Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\kk4717\1stYearLab\KKasuk_n2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/cc-pvtz 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=16,6=1,11=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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- n2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.546 N 0. 0. -0.546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546000 2 7 0 0.000000 0.000000 -0.546000 --------------------------------------------------------------------- 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 0.546000 2 7 0 0.000000 0.000000 -0.546000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5310951 60.5310951 Standard basis: CC-pVTZ (5D, 7F) There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7451311547 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.62D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=3680295. 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) = -109.568427954 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42016 -14.41829 -1.13197 -0.55439 -0.47130 Alpha occ. eigenvalues -- -0.47130 -0.43453 Alpha virt. eigenvalues -- -0.02553 -0.02553 0.29405 0.38859 0.38859 Alpha virt. eigenvalues -- 0.40955 0.48657 0.53253 0.53253 0.69361 Alpha virt. eigenvalues -- 0.83327 0.83327 0.87248 1.09803 1.09803 Alpha virt. eigenvalues -- 1.26730 1.26730 1.68025 1.68278 1.68278 Alpha virt. eigenvalues -- 1.92382 2.73814 2.73814 2.91450 3.08474 Alpha virt. eigenvalues -- 3.08474 3.35578 3.46163 3.46163 3.59389 Alpha virt. eigenvalues -- 3.59389 3.59535 3.59535 3.96422 4.08043 Alpha virt. eigenvalues -- 4.08043 4.34908 4.34908 4.46999 4.46999 Alpha virt. eigenvalues -- 4.48305 4.48305 4.63614 4.92312 4.92312 Alpha virt. eigenvalues -- 5.00217 5.00217 5.09913 5.70523 6.43023 Alpha virt. eigenvalues -- 6.43023 6.50269 16.12466 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.42016 -14.41829 -1.13197 -0.55439 -0.47130 1 1 N 1S 0.68812 0.68935 -0.16047 -0.14498 0.00000 2 2S -0.00700 -0.00121 0.33236 0.35772 0.00000 3 3S 0.03725 0.03569 0.09756 0.10810 0.00000 4 4S 0.00105 0.01912 0.09650 0.30913 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.25108 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00191 -0.00086 -0.13838 0.11658 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.30066 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00057 -0.00859 -0.12935 0.13871 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.17195 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00060 -0.00687 -0.01817 0.08411 0.00000 14 8D 0 0.00045 0.00154 0.01802 -0.00516 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01766 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00142 0.00400 0.01474 -0.01541 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03072 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00059 -0.00158 -0.00698 0.00060 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00745 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.68812 -0.68935 -0.16047 0.14498 0.00000 32 2S -0.00700 0.00121 0.33236 -0.35772 0.00000 33 3S 0.03725 -0.03569 0.09756 -0.10810 0.00000 34 4S 0.00105 -0.01912 0.09650 -0.30913 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.25108 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00191 -0.00086 0.13838 0.11658 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.30066 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ -0.00057 -0.00859 0.12935 0.13871 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.17195 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ -0.00060 -0.00687 0.01817 0.08411 0.00000 44 8D 0 0.00045 -0.00154 0.01802 0.00516 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.01766 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 -0.00142 -0.00400 0.01474 0.01541 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.03072 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00059 -0.00158 0.00698 0.00060 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00745 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.47130 -0.43453 -0.02553 -0.02553 0.29405 1 1 N 1S 0.00000 -0.05282 0.00000 0.00000 -0.06631 2 2S 0.00000 0.12374 0.00000 0.00000 0.29743 3 3S 0.00000 0.03759 0.00000 0.00000 0.07219 4 4S 0.00000 0.28424 0.00000 0.00000 6.00701 5 5PX 0.00000 0.00000 0.27576 0.00000 0.00000 6 5PY 0.25108 0.00000 0.00000 0.27576 0.00000 7 5PZ 0.00000 0.26640 0.00000 0.00000 0.00608 8 6PX 0.00000 0.00000 0.34494 0.00000 0.00000 9 6PY 0.30066 0.00000 0.00000 0.34494 0.00000 10 6PZ 0.00000 0.28403 0.00000 0.00000 -0.23100 11 7PX 0.00000 0.00000 0.55349 0.00000 0.00000 12 7PY 0.17195 0.00000 0.00000 0.55349 0.00000 13 7PZ 0.00000 0.15609 0.00000 0.00000 -3.36086 14 8D 0 0.00000 -0.01716 0.00000 0.00000 -0.02125 15 8D+1 0.00000 0.00000 0.01134 0.00000 0.00000 16 8D-1 -0.01766 0.00000 0.00000 0.01134 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.01446 0.00000 0.00000 0.22940 20 9D+1 0.00000 0.00000 0.00727 0.00000 0.00000 21 9D-1 -0.03072 0.00000 0.00000 0.00727 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00411 0.00000 0.00000 -0.01567 25 10F+1 0.00000 0.00000 -0.00218 0.00000 0.00000 26 10F-1 0.00745 0.00000 0.00000 -0.00218 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.00000 -0.05282 0.00000 0.00000 0.06631 32 2S 0.00000 0.12374 0.00000 0.00000 -0.29743 33 3S 0.00000 0.03759 0.00000 0.00000 -0.07219 34 4S 0.00000 0.28424 0.00000 0.00000 -6.00701 35 5PX 0.00000 0.00000 -0.27576 0.00000 0.00000 36 5PY 0.25108 0.00000 0.00000 -0.27576 0.00000 37 5PZ 0.00000 -0.26640 0.00000 0.00000 0.00608 38 6PX 0.00000 0.00000 -0.34494 0.00000 0.00000 39 6PY 0.30066 0.00000 0.00000 -0.34494 0.00000 40 6PZ 0.00000 -0.28403 0.00000 0.00000 -0.23100 41 7PX 0.00000 0.00000 -0.55349 0.00000 0.00000 42 7PY 0.17195 0.00000 0.00000 -0.55349 0.00000 43 7PZ 0.00000 -0.15609 0.00000 0.00000 -3.36086 44 8D 0 0.00000 -0.01716 0.00000 0.00000 0.02125 45 8D+1 0.00000 0.00000 0.01134 0.00000 0.00000 46 8D-1 0.01766 0.00000 0.00000 0.01134 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 -0.01446 0.00000 0.00000 -0.22940 50 9D+1 0.00000 0.00000 0.00727 0.00000 0.00000 51 9D-1 0.03072 0.00000 0.00000 0.00727 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 -0.00411 0.00000 0.00000 -0.01567 55 10F+1 0.00000 0.00000 0.00218 0.00000 0.00000 56 10F-1 0.00745 0.00000 0.00000 0.00218 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGG)--V (SGG)--V (PIG)--V Eigenvalues -- 0.38859 0.38859 0.40955 0.48657 0.53253 1 1 N 1S 0.00000 0.00000 0.02661 0.03513 0.00000 2 2S 0.00000 0.00000 0.06012 -0.84813 0.00000 3 3S 0.00000 0.00000 0.04480 -0.17581 0.00000 4 4S 0.00000 0.00000 0.27719 0.90009 0.00000 5 5PX -0.16238 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.16238 0.00000 0.00000 -0.21556 7 5PZ 0.00000 0.00000 -0.13585 -0.05791 0.00000 8 6PX -0.49078 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.49078 0.00000 0.00000 -0.48751 10 6PZ 0.00000 0.00000 -0.40054 -0.13696 0.00000 11 7PX 0.69616 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.69616 0.00000 0.00000 1.55156 13 7PZ 0.00000 0.00000 1.20833 -0.05242 0.00000 14 8D 0 0.00000 0.00000 0.04231 -0.00944 0.00000 15 8D+1 0.01437 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.01437 0.00000 0.00000 0.01366 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.09318 -0.13620 0.00000 20 9D+1 0.06181 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.06181 0.00000 0.00000 -0.20443 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.01964 -0.00283 0.00000 25 10F+1 -0.00014 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00014 0.00000 0.00000 0.03145 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.00000 0.00000 0.02661 0.03513 0.00000 32 2S 0.00000 0.00000 0.06012 -0.84813 0.00000 33 3S 0.00000 0.00000 0.04480 -0.17581 0.00000 34 4S 0.00000 0.00000 0.27719 0.90009 0.00000 35 5PX -0.16238 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.16238 0.00000 0.00000 0.21556 37 5PZ 0.00000 0.00000 0.13585 0.05791 0.00000 38 6PX -0.49078 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 -0.49078 0.00000 0.00000 0.48751 40 6PZ 0.00000 0.00000 0.40054 0.13696 0.00000 41 7PX 0.69616 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 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0.00000 54 10F 0 0.00136 55 10F+1 0.00227 56 10F-1 0.00227 57 10F+2 0.00000 58 10F-2 0.00000 59 10F+3 0.00000 60 10F-3 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.250234 0.749766 2 N 0.749766 6.250234 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): = 38.6914 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= -10.1257 YY= -10.1257 ZZ= -11.7431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5391 YY= 0.5391 ZZ= -1.0783 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= -8.4239 YYYY= -8.4239 ZZZZ= -31.2394 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8080 XXZZ= -6.1718 YYZZ= -6.1718 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.374513115468D+01 E-N=-3.038081560659D+02 KE= 1.089610878535D+02 Symmetry AG KE= 5.332208579731D+01 Symmetry B1G KE= 4.644301338610D-34 Symmetry B2G KE= 1.740700662726D-19 Symmetry B3G KE= 9.624975948293D-20 Symmetry AU KE= 3.399632799800D-33 Symmetry B1U KE= 4.871622382658D+01 Symmetry B2U KE= 3.461389114829D+00 Symmetry B3U KE= 3.461389114829D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.420159 21.950971 2 (SGU)--O -14.418292 21.989437 3 (SGG)--O -1.131969 2.648764 4 (SGU)--O -0.554391 2.368675 5 (PIU)--O -0.471300 1.730695 6 (PIU)--O -0.471300 1.730695 7 (SGG)--O -0.434526 2.061308 8 (PIG)--V -0.025534 2.050094 9 (PIG)--V -0.025534 2.050094 10 (SGU)--V 0.294050 1.026602 11 (PIU)--V 0.388594 1.297443 12 (PIU)--V 0.388594 1.297443 13 (SGG)--V 0.409550 1.055025 14 (SGG)--V 0.486569 1.918284 15 (PIG)--V 0.532534 1.700558 16 (PIG)--V 0.532534 1.700558 17 (SGU)--V 0.693606 2.759111 18 (DLTG)--V 0.833265 1.518234 19 (DLTG)--V 0.833265 1.518234 20 (SGU)--V 0.872479 2.929763 21 (PIU)--V 1.098027 1.982405 22 (PIU)--V 1.098027 1.982405 23 (DLTU)--V 1.267298 1.902827 24 (DLTU)--V 1.267298 1.902827 25 (SGG)--V 1.680245 2.698950 26 (PIG)--V 1.682779 2.560083 27 (PIG)--V 1.682779 2.560083 28 (SGU)--V 1.923825 4.706857 29 (PIU)--V 2.738141 7.076041 30 (PIU)--V 2.738141 7.076041 31 (SGG)--V 2.914498 5.678680 32 (PIG)--V 3.084736 7.054520 33 (PIG)--V 3.084736 7.054520 34 (SGU)--V 3.355782 8.137429 35 (DLTG)--V 3.461633 4.691847 36 (DLTG)--V 3.461633 4.691847 37 (PIU)--V 3.593889 5.600380 38 (PIU)--V 3.593889 5.600380 39 (PHIU)--V 3.595348 4.692383 40 (PHIU)--V 3.595348 4.692383 41 (SGG)--V 3.964218 7.575959 42 (PHIG)--V 4.080428 5.193511 43 (PHIG)--V 4.080428 5.193511 44 (DLTG)--V 4.349077 6.570816 45 (DLTG)--V 4.349077 6.570816 46 (PIG)--V 4.469990 6.381004 47 (PIG)--V 4.469990 6.381004 48 (DLTU)--V 4.483052 6.754688 49 (DLTU)--V 4.483052 6.754688 50 (SGU)--V 4.636144 6.209120 51 (DLTU)--V 4.923121 6.136308 52 (DLTU)--V 4.923121 6.136308 53 (PIU)--V 5.002169 6.741896 54 (PIU)--V 5.002169 6.741896 55 (SGG)--V 5.099133 13.030091 56 (SGU)--V 5.705232 10.442889 57 (PIG)--V 6.430231 8.443024 58 (PIG)--V 6.430231 8.443024 59 (SGG)--V 6.502695 14.915329 60 (SGU)--V 16.124663 39.002771 Total kinetic energy from orbitals= 1.089610878535D+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: n2 optimisation Storage needed: 11124 in NPA, 14614 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.19032 2 N 1 S Val( 2S) 1.61441 -0.67380 3 N 1 S Ryd( 3S) 0.02449 0.75507 4 N 1 S Ryd( 4S) 0.00003 7.15870 5 N 1 px Val( 2p) 0.99555 -0.22615 6 N 1 px Ryd( 3p) 0.00001 0.95481 7 N 1 px Ryd( 4p) 0.00000 2.57290 8 N 1 py Val( 2p) 0.99555 -0.22615 9 N 1 py Ryd( 3p) 0.00001 0.95481 10 N 1 py Ryd( 4p) 0.00000 2.57290 11 N 1 pz Val( 2p) 1.34703 -0.20514 12 N 1 pz Ryd( 3p) 0.00606 1.19695 13 N 1 pz Ryd( 4p) 0.00015 5.40863 14 N 1 dxy Ryd( 3d) 0.00000 1.57770 15 N 1 dxy Ryd( 4d) 0.00000 3.86579 16 N 1 dxz Ryd( 3d) 0.00429 2.03038 17 N 1 dxz Ryd( 4d) 0.00000 3.97354 18 N 1 dyz Ryd( 3d) 0.00429 2.03038 19 N 1 dyz Ryd( 4d) 0.00000 3.97354 20 N 1 dx2y2 Ryd( 3d) 0.00000 1.57770 21 N 1 dx2y2 Ryd( 4d) 0.00000 3.86579 22 N 1 dz2 Ryd( 3d) 0.00761 2.68229 23 N 1 dz2 Ryd( 4d) 0.00003 4.35037 24 N 1 f(0) Ryd( 4f) 0.00047 5.36891 25 N 1 f(C1) Ryd( 4f) 0.00015 4.95665 26 N 1 f(S1) Ryd( 4f) 0.00015 4.95665 27 N 1 f(C2) Ryd( 4f) 0.00000 4.21524 28 N 1 f(S2) Ryd( 4f) 0.00000 4.21524 29 N 1 f(C3) Ryd( 4f) 0.00000 3.83789 30 N 1 f(S3) Ryd( 4f) 0.00000 3.83789 31 N 2 S Cor( 1S) 1.99972 -14.19032 32 N 2 S Val( 2S) 1.61441 -0.67380 33 N 2 S Ryd( 3S) 0.02449 0.75507 34 N 2 S Ryd( 4S) 0.00003 7.15870 35 N 2 px Val( 2p) 0.99555 -0.22615 36 N 2 px Ryd( 3p) 0.00001 0.95481 37 N 2 px Ryd( 4p) 0.00000 2.57290 38 N 2 py Val( 2p) 0.99555 -0.22615 39 N 2 py Ryd( 3p) 0.00001 0.95481 40 N 2 py Ryd( 4p) 0.00000 2.57290 41 N 2 pz Val( 2p) 1.34703 -0.20514 42 N 2 pz Ryd( 3p) 0.00606 1.19695 43 N 2 pz Ryd( 4p) 0.00015 5.40863 44 N 2 dxy Ryd( 3d) 0.00000 1.57770 45 N 2 dxy Ryd( 4d) 0.00000 3.86579 46 N 2 dxz Ryd( 3d) 0.00429 2.03038 47 N 2 dxz Ryd( 4d) 0.00000 3.97354 48 N 2 dyz Ryd( 3d) 0.00429 2.03038 49 N 2 dyz Ryd( 4d) 0.00000 3.97354 50 N 2 dx2y2 Ryd( 3d) 0.00000 1.57770 51 N 2 dx2y2 Ryd( 4d) 0.00000 3.86579 52 N 2 dz2 Ryd( 3d) 0.00761 2.68229 53 N 2 dz2 Ryd( 4d) 0.00003 4.35037 54 N 2 f(0) Ryd( 4f) 0.00047 5.36891 55 N 2 f(C1) Ryd( 4f) 0.00015 4.95665 56 N 2 f(S1) Ryd( 4f) 0.00015 4.95665 57 N 2 f(C2) Ryd( 4f) 0.00000 4.21524 58 N 2 f(S2) Ryd( 4f) 0.00000 4.21524 59 N 2 f(C3) Ryd( 4f) 0.00000 3.83789 60 N 2 f(S3) Ryd( 4f) 0.00000 3.83789 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99972 4.95253 0.04775 7.00000 N 2 0.00000 1.99972 4.95253 0.04775 7.00000 ======================================================================= * Total * 0.00000 3.99944 9.90506 0.09549 14.00000 Natural Population -------------------------------------------------------- Core 3.99944 ( 99.9861% of 4) Valence 9.90506 ( 99.0506% of 10) Natural Minimal Basis 13.90451 ( 99.3179% of 14) Natural Rydberg Basis 0.09549 ( 0.6821% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) 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 13.98517 0.01483 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99944 ( 99.986% of 4) Valence Lewis 9.98573 ( 99.857% of 10) ================== ============================ Total Lewis 13.98517 ( 99.894% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01483 ( 0.106% of 14) ================== ============================ Total non-Lewis 0.01483 ( 0.106% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0039 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0039 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0039 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0039 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.82%)p 1.56( 60.59%)d 0.01( 0.55%) f 0.00( 0.04%) 0.0000 -0.6103 0.1251 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7770 -0.0471 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0742 -0.0034 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 38.82%)p 1.56( 60.59%)d 0.01( 0.55%) f 0.00( 0.04%) 0.0000 -0.6103 0.1251 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7770 0.0471 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0742 -0.0034 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99972) 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99972) 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99287) LP ( 1) N 1 s( 62.55%)p 0.60( 37.35%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0003 0.7894 0.0483 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6107 0.0233 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0021 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99287) LP ( 1) N 2 s( 62.55%)p 0.60( 37.35%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0003 0.7894 0.0483 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6107 -0.0233 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0021 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00732) RY*( 1) N 1 s( 57.65%)p 0.69( 39.84%)d 0.04( 2.38%) f 0.00( 0.13%) 0.0000 0.0617 0.7544 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1246 -0.6108 0.0993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1491 -0.0394 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00009) RY*( 2) N 1 s( 26.81%)p 1.49( 39.95%)d 1.02( 27.26%) f 0.22( 5.98%) 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%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) f 0.00( 0.00%) 15. (0.00000) RY*( 8) N 1 s( 5.90%)p15.40( 90.92%)d 0.44( 2.59%) f 0.10( 0.59%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 19. (0.00000) RY*(12) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 21. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) N 1 s( 6.30%)p 4.47( 28.16%)d10.41( 65.55%) f 0.00( 0.00%) 25. (0.00000) RY*(18) N 1 s( 0.53%)p 0.25( 0.13%)d99.99( 99.29%) f 0.08( 0.04%) 26. (0.00000) RY*(19) N 1 s( 1.46%)p 2.09( 3.05%)d 1.56( 2.27%) f63.85( 93.22%) 27. (0.00000) RY*(20) N 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 28. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 29. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 30. (0.00000) RY*(23) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 31. (0.00000) RY*(24) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 32. (0.00000) RY*(25) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 33. (0.00732) RY*( 1) N 2 s( 57.65%)p 0.69( 39.84%)d 0.04( 2.38%) f 0.00( 0.13%) 0.0000 0.0617 0.7544 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1246 0.6108 -0.0993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1491 -0.0394 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00009) RY*( 2) N 2 s( 26.81%)p 1.49( 39.95%)d 1.02( 27.26%) f 0.22( 5.98%) 35. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 7) N 2 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) f 0.00( 0.00%) 40. (0.00000) RY*( 8) N 2 s( 5.90%)p15.40( 90.92%)d 0.44( 2.59%) f 0.10( 0.59%) 41. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(10) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 44. (0.00000) RY*(12) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 46. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(17) N 2 s( 6.30%)p 4.47( 28.16%)d10.41( 65.55%) f 0.00( 0.00%) 50. (0.00000) RY*(18) N 2 s( 0.53%)p 0.25( 0.13%)d99.99( 99.29%) f 0.08( 0.04%) 51. (0.00000) RY*(19) N 2 s( 1.46%)p 2.09( 3.05%)d 1.56( 2.27%) f63.85( 93.22%) 52. (0.00000) RY*(20) N 2 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 53. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 54. (0.00000) RY*(22) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(23) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00000) RY*(24) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(25) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 59. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 60. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.82%)p 1.56( 60.59%)d 0.01( 0.55%) f 0.00( 0.04%) ( 50.00%) -0.7071* N 2 s( 38.82%)p 1.56( 60.59%)d 0.01( 0.55%) f 0.00( 0.04%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) 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 4. CR ( 1) N 1 / 33. RY*( 1) N 2 3.94 15.57 0.222 4. CR ( 1) N 1 / 34. RY*( 2) N 2 0.59 16.33 0.088 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.94 15.57 0.222 5. CR ( 1) N 2 / 9. RY*( 2) N 1 0.59 16.33 0.088 6. LP ( 1) N 1 / 8. RY*( 1) N 1 0.69 2.02 0.033 6. LP ( 1) N 1 / 15. RY*( 8) N 1 0.68 5.11 0.053 6. LP ( 1) N 1 / 33. RY*( 1) N 2 11.15 2.02 0.134 6. LP ( 1) N 1 / 39. RY*( 7) N 2 0.77 7.69 0.069 6. LP ( 1) N 1 / 40. RY*( 8) N 2 2.41 5.11 0.099 7. LP ( 1) N 2 / 8. RY*( 1) N 1 11.15 2.02 0.134 7. LP ( 1) N 2 / 14. RY*( 7) N 1 0.77 7.69 0.069 7. LP ( 1) N 2 / 15. RY*( 8) N 1 2.41 5.11 0.099 7. LP ( 1) N 2 / 33. RY*( 1) N 2 0.69 2.02 0.033 7. LP ( 1) N 2 / 40. RY*( 8) N 2 0.68 5.11 0.053 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 -0.47130 2. BD ( 2) N 1 - N 2 2.00000 -0.47130 3. BD ( 3) N 1 - N 2 2.00000 -1.26975 4. CR ( 1) N 1 1.99972 -14.19103 33(v),34(v) 5. CR ( 1) N 2 1.99972 -14.19103 8(v),9(v) 6. LP ( 1) N 1 1.99287 -0.64289 33(v),40(v),39(v),8(g),15(g) 7. LP ( 1) N 2 1.99287 -0.64289 8(v),15(v),14(v),33(g),40(g) 8. RY*( 1) N 1 0.00732 1.37929 9. RY*( 2) N 1 0.00009 2.13806 10. RY*( 3) N 1 0.00000 0.95544 11. RY*( 4) N 1 0.00000 2.57293 12. RY*( 5) N 1 0.00000 0.95544 13. RY*( 6) N 1 0.00000 2.57293 14. RY*( 7) N 1 0.00000 7.04267 15. RY*( 8) N 1 0.00000 4.46974 16. RY*( 9) N 1 0.00000 1.57770 17. RY*( 10) N 1 0.00000 3.86579 18. RY*( 11) N 1 0.00000 2.02813 19. RY*( 12) N 1 0.00000 3.97348 20. RY*( 13) N 1 0.00000 2.02813 21. RY*( 14) N 1 0.00000 3.97348 22. RY*( 15) N 1 0.00000 1.57770 23. RY*( 16) N 1 0.00000 3.86579 24. RY*( 17) N 1 0.00000 2.29060 25. RY*( 18) N 1 0.00000 4.45706 26. RY*( 19) N 1 0.00000 5.10406 27. RY*( 20) N 1 0.00000 4.95661 28. RY*( 21) N 1 0.00000 4.95661 29. RY*( 22) N 1 0.00000 4.21524 30. RY*( 23) N 1 0.00000 4.21524 31. RY*( 24) N 1 0.00000 3.83789 32. RY*( 25) N 1 0.00000 3.83789 33. RY*( 1) N 2 0.00732 1.37929 34. RY*( 2) N 2 0.00009 2.13806 35. RY*( 3) N 2 0.00000 0.95544 36. RY*( 4) N 2 0.00000 2.57293 37. RY*( 5) N 2 0.00000 0.95544 38. RY*( 6) N 2 0.00000 2.57293 39. RY*( 7) N 2 0.00000 7.04267 40. RY*( 8) N 2 0.00000 4.46974 41. RY*( 9) N 2 0.00000 1.57770 42. RY*( 10) N 2 0.00000 3.86579 43. RY*( 11) N 2 0.00000 2.02813 44. RY*( 12) N 2 0.00000 3.97348 45. RY*( 13) N 2 0.00000 2.02813 46. RY*( 14) N 2 0.00000 3.97348 47. RY*( 15) N 2 0.00000 1.57770 48. RY*( 16) N 2 0.00000 3.86579 49. RY*( 17) N 2 0.00000 2.29060 50. RY*( 18) N 2 0.00000 4.45706 51. RY*( 19) N 2 0.00000 5.10406 52. RY*( 20) N 2 0.00000 4.95661 53. RY*( 21) N 2 0.00000 4.95661 54. RY*( 22) N 2 0.00000 4.21524 55. RY*( 23) N 2 0.00000 4.21524 56. RY*( 24) N 2 0.00000 3.83789 57. RY*( 25) N 2 0.00000 3.83789 58. BD*( 1) N 1 - N 2 0.00000 0.02237 59. BD*( 2) N 1 - N 2 0.00000 0.02237 60. BD*( 3) N 1 - N 2 0.00000 0.87800 ------------------------------- Total Lewis 13.98517 ( 99.8941%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01483 ( 0.1059%) ------------------------------- 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 0.000000000 0.000000000 -0.001864957 2 7 0.000000000 0.000000000 0.001864957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864957 RMS 0.001076733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001864957 RMS 0.001864957 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.85037 ITU= 0 Eigenvalues --- 1.85037 RFO step: Lambda=-1.87965536D-06 EMin= 1.85037111D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 -0.00186 0.00000 -0.00101 -0.00101 2.06257 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-9.398286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.545733 2 7 0 0.000000 0.000000 -0.545733 --------------------------------------------------------------------- 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 0.545733 2 7 0 0.000000 0.000000 -0.545733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5902669 60.5902669 Standard basis: CC-pVTZ (5D, 7F) There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7567342726 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= 60 RedAO= T EigKep= 1.62D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\kk4717\1stYearLab\KKasuk_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (DLTG) (DLTG) (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (PHIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (DLTU) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PHIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PHIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=3680295. 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) = -109.568429028 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0055 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 0.000000000 0.000000000 -0.000266017 2 7 0.000000000 0.000000000 0.000266017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266017 RMS 0.000153585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266017 RMS 0.000266017 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -1.07D-06 DEPred=-9.40D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-03 DXNew= 5.0454D-01 3.0236D-03 Trust test= 1.14D+00 RLast= 1.01D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.85037 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.85037 RFO step: Lambda= 0.00000000D+00 EMin= 1.85037111D+00 Quartic linear search produced a step of 0.16602. Iteration 1 RMS(Cart)= 0.00011832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.12D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 -0.00027 -0.00017 0.00000 -0.00017 2.06241 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000266 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.860830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.545733 2 7 0 0.000000 0.000000 -0.545733 --------------------------------------------------------------------- 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 0.545733 2 7 0 0.000000 0.000000 -0.545733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5902669 60.5902669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42001 -14.41813 -1.13228 -0.55425 -0.47147 Alpha occ. eigenvalues -- -0.47147 -0.43455 Alpha virt. eigenvalues -- -0.02528 -0.02528 0.29412 0.38853 0.38853 Alpha virt. eigenvalues -- 0.40949 0.48660 0.53260 0.53260 0.69418 Alpha virt. eigenvalues -- 0.83323 0.83323 0.87289 1.09837 1.09837 Alpha virt. eigenvalues -- 1.26750 1.26750 1.68019 1.68286 1.68286 Alpha virt. eigenvalues -- 1.92487 2.73812 2.73812 2.91481 3.08523 Alpha virt. eigenvalues -- 3.08523 3.35545 3.46179 3.46179 3.59431 Alpha virt. eigenvalues -- 3.59431 3.59506 3.59506 3.96483 4.08084 Alpha virt. eigenvalues -- 4.08084 4.34917 4.34917 4.46947 4.46947 Alpha virt. eigenvalues -- 4.48318 4.48318 4.63752 4.92426 4.92426 Alpha virt. eigenvalues -- 5.00294 5.00294 5.09826 5.70694 6.43254 Alpha virt. eigenvalues -- 6.43254 6.50633 16.14366 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.42001 -14.41813 -1.13228 -0.55425 -0.47147 1 1 N 1S 0.68812 0.68936 -0.16051 -0.14496 0.00000 2 2S -0.00700 -0.00119 0.33233 0.35764 0.00000 3 3S 0.03725 0.03570 0.09755 0.10807 0.00000 4 4S 0.00105 0.01917 0.09640 0.30904 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.25110 7 5PZ -0.00191 -0.00086 -0.13848 0.11664 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.30065 10 6PZ 0.00057 -0.00862 -0.12937 0.13881 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.17186 13 7PZ 0.00061 -0.00689 -0.01815 0.08421 0.00000 14 8D 0 0.00045 0.00155 0.01804 -0.00517 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01768 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00142 0.00400 0.01474 -0.01543 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03072 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00059 -0.00158 -0.00698 0.00060 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00745 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.68812 -0.68936 -0.16051 0.14496 0.00000 32 2S -0.00700 0.00119 0.33233 -0.35764 0.00000 33 3S 0.03725 -0.03570 0.09755 -0.10807 0.00000 34 4S 0.00105 -0.01917 0.09640 -0.30904 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.25110 37 5PZ 0.00191 -0.00086 0.13848 0.11664 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.30065 40 6PZ -0.00057 -0.00862 0.12937 0.13881 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.17186 43 7PZ -0.00061 -0.00689 0.01815 0.08421 0.00000 44 8D 0 0.00045 -0.00155 0.01804 0.00517 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.01768 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 -0.00142 -0.00400 0.01474 0.01543 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.03072 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00059 -0.00158 0.00698 0.00060 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00745 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.47147 -0.43455 -0.02528 -0.02528 0.29412 1 1 N 1S 0.00000 -0.05280 0.00000 0.00000 -0.06626 2 2S 0.00000 0.12374 0.00000 0.00000 0.29741 3 3S 0.00000 0.03757 0.00000 0.00000 0.07227 4 4S 0.00000 0.28433 0.00000 0.00000 6.01564 5 5PX 0.25110 0.00000 0.00000 0.27572 0.00000 6 5PY 0.00000 0.00000 0.27572 0.00000 0.00000 7 5PZ 0.00000 0.26643 0.00000 0.00000 0.00631 8 6PX 0.30065 0.00000 0.00000 0.34495 0.00000 9 6PY 0.00000 0.00000 0.34495 0.00000 0.00000 10 6PZ 0.00000 0.28397 0.00000 0.00000 -0.23077 11 7PX 0.17186 0.00000 0.00000 0.55401 0.00000 12 7PY 0.00000 0.00000 0.55401 0.00000 0.00000 13 7PZ 0.00000 0.15605 0.00000 0.00000 -3.36338 14 8D 0 0.00000 -0.01717 0.00000 0.00000 -0.02125 15 8D+1 -0.01768 0.00000 0.00000 0.01135 0.00000 16 8D-1 0.00000 0.00000 0.01135 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.01444 0.00000 0.00000 0.22938 20 9D+1 -0.03072 0.00000 0.00000 0.00725 0.00000 21 9D-1 0.00000 0.00000 0.00725 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00410 0.00000 0.00000 -0.01564 25 10F+1 0.00745 0.00000 0.00000 -0.00218 0.00000 26 10F-1 0.00000 0.00000 -0.00218 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.00000 -0.05280 0.00000 0.00000 0.06626 32 2S 0.00000 0.12374 0.00000 0.00000 -0.29741 33 3S 0.00000 0.03757 0.00000 0.00000 -0.07227 34 4S 0.00000 0.28433 0.00000 0.00000 -6.01564 35 5PX 0.25110 0.00000 0.00000 -0.27572 0.00000 36 5PY 0.00000 0.00000 -0.27572 0.00000 0.00000 37 5PZ 0.00000 -0.26643 0.00000 0.00000 0.00631 38 6PX 0.30065 0.00000 0.00000 -0.34495 0.00000 39 6PY 0.00000 0.00000 -0.34495 0.00000 0.00000 40 6PZ 0.00000 -0.28397 0.00000 0.00000 -0.23077 41 7PX 0.17186 0.00000 0.00000 -0.55401 0.00000 42 7PY 0.00000 0.00000 -0.55401 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0.00000 0.00136 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00189 51 9D-1 0.00057 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9D-1 0.00189 52 9D+2 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00014 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00011 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00011 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 N 1S 1.95826 2 2S 0.95091 3 3S 0.25312 4 4S 0.60850 5 5PX 0.26864 6 5PY 0.26864 7 5PZ 0.44463 8 6PX 0.46386 9 6PY 0.46386 10 6PZ 0.59912 11 7PX 0.24069 12 7PY 0.24069 13 7PZ 0.16510 14 8D 0 0.00823 15 8D+1 0.00430 16 8D-1 0.00430 17 8D+2 0.00000 18 8D-2 0.00000 19 9D 0 0.01075 20 9D+1 0.02024 21 9D-1 0.02024 22 9D+2 0.00000 23 9D-2 0.00000 24 10F 0 0.00136 25 10F+1 0.00227 26 10F-1 0.00227 27 10F+2 0.00000 28 10F-2 0.00000 29 10F+3 0.00000 30 10F-3 0.00000 31 2 N 1S 1.95826 32 2S 0.95091 33 3S 0.25312 34 4S 0.60850 35 5PX 0.26864 36 5PY 0.26864 37 5PZ 0.44463 38 6PX 0.46386 39 6PY 0.46386 40 6PZ 0.59912 41 7PX 0.24069 42 7PY 0.24069 43 7PZ 0.16510 44 8D 0 0.00823 45 8D+1 0.00430 46 8D-1 0.00430 47 8D+2 0.00000 48 8D-2 0.00000 49 9D 0 0.01075 50 9D+1 0.02024 51 9D-1 0.02024 52 9D+2 0.00000 53 9D-2 0.00000 54 10F 0 0.00136 55 10F+1 0.00227 56 10F-1 0.00227 57 10F+2 0.00000 58 10F-2 0.00000 59 10F+3 0.00000 60 10F-3 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.249625 0.750375 2 N 0.750375 6.249625 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): = 38.6743 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= -10.1241 YY= -10.1241 ZZ= -11.7429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5396 YY= 0.5396 ZZ= -1.0792 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= -8.4212 YYYY= -8.4212 ZZZZ= -31.2199 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8071 XXZZ= -6.1682 YYZZ= -6.1682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375673427262D+01 E-N=-3.038339586273D+02 KE= 1.089645004299D+02 Symmetry AG KE= 5.332480883475D+01 Symmetry B1G KE= 4.650487191059D-34 Symmetry B2G KE=-8.123659365711D-21 Symmetry B3G KE=-5.637982350645D-19 Symmetry AU KE= 3.409648071031D-33 Symmetry B1U KE= 4.871570303655D+01 Symmetry B2U KE= 3.461994279322D+00 Symmetry B3U KE= 3.461994279322D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.420006 21.950857 2 (SGU)--O -14.418131 21.989469 3 (SGG)--O -1.132279 2.650190 4 (SGU)--O -0.554246 2.368383 5 (PIU)--O -0.471472 1.730997 6 (PIU)--O -0.471472 1.730997 7 (SGG)--O -0.434551 2.061357 8 (PIG)--V -0.025282 2.049747 9 (PIG)--V -0.025282 2.049747 10 (SGU)--V 0.294122 1.025975 11 (PIU)--V 0.388528 1.297125 12 (PIU)--V 0.388528 1.297125 13 (SGG)--V 0.409491 1.054750 14 (SGG)--V 0.486602 1.918479 15 (PIG)--V 0.532605 1.701031 16 (PIG)--V 0.532605 1.701031 17 (SGU)--V 0.694182 2.752811 18 (DLTG)--V 0.833228 1.518281 19 (DLTG)--V 0.833228 1.518281 20 (SGU)--V 0.872889 2.935388 21 (PIU)--V 1.098366 1.982605 22 (PIU)--V 1.098366 1.982605 23 (DLTU)--V 1.267496 1.902955 24 (DLTU)--V 1.267496 1.902955 25 (SGG)--V 1.680187 2.699203 26 (PIG)--V 1.682862 2.560511 27 (PIG)--V 1.682862 2.560511 28 (SGU)--V 1.924873 4.712124 29 (PIU)--V 2.738119 7.075098 30 (PIU)--V 2.738119 7.075098 31 (SGG)--V 2.914811 5.676823 32 (PIG)--V 3.085234 7.054903 33 (PIG)--V 3.085234 7.054903 34 (SGU)--V 3.355449 8.136308 35 (DLTG)--V 3.461789 4.692531 36 (DLTG)--V 3.461789 4.692531 37 (PIU)--V 3.594307 5.602816 38 (PIU)--V 3.594307 5.602816 39 (PHIU)--V 3.595064 4.692136 40 (PHIU)--V 3.595064 4.692136 41 (SGG)--V 3.964832 7.578820 42 (PHIG)--V 4.080843 5.193935 43 (PHIG)--V 4.080843 5.193935 44 (DLTG)--V 4.349172 6.570533 45 (DLTG)--V 4.349172 6.570533 46 (PIG)--V 4.469470 6.379334 47 (PIG)--V 4.469470 6.379334 48 (DLTU)--V 4.483179 6.754324 49 (DLTU)--V 4.483179 6.754324 50 (SGU)--V 4.637516 6.210204 51 (DLTU)--V 4.924261 6.137964 52 (DLTU)--V 4.924261 6.137964 53 (PIU)--V 5.002938 6.742027 54 (PIU)--V 5.002938 6.742027 55 (SGG)--V 5.098261 13.025972 56 (SGU)--V 5.706937 10.445845 57 (PIG)--V 6.432543 8.446460 58 (PIG)--V 6.432543 8.446460 59 (SGG)--V 6.506329 14.923903 60 (SGU)--V 16.143660 39.048065 Total kinetic energy from orbitals= 1.089645004299D+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: n2 optimisation Storage needed: 11124 in NPA, 14614 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.18979 2 N 1 S Val( 2S) 1.61403 -0.67357 3 N 1 S Ryd( 3S) 0.02451 0.75601 4 N 1 S Ryd( 4S) 0.00003 7.15887 5 N 1 px Val( 2p) 0.99554 -0.22606 6 N 1 px Ryd( 3p) 0.00001 0.95570 7 N 1 px Ryd( 4p) 0.00000 2.57245 8 N 1 py Val( 2p) 0.99554 -0.22606 9 N 1 py Ryd( 3p) 0.00001 0.95570 10 N 1 py Ryd( 4p) 0.00000 2.57245 11 N 1 pz Val( 2p) 1.34736 -0.20509 12 N 1 pz Ryd( 3p) 0.00607 1.19953 13 N 1 pz Ryd( 4p) 0.00015 5.41339 14 N 1 dxy Ryd( 3d) 0.00000 1.57866 15 N 1 dxy Ryd( 4d) 0.00000 3.86493 16 N 1 dxz Ryd( 3d) 0.00429 2.03223 17 N 1 dxz Ryd( 4d) 0.00000 3.97215 18 N 1 dyz Ryd( 3d) 0.00429 2.03223 19 N 1 dyz Ryd( 4d) 0.00000 3.97215 20 N 1 dx2y2 Ryd( 3d) 0.00000 1.57866 21 N 1 dx2y2 Ryd( 4d) 0.00000 3.86493 22 N 1 dz2 Ryd( 3d) 0.00762 2.68599 23 N 1 dz2 Ryd( 4d) 0.00003 4.34850 24 N 1 f(0) Ryd( 4f) 0.00047 5.37161 25 N 1 f(C1) Ryd( 4f) 0.00015 4.95764 26 N 1 f(S1) Ryd( 4f) 0.00015 4.95764 27 N 1 f(C2) Ryd( 4f) 0.00000 4.21597 28 N 1 f(S2) Ryd( 4f) 0.00000 4.21597 29 N 1 f(C3) Ryd( 4f) 0.00000 3.83795 30 N 1 f(S3) Ryd( 4f) 0.00000 3.83795 31 N 2 S Cor( 1S) 1.99972 -14.18979 32 N 2 S Val( 2S) 1.61403 -0.67357 33 N 2 S Ryd( 3S) 0.02451 0.75601 34 N 2 S Ryd( 4S) 0.00003 7.15887 35 N 2 px Val( 2p) 0.99554 -0.22606 36 N 2 px Ryd( 3p) 0.00001 0.95570 37 N 2 px Ryd( 4p) 0.00000 2.57245 38 N 2 py Val( 2p) 0.99554 -0.22606 39 N 2 py Ryd( 3p) 0.00001 0.95570 40 N 2 py Ryd( 4p) 0.00000 2.57245 41 N 2 pz Val( 2p) 1.34736 -0.20509 42 N 2 pz Ryd( 3p) 0.00607 1.19953 43 N 2 pz Ryd( 4p) 0.00015 5.41339 44 N 2 dxy Ryd( 3d) 0.00000 1.57866 45 N 2 dxy Ryd( 4d) 0.00000 3.86493 46 N 2 dxz Ryd( 3d) 0.00429 2.03223 47 N 2 dxz Ryd( 4d) 0.00000 3.97215 48 N 2 dyz Ryd( 3d) 0.00429 2.03223 49 N 2 dyz Ryd( 4d) 0.00000 3.97215 50 N 2 dx2y2 Ryd( 3d) 0.00000 1.57866 51 N 2 dx2y2 Ryd( 4d) 0.00000 3.86493 52 N 2 dz2 Ryd( 3d) 0.00762 2.68599 53 N 2 dz2 Ryd( 4d) 0.00003 4.34850 54 N 2 f(0) Ryd( 4f) 0.00047 5.37161 55 N 2 f(C1) Ryd( 4f) 0.00015 4.95764 56 N 2 f(S1) Ryd( 4f) 0.00015 4.95764 57 N 2 f(C2) Ryd( 4f) 0.00000 4.21597 58 N 2 f(S2) Ryd( 4f) 0.00000 4.21597 59 N 2 f(C3) Ryd( 4f) 0.00000 3.83795 60 N 2 f(S3) Ryd( 4f) 0.00000 3.83795 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99972 4.95248 0.04780 7.00000 N 2 0.00000 1.99972 4.95248 0.04780 7.00000 ======================================================================= * Total * 0.00000 3.99944 9.90496 0.09560 14.00000 Natural Population -------------------------------------------------------- Core 3.99944 ( 99.9860% of 4) Valence 9.90496 ( 99.0496% of 10) Natural Minimal Basis 13.90440 ( 99.3171% of 14) Natural Rydberg Basis 0.09560 ( 0.6829% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) 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 13.98514 0.01486 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99944 ( 99.986% of 4) Valence Lewis 9.98570 ( 99.857% of 10) ================== ============================ Total Lewis 13.98514 ( 99.894% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01486 ( 0.106% of 14) ================== ============================ Total non-Lewis 0.01486 ( 0.106% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) 0.0000 -0.6106 0.1251 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7767 -0.0471 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0743 -0.0034 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) 0.0000 -0.6106 0.1251 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7767 0.0471 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0743 -0.0034 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99972) 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99972) 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99285) LP ( 1) N 1 s( 62.51%)p 0.60( 37.39%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0003 0.7892 0.0484 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6110 0.0233 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0021 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99285) LP ( 1) N 2 s( 62.51%)p 0.60( 37.39%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0003 0.7892 0.0484 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6110 -0.0233 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0021 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00734) RY*( 1) N 1 s( 57.65%)p 0.69( 39.84%)d 0.04( 2.38%) f 0.00( 0.13%) 0.0000 0.0618 0.7544 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1247 -0.6107 0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1493 -0.0395 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00009) RY*( 2) N 1 s( 26.81%)p 1.49( 39.95%)d 1.02( 27.27%) f 0.22( 5.98%) 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%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) f 0.00( 0.00%) 15. (0.00000) RY*( 8) N 1 s( 5.91%)p15.39( 90.91%)d 0.44( 2.60%) f 0.10( 0.59%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 19. (0.00000) RY*(12) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 21. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) N 1 s( 6.29%)p 4.48( 28.17%)d10.41( 65.53%) f 0.00( 0.00%) 25. (0.00000) RY*(18) N 1 s( 0.54%)p 0.25( 0.13%)d99.99( 99.29%) f 0.08( 0.04%) 26. (0.00000) RY*(19) N 1 s( 1.46%)p 2.08( 3.04%)d 1.56( 2.27%) f63.81( 93.22%) 27. (0.00000) RY*(20) N 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 28. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 29. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 30. (0.00000) RY*(23) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 31. (0.00000) RY*(24) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 32. (0.00000) RY*(25) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 33. (0.00734) RY*( 1) N 2 s( 57.65%)p 0.69( 39.84%)d 0.04( 2.38%) f 0.00( 0.13%) 0.0000 0.0618 0.7544 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1247 0.6107 -0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1493 -0.0395 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00009) RY*( 2) N 2 s( 26.81%)p 1.49( 39.95%)d 1.02( 27.27%) f 0.22( 5.98%) 35. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 7) N 2 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) f 0.00( 0.00%) 40. (0.00000) RY*( 8) N 2 s( 5.91%)p15.39( 90.91%)d 0.44( 2.60%) f 0.10( 0.59%) 41. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(10) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 44. (0.00000) RY*(12) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 46. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(17) N 2 s( 6.29%)p 4.48( 28.17%)d10.41( 65.53%) f 0.00( 0.00%) 50. (0.00000) RY*(18) N 2 s( 0.54%)p 0.25( 0.13%)d99.99( 99.29%) f 0.08( 0.04%) 51. (0.00000) RY*(19) N 2 s( 1.46%)p 2.08( 3.04%)d 1.56( 2.27%) f63.81( 93.22%) 52. (0.00000) RY*(20) N 2 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 53. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 54. (0.00000) RY*(22) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(23) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00000) RY*(24) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(25) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 59. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 60. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) ( 50.00%) -0.7071* N 2 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) 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 4. CR ( 1) N 1 / 33. RY*( 1) N 2 3.95 15.57 0.222 4. CR ( 1) N 1 / 34. RY*( 2) N 2 0.59 16.33 0.088 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.95 15.57 0.222 5. CR ( 1) N 2 / 9. RY*( 2) N 1 0.59 16.33 0.088 6. LP ( 1) N 1 / 8. RY*( 1) N 1 0.69 2.03 0.033 6. LP ( 1) N 1 / 15. RY*( 8) N 1 0.69 5.11 0.053 6. LP ( 1) N 1 / 33. RY*( 1) N 2 11.20 2.03 0.134 6. LP ( 1) N 1 / 39. RY*( 7) N 2 0.78 7.69 0.069 6. LP ( 1) N 1 / 40. RY*( 8) N 2 2.43 5.11 0.100 7. LP ( 1) N 2 / 8. RY*( 1) N 1 11.20 2.03 0.134 7. LP ( 1) N 2 / 14. RY*( 7) N 1 0.78 7.69 0.069 7. LP ( 1) N 2 / 15. RY*( 8) N 1 2.43 5.11 0.100 7. LP ( 1) N 2 / 33. RY*( 1) N 2 0.69 2.03 0.033 7. LP ( 1) N 2 / 40. RY*( 8) N 2 0.69 5.11 0.053 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 -0.47147 2. BD ( 2) N 1 - N 2 2.00000 -0.47147 3. BD ( 3) N 1 - N 2 2.00000 -1.27078 4. CR ( 1) N 1 1.99972 -14.19050 33(v),34(v) 5. CR ( 1) N 2 1.99972 -14.19050 8(v),9(v) 6. LP ( 1) N 1 1.99285 -0.64280 33(v),40(v),39(v),8(g),15(g) 7. LP ( 1) N 2 1.99285 -0.64280 8(v),15(v),14(v),33(g),40(g) 8. RY*( 1) N 1 0.00734 1.38294 9. RY*( 2) N 1 0.00009 2.14196 10. RY*( 3) N 1 0.00000 0.95633 11. RY*( 4) N 1 0.00000 2.57248 12. RY*( 5) N 1 0.00000 0.95633 13. RY*( 6) N 1 0.00000 2.57248 14. RY*( 7) N 1 0.00000 7.04247 15. RY*( 8) N 1 0.00000 4.47089 16. RY*( 9) N 1 0.00000 1.57866 17. RY*( 10) N 1 0.00000 3.86493 18. RY*( 11) N 1 0.00000 2.02998 19. RY*( 12) N 1 0.00000 3.97209 20. RY*( 13) N 1 0.00000 2.02998 21. RY*( 14) N 1 0.00000 3.97209 22. RY*( 15) N 1 0.00000 1.57866 23. RY*( 16) N 1 0.00000 3.86493 24. RY*( 17) N 1 0.00000 2.29443 25. RY*( 18) N 1 0.00000 4.45547 26. RY*( 19) N 1 0.00000 5.10625 27. RY*( 20) N 1 0.00000 4.95759 28. RY*( 21) N 1 0.00000 4.95759 29. RY*( 22) N 1 0.00000 4.21597 30. RY*( 23) N 1 0.00000 4.21597 31. RY*( 24) N 1 0.00000 3.83795 32. RY*( 25) N 1 0.00000 3.83795 33. RY*( 1) N 2 0.00734 1.38294 34. RY*( 2) N 2 0.00009 2.14196 35. RY*( 3) N 2 0.00000 0.95633 36. RY*( 4) N 2 0.00000 2.57248 37. RY*( 5) N 2 0.00000 0.95633 38. RY*( 6) N 2 0.00000 2.57248 39. RY*( 7) N 2 0.00000 7.04247 40. RY*( 8) N 2 0.00000 4.47089 41. RY*( 9) N 2 0.00000 1.57866 42. RY*( 10) N 2 0.00000 3.86493 43. RY*( 11) N 2 0.00000 2.02998 44. RY*( 12) N 2 0.00000 3.97209 45. RY*( 13) N 2 0.00000 2.02998 46. RY*( 14) N 2 0.00000 3.97209 47. RY*( 15) N 2 0.00000 1.57866 48. RY*( 16) N 2 0.00000 3.86493 49. RY*( 17) N 2 0.00000 2.29443 50. RY*( 18) N 2 0.00000 4.45547 51. RY*( 19) N 2 0.00000 5.10625 52. RY*( 20) N 2 0.00000 4.95759 53. RY*( 21) N 2 0.00000 4.95759 54. RY*( 22) N 2 0.00000 4.21597 55. RY*( 23) N 2 0.00000 4.21597 56. RY*( 24) N 2 0.00000 3.83795 57. RY*( 25) N 2 0.00000 3.83795 58. BD*( 1) N 1 - N 2 0.00000 0.02274 59. BD*( 2) N 1 - N 2 0.00000 0.02274 60. BD*( 3) N 1 - N 2 0.00000 0.87952 ------------------------------- Total Lewis 13.98514 ( 99.8938%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01486 ( 0.1062%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RB3LYP|CC-pVTZ|N2|KK4717|19-Mar-20 18|0||# opt freq b3lyp/cc-pvtz geom=connectivity integral=grid=ultrafi ne pop=(full,nbo)||n2 optimisation||0,1|N,0.,0.,0.545733326|N,0.,0.,-0 .545733326||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.568429|RMSD=5 .328e-009|RMSF=1.536e-004|Dipole=0.,0.,0.|Quadrupole=0.4011915,0.40119 15,-0.8023829,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 11:51:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=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: "\\icnas3.cc.ic.ac.uk\kk4717\1stYearLab\KKasuk_n2_optf_pop.chk" --------------- n2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.545733326 N,0,0.,0.,-0.545733326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 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 0.000000 0.000000 0.545733 2 7 0 0.000000 0.000000 -0.545733 --------------------------------------------------------------------- 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 0.545733 2 7 0 0.000000 0.000000 -0.545733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5902669 60.5902669 Standard basis: CC-pVTZ (5D, 7F) There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7567342726 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= 60 RedAO= T EigKep= 1.62D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\kk4717\1stYearLab\KKasuk_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=3680295. 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) = -109.568429028 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 60 NOA= 7 NOB= 7 NVA= 53 NVB= 53 **** Warning!!: The largest alpha MO coefficient is 0.11384021D+02 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=3658049. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 6.18D-15 1.67D-08 XBig12= 1.34D+01 2.42D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.18D-15 1.67D-08 XBig12= 1.05D+01 1.97D+00. 6 vectors produced by pass 2 Test12= 6.18D-15 1.67D-08 XBig12= 6.01D-02 7.70D-02. 6 vectors produced by pass 3 Test12= 6.18D-15 1.67D-08 XBig12= 1.69D-04 4.56D-03. 6 vectors produced by pass 4 Test12= 6.18D-15 1.67D-08 XBig12= 1.09D-06 5.18D-04. 6 vectors produced by pass 5 Test12= 6.18D-15 1.67D-08 XBig12= 1.84D-09 1.52D-05. 2 vectors produced by pass 6 Test12= 6.18D-15 1.67D-08 XBig12= 8.07D-12 1.41D-06. 1 vectors produced by pass 7 Test12= 6.18D-15 1.67D-08 XBig12= 6.13D-15 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 9.69 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) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) (PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42001 -14.41813 -1.13228 -0.55425 -0.47147 Alpha occ. eigenvalues -- -0.47147 -0.43455 Alpha virt. eigenvalues -- -0.02528 -0.02528 0.29412 0.38853 0.38853 Alpha virt. eigenvalues -- 0.40949 0.48660 0.53260 0.53260 0.69418 Alpha virt. eigenvalues -- 0.83323 0.83323 0.87289 1.09837 1.09837 Alpha virt. eigenvalues -- 1.26750 1.26750 1.68019 1.68286 1.68286 Alpha virt. eigenvalues -- 1.92487 2.73812 2.73812 2.91481 3.08523 Alpha virt. eigenvalues -- 3.08523 3.35545 3.46179 3.46179 3.59431 Alpha virt. eigenvalues -- 3.59431 3.59506 3.59506 3.96483 4.08084 Alpha virt. eigenvalues -- 4.08084 4.34917 4.34917 4.46947 4.46947 Alpha virt. eigenvalues -- 4.48318 4.48318 4.63752 4.92426 4.92426 Alpha virt. eigenvalues -- 5.00294 5.00294 5.09826 5.70694 6.43254 Alpha virt. eigenvalues -- 6.43254 6.50633 16.14366 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.42001 -14.41813 -1.13228 -0.55425 -0.47147 1 1 N 1S 0.68812 0.68936 -0.16051 -0.14496 0.00000 2 2S -0.00700 -0.00119 0.33233 0.35764 0.00000 3 3S 0.03725 0.03570 0.09755 0.10807 0.00000 4 4S 0.00105 0.01917 0.09640 0.30904 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.25110 7 5PZ -0.00191 -0.00086 -0.13848 0.11664 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.30065 10 6PZ 0.00057 -0.00862 -0.12937 0.13881 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.17186 13 7PZ 0.00061 -0.00689 -0.01815 0.08421 0.00000 14 8D 0 0.00045 0.00155 0.01804 -0.00517 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01768 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00142 0.00400 0.01474 -0.01543 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03072 22 9D+2 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0.17186 43 7PZ -0.00061 -0.00689 0.01815 0.08421 0.00000 44 8D 0 0.00045 -0.00155 0.01804 0.00517 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.01768 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 -0.00142 -0.00400 0.01474 0.01543 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.03072 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00059 -0.00158 0.00698 0.00060 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00745 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.47147 -0.43455 -0.02528 -0.02528 0.29412 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0.00000 0.00000 0.00000 0.00000 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.12610 37 5PZ 0.00000 0.20754 38 6PX 0.00000 0.00000 0.18078 39 6PY 0.09202 0.00000 0.00000 0.18078 40 6PZ 0.00000 0.13380 0.00000 0.00000 0.23344 41 7PX 0.00000 0.00000 0.06896 0.00000 0.00000 42 7PY 0.01875 0.00000 0.00000 0.06896 0.00000 43 7PZ 0.00000 0.02342 0.00000 0.00000 0.07796 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PX 0.05907 42 7PY 0.00000 0.05907 43 7PZ 0.00000 0.00000 0.06364 44 8D 0 0.00000 0.00000 0.00000 0.00130 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00062 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00062 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00057 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8D-1 0.00062 47 8D+2 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00136 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00189 51 9D-1 0.00057 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9D-1 0.00189 52 9D+2 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00014 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00011 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00011 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 N 1S 1.95826 2 2S 0.95091 3 3S 0.25312 4 4S 0.60850 5 5PX 0.26864 6 5PY 0.26864 7 5PZ 0.44463 8 6PX 0.46386 9 6PY 0.46386 10 6PZ 0.59912 11 7PX 0.24069 12 7PY 0.24069 13 7PZ 0.16510 14 8D 0 0.00823 15 8D+1 0.00430 16 8D-1 0.00430 17 8D+2 0.00000 18 8D-2 0.00000 19 9D 0 0.01075 20 9D+1 0.02024 21 9D-1 0.02024 22 9D+2 0.00000 23 9D-2 0.00000 24 10F 0 0.00136 25 10F+1 0.00227 26 10F-1 0.00227 27 10F+2 0.00000 28 10F-2 0.00000 29 10F+3 0.00000 30 10F-3 0.00000 31 2 N 1S 1.95826 32 2S 0.95091 33 3S 0.25312 34 4S 0.60850 35 5PX 0.26864 36 5PY 0.26864 37 5PZ 0.44463 38 6PX 0.46386 39 6PY 0.46386 40 6PZ 0.59912 41 7PX 0.24069 42 7PY 0.24069 43 7PZ 0.16510 44 8D 0 0.00823 45 8D+1 0.00430 46 8D-1 0.00430 47 8D+2 0.00000 48 8D-2 0.00000 49 9D 0 0.01075 50 9D+1 0.02024 51 9D-1 0.02024 52 9D+2 0.00000 53 9D-2 0.00000 54 10F 0 0.00136 55 10F+1 0.00227 56 10F-1 0.00227 57 10F+2 0.00000 58 10F-2 0.00000 59 10F+3 0.00000 60 10F-3 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.249625 0.750375 2 N 0.750375 6.249625 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): = 38.6743 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= -10.1241 YY= -10.1241 ZZ= -11.7429 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5396 YY= 0.5396 ZZ= -1.0792 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= -8.4212 YYYY= -8.4212 ZZZZ= -31.2199 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8071 XXZZ= -6.1682 YYZZ= -6.1682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375673427262D+01 E-N=-3.038339587898D+02 KE= 1.089645004900D+02 Symmetry AG KE= 5.332480884136D+01 Symmetry B1G KE= 4.650487260246D-34 Symmetry B2G KE= 3.395755112797D-21 Symmetry B3G KE=-9.350414534584D-20 Symmetry AU KE= 3.409648127193D-33 Symmetry B1U KE= 4.871570303665D+01 Symmetry B2U KE= 3.461994305995D+00 Symmetry B3U KE= 3.461994305995D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.420006 21.950857 2 (SGU)--O -14.418131 21.989469 3 (SGG)--O -1.132279 2.650190 4 (SGU)--O -0.554246 2.368383 5 (PIU)--O -0.471472 1.730997 6 (PIU)--O -0.471472 1.730997 7 (SGG)--O -0.434551 2.061357 8 (PIG)--V -0.025282 2.049747 9 (PIG)--V -0.025282 2.049747 10 (SGU)--V 0.294122 1.025975 11 (PIU)--V 0.388528 1.297125 12 (PIU)--V 0.388528 1.297125 13 (SGG)--V 0.409491 1.054750 14 (SGG)--V 0.486602 1.918479 15 (PIG)--V 0.532605 1.701031 16 (PIG)--V 0.532605 1.701031 17 (SGU)--V 0.694182 2.752811 18 (DLTG)--V 0.833228 1.518281 19 (DLTG)--V 0.833228 1.518281 20 (SGU)--V 0.872889 2.935388 21 (PIU)--V 1.098366 1.982605 22 (PIU)--V 1.098366 1.982605 23 (DLTU)--V 1.267496 1.902955 24 (DLTU)--V 1.267496 1.902955 25 (SGG)--V 1.680187 2.699203 26 (PIG)--V 1.682862 2.560511 27 (PIG)--V 1.682862 2.560511 28 (SGU)--V 1.924873 4.712124 29 (PIU)--V 2.738119 7.075098 30 (PIU)--V 2.738119 7.075098 31 (SGG)--V 2.914811 5.676823 32 (PIG)--V 3.085234 7.054903 33 (PIG)--V 3.085234 7.054903 34 (SGU)--V 3.355449 8.136308 35 (DLTG)--V 3.461789 4.692531 36 (DLTG)--V 3.461789 4.692531 37 (PIU)--V 3.594307 5.602816 38 (PIU)--V 3.594307 5.602816 39 (PHIU)--V 3.595064 4.692136 40 (PHIU)--V 3.595064 4.692136 41 (SGG)--V 3.964832 7.578820 42 (PHIG)--V 4.080843 5.193935 43 (PHIG)--V 4.080843 5.193935 44 (DLTG)--V 4.349172 6.570533 45 (DLTG)--V 4.349172 6.570533 46 (PIG)--V 4.469470 6.379334 47 (PIG)--V 4.469470 6.379334 48 (DLTU)--V 4.483179 6.754324 49 (DLTU)--V 4.483179 6.754324 50 (SGU)--V 4.637516 6.210204 51 (DLTU)--V 4.924261 6.137964 52 (DLTU)--V 4.924261 6.137964 53 (PIU)--V 5.002938 6.742027 54 (PIU)--V 5.002938 6.742027 55 (SGG)--V 5.098261 13.025972 56 (SGU)--V 5.706937 10.445845 57 (PIG)--V 6.432543 8.446460 58 (PIG)--V 6.432543 8.446460 59 (SGG)--V 6.506329 14.923903 60 (SGU)--V 16.143660 39.048065 Total kinetic energy from orbitals= 1.089645004900D+02 Exact polarizability: 7.467 0.000 7.467 0.000 0.000 14.126 Approx polarizability: 10.383 0.000 10.383 0.000 0.000 26.803 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optimisation Storage needed: 11124 in NPA, 14614 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.18979 2 N 1 S Val( 2S) 1.61403 -0.67357 3 N 1 S Ryd( 3S) 0.02451 0.75601 4 N 1 S Ryd( 4S) 0.00003 7.15887 5 N 1 px Val( 2p) 0.99554 -0.22606 6 N 1 px Ryd( 3p) 0.00001 0.95570 7 N 1 px Ryd( 4p) 0.00000 2.57245 8 N 1 py Val( 2p) 0.99554 -0.22606 9 N 1 py Ryd( 3p) 0.00001 0.95570 10 N 1 py Ryd( 4p) 0.00000 2.57245 11 N 1 pz Val( 2p) 1.34736 -0.20509 12 N 1 pz Ryd( 3p) 0.00607 1.19953 13 N 1 pz Ryd( 4p) 0.00015 5.41339 14 N 1 dxy Ryd( 3d) 0.00000 1.57866 15 N 1 dxy Ryd( 4d) 0.00000 3.86493 16 N 1 dxz Ryd( 3d) 0.00429 2.03223 17 N 1 dxz Ryd( 4d) 0.00000 3.97215 18 N 1 dyz Ryd( 3d) 0.00429 2.03223 19 N 1 dyz Ryd( 4d) 0.00000 3.97215 20 N 1 dx2y2 Ryd( 3d) 0.00000 1.57866 21 N 1 dx2y2 Ryd( 4d) 0.00000 3.86493 22 N 1 dz2 Ryd( 3d) 0.00762 2.68599 23 N 1 dz2 Ryd( 4d) 0.00003 4.34850 24 N 1 f(0) Ryd( 4f) 0.00047 5.37161 25 N 1 f(C1) Ryd( 4f) 0.00015 4.95764 26 N 1 f(S1) Ryd( 4f) 0.00015 4.95764 27 N 1 f(C2) Ryd( 4f) 0.00000 4.21597 28 N 1 f(S2) Ryd( 4f) 0.00000 4.21597 29 N 1 f(C3) Ryd( 4f) 0.00000 3.83795 30 N 1 f(S3) Ryd( 4f) 0.00000 3.83795 31 N 2 S Cor( 1S) 1.99972 -14.18979 32 N 2 S Val( 2S) 1.61403 -0.67357 33 N 2 S Ryd( 3S) 0.02451 0.75601 34 N 2 S Ryd( 4S) 0.00003 7.15887 35 N 2 px Val( 2p) 0.99554 -0.22606 36 N 2 px Ryd( 3p) 0.00001 0.95570 37 N 2 px Ryd( 4p) 0.00000 2.57245 38 N 2 py Val( 2p) 0.99554 -0.22606 39 N 2 py Ryd( 3p) 0.00001 0.95570 40 N 2 py Ryd( 4p) 0.00000 2.57245 41 N 2 pz Val( 2p) 1.34736 -0.20509 42 N 2 pz Ryd( 3p) 0.00607 1.19953 43 N 2 pz Ryd( 4p) 0.00015 5.41339 44 N 2 dxy Ryd( 3d) 0.00000 1.57866 45 N 2 dxy Ryd( 4d) 0.00000 3.86493 46 N 2 dxz Ryd( 3d) 0.00429 2.03223 47 N 2 dxz Ryd( 4d) 0.00000 3.97215 48 N 2 dyz Ryd( 3d) 0.00429 2.03223 49 N 2 dyz Ryd( 4d) 0.00000 3.97215 50 N 2 dx2y2 Ryd( 3d) 0.00000 1.57866 51 N 2 dx2y2 Ryd( 4d) 0.00000 3.86493 52 N 2 dz2 Ryd( 3d) 0.00762 2.68599 53 N 2 dz2 Ryd( 4d) 0.00003 4.34850 54 N 2 f(0) Ryd( 4f) 0.00047 5.37161 55 N 2 f(C1) Ryd( 4f) 0.00015 4.95764 56 N 2 f(S1) Ryd( 4f) 0.00015 4.95764 57 N 2 f(C2) Ryd( 4f) 0.00000 4.21597 58 N 2 f(S2) Ryd( 4f) 0.00000 4.21597 59 N 2 f(C3) Ryd( 4f) 0.00000 3.83795 60 N 2 f(S3) Ryd( 4f) 0.00000 3.83795 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99972 4.95248 0.04780 7.00000 N 2 0.00000 1.99972 4.95248 0.04780 7.00000 ======================================================================= * Total * 0.00000 3.99944 9.90496 0.09560 14.00000 Natural Population -------------------------------------------------------- Core 3.99944 ( 99.9860% of 4) Valence 9.90496 ( 99.0496% of 10) Natural Minimal Basis 13.90440 ( 99.3171% of 14) Natural Rydberg Basis 0.09560 ( 0.6829% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.61)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.02) 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 13.98514 0.01486 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99944 ( 99.986% of 4) Valence Lewis 9.98570 ( 99.857% of 10) ================== ============================ Total Lewis 13.98514 ( 99.894% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01486 ( 0.106% of 14) ================== ============================ Total non-Lewis 0.01486 ( 0.106% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0038 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) 0.0000 -0.6106 0.1251 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7767 -0.0471 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0743 -0.0034 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) 0.0000 -0.6106 0.1251 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7767 0.0471 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0743 -0.0034 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99972) 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99972) 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99285) LP ( 1) N 1 s( 62.51%)p 0.60( 37.39%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0003 0.7892 0.0484 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6110 0.0233 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0021 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99285) LP ( 1) N 2 s( 62.51%)p 0.60( 37.39%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0003 0.7892 0.0484 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6110 -0.0233 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0021 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.00734) RY*( 1) N 1 s( 57.65%)p 0.69( 39.84%)d 0.04( 2.38%) f 0.00( 0.13%) 0.0000 0.0618 0.7544 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1247 -0.6107 0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1493 -0.0395 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (0.00009) RY*( 2) N 1 s( 26.81%)p 1.49( 39.95%)d 1.02( 27.27%) f 0.22( 5.98%) 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%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) f 0.00( 0.00%) 15. (0.00000) RY*( 8) N 1 s( 5.91%)p15.39( 90.91%)d 0.44( 2.60%) f 0.10( 0.59%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 19. (0.00000) RY*(12) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 21. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(17) N 1 s( 6.29%)p 4.48( 28.17%)d10.41( 65.53%) f 0.00( 0.00%) 25. (0.00000) RY*(18) N 1 s( 0.54%)p 0.25( 0.13%)d99.99( 99.29%) f 0.08( 0.04%) 26. (0.00000) RY*(19) N 1 s( 1.46%)p 2.08( 3.04%)d 1.56( 2.27%) f63.81( 93.22%) 27. (0.00000) RY*(20) N 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 28. (0.00000) RY*(21) N 1 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 29. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 30. (0.00000) RY*(23) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 31. (0.00000) RY*(24) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 32. (0.00000) RY*(25) N 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 33. (0.00734) RY*( 1) N 2 s( 57.65%)p 0.69( 39.84%)d 0.04( 2.38%) f 0.00( 0.13%) 0.0000 0.0618 0.7544 -0.0599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1247 0.6107 -0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1493 -0.0395 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00009) RY*( 2) N 2 s( 26.81%)p 1.49( 39.95%)d 1.02( 27.27%) f 0.22( 5.98%) 35. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 6) N 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 7) N 2 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) f 0.00( 0.00%) 40. (0.00000) RY*( 8) N 2 s( 5.91%)p15.39( 90.91%)d 0.44( 2.60%) f 0.10( 0.59%) 41. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(10) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 44. (0.00000) RY*(12) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) f 0.00( 0.00%) 46. (0.00000) RY*(14) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(15) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(16) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(17) N 2 s( 6.29%)p 4.48( 28.17%)d10.41( 65.53%) f 0.00( 0.00%) 50. (0.00000) RY*(18) N 2 s( 0.54%)p 0.25( 0.13%)d99.99( 99.29%) f 0.08( 0.04%) 51. (0.00000) RY*(19) N 2 s( 1.46%)p 2.08( 3.04%)d 1.56( 2.27%) f63.81( 93.22%) 52. (0.00000) RY*(20) N 2 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 53. (0.00000) RY*(21) N 2 s( 0.00%)p 1.00( 0.02%)d 0.00( 0.00%) f99.99( 99.98%) 54. (0.00000) RY*(22) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 55. (0.00000) RY*(23) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 56. (0.00000) RY*(24) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 57. (0.00000) RY*(25) N 2 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 58. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 59. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.43%) f 0.00( 0.02%) 60. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) ( 50.00%) -0.7071* N 2 s( 38.85%)p 1.56( 60.55%)d 0.01( 0.55%) f 0.00( 0.04%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) 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 4. CR ( 1) N 1 / 33. RY*( 1) N 2 3.95 15.57 0.222 4. CR ( 1) N 1 / 34. RY*( 2) N 2 0.59 16.33 0.088 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.95 15.57 0.222 5. CR ( 1) N 2 / 9. RY*( 2) N 1 0.59 16.33 0.088 6. LP ( 1) N 1 / 8. RY*( 1) N 1 0.69 2.03 0.033 6. LP ( 1) N 1 / 15. RY*( 8) N 1 0.69 5.11 0.053 6. LP ( 1) N 1 / 33. RY*( 1) N 2 11.20 2.03 0.134 6. LP ( 1) N 1 / 39. RY*( 7) N 2 0.78 7.69 0.069 6. LP ( 1) N 1 / 40. RY*( 8) N 2 2.43 5.11 0.100 7. LP ( 1) N 2 / 8. RY*( 1) N 1 11.20 2.03 0.134 7. LP ( 1) N 2 / 14. RY*( 7) N 1 0.78 7.69 0.069 7. LP ( 1) N 2 / 15. RY*( 8) N 1 2.43 5.11 0.100 7. LP ( 1) N 2 / 33. RY*( 1) N 2 0.69 2.03 0.033 7. LP ( 1) N 2 / 40. RY*( 8) N 2 0.69 5.11 0.053 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 -0.47147 2. BD ( 2) N 1 - N 2 2.00000 -0.47147 3. BD ( 3) N 1 - N 2 2.00000 -1.27078 4. CR ( 1) N 1 1.99972 -14.19050 33(v),34(v) 5. CR ( 1) N 2 1.99972 -14.19050 8(v),9(v) 6. LP ( 1) N 1 1.99285 -0.64280 33(v),40(v),39(v),8(g),15(g) 7. LP ( 1) N 2 1.99285 -0.64280 8(v),15(v),14(v),33(g),40(g) 8. RY*( 1) N 1 0.00734 1.38294 9. RY*( 2) N 1 0.00009 2.14196 10. RY*( 3) N 1 0.00000 0.95633 11. RY*( 4) N 1 0.00000 2.57248 12. RY*( 5) N 1 0.00000 0.95633 13. RY*( 6) N 1 0.00000 2.57248 14. RY*( 7) N 1 0.00000 7.04247 15. RY*( 8) N 1 0.00000 4.47089 16. RY*( 9) N 1 0.00000 1.57866 17. RY*( 10) N 1 0.00000 3.86493 18. RY*( 11) N 1 0.00000 2.02998 19. RY*( 12) N 1 0.00000 3.97209 20. RY*( 13) N 1 0.00000 2.02998 21. RY*( 14) N 1 0.00000 3.97209 22. RY*( 15) N 1 0.00000 1.57866 23. RY*( 16) N 1 0.00000 3.86493 24. RY*( 17) N 1 0.00000 2.29443 25. RY*( 18) N 1 0.00000 4.45547 26. RY*( 19) N 1 0.00000 5.10625 27. RY*( 20) N 1 0.00000 4.95759 28. RY*( 21) N 1 0.00000 4.95759 29. RY*( 22) N 1 0.00000 4.21597 30. RY*( 23) N 1 0.00000 4.21597 31. RY*( 24) N 1 0.00000 3.83795 32. RY*( 25) N 1 0.00000 3.83795 33. RY*( 1) N 2 0.00734 1.38294 34. RY*( 2) N 2 0.00009 2.14196 35. RY*( 3) N 2 0.00000 0.95633 36. RY*( 4) N 2 0.00000 2.57248 37. RY*( 5) N 2 0.00000 0.95633 38. RY*( 6) N 2 0.00000 2.57248 39. RY*( 7) N 2 0.00000 7.04247 40. RY*( 8) N 2 0.00000 4.47089 41. RY*( 9) N 2 0.00000 1.57866 42. RY*( 10) N 2 0.00000 3.86493 43. RY*( 11) N 2 0.00000 2.02998 44. RY*( 12) N 2 0.00000 3.97209 45. RY*( 13) N 2 0.00000 2.02998 46. RY*( 14) N 2 0.00000 3.97209 47. RY*( 15) N 2 0.00000 1.57866 48. RY*( 16) N 2 0.00000 3.86493 49. RY*( 17) N 2 0.00000 2.29443 50. RY*( 18) N 2 0.00000 4.45547 51. RY*( 19) N 2 0.00000 5.10625 52. RY*( 20) N 2 0.00000 4.95759 53. RY*( 21) N 2 0.00000 4.95759 54. RY*( 22) N 2 0.00000 4.21597 55. RY*( 23) N 2 0.00000 4.21597 56. RY*( 24) N 2 0.00000 3.83795 57. RY*( 25) N 2 0.00000 3.83795 58. BD*( 1) N 1 - N 2 0.00000 0.02274 59. BD*( 2) N 1 - N 2 0.00000 0.02274 60. BD*( 3) N 1 - N 2 0.00000 0.87952 ------------------------------- Total Lewis 13.98514 ( 99.8938%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01486 ( 0.1062%) ------------------------------- 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 --- -0.0011 -0.0011 -0.0008 22.0278 22.0278 2449.2255 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 -- 2449.2255 Red. masses -- 14.0031 Frc consts -- 49.4916 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 29.78599 29.78599 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) 2.90787 Rotational constant (GHZ): 60.590267 Zero-point vibrational energy 14649.6 (Joules/Mol) 3.50134 (Kcal/Mol) Vibrational temperatures: 3523.88 (Kelvin) Zero-point correction= 0.005580 (Hartree/Particle) Thermal correction to Energy= 0.007940 Thermal correction to Enthalpy= 0.008884 Thermal correction to Gibbs Free Energy= -0.012846 Sum of electronic and zero-point Energies= -109.562849 Sum of electronic and thermal Energies= -109.560489 Sum of electronic and thermal Enthalpies= -109.559545 Sum of electronic and thermal Free Energies= -109.581275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.983 4.970 45.735 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.811 Vibrational 3.501 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.810342D+06 5.908669 13.605212 Total V=0 0.298654D+09 8.475168 19.514796 Vib (Bot) 0.271334D-02 -2.566496 -5.909576 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 0.512660D+02 1.709830 3.937028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000266000 2 7 0.000000000 0.000000000 0.000266000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266000 RMS 0.000153575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266000 RMS 0.000266000 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 1.58943 ITU= 0 Eigenvalues --- 1.58943 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.12D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 -0.00027 0.00000 -0.00017 -0.00017 2.06241 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000266 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.225830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|CC-pVTZ|N2|KK4717|19-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/CC-pVTZ F req||n2 optimisation||0,1|N,0.,0.,0.545733326|N,0.,0.,-0.545733326||Ve rsion=EM64W-G09RevD.01|State=1-SGG|HF=-109.568429|RMSD=1.785e-010|RMSF =1.536e-004|ZeroPoint=0.0055797|Thermal=0.0079403|Dipole=0.,0.,0.|Dipo leDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=7. 4668043,0.,7.4668043,0.,0.,14.1257201|PG=D*H [C*(N1.N1)]|NImag=0||0.00 012857,0.,0.00012857,0.,0.,1.58943353,-0.00012857,0.,0.,0.00012857,0., -0.00012857,0.,0.,0.00012857,0.,0.,-1.58943353,0.,0.,1.58943353||0.,0. ,0.00026600,0.,0.,-0.00026600|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 11:53:14 2018.