Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6136. 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 18-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.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 0.26231 -0.72243 -0.12313 N 1.66231 -0.72243 -0.12313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 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 0.262313 -0.722432 -0.123127 2 7 0 1.662313 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.700000 2 7 0 0.000000 0.000000 -0.700000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 36.8271182 36.8271182 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.5212023007 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= 1.82D-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) = -109.394589989 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0170 ********************************************************************** 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 -- -14.49982 -14.49956 -0.96735 -0.62584 -0.41197 Alpha occ. eigenvalues -- -0.38989 -0.38989 Alpha virt. eigenvalues -- -0.12910 -0.12910 0.17697 0.60891 0.62300 Alpha virt. eigenvalues -- 0.63360 0.63360 0.68478 0.72202 0.72202 Alpha virt. eigenvalues -- 1.06898 1.40484 1.40484 1.54881 1.54881 Alpha virt. eigenvalues -- 1.79580 1.79580 2.00014 2.28926 2.28926 Alpha virt. eigenvalues -- 2.64390 3.19081 3.49792 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.49982 -14.49956 -0.96735 -0.62584 -0.41197 1 1 N 1S 0.70217 0.70217 -0.15102 -0.16259 -0.05684 2 2S 0.02392 0.02351 0.34389 0.37561 0.10620 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 -0.00088 -0.00061 -0.16517 0.13802 0.46702 6 3S 0.00181 0.00247 0.25972 0.50256 0.27590 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 0.00032 -0.00009 -0.04167 0.03048 0.22867 10 4XX -0.00543 -0.00555 -0.00996 -0.00445 0.00049 11 4YY -0.00543 -0.00555 -0.00996 -0.00445 0.00049 12 4ZZ -0.00550 -0.00523 0.01973 -0.02444 -0.03002 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 0.70217 -0.70217 -0.15102 0.16259 -0.05684 17 2S 0.02392 -0.02351 0.34389 -0.37561 0.10620 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 0.00088 -0.00061 0.16517 0.13802 -0.46702 21 3S 0.00181 -0.00247 0.25972 -0.50256 0.27590 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 -0.00032 -0.00009 0.04167 0.03048 -0.22867 25 4XX -0.00543 0.00555 -0.00996 0.00445 0.00049 26 4YY -0.00543 0.00555 -0.00996 0.00445 0.00049 27 4ZZ -0.00550 0.00523 0.01973 0.02444 -0.03002 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 -- -0.38989 -0.38989 -0.12910 -0.12910 0.17697 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09300 2 2S 0.00000 0.00000 0.00000 0.00000 0.22367 3 2PX 0.44674 0.00000 0.50955 0.00000 0.00000 4 2PY 0.00000 0.44674 0.00000 0.50955 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.49431 6 3S 0.00000 0.00000 0.00000 0.00000 1.09045 7 3PX 0.27982 0.00000 0.42173 0.00000 0.00000 8 3PY 0.00000 0.27982 0.00000 0.42173 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.03390 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00641 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00641 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02585 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02917 0.00000 0.00957 0.00000 0.00000 15 4YZ 0.00000 -0.02917 0.00000 0.00957 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09300 17 2S 0.00000 0.00000 0.00000 0.00000 -0.22367 18 2PX 0.44674 0.00000 -0.50955 0.00000 0.00000 19 2PY 0.00000 0.44674 0.00000 -0.50955 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.49431 21 3S 0.00000 0.00000 0.00000 0.00000 -1.09045 22 3PX 0.27982 0.00000 -0.42173 0.00000 0.00000 23 3PY 0.00000 0.27982 0.00000 -0.42173 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.03390 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00641 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00641 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02585 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02917 0.00000 0.00957 0.00000 0.00000 30 4YZ 0.00000 0.02917 0.00000 0.00957 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.60891 0.62300 0.63360 0.63360 0.68478 1 1 N 1S 0.01386 0.00606 0.00000 0.00000 0.02479 2 2S -0.18993 -0.84509 0.00000 0.00000 0.21229 3 2PX 0.00000 0.00000 0.00000 0.68986 0.00000 4 2PY 0.00000 0.00000 0.68986 0.00000 0.00000 5 2PZ -0.63534 -0.19179 0.00000 0.00000 -0.56641 6 3S -0.66770 1.12503 0.00000 0.00000 -0.07321 7 3PX 0.00000 0.00000 0.00000 -0.63843 0.00000 8 3PY 0.00000 0.00000 -0.63843 0.00000 0.00000 9 3PZ 1.34005 0.17035 0.00000 0.00000 0.80457 10 4XX -0.02151 -0.15169 0.00000 0.00000 -0.01314 11 4YY -0.02151 -0.15169 0.00000 0.00000 -0.01314 12 4ZZ -0.17248 -0.22491 0.00000 0.00000 0.18895 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.04348 0.00000 15 4YZ 0.00000 0.00000 -0.04348 0.00000 0.00000 16 2 N 1S -0.01386 0.00606 0.00000 0.00000 0.02479 17 2S 0.18993 -0.84509 0.00000 0.00000 0.21229 18 2PX 0.00000 0.00000 0.00000 0.68986 0.00000 19 2PY 0.00000 0.00000 0.68986 0.00000 0.00000 20 2PZ -0.63534 0.19179 0.00000 0.00000 0.56641 21 3S 0.66770 1.12503 0.00000 0.00000 -0.07321 22 3PX 0.00000 0.00000 0.00000 -0.63843 0.00000 23 3PY 0.00000 0.00000 -0.63843 0.00000 0.00000 24 3PZ 1.34005 -0.17035 0.00000 0.00000 -0.80457 25 4XX 0.02151 -0.15169 0.00000 0.00000 -0.01314 26 4YY 0.02151 -0.15169 0.00000 0.00000 -0.01314 27 4ZZ 0.17248 -0.22491 0.00000 0.00000 0.18895 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.04348 0.00000 30 4YZ 0.00000 0.00000 0.04348 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.72202 0.72202 1.06898 1.40484 1.40484 1 1 N 1S 0.00000 0.00000 -0.04661 0.00000 0.00000 2 2S 0.00000 0.00000 -1.15108 0.00000 0.00000 3 2PX -0.66700 0.00000 0.00000 0.09982 0.00000 4 2PY 0.00000 -0.66700 0.00000 0.00000 0.09982 5 2PZ 0.00000 0.00000 0.17564 0.00000 0.00000 6 3S 0.00000 0.00000 3.93460 0.00000 0.00000 7 3PX 1.04860 0.00000 0.00000 0.03309 0.00000 8 3PY 0.00000 1.04860 0.00000 0.00000 0.03309 9 3PZ 0.00000 0.00000 -1.98471 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.17952 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.17952 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.17830 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01160 0.00000 0.00000 0.62897 0.00000 15 4YZ 0.00000 0.01160 0.00000 0.00000 0.62897 16 2 N 1S 0.00000 0.00000 0.04661 0.00000 0.00000 17 2S 0.00000 0.00000 1.15108 0.00000 0.00000 18 2PX 0.66700 0.00000 0.00000 0.09982 0.00000 19 2PY 0.00000 0.66700 0.00000 0.00000 0.09982 20 2PZ 0.00000 0.00000 0.17564 0.00000 0.00000 21 3S 0.00000 0.00000 -3.93460 0.00000 0.00000 22 3PX -1.04860 0.00000 0.00000 0.03309 0.00000 23 3PY 0.00000 -1.04860 0.00000 0.00000 0.03309 24 3PZ 0.00000 0.00000 -1.98471 0.00000 0.00000 25 4XX 0.00000 0.00000 0.17952 0.00000 0.00000 26 4YY 0.00000 0.00000 0.17952 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.17830 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01160 0.00000 0.00000 -0.62897 0.00000 30 4YZ 0.00000 0.01160 0.00000 0.00000 -0.62897 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54881 1.54881 1.79580 1.79580 2.00014 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00638 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36765 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 0.37662 6 3S 0.00000 0.00000 0.00000 0.00000 0.26028 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 -0.34397 10 4XX 0.59456 0.00000 0.63189 0.00000 -0.40301 11 4YY -0.59456 0.00000 -0.63189 0.00000 -0.40301 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59673 13 4XY 0.00000 0.68653 0.00000 0.72965 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 -0.00638 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36765 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 -0.37662 21 3S 0.00000 0.00000 0.00000 0.00000 0.26028 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 0.34397 25 4XX 0.59456 0.00000 -0.63189 0.00000 -0.40301 26 4YY -0.59456 0.00000 0.63189 0.00000 -0.40301 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59673 28 4XY 0.00000 0.68653 0.00000 -0.72965 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 -- 2.28926 2.28926 2.64390 3.19081 3.49792 1 1 N 1S 0.00000 0.00000 -0.08343 -0.28687 -0.30729 2 2S 0.00000 0.00000 -0.28959 1.05267 0.87254 3 2PX 0.01069 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01069 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.35796 -0.02781 0.21716 6 3S 0.00000 0.00000 2.59855 0.93540 2.20710 7 3PX -0.32927 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.32927 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.60800 -0.05655 -0.55805 10 4XX 0.00000 0.00000 -0.58989 -0.95811 -0.99660 11 4YY 0.00000 0.00000 -0.58989 -0.95811 -0.99660 12 4ZZ 0.00000 0.00000 1.08760 -0.80494 -1.21086 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.87290 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.87290 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.08343 -0.28687 0.30729 17 2S 0.00000 0.00000 0.28959 1.05267 -0.87254 18 2PX -0.01069 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.01069 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.35796 0.02781 0.21716 21 3S 0.00000 0.00000 -2.59855 0.93540 -2.20710 22 3PX 0.32927 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.32927 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.60800 0.05655 -0.55805 25 4XX 0.00000 0.00000 0.58989 -0.95811 0.99660 26 4YY 0.00000 0.00000 0.58989 -0.95811 0.99660 27 4ZZ 0.00000 0.00000 -1.08760 -0.80494 1.21086 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.87290 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.87290 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07710 2 2S -0.17147 0.54350 3 2PX 0.00000 0.00000 0.39915 4 2PY 0.00000 0.00000 0.00000 0.39915 5 2PZ -0.05018 0.08921 0.00000 0.00000 0.52888 6 3S -0.26723 0.61497 0.00000 0.00000 0.31062 7 3PX 0.00000 0.00000 0.25001 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25001 0.00000 9 3PZ -0.02299 0.04282 0.00000 0.00000 0.23576 10 4XX -0.01102 -0.01061 0.00000 0.00000 0.00254 11 4YY -0.01102 -0.01061 0.00000 0.00000 0.00254 12 4ZZ -0.00967 -0.01167 0.00000 0.00000 -0.04129 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02606 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02606 0.00000 16 2 N 1S -0.00080 0.00677 0.00000 0.00000 0.04129 17 2S 0.00677 -0.02304 0.00000 0.00000 -0.11810 18 2PX 0.00000 0.00000 0.39915 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.39915 0.00000 20 2PZ -0.04129 0.11810 0.00000 0.00000 -0.45268 21 3S 0.05268 -0.14033 0.00000 0.00000 0.03317 22 3PX 0.00000 0.00000 0.25001 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25001 0.00000 24 3PZ 0.00292 0.00297 0.00000 0.00000 -0.21894 25 4XX 0.00167 -0.00340 0.00000 0.00000 0.00498 26 4YY 0.00167 -0.00340 0.00000 0.00000 0.00498 27 4ZZ -0.01087 0.02553 0.00000 0.00000 -0.02781 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02606 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02606 0.00000 6 7 8 9 10 6 3S 0.79230 7 3PX 0.00000 0.15659 8 3PY 0.00000 0.00000 0.15659 9 3PZ 0.13517 0.00000 0.00000 0.10991 10 4XX -0.00942 0.00000 0.00000 0.00078 0.00036 11 4YY -0.00942 0.00000 0.00000 0.00078 0.00036 12 4ZZ -0.03092 0.00000 0.00000 -0.01687 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01632 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01632 0.00000 0.00000 16 2 N 1S 0.05268 0.00000 0.00000 -0.00292 0.00167 17 2S -0.14033 0.00000 0.00000 -0.00297 -0.00340 18 2PX 0.00000 0.25001 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.25001 0.00000 0.00000 20 2PZ -0.03317 0.00000 0.00000 -0.21894 -0.00498 21 3S -0.21800 0.00000 0.00000 0.07390 -0.00042 22 3PX 0.00000 0.15659 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.15659 0.00000 0.00000 24 3PZ -0.07390 0.00000 0.00000 -0.10620 -0.00132 25 4XX -0.00042 0.00000 0.00000 0.00132 0.00016 26 4YY -0.00042 0.00000 0.00000 0.00132 0.00016 27 4ZZ 0.01825 0.00000 0.00000 -0.01389 -0.00064 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01632 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01632 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00009 0.00389 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00170 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 16 2 N 1S 0.00167 -0.01087 0.00000 0.00000 0.00000 17 2S -0.00340 0.02553 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02606 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02606 20 2PZ -0.00498 0.02781 0.00000 0.00000 0.00000 21 3S -0.00042 0.01825 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01632 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01632 24 3PZ -0.00132 0.01389 0.00000 0.00000 0.00000 25 4XX 0.00016 -0.00064 0.00000 0.00000 0.00000 26 4YY 0.00016 -0.00064 0.00000 0.00000 0.00000 27 4ZZ -0.00064 0.00139 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 -0.00170 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00170 16 17 18 19 20 16 2 N 1S 2.07710 17 2S -0.17147 0.54350 18 2PX 0.00000 0.00000 0.39915 19 2PY 0.00000 0.00000 0.00000 0.39915 20 2PZ 0.05018 -0.08921 0.00000 0.00000 0.52888 21 3S -0.26723 0.61497 0.00000 0.00000 -0.31062 22 3PX 0.00000 0.00000 0.25001 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25001 0.00000 24 3PZ 0.02299 -0.04282 0.00000 0.00000 0.23576 25 4XX -0.01102 -0.01061 0.00000 0.00000 -0.00254 26 4YY -0.01102 -0.01061 0.00000 0.00000 -0.00254 27 4ZZ -0.00967 -0.01167 0.00000 0.00000 0.04129 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02606 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02606 0.00000 21 22 23 24 25 21 3S 0.79230 22 3PX 0.00000 0.15659 23 3PY 0.00000 0.00000 0.15659 24 3PZ -0.13517 0.00000 0.00000 0.10991 25 4XX -0.00942 0.00000 0.00000 -0.00078 0.00036 26 4YY -0.00942 0.00000 0.00000 -0.00078 0.00036 27 4ZZ -0.03092 0.00000 0.00000 0.01687 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01632 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01632 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00009 0.00389 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00170 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07710 2 2S -0.03810 0.54350 3 2PX 0.00000 0.00000 0.39915 4 2PY 0.00000 0.00000 0.00000 0.39915 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52888 6 3S -0.04593 0.47691 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12983 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12983 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12243 10 4XX -0.00056 -0.00675 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00675 0.00000 0.00000 0.00000 12 4ZZ -0.00049 -0.00742 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 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00191 0.00000 0.00000 0.01590 18 2PX 0.00000 0.00000 0.01652 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01652 0.00000 20 2PZ -0.00041 0.01590 0.00000 0.00000 0.08892 21 3S 0.00215 -0.03467 0.00000 0.00000 -0.00639 22 3PX 0.00000 0.00000 0.03954 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03954 0.00000 24 3PZ 0.00028 0.00138 0.00000 0.00000 0.04755 25 4XX 0.00000 -0.00014 0.00000 0.00000 -0.00034 26 4YY 0.00000 -0.00014 0.00000 0.00000 -0.00034 27 4ZZ -0.00032 0.00652 0.00000 0.00000 0.00918 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00314 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00314 0.00000 6 7 8 9 10 6 3S 0.79230 7 3PX 0.00000 0.15659 8 3PY 0.00000 0.00000 0.15659 9 3PZ 0.00000 0.00000 0.00000 0.10991 10 4XX -0.00631 0.00000 0.00000 0.00000 0.00036 11 4YY -0.00631 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02073 0.00000 0.00000 0.00000 -0.00003 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 0.00215 0.00000 0.00000 0.00028 0.00000 17 2S -0.03467 0.00000 0.00000 0.00138 -0.00014 18 2PX 0.00000 0.03954 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03954 0.00000 0.00000 20 2PZ -0.00639 0.00000 0.00000 0.04755 -0.00034 21 3S -0.10380 0.00000 0.00000 -0.04287 -0.00009 22 3PX 0.00000 0.07456 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07456 0.00000 0.00000 24 3PZ -0.04287 0.00000 0.00000 0.02448 -0.00053 25 4XX -0.00009 0.00000 0.00000 -0.00053 0.00001 26 4YY -0.00009 0.00000 0.00000 -0.00053 0.00000 27 4ZZ 0.00614 0.00000 0.00000 0.00606 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00299 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00299 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00003 0.00389 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00170 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 16 2 N 1S 0.00000 -0.00032 0.00000 0.00000 0.00000 17 2S -0.00014 0.00652 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00314 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00314 20 2PZ -0.00034 0.00918 0.00000 0.00000 0.00000 21 3S -0.00009 0.00614 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00299 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00299 24 3PZ -0.00053 0.00606 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00065 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 0.00048 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 17 18 19 20 16 2 N 1S 2.07710 17 2S -0.03810 0.54350 18 2PX 0.00000 0.00000 0.39915 19 2PY 0.00000 0.00000 0.00000 0.39915 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52888 21 3S -0.04593 0.47691 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12983 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12983 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12243 25 4XX -0.00056 -0.00675 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00675 0.00000 0.00000 0.00000 27 4ZZ -0.00049 -0.00742 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 0.79230 22 3PX 0.00000 0.15659 23 3PY 0.00000 0.00000 0.15659 24 3PZ 0.00000 0.00000 0.00000 0.10991 25 4XX -0.00631 0.00000 0.00000 0.00000 0.00036 26 4YY -0.00631 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02073 0.00000 0.00000 0.00000 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00003 0.00389 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00170 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 Gross orbital populations: 1 1 1 N 1S 1.99321 2 2S 0.94834 3 2PX 0.58818 4 2PY 0.58818 5 2PZ 0.80538 6 3S 1.01032 7 3PX 0.40352 8 3PY 0.40352 9 3PZ 0.26817 10 4XX -0.01433 11 4YY -0.01433 12 4ZZ 0.00325 13 4XY 0.00000 14 4XZ 0.00831 15 4YZ 0.00831 16 2 N 1S 1.99321 17 2S 0.94834 18 2PX 0.58818 19 2PY 0.58818 20 2PZ 0.80538 21 3S 1.01032 22 3PX 0.40352 23 3PY 0.40352 24 3PZ 0.26817 25 4XX -0.01433 26 4YY -0.01433 27 4ZZ 0.00325 28 4XY 0.00000 29 4XZ 0.00831 30 4YZ 0.00831 Condensed to atoms (all electrons): 1 2 1 N 6.609516 0.390484 2 N 0.390484 6.609516 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): = 49.0529 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= -10.7380 YY= -10.7380 ZZ= -11.5519 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2713 YY= 0.2713 ZZ= -0.5426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0625 YYYY= -9.0625 ZZZZ= -42.6950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0208 XXZZ= -8.2593 YYZZ= -8.2593 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.852120230065D+01 E-N=-2.920100054065D+02 KE= 1.075617232960D+02 Symmetry AG KE= 5.216131422181D+01 Symmetry B1G KE= 5.213151336832D-35 Symmetry B2G KE= 2.155872235581D-34 Symmetry B3G KE= 9.164628186926D-33 Symmetry AU KE= 1.501138196098D-34 Symmetry B1U KE= 4.890460519139D+01 Symmetry B2U KE= 3.247901941412D+00 Symmetry B3U KE= 3.247901941412D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.499819 21.974289 2 (SGU)--O -14.499557 21.976717 3 (SGG)--O -0.967346 2.120027 4 (SGU)--O -0.625840 2.475586 5 (SGG)--O -0.411975 1.986341 6 (PIU)--O -0.389894 1.623951 7 (PIU)--O -0.389894 1.623951 8 (PIG)--V -0.129098 2.083346 9 (PIG)--V -0.129098 2.083346 10 (SGU)--V 0.176973 2.806043 11 (SGU)--V 0.608911 2.552725 12 (SGG)--V 0.622995 1.849983 13 (PIU)--V 0.633603 2.643925 14 (PIU)--V 0.633603 2.643925 15 (SGG)--V 0.684784 2.046851 16 (PIG)--V 0.722019 2.542260 17 (PIG)--V 0.722019 2.542260 18 (SGU)--V 1.068979 2.088873 19 (PIU)--V 1.404837 2.599965 20 (PIU)--V 1.404837 2.599965 21 (DLTG)--V 1.548812 2.671572 22 (DLTG)--V 1.548812 2.671572 23 (DLTU)--V 1.795798 2.945063 24 (DLTU)--V 1.795798 2.945063 25 (SGG)--V 2.000135 3.623719 26 (PIG)--V 2.289259 3.522424 27 (PIG)--V 2.289259 3.522424 28 (SGU)--V 2.643899 4.319587 29 (SGG)--V 3.190806 8.841654 30 (SGU)--V 3.497916 9.098445 Total kinetic energy from orbitals= 1.075617232960D+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) 1.99991 -14.38442 2 N 1 S Val( 2S) 1.80285 -0.76233 3 N 1 S Ryd( 3S) 0.00977 0.87011 4 N 1 S Ryd( 4S) 0.00000 3.28718 5 N 1 px Val( 2p) 0.99765 -0.25424 6 N 1 px Ryd( 3p) 0.00022 0.67658 7 N 1 py Val( 2p) 0.99765 -0.25424 8 N 1 py Ryd( 3p) 0.00022 0.67658 9 N 1 pz Val( 2p) 1.18317 -0.22940 10 N 1 pz Ryd( 3p) 0.00253 0.67965 11 N 1 dxy Ryd( 3d) 0.00000 1.67230 12 N 1 dxz Ryd( 3d) 0.00214 1.84302 13 N 1 dyz Ryd( 3d) 0.00214 1.84302 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67230 15 N 1 dz2 Ryd( 3d) 0.00178 2.28463 16 N 2 S Cor( 1S) 1.99991 -14.38442 17 N 2 S Val( 2S) 1.80285 -0.76233 18 N 2 S Ryd( 3S) 0.00977 0.87011 19 N 2 S Ryd( 4S) 0.00000 3.28718 20 N 2 px Val( 2p) 0.99765 -0.25424 21 N 2 px Ryd( 3p) 0.00022 0.67658 22 N 2 py Val( 2p) 0.99765 -0.25424 23 N 2 py Ryd( 3p) 0.00022 0.67658 24 N 2 pz Val( 2p) 1.18317 -0.22940 25 N 2 pz Ryd( 3p) 0.00253 0.67965 26 N 2 dxy Ryd( 3d) 0.00000 1.67230 27 N 2 dxz Ryd( 3d) 0.00214 1.84302 28 N 2 dyz Ryd( 3d) 0.00214 1.84302 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67230 30 N 2 dz2 Ryd( 3d) 0.00178 2.28463 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99991 4.98132 0.01878 7.00000 N 2 0.00000 1.99991 4.98132 0.01878 7.00000 ======================================================================= * Total * 0.00000 3.99981 9.96264 0.03755 14.00000 Natural Population -------------------------------------------------------- Core 3.99981 ( 99.9953% of 4) Valence 9.96264 ( 99.6264% of 10) Natural Minimal Basis 13.96245 ( 99.7318% of 14) Natural Rydberg Basis 0.03755 ( 0.2682% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.80)2p( 3.18)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.80)2p( 3.18)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 13.99784 0.00216 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99981 ( 99.995% of 4) Valence Lewis 9.99803 ( 99.980% of 10) ================== ============================ Total Lewis 13.99784 ( 99.985% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00216 ( 0.015% of 14) ================== ============================ Total non-Lewis 0.00216 ( 0.015% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) 0.0000 -0.4409 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 0.8910 0.0382 0.0000 0.0000 0.0000 0.0000 -0.0403 ( 50.00%) 0.7071* N 2 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) 0.0000 -0.4409 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8910 -0.0382 0.0000 0.0000 0.0000 0.0000 -0.0403 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0462 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0462 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( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.0462 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0462 0.0000 0.0000 4. (1.99991) 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. (1.99991) 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. (1.99901) LP ( 1) N 1 s( 80.52%)p 0.24( 19.48%)d 0.00( 0.01%) -0.0001 0.8970 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.4413 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0084 7. (1.99901) LP ( 1) N 2 s( 80.52%)p 0.24( 19.48%)d 0.00( 0.01%) -0.0001 0.8970 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4413 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0084 8. (0.00106) RY*( 1) N 1 s( 3.44%)p27.92( 95.93%)d 0.18( 0.63%) 0.0000 0.0241 0.1816 -0.0281 0.0000 0.0000 0.0000 0.0000 -0.0454 0.9784 0.0000 0.0000 0.0000 0.0000 0.0793 9. (0.00001) RY*( 2) N 1 s( 2.35%)p 0.35( 0.81%)d41.20( 96.84%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) N 1 s( 95.79%)p 0.04( 4.21%)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( 0.21%)d99.99( 99.79%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 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( 97.61%)p 0.00( 0.03%)d 0.02( 2.36%) 18. (0.00106) RY*( 1) N 2 s( 3.44%)p27.92( 95.93%)d 0.18( 0.63%) 0.0000 0.0241 0.1816 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0454 -0.9784 0.0000 0.0000 0.0000 0.0000 0.0793 19. (0.00001) RY*( 2) N 2 s( 2.35%)p 0.35( 0.81%)d41.20( 96.84%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) N 2 s( 95.79%)p 0.04( 4.21%)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( 0.21%)d99.99( 99.79%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 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( 97.61%)p 0.00( 0.03%)d 0.02( 2.36%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) ( 50.00%) -0.7071* N 2 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 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 1.11 15.11 0.116 5. CR ( 1) N 2 / 8. RY*( 1) N 1 1.11 15.11 0.116 6. LP ( 1) N 1 / 18. RY*( 1) N 2 1.30 1.44 0.039 7. LP ( 1) N 2 / 8. RY*( 1) N 1 1.30 1.44 0.039 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 -0.81405 2. BD ( 2) N 1 - N 2 2.00000 -0.38989 3. BD ( 3) N 1 - N 2 2.00000 -0.38989 4. CR ( 1) N 1 1.99991 -14.38456 18(v) 5. CR ( 1) N 2 1.99991 -14.38456 8(v) 6. LP ( 1) N 1 1.99901 -0.70897 18(v) 7. LP ( 1) N 2 1.99901 -0.70897 8(v) 8. RY*( 1) N 1 0.00106 0.72837 9. RY*( 2) N 1 0.00001 2.29326 10. RY*( 3) N 1 0.00000 0.67764 11. RY*( 4) N 1 0.00000 0.67764 12. RY*( 5) N 1 0.00001 0.83646 13. RY*( 6) N 1 0.00000 1.67230 14. RY*( 7) N 1 0.00000 1.84125 15. RY*( 8) N 1 0.00000 1.84125 16. RY*( 9) N 1 0.00000 1.67230 17. RY*( 10) N 1 0.00000 3.24415 18. RY*( 1) N 2 0.00106 0.72837 19. RY*( 2) N 2 0.00001 2.29326 20. RY*( 3) N 2 0.00000 0.67764 21. RY*( 4) N 2 0.00000 0.67764 22. RY*( 5) N 2 0.00001 0.83646 23. RY*( 6) N 2 0.00000 1.67230 24. RY*( 7) N 2 0.00000 1.84125 25. RY*( 8) N 2 0.00000 1.84125 26. RY*( 9) N 2 0.00000 1.67230 27. RY*( 10) N 2 0.00000 3.24415 28. BD*( 1) N 1 - N 2 0.00000 0.28749 29. BD*( 2) N 1 - N 2 0.00000 -0.11717 30. BD*( 3) N 1 - N 2 0.00000 -0.11717 ------------------------------- Total Lewis 13.99784 ( 99.9846%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00216 ( 0.0154%) ------------------------------- 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 0.327551451 0.000000000 0.000000000 2 7 -0.327551451 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.327551451 RMS 0.189111918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.327551451 RMS 0.327551451 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 0.45621 ITU= 0 Eigenvalues --- 0.45621 RFO step: Lambda=-1.71047387D-01 EMin= 4.56205418D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 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 4.45D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.32755 0.00000 -0.30000 -0.30000 2.34562 Item Value Threshold Converged? Maximum Force 0.327551 0.000450 NO RMS Force 0.327551 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.773619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.341690 -0.722432 -0.123127 2 7 0 1.582937 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.620623 2 7 0 0.000000 0.000000 -0.620623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.8497737 46.8497737 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 20.8900296373 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= 1.08D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.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) = -109.485625380 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0147 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 0.255005450 0.000000000 0.000000000 2 7 -0.255005450 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.255005450 RMS 0.147227465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.255005450 RMS 0.255005450 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= -9.10D-02 DEPred=-7.77D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.24182 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24182 RFO step: Lambda= 0.00000000D+00 EMin= 2.41820003D-01 Quartic linear search produced a step of 0.90027. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.07008093 Iteration 2 RMS(Cart)= 0.04955470 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34562 -0.25501 -0.27008 0.00000 -0.27008 2.07554 Item Value Threshold Converged? Maximum Force 0.255005 0.000450 NO RMS Force 0.255005 0.000300 NO Maximum Displacement 0.135040 0.001800 NO RMS Displacement 0.190976 0.001200 NO Predicted change in Energy=-6.005248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.413150 -0.722432 -0.123127 2 7 0 1.511477 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.549163 2 7 0 0.000000 0.000000 -0.549163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.8358062 59.8358062 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 23.6083633589 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= 6.15D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.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) = -109.523979216 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.022247150 0.000000000 0.000000000 2 7 0.022247150 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022247150 RMS 0.012844398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022247150 RMS 0.022247150 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= -3.84D-02 DEPred=-6.01D-02 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.1024D-01 Trust test= 6.39D-01 RLast= 2.70D-01 DXMaxT set to 8.10D-01 The second derivative matrix: R1 R1 1.02655 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.02655 RFO step: Lambda= 0.00000000D+00 EMin= 1.02655379D+00 Quartic linear search produced a step of -0.05107. Iteration 1 RMS(Cart)= 0.00975327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07554 0.02225 0.01379 0.00000 0.01379 2.08933 Item Value Threshold Converged? Maximum Force 0.022247 0.000450 NO RMS Force 0.022247 0.000300 NO Maximum Displacement 0.006897 0.001800 NO RMS Displacement 0.009753 0.001200 NO Predicted change in Energy=-2.092073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.409501 -0.722432 -0.123127 2 7 0 1.515126 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.552813 2 7 0 0.000000 0.000000 -0.552813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0483733 59.0483733 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 23.4525071148 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= 6.35D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.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) = -109.524128629 A.U. after 6 cycles NFock= 6 Conv=0.26D-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 0.000386151 0.000000000 0.000000000 2 7 -0.000386151 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386151 RMS 0.000222944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000386151 RMS 0.000386151 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.49D-04 DEPred=-2.09D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.3627D+00 4.1380D-02 Trust test= 7.14D-01 RLast= 1.38D-02 DXMaxT set to 8.10D-01 The second derivative matrix: R1 R1 1.64090 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.64090 RFO step: Lambda= 0.00000000D+00 EMin= 1.64090242D+00 Quartic linear search produced a step of -0.01751. Iteration 1 RMS(Cart)= 0.00017075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08933 -0.00039 -0.00024 0.00000 -0.00024 2.08909 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000386 0.000300 NO Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-4.540506D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.409565 -0.722432 -0.123127 2 7 0 1.515062 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0620248 59.0620248 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 23.4552179700 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.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) = -109.524128676 A.U. after 4 cycles NFock= 4 Conv=0.97D-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 -0.000000055 0.000000000 0.000000000 2 7 0.000000055 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000055 RMS 0.000000032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000055 RMS 0.000000055 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 DE= -4.66D-08 DEPred=-4.54D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.41D-04 DXMaxT set to 8.10D-01 The second derivative matrix: R1 R1 1.64090 ITU= 0 1 Eigenvalues --- 1.64090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.33146835D-15. DidBck=F Rises=F RFO-DIIS coefs: 0.99986 0.00014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.122557D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.409565 -0.722432 -0.123127 2 7 0 1.515062 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0620248 59.0620248 ********************************************************************** 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 -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81673 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 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 -0.22970 0.21418 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 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.22970 0.21418 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 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -- -0.46240 -0.42688 -0.02412 -0.02412 0.41366 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 0.50483 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12329 6 3S 0.00000 0.34074 0.00000 0.00000 3.85303 7 3PX 0.23422 0.00000 0.55955 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55955 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58358 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 0.01323 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12329 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85303 22 3PX 0.23422 0.00000 -0.55955 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.55955 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58358 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 0.01323 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45990 0.00000 0.00000 -0.73279 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 -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31152 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15520 0.00000 0.00000 -0.17385 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 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45990 0.00000 0.00000 -0.73279 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 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31152 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15520 0.00000 0.00000 -0.17385 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 0.78521 1.23891 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24427 -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 -0.72858 0.28307 0.00000 0.00000 6 3S 0.00000 1.24286 6.89715 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01560 -3.12455 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 -0.31293 0.01062 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 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 0.06537 0.02256 0.00000 0.00000 17 2S 0.00000 0.24427 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 -0.72858 0.28307 0.00000 0.00000 21 3S 0.00000 -1.24286 -6.89715 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01560 -3.12455 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 0.31293 -0.01062 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 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 -- 1.54800 1.54800 1.93901 1.93901 2.40434 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.26229 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26229 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 7 3PX -0.05546 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56337 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66677 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66677 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 0.59916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.26229 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26229 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 22 3PX -0.05546 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05546 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56337 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66677 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66677 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 -0.59916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59370 2.59370 2.81673 3.28940 3.58818 1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35228 2 2S 0.00000 0.00000 0.43798 1.27467 0.54797 3 2PX -0.23457 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23457 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08743 -0.13975 0.41626 6 3S 0.00000 0.00000 3.22496 0.81712 3.95507 7 3PX -0.48349 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48349 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72696 0.05301 -1.23982 10 4XX 0.00000 0.00000 -0.49823 -0.79686 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79686 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09207 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35228 17 2S 0.00000 0.00000 -0.43798 1.27467 -0.54797 18 2PX 0.23457 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23457 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08743 0.13975 0.41626 21 3S 0.00000 0.00000 -3.22496 0.81712 -3.95507 22 3PX 0.48349 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48349 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72696 -0.05301 -1.23982 25 4XX 0.00000 0.00000 0.49823 -0.79686 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79686 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09207 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856 6 3S -0.25414 0.56011 0.00000 0.00000 0.45429 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 0.08569 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08569 0.20256 0.00000 0.00000 -0.43504 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 -0.00917 0.02284 0.00000 0.00000 -0.16693 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904 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 0.87711 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 -0.04750 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 0.00917 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783 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 -0.16693 -0.00904 21 3S -0.26733 0.00000 0.00000 0.05342 -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 -0.05342 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 -0.00783 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 -0.00904 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 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45429 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 0.87711 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 -0.04750 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 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 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 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 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87711 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 0.01989 -0.00139 21 3S -0.16831 0.00000 0.00000 -0.03235 -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 -0.03235 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 -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 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 0.87711 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 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 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 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 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 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450381 0.549619 2 N 0.549619 6.450381 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): = 38.8468 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= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 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= -8.0062 YYYY= -8.0062 ZZZZ= -30.5670 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345521796998D+01 E-N=-3.026346824507D+02 KE= 1.084740735146D+02 Symmetry AG KE= 5.302688052116D+01 Symmetry B1G KE= 1.382929248868D-34 Symmetry B2G KE= 1.754833349820D-32 Symmetry B3G KE= 2.504573479406D-32 Symmetry AU KE= 4.501390430907D-34 Symmetry B1U KE= 4.865763863164D+01 Symmetry B2U KE= 3.394777180891D+00 Symmetry B3U KE= 3.394777180891D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954600 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123835 2.539923 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462400 1.697389 6 (PIU)--O -0.462400 1.697389 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024120 2.078640 9 (PIG)--V -0.024120 2.078640 10 (SGU)--V 0.413661 1.621583 11 (SGG)--V 0.591051 1.501998 12 (PIU)--V 0.605900 2.341446 13 (PIU)--V 0.605900 2.341446 14 (SGG)--V 0.640052 2.074481 15 (PIG)--V 0.751155 2.680776 16 (PIG)--V 0.751155 2.680776 17 (SGU)--V 0.785206 3.559766 18 (SGU)--V 1.238911 2.872873 19 (DLTG)--V 1.449911 2.592485 20 (DLTG)--V 1.449911 2.592485 21 (PIU)--V 1.548002 2.994397 22 (PIU)--V 1.548002 2.994397 23 (DLTU)--V 1.939014 3.095259 24 (DLTU)--V 1.939014 3.095259 25 (SGG)--V 2.404339 4.078038 26 (PIG)--V 2.593696 3.925284 27 (PIG)--V 2.593696 3.925284 28 (SGU)--V 2.816735 5.872808 29 (SGG)--V 3.289400 8.512716 30 (SGU)--V 3.588179 9.618861 Total kinetic energy from orbitals= 1.084740735146D+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 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 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) 1.34167 -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 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55319 16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 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) 1.34167 -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 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 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 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)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 -0.0675 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 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)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 -0.0675 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 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) 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( 43.70%)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( 43.70%)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 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24061 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44194 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 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91884 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44194 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 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91884 28. BD*( 1) N 1 - N 2 0.00000 0.89835 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 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-108|FOpt|RB3LYP|6-31G(d,p)|N2|AS6115|18-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||N2 optimisation||0,1|N,0.4095647143,-0.722431 66,-0.12312729|N,1.5150621457,-0.72243166,-0.12312729||Version=EM64W-G 09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=9.728e-009|RMSF=3.160e-008| Dipole=0.,0.,0.|Quadrupole=-0.772274,0.386137,0.386137,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:47:57 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.chk" --------------- N2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.4095647143,-0.72243166,-0.12312729 N,0,1.5150621457,-0.72243166,-0.12312729 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 0.409565 -0.722432 -0.123127 2 7 0 1.515062 -0.722432 -0.123127 --------------------------------------------------------------------- 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 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0620248 59.0620248 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 23.4552179700 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\1styearlab\N2.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. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -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= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42688 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78521 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59370 2.59370 Alpha virt. eigenvalues -- 2.81673 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44676 -14.44512 -1.12384 -0.55342 -0.46240 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 -0.22970 0.21418 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 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.22970 0.21418 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 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -- -0.46240 -0.42688 -0.02412 -0.02412 0.41366 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 -0.12329 6 3S 0.00000 0.34074 0.00000 0.00000 3.85303 7 3PX 0.23422 0.00000 0.00000 0.55955 0.00000 8 3PY 0.00000 0.00000 0.55955 0.00000 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58358 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 -0.12329 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85303 22 3PX 0.23422 0.00000 0.00000 -0.55955 0.00000 23 3PY 0.00000 0.00000 -0.55955 0.00000 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58358 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 -- 0.59105 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45990 0.00000 0.00000 -0.73279 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 -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31152 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 8 3PY 0.00000 -0.62768 0.00000 0.00000 1.21683 9 3PZ 0.89042 0.00000 0.00000 0.38361 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15520 0.00000 0.00000 -0.17385 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 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45990 0.00000 0.00000 -0.73279 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 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31152 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 23 3PY 0.00000 -0.62768 0.00000 0.00000 -1.21683 24 3PZ -0.89042 0.00000 0.00000 -0.38361 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 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0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 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 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 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 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450381 0.549619 2 N 0.549619 6.450381 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): = 38.8468 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= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 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= -8.0062 YYYY= -8.0062 ZZZZ= -30.5670 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345521796998D+01 E-N=-3.026346825878D+02 KE= 1.084740736159D+02 Symmetry AG KE= 5.302688056050D+01 Symmetry B1G KE= 1.382929258043D-34 Symmetry B2G KE= 1.419186852388D-32 Symmetry B3G KE= 1.310828505192D-32 Symmetry AU KE= 4.501390075184D-34 Symmetry B1U KE= 4.865763865149D+01 Symmetry B2U KE= 3.394777201947D+00 Symmetry B3U KE= 3.394777201947D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954600 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123835 2.539923 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462400 1.697389 6 (PIU)--O -0.462400 1.697389 7 (SGG)--O -0.426875 2.018917 8 (PIG)--V -0.024120 2.078640 9 (PIG)--V -0.024120 2.078640 10 (SGU)--V 0.413661 1.621582 11 (SGG)--V 0.591051 1.501998 12 (PIU)--V 0.605900 2.341446 13 (PIU)--V 0.605900 2.341446 14 (SGG)--V 0.640052 2.074481 15 (PIG)--V 0.751155 2.680776 16 (PIG)--V 0.751155 2.680776 17 (SGU)--V 0.785206 3.559766 18 (SGU)--V 1.238911 2.872873 19 (DLTG)--V 1.449911 2.592485 20 (DLTG)--V 1.449911 2.592485 21 (PIU)--V 1.548002 2.994397 22 (PIU)--V 1.548002 2.994397 23 (DLTU)--V 1.939014 3.095259 24 (DLTU)--V 1.939014 3.095259 25 (SGG)--V 2.404339 4.078038 26 (PIG)--V 2.593696 3.925284 27 (PIG)--V 2.593696 3.925284 28 (SGU)--V 2.816735 5.872808 29 (SGG)--V 3.289400 8.512716 30 (SGU)--V 3.588179 9.618861 Total kinetic energy from orbitals= 1.084740736159D+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 27.340 ******************************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 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 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) 1.34167 -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 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55319 16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91131 19 N 2 S Ryd( 4S) 0.00002 3.37467 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) 1.34167 -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 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 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 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)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 -0.0675 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 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)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 -0.0675 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 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) 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( 43.70%)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( 43.70%)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 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24061 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44194 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 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91884 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44194 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 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91884 28. BD*( 1) N 1 - N 2 0.00000 0.89835 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 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 --- -0.0015 -0.0010 -0.0010 4.5418 4.5418 2457.3314 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 -- 2457.3314 Red. masses -- 14.0031 Frc consts -- 49.8197 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 30.55671 30.55671 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) 2.83453 Rotational constant (GHZ): 59.062025 Zero-point vibrational energy 14698.1 (Joules/Mol) 3.51293 (Kcal/Mol) Vibrational temperatures: 3535.55 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518530 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536980 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 0.815209D+06 5.911269 13.611200 Total V=0 0.306382D+09 8.486263 19.540342 Vib (Bot) 0.266078D-02 -2.574991 -5.929135 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 0.525926D+02 1.720924 3.962575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000018 0.000000000 0.000000000 2 7 0.000000018 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000018 RMS 0.000000010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000018 RMS 0.000000018 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 1.59997 ITU= 0 Eigenvalues --- 1.59997 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.716225D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|N2|AS6115|18-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||N2 optimisation||0,1|N,0.4095647143,-0.72243166,-0.12312729 |N,1.5150621457,-0.72243166,-0.12312729||Version=EM64W-G09RevD.01|Stat e=1-SGG|HF=-109.5241287|RMSD=1.886e-009|RMSF=1.018e-008|ZeroPoint=0.00 55982|Thermal=0.0079588|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=13.3337661,0.,6.1378888,0.,0 .,6.1378888|PG=D*H [C*(N1.N1)]|NImag=0||1.59997173,0.,0.00000547,0.,0. ,0.00000547,-1.59997173,0.,0.,1.59997173,0.,-0.00000547,0.,0.,0.000005 47,0.,0.,-0.00000547,0.,0.,0.00000547||0.00000002,0.,0.,-0.00000002,0. ,0.|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 18 14:48:04 2016.