Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_N2_OPT.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; ---------- LWL_N2_OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -3.27623 0.9743 0. N -4.64623 0.9743 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.276231 0.974304 0.000000 2 7 0 -4.646231 0.974304 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.685000 2 7 0 0.000000 0.000000 -0.685000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 38.4576439 38.4576439 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 18.9267760737 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.66D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.413069862 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0168 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.49608 -14.49578 -0.98097 -0.61921 -0.41393 Alpha occ. eigenvalues -- -0.39582 -0.39582 Alpha virt. eigenvalues -- -0.12121 -0.12121 0.20388 0.61294 0.62370 Alpha virt. eigenvalues -- 0.63325 0.63325 0.67525 0.72353 0.72353 Alpha virt. eigenvalues -- 1.07936 1.40889 1.40889 1.53920 1.53920 Alpha virt. eigenvalues -- 1.80699 1.80699 2.04932 2.32038 2.32038 Alpha virt. eigenvalues -- 2.64366 3.20098 3.49834 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.49608 -14.49578 -0.98097 -0.61921 -0.41393 1 1 N 1S 0.70216 0.70216 -0.15109 -0.16167 -0.05784 2 2S 0.02398 0.02352 0.34349 0.37279 0.10657 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 -0.00091 -0.00068 -0.17216 0.14533 0.46665 6 3S 0.00181 0.00261 0.25263 0.50656 0.28361 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00034 -0.00018 -0.04153 0.03289 0.22530 10 4XX -0.00544 -0.00557 -0.01018 -0.00415 0.00051 11 4YY -0.00544 -0.00557 -0.01018 -0.00415 0.00051 12 4ZZ -0.00553 -0.00514 0.01993 -0.02557 -0.02969 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70216 -0.70216 -0.15109 0.16167 -0.05784 17 2S 0.02398 -0.02352 0.34349 -0.37279 0.10657 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 0.00091 -0.00068 0.17216 0.14533 -0.46665 21 3S 0.00181 -0.00261 0.25263 -0.50656 0.28361 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00034 -0.00018 0.04153 0.03289 -0.22530 25 4XX -0.00544 0.00557 -0.01018 0.00415 0.00051 26 4YY -0.00544 0.00557 -0.01018 0.00415 0.00051 27 4ZZ -0.00553 0.00514 0.01993 0.02557 -0.02969 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 -- -0.39582 -0.39582 -0.12121 -0.12121 0.20388 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09643 2 2S 0.00000 0.00000 0.00000 0.00000 0.22930 3 2PX 0.00000 0.44694 0.50987 0.00000 0.00000 4 2PY 0.44694 0.00000 0.00000 0.50987 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.47920 6 3S 0.00000 0.00000 0.00000 0.00000 1.24269 7 3PX 0.00000 0.27614 0.43042 0.00000 0.00000 8 3PY 0.27614 0.00000 0.00000 0.43042 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.13281 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00666 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00666 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02390 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03032 0.00993 0.00000 0.00000 15 4YZ -0.03032 0.00000 0.00000 0.00993 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09643 17 2S 0.00000 0.00000 0.00000 0.00000 -0.22930 18 2PX 0.00000 0.44694 -0.50987 0.00000 0.00000 19 2PY 0.44694 0.00000 0.00000 -0.50987 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.47920 21 3S 0.00000 0.00000 0.00000 0.00000 -1.24269 22 3PX 0.00000 0.27614 -0.43042 0.00000 0.00000 23 3PY 0.27614 0.00000 0.00000 -0.43042 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.13281 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00666 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00666 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02390 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.03032 0.00993 0.00000 0.00000 30 4YZ 0.03032 0.00000 0.00000 0.00993 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.61294 0.62370 0.63325 0.63325 0.67525 1 1 N 1S 0.00979 0.00471 0.00000 0.00000 0.02604 2 2S -0.17885 -0.85318 0.00000 0.00000 0.18297 3 2PX 0.00000 0.00000 0.68693 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.68693 0.00000 5 2PZ -0.64627 -0.17655 0.00000 0.00000 -0.56258 6 3S -0.70716 1.12249 0.00000 0.00000 -0.02514 7 3PX 0.00000 0.00000 -0.63763 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63763 0.00000 9 3PZ 1.33883 0.13548 0.00000 0.00000 0.82226 10 4XX -0.01893 -0.15123 0.00000 0.00000 -0.01735 11 4YY -0.01893 -0.15123 0.00000 0.00000 -0.01735 12 4ZZ -0.18509 -0.22819 0.00000 0.00000 0.17182 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04921 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04921 0.00000 16 2 N 1S -0.00979 0.00471 0.00000 0.00000 0.02604 17 2S 0.17885 -0.85318 0.00000 0.00000 0.18297 18 2PX 0.00000 0.00000 0.68693 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.68693 0.00000 20 2PZ -0.64627 0.17655 0.00000 0.00000 0.56258 21 3S 0.70716 1.12249 0.00000 0.00000 -0.02514 22 3PX 0.00000 0.00000 -0.63763 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63763 0.00000 24 3PZ 1.33883 -0.13548 0.00000 0.00000 -0.82226 25 4XX 0.01893 -0.15123 0.00000 0.00000 -0.01735 26 4YY 0.01893 -0.15123 0.00000 0.00000 -0.01735 27 4ZZ 0.18509 -0.22819 0.00000 0.00000 0.17182 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04921 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04921 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.72353 0.72353 1.07936 1.40889 1.40889 1 1 N 1S 0.00000 0.00000 -0.04603 0.00000 0.00000 2 2S 0.00000 0.00000 -1.16403 0.00000 0.00000 3 2PX -0.66782 0.00000 0.00000 0.11585 0.00000 4 2PY 0.00000 -0.66782 0.00000 0.00000 0.11585 5 2PZ 0.00000 0.00000 0.17657 0.00000 0.00000 6 3S 0.00000 0.00000 4.14234 0.00000 0.00000 7 3PX 1.06225 0.00000 0.00000 0.02438 0.00000 8 3PY 0.00000 1.06225 0.00000 0.00000 0.02438 9 3PZ 0.00000 0.00000 -2.07117 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.18309 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.18309 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.17149 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00765 0.00000 0.00000 0.62430 0.00000 15 4YZ 0.00000 0.00765 0.00000 0.00000 0.62430 16 2 N 1S 0.00000 0.00000 0.04603 0.00000 0.00000 17 2S 0.00000 0.00000 1.16403 0.00000 0.00000 18 2PX 0.66782 0.00000 0.00000 0.11585 0.00000 19 2PY 0.00000 0.66782 0.00000 0.00000 0.11585 20 2PZ 0.00000 0.00000 0.17657 0.00000 0.00000 21 3S 0.00000 0.00000 -4.14234 0.00000 0.00000 22 3PX -1.06225 0.00000 0.00000 0.02438 0.00000 23 3PY 0.00000 -1.06225 0.00000 0.00000 0.02438 24 3PZ 0.00000 0.00000 -2.07117 0.00000 0.00000 25 4XX 0.00000 0.00000 0.18309 0.00000 0.00000 26 4YY 0.00000 0.00000 0.18309 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.17149 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00765 0.00000 0.00000 -0.62430 0.00000 30 4YZ 0.00000 0.00765 0.00000 0.00000 -0.62430 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.53920 1.53920 1.80699 1.80699 2.04932 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01471 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36932 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38016 6 3S 0.00000 0.00000 0.00000 0.00000 0.28475 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.36256 10 4XX 0.59242 0.00000 0.63449 0.00000 -0.42568 11 4YY -0.59242 0.00000 -0.63449 0.00000 -0.42568 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59342 13 4XY 0.00000 0.68407 0.00000 0.73264 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 -0.01471 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36932 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.38016 21 3S 0.00000 0.00000 0.00000 0.00000 0.28475 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.36256 25 4XX 0.59242 0.00000 -0.63449 0.00000 -0.42568 26 4YY -0.59242 0.00000 0.63449 0.00000 -0.42568 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59342 28 4XY 0.00000 0.68407 0.00000 -0.73264 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.32038 2.32038 2.64366 3.20098 3.49834 1 1 N 1S 0.00000 0.00000 -0.07806 -0.28666 -0.30986 2 2S 0.00000 0.00000 -0.26240 1.06353 0.85011 3 2PX 0.00000 -0.00284 0.00000 0.00000 0.00000 4 2PY -0.00284 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.41577 -0.03890 0.23716 6 3S 0.00000 0.00000 2.67351 0.93018 2.32262 7 3PX 0.00000 -0.34189 0.00000 0.00000 0.00000 8 3PY -0.34189 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.64058 -0.05348 -0.60864 10 4XX 0.00000 0.00000 -0.57647 -0.95042 -1.00644 11 4YY 0.00000 0.00000 -0.57647 -0.95042 -1.00644 12 4ZZ 0.00000 0.00000 1.12856 -0.81991 -1.21403 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.88986 0.00000 0.00000 0.00000 15 4YZ 0.88986 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.07806 -0.28666 0.30986 17 2S 0.00000 0.00000 0.26240 1.06353 -0.85011 18 2PX 0.00000 0.00284 0.00000 0.00000 0.00000 19 2PY 0.00284 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.41577 0.03890 0.23716 21 3S 0.00000 0.00000 -2.67351 0.93018 -2.32262 22 3PX 0.00000 0.34189 0.00000 0.00000 0.00000 23 3PY 0.34189 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.64058 0.05348 -0.60864 25 4XX 0.00000 0.00000 0.57647 -0.95042 1.00644 26 4YY 0.00000 0.00000 0.57647 -0.95042 1.00644 27 4ZZ 0.00000 0.00000 -1.12856 -0.81991 1.21403 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.88986 0.00000 0.00000 0.00000 30 4YZ 0.88986 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07673 2 2S -0.16995 0.53889 3 2PX 0.00000 0.00000 0.39950 4 2PY 0.00000 0.00000 0.00000 0.39950 5 2PZ -0.05118 0.08947 0.00000 0.00000 0.53705 6 3S -0.26672 0.61189 0.00000 0.00000 0.32494 7 3PX 0.00000 0.00000 0.24683 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24683 0.00000 9 3PZ -0.02393 0.04402 0.00000 0.00000 0.23413 10 4XX -0.01111 -0.01051 0.00000 0.00000 0.00279 11 4YY -0.01111 -0.01051 0.00000 0.00000 0.00279 12 4ZZ -0.00931 -0.01221 0.00000 0.00000 -0.04199 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02710 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02710 0.00000 16 2 N 1S 0.00008 0.00505 0.00000 0.00000 0.04470 17 2S 0.00505 -0.01921 0.00000 0.00000 -0.12717 18 2PX 0.00000 0.00000 0.39950 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.39950 0.00000 20 2PZ -0.04470 0.12717 0.00000 0.00000 -0.45256 21 3S 0.05352 -0.14371 0.00000 0.00000 0.03047 22 3PX 0.00000 0.00000 0.24683 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24683 0.00000 24 3PZ 0.00215 0.00501 0.00000 0.00000 -0.21501 25 4XX 0.00186 -0.00379 0.00000 0.00000 0.00519 26 4YY 0.00186 -0.00379 0.00000 0.00000 0.00519 27 4ZZ -0.01141 0.02640 0.00000 0.00000 -0.02714 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02710 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02710 0.00000 6 7 8 9 10 6 3S 0.80174 7 3PX 0.00000 0.15250 8 3PY 0.00000 0.00000 0.15250 9 3PZ 0.14014 0.00000 0.00000 0.10713 10 4XX -0.00911 0.00000 0.00000 0.00080 0.00036 11 4YY -0.00911 0.00000 0.00000 0.00080 0.00036 12 4ZZ -0.03272 0.00000 0.00000 -0.01672 -0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01674 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01674 0.00000 0.00000 16 2 N 1S 0.05352 0.00000 0.00000 -0.00215 0.00186 17 2S -0.14371 0.00000 0.00000 -0.00501 -0.00379 18 2PX 0.00000 0.24683 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24683 0.00000 0.00000 20 2PZ -0.03047 0.00000 0.00000 -0.21501 -0.00519 21 3S -0.22469 0.00000 0.00000 0.07349 -0.00064 22 3PX 0.00000 0.15250 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.15250 0.00000 0.00000 24 3PZ -0.07349 0.00000 0.00000 -0.10280 -0.00134 25 4XX -0.00064 0.00000 0.00000 0.00134 0.00017 26 4YY -0.00064 0.00000 0.00000 0.00134 0.00017 27 4ZZ 0.01914 0.00000 0.00000 -0.01336 -0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01674 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01674 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00011 0.00398 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00186 -0.01141 0.00000 0.00000 0.00000 17 2S -0.00379 0.02640 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02710 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02710 20 2PZ -0.00519 0.02714 0.00000 0.00000 0.00000 21 3S -0.00064 0.01914 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01674 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01674 24 3PZ -0.00134 0.01336 0.00000 0.00000 0.00000 25 4XX 0.00017 -0.00065 0.00000 0.00000 0.00000 26 4YY 0.00017 -0.00065 0.00000 0.00000 0.00000 27 4ZZ -0.00065 0.00126 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 -0.00184 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00184 16 17 18 19 20 16 2 N 1S 2.07673 17 2S -0.16995 0.53889 18 2PX 0.00000 0.00000 0.39950 19 2PY 0.00000 0.00000 0.00000 0.39950 20 2PZ 0.05118 -0.08947 0.00000 0.00000 0.53705 21 3S -0.26672 0.61189 0.00000 0.00000 -0.32494 22 3PX 0.00000 0.00000 0.24683 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24683 0.00000 24 3PZ 0.02393 -0.04402 0.00000 0.00000 0.23413 25 4XX -0.01111 -0.01051 0.00000 0.00000 -0.00279 26 4YY -0.01111 -0.01051 0.00000 0.00000 -0.00279 27 4ZZ -0.00931 -0.01221 0.00000 0.00000 0.04199 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02710 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02710 0.00000 21 22 23 24 25 21 3S 0.80174 22 3PX 0.00000 0.15250 23 3PY 0.00000 0.00000 0.15250 24 3PZ -0.14014 0.00000 0.00000 0.10713 25 4XX -0.00911 0.00000 0.00000 -0.00080 0.00036 26 4YY -0.00911 0.00000 0.00000 -0.00080 0.00036 27 4ZZ -0.03272 0.00000 0.00000 0.01672 -0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01674 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01674 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00011 0.00398 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07673 2 2S -0.03777 0.53889 3 2PX 0.00000 0.00000 0.39950 4 2PY 0.00000 0.00000 0.00000 0.39950 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.53705 6 3S -0.04584 0.47452 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12818 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12818 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12158 10 4XX -0.00056 -0.00668 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00668 0.00000 0.00000 0.00000 12 4ZZ -0.00047 -0.00776 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00002 0.00000 0.00000 -0.00053 17 2S 0.00002 -0.00178 0.00000 0.00000 0.01881 18 2PX 0.00000 0.00000 0.01868 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01868 0.00000 20 2PZ -0.00053 0.01881 0.00000 0.00000 0.09570 21 3S 0.00233 -0.03727 0.00000 0.00000 -0.00604 22 3PX 0.00000 0.00000 0.04105 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04105 0.00000 24 3PZ 0.00022 0.00239 0.00000 0.00000 0.04552 25 4XX 0.00000 -0.00018 0.00000 0.00000 -0.00039 26 4YY 0.00000 -0.00018 0.00000 0.00000 -0.00039 27 4ZZ -0.00039 0.00727 0.00000 0.00000 0.00942 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00361 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00361 0.00000 6 7 8 9 10 6 3S 0.80174 7 3PX 0.00000 0.15250 8 3PY 0.00000 0.00000 0.15250 9 3PZ 0.00000 0.00000 0.00000 0.10713 10 4XX -0.00611 0.00000 0.00000 0.00000 0.00036 11 4YY -0.00611 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02193 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 0.00233 0.00000 0.00000 0.00022 0.00000 17 2S -0.03727 0.00000 0.00000 0.00239 -0.00018 18 2PX 0.00000 0.04105 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04105 0.00000 0.00000 20 2PZ -0.00604 0.00000 0.00000 0.04552 -0.00039 21 3S -0.11040 0.00000 0.00000 -0.04305 -0.00014 22 3PX 0.00000 0.07493 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07493 0.00000 0.00000 24 3PZ -0.04305 0.00000 0.00000 0.02127 -0.00055 25 4XX -0.00014 0.00000 0.00000 -0.00055 0.00001 26 4YY -0.00014 0.00000 0.00000 -0.00055 0.00000 27 4ZZ 0.00666 0.00000 0.00000 0.00585 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00316 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00316 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00004 0.00398 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00184 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 16 2 N 1S 0.00000 -0.00039 0.00000 0.00000 0.00000 17 2S -0.00018 0.00727 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00361 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00361 20 2PZ -0.00039 0.00942 0.00000 0.00000 0.00000 21 3S -0.00014 0.00666 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00316 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00316 24 3PZ -0.00055 0.00585 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00060 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 0.00055 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00055 16 17 18 19 20 16 2 N 1S 2.07673 17 2S -0.03777 0.53889 18 2PX 0.00000 0.00000 0.39950 19 2PY 0.00000 0.00000 0.00000 0.39950 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.53705 21 3S -0.04584 0.47452 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12818 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12818 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12158 25 4XX -0.00056 -0.00668 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00668 0.00000 0.00000 0.00000 27 4ZZ -0.00047 -0.00776 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 0.80174 22 3PX 0.00000 0.15250 23 3PY 0.00000 0.00000 0.15250 24 3PZ 0.00000 0.00000 0.00000 0.10713 25 4XX -0.00611 0.00000 0.00000 0.00000 0.00036 26 4YY -0.00611 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02193 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 0.00036 27 4ZZ -0.00004 0.00398 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00184 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 Gross orbital populations: 1 1 1 N 1S 1.99317 2 2S 0.94360 3 2PX 0.59102 4 2PY 0.59102 5 2PZ 0.82073 6 3S 1.00821 7 3PX 0.39982 8 3PY 0.39982 9 3PZ 0.25981 10 4XX -0.01424 11 4YY -0.01424 12 4ZZ 0.00296 13 4XY 0.00000 14 4XZ 0.00915 15 4YZ 0.00915 16 2 N 1S 1.99317 17 2S 0.94360 18 2PX 0.59102 19 2PY 0.59102 20 2PZ 0.82073 21 3S 1.00821 22 3PX 0.39982 23 3PY 0.39982 24 3PZ 0.25981 25 4XX -0.01424 26 4YY -0.01424 27 4ZZ 0.00296 28 4XY 0.00000 29 4XZ 0.00915 30 4YZ 0.00915 Condensed to atoms (all electrons): 1 2 1 N 6.597996 0.402004 2 N 0.402004 6.597996 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 47.9568 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= -10.6837 YY= -10.6837 ZZ= -11.5831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2998 YY= 0.2998 ZZ= -0.5996 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= -8.9808 YYYY= -8.9808 ZZZZ= -41.3755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9936 XXZZ= -8.0202 YYZZ= -8.0202 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.892677607366D+01 E-N=-2.928651588145D+02 KE= 1.076055069428D+02 Symmetry AG KE= 5.221738627896D+01 Symmetry B1G KE= 5.816721733105D-35 Symmetry B2G KE= 2.720661022302D-32 Symmetry B3G KE= 1.105550898572D-32 Symmetry AU KE= 1.688883273145D-34 Symmetry B1U KE= 4.888268706124D+01 Symmetry B2U KE= 3.252716801303D+00 Symmetry B3U KE= 3.252716801303D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.496081 21.973560 2 (SGU)--O -14.495784 21.976117 3 (SGG)--O -0.980966 2.140728 4 (SGU)--O -0.619210 2.465227 5 (SGG)--O -0.413930 1.994405 6 (PIU)--O -0.395820 1.626358 7 (PIU)--O -0.395820 1.626358 8 (PIG)--V -0.121208 2.087938 9 (PIG)--V -0.121208 2.087938 10 (SGU)--V 0.203875 2.773917 11 (SGU)--V 0.612944 2.620120 12 (SGG)--V 0.623697 1.836056 13 (PIU)--V 0.633246 2.624309 14 (PIU)--V 0.633246 2.624309 15 (SGG)--V 0.675253 2.024048 16 (PIG)--V 0.723527 2.548597 17 (PIG)--V 0.723527 2.548597 18 (SGU)--V 1.079359 2.119978 19 (PIU)--V 1.408892 2.624599 20 (PIU)--V 1.408892 2.624599 21 (DLTG)--V 1.539197 2.662511 22 (DLTG)--V 1.539197 2.662511 23 (DLTU)--V 1.806990 2.957708 24 (DLTU)--V 1.806990 2.957708 25 (SGG)--V 2.049324 3.656979 26 (PIG)--V 2.320384 3.557263 27 (PIG)--V 2.320384 3.557263 28 (SGU)--V 2.643660 4.389947 29 (SGG)--V 3.200982 8.874969 30 (SGU)--V 3.498335 9.116065 Total kinetic energy from orbitals= 1.076055069428D+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: LWL_N2_OPT Storage needed: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.37463 2 N 1 S Val( 2S) 1.78689 -0.75576 3 N 1 S Ryd( 3S) 0.01081 0.86995 4 N 1 S Ryd( 4S) 0.00000 3.29364 5 N 1 px Val( 2p) 0.99744 -0.25239 6 N 1 px Ryd( 3p) 0.00022 0.67697 7 N 1 py Val( 2p) 0.99744 -0.25239 8 N 1 py Ryd( 3p) 0.00022 0.67697 9 N 1 pz Val( 2p) 1.19782 -0.22641 10 N 1 pz Ryd( 3p) 0.00283 0.67471 11 N 1 dxy Ryd( 3d) 0.00000 1.67309 12 N 1 dxz Ryd( 3d) 0.00234 1.85993 13 N 1 dyz Ryd( 3d) 0.00234 1.85993 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67309 15 N 1 dz2 Ryd( 3d) 0.00175 2.30923 16 N 2 S Cor( 1S) 1.99989 -14.37463 17 N 2 S Val( 2S) 1.78689 -0.75576 18 N 2 S Ryd( 3S) 0.01081 0.86995 19 N 2 S Ryd( 4S) 0.00000 3.29364 20 N 2 px Val( 2p) 0.99744 -0.25239 21 N 2 px Ryd( 3p) 0.00022 0.67697 22 N 2 py Val( 2p) 0.99744 -0.25239 23 N 2 py Ryd( 3p) 0.00022 0.67697 24 N 2 pz Val( 2p) 1.19782 -0.22641 25 N 2 pz Ryd( 3p) 0.00283 0.67471 26 N 2 dxy Ryd( 3d) 0.00000 1.67309 27 N 2 dxz Ryd( 3d) 0.00234 1.85993 28 N 2 dyz Ryd( 3d) 0.00234 1.85993 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67309 30 N 2 dz2 Ryd( 3d) 0.00175 2.30923 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99989 4.97960 0.02050 7.00000 N 2 0.00000 1.99989 4.97960 0.02050 7.00000 ======================================================================= * Total * 0.00000 3.99979 9.95920 0.04101 14.00000 Natural Population -------------------------------------------------------- Core 3.99979 ( 99.9947% of 4) Valence 9.95920 ( 99.5920% of 10) Natural Minimal Basis 13.95899 ( 99.7071% of 14) Natural Rydberg Basis 0.04101 ( 0.2929% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.79)2p( 3.19)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.79)2p( 3.19)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99746 0.00254 2 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99979 ( 99.995% of 4) Valence Lewis 9.99767 ( 99.977% of 10) ================== ============================ Total Lewis 13.99746 ( 99.982% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00254 ( 0.018% of 14) ================== ============================ Total non-Lewis 0.00254 ( 0.018% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 21.93%)p 3.55( 77.91%)d 0.01( 0.16%) 0.0000 -0.4581 0.0973 0.0001 0.0000 0.0000 0.0000 0.0000 0.8818 0.0400 0.0000 0.0000 0.0000 0.0000 -0.0396 ( 50.00%) 0.7071* N 2 s( 21.93%)p 3.55( 77.91%)d 0.01( 0.16%) 0.0000 -0.4581 0.0973 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8818 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0396 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0484 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 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( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.0484 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0484 0.0000 0.0000 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99989) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99884) LP ( 1) N 1 s( 78.96%)p 0.27( 21.03%)d 0.00( 0.01%) -0.0001 0.8882 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 0.4585 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0091 7. (1.99884) LP ( 1) N 2 s( 78.96%)p 0.27( 21.03%)d 0.00( 0.01%) -0.0001 0.8882 0.0251 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4585 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0091 8. (0.00125) RY*( 1) N 1 s( 6.98%)p13.27( 92.62%)d 0.06( 0.39%) 0.0000 0.0283 0.2618 -0.0221 0.0000 0.0000 0.0000 0.0000 -0.0550 0.9608 0.0000 0.0000 0.0000 0.0000 0.0627 9. (0.00001) RY*( 2) N 1 s( 2.36%)p 0.24( 0.56%)d41.20( 97.09%) 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( 92.14%)p 0.09( 7.86%)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( 0.23%)d99.99( 99.77%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 97.63%)p 0.00( 0.02%)d 0.02( 2.36%) 18. (0.00125) RY*( 1) N 2 s( 6.98%)p13.27( 92.62%)d 0.06( 0.39%) 0.0000 0.0283 0.2618 -0.0221 0.0000 0.0000 0.0000 0.0000 0.0550 -0.9608 0.0000 0.0000 0.0000 0.0000 0.0627 19. (0.00001) RY*( 2) N 2 s( 2.36%)p 0.24( 0.56%)d41.20( 97.09%) 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( 92.14%)p 0.09( 7.86%)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( 0.23%)d99.99( 99.77%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 97.63%)p 0.00( 0.02%)d 0.02( 2.36%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 21.93%)p 3.55( 77.91%)d 0.01( 0.16%) ( 50.00%) -0.7071* N 2 s( 21.93%)p 3.55( 77.91%)d 0.01( 0.16%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 1.32 15.10 0.126 5. CR ( 1) N 2 / 8. RY*( 1) N 1 1.32 15.10 0.126 6. LP ( 1) N 1 / 18. RY*( 1) N 2 1.53 1.43 0.042 7. LP ( 1) N 2 / 8. RY*( 1) N 1 1.53 1.43 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.84979 2. BD ( 2) N 1 - N 2 2.00000 -0.39582 3. BD ( 3) N 1 - N 2 2.00000 -0.39582 4. CR ( 1) N 1 1.99989 -14.37480 18(v) 5. CR ( 1) N 2 1.99989 -14.37480 8(v) 6. LP ( 1) N 1 1.99884 -0.70132 18(v) 7. LP ( 1) N 2 1.99884 -0.70132 8(v) 8. RY*( 1) N 1 0.00125 0.72646 9. RY*( 2) N 1 0.00001 2.32269 10. RY*( 3) N 1 0.00000 0.67815 11. RY*( 4) N 1 0.00000 0.67815 12. RY*( 5) N 1 0.00000 0.82309 13. RY*( 6) N 1 0.00000 1.67309 14. RY*( 7) N 1 0.00000 1.85798 15. RY*( 8) N 1 0.00000 1.85798 16. RY*( 9) N 1 0.00000 1.67309 17. RY*( 10) N 1 0.00000 3.25416 18. RY*( 1) N 2 0.00125 0.72646 19. RY*( 2) N 2 0.00001 2.32269 20. RY*( 3) N 2 0.00000 0.67815 21. RY*( 4) N 2 0.00000 0.67815 22. RY*( 5) N 2 0.00000 0.82309 23. RY*( 6) N 2 0.00000 1.67309 24. RY*( 7) N 2 0.00000 1.85798 25. RY*( 8) N 2 0.00000 1.85798 26. RY*( 9) N 2 0.00000 1.67309 27. RY*( 10) N 2 0.00000 3.25416 28. BD*( 1) N 1 - N 2 0.00000 0.33066 29. BD*( 2) N 1 - N 2 0.00000 -0.10743 30. BD*( 3) N 1 - N 2 0.00000 -0.10743 ------------------------------- Total Lewis 13.99746 ( 99.9819%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00254 ( 0.0181%) ------------------------------- 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 -0.323848899 0.000000000 0.000000000 2 7 0.323848899 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.323848899 RMS 0.186974249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.323848899 RMS 0.323848899 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 0.50977 ITU= 0 Eigenvalues --- 0.50977 RFO step: Lambda=-1.57237708D-01 EMin= 5.09765839D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 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 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58892 -0.32385 0.00000 -0.30000 -0.30000 2.28892 Item Value Threshold Converged? Maximum Force 0.323849 0.000450 NO RMS Force 0.323849 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.421521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.355608 0.974304 0.000000 2 7 0 -4.566855 0.974304 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.605623 2 7 0 0.000000 0.000000 -0.605623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.1992515 49.1992515 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.4074311030 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 9.67D-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: "\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_N2_OPT.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) = -109.499141156 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0139 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 -0.220240687 0.000000000 0.000000000 2 7 0.220240687 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.220240687 RMS 0.127156020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.220240687 RMS 0.220240687 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.61D-02 DEPred=-7.42D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.34536 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.34536 RFO step: Lambda= 0.00000000D+00 EMin= 3.45360706D-01 Quartic linear search produced a step of 0.70585. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.01175394 Iteration 2 RMS(Cart)= 0.00831129 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28892 -0.22024 -0.21175 0.00000 -0.21175 2.07717 Item Value Threshold Converged? Maximum Force 0.220241 0.000450 NO RMS Force 0.220241 0.000300 NO Maximum Displacement 0.105877 0.001800 NO RMS Displacement 0.149733 0.001200 NO Predicted change in Energy=-3.889389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.411636 0.974304 0.000000 2 7 0 -4.510827 0.974304 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.549596 2 7 0 0.000000 0.000000 -0.549596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.7416344 59.7416344 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 23.5897781879 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= 6.17D-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: "\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_N2_OPT.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) = -109.524013348 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0093 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 0.019502059 0.000000000 0.000000000 2 7 -0.019502059 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019502059 RMS 0.011259519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019502059 RMS 0.019502059 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.49D-02 DEPred=-3.89D-02 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3526D-01 Trust test= 6.39D-01 RLast= 2.12D-01 DXMaxT set to 6.35D-01 The second derivative matrix: R1 R1 1.13218 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.13218 RFO step: Lambda= 0.00000000D+00 EMin= 1.13217611D+00 Quartic linear search produced a step of -0.05692. Iteration 1 RMS(Cart)= 0.00852227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07717 0.01950 0.01205 0.00000 0.01205 2.08922 Item Value Threshold Converged? Maximum Force 0.019502 0.000450 NO RMS Force 0.019502 0.000300 NO Maximum Displacement 0.006026 0.001800 NO RMS Displacement 0.008522 0.001200 NO Predicted change in Energy=-1.528159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.408447 0.974304 0.000000 2 7 0 -4.514016 0.974304 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552785 2 7 0 0.000000 0.000000 -0.552785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0543477 59.0543477 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 23.4536935258 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: "\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_N2_OPT.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) = -109.524128661 A.U. after 6 cycles NFock= 6 Conv=0.23D-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 -0.000217172 0.000000000 0.000000000 2 7 0.000217172 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217172 RMS 0.000125384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217172 RMS 0.000217172 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.15D-04 DEPred=-1.53D-04 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 1.0684D+00 3.6157D-02 Trust test= 7.55D-01 RLast= 1.21D-02 DXMaxT set to 6.35D-01 The second derivative matrix: R1 R1 1.63614 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.63614 RFO step: Lambda= 0.00000000D+00 EMin= 1.63613760D+00 Quartic linear search produced a step of -0.01127. Iteration 1 RMS(Cart)= 0.00009601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08922 -0.00022 -0.00014 0.00000 -0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.440554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.408447 0.974304 0.000000 2 7 0 -4.514016 0.974304 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552785 2 7 0 0.000000 0.000000 -0.552785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0543477 59.0543477 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78512 Alpha virt. eigenvalues -- 1.23884 1.44993 1.44993 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40428 2.59362 2.59362 Alpha virt. eigenvalues -- 2.81659 3.28938 3.58812 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22968 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06239 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22968 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06239 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.45359 0.00000 0.00000 0.50483 0.00000 4 2PY 0.00000 0.00000 0.50483 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12340 6 3S 0.00000 0.34073 0.00000 0.00000 3.85208 7 3PX 0.23423 0.00000 0.00000 0.55950 0.00000 8 3PY 0.00000 0.00000 0.55950 0.00000 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58317 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.00000 0.01323 0.00000 15 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24495 18 2PX 0.45359 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.00000 0.00000 -0.50483 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12340 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85208 22 3PX 0.23423 0.00000 0.00000 -0.55950 0.00000 23 3PY 0.00000 0.00000 -0.55950 0.00000 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58317 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75114 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45999 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.63287 0.00000 0.00000 -0.68547 4 2PY 0.00000 0.00000 0.63287 0.00000 0.00000 5 2PZ -0.36273 0.00000 0.00000 -0.37664 0.00000 6 3S -0.31167 0.00000 0.00000 1.03738 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21678 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89032 0.00000 0.00000 0.38372 0.00000 10 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15524 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04691 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45999 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.63287 0.00000 0.00000 0.68547 19 2PY 0.00000 0.00000 0.63287 0.00000 0.00000 20 2PZ 0.36273 0.00000 0.00000 0.37664 0.00000 21 3S -0.31167 0.00000 0.00000 1.03738 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21678 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89032 0.00000 0.00000 -0.38372 0.00000 25 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15524 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04691 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78512 1.23884 1.44993 1.44993 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24415 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 6 3S 0.00000 1.24135 6.89621 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21678 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01638 -3.12423 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23156 0.00000 -0.56506 12 4ZZ 0.00000 -0.31290 0.01051 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24415 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 21 3S 0.00000 -1.24135 -6.89621 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21678 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01638 -3.12423 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23156 0.00000 -0.56506 27 4ZZ 0.00000 0.31290 -0.01051 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26226 0.00000 0.00000 0.00000 4 2PY 0.26226 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33728 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 7 3PX 0.00000 -0.05544 0.00000 0.00000 0.00000 8 3PY -0.05544 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56331 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66671 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66671 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77825 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.00000 0.26226 0.00000 0.00000 0.00000 19 2PY 0.26226 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33728 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 22 3PX 0.00000 -0.05544 0.00000 0.00000 0.00000 23 3PY -0.05544 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56331 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66671 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66671 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77825 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59362 2.59362 2.81659 3.28938 3.58812 1 1 N 1S 0.00000 0.00000 0.00110 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43764 1.27458 0.54808 3 2PX -0.23447 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23447 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08722 -0.13974 0.41620 6 3S 0.00000 0.00000 3.22482 0.81717 3.95447 7 3PX -0.48344 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48344 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05296 -1.23962 10 4XX 0.00000 0.00000 -0.49822 -0.79691 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79691 -1.08153 12 4ZZ 0.00000 0.00000 1.34848 -1.09196 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10791 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10791 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00110 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43764 1.27458 -0.54808 18 2PX 0.23447 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23447 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08722 0.13974 0.41620 21 3S 0.00000 0.00000 -3.22482 0.81717 -3.95447 22 3PX 0.48344 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48344 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72699 -0.05296 -1.23962 25 4XX 0.00000 0.00000 0.49822 -0.79691 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79691 1.08153 27 4ZZ 0.00000 0.00000 -1.34848 -1.09196 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10791 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10791 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56013 0.00000 0.00000 0.45426 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05049 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20254 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20254 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15708 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16695 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18688 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15708 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00388 0.00000 0.00000 -0.16695 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56013 0.00000 0.00000 -0.45426 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18688 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01288 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01288 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96482 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96482 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450429 0.549571 2 N 0.549571 6.450429 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): = 38.8492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0065 YYYY= -8.0065 ZZZZ= -30.5697 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0692 YYZZ= -6.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345369352584D+01 E-N=-3.026313430507D+02 KE= 1.084736627693D+02 Symmetry AG KE= 5.302655327910D+01 Symmetry B1G KE= 1.382644209687D-34 Symmetry B2G KE= 8.229596239703D-33 Symmetry B3G KE= 5.297897016764D-33 Symmetry AU KE= 4.500247815734D-34 Symmetry B1U KE= 4.865769547018D+01 Symmetry B2U KE= 3.394707010016D+00 Symmetry B3U KE= 3.394707010016D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446781 21.954611 2 (SGU)--O -14.445135 21.970866 3 (SGG)--O -1.123792 2.539743 4 (SGU)--O -0.553442 2.357981 5 (PIU)--O -0.462378 1.697354 6 (PIU)--O -0.462378 1.697354 7 (SGG)--O -0.426872 2.018922 8 (PIG)--V -0.024154 2.078663 9 (PIG)--V -0.024154 2.078663 10 (SGU)--V 0.413629 1.621848 11 (SGG)--V 0.591070 1.502033 12 (PIU)--V 0.605913 2.341542 13 (PIU)--V 0.605913 2.341542 14 (SGG)--V 0.640049 2.074520 15 (PIG)--V 0.751142 2.680718 16 (PIG)--V 0.751142 2.680718 17 (SGU)--V 0.785115 3.559809 18 (SGU)--V 1.238838 2.872477 19 (DLTG)--V 1.449934 2.592499 20 (DLTG)--V 1.449934 2.592499 21 (PIU)--V 1.547939 2.994274 22 (PIU)--V 1.547939 2.994274 23 (DLTU)--V 1.938970 3.095216 24 (DLTU)--V 1.938970 3.095216 25 (SGG)--V 2.404278 4.077837 26 (PIG)--V 2.593623 3.925148 27 (PIG)--V 2.593623 3.925148 28 (SGU)--V 2.816594 5.872113 29 (SGG)--V 3.289384 8.513066 30 (SGU)--V 3.588121 9.618605 Total kinetic energy from orbitals= 1.084736627693D+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: LWL_N2_OPT 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 -14.23060 2 N 1 S Val( 2S) 1.62486 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91128 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05432 13 N 1 dyz Ryd( 3d) 0.00455 2.05432 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55309 16 N 2 S Cor( 1S) 1.99975 -14.23060 17 N 2 S Val( 2S) 1.62486 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91128 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05432 28 N 2 dyz Ryd( 3d) 0.00455 2.05432 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55309 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08587 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91413 ( 99.3866% of 14) Natural Rydberg Basis 0.08587 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6033 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6033 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24048 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23130 18(v) 5. CR ( 1) N 2 1.99975 -14.23130 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44202 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33418 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05048 15. RY*( 8) N 1 0.00000 2.05048 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91868 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44202 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33418 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05048 25. RY*( 8) N 2 0.00000 2.05048 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91868 28. BD*( 1) N 1 - N 2 0.00000 0.89814 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d,p)|N2|WL1316|23-Mar -2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||LWL_N2_OPT||0,1|N,-3.4084466467,0.97430405,0. |N,-4.5140159333,0.97430405,0.||Version=EM64W-G09RevD.01|State=1-SGG|H F=-109.5241287|RMSD=2.251e-009|RMSF=1.254e-004|Dipole=0.,0.,0.|Quadrup ole=-0.7721995,0.3860997,0.3860997,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:04:50 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_N2_OPT.chk" ---------- LWL_N2_OPT ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-3.4084466467,0.97430405,0. N,0,-4.5140159333,0.97430405,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.408447 0.974304 0.000000 2 7 0 -4.514016 0.974304 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552785 2 7 0 0.000000 0.000000 -0.552785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0543477 59.0543477 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 23.4536935258 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: "\\icnas1.cc.ic.ac.uk\wl1316\Desktop\1styearlab\LWL_N2_OPT.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) = -109.524128661 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.38D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 3.75D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 Alpha occ. eigenvalues -- -0.46238 -0.42687 Alpha virt. eigenvalues -- -0.02415 -0.02415 0.41363 0.59107 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75114 0.75114 0.78512 Alpha virt. eigenvalues -- 1.23884 1.44993 1.44993 1.54794 1.54794 Alpha virt. eigenvalues -- 1.93897 1.93897 2.40428 2.59362 2.59362 Alpha virt. eigenvalues -- 2.81659 3.28938 3.58812 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44514 -1.12379 -0.55344 -0.46238 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22968 0.21416 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06239 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22968 0.21416 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06239 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46238 -0.42687 -0.02415 -0.02415 0.41363 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24495 3 2PX 0.45359 0.00000 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12340 6 3S 0.00000 0.34073 0.00000 0.00000 3.85208 7 3PX 0.23423 0.00000 0.55950 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55950 0.00000 9 3PZ 0.00000 0.19463 0.00000 0.00000 -2.58317 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04680 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24495 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12340 21 3S 0.00000 0.34073 0.00000 0.00000 -3.85208 22 3PX 0.23423 0.00000 -0.55950 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55950 0.00000 24 3PZ 0.00000 -0.19463 0.00000 0.00000 -2.58317 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04680 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59107 0.60591 0.60591 0.64005 0.75114 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45999 0.00000 0.00000 -0.73275 0.00000 3 2PX 0.00000 0.63287 0.00000 0.00000 -0.68547 4 2PY 0.00000 0.00000 0.63287 0.00000 0.00000 5 2PZ -0.36273 0.00000 0.00000 -0.37664 0.00000 6 3S -0.31167 0.00000 0.00000 1.03738 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21678 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89032 0.00000 0.00000 0.38372 0.00000 10 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15524 0.00000 0.00000 -0.17382 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04691 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45999 0.00000 0.00000 -0.73275 0.00000 18 2PX 0.00000 0.63287 0.00000 0.00000 0.68547 19 2PY 0.00000 0.00000 0.63287 0.00000 0.00000 20 2PZ 0.36273 0.00000 0.00000 0.37664 0.00000 21 3S -0.31167 0.00000 0.00000 1.03738 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21678 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89032 0.00000 0.00000 -0.38372 0.00000 25 4XX 0.04744 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04744 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15524 0.00000 0.00000 -0.17382 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04691 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75114 0.78512 1.23884 1.44993 1.44993 1 1 N 1S 0.00000 -0.06535 -0.02258 0.00000 0.00000 2 2S 0.00000 -0.24415 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 6 3S 0.00000 1.24135 6.89621 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21678 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01638 -3.12423 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23156 0.00000 0.56506 11 4YY 0.00000 -0.01367 -0.23156 0.00000 -0.56506 12 4ZZ 0.00000 -0.31290 0.01051 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06535 0.02258 0.00000 0.00000 17 2S 0.00000 0.24415 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72861 0.28302 0.00000 0.00000 21 3S 0.00000 -1.24135 -6.89621 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21678 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01638 -3.12423 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23156 0.00000 0.56506 26 4YY 0.00000 0.01367 0.23156 0.00000 -0.56506 27 4ZZ 0.00000 0.31290 -0.01051 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04691 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54794 1.54794 1.93897 1.93897 2.40428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.26226 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26226 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33728 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 7 3PX -0.05544 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05544 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56331 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66671 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66671 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77825 0.00000 0.00000 14 4XZ 0.59916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12544 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.26226 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26226 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33728 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52838 22 3PX -0.05544 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05544 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56331 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66671 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66671 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77825 0.00000 0.00000 29 4XZ -0.59916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59362 2.59362 2.81659 3.28938 3.58812 1 1 N 1S 0.00000 0.00000 0.00110 -0.24615 -0.35226 2 2S 0.00000 0.00000 0.43764 1.27458 0.54808 3 2PX 0.00000 -0.23447 0.00000 0.00000 0.00000 4 2PY -0.23447 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08722 -0.13974 0.41620 6 3S 0.00000 0.00000 3.22482 0.81717 3.95447 7 3PX 0.00000 -0.48344 0.00000 0.00000 0.00000 8 3PY -0.48344 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72699 0.05296 -1.23962 10 4XX 0.00000 0.00000 -0.49822 -0.79691 -1.08153 11 4YY 0.00000 0.00000 -0.49822 -0.79691 -1.08153 12 4ZZ 0.00000 0.00000 1.34848 -1.09196 -1.19449 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10791 0.00000 0.00000 0.00000 15 4YZ 1.10791 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00110 -0.24615 0.35226 17 2S 0.00000 0.00000 -0.43764 1.27458 -0.54808 18 2PX 0.00000 0.23447 0.00000 0.00000 0.00000 19 2PY 0.23447 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08722 0.13974 0.41620 21 3S 0.00000 0.00000 -3.22482 0.81717 -3.95447 22 3PX 0.00000 0.48344 0.00000 0.00000 0.00000 23 3PY 0.48344 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72699 -0.05296 -1.23962 25 4XX 0.00000 0.00000 0.49822 -0.79691 1.08153 26 4YY 0.00000 0.00000 0.49822 -0.79691 1.08153 27 4ZZ 0.00000 0.00000 -1.34848 -1.09196 1.19449 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10791 0.00000 0.00000 0.00000 30 4YZ 1.10791 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61853 6 3S -0.25414 0.56013 0.00000 0.00000 0.45426 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05049 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01900 0.00000 0.00000 0.08567 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20254 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08567 0.20254 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15708 0.00000 0.00000 -0.00388 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16695 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.18688 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15708 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00388 0.00000 0.00000 -0.16695 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10973 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10973 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61853 21 3S -0.25414 0.56013 0.00000 0.00000 -0.45426 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05049 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ -0.18688 0.00000 0.00000 0.08569 25 4XX -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47983 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01288 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87709 7 3PX 0.00000 0.10973 8 3PY 0.00000 0.00000 0.10973 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01288 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16829 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47983 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61853 21 3S -0.04368 0.43438 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10973 23 3PY 0.00000 0.00000 0.10973 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88936 3 2PX 0.63572 4 2PY 0.63572 5 2PZ 0.96482 6 3S 0.98352 7 3PX 0.34579 8 3PY 0.34579 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63572 19 2PY 0.63572 20 2PZ 0.96482 21 3S 0.98352 22 3PX 0.34579 23 3PY 0.34579 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450429 0.549571 2 N 0.549571 6.450429 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): = 38.8492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0386 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0065 YYYY= -8.0065 ZZZZ= -30.5697 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0692 YYZZ= -6.0692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345369352584D+01 E-N=-3.026313430507D+02 KE= 1.084736627693D+02 Symmetry AG KE= 5.302655327910D+01 Symmetry B1G KE= 1.382644209687D-34 Symmetry B2G KE= 2.303365681565D-32 Symmetry B3G KE= 2.303788242528D-32 Symmetry AU KE= 4.500247815734D-34 Symmetry B1U KE= 4.865769547018D+01 Symmetry B2U KE= 3.394707010016D+00 Symmetry B3U KE= 3.394707010016D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446781 21.954611 2 (SGU)--O -14.445135 21.970866 3 (SGG)--O -1.123792 2.539743 4 (SGU)--O -0.553442 2.357981 5 (PIU)--O -0.462378 1.697354 6 (PIU)--O -0.462378 1.697354 7 (SGG)--O -0.426872 2.018922 8 (PIG)--V -0.024154 2.078663 9 (PIG)--V -0.024154 2.078663 10 (SGU)--V 0.413629 1.621848 11 (SGG)--V 0.591070 1.502033 12 (PIU)--V 0.605913 2.341542 13 (PIU)--V 0.605913 2.341542 14 (SGG)--V 0.640049 2.074520 15 (PIG)--V 0.751142 2.680718 16 (PIG)--V 0.751142 2.680718 17 (SGU)--V 0.785115 3.559809 18 (SGU)--V 1.238838 2.872477 19 (DLTG)--V 1.449934 2.592499 20 (DLTG)--V 1.449934 2.592499 21 (PIU)--V 1.547939 2.994274 22 (PIU)--V 1.547939 2.994274 23 (DLTU)--V 1.938970 3.095216 24 (DLTU)--V 1.938970 3.095216 25 (SGG)--V 2.404278 4.077837 26 (PIG)--V 2.593623 3.925148 27 (PIG)--V 2.593623 3.925148 28 (SGU)--V 2.816594 5.872113 29 (SGG)--V 3.289384 8.513066 30 (SGU)--V 3.588121 9.618605 Total kinetic energy from orbitals= 1.084736627693D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.335 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.346 ******************************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: LWL_N2_OPT 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 -14.23060 2 N 1 S Val( 2S) 1.62486 -0.66458 3 N 1 S Ryd( 3S) 0.02193 0.91128 4 N 1 S Ryd( 4S) 0.00002 3.37464 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67328 9 N 1 pz Val( 2p) 1.34163 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69445 12 N 1 dxz Ryd( 3d) 0.00455 2.05432 13 N 1 dyz Ryd( 3d) 0.00455 2.05432 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69445 15 N 1 dz2 Ryd( 3d) 0.00514 2.55309 16 N 2 S Cor( 1S) 1.99975 -14.23060 17 N 2 S Val( 2S) 1.62486 -0.66458 18 N 2 S Ryd( 3S) 0.02193 0.91128 19 N 2 S Ryd( 4S) 0.00002 3.37464 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67328 24 N 2 pz Val( 2p) 1.34163 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69445 27 N 2 dxz Ryd( 3d) 0.00455 2.05432 28 N 2 dyz Ryd( 3d) 0.00455 2.05432 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69445 30 N 2 dz2 Ryd( 3d) 0.00514 2.55309 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91462 0.08587 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91462 ( 99.1462% of 10) Natural Minimal Basis 13.91413 ( 99.3866% of 14) Natural Rydberg Basis 0.08587 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6033 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6033 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1141 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.93%)p 1.08( 50.70%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1141 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.07%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.17%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24048 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46238 3. BD ( 3) N 1 - N 2 2.00000 -0.46238 4. CR ( 1) N 1 1.99975 -14.23130 18(v) 5. CR ( 1) N 2 1.99975 -14.23130 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73199 9. RY*( 2) N 1 0.00004 1.44202 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33418 13. RY*( 6) N 1 0.00000 1.69445 14. RY*( 7) N 1 0.00000 2.05048 15. RY*( 8) N 1 0.00000 2.05048 16. RY*( 9) N 1 0.00000 1.69445 17. RY*( 10) N 1 0.00000 1.91868 18. RY*( 1) N 2 0.00653 0.73199 19. RY*( 2) N 2 0.00004 1.44202 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33418 23. RY*( 6) N 2 0.00000 1.69445 24. RY*( 7) N 2 0.00000 2.05048 25. RY*( 8) N 2 0.00000 2.05048 26. RY*( 9) N 2 0.00000 1.69445 27. RY*( 10) N 2 0.00000 1.91868 28. BD*( 1) N 1 - N 2 0.00000 0.89814 29. BD*( 2) N 1 - N 2 0.00000 0.02497 30. BD*( 3) N 1 - N 2 0.00000 0.02497 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0006 -0.0006 20.3255 20.3255 2456.6990 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2456.6990 Red. masses -- 14.0031 Frc consts -- 49.7941 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 30.56068 30.56068 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83416 Rotational constant (GHZ): 59.054348 Zero-point vibrational energy 14694.3 (Joules/Mol) 3.51203 (Kcal/Mol) Vibrational temperatures: 3534.64 (Kelvin) Zero-point correction= 0.005597 (Hartree/Particle) Thermal correction to Energy= 0.007957 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012853 Sum of electronic and zero-point Energies= -109.518532 Sum of electronic and thermal Energies= -109.516171 Sum of electronic and thermal Enthalpies= -109.515227 Sum of electronic and thermal Free Energies= -109.536982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.993 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.512 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.816560D+06 5.911988 13.612856 Total V=0 0.306421D+09 8.486319 19.540472 Vib (Bot) 0.266485D-02 -2.574328 -5.927609 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 0.525994D+02 1.720981 3.962705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000217174 0.000000000 0.000000000 2 7 0.000217174 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217174 RMS 0.000125385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217174 RMS 0.000217174 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 1.59915 ITU= 0 Eigenvalues --- 1.59915 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.16D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08922 -0.00022 0.00000 -0.00014 -0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.474672D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1056 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d,p)|N2|WL1316|23-Mar -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||LWL_N2_OPT||0,1|N,-3.4084466467,0.97430405,0.|N,-4.51401593 33,0.97430405,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287 |RMSD=0.000e+000|RMSF=1.254e-004|ZeroPoint=0.0055968|Thermal=0.0079573 |Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.|Polar=13.3351362,0.,6.1379757,0.,0.,6.1379757|PG=D*H [C*( N1.N1)]|NImag=0||1.59914831,0.,0.00010946,0.,0.,0.00010946,-1.59914831 ,0.,0.,1.59914831,0.,-0.00010946,0.,0.,0.00010946,0.,0.,-0.00010946,0. ,0.,0.00010946||0.00021717,0.,0.,-0.00021717,0.,0.|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:04:57 2017.