Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4788. 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 05-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk Default route: MaxDisk=10GB ------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.7 N 0. 0. 0.7 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.700000 2 7 0 0.000000 0.000000 0.700000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.700000 2 7 0 0.000000 0.000000 -0.700000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 36.8271182 36.8271182 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 18.5212023006 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.82D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -109.394591830 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0170 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.49982 -14.49956 -0.96735 -0.62584 -0.41198 Alpha occ. eigenvalues -- -0.38989 -0.38989 Alpha virt. eigenvalues -- -0.12910 -0.12910 0.17697 0.60891 0.62299 Alpha virt. eigenvalues -- 0.63360 0.63360 0.68478 0.72201 0.72201 Alpha virt. eigenvalues -- 1.06898 1.40484 1.40484 1.54881 1.54881 Alpha virt. eigenvalues -- 1.79580 1.79580 2.00014 2.28926 2.28926 Alpha virt. eigenvalues -- 2.64391 3.19081 3.49792 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.49982 -14.49956 -0.96735 -0.62584 -0.41198 1 1 N 1S 0.70217 0.70217 -0.15102 -0.16259 -0.05684 2 2S 0.02392 0.02351 0.34389 0.37561 0.10620 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00088 -0.00061 -0.16517 0.13802 0.46702 6 3S 0.00181 0.00247 0.25972 0.50257 0.27590 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00032 -0.00009 -0.04167 0.03048 0.22867 10 4XX -0.00543 -0.00555 -0.00996 -0.00445 0.00049 11 4YY -0.00543 -0.00555 -0.00996 -0.00445 0.00049 12 4ZZ -0.00550 -0.00523 0.01973 -0.02444 -0.03002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70217 -0.70217 -0.15102 0.16259 -0.05684 17 2S 0.02392 -0.02351 0.34389 -0.37561 0.10620 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00088 -0.00061 0.16517 0.13802 -0.46702 21 3S 0.00181 -0.00247 0.25972 -0.50257 0.27590 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00032 -0.00009 0.04167 0.03048 -0.22867 25 4XX -0.00543 0.00555 -0.00996 0.00445 0.00049 26 4YY -0.00543 0.00555 -0.00996 0.00445 0.00049 27 4ZZ -0.00550 0.00523 0.01973 0.02444 -0.03002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.38989 -0.38989 -0.12910 -0.12910 0.17697 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.09300 2 2S 0.00000 0.00000 0.00000 0.00000 0.22368 3 2PX 0.00000 0.44674 0.00000 0.50955 0.00000 4 2PY 0.44674 0.00000 0.50955 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.49432 6 3S 0.00000 0.00000 0.00000 0.00000 1.09043 7 3PX 0.00000 0.27982 0.00000 0.42173 0.00000 8 3PY 0.27982 0.00000 0.42173 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -1.03389 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00641 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00641 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02586 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02917 0.00000 0.00957 0.00000 15 4YZ -0.02917 0.00000 0.00957 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09300 17 2S 0.00000 0.00000 0.00000 0.00000 -0.22368 18 2PX 0.00000 0.44674 0.00000 -0.50955 0.00000 19 2PY 0.44674 0.00000 -0.50955 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.49432 21 3S 0.00000 0.00000 0.00000 0.00000 -1.09043 22 3PX 0.00000 0.27982 0.00000 -0.42173 0.00000 23 3PY 0.27982 0.00000 -0.42173 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -1.03389 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00641 26 4YY 0.00000 0.00000 0.00000 0.00000 -0.00641 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.02586 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02917 0.00000 0.00957 0.00000 30 4YZ 0.02917 0.00000 0.00957 0.00000 0.00000 11 12 13 14 15 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (SGG)--V Eigenvalues -- 0.60891 0.62299 0.63360 0.63360 0.68478 1 1 N 1S 0.01386 0.00606 0.00000 0.00000 0.02479 2 2S -0.18995 -0.84508 0.00000 0.00000 0.21234 3 2PX 0.00000 0.00000 0.68986 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.68986 0.00000 5 2PZ -0.63534 -0.19182 0.00000 0.00000 -0.56640 6 3S -0.66762 1.12502 0.00000 0.00000 -0.07327 7 3PX 0.00000 0.00000 -0.63843 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.63843 0.00000 9 3PZ 1.34001 0.17039 0.00000 0.00000 0.80456 10 4XX -0.02151 -0.15169 0.00000 0.00000 -0.01314 11 4YY -0.02151 -0.15169 0.00000 0.00000 -0.01314 12 4ZZ -0.17248 -0.22490 0.00000 0.00000 0.18896 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04348 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04348 0.00000 16 2 N 1S -0.01386 0.00606 0.00000 0.00000 0.02479 17 2S 0.18995 -0.84508 0.00000 0.00000 0.21234 18 2PX 0.00000 0.00000 0.68986 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.68986 0.00000 20 2PZ -0.63534 0.19182 0.00000 0.00000 0.56640 21 3S 0.66762 1.12502 0.00000 0.00000 -0.07327 22 3PX 0.00000 0.00000 -0.63843 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.63843 0.00000 24 3PZ 1.34001 -0.17039 0.00000 0.00000 -0.80456 25 4XX 0.02151 -0.15169 0.00000 0.00000 -0.01314 26 4YY 0.02151 -0.15169 0.00000 0.00000 -0.01314 27 4ZZ 0.17248 -0.22490 0.00000 0.00000 0.18896 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04348 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04348 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.72201 0.72201 1.06898 1.40484 1.40484 1 1 N 1S 0.00000 0.00000 -0.04661 0.00000 0.00000 2 2S 0.00000 0.00000 -1.15108 0.00000 0.00000 3 2PX -0.66700 0.00000 0.00000 0.09982 0.00000 4 2PY 0.00000 -0.66700 0.00000 0.00000 0.09982 5 2PZ 0.00000 0.00000 0.17566 0.00000 0.00000 6 3S 0.00000 0.00000 3.93460 0.00000 0.00000 7 3PX 1.04860 0.00000 0.00000 0.03309 0.00000 8 3PY 0.00000 1.04860 0.00000 0.00000 0.03309 9 3PZ 0.00000 0.00000 -1.98473 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.17952 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.17952 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.17830 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01160 0.00000 0.00000 0.62897 0.00000 15 4YZ 0.00000 0.01160 0.00000 0.00000 0.62897 16 2 N 1S 0.00000 0.00000 0.04661 0.00000 0.00000 17 2S 0.00000 0.00000 1.15108 0.00000 0.00000 18 2PX 0.66700 0.00000 0.00000 0.09982 0.00000 19 2PY 0.00000 0.66700 0.00000 0.00000 0.09982 20 2PZ 0.00000 0.00000 0.17566 0.00000 0.00000 21 3S 0.00000 0.00000 -3.93460 0.00000 0.00000 22 3PX -1.04860 0.00000 0.00000 0.03309 0.00000 23 3PY 0.00000 -1.04860 0.00000 0.00000 0.03309 24 3PZ 0.00000 0.00000 -1.98473 0.00000 0.00000 25 4XX 0.00000 0.00000 0.17952 0.00000 0.00000 26 4YY 0.00000 0.00000 0.17952 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.17830 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01160 0.00000 0.00000 -0.62897 0.00000 30 4YZ 0.00000 0.01160 0.00000 0.00000 -0.62897 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54881 1.54881 1.79580 1.79580 2.00014 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00637 2 2S 0.00000 0.00000 0.00000 0.00000 -0.36766 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37662 6 3S 0.00000 0.00000 0.00000 0.00000 0.26027 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.34397 10 4XX 0.00000 0.59456 0.00000 0.63189 -0.40301 11 4YY 0.00000 -0.59456 0.00000 -0.63189 -0.40301 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59674 13 4XY 0.68653 0.00000 0.72965 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 0.00000 0.00000 0.00000 -0.00637 17 2S 0.00000 0.00000 0.00000 0.00000 -0.36766 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.37662 21 3S 0.00000 0.00000 0.00000 0.00000 0.26027 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.34397 25 4XX 0.00000 0.59456 0.00000 -0.63189 -0.40301 26 4YY 0.00000 -0.59456 0.00000 0.63189 -0.40301 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.59674 28 4XY 0.68653 0.00000 -0.72965 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 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.28926 2.28926 2.64391 3.19081 3.49792 1 1 N 1S 0.00000 0.00000 -0.08343 -0.28687 -0.30730 2 2S 0.00000 0.00000 -0.28960 1.05267 0.87254 3 2PX 0.01069 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01069 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.35796 -0.02780 0.21716 6 3S 0.00000 0.00000 2.59855 0.93541 2.20712 7 3PX -0.32927 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.32927 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.60801 -0.05655 -0.55806 10 4XX 0.00000 0.00000 -0.58988 -0.95811 -0.99660 11 4YY 0.00000 0.00000 -0.58988 -0.95811 -0.99660 12 4ZZ 0.00000 0.00000 1.08761 -0.80494 -1.21086 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.87290 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.87290 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.08343 -0.28687 0.30730 17 2S 0.00000 0.00000 0.28960 1.05267 -0.87254 18 2PX -0.01069 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.01069 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.35796 0.02780 0.21716 21 3S 0.00000 0.00000 -2.59855 0.93541 -2.20712 22 3PX 0.32927 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.32927 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.60801 0.05655 -0.55806 25 4XX 0.00000 0.00000 0.58988 -0.95811 0.99660 26 4YY 0.00000 0.00000 0.58988 -0.95811 0.99660 27 4ZZ 0.00000 0.00000 -1.08761 -0.80494 1.21086 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.87290 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.87290 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07711 2 2S -0.17147 0.54350 3 2PX 0.00000 0.00000 0.39915 4 2PY 0.00000 0.00000 0.00000 0.39915 5 2PZ -0.05018 0.08921 0.00000 0.00000 0.52888 6 3S -0.26723 0.61497 0.00000 0.00000 0.31063 7 3PX 0.00000 0.00000 0.25001 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25001 0.00000 9 3PZ -0.02299 0.04282 0.00000 0.00000 0.23576 10 4XX -0.01102 -0.01061 0.00000 0.00000 0.00253 11 4YY -0.01102 -0.01061 0.00000 0.00000 0.00253 12 4ZZ -0.00967 -0.01167 0.00000 0.00000 -0.04129 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02606 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02606 0.00000 16 2 N 1S -0.00080 0.00677 0.00000 0.00000 0.04129 17 2S 0.00677 -0.02304 0.00000 0.00000 -0.11810 18 2PX 0.00000 0.00000 0.39915 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.39915 0.00000 20 2PZ -0.04129 0.11810 0.00000 0.00000 -0.45268 21 3S 0.05268 -0.14033 0.00000 0.00000 0.03317 22 3PX 0.00000 0.00000 0.25001 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25001 0.00000 24 3PZ 0.00293 0.00296 0.00000 0.00000 -0.21894 25 4XX 0.00167 -0.00340 0.00000 0.00000 0.00498 26 4YY 0.00167 -0.00340 0.00000 0.00000 0.00498 27 4ZZ -0.01087 0.02553 0.00000 0.00000 -0.02781 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02606 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02606 0.00000 6 7 8 9 10 6 3S 0.79232 7 3PX 0.00000 0.15659 8 3PY 0.00000 0.00000 0.15659 9 3PZ 0.13517 0.00000 0.00000 0.10991 10 4XX -0.00942 0.00000 0.00000 0.00078 0.00036 11 4YY -0.00942 0.00000 0.00000 0.00078 0.00036 12 4ZZ -0.03092 0.00000 0.00000 -0.01687 -0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01632 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01632 0.00000 0.00000 16 2 N 1S 0.05268 0.00000 0.00000 -0.00293 0.00167 17 2S -0.14033 0.00000 0.00000 -0.00296 -0.00340 18 2PX 0.00000 0.25001 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.25001 0.00000 0.00000 20 2PZ -0.03317 0.00000 0.00000 -0.21894 -0.00498 21 3S -0.21801 0.00000 0.00000 0.07390 -0.00042 22 3PX 0.00000 0.15659 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.15659 0.00000 0.00000 24 3PZ -0.07390 0.00000 0.00000 -0.10620 -0.00132 25 4XX -0.00042 0.00000 0.00000 0.00132 0.00016 26 4YY -0.00042 0.00000 0.00000 0.00132 0.00016 27 4ZZ 0.01825 0.00000 0.00000 -0.01389 -0.00064 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01632 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01632 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00009 0.00389 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00170 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 16 2 N 1S 0.00167 -0.01087 0.00000 0.00000 0.00000 17 2S -0.00340 0.02553 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02606 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02606 20 2PZ -0.00498 0.02781 0.00000 0.00000 0.00000 21 3S -0.00042 0.01825 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01632 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01632 24 3PZ -0.00132 0.01389 0.00000 0.00000 0.00000 25 4XX 0.00016 -0.00064 0.00000 0.00000 0.00000 26 4YY 0.00016 -0.00064 0.00000 0.00000 0.00000 27 4ZZ -0.00064 0.00139 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00170 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00170 16 17 18 19 20 16 2 N 1S 2.07711 17 2S -0.17147 0.54350 18 2PX 0.00000 0.00000 0.39915 19 2PY 0.00000 0.00000 0.00000 0.39915 20 2PZ 0.05018 -0.08921 0.00000 0.00000 0.52888 21 3S -0.26723 0.61497 0.00000 0.00000 -0.31063 22 3PX 0.00000 0.00000 0.25001 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.25001 0.00000 24 3PZ 0.02299 -0.04282 0.00000 0.00000 0.23576 25 4XX -0.01102 -0.01061 0.00000 0.00000 -0.00253 26 4YY -0.01102 -0.01061 0.00000 0.00000 -0.00253 27 4ZZ -0.00967 -0.01167 0.00000 0.00000 0.04129 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02606 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02606 0.00000 21 22 23 24 25 21 3S 0.79232 22 3PX 0.00000 0.15659 23 3PY 0.00000 0.00000 0.15659 24 3PZ -0.13517 0.00000 0.00000 0.10991 25 4XX -0.00942 0.00000 0.00000 -0.00078 0.00036 26 4YY -0.00942 0.00000 0.00000 -0.00078 0.00036 27 4ZZ -0.03092 0.00000 0.00000 0.01687 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01632 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01632 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00009 0.00389 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00170 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07711 2 2S -0.03810 0.54350 3 2PX 0.00000 0.00000 0.39915 4 2PY 0.00000 0.00000 0.00000 0.39915 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52888 6 3S -0.04593 0.47692 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12983 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12983 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12243 10 4XX -0.00056 -0.00675 0.00000 0.00000 0.00000 11 4YY -0.00056 -0.00675 0.00000 0.00000 0.00000 12 4ZZ -0.00049 -0.00742 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00003 0.00000 0.00000 -0.00041 17 2S 0.00003 -0.00191 0.00000 0.00000 0.01590 18 2PX 0.00000 0.00000 0.01652 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01652 0.00000 20 2PZ -0.00041 0.01590 0.00000 0.00000 0.08892 21 3S 0.00215 -0.03467 0.00000 0.00000 -0.00639 22 3PX 0.00000 0.00000 0.03954 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.03954 0.00000 24 3PZ 0.00028 0.00138 0.00000 0.00000 0.04755 25 4XX 0.00000 -0.00014 0.00000 0.00000 -0.00034 26 4YY 0.00000 -0.00014 0.00000 0.00000 -0.00034 27 4ZZ -0.00032 0.00652 0.00000 0.00000 0.00918 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00314 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00314 0.00000 6 7 8 9 10 6 3S 0.79232 7 3PX 0.00000 0.15659 8 3PY 0.00000 0.00000 0.15659 9 3PZ 0.00000 0.00000 0.00000 0.10991 10 4XX -0.00631 0.00000 0.00000 0.00000 0.00036 11 4YY -0.00631 0.00000 0.00000 0.00000 0.00012 12 4ZZ -0.02073 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00215 0.00000 0.00000 0.00028 0.00000 17 2S -0.03467 0.00000 0.00000 0.00138 -0.00014 18 2PX 0.00000 0.03954 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.03954 0.00000 0.00000 20 2PZ -0.00639 0.00000 0.00000 0.04755 -0.00034 21 3S -0.10381 0.00000 0.00000 -0.04287 -0.00009 22 3PX 0.00000 0.07456 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07456 0.00000 0.00000 24 3PZ -0.04287 0.00000 0.00000 0.02448 -0.00053 25 4XX -0.00009 0.00000 0.00000 -0.00053 0.00001 26 4YY -0.00009 0.00000 0.00000 -0.00053 0.00000 27 4ZZ 0.00614 0.00000 0.00000 0.00606 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00299 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00299 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00036 12 4ZZ -0.00003 0.00389 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00170 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 16 2 N 1S 0.00000 -0.00032 0.00000 0.00000 0.00000 17 2S -0.00014 0.00652 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00314 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00314 20 2PZ -0.00034 0.00918 0.00000 0.00000 0.00000 21 3S -0.00009 0.00614 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00299 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00299 24 3PZ -0.00053 0.00606 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00065 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00048 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 17 18 19 20 16 2 N 1S 2.07711 17 2S -0.03810 0.54350 18 2PX 0.00000 0.00000 0.39915 19 2PY 0.00000 0.00000 0.00000 0.39915 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.52888 21 3S -0.04593 0.47692 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12983 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12983 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12243 25 4XX -0.00056 -0.00675 0.00000 0.00000 0.00000 26 4YY -0.00056 -0.00675 0.00000 0.00000 0.00000 27 4ZZ -0.00049 -0.00742 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.79232 22 3PX 0.00000 0.15659 23 3PY 0.00000 0.00000 0.15659 24 3PZ 0.00000 0.00000 0.00000 0.10991 25 4XX -0.00631 0.00000 0.00000 0.00000 0.00036 26 4YY -0.00631 0.00000 0.00000 0.00000 0.00012 27 4ZZ -0.02073 0.00000 0.00000 0.00000 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00036 27 4ZZ -0.00003 0.00389 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00170 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 Gross orbital populations: 1 1 1 N 1S 1.99321 2 2S 0.94834 3 2PX 0.58818 4 2PY 0.58818 5 2PZ 0.80538 6 3S 1.01033 7 3PX 0.40352 8 3PY 0.40352 9 3PZ 0.26816 10 4XX -0.01433 11 4YY -0.01433 12 4ZZ 0.00325 13 4XY 0.00000 14 4XZ 0.00831 15 4YZ 0.00831 16 2 N 1S 1.99321 17 2S 0.94834 18 2PX 0.58818 19 2PY 0.58818 20 2PZ 0.80538 21 3S 1.01033 22 3PX 0.40352 23 3PY 0.40352 24 3PZ 0.26816 25 4XX -0.01433 26 4YY -0.01433 27 4ZZ 0.00325 28 4XY 0.00000 29 4XZ 0.00831 30 4YZ 0.00831 Condensed to atoms (all electrons): 1 2 1 N 6.609526 0.390474 2 N 0.390474 6.609526 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 49.0529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7380 YY= -10.7380 ZZ= -11.5519 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2713 YY= 0.2713 ZZ= -0.5426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0625 YYYY= -9.0625 ZZZZ= -42.6950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0208 XXZZ= -8.2593 YYZZ= -8.2593 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.852120230065D+01 E-N=-2.920099858334D+02 KE= 1.075617162551D+02 Symmetry AG KE= 5.216131108515D+01 Symmetry B1G KE= 5.213151286294D-35 Symmetry B2G KE= 3.242792618834D-32 Symmetry B3G KE=-1.141927960095D-32 Symmetry AU KE= 1.501148111126D-34 Symmetry B1U KE= 4.890460409957D+01 Symmetry B2U KE= 3.247900535197D+00 Symmetry B3U KE= 3.247900535197D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.499821 21.974289 2 (SGU)--O -14.499559 21.976717 3 (SGG)--O -0.967347 2.120027 4 (SGU)--O -0.625841 2.475585 5 (SGG)--O -0.411976 1.986340 6 (PIU)--O -0.389895 1.623950 7 (PIU)--O -0.389895 1.623950 8 (PIG)--V -0.129100 2.083340 9 (PIG)--V -0.129100 2.083340 10 (SGU)--V 0.176973 2.806052 11 (SGU)--V 0.608910 2.552711 12 (SGG)--V 0.622990 1.850017 13 (PIU)--V 0.633604 2.643926 14 (PIU)--V 0.633604 2.643926 15 (SGG)--V 0.684784 2.046820 16 (PIG)--V 0.722015 2.542266 17 (PIG)--V 0.722015 2.542266 18 (SGU)--V 1.068977 2.088882 19 (PIU)--V 1.404837 2.599965 20 (PIU)--V 1.404837 2.599965 21 (DLTG)--V 1.548812 2.671572 22 (DLTG)--V 1.548813 2.671572 23 (DLTU)--V 1.795798 2.945063 24 (DLTU)--V 1.795799 2.945063 25 (SGG)--V 2.000138 3.623725 26 (PIG)--V 2.289256 3.522425 27 (PIG)--V 2.289256 3.522425 28 (SGU)--V 2.643908 4.319575 29 (SGG)--V 3.190811 8.841647 30 (SGU)--V 3.497917 9.098455 Total kinetic energy from orbitals= 1.075617162551D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99991 -14.38442 2 N 1 S Val( 2S) 1.80285 -0.76233 3 N 1 S Ryd( 3S) 0.00977 0.87011 4 N 1 S Ryd( 4S) 0.00000 3.28718 5 N 1 px Val( 2p) 0.99765 -0.25424 6 N 1 px Ryd( 3p) 0.00022 0.67658 7 N 1 py Val( 2p) 0.99765 -0.25424 8 N 1 py Ryd( 3p) 0.00022 0.67658 9 N 1 pz Val( 2p) 1.18317 -0.22940 10 N 1 pz Ryd( 3p) 0.00253 0.67965 11 N 1 dxy Ryd( 3d) 0.00000 1.67230 12 N 1 dxz Ryd( 3d) 0.00214 1.84302 13 N 1 dyz Ryd( 3d) 0.00214 1.84302 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67231 15 N 1 dz2 Ryd( 3d) 0.00178 2.28464 16 N 2 S Cor( 1S) 1.99991 -14.38442 17 N 2 S Val( 2S) 1.80285 -0.76233 18 N 2 S Ryd( 3S) 0.00977 0.87011 19 N 2 S Ryd( 4S) 0.00000 3.28718 20 N 2 px Val( 2p) 0.99765 -0.25424 21 N 2 px Ryd( 3p) 0.00022 0.67658 22 N 2 py Val( 2p) 0.99765 -0.25424 23 N 2 py Ryd( 3p) 0.00022 0.67658 24 N 2 pz Val( 2p) 1.18317 -0.22940 25 N 2 pz Ryd( 3p) 0.00253 0.67965 26 N 2 dxy Ryd( 3d) 0.00000 1.67230 27 N 2 dxz Ryd( 3d) 0.00214 1.84302 28 N 2 dyz Ryd( 3d) 0.00214 1.84302 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67231 30 N 2 dz2 Ryd( 3d) 0.00178 2.28464 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99991 4.98132 0.01878 7.00000 N 2 0.00000 1.99991 4.98132 0.01878 7.00000 ======================================================================= * Total * 0.00000 3.99981 9.96264 0.03755 14.00000 Natural Population -------------------------------------------------------- Core 3.99981 ( 99.9953% of 4) Valence 9.96264 ( 99.6264% of 10) Natural Minimal Basis 13.96245 ( 99.7318% of 14) Natural Rydberg Basis 0.03755 ( 0.2682% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.80)2p( 3.18)3S( 0.01)3d( 0.01) N 2 [core]2S( 1.80)2p( 3.18)3S( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99784 0.00216 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99981 ( 99.995% of 4) Valence Lewis 9.99803 ( 99.980% of 10) ================== ============================ Total Lewis 13.99784 ( 99.985% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00216 ( 0.015% of 14) ================== ============================ Total non-Lewis 0.00216 ( 0.015% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) 0.0000 -0.4409 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 0.8910 0.0382 0.0000 0.0000 0.0000 0.0000 -0.0403 ( 50.00%) 0.7071* N 2 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) 0.0000 -0.4409 0.0931 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8910 -0.0382 0.0000 0.0000 0.0000 0.0000 -0.0403 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0462 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0462 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 -0.0462 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0462 0.0000 0.0000 4. (1.99991) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) N 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99901) LP ( 1) N 1 s( 80.52%)p 0.24( 19.48%)d 0.00( 0.01%) -0.0001 0.8970 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.4413 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0084 7. (1.99901) LP ( 1) N 2 s( 80.52%)p 0.24( 19.48%)d 0.00( 0.01%) -0.0001 0.8970 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4413 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0084 8. (0.00106) RY*( 1) N 1 s( 3.44%)p27.92( 95.93%)d 0.18( 0.63%) 0.0000 0.0241 0.1816 -0.0281 0.0000 0.0000 0.0000 0.0000 -0.0454 0.9784 0.0000 0.0000 0.0000 0.0000 0.0793 9. (0.00001) RY*( 2) N 1 s( 2.35%)p 0.35( 0.81%)d41.19( 96.83%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) N 1 s( 95.79%)p 0.04( 4.21%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 97.61%)p 0.00( 0.03%)d 0.02( 2.37%) 18. (0.00106) RY*( 1) N 2 s( 3.44%)p27.92( 95.93%)d 0.18( 0.63%) 0.0000 0.0241 0.1816 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0454 -0.9784 0.0000 0.0000 0.0000 0.0000 0.0793 19. (0.00001) RY*( 2) N 2 s( 2.35%)p 0.35( 0.81%)d41.19( 96.83%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) N 2 s( 95.79%)p 0.04( 4.21%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 97.61%)p 0.00( 0.03%)d 0.02( 2.37%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) ( 50.00%) -0.7071* N 2 s( 20.30%)p 3.92( 79.54%)d 0.01( 0.16%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 18. RY*( 1) N 2 1.11 15.11 0.116 5. CR ( 1) N 2 / 8. RY*( 1) N 1 1.11 15.11 0.116 6. LP ( 1) N 1 / 18. RY*( 1) N 2 1.30 1.44 0.039 7. LP ( 1) N 2 / 8. RY*( 1) N 1 1.30 1.44 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.81405 2. BD ( 2) N 1 - N 2 2.00000 -0.38989 3. BD ( 3) N 1 - N 2 2.00000 -0.38989 4. CR ( 1) N 1 1.99991 -14.38456 18(v) 5. CR ( 1) N 2 1.99991 -14.38456 8(v) 6. LP ( 1) N 1 1.99901 -0.70897 18(v) 7. LP ( 1) N 2 1.99901 -0.70897 8(v) 8. RY*( 1) N 1 0.00106 0.72838 9. RY*( 2) N 1 0.00001 2.29328 10. RY*( 3) N 1 0.00000 0.67764 11. RY*( 4) N 1 0.00000 0.67764 12. RY*( 5) N 1 0.00001 0.83646 13. RY*( 6) N 1 0.00000 1.67230 14. RY*( 7) N 1 0.00000 1.84125 15. RY*( 8) N 1 0.00000 1.84125 16. RY*( 9) N 1 0.00000 1.67231 17. RY*( 10) N 1 0.00000 3.24414 18. RY*( 1) N 2 0.00106 0.72838 19. RY*( 2) N 2 0.00001 2.29328 20. RY*( 3) N 2 0.00000 0.67764 21. RY*( 4) N 2 0.00000 0.67764 22. RY*( 5) N 2 0.00001 0.83646 23. RY*( 6) N 2 0.00000 1.67230 24. RY*( 7) N 2 0.00000 1.84125 25. RY*( 8) N 2 0.00000 1.84125 26. RY*( 9) N 2 0.00000 1.67231 27. RY*( 10) N 2 0.00000 3.24414 28. BD*( 1) N 1 - N 2 0.00000 0.28749 29. BD*( 2) N 1 - N 2 0.00000 -0.11717 30. BD*( 3) N 1 - N 2 0.00000 -0.11717 ------------------------------- Total Lewis 13.99784 ( 99.9846%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00216 ( 0.0154%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.327568028 2 7 0.000000000 0.000000000 -0.327568028 ------------------------------------------------------------------- Cartesian Forces: Max 0.327568028 RMS 0.189121489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.327568028 RMS 0.327568028 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.45621 ITU= 0 Eigenvalues --- 0.45621 RFO step: Lambda=-1.71060990D-01 EMin= 4.56205418D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64562 -0.32757 0.00000 -0.30000 -0.30000 2.34562 Item Value Threshold Converged? Maximum Force 0.327568 0.000450 NO RMS Force 0.327568 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-7.774116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.620623 2 7 0 0.000000 0.000000 0.620623 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.620623 2 7 0 0.000000 0.000000 -0.620623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 46.8497737 46.8497737 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 20.8900296373 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.08D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -109.485627088 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0147 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.255007733 2 7 0.000000000 0.000000000 -0.255007733 ------------------------------------------------------------------- Cartesian Forces: Max 0.255007733 RMS 0.147228783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.255007733 RMS 0.255007733 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.10D-02 DEPred=-7.77D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.24187 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24187 RFO step: Lambda= 0.00000000D+00 EMin= 2.41867650D-01 Quartic linear search produced a step of 0.90079. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.07023713 Iteration 2 RMS(Cart)= 0.04966515 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.27D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34562 -0.25501 -0.27024 0.00000 -0.27024 2.07538 Item Value Threshold Converged? Maximum Force 0.255008 0.000450 NO RMS Force 0.255008 0.000300 NO Maximum Displacement 0.135119 0.001800 NO RMS Displacement 0.191087 0.001200 NO Predicted change in Energy=-6.008099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.549122 2 7 0 0.000000 0.000000 0.549122 --------------------------------------------------------------------- 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 0.549122 2 7 0 0.000000 0.000000 -0.549122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.8448138 59.8448138 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 23.6101402812 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.15D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -109.523975926 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.022526794 2 7 0.000000000 0.000000000 0.022526794 ------------------------------------------------------------------- Cartesian Forces: Max 0.022526794 RMS 0.013005851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022526794 RMS 0.022526794 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.83D-02 DEPred=-6.01D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.1071D-01 Trust test= 6.38D-01 RLast= 2.70D-01 DXMaxT set to 8.11D-01 The second derivative matrix: R1 R1 1.02700 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.02700 RFO step: Lambda= 0.00000000D+00 EMin= 1.02700367D+00 Quartic linear search produced a step of -0.05166. Iteration 1 RMS(Cart)= 0.00987233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 0.02253 0.01396 0.00000 0.01396 2.08934 Item Value Threshold Converged? Maximum Force 0.022527 0.000450 NO RMS Force 0.022527 0.000300 NO Maximum Displacement 0.006981 0.001800 NO RMS Displacement 0.009872 0.001200 NO Predicted change in Energy=-2.144150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552816 2 7 0 0.000000 0.000000 0.552816 --------------------------------------------------------------------- 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 0.552816 2 7 0 0.000000 0.000000 -0.552816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0476849 59.0476849 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 23.4523703978 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.35D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -109.524129023 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000394651 2 7 0.000000000 0.000000000 -0.000394651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394651 RMS 0.000227852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000394651 RMS 0.000394651 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.53D-04 DEPred=-2.14D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 1.3634D+00 4.1885D-02 Trust test= 7.14D-01 RLast= 1.40D-02 DXMaxT set to 8.11D-01 The second derivative matrix: R1 R1 1.64175 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.64175 RFO step: Lambda= 0.00000000D+00 EMin= 1.64175041D+00 Quartic linear search produced a step of -0.01767. Iteration 1 RMS(Cart)= 0.00017447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.55D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08934 -0.00039 -0.00025 0.00000 -0.00025 2.08909 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000395 0.000300 NO Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.740095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552751 2 7 0 0.000000 0.000000 0.552751 --------------------------------------------------------------------- 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 0.552751 2 7 0 0.000000 0.000000 -0.552751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0616333 59.0616333 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 23.4551402296 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: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -109.524129072 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000056 2 7 0.000000000 0.000000000 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000056 RMS 0.000000032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000056 RMS 0.000000056 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 DE= -4.87D-08 DEPred=-4.74D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.47D-04 DXMaxT set to 8.11D-01 The second derivative matrix: R1 R1 1.64175 ITU= 0 1 Eigenvalues --- 1.64175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.44249065D-15. DidBck=F Rises=F RFO-DIIS coefs: 0.99986 0.00014 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-24 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.388246D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552751 2 7 0 0.000000 0.000000 0.552751 --------------------------------------------------------------------- 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 0.552751 2 7 0 0.000000 0.000000 -0.552751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0616333 59.0616333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42687 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78520 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59369 2.59369 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 -- -14.44677 -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 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53485 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06241 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 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53485 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06241 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 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42687 -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 0.00000 0.00000 0.00000 0.50483 0.00000 4 2PY 0.45359 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 3.85298 7 3PX 0.00000 0.00000 0.00000 0.55954 0.00000 8 3PY 0.23422 0.00000 0.55954 0.00000 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58355 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 15 4YZ -0.03878 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 0.00000 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.45359 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 -3.85298 22 3PX 0.00000 0.00000 0.00000 -0.55954 0.00000 23 3PY 0.23422 0.00000 -0.55954 0.00000 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58355 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.03878 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 0.75116 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45989 0.00000 0.00000 -0.73280 0.00000 3 2PX 0.00000 0.00000 0.63285 0.00000 0.00000 4 2PY 0.00000 0.63285 0.00000 0.00000 -0.68548 5 2PZ -0.36276 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31151 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 8 3PY 0.00000 -0.62768 0.00000 0.00000 1.21683 9 3PZ 0.89042 0.00000 0.00000 0.38360 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 0.15519 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 0.00000 15 4YZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45989 0.00000 0.00000 -0.73280 0.00000 18 2PX 0.00000 0.00000 0.63285 0.00000 0.00000 19 2PY 0.00000 0.63285 0.00000 0.00000 0.68548 20 2PZ 0.36276 0.00000 0.00000 0.37660 0.00000 21 3S -0.31151 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 0.00000 23 3PY 0.00000 -0.62768 0.00000 0.00000 -1.21683 24 3PZ -0.89042 0.00000 0.00000 -0.38360 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 0.15519 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 0.00000 30 4YZ 0.00000 0.08311 0.00000 0.00000 -0.04693 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75116 0.78520 1.23891 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24425 -1.27265 0.00000 0.00000 3 2PX -0.68548 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000 6 3S 0.00000 1.24274 6.89710 0.00000 0.00000 7 3PX 1.21683 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01565 -3.12453 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.56505 0.00000 11 4YY 0.00000 -0.01368 -0.23158 -0.56505 0.00000 12 4ZZ 0.00000 -0.31293 0.01061 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.65246 14 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000 17 2S 0.00000 0.24425 1.27265 0.00000 0.00000 18 2PX 0.68548 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000 21 3S 0.00000 -1.24274 -6.89710 0.00000 0.00000 22 3PX -1.21683 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01565 -3.12453 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.56505 0.00000 26 4YY 0.00000 0.01368 0.23158 -0.56505 0.00000 27 4ZZ 0.00000 0.31293 -0.01061 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.65246 29 4XZ -0.04693 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 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 0.67400 0.00000 0.66677 11 4YY 0.00000 0.00000 -0.67400 0.00000 0.66677 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.00000 0.77827 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 0.12547 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 -0.67400 0.00000 0.66677 26 4YY 0.00000 0.00000 0.67400 0.00000 0.66677 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 0.00000 -0.77827 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 -- 2.59369 2.59369 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 0.43796 1.27467 0.54797 3 2PX -0.23456 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23456 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08742 -0.13975 0.41626 6 3S 0.00000 0.00000 3.22495 0.81713 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 -1.72697 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 -1.09206 -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 -0.43796 1.27467 -0.54797 18 2PX 0.23456 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23456 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08742 0.13975 0.41626 21 3S 0.00000 0.00000 -3.22495 0.81713 -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 -1.72697 -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 -1.09206 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 0.61855 6 3S -0.25414 0.56010 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256 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 -0.08568 0.20256 0.00000 0.00000 -0.43504 21 3S 0.05657 -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 0.87709 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18690 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05657 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 -0.26731 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 0.61855 21 3S -0.25414 0.56010 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18690 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47981 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 0.61855 6 3S -0.04368 0.43436 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 0.87709 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 -0.16829 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 0.61855 21 3S -0.04368 0.43436 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87709 22 3PX 0.00000 0.10972 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 6.450367 0.549633 2 N 0.549633 6.450367 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): = 38.8469 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= -30.5672 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= 2.345514022956D+01 E-N=-3.026345170914D+02 KE= 1.084740539956D+02 Symmetry AG KE= 5.302686185182D+01 Symmetry B1G KE= 1.382915133268D-34 Symmetry B2G KE= 1.290563414571D-32 Symmetry B3G KE= 4.873577860557D-33 Symmetry AU KE= 4.501330399392D-34 Symmetry B1U KE= 4.865763868037D+01 Symmetry B2U KE= 3.394776731704D+00 Symmetry B3U KE= 3.394776731704D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954601 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123833 2.539914 4 (SGU)--O -0.553423 2.357952 5 (PIU)--O -0.462399 1.697388 6 (PIU)--O -0.462399 1.697388 7 (SGG)--O -0.426875 2.018916 8 (PIG)--V -0.024121 2.078649 9 (PIG)--V -0.024121 2.078649 10 (SGU)--V 0.413659 1.621594 11 (SGG)--V 0.591051 1.502009 12 (PIU)--V 0.605902 2.341449 13 (PIU)--V 0.605902 2.341449 14 (SGG)--V 0.640052 2.074477 15 (PIG)--V 0.751158 2.680767 16 (PIG)--V 0.751158 2.680767 17 (SGU)--V 0.785202 3.559784 18 (SGU)--V 1.238912 2.872846 19 (DLTG)--V 1.449912 2.592486 20 (DLTG)--V 1.449912 2.592486 21 (PIU)--V 1.547999 2.994391 22 (PIU)--V 1.547999 2.994391 23 (DLTU)--V 1.939012 3.095256 24 (DLTU)--V 1.939012 3.095256 25 (SGG)--V 2.404335 4.078026 26 (PIG)--V 2.593694 3.925276 27 (PIG)--V 2.593694 3.925276 28 (SGU)--V 2.816728 5.872772 29 (SGG)--V 3.289401 8.512733 30 (SGU)--V 3.588181 9.618842 Total kinetic energy from orbitals= 1.084740539956D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67328 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 2.55318 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 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67328 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 2.55318 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 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)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 -1.24060 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 1.91883 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 1.91883 28. BD*( 1) N 1 - N 2 0.00000 0.89834 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|N2|RR1210|05-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full)||Title Card Requir ed||0,1|N,0.,0.,-0.5527505478|N,0.,0.,0.5527505478||Version=EM64W-G09R evD.01|State=1-SGG|HF=-109.5241291|RMSD=9.938e-009|RMSF=3.207e-008|Dip ole=0.,0.,0.|Quadrupole=0.38614,0.38614,-0.77228,0.,0.,0.|PG=D*H [C*(N 1.N1)]||@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 12:18:03 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.5527505478 N,0,0.,0.,0.5527505478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.552751 2 7 0 0.000000 0.000000 0.552751 --------------------------------------------------------------------- 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 0.552751 2 7 0 0.000000 0.000000 -0.552751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0616333 59.0616333 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 23.4551402296 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: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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) = -109.524129072 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970195. 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 8.13D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.33D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.54D-07 2.02D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.62D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42687 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75116 0.75116 0.78520 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59369 2.59369 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 -- -14.44677 -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 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53485 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06241 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 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53485 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06241 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 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42687 -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 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12329 6 3S 0.00000 0.34074 0.00000 0.00000 3.85298 7 3PX 0.00000 0.00000 0.55954 0.00000 0.00000 8 3PY 0.23422 0.00000 0.00000 0.55954 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58355 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12329 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85298 22 3PX 0.00000 0.00000 -0.55954 0.00000 0.00000 23 3PY 0.23422 0.00000 0.00000 -0.55954 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58355 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75116 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45989 0.00000 0.00000 -0.73280 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 5 2PZ -0.36276 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31151 0.00000 0.00000 1.03742 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89042 0.00000 0.00000 0.38360 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 0.15519 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45989 0.00000 0.00000 -0.73280 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 20 2PZ 0.36276 0.00000 0.00000 0.37660 0.00000 21 3S -0.31151 0.00000 0.00000 1.03742 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89042 0.00000 0.00000 -0.38360 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 0.15519 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 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0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450367 0.549633 2 N 0.549633 6.450367 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): = 38.8469 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= -30.5672 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= 2.345514022956D+01 E-N=-3.026345172315D+02 KE= 1.084740540991D+02 Symmetry AG KE= 5.302686189200D+01 Symmetry B1G KE= 1.382915142642D-34 Symmetry B2G KE= 8.408856127637D-33 Symmetry B3G KE= 8.009884019393D-33 Symmetry AU KE= 4.501330035975D-34 Symmetry B1U KE= 4.865763870065D+01 Symmetry B2U KE= 3.394776753217D+00 Symmetry B3U KE= 3.394776753217D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954601 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123833 2.539914 4 (SGU)--O -0.553423 2.357952 5 (PIU)--O -0.462399 1.697388 6 (PIU)--O -0.462399 1.697388 7 (SGG)--O -0.426875 2.018916 8 (PIG)--V -0.024121 2.078649 9 (PIG)--V -0.024121 2.078649 10 (SGU)--V 0.413659 1.621594 11 (SGG)--V 0.591051 1.502009 12 (PIU)--V 0.605902 2.341449 13 (PIU)--V 0.605902 2.341449 14 (SGG)--V 0.640052 2.074477 15 (PIG)--V 0.751158 2.680767 16 (PIG)--V 0.751158 2.680767 17 (SGU)--V 0.785202 3.559784 18 (SGU)--V 1.238912 2.872846 19 (DLTG)--V 1.449912 2.592486 20 (DLTG)--V 1.449912 2.592486 21 (PIU)--V 1.547999 2.994391 22 (PIU)--V 1.547999 2.994391 23 (DLTU)--V 1.939012 3.095256 24 (DLTU)--V 1.939012 3.095256 25 (SGG)--V 2.404335 4.078026 26 (PIG)--V 2.593694 3.925276 27 (PIG)--V 2.593694 3.925276 28 (SGU)--V 2.816728 5.872772 29 (SGG)--V 3.289401 8.512733 30 (SGU)--V 3.588181 9.618842 Total kinetic energy from orbitals= 1.084740540991D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.332 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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91131 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67328 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67328 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 2.55318 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 0.67328 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67328 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 2.55318 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 -0.0674 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0674 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)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 -1.24060 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 1.91883 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 1.91883 28. BD*( 1) N 1 - N 2 0.00000 0.89834 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 --- 0.0006 0.0006 0.0011 4.9478 4.9478 2457.6559 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 -- 2457.6559 Red. masses -- 14.0031 Frc consts -- 49.8328 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 30.55691 30.55691 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) 2.83451 Rotational constant (GHZ): 59.061633 Zero-point vibrational energy 14700.0 (Joules/Mol) 3.51340 (Kcal/Mol) Vibrational temperatures: 3536.01 (Kelvin) Zero-point correction= 0.005599 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008904 Thermal correction to Gibbs Free Energy= -0.012851 Sum of electronic and zero-point Energies= -109.518530 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515225 Sum of electronic and thermal Free Energies= -109.536980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.995 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 0.814576D+06 5.910932 13.610423 Total V=0 0.306384D+09 8.486265 19.540348 Vib (Bot) 0.265870D-02 -2.575331 -5.929918 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 0.525929D+02 1.720927 3.962581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000000018 2 7 0.000000000 0.000000000 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000018 RMS 0.000000010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000018 RMS 0.000000018 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.60039 ITU= 0 Eigenvalues --- 1.60039 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.37D-25 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 0.00000 0.00000 0.00000 0.00000 2.08909 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.718076D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|N2|RR1210|05-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|N,0.,0.,-0.5527505478|N,0.,0.,0.55 27505478||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241291|RMSD=1. 926e-009|RMSF=1.018e-008|ZeroPoint=0.005599|Thermal=0.0079595|Dipole=0 .,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|Polar=6.1378285,0.,6.1378285,0.,0.,13.3324477|PG=D*H [C*(N1.N1)]|N Imag=0||0.00000649,0.,0.00000649,0.,0.,1.60039430,-0.00000649,0.,0.,0. 00000649,0.,-0.00000649,0.,0.,0.00000649,0.,0.,-1.60039430,0.,0.,1.600 39430||0.,0.,0.00000002,0.,0.,-0.00000002|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 12:18:10 2016.