Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq=anharmonic 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=2,80=1/1,3; 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=4,80=1/3(2); 2/9=110/2; 99/8=1000/99; 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=4,80=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/8=1000,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.87983 0.06438 0. N -1.97183 0.06438 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.879828 0.064378 0.000000 2 7 0 -1.971828 0.064378 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.546000 2 7 0 0.000000 0.000000 -0.546000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5310951 60.5310951 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 23.7451311547 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 5.98D-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 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) (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 of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. 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) = -109.523591113 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0089 ********************************************************************** 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 -- -14.44358 -14.44173 -1.13189 -0.54971 -0.46666 Alpha occ. eigenvalues -- -0.46666 -0.42736 Alpha virt. eigenvalues -- -0.01764 -0.01764 0.41944 0.58765 0.60327 Alpha virt. eigenvalues -- 0.60327 0.64056 0.75352 0.75352 0.80251 Alpha virt. eigenvalues -- 1.25296 1.44563 1.44563 1.56010 1.56010 Alpha virt. eigenvalues -- 1.94745 1.94745 2.41532 2.60728 2.60728 Alpha virt. eigenvalues -- 2.84460 3.29224 3.59935 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44358 -14.44173 -1.13189 -0.54971 -0.46666 1 1 N 1S 0.70192 0.70212 -0.16128 -0.15189 0.00000 2 2S 0.02481 0.02470 0.33916 0.33244 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45421 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00123 -0.00231 -0.23241 0.21751 0.00000 6 3S 0.00198 0.00568 0.18772 0.53592 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23155 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00166 -0.03198 0.06423 0.00000 10 4XX -0.00571 -0.00608 -0.01382 -0.00107 0.00000 11 4YY -0.00571 -0.00608 -0.01382 -0.00107 0.00000 12 4ZZ -0.00575 -0.00405 0.02143 -0.03362 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03912 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70192 -0.70212 -0.16128 0.15189 0.00000 17 2S 0.02481 -0.02470 0.33916 -0.33244 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45421 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00123 -0.00231 0.23241 0.21751 0.00000 21 3S 0.00198 -0.00568 0.18772 -0.53592 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23155 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00166 0.03198 0.06423 0.00000 25 4XX -0.00571 0.00608 -0.01382 0.00107 0.00000 26 4YY -0.00571 0.00608 -0.01382 0.00107 0.00000 27 4ZZ -0.00575 0.00405 0.02143 0.03362 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03912 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46666 -0.42736 -0.01764 -0.01764 0.41944 1 1 N 1S 0.00000 -0.05898 0.00000 0.00000 -0.09834 2 2S 0.00000 0.10554 0.00000 0.00000 0.24430 3 2PX 0.00000 0.00000 0.50396 0.00000 0.00000 4 2PY 0.45421 0.00000 0.00000 0.50396 0.00000 5 2PZ 0.00000 0.45851 0.00000 0.00000 -0.10327 6 3S 0.00000 0.34289 0.00000 0.00000 4.03516 7 3PX 0.00000 0.00000 0.56982 0.00000 0.00000 8 3PY 0.23155 0.00000 0.00000 0.56982 0.00000 9 3PZ 0.00000 0.19306 0.00000 0.00000 -2.65890 10 4XX 0.00000 0.00276 0.00000 0.00000 0.00024 11 4YY 0.00000 0.00276 0.00000 0.00000 0.00024 12 4ZZ 0.00000 -0.02897 0.00000 0.00000 0.05040 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01337 0.00000 0.00000 15 4YZ -0.03912 0.00000 0.00000 0.01337 0.00000 16 2 N 1S 0.00000 -0.05898 0.00000 0.00000 0.09834 17 2S 0.00000 0.10554 0.00000 0.00000 -0.24430 18 2PX 0.00000 0.00000 -0.50396 0.00000 0.00000 19 2PY 0.45421 0.00000 0.00000 -0.50396 0.00000 20 2PZ 0.00000 -0.45851 0.00000 0.00000 -0.10327 21 3S 0.00000 0.34289 0.00000 0.00000 -4.03516 22 3PX 0.00000 0.00000 -0.56982 0.00000 0.00000 23 3PY 0.23155 0.00000 0.00000 -0.56982 0.00000 24 3PZ 0.00000 -0.19306 0.00000 0.00000 -2.65890 25 4XX 0.00000 0.00276 0.00000 0.00000 -0.00024 26 4YY 0.00000 0.00276 0.00000 0.00000 -0.00024 27 4ZZ 0.00000 -0.02897 0.00000 0.00000 -0.05040 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01337 0.00000 0.00000 30 4YZ 0.03912 0.00000 0.00000 0.01337 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.58765 0.60327 0.60327 0.64056 0.75352 1 1 N 1S 0.02760 0.00000 0.00000 0.01096 0.00000 2 2S 0.44424 0.00000 0.00000 -0.73999 0.00000 3 2PX 0.00000 0.62886 0.00000 0.00000 -0.68682 4 2PY 0.00000 0.00000 0.62886 0.00000 0.00000 5 2PZ -0.36476 0.00000 0.00000 -0.37076 0.00000 6 3S -0.28521 0.00000 0.00000 1.04304 0.00000 7 3PX 0.00000 -0.62707 0.00000 0.00000 1.22667 8 3PY 0.00000 0.00000 -0.62707 0.00000 0.00000 9 3PZ 0.90876 0.00000 0.00000 0.36398 0.00000 10 4XX 0.04504 0.00000 0.00000 -0.15022 0.00000 11 4YY 0.04504 0.00000 0.00000 -0.15022 0.00000 12 4ZZ 0.14781 0.00000 0.00000 -0.17942 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08372 0.00000 0.00000 -0.05113 15 4YZ 0.00000 0.00000 -0.08372 0.00000 0.00000 16 2 N 1S 0.02760 0.00000 0.00000 0.01096 0.00000 17 2S 0.44424 0.00000 0.00000 -0.73999 0.00000 18 2PX 0.00000 0.62886 0.00000 0.00000 0.68682 19 2PY 0.00000 0.00000 0.62886 0.00000 0.00000 20 2PZ 0.36476 0.00000 0.00000 0.37076 0.00000 21 3S -0.28521 0.00000 0.00000 1.04304 0.00000 22 3PX 0.00000 -0.62707 0.00000 0.00000 -1.22667 23 3PY 0.00000 0.00000 -0.62707 0.00000 0.00000 24 3PZ -0.90876 0.00000 0.00000 -0.36398 0.00000 25 4XX 0.04504 0.00000 0.00000 -0.15022 0.00000 26 4YY 0.04504 0.00000 0.00000 -0.15022 0.00000 27 4ZZ 0.14781 0.00000 0.00000 -0.17942 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08372 0.00000 0.00000 -0.05113 30 4YZ 0.00000 0.00000 0.08372 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75352 0.80251 1.25296 1.44563 1.44563 1 1 N 1S 0.00000 -0.06904 -0.01965 0.00000 0.00000 2 2S 0.00000 -0.26804 -1.27154 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68682 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72242 0.29232 0.00000 0.00000 6 3S 0.00000 1.53751 7.07368 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.22667 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.13508 -3.18387 0.00000 0.00000 10 4XX 0.00000 -0.01550 -0.23575 0.00000 0.56324 11 4YY 0.00000 -0.01550 -0.23575 0.00000 -0.56324 12 4ZZ 0.00000 -0.31788 0.03130 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65037 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05113 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06904 0.01965 0.00000 0.00000 17 2S 0.00000 0.26804 1.27154 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68682 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72242 0.29232 0.00000 0.00000 21 3S 0.00000 -1.53751 -7.07368 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.22667 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.13508 -3.18387 0.00000 0.00000 25 4XX 0.00000 0.01550 0.23575 0.00000 0.56324 26 4YY 0.00000 0.01550 0.23575 0.00000 -0.56324 27 4ZZ 0.00000 0.31788 -0.03130 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65037 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.05113 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.56010 1.56010 1.94745 1.94745 2.41532 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.13222 2 2S 0.00000 0.00000 0.00000 0.00000 0.34522 3 2PX 0.00000 0.26923 0.00000 0.00000 0.00000 4 2PY 0.26923 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33082 6 3S 0.00000 0.00000 0.00000 0.00000 -0.53933 7 3PX 0.00000 -0.05910 0.00000 0.00000 0.00000 8 3PY -0.05910 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57521 10 4XX 0.00000 0.00000 0.00000 0.67711 0.67771 11 4YY 0.00000 0.00000 0.00000 -0.67711 0.67771 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55919 13 4XY 0.00000 0.00000 0.78186 0.00000 0.00000 14 4XZ 0.00000 0.59926 0.00000 0.00000 0.00000 15 4YZ 0.59926 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.13222 17 2S 0.00000 0.00000 0.00000 0.00000 0.34522 18 2PX 0.00000 0.26923 0.00000 0.00000 0.00000 19 2PY 0.26923 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33082 21 3S 0.00000 0.00000 0.00000 0.00000 -0.53933 22 3PX 0.00000 -0.05910 0.00000 0.00000 0.00000 23 3PY -0.05910 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.57521 25 4XX 0.00000 0.00000 0.00000 -0.67711 0.67771 26 4YY 0.00000 0.00000 0.00000 0.67711 0.67771 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55919 28 4XY 0.00000 0.00000 -0.78186 0.00000 0.00000 29 4XZ 0.00000 -0.59926 0.00000 0.00000 0.00000 30 4YZ -0.59926 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.60728 2.60728 2.84460 3.29224 3.59935 1 1 N 1S 0.00000 0.00000 0.00606 -0.24128 -0.35573 2 2S 0.00000 0.00000 0.50362 1.29222 0.52586 3 2PX 0.00000 -0.25420 0.00000 0.00000 0.00000 4 2PY -0.25420 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.12677 -0.14168 0.42791 6 3S 0.00000 0.00000 3.25169 0.80834 4.07088 7 3PX 0.00000 -0.49247 0.00000 0.00000 0.00000 8 3PY -0.49247 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72108 0.06258 -1.27711 10 4XX 0.00000 0.00000 -0.50137 -0.78565 -1.08321 11 4YY 0.00000 0.00000 -0.50137 -0.78565 -1.08321 12 4ZZ 0.00000 0.00000 1.34462 -1.11306 -1.19620 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.12282 0.00000 0.00000 0.00000 15 4YZ 1.12282 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00606 -0.24128 0.35573 17 2S 0.00000 0.00000 -0.50362 1.29222 -0.52586 18 2PX 0.00000 0.25420 0.00000 0.00000 0.00000 19 2PY 0.25420 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.12677 0.14168 0.42791 21 3S 0.00000 0.00000 -3.25169 0.80834 -4.07088 22 3PX 0.00000 0.49247 0.00000 0.00000 0.00000 23 3PY 0.49247 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72108 -0.06258 -1.27711 25 4XX 0.00000 0.00000 0.50137 -0.78565 1.08321 26 4YY 0.00000 0.00000 0.50137 -0.78565 1.08321 27 4ZZ 0.00000 0.00000 -1.34462 -1.11306 1.19620 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.12282 0.00000 0.00000 0.00000 30 4YZ 1.12282 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07644 2 2S -0.15332 0.47582 3 2PX 0.00000 0.00000 0.41262 4 2PY 0.00000 0.00000 0.00000 0.41262 5 2PZ -0.05016 0.08358 0.00000 0.00000 0.62313 6 3S -0.25304 0.55641 0.00000 0.00000 0.46029 7 3PX 0.00000 0.00000 0.21035 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21035 0.00000 9 3PZ -0.03369 0.06170 0.00000 0.00000 0.21985 10 4XX -0.01209 -0.01009 0.00000 0.00000 0.00853 11 4YY -0.01209 -0.01009 0.00000 0.00000 0.00853 12 4ZZ -0.00704 -0.01442 0.00000 0.00000 -0.05112 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03554 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03554 0.00000 16 2 N 1S 0.01229 -0.02071 0.00000 0.00000 0.08847 17 2S -0.02071 0.03131 0.00000 0.00000 -0.20543 18 2PX 0.00000 0.00000 0.41262 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41262 0.00000 20 2PZ -0.08847 0.20543 0.00000 0.00000 -0.43387 21 3S 0.05661 -0.15679 0.00000 0.00000 -0.00593 22 3PX 0.00000 0.00000 0.21035 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21035 0.00000 24 3PZ -0.00999 0.02354 0.00000 0.00000 -0.16395 25 4XX 0.00433 -0.00806 0.00000 0.00000 0.00941 26 4YY 0.00433 -0.00806 0.00000 0.00000 0.00941 27 4ZZ -0.01610 0.03069 0.00000 0.00000 -0.02191 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03554 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03554 0.00000 6 7 8 9 10 6 3S 0.88011 7 3PX 0.00000 0.10723 8 3PY 0.00000 0.00000 0.10723 9 3PZ 0.18921 0.00000 0.00000 0.08484 10 4XX -0.00454 0.00000 0.00000 0.00183 0.00054 11 4YY -0.00454 0.00000 0.00000 0.00183 0.00054 12 4ZZ -0.04793 0.00000 0.00000 -0.01687 -0.00057 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01812 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01812 0.00000 0.00000 16 2 N 1S 0.05661 0.00000 0.00000 0.00999 0.00433 17 2S -0.15679 0.00000 0.00000 -0.02354 -0.00806 18 2PX 0.00000 0.21035 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21035 0.00000 0.00000 20 2PZ 0.00593 0.00000 0.00000 -0.16395 -0.00941 21 3S -0.26885 0.00000 0.00000 0.05156 -0.00210 22 3PX 0.00000 0.10723 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10723 0.00000 0.00000 24 3PZ -0.05156 0.00000 0.00000 -0.06833 -0.00206 25 4XX -0.00210 0.00000 0.00000 0.00206 0.00039 26 4YY -0.00210 0.00000 0.00000 0.00206 0.00039 27 4ZZ 0.02424 0.00000 0.00000 -0.00826 -0.00081 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01812 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01812 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00057 0.00496 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00306 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 16 2 N 1S 0.00433 -0.01610 0.00000 0.00000 0.00000 17 2S -0.00806 0.03069 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03554 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03554 20 2PZ -0.00941 0.02191 0.00000 0.00000 0.00000 21 3S -0.00210 0.02424 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01812 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01812 24 3PZ -0.00206 0.00826 0.00000 0.00000 0.00000 25 4XX 0.00039 -0.00081 0.00000 0.00000 0.00000 26 4YY 0.00039 -0.00081 0.00000 0.00000 0.00000 27 4ZZ -0.00081 0.00037 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 -0.00306 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00306 16 17 18 19 20 16 2 N 1S 2.07644 17 2S -0.15332 0.47582 18 2PX 0.00000 0.00000 0.41262 19 2PY 0.00000 0.00000 0.00000 0.41262 20 2PZ 0.05016 -0.08358 0.00000 0.00000 0.62313 21 3S -0.25304 0.55641 0.00000 0.00000 -0.46029 22 3PX 0.00000 0.00000 0.21035 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21035 0.00000 24 3PZ 0.03369 -0.06170 0.00000 0.00000 0.21985 25 4XX -0.01209 -0.01009 0.00000 0.00000 -0.00853 26 4YY -0.01209 -0.01009 0.00000 0.00000 -0.00853 27 4ZZ -0.00704 -0.01442 0.00000 0.00000 0.05112 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03554 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03554 0.00000 21 22 23 24 25 21 3S 0.88011 22 3PX 0.00000 0.10723 23 3PY 0.00000 0.00000 0.10723 24 3PZ -0.18921 0.00000 0.00000 0.08484 25 4XX -0.00454 0.00000 0.00000 -0.00183 0.00054 26 4YY -0.00454 0.00000 0.00000 -0.00183 0.00054 27 4ZZ -0.04793 0.00000 0.00000 0.01687 -0.00057 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01812 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01812 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00054 27 4ZZ -0.00057 0.00496 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00306 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07644 2 2S -0.03407 0.47582 3 2PX 0.00000 0.00000 0.41262 4 2PY 0.00000 0.00000 0.00000 0.41262 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62313 6 3S -0.04349 0.43150 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10923 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10923 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11417 10 4XX -0.00061 -0.00642 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00642 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00917 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 -0.00051 0.00000 0.00000 -0.00455 17 2S -0.00051 0.00711 0.00000 0.00000 0.06273 18 2PX 0.00000 0.00000 0.05381 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05381 0.00000 20 2PZ -0.00455 0.06273 0.00000 0.00000 0.15010 21 3S 0.00406 -0.06067 0.00000 0.00000 0.00142 22 3PX 0.00000 0.00000 0.05296 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05296 0.00000 24 3PZ -0.00132 0.01335 0.00000 0.00000 0.01841 25 4XX 0.00001 -0.00100 0.00000 0.00000 -0.00149 26 4YY 0.00001 -0.00100 0.00000 0.00000 -0.00149 27 4ZZ -0.00202 0.01463 0.00000 0.00000 0.00961 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01053 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01053 0.00000 6 7 8 9 10 6 3S 0.88011 7 3PX 0.00000 0.10723 8 3PY 0.00000 0.00000 0.10723 9 3PZ 0.00000 0.00000 0.00000 0.08484 10 4XX -0.00304 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00304 0.00000 0.00000 0.00000 0.00018 12 4ZZ -0.03213 0.00000 0.00000 0.00000 -0.00019 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 0.00406 0.00000 0.00000 -0.00132 0.00001 17 2S -0.06067 0.00000 0.00000 0.01335 -0.00100 18 2PX 0.00000 0.05296 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05296 0.00000 0.00000 20 2PZ 0.00142 0.00000 0.00000 0.01841 -0.00149 21 3S -0.17117 0.00000 0.00000 -0.03120 -0.00069 22 3PX 0.00000 0.06828 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06828 0.00000 0.00000 24 3PZ -0.03120 0.00000 0.00000 -0.00422 -0.00102 25 4XX -0.00069 0.00000 0.00000 -0.00102 0.00007 26 4YY -0.00069 0.00000 0.00000 -0.00102 0.00002 27 4ZZ 0.01097 0.00000 0.00000 0.00345 -0.00022 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00410 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00410 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00019 0.00496 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00306 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 16 2 N 1S 0.00001 -0.00202 0.00000 0.00000 0.00000 17 2S -0.00100 0.01463 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01053 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01053 20 2PZ -0.00149 0.00961 0.00000 0.00000 0.00000 21 3S -0.00069 0.01097 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00410 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00410 24 3PZ -0.00102 0.00345 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00022 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00022 0.00000 0.00000 0.00000 27 4ZZ -0.00022 0.00017 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 0.00134 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 17 18 19 20 16 2 N 1S 2.07644 17 2S -0.03407 0.47582 18 2PX 0.00000 0.00000 0.41262 19 2PY 0.00000 0.00000 0.00000 0.41262 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62313 21 3S -0.04349 0.43150 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10923 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10923 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11417 25 4XX -0.00061 -0.00642 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00642 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00917 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 0.88011 22 3PX 0.00000 0.10723 23 3PY 0.00000 0.00000 0.10723 24 3PZ 0.00000 0.00000 0.00000 0.08484 25 4XX -0.00304 0.00000 0.00000 0.00000 0.00054 26 4YY -0.00304 0.00000 0.00000 0.00000 0.00018 27 4ZZ -0.03213 0.00000 0.00000 0.00000 -0.00019 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 0.00054 27 4ZZ -0.00019 0.00496 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00306 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00306 Gross orbital populations: 1 1 1 N 1S 1.99300 2 2S 0.88591 3 2PX 0.63916 4 2PY 0.63916 5 2PZ 0.97205 6 3S 0.98195 7 3PX 0.34180 8 3PY 0.34180 9 3PZ 0.19546 10 4XX -0.01384 11 4YY -0.01384 12 4ZZ -0.00068 13 4XY 0.00000 14 4XZ 0.01904 15 4YZ 0.01904 16 2 N 1S 1.99300 17 2S 0.88591 18 2PX 0.63916 19 2PY 0.63916 20 2PZ 0.97205 21 3S 0.98195 22 3PX 0.34180 23 3PY 0.34180 24 3PZ 0.19546 25 4XX -0.01384 26 4YY -0.01384 27 4ZZ -0.00068 28 4XY 0.00000 29 4XZ 0.01904 30 4YZ 0.01904 Condensed to atoms (all electrons): 1 2 1 N 6.441395 0.558605 2 N 0.558605 6.441395 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): = 38.4063 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= -10.0083 YY= -10.0083 ZZ= -11.5945 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5287 YY= 0.5287 ZZ= -1.0574 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= -7.9431 YYYY= -7.9431 ZZZZ= -30.0549 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6477 XXZZ= -5.9760 YYZZ= -5.9760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.374513115468D+01 E-N=-3.032701054496D+02 KE= 1.085535733316D+02 Symmetry AG KE= 5.308977226544D+01 Symmetry B1G KE= 1.437057820275D-34 Symmetry B2G KE= 9.296685881737D-33 Symmetry B3G KE= 6.584916271981D-33 Symmetry AU KE= 4.720657527818D-34 Symmetry B1U KE= 4.864711591676D+01 Symmetry B2U KE= 3.408342574691D+00 Symmetry B3U KE= 3.408342574691D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.443582 21.952291 2 (SGU)--O -14.441734 21.971037 3 (SGG)--O -1.131888 2.574633 4 (SGU)--O -0.549712 2.352520 5 (PIU)--O -0.466660 1.704171 6 (PIU)--O -0.466660 1.704171 7 (SGG)--O -0.427362 2.017962 8 (PIG)--V -0.017642 2.074179 9 (PIG)--V -0.017642 2.074179 10 (SGU)--V 0.419438 1.574694 11 (SGG)--V 0.587647 1.495003 12 (PIU)--V 0.603267 2.323276 13 (PIU)--V 0.603267 2.323276 14 (SGG)--V 0.640559 2.067598 15 (PIG)--V 0.753522 2.692053 16 (PIG)--V 0.753522 2.692053 17 (SGU)--V 0.802510 3.545316 18 (SGU)--V 1.252963 2.949298 19 (DLTG)--V 1.445627 2.590109 20 (DLTG)--V 1.445627 2.590109 21 (PIU)--V 1.560104 3.017550 22 (PIU)--V 1.560104 3.017550 23 (DLTU)--V 1.947452 3.103336 24 (DLTU)--V 1.947452 3.103336 25 (SGG)--V 2.415317 4.116834 26 (PIG)--V 2.607278 3.951585 27 (PIG)--V 2.607278 3.951585 28 (SGU)--V 2.844597 6.006739 29 (SGG)--V 3.292240 8.444444 30 (SGU)--V 3.599352 9.668341 Total kinetic energy from orbitals= 1.085535733316D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99974 -14.21927 2 N 1 S Val( 2S) 1.61580 -0.65780 3 N 1 S Ryd( 3S) 0.02263 0.91581 4 N 1 S Ryd( 4S) 0.00002 3.37888 5 N 1 px Val( 2p) 0.99531 -0.21903 6 N 1 px Ryd( 3p) 0.00003 0.67258 7 N 1 py Val( 2p) 0.99531 -0.21903 8 N 1 py Ryd( 3p) 0.00003 0.67258 9 N 1 pz Val( 2p) 1.34953 -0.18298 10 N 1 pz Ryd( 3p) 0.00696 0.62426 11 N 1 dxy Ryd( 3d) 0.00000 1.69654 12 N 1 dxz Ryd( 3d) 0.00467 2.06639 13 N 1 dyz Ryd( 3d) 0.00467 2.06639 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69654 15 N 1 dz2 Ryd( 3d) 0.00531 2.57126 16 N 2 S Cor( 1S) 1.99974 -14.21927 17 N 2 S Val( 2S) 1.61580 -0.65780 18 N 2 S Ryd( 3S) 0.02263 0.91581 19 N 2 S Ryd( 4S) 0.00002 3.37888 20 N 2 px Val( 2p) 0.99531 -0.21903 21 N 2 px Ryd( 3p) 0.00003 0.67258 22 N 2 py Val( 2p) 0.99531 -0.21903 23 N 2 py Ryd( 3p) 0.00003 0.67258 24 N 2 pz Val( 2p) 1.34953 -0.18298 25 N 2 pz Ryd( 3p) 0.00696 0.62426 26 N 2 dxy Ryd( 3d) 0.00000 1.69654 27 N 2 dxz Ryd( 3d) 0.00467 2.06639 28 N 2 dyz Ryd( 3d) 0.00467 2.06639 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69654 30 N 2 dz2 Ryd( 3d) 0.00531 2.57126 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99974 4.95595 0.04431 7.00000 N 2 0.00000 1.99974 4.95595 0.04431 7.00000 ======================================================================= * Total * 0.00000 3.99948 9.91189 0.08862 14.00000 Natural Population -------------------------------------------------------- Core 3.99948 ( 99.9871% of 4) Valence 9.91189 ( 99.1189% of 10) Natural Minimal Basis 13.91138 ( 99.3670% of 14) Natural Rydberg Basis 0.08862 ( 0.6330% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.34)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 13.98589 0.01411 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99948 ( 99.987% of 4) Valence Lewis 9.98641 ( 99.864% of 10) ================== ============================ Total Lewis 13.98589 ( 99.899% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01411 ( 0.101% of 14) ================== ============================ Total non-Lewis 0.01411 ( 0.101% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%) 0.0000 -0.6095 0.1220 -0.0016 0.0000 0.0000 0.0000 0.0000 0.7791 -0.0501 0.0000 0.0000 0.0000 0.0000 -0.0635 ( 50.00%) 0.7071* N 2 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%) 0.0000 -0.6095 0.1220 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7791 0.0501 0.0000 0.0000 0.0000 0.0000 -0.0635 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9977 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0683 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.9977 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0683 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( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0683 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.0052 0.0000 0.0000 0.0000 0.0000 0.0683 0.0000 0.0000 4. (1.99974) 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. (1.99974) 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. (1.99320) LP ( 1) N 1 s( 62.65%)p 0.60( 37.30%)d 0.00( 0.05%) -0.0003 0.7901 0.0470 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6103 0.0231 0.0000 0.0000 0.0000 0.0000 -0.0234 7. (1.99320) LP ( 1) N 2 s( 62.65%)p 0.60( 37.30%)d 0.00( 0.05%) -0.0003 0.7901 0.0470 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6103 -0.0231 0.0000 0.0000 0.0000 0.0000 -0.0234 8. (0.00701) RY*( 1) N 1 s( 48.10%)p 1.03( 49.51%)d 0.05( 2.39%) 0.0000 0.0637 0.6885 0.0534 0.0000 0.0000 0.0000 0.0000 -0.1151 -0.6942 0.0000 0.0000 0.0000 0.0000 -0.1546 9. (0.00004) RY*( 2) N 1 s( 43.19%)p 0.68( 29.47%)d 0.63( 27.33%) 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( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 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( 0.47%)d99.99( 99.53%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 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( 7.48%)p 3.04( 22.73%)d 9.34( 69.80%) 18. (0.00701) RY*( 1) N 2 s( 48.10%)p 1.03( 49.51%)d 0.05( 2.39%) 0.0000 0.0637 0.6885 0.0534 0.0000 0.0000 0.0000 0.0000 0.1151 0.6942 0.0000 0.0000 0.0000 0.0000 -0.1546 19. (0.00004) RY*( 2) N 2 s( 43.19%)p 0.68( 29.47%)d 0.63( 27.33%) 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( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 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( 0.47%)d99.99( 99.53%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 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( 7.48%)p 3.04( 22.73%)d 9.34( 69.80%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%) ( 50.00%) -0.7071* N 2 s( 38.64%)p 1.58( 60.96%)d 0.01( 0.40%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.47%) 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 0.54 2.00 0.030 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.54 2.00 0.030 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.17 14.96 0.223 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.17 14.96 0.223 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.94 1.38 0.093 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.94 1.38 0.093 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 -1.26507 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46666 3. BD ( 3) N 1 - N 2 2.00000 -0.46666 4. CR ( 1) N 1 1.99974 -14.22001 18(v) 5. CR ( 1) N 2 1.99974 -14.22001 8(v) 6. LP ( 1) N 1 1.99320 -0.63649 18(v) 7. LP ( 1) N 2 1.99320 -0.63649 8(v) 8. RY*( 1) N 1 0.00701 0.73966 9. RY*( 2) N 1 0.00004 1.42903 10. RY*( 3) N 1 0.00000 0.67344 11. RY*( 4) N 1 0.00000 0.67344 12. RY*( 5) N 1 0.00000 3.33328 13. RY*( 6) N 1 0.00000 1.69654 14. RY*( 7) N 1 0.00000 2.06236 15. RY*( 8) N 1 0.00000 2.06236 16. RY*( 9) N 1 0.00000 1.69654 17. RY*( 10) N 1 0.00000 1.94741 18. RY*( 1) N 2 0.00701 0.73966 19. RY*( 2) N 2 0.00004 1.42903 20. RY*( 3) N 2 0.00000 0.67344 21. RY*( 4) N 2 0.00000 0.67344 22. RY*( 5) N 2 0.00000 3.33328 23. RY*( 6) N 2 0.00000 1.69654 24. RY*( 7) N 2 0.00000 2.06236 25. RY*( 8) N 2 0.00000 2.06236 26. RY*( 9) N 2 0.00000 1.69654 27. RY*( 10) N 2 0.00000 1.94741 28. BD*( 1) N 1 - N 2 0.00000 0.93966 29. BD*( 2) N 1 - N 2 0.00000 0.03491 30. BD*( 3) N 1 - N 2 0.00000 0.03491 ------------------------------- Total Lewis 13.98589 ( 99.8992%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01411 ( 0.1008%) ------------------------------- 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 0.042835196 0.000000000 0.000000000 2 7 -0.042835196 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042835196 RMS 0.024730912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042835196 RMS 0.042835196 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.85037 ITU= 0 Eigenvalues --- 1.85037 RFO step: Lambda=-9.91083226D-04 EMin= 1.85037111D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.08D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 0.04284 0.00000 0.02314 0.02314 2.08672 Item Value Threshold Converged? Maximum Force 0.042835 0.000450 NO RMS Force 0.042835 0.000300 NO Maximum Displacement 0.011569 0.001800 NO RMS Displacement 0.016360 0.001200 NO Predicted change in Energy=-4.958069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.873706 0.064378 0.000000 2 7 0 -1.977950 0.064378 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552122 2 7 0 0.000000 0.000000 -0.552122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.1962227 59.1962227 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 23.4818497628 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= 6.31D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.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=995061. 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) = -109.524124171 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0096 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 0.003807942 0.000000000 0.000000000 2 7 -0.003807942 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807942 RMS 0.002198516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003807942 RMS 0.003807942 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= -5.33D-04 DEPred=-4.96D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9411D-02 Trust test= 1.08D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.68678 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.68678 RFO step: Lambda= 0.00000000D+00 EMin= 1.68678070D+00 Quartic linear search produced a step of 0.10243. Iteration 1 RMS(Cart)= 0.00167584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.26D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08672 0.00381 0.00237 0.00000 0.00237 2.08909 Item Value Threshold Converged? Maximum Force 0.003808 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-4.287585D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.873079 0.064378 0.000000 2 7 0 -1.978577 0.064378 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0619871 59.0619871 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 23.4552104709 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.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=995061. 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 6 cycles NFock= 6 Conv=0.44D-09 -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 -0.000001043 0.000000000 0.000000000 2 7 0.000001043 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001043 RMS 0.000001043 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.50D-06 DEPred=-4.29D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-03 DXNew= 5.0454D-01 7.1100D-03 Trust test= 1.05D+00 RLast= 2.37D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.60717 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.60717 RFO step: Lambda= 0.00000000D+00 EMin= 1.60717128D+00 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-23 for atom 2. 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.383593D-13 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 -0.873079 0.064378 0.000000 2 7 0 -1.978577 0.064378 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0619871 59.0619871 ********************************************************************** 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 -1.12383 -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 -1.12383 -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 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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= 2.345521047086D+01 E-N=-3.026346661285D+02 KE= 1.084740715702D+02 Symmetry AG KE= 5.302687893950D+01 Symmetry B1G KE= 1.382927853782D-34 Symmetry B2G KE= 3.116686107903D-32 Symmetry B3G KE= 1.681862632791D-32 Symmetry AU KE= 4.501384544792D-34 Symmetry B1U KE= 4.865763892400D+01 Symmetry B2U KE= 3.394776853356D+00 Symmetry B3U KE= 3.394776853356D+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 2.539922 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462400 1.697388 6 (PIU)--O -0.462400 1.697388 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 1.621584 11 (SGG)--V 0.591052 1.501998 12 (PIU)--V 0.605900 2.341447 13 (PIU)--V 0.605900 2.341447 14 (SGG)--V 0.640052 2.074481 15 (PIG)--V 0.751154 2.680776 16 (PIG)--V 0.751154 2.680776 17 (SGU)--V 0.785206 3.559766 18 (SGU)--V 1.238910 2.872871 19 (DLTG)--V 1.449911 2.592486 20 (DLTG)--V 1.449911 2.592486 21 (PIU)--V 1.548001 2.994396 22 (PIU)--V 1.548001 2.994396 23 (DLTU)--V 1.939014 3.095258 24 (DLTU)--V 1.939014 3.095258 25 (SGG)--V 2.404338 4.078037 26 (PIG)--V 2.593695 3.925283 27 (PIG)--V 2.593695 3.925283 28 (SGU)--V 2.816734 5.872804 29 (SGG)--V 3.289400 8.512718 30 (SGU)--V 3.588178 9.618859 Total kinetic energy from orbitals= 1.084740715702D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -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-SKCH-135-021|FOpt|RB3LYP|6-31G(d,p)|N2|YH13018|2 1-Feb-2019|0||# opt freq=anharmonic b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo)||Title Card Required||0,1|N,-0 .8730794175,0.06437768,0.|N,-1.9785772025,0.06437768,0.||Version=EM64W -G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=4.414e-010|RMSF=6.021e-00 7|Dipole=0.,0.,0.|Quadrupole=-0.7722738,0.3861369,0.3861369,0.,0.,0.|P G=D*H [C*(N1.N1)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 13:47:46 2019. 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=21,40=1,80=1/1,6,3; 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=101,69=2/1; 5/5=2,96=-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=1,60=-2/2; 6/7=3,28=1,40=1/1,7; 7/10=1,25=1,71=2/1,2,3,16; 1/38=20,80=1/6(3); 7/8=1,25=2,44=-1,71=2/16,17; 1/10=4,30=1,38=20,80=1/3; 99/8=1000/99; 3/5=1,6=6,7=101,11=2,14=-2,16=1,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,96=-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=1,60=-2/2; 6/7=3,28=1,40=1/1,7; 7/7=1,10=1,25=1,71=1/1,2,3,16; 1/38=20,80=1/6(-8); 7/8=1,25=2,44=-1,71=1/16,17; 1/10=4,30=1,38=20,80=1/3; 99/8=1000/99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.8730794175,0.06437768,0. N,0,-1.9785772025,0.06437768,0. Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. 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 -0.873079 0.064378 0.000000 2 7 0 -1.978577 0.064378 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552749 2 7 0 0.000000 0.000000 -0.552749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0619871 59.0619871 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 23.4552104709 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.34D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.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=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128676 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=972459. 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= 1.84D-10 6.59D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.36D-13 3.12D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44676 -14.44512 -1.12383 -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 -1.12383 -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 -2.58357 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 -2.58357 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 -0.68548 4 2PY 0.00000 0.63285 0.00000 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 0.00000 -0.62768 0.00000 1.21683 8 3PY 0.00000 -0.62768 0.00000 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 0.00000 -0.08311 0.00000 -0.04693 15 4YZ 0.00000 -0.08311 0.00000 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 0.00000 0.63285 0.00000 0.68548 19 2PY 0.00000 0.63285 0.00000 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 0.00000 -0.62768 0.00000 -1.21683 23 3PY 0.00000 -0.62768 0.00000 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 0.00000 0.08311 0.00000 -0.04693 30 4YZ 0.00000 0.08311 0.00000 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 -0.24426 -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 0.28306 0.00000 0.00000 6 3S 0.00000 1.24285 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 0.24426 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 0.28306 0.00000 0.00000 21 3S 0.00000 -1.24285 -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 0.00000 0.26229 0.00000 0.00000 0.00000 4 2PY 0.26229 0.00000 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 0.00000 -0.05546 0.00000 0.00000 0.00000 8 3PY -0.05546 0.00000 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 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12548 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 19 2PY 0.26229 0.00000 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 0.00000 -0.05546 0.00000 0.00000 0.00000 23 3PY -0.05546 0.00000 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 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59370 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 0.43797 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 -0.48348 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48348 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 -0.43797 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 0.48348 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48348 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 -0.26732 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 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= 2.345521047086D+01 E-N=-3.026346661285D+02 KE= 1.084740715702D+02 Symmetry AG KE= 5.302687893950D+01 Symmetry B1G KE= 1.382927853782D-34 Symmetry B2G KE= 3.199698686000D-32 Symmetry B3G KE= 3.594786004530D-32 Symmetry AU KE= 4.501384544792D-34 Symmetry B1U KE= 4.865763892400D+01 Symmetry B2U KE= 3.394776853356D+00 Symmetry B3U KE= 3.394776853356D+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 2.539922 4 (SGU)--O -0.553422 2.357952 5 (PIU)--O -0.462400 1.697388 6 (PIU)--O -0.462400 1.697388 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 1.621584 11 (SGG)--V 0.591052 1.501998 12 (PIU)--V 0.605900 2.341447 13 (PIU)--V 0.605900 2.341447 14 (SGG)--V 0.640052 2.074481 15 (PIG)--V 0.751154 2.680776 16 (PIG)--V 0.751154 2.680776 17 (SGU)--V 0.785206 3.559766 18 (SGU)--V 1.238910 2.872871 19 (DLTG)--V 1.449911 2.592486 20 (DLTG)--V 1.449911 2.592486 21 (PIU)--V 1.548001 2.994396 22 (PIU)--V 1.548001 2.994396 23 (DLTU)--V 1.939014 3.095258 24 (DLTU)--V 1.939014 3.095258 25 (SGG)--V 2.404338 4.078037 26 (PIG)--V 2.593695 3.925283 27 (PIG)--V 2.593695 3.925283 28 (SGU)--V 2.816734 5.872804 29 (SGG)--V 3.289400 8.512718 30 (SGU)--V 3.588178 9.618859 Total kinetic energy from orbitals= 1.084740715702D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -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 --- -0.0016 -0.0016 -0.0010 4.6468 4.6468 2457.3273 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 -- 2457.3273 Red. masses -- 14.0031 Frc consts -- 49.8195 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 30.55673 30.55673 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) 2.83452 Rotational constant (GHZ): 59.061987 Zero-point vibrational energy 14698.1 (Joules/Mol) 3.51293 (Kcal/Mol) Vibrational temperatures: 3535.54 (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 0.815218D+06 5.911274 13.611210 Total V=0 0.306382D+09 8.486263 19.540342 Vib (Bot) 0.266081D-02 -2.574986 -5.929125 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 1.720925 3.962575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001043 0.000000000 0.000000000 2 7 0.000001043 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 1 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.3753001957 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.56D-03 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992329. 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) = -109.524088232 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0099 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 canonical form, NReq=969599. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.41D+01 2.35D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 9.16D+00 1.66D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.91D-02 8.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 1.65D-04 5.40D-03. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 2.63D-07 2.06D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.91D-10 6.70D-06. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 5.65D-13 3.21D-07. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 8.56 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. ********************************************************************** Alpha occ. eigenvalues -- -14.44765 -14.44605 -1.12159 -0.55445 -0.46123 Alpha occ. eigenvalues -- -0.46123 -0.42674 Alpha virt. eigenvalues -- -0.02590 -0.02590 0.41195 0.59201 0.60662 Alpha virt. eigenvalues -- 0.60662 0.63991 0.75051 0.75051 0.78045 Alpha virt. eigenvalues -- 1.23514 1.45112 1.45112 1.54470 1.54470 Alpha virt. eigenvalues -- 1.93668 1.93668 2.40111 2.58989 2.58989 Alpha virt. eigenvalues -- 2.80945 3.28854 3.58518 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.44765 -14.44605 -1.12159 -0.55445 -0.46123 1 1 N 1S 0.70196 0.70211 -0.15988 -0.15247 0.00000 2 2S 0.02474 0.02453 0.33974 0.33567 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.03712 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45190 5 2PZ -0.00120 -0.00213 -0.22894 0.21324 0.00000 6 3S 0.00196 0.00535 0.19144 0.53456 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.01924 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23417 9 3PZ 0.00043 -0.00153 -0.03292 0.06190 0.00000 10 4XX -0.00567 -0.00603 -0.01346 -0.00128 0.00000 11 4YY -0.00567 -0.00603 -0.01346 -0.00128 0.00000 12 4ZZ -0.00575 -0.00412 0.02114 -0.03353 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00317 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03855 16 2 N 1S 0.70196 -0.70211 -0.15988 0.15247 0.00000 17 2S 0.02474 -0.02453 0.33974 -0.33567 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.03712 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45190 20 2PZ 0.00120 -0.00213 0.22894 0.21324 0.00000 21 3S 0.00196 -0.00535 0.19144 -0.53456 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.01924 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23417 24 3PZ -0.00043 -0.00153 0.03292 0.06190 0.00000 25 4XX -0.00567 0.00603 -0.01346 0.00128 0.00000 26 4YY -0.00567 0.00603 -0.01346 0.00128 0.00000 27 4ZZ -0.00575 0.00412 0.02114 0.03353 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00317 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03855 6 7 8 9 10 O O V V V Eigenvalues -- -0.46123 -0.42674 -0.02590 -0.02590 0.41195 1 1 N 1S 0.00000 -0.05949 0.00000 0.00000 -0.10021 2 2S 0.00000 0.10558 0.00000 0.00000 0.24512 3 2PX 0.45190 0.00000 0.48507 0.14068 0.00000 4 2PY 0.03712 0.00000 -0.14068 0.48507 0.00000 5 2PZ 0.00000 0.45908 0.00000 0.00000 -0.12910 6 3S 0.00000 0.34013 0.00000 0.00000 3.80286 7 3PX 0.23417 0.00000 0.53473 0.15508 0.00000 8 3PY 0.01924 0.00000 -0.15508 0.53473 0.00000 9 3PZ 0.00000 0.19506 0.00000 0.00000 -2.56222 10 4XX 0.00000 0.00244 0.00000 0.00000 0.00134 11 4YY 0.00000 0.00244 0.00000 0.00000 0.00134 12 4ZZ 0.00000 -0.02873 0.00000 0.00000 0.04574 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03855 0.00000 0.01267 0.00367 0.00000 15 4YZ -0.00317 0.00000 -0.00367 0.01267 0.00000 16 2 N 1S 0.00000 -0.05949 0.00000 0.00000 0.10021 17 2S 0.00000 0.10558 0.00000 0.00000 -0.24512 18 2PX 0.45190 0.00000 -0.48507 -0.14068 0.00000 19 2PY 0.03712 0.00000 0.14068 -0.48507 0.00000 20 2PZ 0.00000 -0.45908 0.00000 0.00000 -0.12910 21 3S 0.00000 0.34013 0.00000 0.00000 -3.80286 22 3PX 0.23417 0.00000 -0.53473 -0.15508 0.00000 23 3PY 0.01924 0.00000 0.15508 -0.53473 0.00000 24 3PZ 0.00000 -0.19506 0.00000 0.00000 -2.56222 25 4XX 0.00000 0.00244 0.00000 0.00000 -0.00134 26 4YY 0.00000 0.00244 0.00000 0.00000 -0.00134 27 4ZZ 0.00000 -0.02873 0.00000 0.00000 -0.04574 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03855 0.00000 0.01267 0.00367 0.00000 30 4YZ 0.00317 0.00000 -0.00367 0.01267 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.59201 0.60662 0.60662 0.63991 0.75051 1 1 N 1S 0.02741 0.00000 0.00000 0.01175 0.00000 2 2S 0.46459 0.00000 0.00000 -0.73046 0.00000 3 2PX 0.00000 0.42412 0.47118 0.00000 -0.68494 4 2PY 0.00000 0.47118 -0.42412 0.00000 0.01520 5 2PZ -0.36200 0.00000 0.00000 -0.37843 0.00000 6 3S -0.31934 0.00000 0.00000 1.03558 0.00000 7 3PX 0.00000 -0.42004 -0.46665 0.00000 1.21381 8 3PY 0.00000 -0.46665 0.42004 0.00000 -0.02693 9 3PZ 0.88508 0.00000 0.00000 0.38941 0.00000 10 4XX 0.04815 0.00000 0.00000 -0.14871 0.00000 11 4YY 0.04815 0.00000 0.00000 -0.14871 0.00000 12 4ZZ 0.15733 0.00000 0.00000 -0.17222 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.05548 -0.06163 0.00000 -0.04578 15 4YZ 0.00000 -0.06163 0.05548 0.00000 0.00102 16 2 N 1S 0.02741 0.00000 0.00000 0.01175 0.00000 17 2S 0.46459 0.00000 0.00000 -0.73046 0.00000 18 2PX 0.00000 0.42412 0.47118 0.00000 0.68494 19 2PY 0.00000 0.47118 -0.42412 0.00000 -0.01520 20 2PZ 0.36200 0.00000 0.00000 0.37843 0.00000 21 3S -0.31934 0.00000 0.00000 1.03558 0.00000 22 3PX 0.00000 -0.42004 -0.46665 0.00000 -1.21381 23 3PY 0.00000 -0.46665 0.42004 0.00000 0.02693 24 3PZ -0.88508 0.00000 0.00000 -0.38941 0.00000 25 4XX 0.04815 0.00000 0.00000 -0.14871 0.00000 26 4YY 0.04815 0.00000 0.00000 -0.14871 0.00000 27 4ZZ 0.15733 0.00000 0.00000 -0.17222 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.05548 0.06163 0.00000 -0.04578 30 4YZ 0.00000 0.06163 -0.05548 0.00000 0.00102 16 17 18 19 20 V V V V V Eigenvalues -- 0.75051 0.78045 1.23514 1.45112 1.45112 1 1 N 1S 0.00000 -0.06429 -0.02334 0.00000 0.00000 2 2S 0.00000 -0.23815 -1.27263 0.00000 0.00000 3 2PX -0.01520 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68494 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.73004 0.28048 0.00000 0.00000 6 3S 0.00000 1.16460 6.84772 0.00000 0.00000 7 3PX 0.02693 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21381 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.05651 -3.10767 0.00000 0.00000 10 4XX 0.00000 -0.01323 -0.23046 0.00000 0.56555 11 4YY 0.00000 -0.01323 -0.23046 0.00000 -0.56555 12 4ZZ 0.00000 -0.31145 0.00509 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65304 0.00000 14 4XZ -0.00102 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04578 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06429 0.02334 0.00000 0.00000 17 2S 0.00000 0.23815 1.27263 0.00000 0.00000 18 2PX 0.01520 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68494 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.73004 0.28048 0.00000 0.00000 21 3S 0.00000 -1.16460 -6.84772 0.00000 0.00000 22 3PX -0.02693 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21381 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.05651 -3.10767 0.00000 0.00000 25 4XX 0.00000 0.01323 0.23046 0.00000 0.56555 26 4YY 0.00000 0.01323 0.23046 0.00000 -0.56555 27 4ZZ 0.00000 0.31145 -0.00509 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65304 0.00000 29 4XZ -0.00102 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04578 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54470 1.54470 1.93668 1.93668 2.40111 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12359 2 2S 0.00000 0.00000 0.00000 0.00000 0.34654 3 2PX 0.23874 -0.10381 0.00000 0.00000 0.00000 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0.00000 0.00000 0.61728 21 3S -0.04373 0.43516 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11064 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11064 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11454 25 4XX -0.00061 -0.00640 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00640 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00935 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 0.87624 22 3PX 0.00000 0.11041 23 3PY 0.00000 0.00000 0.11041 24 3PZ 0.00000 0.00000 0.00000 0.08593 25 4XX -0.00332 0.00000 0.00000 0.00000 0.00051 26 4YY -0.00332 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03175 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 0.00051 27 4ZZ -0.00017 0.00489 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00299 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00299 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.89030 3 2PX 0.63480 4 2PY 0.63480 5 2PZ 0.96283 6 3S 0.98395 7 3PX 0.34685 8 3PY 0.34685 9 3PZ 0.19831 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01834 15 4YZ 0.01834 16 2 N 1S 1.99299 17 2S 0.89030 18 2PX 0.63480 19 2PY 0.63480 20 2PZ 0.96283 21 3S 0.98395 22 3PX 0.34685 23 3PY 0.34685 24 3PZ 0.19831 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01834 30 4YZ 0.01834 Condensed to atoms (all electrons): 1 2 1 N 6.452895 0.547105 2 N 0.547105 6.452895 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): = 38.9705 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= -10.0601 YY= -10.0601 ZZ= -11.6103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5167 YY= 0.5167 ZZ= -1.0334 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= -8.0236 YYYY= -8.0236 ZZZZ= -30.7111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6745 XXZZ= -6.0947 YYZZ= -6.0947 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.337530019572D+01 E-N=-3.024596369591D+02 KE= 1.084526386006D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.447650 21.955206 2 O -14.446054 21.970838 3 O -1.121585 2.530525 4 O -0.554454 2.359481 5 O -0.461226 1.695557 6 O -0.461226 1.695557 7 O -0.426736 2.019155 8 V -0.025905 2.079790 9 V -0.025905 2.079790 10 V 0.411948 1.635793 11 V 0.592012 1.503828 12 V 0.606616 2.346491 13 V 0.606616 2.346491 14 V 0.639912 2.076528 15 V 0.750513 2.677708 16 V 0.750513 2.677708 17 V 0.780455 3.561563 18 V 1.235135 2.852227 19 V 1.451123 2.593182 20 V 1.451123 2.593182 21 V 1.544697 2.987935 22 V 1.544697 2.987935 23 V 1.936682 3.093011 24 V 1.936682 3.093011 25 V 2.401113 4.067555 26 V 2.589889 3.918169 27 V 2.589889 3.918169 28 V 2.809453 5.836552 29 V 3.288541 8.530894 30 V 3.585182 9.605494 Total kinetic energy from orbitals= 1.084526386006D+02 Exact polarizability: 6.142 0.000 6.142 0.000 0.000 13.406 Approx polarizability: 8.407 0.000 8.407 0.000 0.000 27.662 ******************************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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99976 -14.23362 2 N 1 S Val( 2S) 1.62732 -0.66638 3 N 1 S Ryd( 3S) 0.02174 0.91027 4 N 1 S Ryd( 4S) 0.00002 3.37327 5 N 1 px Val( 2p) 0.99544 -0.22222 6 N 1 px Ryd( 3p) 0.00004 0.67346 7 N 1 py Val( 2p) 0.99544 -0.22222 8 N 1 py Ryd( 3p) 0.00004 0.67346 9 N 1 pz Val( 2p) 1.33948 -0.18630 10 N 1 pz Ryd( 3p) 0.00659 0.62816 11 N 1 dxy Ryd( 3d) 0.00000 1.69390 12 N 1 dxz Ryd( 3d) 0.00452 2.05105 13 N 1 dyz Ryd( 3d) 0.00452 2.05105 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69390 15 N 1 dz2 Ryd( 3d) 0.00510 2.54823 16 N 2 S Cor( 1S) 1.99976 -14.23362 17 N 2 S Val( 2S) 1.62732 -0.66638 18 N 2 S Ryd( 3S) 0.02174 0.91027 19 N 2 S Ryd( 4S) 0.00002 3.37327 20 N 2 px Val( 2p) 0.99544 -0.22222 21 N 2 px Ryd( 3p) 0.00004 0.67346 22 N 2 py Val( 2p) 0.99544 -0.22222 23 N 2 py Ryd( 3p) 0.00004 0.67346 24 N 2 pz Val( 2p) 1.33948 -0.18630 25 N 2 pz Ryd( 3p) 0.00659 0.62816 26 N 2 dxy Ryd( 3d) 0.00000 1.69390 27 N 2 dxz Ryd( 3d) 0.00452 2.05105 28 N 2 dyz Ryd( 3d) 0.00452 2.05105 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69390 30 N 2 dz2 Ryd( 3d) 0.00510 2.54823 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99976 4.95768 0.04256 7.00000 N 2 0.00000 1.99976 4.95768 0.04256 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91536 0.08513 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9878% of 4) Valence 9.91536 ( 99.1536% of 10) Natural Minimal Basis 13.91487 ( 99.3919% of 14) Natural Rydberg Basis 0.08513 ( 0.6081% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.63)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.63)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 13.98712 0.01288 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99951 ( 99.988% of 4) Valence Lewis 9.98761 ( 99.876% of 10) ================== ============================ Total Lewis 13.98712 ( 99.908% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01288 ( 0.092% of 14) ================== ============================ Total non-Lewis 0.01288 ( 0.092% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.54%)p 1.65( 62.06%)d 0.01( 0.39%) 0.0000 -0.6007 0.1210 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7862 0.0498 0.0000 0.0000 0.0000 0.0000 -0.0626 ( 50.00%) 0.7071* N 2 s( 37.54%)p 1.65( 62.06%)d 0.01( 0.39%) 0.0000 -0.6007 0.1210 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7862 -0.0498 0.0000 0.0000 0.0000 0.0000 -0.0626 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 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0672 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 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0672 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 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0672 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 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0672 0.0000 0.0000 4. (1.99976) 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. (1.99976) 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. (1.99380) LP ( 1) N 1 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.05%) -0.0003 0.7970 0.0456 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6014 -0.0215 0.0000 0.0000 0.0000 0.0000 -0.0226 7. (1.99380) LP ( 1) N 2 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.05%) -0.0003 0.7970 0.0456 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6014 0.0215 0.0000 0.0000 0.0000 0.0000 -0.0226 8. (0.00640) RY*( 1) N 1 s( 46.60%)p 1.10( 51.04%)d 0.05( 2.36%) 0.0000 0.0618 0.6778 0.0528 0.0000 0.0000 0.0000 0.0000 -0.1139 0.7053 0.0000 0.0000 0.0000 0.0000 -0.1537 9. (0.00004) RY*( 2) N 1 s( 43.84%)p 0.64( 27.86%)d 0.65( 28.30%) 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( 0.05%) 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( 8.37%)p 2.72( 22.78%)d 8.22( 68.84%) 18. (0.00640) RY*( 1) N 2 s( 46.60%)p 1.10( 51.04%)d 0.05( 2.36%) 0.0000 0.0618 0.6778 0.0528 0.0000 0.0000 0.0000 0.0000 0.1139 -0.7053 0.0000 0.0000 0.0000 0.0000 -0.1537 19. (0.00004) RY*( 2) N 2 s( 43.84%)p 0.64( 27.86%)d 0.65( 28.30%) 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( 0.05%) 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( 8.37%)p 2.72( 22.78%)d 8.22( 68.84%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.54%)p 1.65( 62.06%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.54%)p 1.65( 62.06%)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 0.50 1.96 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.50 1.96 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.93 14.96 0.217 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.93 14.96 0.217 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.24 1.37 0.089 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.24 1.37 0.089 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 -1.23386 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46123 3. BD ( 3) N 1 - N 2 2.00000 -0.46123 4. CR ( 1) N 1 1.99976 -14.23430 18(v) 5. CR ( 1) N 2 1.99976 -14.23430 8(v) 6. LP ( 1) N 1 1.99380 -0.63955 18(v) 7. LP ( 1) N 2 1.99380 -0.63955 8(v) 8. RY*( 1) N 1 0.00640 0.73014 9. RY*( 2) N 1 0.00004 1.44639 10. RY*( 3) N 1 0.00000 0.67448 11. RY*( 4) N 1 0.00000 0.67448 12. RY*( 5) N 1 0.00000 3.33382 13. RY*( 6) N 1 0.00000 1.69390 14. RY*( 7) N 1 0.00000 2.04726 15. RY*( 8) N 1 0.00000 2.04726 16. RY*( 9) N 1 0.00000 1.69390 17. RY*( 10) N 1 0.00000 1.91054 18. RY*( 1) N 2 0.00640 0.73014 19. RY*( 2) N 2 0.00004 1.44639 20. RY*( 3) N 2 0.00000 0.67448 21. RY*( 4) N 2 0.00000 0.67448 22. RY*( 5) N 2 0.00000 3.33382 23. RY*( 6) N 2 0.00000 1.69390 24. RY*( 7) N 2 0.00000 2.04726 25. RY*( 8) N 2 0.00000 2.04726 26. RY*( 9) N 2 0.00000 1.69390 27. RY*( 10) N 2 0.00000 1.91054 28. BD*( 1) N 1 - N 2 0.00000 0.88706 29. BD*( 2) N 1 - N 2 0.00000 0.02232 30. BD*( 3) N 1 - N 2 0.00000 0.02232 ------------------------------- Total Lewis 13.98712 ( 99.9080%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01288 ( 0.0920%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.011273986 2 7 0.000000000 0.000000000 0.011273986 ------------------------------------------------------------------- Cartesian Forces: Max 0.011273986 RMS 0.006509039 NDeriv= 1 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: Normal Mode= 1 IStep= 1. Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5356689791 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.41D-03 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yh13018\Desktop\N2 hyy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992329. 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) = -109.524087511 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0095 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 canonical form, NReq=969599. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.36D+01 1.78D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 8.71D+00 1.63D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.72D-02 6.43D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 1.54D-04 5.30D-03. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-07 2.00D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.78D-10 6.47D-06. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 5.09D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 8.51 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. ********************************************************************** Alpha occ. eigenvalues -- -14.44588 -14.44418 -1.12609 -0.55239 -0.46358 Alpha occ. eigenvalues -- -0.46358 -0.42701 Alpha virt. eigenvalues -- -0.02232 -0.02232 0.41533 0.59009 0.60517 Alpha virt. eigenvalues -- 0.60517 0.64019 0.75181 0.75181 0.79000 Alpha virt. eigenvalues -- 1.24275 1.44870 1.44870 1.55134 1.55134 Alpha virt. eigenvalues -- 1.94136 1.94136 2.40750 2.59750 2.59750 Alpha virt. eigenvalues -- 2.82424 3.29023 3.59123 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.44588 -14.44418 -1.12609 -0.55239 -0.46358 1 1 N 1S 0.70194 0.70211 -0.16047 -0.15221 0.00000 2 2S 0.02477 0.02460 0.33950 0.33426 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.30141 4 2PY 0.00000 0.00000 0.00000 0.00000 0.33919 5 2PZ -0.00121 -0.00221 -0.23046 0.21512 0.00000 6 3S 0.00197 0.00549 0.18980 0.53516 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15509 8 3PY 0.00000 0.00000 0.00000 0.00000 0.17453 9 3PZ 0.00043 -0.00158 -0.03251 0.06291 0.00000 10 4XX -0.00569 -0.00605 -0.01362 -0.00119 0.00000 11 4YY -0.00569 -0.00605 -0.01362 -0.00119 0.00000 12 4ZZ -0.00575 -0.00409 0.02126 -0.03358 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02583 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02906 16 2 N 1S 0.70194 -0.70211 -0.16047 0.15221 0.00000 17 2S 0.02477 -0.02460 0.33950 -0.33426 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.30141 19 2PY 0.00000 0.00000 0.00000 0.00000 0.33919 20 2PZ 0.00121 -0.00221 0.23046 0.21512 0.00000 21 3S 0.00197 -0.00549 0.18980 -0.53516 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.15509 23 3PY 0.00000 0.00000 0.00000 0.00000 0.17453 24 3PZ -0.00043 -0.00158 0.03251 0.06291 0.00000 25 4XX -0.00569 0.00605 -0.01362 0.00119 0.00000 26 4YY -0.00569 0.00605 -0.01362 0.00119 0.00000 27 4ZZ -0.00575 0.00409 0.02126 0.03358 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02583 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02906 6 7 8 9 10 O O V V V Eigenvalues -- -0.46358 -0.42701 -0.02232 -0.02232 0.41533 1 1 N 1S 0.00000 -0.05928 0.00000 0.00000 -0.09940 2 2S 0.00000 0.10556 0.00000 0.00000 0.24476 3 2PX 0.33919 0.00000 0.50298 -0.04039 0.00000 4 2PY -0.30141 0.00000 0.04039 0.50298 0.00000 5 2PZ 0.00000 0.45883 0.00000 0.00000 -0.11756 6 3S 0.00000 0.34136 0.00000 0.00000 3.90355 7 3PX 0.17453 0.00000 0.56057 -0.04501 0.00000 8 3PY -0.15509 0.00000 0.04501 0.56057 0.00000 9 3PZ 0.00000 0.19418 0.00000 0.00000 -2.60481 10 4XX 0.00000 0.00257 0.00000 0.00000 0.00087 11 4YY 0.00000 0.00257 0.00000 0.00000 0.00087 12 4ZZ 0.00000 -0.02883 0.00000 0.00000 0.04787 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02906 0.00000 0.01323 -0.00106 0.00000 15 4YZ 0.02583 0.00000 0.00106 0.01323 0.00000 16 2 N 1S 0.00000 -0.05928 0.00000 0.00000 0.09940 17 2S 0.00000 0.10556 0.00000 0.00000 -0.24476 18 2PX 0.33919 0.00000 -0.50298 0.04039 0.00000 19 2PY -0.30141 0.00000 -0.04039 -0.50298 0.00000 20 2PZ 0.00000 -0.45883 0.00000 0.00000 -0.11756 21 3S 0.00000 0.34136 0.00000 0.00000 -3.90355 22 3PX 0.17453 0.00000 -0.56057 0.04501 0.00000 23 3PY -0.15509 0.00000 -0.04501 -0.56057 0.00000 24 3PZ 0.00000 -0.19418 0.00000 0.00000 -2.60481 25 4XX 0.00000 0.00257 0.00000 0.00000 -0.00087 26 4YY 0.00000 0.00257 0.00000 0.00000 -0.00087 27 4ZZ 0.00000 -0.02883 0.00000 0.00000 -0.04787 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.02906 0.00000 0.01323 -0.00106 0.00000 30 4YZ -0.02583 0.00000 0.00106 0.01323 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.59009 0.60517 0.60517 0.64019 0.75181 1 1 N 1S 0.02751 0.00000 0.00000 0.01139 0.00000 2 2S 0.45536 0.00000 0.00000 -0.73498 0.00000 3 2PX 0.00000 -0.23951 0.58458 0.00000 -0.68349 4 2PY 0.00000 0.58458 0.23951 0.00000 0.05685 5 2PZ -0.36341 0.00000 0.00000 -0.37487 0.00000 6 3S -0.30391 0.00000 0.00000 1.03913 0.00000 7 3PX 0.00000 0.23791 -0.58066 0.00000 1.21537 8 3PY 0.00000 -0.58066 -0.23791 0.00000 -0.10109 9 3PZ 0.89566 0.00000 0.00000 0.37795 0.00000 10 4XX 0.04672 0.00000 0.00000 -0.14940 0.00000 11 4YY 0.04672 0.00000 0.00000 -0.14940 0.00000 12 4ZZ 0.15309 0.00000 0.00000 -0.17544 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.03158 -0.07708 0.00000 -0.04792 15 4YZ 0.00000 -0.07708 -0.03158 0.00000 0.00399 16 2 N 1S 0.02751 0.00000 0.00000 0.01139 0.00000 17 2S 0.45536 0.00000 0.00000 -0.73498 0.00000 18 2PX 0.00000 -0.23951 0.58458 0.00000 0.68349 19 2PY 0.00000 0.58458 0.23951 0.00000 -0.05685 20 2PZ 0.36341 0.00000 0.00000 0.37487 0.00000 21 3S -0.30391 0.00000 0.00000 1.03913 0.00000 22 3PX 0.00000 0.23791 -0.58066 0.00000 -1.21537 23 3PY 0.00000 -0.58066 -0.23791 0.00000 0.10109 24 3PZ -0.89566 0.00000 0.00000 -0.37795 0.00000 25 4XX 0.04672 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0.00000 0.00000 0.00000 0.00302 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00302 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88839 3 2PX 0.63668 4 2PY 0.63668 5 2PZ 0.96688 6 3S 0.98308 7 3PX 0.34467 8 3PY 0.34467 9 3PZ 0.19703 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01865 15 4YZ 0.01865 16 2 N 1S 1.99299 17 2S 0.88839 18 2PX 0.63668 19 2PY 0.63668 20 2PZ 0.96688 21 3S 0.98308 22 3PX 0.34467 23 3PY 0.34467 24 3PZ 0.19703 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01865 30 4YZ 0.01865 Condensed to atoms (all electrons): 1 2 1 N 6.447866 0.552134 2 N 0.552134 6.447866 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): = 38.7233 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= -10.0376 YY= -10.0376 ZZ= -11.6036 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5220 YY= 0.5220 ZZ= -1.0440 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= -7.9887 YYYY= -7.9887 ZZZZ= -30.4232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6629 XXZZ= -6.0427 YYZZ= -6.0427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.353566897912D+01 E-N=-3.028109487549D+02 KE= 1.084958619816D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.445877 21.953977 2 O -14.444176 21.970904 3 O -1.126087 2.549459 4 O -0.552387 2.356427 5 O -0.463582 1.699249 6 O -0.463582 1.699249 7 O -0.427013 2.018666 8 V -0.022322 2.077448 9 V -0.022322 2.077448 10 V 0.415332 1.607851 11 V 0.590094 1.500109 12 V 0.605175 2.336383 13 V 0.605175 2.336383 14 V 0.640192 2.072491 15 V 0.751805 2.683883 16 V 0.751805 2.683883 17 V 0.790000 3.556978 18 V 1.242754 2.893852 19 V 1.448704 2.591802 20 V 1.448704 2.591802 21 V 1.551343 3.000868 22 V 1.551343 3.000868 23 V 1.941360 3.097512 24 V 1.941360 3.097512 25 V 2.407498 4.088686 26 V 2.597500 3.932504 27 V 2.597500 3.932504 28 V 2.824239 5.909600 29 V 3.290232 8.494127 30 V 3.591232 9.632439 Total kinetic energy from orbitals= 1.084958619816D+02 Exact polarizability: 6.133 0.000 6.133 0.000 0.000 13.262 Approx polarizability: 8.391 0.000 8.391 0.000 0.000 27.022 ******************************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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.22744 2 N 1 S Val( 2S) 1.62229 -0.66269 3 N 1 S Ryd( 3S) 0.02213 0.91244 4 N 1 S Ryd( 4S) 0.00002 3.37598 5 N 1 px Val( 2p) 0.99538 -0.22085 6 N 1 px Ryd( 3p) 0.00004 0.67308 7 N 1 py Val( 2p) 0.99538 -0.22085 8 N 1 py Ryd( 3p) 0.00004 0.67308 9 N 1 pz Val( 2p) 1.34387 -0.18485 10 N 1 pz Ryd( 3p) 0.00675 0.62639 11 N 1 dxy Ryd( 3d) 0.00000 1.69503 12 N 1 dxz Ryd( 3d) 0.00458 2.05772 13 N 1 dyz Ryd( 3d) 0.00458 2.05772 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69503 15 N 1 dz2 Ryd( 3d) 0.00519 2.55819 16 N 2 S Cor( 1S) 1.99975 -14.22744 17 N 2 S Val( 2S) 1.62229 -0.66269 18 N 2 S Ryd( 3S) 0.02213 0.91244 19 N 2 S Ryd( 4S) 0.00002 3.37598 20 N 2 px Val( 2p) 0.99538 -0.22085 21 N 2 px Ryd( 3p) 0.00004 0.67308 22 N 2 py Val( 2p) 0.99538 -0.22085 23 N 2 py Ryd( 3p) 0.00004 0.67308 24 N 2 pz Val( 2p) 1.34387 -0.18485 25 N 2 pz Ryd( 3p) 0.00675 0.62639 26 N 2 dxy Ryd( 3d) 0.00000 1.69503 27 N 2 dxz Ryd( 3d) 0.00458 2.05772 28 N 2 dyz Ryd( 3d) 0.00458 2.05772 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69503 30 N 2 dz2 Ryd( 3d) 0.00519 2.55819 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95692 0.04333 7.00000 N 2 0.00000 1.99975 4.95692 0.04333 7.00000 ======================================================================= * Total * 0.00000 3.99950 9.91385 0.08665 14.00000 Natural Population -------------------------------------------------------- Core 3.99950 ( 99.9875% of 4) Valence 9.91385 ( 99.1385% of 10) Natural Minimal Basis 13.91335 ( 99.3811% of 14) Natural Rydberg Basis 0.08665 ( 0.6189% 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 13.98659 0.01341 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.987% of 4) Valence Lewis 9.98709 ( 99.871% of 10) ================== ============================ Total Lewis 13.98659 ( 99.904% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01341 ( 0.096% of 14) ================== ============================ Total non-Lewis 0.01341 ( 0.096% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.02%)p 1.62( 61.58%)d 0.01( 0.40%) 0.0000 -0.6045 0.1214 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7831 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0630 ( 50.00%) 0.7071* N 2 s( 38.02%)p 1.62( 61.58%)d 0.01( 0.40%) 0.0000 -0.6045 0.1214 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7831 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0630 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0677 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0677 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0677 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0677 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. (1.99354) LP ( 1) N 1 s( 63.26%)p 0.58( 36.69%)d 0.00( 0.05%) -0.0003 0.7940 0.0462 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6053 -0.0222 0.0000 0.0000 0.0000 0.0000 -0.0229 7. (1.99354) LP ( 1) N 2 s( 63.26%)p 0.58( 36.69%)d 0.00( 0.05%) -0.0003 0.7940 0.0462 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6053 0.0222 0.0000 0.0000 0.0000 0.0000 -0.0229 8. (0.00667) RY*( 1) N 1 s( 47.27%)p 1.07( 50.35%)d 0.05( 2.38%) 0.0000 0.0627 0.6826 0.0531 0.0000 0.0000 0.0000 0.0000 -0.1144 0.7003 0.0000 0.0000 0.0000 0.0000 -0.1542 9. (0.00004) RY*( 2) N 1 s( 43.56%)p 0.66( 28.60%)d 0.64( 27.84%) 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. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 7.96%)p 2.86( 22.74%)d 8.70( 69.29%) 18. (0.00667) RY*( 1) N 2 s( 47.27%)p 1.07( 50.35%)d 0.05( 2.38%) 0.0000 0.0627 0.6826 0.0531 0.0000 0.0000 0.0000 0.0000 0.1144 -0.7003 0.0000 0.0000 0.0000 0.0000 -0.1542 19. (0.00004) RY*( 2) N 2 s( 43.56%)p 0.66( 28.60%)d 0.64( 27.84%) 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. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 7.96%)p 2.86( 22.74%)d 8.70( 69.29%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 38.02%)p 1.62( 61.58%)d 0.01( 0.40%) ( 50.00%) -0.7071* N 2 s( 38.02%)p 1.62( 61.58%)d 0.01( 0.40%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.52 1.98 0.029 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.52 1.98 0.029 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.04 14.96 0.220 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.04 14.96 0.220 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.54 1.37 0.091 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.54 1.37 0.091 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 -1.24740 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46358 3. BD ( 3) N 1 - N 2 2.00000 -0.46358 4. CR ( 1) N 1 1.99975 -14.22814 18(v) 5. CR ( 1) N 2 1.99975 -14.22814 8(v) 6. LP ( 1) N 1 1.99354 -0.63819 18(v) 7. LP ( 1) N 2 1.99354 -0.63819 8(v) 8. RY*( 1) N 1 0.00667 0.73402 9. RY*( 2) N 1 0.00004 1.43788 10. RY*( 3) N 1 0.00000 0.67405 11. RY*( 4) N 1 0.00000 0.67405 12. RY*( 5) N 1 0.00000 3.33450 13. RY*( 6) N 1 0.00000 1.69503 14. RY*( 7) N 1 0.00000 2.05383 15. RY*( 8) N 1 0.00000 2.05383 16. RY*( 9) N 1 0.00000 1.69503 17. RY*( 10) N 1 0.00000 1.92678 18. RY*( 1) N 2 0.00667 0.73402 19. RY*( 2) N 2 0.00004 1.43788 20. RY*( 3) N 2 0.00000 0.67405 21. RY*( 4) N 2 0.00000 0.67405 22. RY*( 5) N 2 0.00000 3.33450 23. RY*( 6) N 2 0.00000 1.69503 24. RY*( 7) N 2 0.00000 2.05383 25. RY*( 8) N 2 0.00000 2.05383 26. RY*( 9) N 2 0.00000 1.69503 27. RY*( 10) N 2 0.00000 1.92678 28. BD*( 1) N 1 - N 2 0.00000 0.90976 29. BD*( 2) N 1 - N 2 0.00000 0.02775 30. BD*( 3) N 1 - N 2 0.00000 0.02775 ------------------------------- Total Lewis 13.98659 ( 99.9042%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01341 ( 0.0958%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.011581264 2 7 0.000000000 0.000000000 -0.011581264 ------------------------------------------------------------------- Cartesian Forces: Max 0.011581264 RMS 0.006686446 NDeriv= 1 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: Normal Mode= 1 IStep= 2. Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 3 ID= 1 Difference= 1.2597881388D-08 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 1 Difference= 1.3639363706D-06 Final third derivatives: 1 1 0.289571D+00 2 0.000000D+00 3 0.289571D+00 4 0.000000D+00 5 0.000000D+00 6 -0.229242D+01 7 -0.289571D+00 8 0.000000D+00 9 0.000000D+00 10 0.289571D+00 11 0.000000D+00 12 -0.289571D+00 13 0.000000D+00 14 0.000000D+00 15 0.289571D+00 16 0.000000D+00 17 0.000000D+00 18 0.229242D+01 19 0.000000D+00 20 0.000000D+00 21 -0.229242D+01 Diagonal nuclear 4th derivatives (NAt3,NDervN): 1 1 -0.519726D+00 2 0.000000D+00 3 -0.519726D+00 4 0.000000D+00 5 0.000000D+00 6 0.266069D+01 7 0.519726D+00 8 0.000000D+00 9 0.000000D+00 10 -0.519726D+00 11 0.000000D+00 12 0.519726D+00 13 0.000000D+00 14 0.000000D+00 15 -0.519726D+00 16 0.000000D+00 17 0.000000D+00 18 -0.266069D+01 19 0.000000D+00 20 0.000000D+00 21 0.266069D+01 Numerical forces: 1 1 -0.190911D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0016 -0.0010 4.6468 4.6468 2457.3273 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 -- 2457.3273 Red. masses -- 14.0031 Frc consts -- 49.8195 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 30.55673 30.55673 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) 2.83452 Rotational constant (GHZ): 59.061987 Zero-point vibrational energy 14698.1 (Joules/Mol) 3.51293 (Kcal/Mol) Vibrational temperatures: 3535.54 (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 0.815218D+06 5.911274 13.611210 Total V=0 0.306382D+09 8.486263 19.540342 Vib (Bot) 0.266081D-02 -2.574986 -5.929125 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 1.720925 3.962575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001043 0.000000000 0.000000000 2 7 0.000001043 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000602 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : D*H Rotor Type : Linear Molecule Representation : IIIr Representation, Ix < Iy < Iz For representation SGG X Rotation Y Rotation 1 Vibrations with frequencies: 2457.33 For representation SGU Z Translation No Vibration For representation PIU (doubly degenerate) X Translation Y Translation No Vibration Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+ (H) | 1| (A) | 1| ----+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 3 2 Third derivatives : 1 1 Fourth derivatives: total 1 1 (ii|jj) 1 1 (ii|jk) 0 0 WARNING: Anharmonic treatment of linear tops is still experimental and results should be considered with care. ================================================== Definition of the Model System: Active Modes ================================================== The 1 Active Modes are: 1 ================================================== Calculation of Derivatives w.r.t. Normal Modes ================================================== NOTE: The Magnetic dipole will not be treated due to missing data NOTE: The Polarizability tensor will not be treated due to missing data ================================================== Symm. Relations between Property/Energy derivativ. ================================================== Legend: ------- i : non-degenerate mode s,t,u : degenerate modes. 1,2 are appended to individuate modes with same degen. freq. NOTE: 1,2 are replace by letters a,b in the actual test F3 : cubic force constants F4 : quartic force constants NOTE: Values are non-null only if derivatives are wrt an even num. of normal modes with U symmetry. G/U subscripts will be dropped here. Nonvanishing terms and symmetry relations ----------------------------------------- All terms non present in the table and function of at least 1 degenerate mode are null. The first 3 columns specify the irreducible representation for which the rule(s) in 4th column are applicable. "*" specifies any representation. s | | | RULE * | | | F4(s1,s1,s1,s1)=F4(s2,s2,s2,s2)=3F4(s1,s1,s2,s2) ---+----+----+------------------------------------------------------- i | s | | RULE * | * | | F3(i,s1,s1)=F3(i,s2,s2) * | * | | F4(i,i,s1,s1)=F4(i,i,s2,s2) ---+----+----+------------------------------------------------------- s | t | | RULE * | * | | F4(s1,s1,t1,t1)=F4(s2,s2,t2,t2) * | * | | F4(s1,s1,t2,t2)=F4(s2,s2,t1,t1) ---+----+----+------------------------------------------------------- i | s | t | RULE * | * | * | F3(i,s1,t1)=F3(i,s2,t2) Legend: ------- NumErr : Numerical error in magnitude. Values are expected to be equal. NOTE: This test is only based on the symmetry of the molecule. SymErr : Error in value/sign based on the symm. of the normal modes. NOTE: This test requires the def. of irreducible representation. Analysis of symmetry relations in cubic force constants ------------------------------------------------------- Total of NumErr found: 0 Total of SymErr found: 0 Analysis of symmetry relations in quartic force constants ------------------------------------------------------- Total of NumErr found: 0 Total of SymErr found: 0 ================================================== Coriolis Couplings ================================================== No Coriolis coupling for diatomic molecules ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== WARNING: The old printing layout is only available for asymmetric tops. ........................................................ : Reference Energy (a.u.): -0.109524D+03 : : (cm-1): -0.499029D-03 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) 0 Coriolis Couplings larger than 0.100D-02 over 3 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 2457.32729 3.55776 0.22852 1 2nd derivatives larger than 0.371D-04 over 1 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -779.34036 -9.63293 -0.32742 1 3rd derivatives larger than 0.371D-04 over 1 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 200.22001 21.12794 0.38001 1 4th derivatives larger than 0.371D-04 over 1 ================================================== Input to Restart Anharmonic Calculations ================================================== ***************** cut here for Dina input ***************** DataSrc=(InDerAU,NMOrder=AscNoIrrep) 1 1 0.228516 1 1 1 -0.327417 1 1 1 1 0.380015 ***************** cut here for Dina input ***************** ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 1, 1, 1, 1, 1, 0, 0, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.626798D-04 / 1, 1, 1, -.701148D-06 / 1, 1, 1, 1, 0.476507D-08 / 0.522118D-26,0.557015D+05,0.557015D+05 / ***************** cut here for POLYMODE input ***************** ================================================== Derivatives of the Inertia Moments w.r.t Normal modes (in amu^1/2.Ang) ================================================== Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.00000 0.00000 5.85039 0.00000 0.00000 5.85039 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- a(x) b(y) c(z) Q( 1) 0.00000 0.01553 0.00000 Vibro-Rot alpha Matrix (in MHz) ------------------------------- a b c Q( 1) 0.00000 465.65206 0.00000 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Input orientation Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.2305441160D+58 -0.6911538723D+62 TauP bbaa -0.2165901035D+27 -0.6493207952D+31 TauP bbbb -0.2026077380D-04 -0.6074027179D+00 cm-1 MHz De 0.5763602901D+57 0.1727884681D+62 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.5058502933+114 0.1516501028+125 Phi aab 0.2653543186-313 0.7955122340-303 Phi abb 0.2693817441-315 0.8075861520-305 Phi bbb 0.4484108617D+18 0.1344301944D+29 Linear molecule --------------- cm^-1 Hz He 0.5058502933+114 0.1516501028+125 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.024498 0.024498 0.163117 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.017550 0.017551 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.015651 0.015651 Y(1) (Angs) 0.000000 0.000000 Z(1) (Angs) 0.000000 0.000000 X(2) (Angs) 0.015651 0.015651 Y(2) (Angs) 0.000000 0.000000 Z(2) (Angs) 0.000000 0.000000 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -0.873079 -0.871324 -0.871324 Y(1) (Angs) 0.064378 0.064378 0.064378 Z(1) (Angs) 0.000000 0.000000 0.000000 X(2) (Angs) -1.978577 -1.980332 -1.980332 Y(2) (Angs) 0.064378 0.064378 0.064378 Z(2) (Angs) 0.000000 0.000000 0.000000 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 1 N 0.000000 2 N 1.105498 0.000000 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 1 N 0.000000 2 N 1.109008 0.000000 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 1 N 0.000000 2 N 1.109008 0.000000 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.0000 Y= 0.0000 Z= 0.0000 ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ Nuclear Quadrupole in Principal Axis System Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4770 -18.397 -6.565 -6.137 0.0000 0.0000 1.0000 1 N(14) Bbb -0.4770 -18.397 -6.565 -6.137 0.0000 1.0000 0.0000 Bcc 0.9540 36.794 13.129 12.273 1.0000 0.0000 0.0000 Baa -0.4770 -18.397 -6.565 -6.137 0.0000 1.0000 0.0000 2 N(14) Bbb -0.4770 -18.397 -6.565 -6.137 0.0000 0.0000 1.0000 Bcc 0.9540 36.794 13.129 12.273 1.0000 0.0000 0.0000 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ Nuclear Quadrupole in Principal Axis System Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4742 -18.288 -6.526 -6.100 0.0000 0.9997 -0.0238 1 N(14) Bbb -0.4742 -18.288 -6.526 -6.100 0.0000 0.0238 0.9997 Bcc 0.9484 36.577 13.052 12.201 1.0000 0.0000 0.0000 Baa -0.4742 -18.288 -6.526 -6.100 0.0000 1.0000 -0.0005 2 N(14) Bbb -0.4742 -18.288 -6.526 -6.100 0.0000 0.0005 1.0000 Bcc 0.9484 36.577 13.052 12.201 1.0000 0.0000 0.0000 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ Nuclear Quadrupole in Principal Axis System Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4742 -18.288 -6.526 -6.100 0.0000 0.9997 -0.0238 1 N(14) Bbb -0.4742 -18.288 -6.526 -6.100 0.0000 0.0238 0.9997 Bcc 0.9484 36.577 13.052 12.201 1.0000 0.0000 0.0000 Baa -0.4742 -18.288 -6.526 -6.100 0.0000 1.0000 -0.0005 2 N(14) Bbb -0.4742 -18.288 -6.526 -6.100 0.0000 0.0005 1.0000 Bcc 0.9484 36.577 13.052 12.201 1.0000 0.0000 0.0000 ================================================== Resonance Analysis ================================================== Thresholds ---------- Maximum Difference PT2 vs. Variational (cm-1) : 1.000 Minimum value for Darling-Dennison term (cm-1): 10.000 Fermi resonances ---------------- No Fermi resonance found Darling-Dennison resonances --------------------------- No Darling-Dennison resonance found ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 1 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 1 -0.257466D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 1 0.125138D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 1 -0.132329D+02 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 1228.66365 ; Kcal/mol = 3.513 ; KJ/mol = 14.698 Anharm.Pot. : cm-1 = -3.18355 ; Kcal/mol = -0.009 ; KJ/mol = -0.038 Watson+Coriolis: cm-1 = 0.00000 ; Kcal/mol = 0.000 ; KJ/mol = 0.000 X0F (Im. Freq.): cm-1 = 0.00000 ; Kcal/mol = 0.000 ; KJ/mol = 0.000 Total Anharm : cm-1 = 1225.48010 ; Kcal/mol = 3.504 ; KJ/mol = 14.660 ================================================== Vibrational Energies at Anharmonic Level ================================================== Vibrational Energies and Rotational Constants (in cm^-1) -------------------------------------------------------- Mode(Quanta) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 1.970096 1.970096 0.000000 Ground State 1228.664 1225.480 1.970096 1.962330 0.000000 Fundamental Bands (DE w.r.t. Ground State) 1(1) active 2457.327 2430.862 1.970096 1.946797 0.000000 Overtones (DE w.r.t. Ground State) 1(2) 4914.655 4835.257 1.970096 1.931265 0.000000 Combination Bands (DE w.r.t. Ground State) ================================================== Anharmonic Transition Moments ================================================== Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(Quanta) X Y Z 1(1) -0.644908E-14 -0.894665E-21 -0.113461E-17 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(Quanta) X Y Z 1(2) 0.340006E-15 0.471682E-22 0.598183E-19 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(Quanta) X Y Z ERROR: Missing derivatives of the polarizability tensor moment. ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(Quanta) E(harm) E(anharm) I(harm) I(anharm) 1(1) 2457.327 2430.862 0.00000000 0.00000000 Overtones --------- Mode(Quanta) E(harm) E(anharm) I(anharm) 1(2) 4914.655 4835.257 0.00000000 Combination Bands ----------------- Mode(Quanta) E(harm) E(anharm) I(anharm) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001043 RMS 0.000001043 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)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-23 for atom 2. 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 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.400943D-13 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-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|N2|YH13018|2 1-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|N,-0.8730794175,0.06437768,0. |N,-1.9785772025,0.06437768,0.||Version=EM64W-G09RevD.01|State=1-SGG|H F=-109.5241287|RMSD=0.000e+000|RMSF=6.023e-007|ZeroPoint=0.0055982|The rmal=0.0079587|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=13.3341996,0.,6.1379302,0.,0.,6.13793 02|Quadrupole=-0.7722738,0.3861369,0.3861369,0.,0.,0.|PG=D*H [C*(N1.N1 )]|NImag=0||1.59996632,0.,0.00000572,0.,0.,0.00000572,-1.59996632,0.,0 .,1.59996632,0.,-0.00000572,0.,0.,0.00000572,0.,0.,-0.00000572,0.,0.,0 .00000572||0.00000104,0.,0.,-0.00000104,0.,0.||-2.29242108,0.,0.289570 66,0.,0.,0.28957066,2.29242108,0.,0.,-2.29242108,0.,-0.28957066,0.,0., 0.28957066,0.,0.,-0.28957066,0.,0.,0.28957066,2.66068886,0.,-0.5197264 7,0.,0.,-0.51972647,-2.66068885,0.,0.,2.66068885,0.,0.51972647,0.,0.,- 0.51972646,0.,0.,0.51972647,0.,0.,-0.51972646||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 13:49:10 2019.