18691 0.00000 0.00000 0.08568 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47979 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61858 6 3S -0.04368 0.43435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11033 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00931 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06011 18 2PX 0.00000 0.00000 0.05129 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05129 0.00000 20 2PZ -0.00414 0.06011 0.00000 0.00000 0.14830 21 3S 0.00397 -0.05974 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05255 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05255 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87712 7 3PX 0.00000 0.10970 8 3PY 0.00000 0.00000 0.10970 9 3PZ 0.00000 0.00000 0.00000 0.08568 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03184 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05974 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16832 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06907 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06907 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00330 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47979 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61858 21 3S -0.04368 0.43435 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11033 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00931 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 0.87712 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ 0.00000 0.00000 0.00000 0.08568 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03184 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88933 3 2PX 0.63576 4 2PY 0.63576 5 2PZ 0.96490 6 3S 0.98351 7 3PX 0.34575 8 3PY 0.34575 9 3PZ 0.19766 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88933 18 2PX 0.63576 19 2PY 0.63576 20 2PZ 0.96490 21 3S 0.98351 22 3PX 0.34575 23 3PY 0.34575 24 3PZ 0.19766 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450332 0.549668 2 N 0.549668 6.450332 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8444 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= -10.0487 YY= -10.0487 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0388 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= -8.0059 YYYY= -8.0059 ZZZZ= -30.5642 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6686 XXZZ= -6.0682 YYZZ= -6.0682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345677149733D+01 E-N=-3.026380857950D+02 KE= 1.084744923301D+02 Symmetry AG KE= 5.302721410085D+01 Symmetry B1G KE= 1.321695402027D-33 Symmetry B2G KE= 4.127767971386D-31 Symmetry B3G KE= 2.163517283252D-32 Symmetry AU KE= 5.004475110504D-33 Symmetry B1U KE= 4.865758075101D+01 Symmetry B2U KE= 3.394848739133D+00 Symmetry B3U KE= 3.394848739133D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446747 21.954588 2 (SGU)--O -14.445099 21.970868 3 (SGG)--O -1.123879 2.540107 4 (SGU)--O -0.553402 2.357923 5 (PIU)--O -0.462423 1.697424 6 (PIU)--O -0.462423 1.697424 7 (SGG)--O -0.426878 2.018913 8 (PIG)--V -0.024085 2.078618 9 (PIG)--V -0.024085 2.078618 10 (SGU)--V 0.413694 1.621312 11 (SGG)--V 0.591033 1.501962 12 (PIU)--V 0.605886 2.341348 13 (PIU)--V 0.605886 2.341348 14 (SGG)--V 0.640054 2.074442 15 (PIG)--V 0.751167 2.680836 16 (PIG)--V 0.751167 2.680836 17 (SGU)--V 0.785299 3.559721 18 (SGU)--V 1.238985 2.873276 19 (DLTG)--V 1.449888 2.592472 20 (DLTG)--V 1.449888 2.592472 21 (PIU)--V 1.548066 2.994522 22 (PIU)--V 1.548066 2.994522 23 (DLTU)--V 1.939060 3.095302 24 (DLTU)--V 1.939060 3.095302 25 (SGG)--V 2.404401 4.078242 26 (PIG)--V 2.593770 3.925423 27 (PIG)--V 2.593770 3.925423 28 (SGU)--V 2.816878 5.873515 29 (SGG)--V 3.289417 8.512360 30 (SGU)--V 3.588237 9.619122 Total kinetic energy from orbitals= 1.084744923301D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optf N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23049 2 N 1 S Val( 2S) 1.62476 -0.66451 3 N 1 S Ryd( 3S) 0.02194 0.91133 4 N 1 S Ryd( 4S) 0.00002 3.37469 5 N 1 px Val( 2p) 0.99541 -0.22152 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22152 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34171 -0.18556 10 N 1 pz Ryd( 3p) 0.00667 0.62725 11 N 1 dxy Ryd( 3d) 0.00000 1.69447 12 N 1 dxz Ryd( 3d) 0.00455 2.05444 13 N 1 dyz Ryd( 3d) 0.00455 2.05444 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69447 15 N 1 dz2 Ryd( 3d) 0.00514 2.55328 16 N 2 S Cor( 1S) 1.99975 -14.23049 17 N 2 S Val( 2S) 1.62476 -0.66451 18 N 2 S Ryd( 3S) 0.02194 0.91133 19 N 2 S Ryd( 4S) 0.00002 3.37469 20 N 2 px Val( 2p) 0.99541 -0.22152 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22152 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34171 -0.18556 25 N 2 pz Ryd( 3p) 0.00667 0.62725 26 N 2 dxy Ryd( 3d) 0.00000 1.69447 27 N 2 dxz Ryd( 3d) 0.00455 2.05444 28 N 2 dyz Ryd( 3d) 0.00455 2.05444 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69447 30 N 2 dz2 Ryd( 3d) 0.00514 2.55328 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91459 0.08590 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91459 ( 99.1459% of 10) Natural Minimal Basis 13.91410 ( 99.3864% of 14) Natural Rydberg Basis 0.08590 ( 0.6136% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98734 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 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 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 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 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00654) RY*( 1) N 1 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.24%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.24%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)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*( 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%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24074 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46242 3. BD ( 3) N 1 - N 2 2.00000 -0.46242 4. CR ( 1) N 1 1.99975 -14.23118 18(v) 5. CR ( 1) N 2 1.99975 -14.23118 8(v) 6. LP ( 1) N 1 1.99367 -0.63885 18(v) 7. LP ( 1) N 2 1.99367 -0.63885 8(v) 8. RY*( 1) N 1 0.00654 0.73206 9. RY*( 2) N 1 0.00004 1.44186 10. RY*( 3) N 1 0.00000 0.67426 11. RY*( 4) N 1 0.00000 0.67426 12. RY*( 5) N 1 0.00000 3.33420 13. RY*( 6) N 1 0.00000 1.69447 14. RY*( 7) N 1 0.00000 2.05060 15. RY*( 8) N 1 0.00000 2.05060 16. RY*( 9) N 1 0.00000 1.69447 17. RY*( 10) N 1 0.00000 1.91899 18. RY*( 1) N 2 0.00654 0.73206 19. RY*( 2) N 2 0.00004 1.44186 20. RY*( 3) N 2 0.00000 0.67426 21. RY*( 4) N 2 0.00000 0.67426 22. RY*( 5) N 2 0.00000 3.33420 23. RY*( 6) N 2 0.00000 1.69447 24. RY*( 7) N 2 0.00000 2.05060 25. RY*( 8) N 2 0.00000 2.05060 26. RY*( 9) N 2 0.00000 1.69447 27. RY*( 10) N 2 0.00000 1.91899 28. BD*( 1) N 1 - N 2 0.00000 0.89857 29. BD*( 2) N 1 - N 2 0.00000 0.02507 30. BD*( 3) N 1 - N 2 0.00000 0.02507 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RB3LYP|6-31G(d,p)|N2|ZX2015|16-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||Optf N2||0,1|N,-1.5308705784,0.4876641627,-1. 8252978666|N,-0.8009919416,0.5196072973,-0.9957079034||Version=EM64W-G 09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=1.083e-009|RMSF=1.279e-004| Dipole=0.,0.,0.|Quadrupole=-0.1188918,0.3852077,-0.2663159,-0.0221042, -0.5740658,-0.025124|PG=D*H [C*(N1.N1)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:29:32 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" ------- Optf N2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.5308705784,0.4876641627,-1.8252978666 N,0,-0.8009919416,0.5196072973,-0.9957079034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 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 -1.530871 0.487664 -1.825298 2 7 0 -0.800992 0.519607 -0.995708 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552712 2 7 0 0.000000 0.000000 -0.552712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0698489 59.0698489 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4567714973 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\1styearlab\N2_optf_pop_zx2015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128660 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.13D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.34D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.12D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. 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0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06011 18 2PX 0.00000 0.00000 0.05129 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05129 0.00000 20 2PZ -0.00414 0.06011 0.00000 0.00000 0.14830 21 3S 0.00397 -0.05974 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05255 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05255 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87712 7 3PX 0.00000 0.10970 8 3PY 0.00000 0.00000 0.10970 9 3PZ 0.00000 0.00000 0.00000 0.08568 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03184 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05974 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16832 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06907 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06907 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00330 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47979 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61858 21 3S -0.04368 0.43435 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11033 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00931 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 0.87712 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ 0.00000 0.00000 0.00000 0.08568 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03184 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88933 3 2PX 0.63576 4 2PY 0.63576 5 2PZ 0.96490 6 3S 0.98351 7 3PX 0.34575 8 3PY 0.34575 9 3PZ 0.19766 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88933 18 2PX 0.63576 19 2PY 0.63576 20 2PZ 0.96490 21 3S 0.98351 22 3PX 0.34575 23 3PY 0.34575 24 3PZ 0.19766 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450332 0.549668 2 N 0.549668 6.450332 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8444 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= -10.0487 YY= -10.0487 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0388 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= -8.0059 YYYY= -8.0059 ZZZZ= -30.5642 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6686 XXZZ= -6.0682 YYZZ= -6.0682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345677149733D+01 E-N=-3.026380857950D+02 KE= 1.084744923301D+02 Symmetry AG KE= 5.302721410085D+01 Symmetry B1G KE= 4.217723392380D-33 Symmetry B2G KE= 1.633973659732D-31 Symmetry B3G KE= 2.083698901824D-32 Symmetry AU KE= 6.308666280705D-33 Symmetry B1U KE= 4.865758075101D+01 Symmetry B2U KE= 3.394848739133D+00 Symmetry B3U KE= 3.394848739133D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446747 21.954588 2 (SGU)--O -14.445099 21.970868 3 (SGG)--O -1.123879 2.540107 4 (SGU)--O -0.553402 2.357923 5 (PIU)--O -0.462423 1.697424 6 (PIU)--O -0.462423 1.697424 7 (SGG)--O -0.426878 2.018913 8 (PIG)--V -0.024085 2.078618 9 (PIG)--V -0.024085 2.078618 10 (SGU)--V 0.413694 1.621312 11 (SGG)--V 0.591033 1.501962 12 (PIU)--V 0.605886 2.341348 13 (PIU)--V 0.605886 2.341348 14 (SGG)--V 0.640054 2.074442 15 (PIG)--V 0.751167 2.680836 16 (PIG)--V 0.751167 2.680836 17 (SGU)--V 0.785299 3.559721 18 (SGU)--V 1.238985 2.873276 19 (DLTG)--V 1.449888 2.592472 20 (DLTG)--V 1.449888 2.592472 21 (PIU)--V 1.548066 2.994522 22 (PIU)--V 1.548066 2.994522 23 (DLTU)--V 1.939060 3.095302 24 (DLTU)--V 1.939060 3.095302 25 (SGG)--V 2.404401 4.078242 26 (PIG)--V 2.593770 3.925423 27 (PIG)--V 2.593770 3.925423 28 (SGU)--V 2.816878 5.873515 29 (SGG)--V 3.289417 8.512360 30 (SGU)--V 3.588237 9.619122 Total kinetic energy from orbitals= 1.084744923301D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.332 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.334 ******************************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: Optf N2 Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23049 2 N 1 S Val( 2S) 1.62476 -0.66451 3 N 1 S Ryd( 3S) 0.02194 0.91133 4 N 1 S Ryd( 4S) 0.00002 3.37469 5 N 1 px Val( 2p) 0.99541 -0.22152 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22152 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34171 -0.18556 10 N 1 pz Ryd( 3p) 0.00667 0.62725 11 N 1 dxy Ryd( 3d) 0.00000 1.69447 12 N 1 dxz Ryd( 3d) 0.00455 2.05444 13 N 1 dyz Ryd( 3d) 0.00455 2.05444 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69447 15 N 1 dz2 Ryd( 3d) 0.00514 2.55328 16 N 2 S Cor( 1S) 1.99975 -14.23049 17 N 2 S Val( 2S) 1.62476 -0.66451 18 N 2 S Ryd( 3S) 0.02194 0.91133 19 N 2 S Ryd( 4S) 0.00002 3.37469 20 N 2 px Val( 2p) 0.99541 -0.22152 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22152 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34171 -0.18556 25 N 2 pz Ryd( 3p) 0.00667 0.62725 26 N 2 dxy Ryd( 3d) 0.00000 1.69447 27 N 2 dxz Ryd( 3d) 0.00455 2.05444 28 N 2 dyz Ryd( 3d) 0.00455 2.05444 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69447 30 N 2 dz2 Ryd( 3d) 0.00514 2.55328 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04295 7.00000 N 2 0.00000 1.99975 4.95730 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91459 0.08590 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91459 ( 99.1459% of 10) Natural Minimal Basis 13.91410 ( 99.3864% of 14) Natural Rydberg Basis 0.08590 ( 0.6136% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98734 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 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 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 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 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00654) RY*( 1) N 1 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.24%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.24%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)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*( 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%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24074 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46242 3. BD ( 3) N 1 - N 2 2.00000 -0.46242 4. CR ( 1) N 1 1.99975 -14.23118 18(v) 5. CR ( 1) N 2 1.99975 -14.23118 8(v) 6. LP ( 1) N 1 1.99367 -0.63885 18(v) 7. LP ( 1) N 2 1.99367 -0.63885 8(v) 8. RY*( 1) N 1 0.00654 0.73206 9. RY*( 2) N 1 0.00004 1.44186 10. RY*( 3) N 1 0.00000 0.67426 11. RY*( 4) N 1 0.00000 0.67426 12. RY*( 5) N 1 0.00000 3.33420 13. RY*( 6) N 1 0.00000 1.69447 14. RY*( 7) N 1 0.00000 2.05060 15. RY*( 8) N 1 0.00000 2.05060 16. RY*( 9) N 1 0.00000 1.69447 17. RY*( 10) N 1 0.00000 1.91899 18. RY*( 1) N 2 0.00654 0.73206 19. RY*( 2) N 2 0.00004 1.44186 20. RY*( 3) N 2 0.00000 0.67426 21. RY*( 4) N 2 0.00000 0.67426 22. RY*( 5) N 2 0.00000 3.33420 23. RY*( 6) N 2 0.00000 1.69447 24. RY*( 7) N 2 0.00000 2.05060 25. RY*( 8) N 2 0.00000 2.05060 26. RY*( 9) N 2 0.00000 1.69447 27. RY*( 10) N 2 0.00000 1.91899 28. BD*( 1) N 1 - N 2 0.00000 0.89857 29. BD*( 2) N 1 - N 2 0.00000 0.02507 30. BD*( 3) N 1 - N 2 0.00000 0.02507 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.4818 -19.4818 0.0007 0.0019 0.0019 2457.9759 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 -- 2457.9759 Red. masses -- 14.0031 Frc consts -- 49.8458 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.55266 30.55266 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83490 Rotational constant (GHZ): 59.069849 Zero-point vibrational energy 14702.0 (Joules/Mol) 3.51385 (Kcal/Mol) Vibrational temperatures: 3536.47 (Kelvin) Zero-point correction= 0.005600 (Hartree/Particle) Thermal correction to Energy= 0.007960 Thermal correction to Enthalpy= 0.008904 Thermal correction to Gibbs Free Energy= -0.012850 Sum of electronic and zero-point Energies= -109.518529 Sum of electronic and thermal Energies= -109.516168 Sum of electronic and thermal Enthalpies= -109.515224 Sum of electronic and thermal Free Energies= -109.536979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.995 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.861 Vibrational 3.514 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.813834D+06 5.910536 13.609512 Total V=0 0.306341D+09 8.486205 19.540209 Vib (Bot) 0.265665D-02 -2.575666 -5.930690 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525856D+02 1.720867 3.962442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000146220 -0.000006399 -0.000166195 2 7 0.000146220 0.000006399 0.000166195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166195 RMS 0.000127857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221454 RMS 0.000221454 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.60081 ITU= 0 Eigenvalues --- 1.60081 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08895 0.00022 0.00000 0.00014 0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000221 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.531784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RB3LYP|6-31G(d,p)|N2|ZX2015|16-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Optf N2||0,1|N,-1.5308705784,0.4876641627,-1.8252978666|N,- 0.8009919416,0.5196072973,-0.9957079034||Version=EM64W-G09RevD.01|Stat e=1-SGG|HF=-109.5241287|RMSD=0.000e+000|RMSF=1.279e-004|ZeroPoint=0.00 55997|Thermal=0.0079602|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=9.2743212,0.1372698,6.143808 ,3.5650122,0.1560227,10.1898416|PG=D*H [C*(N1.N1)]|NImag=0||0.69782760 ,0.03054482,0.00123623,0.79327462,0.03471766,0.90154614,-0.69782760,-0 .03054482,-0.79327462,0.69782760,-0.03054482,-0.00123623,-0.03471766,0 .03054482,0.00123623,-0.79327462,-0.03471766,-0.90154614,0.79327462,0. 03471766,0.90154614||0.00014622,0.00000640,0.00016620,-0.00014622,-0.0 0000640,-0.00016620|||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 14:29:39 2016.