Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2019 ****************************************** %chk=C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP_N2_optimis ed.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.5198 1.53251 0. N -0.5502 1.53251 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 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 0.519796 1.532508 0.000000 2 7 0 -0.550204 1.532508 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.535000 2 7 0 0.000000 0.000000 -0.535000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 63.0458134 63.0458134 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 24.2333488046 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 5.43D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.520207344 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0076 ********************************************************************** 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 -- -14.43835 -14.43611 -1.14505 -0.54358 -0.47384 Alpha occ. eigenvalues -- -0.47384 -0.42813 Alpha virt. eigenvalues -- -0.00674 -0.00674 0.42779 0.58220 0.59872 Alpha virt. eigenvalues -- 0.59872 0.64140 0.75765 0.75765 0.83156 Alpha virt. eigenvalues -- 1.27789 1.43881 1.43881 1.58082 1.58082 Alpha virt. eigenvalues -- 1.96157 1.96157 2.43141 2.62940 2.62940 Alpha virt. eigenvalues -- 2.89665 3.29604 3.61916 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.43835 -14.43611 -1.14505 -0.54358 -0.47384 1 1 N 1S 0.70187 0.70214 -0.16327 -0.15115 0.00000 2 2S 0.02491 0.02494 0.33828 0.32824 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45530 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00128 -0.00255 -0.23681 0.22280 0.00000 6 3S 0.00201 0.00614 0.18311 0.53755 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.22708 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00184 -0.03075 0.06726 0.00000 10 4XX -0.00576 -0.00615 -0.01430 -0.00081 0.00000 11 4YY -0.00576 -0.00615 -0.01430 -0.00081 0.00000 12 4ZZ -0.00575 -0.00395 0.02191 -0.03361 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03966 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70187 -0.70214 -0.16327 0.15115 0.00000 17 2S 0.02491 -0.02494 0.33828 -0.32824 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45530 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00128 -0.00255 0.23681 0.22280 0.00000 21 3S 0.00201 -0.00614 0.18311 -0.53755 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.22708 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00184 0.03075 0.06726 0.00000 25 4XX -0.00576 0.00615 -0.01430 0.00081 0.00000 26 4YY -0.00576 0.00615 -0.01430 0.00081 0.00000 27 4ZZ -0.00575 0.00395 0.02191 0.03361 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03966 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 -- -0.47384 -0.42813 -0.00674 -0.00674 0.42779 1 1 N 1S 0.00000 -0.05818 0.00000 0.00000 -0.09593 2 2S 0.00000 0.10558 0.00000 0.00000 0.24324 3 2PX 0.00000 0.00000 0.50234 0.00000 0.00000 4 2PY 0.45530 0.00000 0.00000 0.50234 0.00000 5 2PZ 0.00000 0.45784 0.00000 0.00000 -0.07324 6 3S 0.00000 0.34617 0.00000 0.00000 4.34337 7 3PX 0.00000 0.00000 0.58766 0.00000 0.00000 8 3PY 0.22708 0.00000 0.00000 0.58766 0.00000 9 3PZ 0.00000 0.19053 0.00000 0.00000 -2.77923 10 4XX 0.00000 0.00321 0.00000 0.00000 -0.00125 11 4YY 0.00000 0.00321 0.00000 0.00000 -0.00125 12 4ZZ 0.00000 -0.02938 0.00000 0.00000 0.05521 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01357 0.00000 0.00000 15 4YZ -0.03966 0.00000 0.00000 0.01357 0.00000 16 2 N 1S 0.00000 -0.05818 0.00000 0.00000 0.09593 17 2S 0.00000 0.10558 0.00000 0.00000 -0.24324 18 2PX 0.00000 0.00000 -0.50234 0.00000 0.00000 19 2PY 0.45530 0.00000 0.00000 -0.50234 0.00000 20 2PZ 0.00000 -0.45784 0.00000 0.00000 -0.07324 21 3S 0.00000 0.34617 0.00000 0.00000 -4.34337 22 3PX 0.00000 0.00000 -0.58766 0.00000 0.00000 23 3PY 0.22708 0.00000 0.00000 -0.58766 0.00000 24 3PZ 0.00000 -0.19053 0.00000 0.00000 -2.77923 25 4XX 0.00000 0.00321 0.00000 0.00000 0.00125 26 4YY 0.00000 0.00321 0.00000 0.00000 0.00125 27 4ZZ 0.00000 -0.02938 0.00000 0.00000 -0.05521 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01357 0.00000 0.00000 30 4YZ 0.03966 0.00000 0.00000 0.01357 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.58220 0.59872 0.59872 0.64140 0.75765 1 1 N 1S 0.02768 0.00000 0.00000 0.01014 0.00000 2 2S 0.42158 0.00000 0.00000 -0.74862 0.00000 3 2PX 0.00000 0.00000 -0.62216 0.00000 -0.68906 4 2PY 0.00000 -0.62216 0.00000 0.00000 0.00000 5 2PZ -0.36632 0.00000 0.00000 -0.36299 0.00000 6 3S -0.24653 0.00000 0.00000 1.04982 0.00000 7 3PX 0.00000 0.00000 0.62609 0.00000 1.24319 8 3PY 0.00000 0.62609 0.00000 0.00000 0.00000 9 3PZ 0.93690 0.00000 0.00000 0.33476 0.00000 10 4XX 0.04172 0.00000 0.00000 -0.15190 0.00000 11 4YY 0.04172 0.00000 0.00000 -0.15190 0.00000 12 4ZZ 0.13639 0.00000 0.00000 -0.18801 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.08446 0.00000 -0.05838 15 4YZ 0.00000 0.08446 0.00000 0.00000 0.00000 16 2 N 1S 0.02768 0.00000 0.00000 0.01014 0.00000 17 2S 0.42158 0.00000 0.00000 -0.74862 0.00000 18 2PX 0.00000 0.00000 -0.62216 0.00000 0.68906 19 2PY 0.00000 -0.62216 0.00000 0.00000 0.00000 20 2PZ 0.36632 0.00000 0.00000 0.36299 0.00000 21 3S -0.24653 0.00000 0.00000 1.04982 0.00000 22 3PX 0.00000 0.00000 0.62609 0.00000 -1.24319 23 3PY 0.00000 0.62609 0.00000 0.00000 0.00000 24 3PZ -0.93690 0.00000 0.00000 -0.33476 0.00000 25 4XX 0.04172 0.00000 0.00000 -0.15190 0.00000 26 4YY 0.04172 0.00000 0.00000 -0.15190 0.00000 27 4ZZ 0.13639 0.00000 0.00000 -0.18801 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.08446 0.00000 -0.05838 30 4YZ 0.00000 -0.08446 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75765 0.83156 1.27789 1.43881 1.43881 1 1 N 1S 0.00000 -0.07438 -0.01435 0.00000 0.00000 2 2S 0.00000 -0.31306 -1.26521 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68906 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.70940 0.30714 0.00000 0.00000 6 3S 0.00000 2.06966 7.35893 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.24319 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.39557 -3.27609 0.00000 0.00000 10 4XX 0.00000 -0.01922 -0.24313 0.00000 0.56021 11 4YY 0.00000 -0.01922 -0.24313 0.00000 -0.56021 12 4ZZ 0.00000 -0.32458 0.06809 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.64688 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.05838 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.07438 0.01435 0.00000 0.00000 17 2S 0.00000 0.31306 1.26521 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68906 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.70940 0.30714 0.00000 0.00000 21 3S 0.00000 -2.06966 -7.35893 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.24319 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -0.39557 -3.27609 0.00000 0.00000 25 4XX 0.00000 0.01922 0.24313 0.00000 0.56021 26 4YY 0.00000 0.01922 0.24313 0.00000 -0.56021 27 4ZZ 0.00000 0.32458 -0.06809 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.64688 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.05838 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.58082 1.58082 1.96157 1.96157 2.43141 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.14321 2 2S 0.00000 0.00000 0.00000 0.00000 0.34441 3 2PX 0.28031 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.28031 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.31943 6 3S 0.00000 0.00000 0.00000 0.00000 -0.55595 7 3PX -0.06486 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06486 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.59480 10 4XX 0.00000 0.00000 0.00000 0.68247 0.69441 11 4YY 0.00000 0.00000 0.00000 -0.68247 0.69441 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55827 13 4XY 0.00000 0.00000 0.78805 0.00000 0.00000 14 4XZ 0.59984 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59984 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.14321 17 2S 0.00000 0.00000 0.00000 0.00000 0.34441 18 2PX 0.28031 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.28031 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.31943 21 3S 0.00000 0.00000 0.00000 0.00000 -0.55595 22 3PX -0.06486 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06486 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.59480 25 4XX 0.00000 0.00000 0.00000 -0.68247 0.69441 26 4YY 0.00000 0.00000 0.00000 0.68247 0.69441 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.55827 28 4XY 0.00000 0.00000 -0.78805 0.00000 0.00000 29 4XZ -0.59984 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59984 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.62940 2.62940 2.89665 3.29604 3.61916 1 1 N 1S 0.00000 0.00000 0.01397 -0.23272 -0.36176 2 2S 0.00000 0.00000 0.61770 1.32245 0.48684 3 2PX -0.28844 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.28844 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.19095 -0.14316 0.44885 6 3S 0.00000 0.00000 3.29907 0.79381 4.26711 7 3PX -0.50754 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.50754 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.71053 0.07882 -1.33810 10 4XX 0.00000 0.00000 -0.50937 -0.76729 -1.08499 11 4YY 0.00000 0.00000 -0.50937 -0.76729 -1.08499 12 4ZZ 0.00000 0.00000 1.33324 -1.14868 -1.20088 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.14777 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.14777 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.01397 -0.23272 0.36176 17 2S 0.00000 0.00000 -0.61770 1.32245 -0.48684 18 2PX 0.28844 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.28844 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.19095 0.14316 0.44885 21 3S 0.00000 0.00000 -3.29907 0.79381 -4.26711 22 3PX 0.50754 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.50754 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.71053 -0.07882 -1.33810 25 4XX 0.00000 0.00000 0.50937 -0.76729 1.08499 26 4YY 0.00000 0.00000 0.50937 -0.76729 1.08499 27 4ZZ 0.00000 0.00000 -1.33324 -1.14868 1.20088 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.14777 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.14777 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07700 2 2S -0.15198 0.46912 3 2PX 0.00000 0.00000 0.41460 4 2PY 0.00000 0.00000 0.00000 0.41460 5 2PZ -0.04868 0.08254 0.00000 0.00000 0.63069 6 3S -0.25113 0.55027 0.00000 0.00000 0.46976 7 3PX 0.00000 0.00000 0.20678 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20678 0.00000 9 3PZ -0.03444 0.06351 0.00000 0.00000 0.21901 10 4XX -0.01218 -0.01012 0.00000 0.00000 0.00940 11 4YY -0.01218 -0.01012 0.00000 0.00000 0.00940 12 4ZZ -0.00721 -0.01393 0.00000 0.00000 -0.05222 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03612 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03612 0.00000 16 2 N 1S 0.01363 -0.02357 0.00000 0.00000 0.09319 17 2S -0.02357 0.03567 0.00000 0.00000 -0.20974 18 2PX 0.00000 0.00000 0.41460 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41460 0.00000 20 2PZ -0.09319 0.20974 0.00000 0.00000 -0.43210 21 3S 0.05663 -0.15612 0.00000 0.00000 -0.00924 22 3PX 0.00000 0.00000 0.20678 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20678 0.00000 24 3PZ -0.01140 0.02462 0.00000 0.00000 -0.15905 25 4XX 0.00460 -0.00845 0.00000 0.00000 0.01006 26 4YY 0.00460 -0.00845 0.00000 0.00000 0.01006 27 4ZZ -0.01642 0.03059 0.00000 0.00000 -0.02231 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03612 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03612 0.00000 6 7 8 9 10 6 3S 0.88473 7 3PX 0.00000 0.10313 8 3PY 0.00000 0.00000 0.10313 9 3PZ 0.19294 0.00000 0.00000 0.08355 10 4XX -0.00398 0.00000 0.00000 0.00201 0.00057 11 4YY -0.00398 0.00000 0.00000 0.00201 0.00057 12 4ZZ -0.04852 0.00000 0.00000 -0.01705 -0.00065 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01801 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01801 0.00000 0.00000 16 2 N 1S 0.05663 0.00000 0.00000 0.01140 0.00460 17 2S -0.15612 0.00000 0.00000 -0.02462 -0.00845 18 2PX 0.00000 0.20678 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.20678 0.00000 0.00000 20 2PZ 0.00924 0.00000 0.00000 -0.15905 -0.01006 21 3S -0.27125 0.00000 0.00000 0.04836 -0.00209 22 3PX 0.00000 0.10313 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10313 0.00000 0.00000 24 3PZ -0.04836 0.00000 0.00000 -0.06544 -0.00219 25 4XX -0.00209 0.00000 0.00000 0.00219 0.00042 26 4YY -0.00209 0.00000 0.00000 0.00219 0.00042 27 4ZZ 0.02384 0.00000 0.00000 -0.00804 -0.00085 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01801 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01801 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00065 0.00504 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00315 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00315 16 2 N 1S 0.00460 -0.01642 0.00000 0.00000 0.00000 17 2S -0.00845 0.03059 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03612 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03612 20 2PZ -0.01006 0.02231 0.00000 0.00000 0.00000 21 3S -0.00209 0.02384 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01801 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01801 24 3PZ -0.00219 0.00804 0.00000 0.00000 0.00000 25 4XX 0.00042 -0.00085 0.00000 0.00000 0.00000 26 4YY 0.00042 -0.00085 0.00000 0.00000 0.00000 27 4ZZ -0.00085 0.00046 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 -0.00315 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00315 16 17 18 19 20 16 2 N 1S 2.07700 17 2S -0.15198 0.46912 18 2PX 0.00000 0.00000 0.41460 19 2PY 0.00000 0.00000 0.00000 0.41460 20 2PZ 0.04868 -0.08254 0.00000 0.00000 0.63069 21 3S -0.25113 0.55027 0.00000 0.00000 -0.46976 22 3PX 0.00000 0.00000 0.20678 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20678 0.00000 24 3PZ 0.03444 -0.06351 0.00000 0.00000 0.21901 25 4XX -0.01218 -0.01012 0.00000 0.00000 -0.00940 26 4YY -0.01218 -0.01012 0.00000 0.00000 -0.00940 27 4ZZ -0.00721 -0.01393 0.00000 0.00000 0.05222 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03612 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03612 0.00000 21 22 23 24 25 21 3S 0.88473 22 3PX 0.00000 0.10313 23 3PY 0.00000 0.00000 0.10313 24 3PZ -0.19294 0.00000 0.00000 0.08355 25 4XX -0.00398 0.00000 0.00000 -0.00201 0.00057 26 4YY -0.00398 0.00000 0.00000 -0.00201 0.00057 27 4ZZ -0.04852 0.00000 0.00000 0.01705 -0.00065 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01801 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01801 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00057 27 4ZZ -0.00065 0.00504 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00315 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00315 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07700 2 2S -0.03377 0.46912 3 2PX 0.00000 0.00000 0.41460 4 2PY 0.00000 0.00000 0.00000 0.41460 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63069 6 3S -0.04316 0.42674 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10738 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10738 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11373 10 4XX -0.00061 -0.00644 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00644 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00886 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 -0.00065 0.00000 0.00000 -0.00528 17 2S -0.00065 0.00861 0.00000 0.00000 0.06704 18 2PX 0.00000 0.00000 0.05816 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05816 0.00000 20 2PZ -0.00528 0.06704 0.00000 0.00000 0.15280 21 3S 0.00421 -0.06210 0.00000 0.00000 0.00223 22 3PX 0.00000 0.00000 0.05359 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05359 0.00000 24 3PZ -0.00153 0.01406 0.00000 0.00000 0.01601 25 4XX 0.00001 -0.00112 0.00000 0.00000 -0.00167 26 4YY 0.00001 -0.00112 0.00000 0.00000 -0.00167 27 4ZZ -0.00223 0.01505 0.00000 0.00000 0.00975 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01128 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01128 0.00000 6 7 8 9 10 6 3S 0.88473 7 3PX 0.00000 0.10313 8 3PY 0.00000 0.00000 0.10313 9 3PZ 0.00000 0.00000 0.00000 0.08355 10 4XX -0.00267 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00267 0.00000 0.00000 0.00000 0.00019 12 4ZZ -0.03252 0.00000 0.00000 0.00000 -0.00022 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 0.00421 0.00000 0.00000 -0.00153 0.00001 17 2S -0.06210 0.00000 0.00000 0.01406 -0.00112 18 2PX 0.00000 0.05359 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05359 0.00000 0.00000 20 2PZ 0.00223 0.00000 0.00000 0.01601 -0.00167 21 3S -0.17584 0.00000 0.00000 -0.02919 -0.00071 22 3PX 0.00000 0.06686 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06686 0.00000 0.00000 24 3PZ -0.02919 0.00000 0.00000 -0.00565 -0.00109 25 4XX -0.00071 0.00000 0.00000 -0.00109 0.00008 26 4YY -0.00071 0.00000 0.00000 -0.00109 0.00003 27 4ZZ 0.01098 0.00000 0.00000 0.00333 -0.00024 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00411 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00411 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00022 0.00504 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00315 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00315 16 2 N 1S 0.00001 -0.00223 0.00000 0.00000 0.00000 17 2S -0.00112 0.01505 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01128 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01128 20 2PZ -0.00167 0.00975 0.00000 0.00000 0.00000 21 3S -0.00071 0.01098 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00411 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00411 24 3PZ -0.00109 0.00333 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00024 0.00000 0.00000 0.00000 26 4YY 0.00008 -0.00024 0.00000 0.00000 0.00000 27 4ZZ -0.00024 0.00022 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 0.00139 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00139 16 17 18 19 20 16 2 N 1S 2.07700 17 2S -0.03377 0.46912 18 2PX 0.00000 0.00000 0.41460 19 2PY 0.00000 0.00000 0.00000 0.41460 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.63069 21 3S -0.04316 0.42674 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10738 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10738 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11373 25 4XX -0.00061 -0.00644 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00644 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00886 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 0.88473 22 3PX 0.00000 0.10313 23 3PY 0.00000 0.00000 0.10313 24 3PZ 0.00000 0.00000 0.00000 0.08355 25 4XX -0.00267 0.00000 0.00000 0.00000 0.00057 26 4YY -0.00267 0.00000 0.00000 0.00000 0.00019 27 4ZZ -0.03252 0.00000 0.00000 0.00000 -0.00022 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 0.00057 27 4ZZ -0.00022 0.00504 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00315 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00315 Gross orbital populations: 1 1 1 N 1S 1.99302 2 2S 0.88013 3 2PX 0.64501 4 2PY 0.64501 5 2PZ 0.98363 6 3S 0.97931 7 3PX 0.33506 8 3PY 0.33506 9 3PZ 0.19215 10 4XX -0.01386 11 4YY -0.01386 12 4ZZ -0.00051 13 4XY 0.00000 14 4XZ 0.01993 15 4YZ 0.01993 16 2 N 1S 1.99302 17 2S 0.88013 18 2PX 0.64501 19 2PY 0.64501 20 2PZ 0.98363 21 3S 0.97931 22 3PX 0.33506 23 3PY 0.33506 24 3PZ 0.19215 25 4XX -0.01386 26 4YY -0.01386 27 4ZZ -0.00051 28 4XY 0.00000 29 4XZ 0.01993 30 4YZ 0.01993 Condensed to atoms (all electrons): 1 2 1 N 6.426778 0.573222 2 N 0.573222 6.426778 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): = 37.6932 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= -9.9402 YY= -9.9402 ZZ= -11.5711 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5436 YY= 0.5436 ZZ= -1.0873 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8372 YYYY= -7.8372 ZZZZ= -29.2293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6124 XXZZ= -5.8264 YYZZ= -5.8264 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.423334880459D+01 E-N=-3.043413966445D+02 KE= 1.086935147652D+02 Symmetry AG KE= 5.319860101490D+01 Symmetry B1G KE= 1.527684149880D-34 Symmetry B2G KE= 2.596683511690D-32 Symmetry B3G KE= 2.143130440587D-32 Symmetry AU KE= 5.098661762807D-34 Symmetry B1U KE= 4.863066890871D+01 Symmetry B2U KE= 3.432122420804D+00 Symmetry B3U KE= 3.432122420804D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.438347 21.947998 2 (SGU)--O -14.436107 21.971576 3 (SGG)--O -1.145051 2.635224 4 (SGU)--O -0.543581 2.343759 5 (PIU)--O -0.473836 1.716061 6 (PIU)--O -0.473836 1.716061 7 (SGG)--O -0.428130 2.016079 8 (PIG)--V -0.006737 2.065650 9 (PIG)--V -0.006737 2.065650 10 (SGU)--V 0.427790 1.510569 11 (SGG)--V 0.582202 1.482405 12 (PIU)--V 0.598723 2.293175 13 (PIU)--V 0.598723 2.293175 14 (SGG)--V 0.641397 2.057426 15 (PIG)--V 0.757647 2.711514 16 (PIG)--V 0.757647 2.711514 17 (SGU)--V 0.831560 3.496170 18 (SGU)--V 1.277892 3.081909 19 (DLTG)--V 1.438806 2.586624 20 (DLTG)--V 1.438806 2.586624 21 (PIU)--V 1.580820 3.055456 22 (PIU)--V 1.580820 3.055456 23 (DLTU)--V 1.961569 3.116668 24 (DLTU)--V 1.961569 3.116668 25 (SGG)--V 2.431409 4.184491 26 (PIG)--V 2.629403 3.997798 27 (PIG)--V 2.629403 3.997798 28 (SGU)--V 2.896648 6.240315 29 (SGG)--V 3.296040 8.322435 30 (SGU)--V 3.619158 9.754835 Total kinetic energy from orbitals= 1.086935147652D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99972 -14.19983 2 N 1 S Val( 2S) 1.60098 -0.64619 3 N 1 S Ryd( 3S) 0.02377 0.92613 4 N 1 S Ryd( 4S) 0.00003 3.38254 5 N 1 px Val( 2p) 0.99514 -0.21472 6 N 1 px Ryd( 3p) 0.00001 0.67131 7 N 1 py Val( 2p) 0.99514 -0.21472 8 N 1 py Ryd( 3p) 0.00001 0.67131 9 N 1 pz Val( 2p) 1.36245 -0.17873 10 N 1 pz Ryd( 3p) 0.00746 0.62033 11 N 1 dxy Ryd( 3d) 0.00000 1.70019 12 N 1 dxz Ryd( 3d) 0.00485 2.08641 13 N 1 dyz Ryd( 3d) 0.00485 2.08641 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.70019 15 N 1 dz2 Ryd( 3d) 0.00558 2.60219 16 N 2 S Cor( 1S) 1.99972 -14.19983 17 N 2 S Val( 2S) 1.60098 -0.64619 18 N 2 S Ryd( 3S) 0.02377 0.92613 19 N 2 S Ryd( 4S) 0.00003 3.38254 20 N 2 px Val( 2p) 0.99514 -0.21472 21 N 2 px Ryd( 3p) 0.00001 0.67131 22 N 2 py Val( 2p) 0.99514 -0.21472 23 N 2 py Ryd( 3p) 0.00001 0.67131 24 N 2 pz Val( 2p) 1.36245 -0.17873 25 N 2 pz Ryd( 3p) 0.00746 0.62033 26 N 2 dxy Ryd( 3d) 0.00000 1.70019 27 N 2 dxz Ryd( 3d) 0.00485 2.08641 28 N 2 dyz Ryd( 3d) 0.00485 2.08641 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.70019 30 N 2 dz2 Ryd( 3d) 0.00558 2.60219 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99972 4.95371 0.04657 7.00000 N 2 0.00000 1.99972 4.95371 0.04657 7.00000 ======================================================================= * Total * 0.00000 3.99945 9.90742 0.09314 14.00000 Natural Population -------------------------------------------------------- Core 3.99945 ( 99.9862% of 4) Valence 9.90742 ( 99.0742% of 10) Natural Minimal Basis 13.90686 ( 99.3347% of 14) Natural Rydberg Basis 0.09314 ( 0.6653% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 3.35)3S( 0.02)3p( 0.01)3d( 0.02) N 2 [core]2S( 1.60)2p( 3.35)3S( 0.02)3p( 0.01)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98426 0.01574 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99945 ( 99.986% of 4) Valence Lewis 9.98481 ( 99.848% of 10) ================== ============================ Total Lewis 13.98426 ( 99.888% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01574 ( 0.112% of 14) ================== ============================ Total non-Lewis 0.01574 ( 0.112% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 40.04%)p 1.49( 59.54%)d 0.01( 0.42%) 0.0000 -0.6207 0.1231 -0.0018 0.0000 0.0000 0.0000 0.0000 0.7700 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0646 ( 50.00%) 0.7071* N 2 s( 40.04%)p 1.49( 59.54%)d 0.01( 0.42%) 0.0000 -0.6207 0.1231 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7700 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0646 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.9976 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0696 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.9976 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0696 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( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0696 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 0.0035 0.0000 0.0000 0.0000 0.0000 0.0696 0.0000 0.0000 4. (1.99972) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99972) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99241) LP ( 1) N 1 s( 61.26%)p 0.63( 38.68%)d 0.00( 0.06%) -0.0003 0.7811 0.0489 -0.0007 0.0000 0.0000 0.0000 0.0000 0.6215 0.0252 0.0000 0.0000 0.0000 0.0000 -0.0246 7. (1.99241) LP ( 1) N 2 s( 61.26%)p 0.63( 38.68%)d 0.00( 0.06%) -0.0003 0.7811 0.0489 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.6215 -0.0252 0.0000 0.0000 0.0000 0.0000 -0.0246 8. (0.00782) RY*( 1) N 1 s( 49.75%)p 0.96( 47.83%)d 0.05( 2.43%) 0.0000 0.0660 0.7002 0.0534 0.0000 0.0000 0.0000 0.0000 -0.1164 -0.6817 0.0000 0.0000 0.0000 0.0000 -0.1557 9. (0.00005) RY*( 2) N 1 s( 42.34%)p 0.74( 31.16%)d 0.63( 26.50%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.01%) 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( 0.49%)d99.99( 99.51%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 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( 6.66%)p 3.42( 22.75%)d10.60( 70.59%) 18. (0.00782) RY*( 1) N 2 s( 49.75%)p 0.96( 47.83%)d 0.05( 2.43%) 0.0000 0.0660 0.7002 0.0534 0.0000 0.0000 0.0000 0.0000 0.1164 0.6817 0.0000 0.0000 0.0000 0.0000 -0.1557 19. (0.00005) RY*( 2) N 2 s( 42.34%)p 0.74( 31.16%)d 0.63( 26.50%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.01%) 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( 0.49%)d99.99( 99.51%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 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( 6.66%)p 3.42( 22.75%)d10.60( 70.59%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 40.04%)p 1.49( 59.54%)d 0.01( 0.42%) ( 50.00%) -0.7071* N 2 s( 40.04%)p 1.49( 59.54%)d 0.01( 0.42%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 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 0.60 2.06 0.031 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.60 2.06 0.031 4. CR ( 1) N 1 / 18. RY*( 1) N 2 4.49 14.96 0.232 5. CR ( 1) N 2 / 8. RY*( 1) N 1 4.49 14.96 0.232 6. LP ( 1) N 1 / 18. RY*( 1) N 2 8.89 1.39 0.099 7. LP ( 1) N 2 / 8. RY*( 1) N 1 8.89 1.39 0.099 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 -1.30621 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.47384 3. BD ( 3) N 1 - N 2 2.00000 -0.47384 4. CR ( 1) N 1 1.99972 -14.20064 18(v) 5. CR ( 1) N 2 1.99972 -14.20064 8(v) 6. LP ( 1) N 1 1.99241 -0.63288 18(v) 7. LP ( 1) N 2 1.99241 -0.63288 8(v) 8. RY*( 1) N 1 0.00782 0.75537 9. RY*( 2) N 1 0.00005 1.41583 10. RY*( 3) N 1 0.00000 0.67193 11. RY*( 4) N 1 0.00000 0.67193 12. RY*( 5) N 1 0.00000 3.33231 13. RY*( 6) N 1 0.00000 1.70019 14. RY*( 7) N 1 0.00000 2.08206 15. RY*( 8) N 1 0.00000 2.08206 16. RY*( 9) N 1 0.00000 1.70019 17. RY*( 10) N 1 0.00000 1.98434 18. RY*( 1) N 2 0.00782 0.75537 19. RY*( 2) N 2 0.00005 1.41583 20. RY*( 3) N 2 0.00000 0.67193 21. RY*( 4) N 2 0.00000 0.67193 22. RY*( 5) N 2 0.00000 3.33231 23. RY*( 6) N 2 0.00000 1.70019 24. RY*( 7) N 2 0.00000 2.08206 25. RY*( 8) N 2 0.00000 2.08206 26. RY*( 9) N 2 0.00000 1.70019 27. RY*( 10) N 2 0.00000 1.98434 28. BD*( 1) N 1 - N 2 0.00000 1.01044 29. BD*( 2) N 1 - N 2 0.00000 0.05187 30. BD*( 3) N 1 - N 2 0.00000 0.05187 ------------------------------- Total Lewis 13.98426 ( 99.8875%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01574 ( 0.1124%) ------------------------------- 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 0.121963945 0.000000000 0.000000000 2 7 -0.121963945 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.121963945 RMS 0.070415917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121963945 RMS 0.121963945 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 2.10776 ITU= 0 Eigenvalues --- 2.10776 RFO step: Lambda=-7.03388723D-03 EMin= 2.10775748D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04078016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.12196 0.00000 0.05767 0.05767 2.07968 Item Value Threshold Converged? Maximum Force 0.121964 0.000450 NO RMS Force 0.121964 0.000300 NO Maximum Displacement 0.028836 0.001800 NO RMS Displacement 0.040780 0.001200 NO Predicted change in Energy=-3.528641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.535055 1.532508 0.000000 2 7 0 -0.565464 1.532508 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550259 2 7 0 0.000000 0.000000 -0.550259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.5976325 59.5976325 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 23.5613305033 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= 6.21D-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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP_N2_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.524057012 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0094 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 0.015324479 0.000000000 0.000000000 2 7 -0.015324479 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015324479 RMS 0.008847592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015324479 RMS 0.015324479 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= -3.85D-03 DEPred=-3.53D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-02 DXNew= 5.0454D-01 1.7302D-01 Trust test= 1.09D+00 RLast= 5.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.84907 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.84907 RFO step: Lambda= 0.00000000D+00 EMin= 1.84907288D+00 Quartic linear search produced a step of 0.16348. Iteration 1 RMS(Cart)= 0.00666694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07968 0.01532 0.00943 0.00000 0.00943 2.08911 Item Value Threshold Converged? Maximum Force 0.015324 0.000450 NO RMS Force 0.015324 0.000300 NO Maximum Displacement 0.004714 0.001800 NO RMS Displacement 0.006667 0.001200 NO Predicted change in Energy=-6.229872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.537550 1.532508 0.000000 2 7 0 -0.567958 1.532508 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552754 2 7 0 0.000000 0.000000 -0.552754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0608987 59.0608987 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 23.4549943600 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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP_N2_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 -0.000031838 0.000000000 0.000000000 2 7 0.000031838 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031838 RMS 0.000018382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031838 RMS 0.000031838 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -7.17D-05 DEPred=-6.23D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-03 DXNew= 5.0454D-01 2.8285D-02 Trust test= 1.15D+00 RLast= 9.43D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.62872 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.62872 RFO step: Lambda= 0.00000000D+00 EMin= 1.62871546D+00 Quartic linear search produced a step of -0.00211. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.09D-22 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08911 -0.00003 -0.00002 0.00000 -0.00002 2.08909 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.110856D-10 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 0.537550 1.532508 0.000000 2 7 0 -0.567958 1.532508 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552754 2 7 0 0.000000 0.000000 -0.552754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0608987 59.0608987 ********************************************************************** 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 -0.55343 -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 0.75115 0.75115 0.78519 Alpha virt. eigenvalues -- 1.23890 1.44991 1.44991 1.54799 1.54799 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40433 2.59369 2.59369 Alpha virt. eigenvalues -- 2.81671 3.28940 3.58817 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 -0.55343 -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 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 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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 0.01990 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 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00139 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 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 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450388 0.549612 2 N 0.549612 6.450388 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): = 38.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0490 YY= -10.0490 ZZ= -11.6070 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= -8.0063 YYYY= -8.0063 ZZZZ= -30.5674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345499436002D+01 E-N=-3.026341927138D+02 KE= 1.084740133293D+02 Symmetry AG KE= 5.302683254320D+01 Symmetry B1G KE= 1.382887444820D-34 Symmetry B2G KE= 1.447365628383D-32 Symmetry B3G KE= 7.166923867076D-33 Symmetry AU KE= 4.501222598369D-34 Symmetry B1U KE= 4.865764697953D+01 Symmetry B2U KE= 3.394766903301D+00 Symmetry B3U KE= 3.394766903301D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446767 21.954601 2 (SGU)--O -14.445120 21.970867 3 (SGG)--O -1.123829 2.539897 4 (SGU)--O -0.553425 2.357957 5 (PIU)--O -0.462397 1.697383 6 (PIU)--O -0.462397 1.697383 7 (SGG)--O -0.426875 2.018918 8 (PIG)--V -0.024125 2.078644 9 (PIG)--V -0.024125 2.078644 10 (SGU)--V 0.413657 1.621621 11 (SGG)--V 0.591054 1.502003 12 (PIU)--V 0.605902 2.341460 13 (PIU)--V 0.605902 2.341460 14 (SGG)--V 0.640051 2.074487 15 (PIG)--V 0.751153 2.680768 16 (PIG)--V 0.751153 2.680768 17 (SGU)--V 0.785193 3.559772 18 (SGU)--V 1.238900 2.872815 19 (DLTG)--V 1.449914 2.592487 20 (DLTG)--V 1.449914 2.592487 21 (PIU)--V 1.547992 2.994379 22 (PIU)--V 1.547992 2.994379 23 (DLTU)--V 1.939008 3.095252 24 (DLTU)--V 1.939008 3.095252 25 (SGG)--V 2.404330 4.078008 26 (PIG)--V 2.593685 3.925264 27 (PIG)--V 2.593685 3.925264 28 (SGU)--V 2.816714 5.872706 29 (SGG)--V 3.289398 8.512767 30 (SGU)--V 3.588170 9.618823 Total kinetic energy from orbitals= 1.084740133293D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -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 2.05437 13 N 1 dyz Ryd( 3d) 0.00455 2.05437 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55317 16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -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 2.05437 28 N 2 dyz Ryd( 3d) 0.00455 2.05437 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55317 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 ( 99.874% 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. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)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 -1.24059 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 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44195 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 2.05053 15. RY*( 8) N 1 0.00000 2.05053 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91881 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44195 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 2.05053 25. RY*( 8) N 2 0.00000 2.05053 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91881 28. BD*( 1) N 1 - N 2 0.00000 0.89832 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-027|FOpt|RB3LYP|6-31G(d,p)|N2|JAP18|07- Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|N,0.5375496254,1. 53250772,0.|N,-0.5679583454,1.53250772,0.||Version=EM64W-G09RevD.01|St ate=1-SGG|HF=-109.5241287|RMSD=1.760e-009|RMSF=1.838e-005|Dipole=0.,0. ,0.|Quadrupole=-0.7722632,0.3861316,0.3861316,0.,0.,0.|PG=D*H [C*(N1.N 1)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 09:50:50 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP_N2_optimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.5375496254,1.53250772,0. N,0,-0.5679583454,1.53250772,0. 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 0.537550 1.532508 0.000000 2 7 0 -0.567958 1.532508 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552754 2 7 0 0.000000 0.000000 -0.552754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0608987 59.0608987 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 23.4549943600 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: "C:\Users\jap18\OneDrive - Imperial College London\1stYearLab\JAP_N2_optimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -109.524128675 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 8.68D-17 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 -0.55343 -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 0.75115 0.75115 0.78519 Alpha virt. eigenvalues -- 1.23890 1.44991 1.44991 1.54799 1.54799 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40433 2.59369 2.59369 Alpha virt. eigenvalues -- 2.81671 3.28940 3.58817 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 -0.55343 -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 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 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 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 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 -0.12330 6 3S 0.00000 0.34074 0.00000 0.00000 3.85289 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 -2.58352 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 -0.12330 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85289 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 -2.58352 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 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45992 0.00000 0.00000 -0.73279 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37661 0.00000 6 3S -0.31154 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21682 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89041 0.00000 0.00000 0.38363 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15520 0.00000 0.00000 -0.17384 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45992 0.00000 0.00000 -0.73279 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37661 0.00000 21 3S -0.31154 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21682 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89041 0.00000 0.00000 -0.38363 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15520 0.00000 0.00000 -0.17384 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78519 1.23890 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24425 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000 6 3S 0.00000 1.24264 6.89702 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21682 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01571 -3.12450 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31292 0.01060 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02257 0.00000 0.00000 17 2S 0.00000 0.24425 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000 21 3S 0.00000 -1.24264 -6.89702 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21682 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01571 -3.12450 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31292 -0.01060 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54799 1.54799 1.93901 1.93901 2.40433 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 -0.33726 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 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 0.56336 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66676 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66676 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 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 0.33726 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52843 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 -0.56336 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66676 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66676 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59369 2.59369 2.81671 3.28940 3.58817 1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35227 2 2S 0.00000 0.00000 0.43793 1.27466 0.54798 3 2PX -0.23455 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23455 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08740 -0.13975 0.41625 6 3S 0.00000 0.00000 3.22494 0.81713 3.95498 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 -1.23979 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 -1.09205 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10798 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10798 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35227 17 2S 0.00000 0.00000 -0.43793 1.27466 -0.54798 18 2PX 0.23455 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23455 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08740 0.13975 0.41625 21 3S 0.00000 0.00000 -3.22494 0.81713 -3.95498 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 -1.23979 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 -1.09205 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10798 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10798 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 0.56011 0.00000 0.00000 0.45428 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00917 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 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47981 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 0.56011 0.00000 0.00000 -0.45428 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47981 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 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 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 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01990 -0.00139 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 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 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87710 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96485 6 3S 0.98352 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96485 21 3S 0.98352 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450388 0.549612 2 N 0.549612 6.450388 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): = 38.8471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0490 YY= -10.0490 ZZ= -11.6070 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= -8.0063 YYYY= -8.0063 ZZZZ= -30.5674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0688 YYZZ= -6.0688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345499436002D+01 E-N=-3.026341927138D+02 KE= 1.084740133293D+02 Symmetry AG KE= 5.302683254320D+01 Symmetry B1G KE= 1.382887444820D-34 Symmetry B2G KE= 1.889976676699D-33 Symmetry B3G KE=-2.613626924976D-33 Symmetry AU KE= 4.501222598369D-34 Symmetry B1U KE= 4.865764697953D+01 Symmetry B2U KE= 3.394766903301D+00 Symmetry B3U KE= 3.394766903301D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446767 21.954601 2 (SGU)--O -14.445120 21.970867 3 (SGG)--O -1.123829 2.539897 4 (SGU)--O -0.553425 2.357957 5 (PIU)--O -0.462397 1.697383 6 (PIU)--O -0.462397 1.697383 7 (SGG)--O -0.426875 2.018918 8 (PIG)--V -0.024125 2.078644 9 (PIG)--V -0.024125 2.078644 10 (SGU)--V 0.413657 1.621621 11 (SGG)--V 0.591054 1.502003 12 (PIU)--V 0.605902 2.341460 13 (PIU)--V 0.605902 2.341460 14 (SGG)--V 0.640051 2.074487 15 (PIG)--V 0.751153 2.680768 16 (PIG)--V 0.751153 2.680768 17 (SGU)--V 0.785193 3.559772 18 (SGU)--V 1.238900 2.872815 19 (DLTG)--V 1.449914 2.592487 20 (DLTG)--V 1.449914 2.592487 21 (PIU)--V 1.547992 2.994379 22 (PIU)--V 1.547992 2.994379 23 (DLTU)--V 1.939008 3.095252 24 (DLTU)--V 1.939008 3.095252 25 (SGG)--V 2.404330 4.078008 26 (PIG)--V 2.593685 3.925264 27 (PIG)--V 2.593685 3.925264 28 (SGU)--V 2.816714 5.872706 29 (SGG)--V 3.289398 8.512767 30 (SGU)--V 3.588170 9.618823 Total kinetic energy from orbitals= 1.084740133293D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.341 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62482 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37466 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34166 -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 2.05437 13 N 1 dyz Ryd( 3d) 0.00455 2.05437 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55317 16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62482 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37466 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34166 -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 2.05437 28 N 2 dyz Ryd( 3d) 0.00455 2.05437 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55317 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 ( 99.874% 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. (1.99368) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99368) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)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 -1.24059 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 -14.23125 18(v) 5. CR ( 1) N 2 1.99975 -14.23125 8(v) 6. LP ( 1) N 1 1.99368 -0.63887 18(v) 7. LP ( 1) N 2 1.99368 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44195 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 2.05053 15. RY*( 8) N 1 0.00000 2.05053 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91881 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44195 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 2.05053 25. RY*( 8) N 2 0.00000 2.05053 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91881 28. BD*( 1) N 1 - N 2 0.00000 0.89832 29. BD*( 2) N 1 - N 2 0.00000 0.02501 30. BD*( 3) N 1 - N 2 0.00000 0.02501 ------------------------------- 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 --- 0.0014 0.0014 0.0015 8.8446 8.8446 2457.2387 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 -- 2457.2387 Red. masses -- 14.0031 Frc consts -- 49.8159 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 30.55729 30.55729 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) 2.83447 Rotational constant (GHZ): 59.060899 Zero-point vibrational energy 14697.6 (Joules/Mol) 3.51280 (Kcal/Mol) Vibrational temperatures: 3535.41 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815407D+06 5.911374 13.611443 Total V=0 0.306387D+09 8.486271 19.540361 Vib (Bot) 0.266138D-02 -2.574893 -5.928911 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 0.525936D+02 1.720933 3.962594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000031839 0.000000000 0.000000000 2 7 0.000031839 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031839 RMS 0.000018383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031839 RMS 0.000031839 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 1.59985 ITU= 0 Eigenvalues --- 1.59985 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.09D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08911 -0.00003 0.00000 -0.00002 -0.00002 2.08909 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.168264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|6-31G(d,p)|N2|JAP18|07- Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|N,0.5375496254,1.53250772,0.|N, -0.5679583454,1.53250772,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=- 109.5241287|RMSD=0.000e+000|RMSF=1.838e-005|ZeroPoint=0.005598|Thermal =0.0079585|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.|Polar=13.3339671,0.,6.1379016,0.,0.,6.1379016|P G=D*H [C*(N1.N1)]|NImag=0||1.59985093,0.,0.00002073,0.,0.,0.00002073,- 1.59985093,0.,0.,1.59985093,0.,-0.00002073,0.,0.,0.00002073,0.,0.,-0.0 0002073,0.,0.,0.00002073||0.00003184,0.,0.,-0.00003184,0.,0.|||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 09:51:18 2019.