Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7072. 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 15-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_n2_optf_ pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- N2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.67 N 0. 0. -0.67 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 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 0.670000 2 7 0 0.000000 0.000000 -0.670000 --------------------------------------------------------------------- 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 0.670000 2 7 0 0.000000 0.000000 -0.670000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 40.1989039 40.1989039 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.3505098664 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.51D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.431240604 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0165 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.49198 -14.49164 -0.99518 -0.61240 -0.41578 Alpha occ. eigenvalues -- -0.40203 -0.40203 Alpha virt. eigenvalues -- -0.11276 -0.11276 0.23162 0.61867 0.62435 Alpha virt. eigenvalues -- 0.63239 0.63239 0.66596 0.72528 0.72528 Alpha virt. eigenvalues -- 1.09069 1.41523 1.41523 1.52932 1.52932 Alpha virt. eigenvalues -- 1.81891 1.81891 2.09813 2.35169 2.35169 Alpha virt. eigenvalues -- 2.64426 3.21150 3.49950 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.49198 -14.49164 -0.99518 -0.61240 -0.41578 1 1 N 1S 0.70215 0.70215 -0.15128 -0.16069 -0.05871 2 2S 0.02404 0.02354 0.34314 0.36969 0.10680 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00094 -0.00076 -0.17909 0.15285 0.46614 6 3S 0.00182 0.00278 0.24548 0.51043 0.29115 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00035 -0.00028 -0.04120 0.03551 0.22189 10 4XX -0.00545 -0.00560 -0.01043 -0.00385 0.00055 11 4YY -0.00545 -0.00560 -0.01043 -0.00385 0.00055 12 4ZZ -0.00556 -0.00504 0.02007 -0.02672 -0.02936 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70215 -0.70215 -0.15128 0.16069 -0.05871 17 2S 0.02404 -0.02354 0.34314 -0.36969 0.10680 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00094 -0.00076 0.17909 0.15285 -0.46614 21 3S 0.00182 -0.00278 0.24548 -0.51043 0.29115 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00035 -0.00028 0.04120 0.03551 -0.22189 25 4XX -0.00545 0.00560 -0.01043 0.00385 0.00055 26 4YY -0.00545 0.00560 -0.01043 0.00385 0.00055 27 4ZZ -0.00556 0.00504 0.02007 0.02672 -0.02936 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.40203 -0.40203 -0.11276 -0.11276 0.23162 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09967 2 2S 0.00000 0.00000 0.00000 0.00000 0.23446 3 2PX 0.44723 0.00000 0.51007 0.00000 0.00000 4 2PY 0.00000 0.44723 0.00000 0.51007 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.45958 6 3S 0.00000 0.00000 0.00000 0.00000 1.42156 7 3PX 0.27226 0.00000 0.44001 0.00000 0.00000 8 3PY 0.00000 0.27226 0.00000 0.44001 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.24812 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00686 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00686 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02098 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03143 0.00000 0.01030 0.00000 0.00000 15 4YZ 0.00000 -0.03143 0.00000 0.01030 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09967 17 2S 0.00000 0.00000 0.00000 0.00000 -0.23446 18 2PX 0.44723 0.00000 -0.51007 0.00000 0.00000 19 2PY 0.00000 0.44723 0.00000 -0.51007 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.45958 21 3S 0.00000 0.00000 0.00000 0.00000 -1.42156 22 3PX 0.27226 0.00000 -0.44001 0.00000 0.00000 23 3PY 0.00000 0.27226 0.00000 -0.44001 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.24812 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00686 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00686 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02098 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03143 0.00000 0.01030 0.00000 0.00000 30 4YZ 0.00000 0.03143 0.00000 0.01030 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.61867 0.62435 0.63239 0.63239 0.66596 1 1 N 1S 0.00474 0.00284 0.00000 0.00000 0.02717 2 2S -0.16887 -0.86248 0.00000 0.00000 0.13909 3 2PX 0.00000 0.00000 0.00000 0.68334 0.00000 4 2PY 0.00000 0.00000 0.68334 0.00000 0.00000 5 2PZ -0.65902 -0.15287 0.00000 0.00000 -0.56085 6 3S -0.72600 1.11736 0.00000 0.00000 0.04127 7 3PX 0.00000 0.00000 0.00000 -0.63678 0.00000 8 3PY 0.00000 0.00000 -0.63678 0.00000 0.00000 9 3PZ 1.32208 0.08528 0.00000 0.00000 0.84074 10 4XX -0.01653 -0.15040 0.00000 0.00000 -0.02395 11 4YY -0.01653 -0.15040 0.00000 0.00000 -0.02395 12 4ZZ -0.19858 -0.23316 0.00000 0.00000 0.15066 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.05474 0.00000 15 4YZ 0.00000 0.00000 -0.05474 0.00000 0.00000 16 2 N 1S -0.00474 0.00284 0.00000 0.00000 0.02717 17 2S 0.16887 -0.86248 0.00000 0.00000 0.13909 18 2PX 0.00000 0.00000 0.00000 0.68334 0.00000 19 2PY 0.00000 0.00000 0.68334 0.00000 0.00000 20 2PZ -0.65902 0.15287 0.00000 0.00000 0.56085 21 3S 0.72600 1.11736 0.00000 0.00000 0.04127 22 3PX 0.00000 0.00000 0.00000 -0.63678 0.00000 23 3PY 0.00000 0.00000 -0.63678 0.00000 0.00000 24 3PZ 1.32208 -0.08528 0.00000 0.00000 -0.84074 25 4XX 0.01653 -0.15040 0.00000 0.00000 -0.02395 26 4YY 0.01653 -0.15040 0.00000 0.00000 -0.02395 27 4ZZ 0.19858 -0.23316 0.00000 0.00000 0.15066 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.05474 0.00000 30 4YZ 0.00000 0.00000 0.05474 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.72528 0.72528 1.09069 1.41523 1.41523 1 1 N 1S 0.00000 0.00000 -0.04523 0.00000 0.00000 2 2S 0.00000 0.00000 -1.17746 0.00000 0.00000 3 2PX -0.66886 0.00000 0.00000 0.00000 0.13234 4 2PY 0.00000 -0.66886 0.00000 0.13234 0.00000 5 2PZ 0.00000 0.00000 0.17954 0.00000 0.00000 6 3S 0.00000 0.00000 4.36857 0.00000 0.00000 7 3PX 1.07659 0.00000 0.00000 0.00000 0.01534 8 3PY 0.00000 1.07659 0.00000 0.01534 0.00000 9 3PZ 0.00000 0.00000 -2.16434 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.18682 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.18682 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.16361 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00337 0.00000 0.00000 0.00000 0.61979 15 4YZ 0.00000 0.00337 0.00000 0.61979 0.00000 16 2 N 1S 0.00000 0.00000 0.04523 0.00000 0.00000 17 2S 0.00000 0.00000 1.17746 0.00000 0.00000 18 2PX 0.66886 0.00000 0.00000 0.00000 0.13234 19 2PY 0.00000 0.66886 0.00000 0.13234 0.00000 20 2PZ 0.00000 0.00000 0.17954 0.00000 0.00000 21 3S 0.00000 0.00000 -4.36857 0.00000 0.00000 22 3PX -1.07659 0.00000 0.00000 0.00000 0.01534 23 3PY 0.00000 -1.07659 0.00000 0.01534 0.00000 24 3PZ 0.00000 0.00000 -2.16434 0.00000 0.00000 25 4XX 0.00000 0.00000 0.18682 0.00000 0.00000 26 4YY 0.00000 0.00000 0.18682 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.16361 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00337 0.00000 0.00000 0.00000 -0.61979 30 4YZ 0.00000 0.00337 0.00000 -0.61979 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.52932 1.52932 1.81891 1.81891 2.09813 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.02398 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36983 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38231 6 3S 0.00000 0.00000 0.00000 0.00000 0.31042 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38197 10 4XX 0.59010 0.00000 0.63738 0.00000 -0.45006 11 4YY -0.59010 0.00000 -0.63738 0.00000 -0.45006 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59013 13 4XY 0.00000 0.68138 0.00000 0.73598 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.02398 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36983 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.38231 21 3S 0.00000 0.00000 0.00000 0.00000 0.31042 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.38197 25 4XX 0.59010 0.00000 -0.63738 0.00000 -0.45006 26 4YY -0.59010 0.00000 0.63738 0.00000 -0.45006 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59013 28 4XY 0.00000 0.68138 0.00000 -0.73598 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.35169 2.35169 2.64426 3.21150 3.49950 1 1 N 1S 0.00000 0.00000 -0.07177 -0.28594 -0.31283 2 2S 0.00000 0.00000 -0.22802 1.07655 0.82504 3 2PX -0.01826 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01826 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.47790 -0.05080 0.25709 6 3S 0.00000 0.00000 2.74556 0.92373 2.45208 7 3PX -0.35510 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.35510 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.66934 -0.04898 -0.66512 10 4XX 0.00000 0.00000 -0.56213 -0.94099 -1.01675 11 4YY 0.00000 0.00000 -0.56213 -0.94099 -1.01675 12 4ZZ 0.00000 0.00000 1.16931 -0.83777 -1.21458 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.90820 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.90820 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.07177 -0.28594 0.31283 17 2S 0.00000 0.00000 0.22802 1.07655 -0.82504 18 2PX 0.01826 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.01826 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.47790 0.05080 0.25709 21 3S 0.00000 0.00000 -2.74556 0.92373 -2.45208 22 3PX 0.35510 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.35510 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.66934 0.04898 -0.66512 25 4XX 0.00000 0.00000 0.56213 -0.94099 1.01675 26 4YY 0.00000 0.00000 0.56213 -0.94099 1.01675 27 4ZZ 0.00000 0.00000 -1.16931 -0.83777 1.21458 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.90820 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.90820 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07636 2 2S -0.16835 0.53390 3 2PX 0.00000 0.00000 0.40003 4 2PY 0.00000 0.00000 0.00000 0.40003 5 2PZ -0.05206 0.08959 0.00000 0.00000 0.54546 6 3S -0.26604 0.60827 0.00000 0.00000 0.33955 7 3PX 0.00000 0.00000 0.24353 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24353 0.00000 9 3PZ -0.02491 0.04538 0.00000 0.00000 0.23248 10 4XX -0.01119 -0.01041 0.00000 0.00000 0.00309 11 4YY -0.01119 -0.01041 0.00000 0.00000 0.00309 12 4ZZ -0.00893 -0.01276 0.00000 0.00000 -0.04271 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02812 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02812 0.00000 16 2 N 1S 0.00104 0.00315 0.00000 0.00000 0.04832 17 2S 0.00315 -0.01499 0.00000 0.00000 -0.13636 18 2PX 0.00000 0.00000 0.40003 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40003 0.00000 20 2PZ -0.04832 0.13636 0.00000 0.00000 -0.45200 21 3S 0.05423 -0.14679 0.00000 0.00000 0.02748 22 3PX 0.00000 0.00000 0.24353 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24353 0.00000 24 3PZ 0.00128 0.00711 0.00000 0.00000 -0.21076 25 4XX 0.00207 -0.00419 0.00000 0.00000 0.00543 26 4YY 0.00207 -0.00419 0.00000 0.00000 0.00543 27 4ZZ -0.01194 0.02723 0.00000 0.00000 -0.02639 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02812 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02812 0.00000 6 7 8 9 10 6 3S 0.81117 7 3PX 0.00000 0.14825 8 3PY 0.00000 0.00000 0.14825 9 3PZ 0.14523 0.00000 0.00000 0.10439 10 4XX -0.00878 0.00000 0.00000 0.00083 0.00037 11 4YY -0.00878 0.00000 0.00000 0.00083 0.00037 12 4ZZ -0.03457 0.00000 0.00000 -0.01658 -0.00013 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01712 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01712 0.00000 0.00000 16 2 N 1S 0.05423 0.00000 0.00000 -0.00128 0.00207 17 2S -0.14679 0.00000 0.00000 -0.00711 -0.00419 18 2PX 0.00000 0.24353 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.24353 0.00000 0.00000 20 2PZ -0.02748 0.00000 0.00000 -0.21076 -0.00543 21 3S -0.23103 0.00000 0.00000 0.07273 -0.00086 22 3PX 0.00000 0.14825 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.14825 0.00000 0.00000 24 3PZ -0.07273 0.00000 0.00000 -0.09934 -0.00137 25 4XX -0.00086 0.00000 0.00000 0.00137 0.00019 26 4YY -0.00086 0.00000 0.00000 0.00137 0.00019 27 4ZZ 0.02004 0.00000 0.00000 -0.01279 -0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01712 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01712 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00013 0.00407 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00198 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 16 2 N 1S 0.00207 -0.01194 0.00000 0.00000 0.00000 17 2S -0.00419 0.02723 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02812 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02812 20 2PZ -0.00543 0.02639 0.00000 0.00000 0.00000 21 3S -0.00086 0.02004 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01712 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01712 24 3PZ -0.00137 0.01279 0.00000 0.00000 0.00000 25 4XX 0.00019 -0.00065 0.00000 0.00000 0.00000 26 4YY 0.00019 -0.00065 0.00000 0.00000 0.00000 27 4ZZ -0.00065 0.00111 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00198 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00198 16 17 18 19 20 16 2 N 1S 2.07636 17 2S -0.16835 0.53390 18 2PX 0.00000 0.00000 0.40003 19 2PY 0.00000 0.00000 0.00000 0.40003 20 2PZ 0.05206 -0.08959 0.00000 0.00000 0.54546 21 3S -0.26604 0.60827 0.00000 0.00000 -0.33955 22 3PX 0.00000 0.00000 0.24353 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.24353 0.00000 24 3PZ 0.02491 -0.04538 0.00000 0.00000 0.23248 25 4XX -0.01119 -0.01041 0.00000 0.00000 -0.00309 26 4YY -0.01119 -0.01041 0.00000 0.00000 -0.00309 27 4ZZ -0.00893 -0.01276 0.00000 0.00000 0.04271 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02812 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02812 0.00000 21 22 23 24 25 21 3S 0.81117 22 3PX 0.00000 0.14825 23 3PY 0.00000 0.00000 0.14825 24 3PZ -0.14523 0.00000 0.00000 0.10439 25 4XX -0.00878 0.00000 0.00000 -0.00083 0.00037 26 4YY -0.00878 0.00000 0.00000 -0.00083 0.00037 27 4ZZ -0.03457 0.00000 0.00000 0.01658 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01712 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01712 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00037 27 4ZZ -0.00013 0.00407 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00198 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07636 2 2S -0.03741 0.53390 3 2PX 0.00000 0.00000 0.40003 4 2PY 0.00000 0.00000 0.00000 0.40003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54546 6 3S -0.04572 0.47172 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12646 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12646 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12072 10 4XX -0.00056 -0.00662 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00662 0.00000 0.00000 0.00000 12 4ZZ -0.00045 -0.00812 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00002 0.00000 0.00000 -0.00069 17 2S 0.00002 -0.00155 0.00000 0.00000 0.02209 18 2PX 0.00000 0.00000 0.02109 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02109 0.00000 20 2PZ -0.00069 0.02209 0.00000 0.00000 0.10252 21 3S 0.00250 -0.03993 0.00000 0.00000 -0.00560 22 3PX 0.00000 0.00000 0.04254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04254 0.00000 24 3PZ 0.00013 0.00348 0.00000 0.00000 0.04326 25 4XX 0.00000 -0.00022 0.00000 0.00000 -0.00044 26 4YY 0.00000 -0.00022 0.00000 0.00000 -0.00044 27 4ZZ -0.00048 0.00807 0.00000 0.00000 0.00960 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00413 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00413 0.00000 6 7 8 9 10 6 3S 0.81117 7 3PX 0.00000 0.14825 8 3PY 0.00000 0.00000 0.14825 9 3PZ 0.00000 0.00000 0.00000 0.10439 10 4XX -0.00589 0.00000 0.00000 0.00000 0.00037 11 4YY -0.00589 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02317 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00250 0.00000 0.00000 0.00013 0.00000 17 2S -0.03993 0.00000 0.00000 0.00348 -0.00022 18 2PX 0.00000 0.04254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04254 0.00000 0.00000 20 2PZ -0.00560 0.00000 0.00000 0.04326 -0.00044 21 3S -0.11707 0.00000 0.00000 -0.04297 -0.00020 22 3PX 0.00000 0.07512 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07512 0.00000 0.00000 24 3PZ -0.04297 0.00000 0.00000 0.01810 -0.00058 25 4XX -0.00020 0.00000 0.00000 -0.00058 0.00001 26 4YY -0.00020 0.00000 0.00000 -0.00058 0.00000 27 4ZZ 0.00720 0.00000 0.00000 0.00561 -0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00331 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00331 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00037 12 4ZZ -0.00004 0.00407 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00198 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 16 2 N 1S 0.00000 -0.00048 0.00000 0.00000 0.00000 17 2S -0.00022 0.00807 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00413 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00413 20 2PZ -0.00044 0.00960 0.00000 0.00000 0.00000 21 3S -0.00020 0.00720 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00331 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00331 24 3PZ -0.00058 0.00561 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00010 0.00000 0.00000 0.00000 27 4ZZ -0.00010 0.00054 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00063 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 17 18 19 20 16 2 N 1S 2.07636 17 2S -0.03741 0.53390 18 2PX 0.00000 0.00000 0.40003 19 2PY 0.00000 0.00000 0.00000 0.40003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.54546 21 3S -0.04572 0.47172 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12646 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12646 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12072 25 4XX -0.00056 -0.00662 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00662 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00812 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.81117 22 3PX 0.00000 0.14825 23 3PY 0.00000 0.00000 0.14825 24 3PZ 0.00000 0.00000 0.00000 0.10439 25 4XX -0.00589 0.00000 0.00000 0.00000 0.00037 26 4YY -0.00589 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02317 0.00000 0.00000 0.00000 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00037 27 4ZZ -0.00004 0.00407 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00198 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00198 Gross orbital populations: 1 1 1 N 1S 1.99313 2 2S 0.93858 3 2PX 0.59426 4 2PY 0.59426 5 2PZ 0.83647 6 3S 1.00597 7 3PX 0.39569 8 3PY 0.39569 9 3PZ 0.25157 10 4XX -0.01415 11 4YY -0.01415 12 4ZZ 0.00257 13 4XY 0.00000 14 4XZ 0.01005 15 4YZ 0.01005 16 2 N 1S 1.99313 17 2S 0.93858 18 2PX 0.59426 19 2PY 0.59426 20 2PZ 0.83647 21 3S 1.00597 22 3PX 0.39569 23 3PY 0.39569 24 3PZ 0.25157 25 4XX -0.01415 26 4YY -0.01415 27 4ZZ 0.00257 28 4XY 0.00000 29 4XZ 0.01005 30 4YZ 0.01005 Condensed to atoms (all electrons): 1 2 1 N 6.585369 0.414631 2 N 0.414631 6.585369 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): = 46.8745 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= -10.6260 YY= -10.6260 ZZ= -11.6096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3278 YY= 0.3278 ZZ= -0.6557 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= -8.8935 YYYY= -8.8935 ZZZZ= -40.0761 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9645 XXZZ= -7.7849 YYZZ= -7.7849 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.935050986635D+01 E-N=-2.937624805597D+02 KE= 1.076568458851D+02 Symmetry AG KE= 5.227896190500D+01 Symmetry B1G KE= 6.477409261245D-35 Symmetry B2G KE= 3.218727324466D-32 Symmetry B3G KE= 7.677764176577D-32 Symmetry AU KE= 1.897205033833D-34 Symmetry B1U KE= 4.885919321249D+01 Symmetry B2U KE= 3.259345383830D+00 Symmetry B3U KE= 3.259345383830D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.491978 21.972711 2 (SGU)--O -14.491637 21.975438 3 (SGG)--O -0.995183 2.165269 4 (SGU)--O -0.612397 2.454159 5 (SGG)--O -0.415779 2.001501 6 (PIU)--O -0.402033 1.629673 7 (PIU)--O -0.402033 1.629673 8 (PIG)--V -0.112763 2.091835 9 (PIG)--V -0.112763 2.091835 10 (SGU)--V 0.231621 2.719282 11 (SGU)--V 0.618671 2.705368 12 (SGG)--V 0.624345 1.812677 13 (PIU)--V 0.632387 2.601689 14 (PIU)--V 0.632387 2.601689 15 (SGG)--V 0.665956 2.012098 16 (PIG)--V 0.725282 2.556370 17 (PIG)--V 0.725282 2.556370 18 (SGU)--V 1.090687 2.157251 19 (PIU)--V 1.415234 2.653587 20 (PIU)--V 1.415234 2.653587 21 (DLTG)--V 1.529319 2.653426 22 (DLTG)--V 1.529319 2.653426 23 (DLTU)--V 1.818908 2.971005 24 (DLTU)--V 1.818908 2.971005 25 (SGG)--V 2.098132 3.688890 26 (PIG)--V 2.351688 3.592643 27 (PIG)--V 2.351688 3.592643 28 (SGU)--V 2.644265 4.473641 29 (SGG)--V 3.211496 8.901286 30 (SGU)--V 3.499498 9.139171 Total kinetic energy from orbitals= 1.076568458851D+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: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99988 -14.36389 2 N 1 S Val( 2S) 1.77029 -0.74846 3 N 1 S Ryd( 3S) 0.01192 0.86904 4 N 1 S Ryd( 4S) 0.00000 3.30116 5 N 1 px Val( 2p) 0.99723 -0.25028 6 N 1 px Ryd( 3p) 0.00022 0.67722 7 N 1 py Val( 2p) 0.99723 -0.25028 8 N 1 py Ryd( 3p) 0.00022 0.67722 9 N 1 pz Val( 2p) 1.21302 -0.22308 10 N 1 pz Ryd( 3p) 0.00317 0.66955 11 N 1 dxy Ryd( 3d) 0.00000 1.67411 12 N 1 dxz Ryd( 3d) 0.00255 1.87796 13 N 1 dyz Ryd( 3d) 0.00255 1.87796 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67411 15 N 1 dz2 Ryd( 3d) 0.00171 2.33454 16 N 2 S Cor( 1S) 1.99988 -14.36389 17 N 2 S Val( 2S) 1.77029 -0.74846 18 N 2 S Ryd( 3S) 0.01192 0.86904 19 N 2 S Ryd( 4S) 0.00000 3.30116 20 N 2 px Val( 2p) 0.99723 -0.25028 21 N 2 px Ryd( 3p) 0.00022 0.67722 22 N 2 py Val( 2p) 0.99723 -0.25028 23 N 2 py Ryd( 3p) 0.00022 0.67722 24 N 2 pz Val( 2p) 1.21302 -0.22308 25 N 2 pz Ryd( 3p) 0.00317 0.66955 26 N 2 dxy Ryd( 3d) 0.00000 1.67411 27 N 2 dxz Ryd( 3d) 0.00255 1.87796 28 N 2 dyz Ryd( 3d) 0.00255 1.87796 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67411 30 N 2 dz2 Ryd( 3d) 0.00171 2.33454 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99988 4.97778 0.02234 7.00000 N 2 0.00000 1.99988 4.97778 0.02234 7.00000 ======================================================================= * Total * 0.00000 3.99977 9.95556 0.04467 14.00000 Natural Population -------------------------------------------------------- Core 3.99977 ( 99.9941% of 4) Valence 9.95556 ( 99.5556% of 10) Natural Minimal Basis 13.95533 ( 99.6809% of 14) Natural Rydberg Basis 0.04467 ( 0.3191% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.77)2p( 3.21)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.77)2p( 3.21)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99698 0.00302 2 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99977 ( 99.994% of 4) Valence Lewis 9.99722 ( 99.972% of 10) ================== ============================ Total Lewis 13.99698 ( 99.978% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00302 ( 0.022% of 14) ================== ============================ Total non-Lewis 0.00302 ( 0.022% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 23.61%)p 3.23( 76.24%)d 0.01( 0.15%) 0.0000 -0.4753 0.1013 0.0001 0.0000 0.0000 0.0000 0.0000 0.8721 0.0419 0.0000 0.0000 0.0000 0.0000 -0.0388 ( 50.00%) 0.7071* N 2 s( 23.61%)p 3.23( 76.24%)d 0.01( 0.15%) 0.0000 -0.4753 0.1013 0.0001 0.0000 0.0000 0.0000 0.0000 -0.8721 -0.0419 0.0000 0.0000 0.0000 0.0000 -0.0388 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0505 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0505 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.0505 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0505 0.0000 0.0000 4. (1.99988) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99988) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99861) LP ( 1) N 1 s( 77.35%)p 0.29( 22.64%)d 0.00( 0.01%) -0.0001 0.8791 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.4758 -0.0071 0.0000 0.0000 0.0000 0.0000 -0.0097 7. (1.99861) LP ( 1) N 2 s( 77.35%)p 0.29( 22.64%)d 0.00( 0.01%) -0.0001 0.8791 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4758 0.0071 0.0000 0.0000 0.0000 0.0000 -0.0097 8. (0.00149) RY*( 1) N 1 s( 11.47%)p 7.70( 88.29%)d 0.02( 0.24%) 0.0000 0.0324 0.3368 -0.0153 0.0000 0.0000 0.0000 0.0000 -0.0643 0.9374 0.0000 0.0000 0.0000 0.0000 0.0487 9. (0.00001) RY*( 2) N 1 s( 2.23%)p 0.17( 0.38%)d43.59( 97.38%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 87.56%)p 0.14( 12.44%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 97.77%)p 0.00( 0.01%)d 0.02( 2.22%) 18. (0.00149) RY*( 1) N 2 s( 11.47%)p 7.70( 88.29%)d 0.02( 0.24%) 0.0000 0.0324 0.3368 -0.0153 0.0000 0.0000 0.0000 0.0000 0.0643 -0.9374 0.0000 0.0000 0.0000 0.0000 0.0487 19. (0.00001) RY*( 2) N 2 s( 2.23%)p 0.17( 0.38%)d43.59( 97.38%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 87.56%)p 0.14( 12.44%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 97.77%)p 0.00( 0.01%)d 0.02( 2.22%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 23.61%)p 3.23( 76.24%)d 0.01( 0.15%) ( 50.00%) -0.7071* N 2 s( 23.61%)p 3.23( 76.24%)d 0.01( 0.15%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 1.55 15.09 0.137 5. CR ( 1) N 2 / 8. RY*( 1) N 1 1.55 15.09 0.137 6. LP ( 1) N 1 / 18. RY*( 1) N 2 1.82 1.42 0.045 7. LP ( 1) N 2 / 8. RY*( 1) N 1 1.82 1.42 0.045 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 -0.88714 2. BD ( 2) N 1 - N 2 2.00000 -0.40203 3. BD ( 3) N 1 - N 2 2.00000 -0.40203 4. CR ( 1) N 1 1.99988 -14.36410 18(v) 5. CR ( 1) N 2 1.99988 -14.36410 8(v) 6. LP ( 1) N 1 1.99861 -0.69353 18(v) 7. LP ( 1) N 2 1.99861 -0.69353 8(v) 8. RY*( 1) N 1 0.00149 0.72487 9. RY*( 2) N 1 0.00001 2.34896 10. RY*( 3) N 1 0.00000 0.67852 11. RY*( 4) N 1 0.00000 0.67852 12. RY*( 5) N 1 0.00000 0.80994 13. RY*( 6) N 1 0.00000 1.67411 14. RY*( 7) N 1 0.00000 1.87582 15. RY*( 8) N 1 0.00000 1.87582 16. RY*( 9) N 1 0.00000 1.67411 17. RY*( 10) N 1 0.00000 3.26753 18. RY*( 1) N 2 0.00149 0.72487 19. RY*( 2) N 2 0.00001 2.34896 20. RY*( 3) N 2 0.00000 0.67852 21. RY*( 4) N 2 0.00000 0.67852 22. RY*( 5) N 2 0.00000 0.80994 23. RY*( 6) N 2 0.00000 1.67411 24. RY*( 7) N 2 0.00000 1.87582 25. RY*( 8) N 2 0.00000 1.87582 26. RY*( 9) N 2 0.00000 1.67411 27. RY*( 10) N 2 0.00000 3.26753 28. BD*( 1) N 1 - N 2 0.00000 0.37747 29. BD*( 2) N 1 - N 2 0.00000 -0.09684 30. BD*( 3) N 1 - N 2 0.00000 -0.09684 ------------------------------- Total Lewis 13.99698 ( 99.9784%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00302 ( 0.0216%) ------------------------------- 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 -0.316516025 2 7 0.000000000 0.000000000 0.316516025 ------------------------------------------------------------------- Cartesian Forces: Max 0.316516025 RMS 0.182740612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.316516025 RMS 0.316516025 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.57205 ITU= 0 Eigenvalues --- 0.57205 RFO step: Lambda=-1.40581080D-01 EMin= 5.72049627D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 -0.31652 0.00000 -0.30000 -0.30000 2.23223 Item Value Threshold Converged? Maximum Force 0.316516 0.000450 NO RMS Force 0.316516 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.921257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.590623 2 7 0 0.000000 0.000000 -0.590623 --------------------------------------------------------------------- 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 0.590623 2 7 0 0.000000 0.000000 -0.590623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.7300014 51.7300014 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.9511133486 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 8.63D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.510401517 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0130 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 -0.175117651 2 7 0.000000000 0.000000000 0.175117651 ------------------------------------------------------------------- Cartesian Forces: Max 0.175117651 RMS 0.101104223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.175117651 RMS 0.175117651 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.92D-02 DEPred=-6.92D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.47133 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.47133 RFO step: Lambda= 0.00000000D+00 EMin= 4.71327915D-01 Quartic linear search produced a step of 0.50298. Iteration 1 RMS(Cart)= 0.10669879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.62D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23223 -0.17512 -0.15089 0.00000 -0.15089 2.08134 Item Value Threshold Converged? Maximum Force 0.175118 0.000450 NO RMS Force 0.175118 0.000300 NO Maximum Displacement 0.075447 0.001800 NO RMS Displacement 0.106699 0.001200 NO Predicted change in Energy=-2.105846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550698 2 7 0 0.000000 0.000000 -0.550698 --------------------------------------------------------------------- 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 0.550698 2 7 0 0.000000 0.000000 -0.550698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.5026429 59.5026429 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5425464234 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.23D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524080163 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -V/T= 2.0095 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 0.012582144 2 7 0.000000000 0.000000000 -0.012582144 ------------------------------------------------------------------- Cartesian Forces: Max 0.012582144 RMS 0.007264304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012582144 RMS 0.012582144 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.37D-02 DEPred=-2.11D-02 R= 6.50D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5268D-01 Trust test= 6.50D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.24391 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.24391 RFO step: Lambda= 0.00000000D+00 EMin= 1.24391105D+00 Quartic linear search produced a step of -0.05167. Iteration 1 RMS(Cart)= 0.00551343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.39D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08134 0.01258 0.00780 0.00000 0.00780 2.08914 Item Value Threshold Converged? Maximum Force 0.012582 0.000450 NO RMS Force 0.012582 0.000300 NO Maximum Displacement 0.003899 0.001800 NO RMS Displacement 0.005513 0.001200 NO Predicted change in Energy=-6.029277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- 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 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0593150 59.0593150 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4546798975 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128674 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000076646 2 7 0.000000000 0.000000000 0.000076646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076646 RMS 0.000044252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076646 RMS 0.000076646 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.85D-05 DEPred=-6.03D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-03 DXNew= 8.4853D-01 2.3391D-02 Trust test= 8.05D-01 RLast= 7.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.62351 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.62351 RFO step: Lambda= 0.00000000D+00 EMin= 1.62351242D+00 Quartic linear search produced a step of -0.00614. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08914 -0.00008 -0.00005 0.00000 -0.00005 2.08909 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.808849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- 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 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0593150 59.0593150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78517 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54798 1.54798 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59367 2.59367 Alpha virt. eigenvalues -- 2.81669 3.28939 3.58816 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22969 0.21417 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22969 0.21417 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23422 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.00000 0.50483 0.00000 4 2PY 0.00000 0.00000 0.50483 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12333 6 3S 0.00000 0.34074 0.00000 0.00000 3.85270 7 3PX 0.23422 0.00000 0.00000 0.55953 0.00000 8 3PY 0.00000 0.00000 0.55953 0.00000 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58343 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.00000 0.01323 0.00000 15 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.00000 0.00000 -0.50483 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12333 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85270 22 3PX 0.23422 0.00000 0.00000 -0.55953 0.00000 23 3PY 0.00000 0.00000 -0.55953 0.00000 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58343 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 0.00000 0.63285 0.00000 0.00000 4 2PY 0.00000 0.63285 0.00000 0.00000 -0.68548 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31157 0.00000 0.00000 1.03740 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 8 3PY 0.00000 -0.62768 0.00000 0.00000 1.21681 9 3PZ 0.89038 0.00000 0.00000 0.38365 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 0.00000 15 4YZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 0.00000 0.63285 0.00000 0.00000 19 2PY 0.00000 0.63285 0.00000 0.00000 0.68548 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31157 0.00000 0.00000 1.03740 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 23 3PY 0.00000 -0.62768 0.00000 0.00000 -1.21681 24 3PZ -0.89038 0.00000 0.00000 -0.38365 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 0.00000 30 4YZ 0.00000 0.08311 0.00000 0.00000 -0.04693 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78517 1.23889 1.44992 1.44992 1 1 N 1S 0.00000 -0.06536 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24422 -1.27264 0.00000 0.00000 3 2PX -0.68548 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 6 3S 0.00000 1.24233 6.89682 0.00000 0.00000 7 3PX 1.21681 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01587 -3.12444 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31292 0.01058 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06536 0.02257 0.00000 0.00000 17 2S 0.00000 0.24422 1.27264 0.00000 0.00000 18 2PX 0.68548 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 21 3S 0.00000 -1.24233 -6.89682 0.00000 0.00000 22 3PX -1.21681 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01587 -3.12444 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31292 -0.01058 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54798 1.54798 1.93900 1.93900 2.40432 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12546 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26228 0.00000 0.00000 0.00000 4 2PY 0.26228 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61855 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450398 0.549602 2 N 0.549602 6.450398 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): = 38.8476 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= -10.0490 YY= -10.0490 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0063 YYYY= -8.0063 ZZZZ= -30.5680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0689 YYZZ= -6.0689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345467989748D+01 E-N=-3.026335038346D+02 KE= 1.084739285789D+02 Symmetry AG KE= 5.302676503136D+01 Symmetry B1G KE= 1.382828645596D-34 Symmetry B2G KE= 1.459196424863D-32 Symmetry B3G KE= 9.768940066622D-33 Symmetry AU KE= 4.500986946159D-34 Symmetry B1U KE= 4.865765870032D+01 Symmetry B2U KE= 3.394752423587D+00 Symmetry B3U KE= 3.394752423587D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446771 21.954604 2 (SGU)--O -14.445124 21.970867 3 (SGG)--O -1.123820 2.539860 4 (SGU)--O -0.553429 2.357963 5 (PIU)--O -0.462392 1.697376 6 (PIU)--O -0.462392 1.697376 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024132 2.078648 9 (PIG)--V -0.024132 2.078648 10 (SGU)--V 0.413650 1.621676 11 (SGG)--V 0.591058 1.502010 12 (PIU)--V 0.605905 2.341480 13 (PIU)--V 0.605905 2.341480 14 (SGG)--V 0.640051 2.074495 15 (PIG)--V 0.751150 2.680756 16 (PIG)--V 0.751150 2.680756 17 (SGU)--V 0.785174 3.559781 18 (SGU)--V 1.238885 2.872733 19 (DLTG)--V 1.449919 2.592490 20 (DLTG)--V 1.449919 2.592490 21 (PIU)--V 1.547979 2.994353 22 (PIU)--V 1.547979 2.994353 23 (DLTU)--V 1.938999 3.095244 24 (DLTU)--V 1.938999 3.095244 25 (SGG)--V 2.404317 4.077967 26 (PIG)--V 2.593670 3.925236 27 (PIG)--V 2.593670 3.925236 28 (SGU)--V 2.816685 5.872563 29 (SGG)--V 3.289395 8.512839 30 (SGU)--V 3.588158 9.618770 Total kinetic energy from orbitals= 1.084739285789D+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: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23057 2 N 1 S Val( 2S) 1.62483 -0.66456 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34165 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05436 13 N 1 dyz Ryd( 3d) 0.00455 2.05436 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55315 16 N 2 S Cor( 1S) 1.99975 -14.23057 17 N 2 S Val( 2S) 1.62483 -0.66456 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34165 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05436 28 N 2 dyz Ryd( 3d) 0.00455 2.05436 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55315 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91412 ( 99.3865% of 14) Natural Rydberg Basis 0.08588 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24057 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23126 18(v) 5. CR ( 1) N 2 1.99975 -14.23126 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44197 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91878 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44197 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91878 28. BD*( 1) N 1 - N 2 0.00000 0.89828 29. BD*( 2) N 1 - N 2 0.00000 0.02500 30. BD*( 3) N 1 - N 2 0.00000 0.02500 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|N2|SG3415|15-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||N2 optimisation||0,1|N,0.,0.,0.5527613963|N,0 .,0.,-0.5527613963||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52412 87|RMSD=1.454e-009|RMSF=4.425e-005|Dipole=0.,0.,0.|Quadrupole=0.386123 9,0.3861239,-0.7722478,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 15:44:17 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_n2_optf_pop.chk" --------------- N2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527613963 N,0,0.,0.,-0.5527613963 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 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 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- 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 0.552761 2 7 0 0.000000 0.000000 -0.552761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0593150 59.0593150 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4546798975 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995001. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128674 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 3.23D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41365 0.59106 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78517 Alpha virt. eigenvalues -- 1.23889 1.44992 1.44992 1.54798 1.54798 Alpha virt. eigenvalues -- 1.93900 1.93900 2.40432 2.59367 2.59367 Alpha virt. eigenvalues -- 2.81669 3.28939 3.58816 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12382 -0.55343 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22969 0.21417 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22969 0.21417 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02413 -0.02413 0.41365 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12333 6 3S 0.00000 0.34074 0.00000 0.00000 3.85270 7 3PX 0.00000 0.00000 0.55953 0.00000 0.00000 8 3PY 0.23422 0.00000 0.00000 0.55953 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58343 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12333 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85270 22 3PX 0.00000 0.00000 -0.55953 0.00000 0.00000 23 3PY 0.23422 0.00000 0.00000 -0.55953 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58343 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31157 0.00000 0.00000 1.03740 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21681 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89038 0.00000 0.00000 0.38365 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45993 0.00000 0.00000 -0.73278 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 20 2PZ 0.36274 0.00000 0.00000 0.37661 0.00000 21 3S -0.31157 0.00000 0.00000 1.03740 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21681 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89038 0.00000 0.00000 -0.38365 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15521 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78517 1.23889 1.44992 1.44992 1 1 N 1S 0.00000 -0.06536 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24422 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 6 3S 0.00000 1.24233 6.89682 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21681 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01587 -3.12444 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31292 0.01058 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06536 0.02257 0.00000 0.00000 17 2S 0.00000 0.24422 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72859 0.28305 0.00000 0.00000 21 3S 0.00000 -1.24233 -6.89682 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21681 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01587 -3.12444 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31292 -0.01058 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54798 1.54798 1.93900 1.93900 2.40432 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12546 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26228 0.00000 0.00000 0.00000 4 2PY 0.26228 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33726 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52842 7 3PX 0.00000 -0.05545 0.00000 0.00000 0.00000 8 3PY -0.05545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56335 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66675 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66675 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12546 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.00000 0.26228 0.00000 0.00000 0.00000 19 2PY 0.26228 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33726 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52842 22 3PX 0.00000 -0.05545 0.00000 0.00000 0.00000 23 3PY -0.05545 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56335 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66675 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66675 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59367 2.59367 2.81669 3.28939 3.58816 1 1 N 1S 0.00000 0.00000 0.00112 -0.24613 -0.35227 2 2S 0.00000 0.00000 0.43786 1.27464 0.54801 3 2PX -0.23453 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23453 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08735 -0.13975 0.41624 6 3S 0.00000 0.00000 3.22491 0.81714 3.95486 7 3PX -0.48347 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48347 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72697 0.05300 -1.23975 10 4XX 0.00000 0.00000 -0.49823 -0.79688 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79688 -1.08154 12 4ZZ 0.00000 0.00000 1.34847 -1.09203 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10796 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10796 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00112 -0.24613 0.35227 17 2S 0.00000 0.00000 -0.43786 1.27464 -0.54801 18 2PX 0.23453 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23453 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08735 0.13975 0.41624 21 3S 0.00000 0.00000 -3.22491 0.81714 -3.95486 22 3PX 0.48347 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48347 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72697 -0.05300 -1.23975 25 4XX 0.00000 0.00000 0.49823 -0.79688 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79688 1.08154 27 4ZZ 0.00000 0.00000 -1.34847 -1.09203 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10796 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10796 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61855 6 3S -0.25414 0.56011 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61855 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61855 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450398 0.549602 2 N 0.549602 6.450398 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): = 38.8476 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= -10.0490 YY= -10.0490 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0063 YYYY= -8.0063 ZZZZ= -30.5680 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0689 YYZZ= -6.0689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345467989748D+01 E-N=-3.026335038346D+02 KE= 1.084739285789D+02 Symmetry AG KE= 5.302676503136D+01 Symmetry B1G KE= 1.382828645596D-34 Symmetry B2G KE= 8.817147008316D-33 Symmetry B3G KE= 8.494078205303D-33 Symmetry AU KE= 4.500986946159D-34 Symmetry B1U KE= 4.865765870032D+01 Symmetry B2U KE= 3.394752423587D+00 Symmetry B3U KE= 3.394752423587D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446771 21.954604 2 (SGU)--O -14.445124 21.970867 3 (SGG)--O -1.123820 2.539860 4 (SGU)--O -0.553429 2.357963 5 (PIU)--O -0.462392 1.697376 6 (PIU)--O -0.462392 1.697376 7 (SGG)--O -0.426874 2.018919 8 (PIG)--V -0.024132 2.078648 9 (PIG)--V -0.024132 2.078648 10 (SGU)--V 0.413650 1.621676 11 (SGG)--V 0.591058 1.502010 12 (PIU)--V 0.605905 2.341480 13 (PIU)--V 0.605905 2.341480 14 (SGG)--V 0.640051 2.074495 15 (PIG)--V 0.751150 2.680756 16 (PIG)--V 0.751150 2.680756 17 (SGU)--V 0.785174 3.559781 18 (SGU)--V 1.238885 2.872733 19 (DLTG)--V 1.449919 2.592490 20 (DLTG)--V 1.449919 2.592490 21 (PIU)--V 1.547979 2.994353 22 (PIU)--V 1.547979 2.994353 23 (DLTU)--V 1.938999 3.095244 24 (DLTU)--V 1.938999 3.095244 25 (SGG)--V 2.404317 4.077967 26 (PIG)--V 2.593670 3.925236 27 (PIG)--V 2.593670 3.925236 28 (SGU)--V 2.816685 5.872563 29 (SGG)--V 3.289395 8.512839 30 (SGU)--V 3.588158 9.618770 Total kinetic energy from orbitals= 1.084739285789D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.342 ******************************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: 2904 in NPA, 3709 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23057 2 N 1 S Val( 2S) 1.62483 -0.66456 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34165 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05436 13 N 1 dyz Ryd( 3d) 0.00455 2.05436 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55315 16 N 2 S Cor( 1S) 1.99975 -14.23057 17 N 2 S Val( 2S) 1.62483 -0.66456 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34165 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05436 28 N 2 dyz Ryd( 3d) 0.00455 2.05436 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55315 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91412 ( 99.3865% of 14) Natural Rydberg Basis 0.08588 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24057 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23126 18(v) 5. CR ( 1) N 2 1.99975 -14.23126 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73201 9. RY*( 2) N 1 0.00004 1.44197 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05052 15. RY*( 8) N 1 0.00000 2.05052 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91878 18. RY*( 1) N 2 0.00653 0.73201 19. RY*( 2) N 2 0.00004 1.44197 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05052 25. RY*( 8) N 2 0.00000 2.05052 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91878 28. BD*( 1) N 1 - N 2 0.00000 0.89828 29. BD*( 2) N 1 - N 2 0.00000 0.02500 30. BD*( 3) N 1 - N 2 0.00000 0.02500 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0019 -0.0018 -0.0017 12.6174 12.6174 2457.1082 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2457.1082 Red. masses -- 14.0031 Frc consts -- 49.8106 IR Inten -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 30.55811 30.55811 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) 2.83440 Rotational constant (GHZ): 59.059315 Zero-point vibrational energy 14696.8 (Joules/Mol) 3.51261 (Kcal/Mol) Vibrational temperatures: 3535.23 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815686D+06 5.911523 13.611784 Total V=0 0.306396D+09 8.486283 19.540388 Vib (Bot) 0.266222D-02 -2.574757 -5.928596 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 0.525950D+02 1.720944 3.962620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000076647 2 7 0.000000000 0.000000000 0.000076647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076647 RMS 0.000044252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076647 RMS 0.000076647 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 1.59968 ITU= 0 Eigenvalues --- 1.59968 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08914 -0.00008 0.00000 -0.00005 -0.00005 2.08909 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.836250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|N2|SG3415|15-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||N2 optimisation||0,1|N,0.,0.,0.5527613963|N,0.,0.,-0.552761 3963||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0.000e +000|RMSF=4.425e-005|ZeroPoint=0.0055977|Thermal=0.0079582|Dipole=0.,0 .,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. |Polar=6.1379195,0.,6.1379195,0.,0.,13.3342497|PG=D*H [C*(N1.N1)]|NIma g=0||0.00004218,0.,0.00004218,0.,0.,1.59968106,-0.00004218,0.,0.,0.000 04218,0.,-0.00004218,0.,0.,0.00004218,0.,0.,-1.59968106,0.,0.,1.599681 06||0.,0.,0.00007665,0.,0.,-0.00007665|||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 15:44:24 2016.