Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12188. 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 19-Mar-2019 ****************************************** %chk=H:\1styearlab\N2\HHe_N2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- N2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.6 N 0. 0. -0.6 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.600000 2 7 0 0.000000 0.000000 -0.600000 --------------------------------------------------------------------- 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 0.600000 2 7 0 0.000000 0.000000 -0.600000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.1257998 50.1257998 Standard basis: 6-31G(d,p) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.6080693508 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= 9.27D-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) (PIU) (PIU) (SGG) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.503658937 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0136 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.46766 -14.46687 -1.06882 -0.57839 -0.43525 Alpha occ. eigenvalues -- -0.43525 -0.42306 Alpha virt. eigenvalues -- -0.06507 -0.06507 0.35662 0.61475 0.62095 Alpha virt. eigenvalues -- 0.62095 0.63822 0.68538 0.73764 0.73764 Alpha virt. eigenvalues -- 1.16180 1.47664 1.47664 1.48143 1.48143 Alpha virt. eigenvalues -- 1.88467 1.88467 2.30423 2.49756 2.49756 Alpha virt. eigenvalues -- 2.69150 3.26173 3.53024 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.46766 -14.46687 -1.06882 -0.57839 -0.43525 1 1 N 1S 0.70208 0.70210 -0.15459 -0.15570 0.00000 2 2S 0.02441 0.02391 0.34162 0.35119 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45007 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00107 -0.00140 -0.21016 0.18965 0.00000 6 3S 0.00188 0.00400 0.21203 0.52639 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25133 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00041 -0.00093 -0.03728 0.05035 0.00000 10 4XX -0.00554 -0.00581 -0.01194 -0.00233 0.00000 11 4YY -0.00554 -0.00581 -0.01194 -0.00233 0.00000 12 4ZZ -0.00570 -0.00451 0.02039 -0.03174 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03614 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70208 -0.70210 -0.15459 0.15570 0.00000 17 2S 0.02441 -0.02391 0.34162 -0.35119 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45007 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00107 -0.00140 0.21016 0.18965 0.00000 21 3S 0.00188 -0.00400 0.21203 -0.52639 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.25133 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00041 -0.00093 0.03728 0.05035 0.00000 25 4XX -0.00554 0.00581 -0.01194 0.00233 0.00000 26 4YY -0.00554 0.00581 -0.01194 0.00233 0.00000 27 4ZZ -0.00570 0.00451 0.02039 0.03174 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03614 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 -- -0.43525 -0.42306 -0.06507 -0.06507 0.35662 1 1 N 1S 0.00000 -0.06069 0.00000 0.00000 -0.10688 2 2S 0.00000 0.10631 0.00000 0.00000 0.24752 3 2PX 0.00000 0.00000 0.00000 0.50883 0.00000 4 2PY 0.45007 0.00000 0.50883 0.00000 0.00000 5 2PZ 0.00000 0.46225 0.00000 0.00000 -0.28431 6 3S 0.00000 0.32323 0.00000 0.00000 2.68441 7 3PX 0.00000 0.00000 0.00000 0.49973 0.00000 8 3PY 0.25133 0.00000 0.49973 0.00000 0.00000 9 3PZ 0.00000 0.20567 0.00000 0.00000 -2.01194 10 4XX 0.00000 0.00124 0.00000 0.00000 0.00563 11 4YY 0.00000 0.00124 0.00000 0.00000 0.00563 12 4ZZ 0.00000 -0.02834 0.00000 0.00000 0.01339 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01211 0.00000 15 4YZ -0.03614 0.00000 0.01211 0.00000 0.00000 16 2 N 1S 0.00000 -0.06069 0.00000 0.00000 0.10688 17 2S 0.00000 0.10631 0.00000 0.00000 -0.24752 18 2PX 0.00000 0.00000 0.00000 -0.50883 0.00000 19 2PY 0.45007 0.00000 -0.50883 0.00000 0.00000 20 2PZ 0.00000 -0.46225 0.00000 0.00000 -0.28431 21 3S 0.00000 0.32323 0.00000 0.00000 -2.68441 22 3PX 0.00000 0.00000 0.00000 -0.49973 0.00000 23 3PY 0.25133 0.00000 -0.49973 0.00000 0.00000 24 3PZ 0.00000 -0.20567 0.00000 0.00000 -2.01194 25 4XX 0.00000 0.00124 0.00000 0.00000 -0.00563 26 4YY 0.00000 0.00124 0.00000 0.00000 -0.00563 27 4ZZ 0.00000 -0.02834 0.00000 0.00000 -0.01339 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01211 0.00000 30 4YZ 0.03614 0.00000 0.01211 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.61475 0.62095 0.62095 0.63822 0.68538 1 1 N 1S 0.02227 0.00000 0.00000 0.01975 -0.03411 2 2S 0.66281 0.00000 0.00000 -0.56903 -0.15654 3 2PX 0.00000 0.00000 0.65774 0.00000 0.00000 4 2PY 0.00000 0.65774 0.00000 0.00000 0.00000 5 2PZ -0.27407 0.00000 0.00000 -0.47041 -0.72895 6 3S -0.64112 0.00000 0.00000 0.88984 -0.18851 7 3PX 0.00000 0.00000 -0.63180 0.00000 0.00000 8 3PY 0.00000 -0.63180 0.00000 0.00000 0.00000 9 3PZ 0.66800 0.00000 0.00000 0.61989 0.85119 10 4XX 0.08489 0.00000 0.00000 -0.12852 -0.00921 11 4YY 0.08489 0.00000 0.00000 -0.12852 -0.00921 12 4ZZ 0.22352 0.00000 0.00000 -0.10000 -0.26891 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.07557 0.00000 0.00000 15 4YZ 0.00000 -0.07557 0.00000 0.00000 0.00000 16 2 N 1S 0.02227 0.00000 0.00000 0.01975 0.03411 17 2S 0.66281 0.00000 0.00000 -0.56903 0.15654 18 2PX 0.00000 0.00000 0.65774 0.00000 0.00000 19 2PY 0.00000 0.65774 0.00000 0.00000 0.00000 20 2PZ 0.27407 0.00000 0.00000 0.47041 -0.72895 21 3S -0.64112 0.00000 0.00000 0.88984 0.18851 22 3PX 0.00000 0.00000 -0.63180 0.00000 0.00000 23 3PY 0.00000 -0.63180 0.00000 0.00000 0.00000 24 3PZ -0.66800 0.00000 0.00000 -0.61989 0.85119 25 4XX 0.08489 0.00000 0.00000 -0.12852 0.00921 26 4YY 0.08489 0.00000 0.00000 -0.12852 0.00921 27 4ZZ 0.22352 0.00000 0.00000 -0.10000 0.26891 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07557 0.00000 0.00000 30 4YZ 0.00000 0.07557 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.73764 0.73764 1.16180 1.47664 1.47664 1 1 N 1S 0.00000 0.00000 -0.03676 0.00000 0.00000 2 2S 0.00000 0.00000 -1.24535 0.00000 0.00000 3 2PX -0.67702 0.00000 0.00000 0.00000 0.21133 4 2PY 0.00000 -0.67702 0.00000 0.21133 0.00000 5 2PZ 0.00000 0.00000 0.22463 0.00000 0.00000 6 3S 0.00000 0.00000 5.71730 0.00000 0.00000 7 3PX 1.15369 0.00000 0.00000 0.00000 -0.02811 8 3PY 0.00000 1.15369 0.00000 -0.02811 0.00000 9 3PZ 0.00000 0.00000 -2.69732 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.20858 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.20858 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.09495 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02223 0.00000 0.00000 0.00000 0.60315 15 4YZ 0.00000 -0.02223 0.00000 0.60315 0.00000 16 2 N 1S 0.00000 0.00000 0.03676 0.00000 0.00000 17 2S 0.00000 0.00000 1.24535 0.00000 0.00000 18 2PX 0.67702 0.00000 0.00000 0.00000 0.21133 19 2PY 0.00000 0.67702 0.00000 0.21133 0.00000 20 2PZ 0.00000 0.00000 0.22463 0.00000 0.00000 21 3S 0.00000 0.00000 -5.71730 0.00000 0.00000 22 3PX -1.15369 0.00000 0.00000 0.00000 -0.02811 23 3PY 0.00000 -1.15369 0.00000 -0.02811 0.00000 24 3PZ 0.00000 0.00000 -2.69732 0.00000 0.00000 25 4XX 0.00000 0.00000 0.20858 0.00000 0.00000 26 4YY 0.00000 0.00000 0.20858 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.09495 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02223 0.00000 0.00000 0.00000 -0.60315 30 4YZ 0.00000 -0.02223 0.00000 -0.60315 0.00000 21 22 23 24 25 (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.48143 1.48143 1.88467 1.88467 2.30423 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07963 2 2S 0.00000 0.00000 0.00000 0.00000 0.35838 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.37020 6 3S 0.00000 0.00000 0.00000 0.00000 -0.44219 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.48435 10 4XX 0.00000 0.57662 0.00000 0.65572 0.58015 11 4YY 0.00000 -0.57662 0.00000 -0.65572 0.58015 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57212 13 4XY 0.66583 0.00000 0.75716 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.07963 17 2S 0.00000 0.00000 0.00000 0.00000 0.35838 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37020 21 3S 0.00000 0.00000 0.00000 0.00000 -0.44219 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.48435 25 4XX 0.00000 0.57662 0.00000 -0.65572 0.58015 26 4YY 0.00000 -0.57662 0.00000 0.65572 0.58015 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.57212 28 4XY 0.66583 0.00000 -0.75716 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.49756 2.49756 2.69150 3.26173 3.53024 1 1 N 1S 0.00000 0.00000 -0.03228 -0.27144 -0.33233 2 2S 0.00000 0.00000 0.06864 1.17185 0.67826 3 2PX -0.12251 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.12251 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.82022 -0.11080 0.34797 6 3S 0.00000 0.00000 3.04619 0.87239 3.23999 7 3PX -0.42577 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.42577 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.74225 -0.00351 -0.98766 10 4XX 0.00000 0.00000 -0.50386 -0.86932 -1.06174 11 4YY 0.00000 0.00000 -0.50386 -0.86932 -1.06174 12 4ZZ 0.00000 0.00000 1.32183 -0.96417 -1.19820 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.01456 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.01456 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03228 -0.27144 0.33233 17 2S 0.00000 0.00000 -0.06864 1.17185 -0.67826 18 2PX 0.12251 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.12251 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.82022 0.11080 0.34797 21 3S 0.00000 0.00000 -3.04619 0.87239 -3.23999 22 3PX 0.42577 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.42577 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.74225 0.00351 -0.98766 25 4XX 0.00000 0.00000 0.50386 -0.86932 1.06174 26 4YY 0.00000 0.00000 0.50386 -0.86932 1.06174 27 4ZZ 0.00000 0.00000 -1.32183 -0.96417 1.19820 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.01456 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.01456 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07536 2 2S -0.16004 0.50503 3 2PX 0.00000 0.00000 0.40513 4 2PY 0.00000 0.00000 0.00000 0.40513 5 2PZ -0.05366 0.08778 0.00000 0.00000 0.58762 6 3S -0.26045 0.58360 0.00000 0.00000 0.40935 7 3PX 0.00000 0.00000 0.22623 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22623 0.00000 9 3PZ -0.02986 0.05360 0.00000 0.00000 0.22491 10 4XX -0.01167 -0.01008 0.00000 0.00000 0.00531 11 4YY -0.01167 -0.01008 0.00000 0.00000 0.00531 12 4ZZ -0.00731 -0.01488 0.00000 0.00000 -0.04678 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03253 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03253 0.00000 16 2 N 1S 0.00663 -0.00846 0.00000 0.00000 0.06838 17 2S -0.00846 0.00939 0.00000 0.00000 -0.17850 18 2PX 0.00000 0.00000 0.40513 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40513 0.00000 20 2PZ -0.06838 0.17850 0.00000 0.00000 -0.44375 21 3S 0.05615 -0.15624 0.00000 0.00000 0.01005 22 3PX 0.00000 0.00000 0.22623 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22623 0.00000 24 3PZ -0.00413 0.01705 0.00000 0.00000 -0.18671 25 4XX 0.00320 -0.00625 0.00000 0.00000 0.00704 26 4YY 0.00320 -0.00625 0.00000 0.00000 0.00704 27 4ZZ -0.01442 0.03014 0.00000 0.00000 -0.02273 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03253 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03253 0.00000 6 7 8 9 10 6 3S 0.85307 7 3PX 0.00000 0.12633 8 3PY 0.00000 0.00000 0.12633 9 3PZ 0.17015 0.00000 0.00000 0.09245 10 4XX -0.00679 0.00000 0.00000 0.00117 0.00043 11 4YY -0.00679 0.00000 0.00000 0.00117 0.00043 12 4ZZ -0.04315 0.00000 0.00000 -0.01637 -0.00029 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01816 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01816 0.00000 0.00000 16 2 N 1S 0.05615 0.00000 0.00000 0.00413 0.00320 17 2S -0.15624 0.00000 0.00000 -0.01705 -0.00625 18 2PX 0.00000 0.22623 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.22623 0.00000 0.00000 20 2PZ -0.01005 0.00000 0.00000 -0.18671 -0.00704 21 3S -0.25534 0.00000 0.00000 0.06414 -0.00178 22 3PX 0.00000 0.12633 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.12633 0.00000 0.00000 24 3PZ -0.06414 0.00000 0.00000 -0.08230 -0.00162 25 4XX -0.00178 0.00000 0.00000 0.00162 0.00027 26 4YY -0.00178 0.00000 0.00000 0.00162 0.00027 27 4ZZ 0.02376 0.00000 0.00000 -0.00999 -0.00069 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01816 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01816 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00043 12 4ZZ -0.00029 0.00456 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00261 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00261 16 2 N 1S 0.00320 -0.01442 0.00000 0.00000 0.00000 17 2S -0.00625 0.03014 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03253 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03253 20 2PZ -0.00704 0.02273 0.00000 0.00000 0.00000 21 3S -0.00178 0.02376 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01816 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01816 24 3PZ -0.00162 0.00999 0.00000 0.00000 0.00000 25 4XX 0.00027 -0.00069 0.00000 0.00000 0.00000 26 4YY 0.00027 -0.00069 0.00000 0.00000 0.00000 27 4ZZ -0.00069 0.00045 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 -0.00261 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00261 16 17 18 19 20 16 2 N 1S 2.07536 17 2S -0.16004 0.50503 18 2PX 0.00000 0.00000 0.40513 19 2PY 0.00000 0.00000 0.00000 0.40513 20 2PZ 0.05366 -0.08778 0.00000 0.00000 0.58762 21 3S -0.26045 0.58360 0.00000 0.00000 -0.40935 22 3PX 0.00000 0.00000 0.22623 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22623 0.00000 24 3PZ 0.02986 -0.05360 0.00000 0.00000 0.22491 25 4XX -0.01167 -0.01008 0.00000 0.00000 -0.00531 26 4YY -0.01167 -0.01008 0.00000 0.00000 -0.00531 27 4ZZ -0.00731 -0.01488 0.00000 0.00000 0.04678 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03253 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03253 0.00000 21 22 23 24 25 21 3S 0.85307 22 3PX 0.00000 0.12633 23 3PY 0.00000 0.00000 0.12633 24 3PZ -0.17015 0.00000 0.00000 0.09245 25 4XX -0.00679 0.00000 0.00000 -0.00117 0.00043 26 4YY -0.00679 0.00000 0.00000 -0.00117 0.00043 27 4ZZ -0.04315 0.00000 0.00000 0.01637 -0.00029 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01816 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01816 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00043 27 4ZZ -0.00029 0.00456 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00261 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00261 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07536 2 2S -0.03556 0.50503 3 2PX 0.00000 0.00000 0.40513 4 2PY 0.00000 0.00000 0.00000 0.40513 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58762 6 3S -0.04476 0.45259 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11748 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11748 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11679 10 4XX -0.00059 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00059 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00037 -0.00947 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 -0.00011 0.00000 0.00000 -0.00209 17 2S -0.00011 0.00155 0.00000 0.00000 0.04246 18 2PX 0.00000 0.00000 0.03628 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.03628 0.00000 20 2PZ -0.00209 0.04246 0.00000 0.00000 0.13256 21 3S 0.00336 -0.05231 0.00000 0.00000 -0.00227 22 3PX 0.00000 0.00000 0.04902 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04902 0.00000 24 3PZ -0.00050 0.00920 0.00000 0.00000 0.03016 25 4XX 0.00000 -0.00055 0.00000 0.00000 -0.00086 26 4YY 0.00000 -0.00055 0.00000 0.00000 -0.00086 27 4ZZ -0.00116 0.01200 0.00000 0.00000 0.00963 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00728 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00728 0.00000 6 7 8 9 10 6 3S 0.85307 7 3PX 0.00000 0.12633 8 3PY 0.00000 0.00000 0.12633 9 3PZ 0.00000 0.00000 0.00000 0.09245 10 4XX -0.00455 0.00000 0.00000 0.00000 0.00043 11 4YY -0.00455 0.00000 0.00000 0.00000 0.00014 12 4ZZ -0.02892 0.00000 0.00000 0.00000 -0.00010 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 0.00336 0.00000 0.00000 -0.00050 0.00000 17 2S -0.05231 0.00000 0.00000 0.00920 -0.00055 18 2PX 0.00000 0.04902 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.04902 0.00000 0.00000 20 2PZ -0.00227 0.00000 0.00000 0.03016 -0.00086 21 3S -0.14803 0.00000 0.00000 -0.03883 -0.00050 22 3PX 0.00000 0.07324 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07324 0.00000 0.00000 24 3PZ -0.03883 0.00000 0.00000 0.00431 -0.00076 25 4XX -0.00050 0.00000 0.00000 -0.00076 0.00003 26 4YY -0.00050 0.00000 0.00000 -0.00076 0.00001 27 4ZZ 0.00980 0.00000 0.00000 0.00433 -0.00015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00390 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00390 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00043 12 4ZZ -0.00010 0.00456 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00261 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00261 16 2 N 1S 0.00000 -0.00116 0.00000 0.00000 0.00000 17 2S -0.00055 0.01200 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00728 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00728 20 2PZ -0.00086 0.00963 0.00000 0.00000 0.00000 21 3S -0.00050 0.00980 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00390 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00390 24 3PZ -0.00076 0.00433 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00015 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00015 0.00000 0.00000 0.00000 27 4ZZ -0.00015 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 0.00104 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 16 17 18 19 20 16 2 N 1S 2.07536 17 2S -0.03556 0.50503 18 2PX 0.00000 0.00000 0.40513 19 2PY 0.00000 0.00000 0.00000 0.40513 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58762 21 3S -0.04476 0.45259 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11748 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11748 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11679 25 4XX -0.00059 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00059 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00037 -0.00947 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 0.85307 22 3PX 0.00000 0.12633 23 3PY 0.00000 0.00000 0.12633 24 3PZ 0.00000 0.00000 0.00000 0.09245 25 4XX -0.00455 0.00000 0.00000 0.00000 0.00043 26 4YY -0.00455 0.00000 0.00000 0.00000 0.00014 27 4ZZ -0.02892 0.00000 0.00000 0.00000 -0.00010 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 0.00043 27 4ZZ -0.00010 0.00456 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00261 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00261 Gross orbital populations: 1 1 1 N 1S 1.99300 2 2S 0.91144 3 2PX 0.61520 4 2PY 0.61520 5 2PZ 0.91314 6 3S 0.99358 7 3PX 0.36998 8 3PY 0.36998 9 3PZ 0.21640 10 4XX -0.01385 11 4YY -0.01385 12 4ZZ 0.00013 13 4XY 0.00000 14 4XZ 0.01483 15 4YZ 0.01483 16 2 N 1S 1.99300 17 2S 0.91144 18 2PX 0.61520 19 2PY 0.61520 20 2PZ 0.91314 21 3S 0.99358 22 3PX 0.36998 23 3PY 0.36998 24 3PZ 0.21640 25 4XX -0.01385 26 4YY -0.01385 27 4ZZ 0.00013 28 4XY 0.00000 29 4XZ 0.01483 30 4YZ 0.01483 Condensed to atoms (all electrons): 1 2 1 N 6.511319 0.488681 2 N 0.488681 6.511319 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): = 41.9946 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= -10.3097 YY= -10.3097 ZZ= -11.6566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4490 YY= 0.4490 ZZ= -0.8979 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= -8.4097 YYYY= -8.4097 ZZZZ= -34.2627 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8032 XXZZ= -6.7355 YYZZ= -6.7355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.160806935076D+01 E-N=-2.986071404207D+02 KE= 1.080336610890D+02 Symmetry AG KE= 5.265697108850D+01 Symmetry B1G KE= 1.038783239138D-34 Symmetry B2G KE= 1.416366349643D-33 Symmetry B3G KE= 6.647406456974D-34 Symmetry AU KE= 3.206012380290D-34 Symmetry B1U KE= 4.873773529903D+01 Symmetry B2U KE= 3.319477350727D+00 Symmetry B3U KE= 3.319477350728D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.467659 21.965624 2 (SGU)--O -14.466871 21.971829 3 (SGG)--O -1.068822 2.342721 4 (SGU)--O -0.578393 2.397039 5 (PIU)--O -0.435246 1.659739 6 (PIU)--O -0.435246 1.659739 7 (SGG)--O -0.423057 2.020141 8 (PIG)--V -0.065074 2.096204 9 (PIG)--V -0.065074 2.096204 10 (SGU)--V 0.356621 2.100471 11 (SGG)--V 0.614750 1.524043 12 (PIU)--V 0.620954 2.460940 13 (PIU)--V 0.620954 2.460940 14 (SGG)--V 0.638224 2.149167 15 (SGU)--V 0.685378 3.333539 16 (PIG)--V 0.737638 2.615338 17 (PIG)--V 0.737638 2.615338 18 (SGU)--V 1.161799 2.461274 19 (PIU)--V 1.476635 2.838636 20 (PIU)--V 1.476635 2.838636 21 (DLTG)--V 1.481430 2.613471 22 (DLTG)--V 1.481430 2.613471 23 (DLTU)--V 1.884669 3.041214 24 (DLTU)--V 1.884669 3.041214 25 (SGG)--V 2.304230 3.866278 26 (PIG)--V 2.497557 3.771698 27 (PIG)--V 2.497557 3.771698 28 (SGU)--V 2.691504 5.117648 29 (SGG)--V 3.261731 8.838158 30 (SGU)--V 3.530243 9.346617 Total kinetic energy from orbitals= 1.080336610890D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -14.29712 2 N 1 S Val( 2S) 1.68606 -0.70416 3 N 1 S Ryd( 3S) 0.01816 0.86066 4 N 1 S Ryd( 4S) 0.00000 3.35257 5 N 1 px Val( 2p) 0.99633 -0.23608 6 N 1 px Ryd( 3p) 0.00015 0.67577 7 N 1 py Val( 2p) 0.99633 -0.23608 8 N 1 py Ryd( 3p) 0.00015 0.67577 9 N 1 pz Val( 2p) 1.28923 -0.20271 10 N 1 pz Ryd( 3p) 0.00515 0.64135 11 N 1 dxy Ryd( 3d) 0.00000 1.68305 12 N 1 dxz Ryd( 3d) 0.00352 1.97654 13 N 1 dyz Ryd( 3d) 0.00352 1.97654 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.68305 15 N 1 dz2 Ryd( 3d) 0.00158 2.46925 16 N 2 S Cor( 1S) 1.99981 -14.29712 17 N 2 S Val( 2S) 1.68606 -0.70416 18 N 2 S Ryd( 3S) 0.01816 0.86066 19 N 2 S Ryd( 4S) 0.00000 3.35257 20 N 2 px Val( 2p) 0.99633 -0.23608 21 N 2 px Ryd( 3p) 0.00015 0.67577 22 N 2 py Val( 2p) 0.99633 -0.23608 23 N 2 py Ryd( 3p) 0.00015 0.67577 24 N 2 pz Val( 2p) 1.28923 -0.20271 25 N 2 pz Ryd( 3p) 0.00515 0.64135 26 N 2 dxy Ryd( 3d) 0.00000 1.68305 27 N 2 dxz Ryd( 3d) 0.00352 1.97654 28 N 2 dyz Ryd( 3d) 0.00352 1.97654 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.68305 30 N 2 dz2 Ryd( 3d) 0.00158 2.46925 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99981 4.96794 0.03224 7.00000 N 2 0.00000 1.99981 4.96794 0.03224 7.00000 ======================================================================= * Total * 0.00000 3.99963 9.93589 0.06449 14.00000 Natural Population -------------------------------------------------------- Core 3.99963 ( 99.9906% of 4) Valence 9.93589 ( 99.3589% of 10) Natural Minimal Basis 13.93551 ( 99.5394% of 14) Natural Rydberg Basis 0.06449 ( 0.4606% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.69)2p( 3.28)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.69)2p( 3.28)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 13.99261 0.00739 2 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99963 ( 99.991% of 4) Valence Lewis 9.99299 ( 99.930% of 10) ================== ============================ Total Lewis 13.99261 ( 99.947% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00739 ( 0.053% of 14) ================== ============================ Total non-Lewis 0.00739 ( 0.053% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.00%)p 2.12( 67.88%)d 0.00( 0.12%) 0.0000 -0.5533 0.1175 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8224 0.0491 0.0000 0.0000 0.0000 0.0000 -0.0353 ( 50.00%) 0.7071* N 2 s( 32.00%)p 2.12( 67.88%)d 0.00( 0.12%) 0.0000 -0.5533 0.1175 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.8224 -0.0491 0.0000 0.0000 0.0000 0.0000 -0.0353 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0593 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0593 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( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0593 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0593 0.0000 0.0000 4. (1.99981) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99981) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99649) LP ( 1) N 1 s( 69.27%)p 0.44( 30.71%)d 0.00( 0.02%) -0.0002 0.8314 0.0391 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5540 -0.0142 0.0000 0.0000 0.0000 0.0000 -0.0127 7. (1.99649) LP ( 1) N 2 s( 69.27%)p 0.44( 30.71%)d 0.00( 0.02%) -0.0002 0.8314 0.0391 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5540 0.0142 0.0000 0.0000 0.0000 0.0000 -0.0127 8. (0.00367) RY*( 1) N 1 s( 35.43%)p 1.82( 64.56%)d 0.00( 0.02%) 0.0000 0.0509 0.5926 0.0221 0.0000 0.0000 0.0000 0.0000 -0.0975 0.7975 0.0000 0.0000 0.0000 0.0000 0.0124 9. (0.00001) RY*( 2) N 1 s( 0.66%)p 0.21( 0.14%)d99.99( 99.20%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00001) RY*( 5) N 1 s( 63.33%)p 0.58( 36.67%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 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( 99.32%)p 0.00( 0.04%)d 0.01( 0.65%) 18. (0.00367) RY*( 1) N 2 s( 35.43%)p 1.82( 64.56%)d 0.00( 0.02%) 0.0000 0.0509 0.5926 0.0221 0.0000 0.0000 0.0000 0.0000 0.0975 -0.7975 0.0000 0.0000 0.0000 0.0000 0.0124 19. (0.00001) RY*( 2) N 2 s( 0.66%)p 0.21( 0.14%)d99.99( 99.20%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 5) N 2 s( 63.33%)p 0.58( 36.67%)d 0.00( 0.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 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( 99.32%)p 0.00( 0.04%)d 0.01( 0.65%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 32.00%)p 2.12( 67.88%)d 0.00( 0.12%) ( 50.00%) -0.7071* N 2 s( 32.00%)p 2.12( 67.88%)d 0.00( 0.12%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 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 4. CR ( 1) N 1 / 18. RY*( 1) N 2 2.83 15.01 0.184 5. CR ( 1) N 2 / 8. RY*( 1) N 1 2.83 15.01 0.184 6. LP ( 1) N 1 / 18. RY*( 1) N 2 4.25 1.37 0.068 7. LP ( 1) N 2 / 8. RY*( 1) N 1 4.25 1.37 0.068 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 -1.08373 2. BD ( 2) N 1 - N 2 2.00000 -0.43525 3. BD ( 3) N 1 - N 2 2.00000 -0.43525 4. CR ( 1) N 1 1.99981 -14.29755 18(v) 5. CR ( 1) N 2 1.99981 -14.29755 8(v) 6. LP ( 1) N 1 1.99649 -0.65827 18(v) 7. LP ( 1) N 2 1.99649 -0.65827 8(v) 8. RY*( 1) N 1 0.00367 0.71445 9. RY*( 2) N 1 0.00001 2.46514 10. RY*( 3) N 1 0.00000 0.67738 11. RY*( 4) N 1 0.00000 0.67738 12. RY*( 5) N 1 0.00001 0.76045 13. RY*( 6) N 1 0.00000 1.68305 14. RY*( 7) N 1 0.00000 1.97333 15. RY*( 8) N 1 0.00000 1.97333 16. RY*( 9) N 1 0.00000 1.68305 17. RY*( 10) N 1 0.00000 3.35141 18. RY*( 1) N 2 0.00367 0.71445 19. RY*( 2) N 2 0.00001 2.46514 20. RY*( 3) N 2 0.00000 0.67738 21. RY*( 4) N 2 0.00000 0.67738 22. RY*( 5) N 2 0.00001 0.76045 23. RY*( 6) N 2 0.00000 1.68305 24. RY*( 7) N 2 0.00000 1.97333 25. RY*( 8) N 2 0.00000 1.97333 26. RY*( 9) N 2 0.00000 1.68305 27. RY*( 10) N 2 0.00000 3.35141 28. BD*( 1) N 1 - N 2 0.00000 0.65216 29. BD*( 2) N 1 - N 2 0.00000 -0.03371 30. BD*( 3) N 1 - N 2 0.00000 -0.03371 ------------------------------- Total Lewis 13.99261 ( 99.9472%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00739 ( 0.0528%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.204642780 2 7 0.000000000 0.000000000 0.204642780 ------------------------------------------------------------------- Cartesian Forces: Max 0.204642780 RMS 0.118150564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.204642780 RMS 0.204642780 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.04823 ITU= 0 Eigenvalues --- 1.04823 RFO step: Lambda=-3.85351361D-02 EMin= 1.04823065D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13315132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26767 -0.20464 0.00000 -0.18830 -0.18830 2.07937 Item Value Threshold Converged? Maximum Force 0.204643 0.000450 NO RMS Force 0.204643 0.000300 NO Maximum Displacement 0.094152 0.001800 NO RMS Displacement 0.133151 0.001200 NO Predicted change in Energy=-1.995077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.550177 2 7 0 0.000000 0.000000 -0.550177 --------------------------------------------------------------------- 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 0.550177 2 7 0 0.000000 0.000000 -0.550177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.6155106 59.6155106 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 23.5648641994 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= 6.20D-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: "H:\1styearlab\N2\HHe_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.524052152 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 0.000000000 0.000000000 0.015841843 2 7 0.000000000 0.000000000 -0.015841843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015841843 RMS 0.009146292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015841843 RMS 0.015841843 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= -2.04D-02 DEPred=-2.00D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6491D-01 Trust test= 1.02D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.17089 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.17089 RFO step: Lambda= 0.00000000D+00 EMin= 1.17089469D+00 Quartic linear search produced a step of -0.05210. Iteration 1 RMS(Cart)= 0.00693755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.00D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07937 0.01584 0.00981 0.00000 0.00981 2.08918 Item Value Threshold Converged? Maximum Force 0.015842 0.000450 NO RMS Force 0.015842 0.000300 NO Maximum Displacement 0.004906 0.001800 NO RMS Displacement 0.006938 0.001200 NO Predicted change in Energy=-9.907241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552773 2 7 0 0.000000 0.000000 -0.552773 --------------------------------------------------------------------- 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 0.552773 2 7 0 0.000000 0.000000 -0.552773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0568942 59.0568942 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 23.4541991890 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: "H:\1styearlab\N2\HHe_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.524128669 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 0.000000000 0.000000000 -0.000145136 2 7 0.000000000 0.000000000 0.000145136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145136 RMS 0.000083794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145136 RMS 0.000145136 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= -7.65D-05 DEPred=-9.91D-05 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-03 DXNew= 8.4853D-01 2.9434D-02 Trust test= 7.72D-01 RLast= 9.81D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.62947 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.62947 RFO step: Lambda= 0.00000000D+00 EMin= 1.62946692D+00 Quartic linear search produced a step of -0.00925. Iteration 1 RMS(Cart)= 0.00006416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08918 -0.00015 -0.00009 0.00000 -0.00009 2.08909 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-6.461354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552773 2 7 0 0.000000 0.000000 -0.552773 --------------------------------------------------------------------- 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 0.552773 2 7 0 0.000000 0.000000 -0.552773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0568942 59.0568942 ********************************************************************** 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 -- -14.44678 -14.44513 -1.12381 -0.55344 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02414 -0.02414 0.41364 0.59106 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75115 0.75115 0.78515 Alpha virt. eigenvalues -- 1.23886 1.44993 1.44993 1.54796 1.54796 Alpha virt. eigenvalues -- 1.93898 1.93898 2.40430 2.59365 2.59365 Alpha virt. eigenvalues -- 2.81664 3.28939 3.58814 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12381 -0.55344 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22969 0.21417 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22969 0.21417 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 21 3S -0.04368 0.43438 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 0.88936 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96483 6 3S 0.98352 7 3PX 0.34578 8 3PY 0.34578 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96483 21 3S 0.98352 22 3PX 0.34578 23 3PY 0.34578 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450413 0.549587 2 N 0.549587 6.450413 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): = 38.8484 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0064 YYYY= -8.0064 ZZZZ= -30.5688 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0690 YYZZ= -6.0690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345419918898D+01 E-N=-3.026324507748D+02 KE= 1.084737990325D+02 Symmetry AG KE= 5.302666183195D+01 Symmetry B1G KE= 1.382738760893D-34 Symmetry B2G KE= 1.469118242967D-32 Symmetry B3G KE= 3.721897604886D-32 Symmetry AU KE= 4.500626724806D-34 Symmetry B1U KE= 4.865767661930D+01 Symmetry B2U KE= 3.394730290626D+00 Symmetry B3U KE= 3.394730290626D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446776 21.954608 2 (SGU)--O -14.445129 21.970867 3 (SGG)--O -1.123806 2.539803 4 (SGU)--O -0.553435 2.357972 5 (PIU)--O -0.462385 1.697365 6 (PIU)--O -0.462385 1.697365 7 (SGG)--O -0.426873 2.018920 8 (PIG)--V -0.024142 2.078655 9 (PIG)--V -0.024142 2.078655 10 (SGU)--V 0.413640 1.621760 11 (SGG)--V 0.591064 1.502022 12 (PIU)--V 0.605909 2.341510 13 (PIU)--V 0.605909 2.341510 14 (SGG)--V 0.640050 2.074507 15 (PIG)--V 0.751146 2.680737 16 (PIG)--V 0.751146 2.680737 17 (SGU)--V 0.785146 3.559795 18 (SGU)--V 1.238862 2.872609 19 (DLTG)--V 1.449926 2.592494 20 (DLTG)--V 1.449926 2.592494 21 (PIU)--V 1.547960 2.994315 22 (PIU)--V 1.547960 2.994315 23 (DLTU)--V 1.938985 3.095230 24 (DLTU)--V 1.938985 3.095230 25 (SGG)--V 2.404298 4.077903 26 (PIG)--V 2.593647 3.925193 27 (PIG)--V 2.593647 3.925193 28 (SGU)--V 2.816641 5.872344 29 (SGG)--V 3.289390 8.512950 30 (SGU)--V 3.588140 9.618690 Total kinetic energy from orbitals= 1.084737990325D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23058 2 N 1 S Val( 2S) 1.62484 -0.66457 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37465 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34164 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05434 13 N 1 dyz Ryd( 3d) 0.00455 2.05434 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55312 16 N 2 S Cor( 1S) 1.99975 -14.23058 17 N 2 S Val( 2S) 1.62484 -0.66457 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37465 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34164 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05434 28 N 2 dyz Ryd( 3d) 0.00455 2.05434 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55312 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)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( 61.83%)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( 63.50%)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( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24052 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23128 18(v) 5. CR ( 1) N 2 1.99975 -14.23128 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73200 9. RY*( 2) N 1 0.00004 1.44200 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 2.05050 15. RY*( 8) N 1 0.00000 2.05050 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91873 18. RY*( 1) N 2 0.00653 0.73200 19. RY*( 2) N 2 0.00004 1.44200 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 2.05050 25. RY*( 8) N 2 0.00000 2.05050 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91873 28. BD*( 1) N 1 - N 2 0.00000 0.89821 29. BD*( 2) N 1 - N 2 0.00000 0.02498 30. BD*( 3) N 1 - N 2 0.00000 0.02498 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L4-035|FOpt|RB3LYP|6-31G(d,p)|N2|HH2218|19- Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||N2 optimisation||0,1|N,0.,0.,0.5527727255| N,0.,0.,-0.5527727255||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.52 41287|RMSD=1.831e-009|RMSF=8.379e-005|Dipole=0.,0.,0.|Quadrupole=0.386 1121,0.3861121,-0.7722243,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 19:59:31 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: "H:\1styearlab\N2\HHe_N2_optf_pop.chk" --------------- N2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.5527727255 N,0,0.,0.,-0.5527727255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552773 2 7 0 0.000000 0.000000 -0.552773 --------------------------------------------------------------------- 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 0.552773 2 7 0 0.000000 0.000000 -0.552773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0568942 59.0568942 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 23.4541991890 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: "H:\1styearlab\N2\HHe_N2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -109.524128669 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= 5.38D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44678 -14.44513 -1.12381 -0.55344 -0.46239 Alpha occ. eigenvalues -- -0.46239 -0.42687 Alpha virt. eigenvalues -- -0.02414 -0.02414 0.41364 0.59106 0.60591 Alpha virt. eigenvalues -- 0.60591 0.64005 0.75115 0.75115 0.78515 Alpha virt. eigenvalues -- 1.23886 1.44993 1.44993 1.54796 1.54796 Alpha virt. eigenvalues -- 1.93898 1.93898 2.40430 2.59365 2.59365 Alpha virt. eigenvalues -- 2.81664 3.28939 3.58814 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44678 -14.44513 -1.12381 -0.55344 -0.46239 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15235 0.00000 2 2S 0.02476 0.02456 0.33962 0.33498 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22969 0.21417 0.00000 6 3S 0.00196 0.00542 0.19063 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00124 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00124 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15235 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33498 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22969 0.21417 0.00000 21 3S 0.00196 -0.00542 0.19063 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23423 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00124 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00124 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.03878 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46239 -0.42687 -0.02414 -0.02414 0.41364 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.45359 0.00000 0.00000 0.50483 0.00000 4 2PY 0.00000 0.00000 0.50483 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12336 6 3S 0.00000 0.34074 0.00000 0.00000 3.85239 7 3PX 0.23423 0.00000 0.00000 0.55951 0.00000 8 3PY 0.00000 0.00000 0.55951 0.00000 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58331 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 0.04681 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03878 0.00000 0.00000 0.01323 0.00000 15 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.45359 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.00000 0.00000 -0.50483 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12336 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85239 22 3PX 0.23423 0.00000 0.00000 -0.55951 0.00000 23 3PY 0.00000 0.00000 -0.55951 0.00000 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58331 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 -0.04681 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03878 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.00000 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59106 0.60591 0.60591 0.64005 0.75115 1 1 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 2 2S 0.45996 0.00000 0.00000 -0.73276 0.00000 3 2PX 0.00000 0.00000 0.63286 0.00000 -0.68547 4 2PY 0.00000 0.63286 0.00000 0.00000 0.00000 5 2PZ -0.36274 0.00000 0.00000 -0.37663 0.00000 6 3S -0.31162 0.00000 0.00000 1.03739 0.00000 7 3PX 0.00000 0.00000 -0.62768 0.00000 1.21679 8 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 9 3PZ 0.89035 0.00000 0.00000 0.38368 0.00000 10 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 11 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 12 4ZZ 0.15522 0.00000 0.00000 -0.17383 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.08311 0.00000 -0.04692 15 4YZ 0.00000 -0.08311 0.00000 0.00000 0.00000 16 2 N 1S 0.02746 0.00000 0.00000 0.01157 0.00000 17 2S 0.45996 0.00000 0.00000 -0.73276 0.00000 18 2PX 0.00000 0.00000 0.63286 0.00000 0.68547 19 2PY 0.00000 0.63286 0.00000 0.00000 0.00000 20 2PZ 0.36274 0.00000 0.00000 0.37663 0.00000 21 3S -0.31162 0.00000 0.00000 1.03739 0.00000 22 3PX 0.00000 0.00000 -0.62768 0.00000 -1.21679 23 3PY 0.00000 -0.62768 0.00000 0.00000 0.00000 24 3PZ -0.89035 0.00000 0.00000 -0.38368 0.00000 25 4XX 0.04743 0.00000 0.00000 -0.14905 0.00000 26 4YY 0.04743 0.00000 0.00000 -0.14905 0.00000 27 4ZZ 0.15522 0.00000 0.00000 -0.17383 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.08311 0.00000 -0.04692 30 4YZ 0.00000 0.08311 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78515 1.23886 1.44993 1.44993 1 1 N 1S 0.00000 -0.06536 -0.02257 0.00000 0.00000 2 2S 0.00000 -0.24419 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68547 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72860 0.28303 0.00000 0.00000 6 3S 0.00000 1.24185 6.89653 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21679 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01612 -3.12434 0.00000 0.00000 10 4XX 0.00000 -0.01367 -0.23157 0.00000 0.56505 11 4YY 0.00000 -0.01367 -0.23157 0.00000 -0.56505 12 4ZZ 0.00000 -0.31291 0.01055 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04692 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06536 0.02257 0.00000 0.00000 17 2S 0.00000 0.24419 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68547 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72860 0.28303 0.00000 0.00000 21 3S 0.00000 -1.24185 -6.89653 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21679 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01612 -3.12434 0.00000 0.00000 25 4XX 0.00000 0.01367 0.23157 0.00000 0.56505 26 4YY 0.00000 0.01367 0.23157 0.00000 -0.56505 27 4ZZ 0.00000 0.31291 -0.01055 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65247 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04692 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54796 1.54796 1.93898 1.93898 2.40430 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12545 2 2S 0.00000 0.00000 0.00000 0.00000 0.34621 3 2PX 0.00000 0.26227 0.00000 0.00000 0.00000 4 2PY 0.26227 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33727 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52840 7 3PX 0.00000 -0.05545 0.00000 0.00000 0.00000 8 3PY -0.05545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56333 10 4XX 0.00000 0.00000 0.00000 0.67399 0.66673 11 4YY 0.00000 0.00000 0.00000 -0.67399 0.66673 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77826 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 0.12545 17 2S 0.00000 0.00000 0.00000 0.00000 0.34621 18 2PX 0.00000 0.26227 0.00000 0.00000 0.00000 19 2PY 0.26227 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33727 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52840 22 3PX 0.00000 -0.05545 0.00000 0.00000 0.00000 23 3PY -0.05545 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56333 25 4XX 0.00000 0.00000 0.00000 -0.67399 0.66673 26 4YY 0.00000 0.00000 0.00000 0.67399 0.66673 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77826 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 -- 2.59365 2.59365 2.81664 3.28939 3.58814 1 1 N 1S 0.00000 0.00000 0.00111 -0.24614 -0.35226 2 2S 0.00000 0.00000 0.43775 1.27461 0.54804 3 2PX 0.00000 -0.23450 0.00000 0.00000 0.00000 4 2PY -0.23450 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08729 -0.13974 0.41622 6 3S 0.00000 0.00000 3.22487 0.81715 3.95467 7 3PX 0.00000 -0.48345 0.00000 0.00000 0.00000 8 3PY -0.48345 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72698 0.05298 -1.23969 10 4XX 0.00000 0.00000 -0.49822 -0.79690 -1.08154 11 4YY 0.00000 0.00000 -0.49822 -0.79690 -1.08154 12 4ZZ 0.00000 0.00000 1.34847 -1.09199 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10794 0.00000 0.00000 0.00000 15 4YZ 1.10794 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00111 -0.24614 0.35226 17 2S 0.00000 0.00000 -0.43775 1.27461 -0.54804 18 2PX 0.00000 0.23450 0.00000 0.00000 0.00000 19 2PY 0.23450 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08729 0.13974 0.41622 21 3S 0.00000 0.00000 -3.22487 0.81715 -3.95467 22 3PX 0.00000 0.48345 0.00000 0.00000 0.00000 23 3PY 0.48345 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72698 -0.05298 -1.23969 25 4XX 0.00000 0.00000 0.49822 -0.79690 1.08154 26 4YY 0.00000 0.00000 0.49822 -0.79690 1.08154 27 4ZZ 0.00000 0.00000 -1.34847 -1.09199 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10794 0.00000 0.00000 0.00000 30 4YZ 1.10794 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ -0.05092 0.08421 0.00000 0.00000 0.61854 6 3S -0.25414 0.56012 0.00000 0.00000 0.45427 7 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 9 3PZ -0.03323 0.06061 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 -0.01900 0.00000 0.00000 0.08568 17 2S -0.01900 0.02857 0.00000 0.00000 -0.20255 18 2PX 0.00000 0.00000 0.41148 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41148 0.00000 20 2PZ -0.08568 0.20255 0.00000 0.00000 -0.43505 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ -0.00916 0.02284 0.00000 0.00000 -0.16694 25 4XX 0.00417 -0.00782 0.00000 0.00000 0.00903 26 4YY 0.00417 -0.00782 0.00000 0.00000 0.00903 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00487 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00487 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04749 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00916 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00782 18 2PX 0.00000 0.21249 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21249 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16694 -0.00903 21 3S -0.26732 0.00000 0.00000 0.05343 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05343 0.00000 0.00000 -0.07011 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00782 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00903 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.05092 -0.08421 0.00000 0.00000 0.61854 21 3S -0.25414 0.56012 0.00000 0.00000 -0.45427 22 3PX 0.00000 0.00000 0.21249 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21249 0.00000 24 3PZ 0.03323 -0.06061 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 -0.00487 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00487 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04749 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47982 3 2PX 0.00000 0.00000 0.41148 4 2PY 0.00000 0.00000 0.00000 0.41148 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 6 3S -0.04368 0.43438 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00624 0.00000 0.00000 0.06008 18 2PX 0.00000 0.00000 0.05127 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05127 0.00000 20 2PZ -0.00414 0.06008 0.00000 0.00000 0.14828 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00092 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01990 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00138 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00138 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87710 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00092 0.00000 0.00000 0.01990 -0.00138 21 3S -0.16830 0.00000 0.00000 -0.03236 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03236 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00138 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47982 18 2PX 0.00000 0.00000 0.41148 19 2PY 0.00000 0.00000 0.00000 0.41148 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61854 21 3S -0.04368 0.43438 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 0.88936 3 2PX 0.63573 4 2PY 0.63573 5 2PZ 0.96483 6 3S 0.98352 7 3PX 0.34578 8 3PY 0.34578 9 3PZ 0.19768 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01849 15 4YZ 0.01849 16 2 N 1S 1.99299 17 2S 0.88936 18 2PX 0.63573 19 2PY 0.63573 20 2PZ 0.96483 21 3S 0.98352 22 3PX 0.34578 23 3PY 0.34578 24 3PZ 0.19768 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01849 30 4YZ 0.01849 Condensed to atoms (all electrons): 1 2 1 N 6.450413 0.549587 2 N 0.549587 6.450413 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): = 38.8484 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= -10.0491 YY= -10.0491 ZZ= -11.6071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5193 YY= 0.5193 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0064 YYYY= -8.0064 ZZZZ= -30.5688 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6688 XXZZ= -6.0690 YYZZ= -6.0690 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345419918898D+01 E-N=-3.026324507748D+02 KE= 1.084737990325D+02 Symmetry AG KE= 5.302666183195D+01 Symmetry B1G KE= 1.382738760893D-34 Symmetry B2G KE= 1.016315812302D-32 Symmetry B3G KE= 3.842115370807D-32 Symmetry AU KE= 4.500626724806D-34 Symmetry B1U KE= 4.865767661930D+01 Symmetry B2U KE= 3.394730290626D+00 Symmetry B3U KE= 3.394730290626D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446776 21.954608 2 (SGU)--O -14.445129 21.970867 3 (SGG)--O -1.123806 2.539803 4 (SGU)--O -0.553435 2.357972 5 (PIU)--O -0.462385 1.697365 6 (PIU)--O -0.462385 1.697365 7 (SGG)--O -0.426873 2.018920 8 (PIG)--V -0.024142 2.078655 9 (PIG)--V -0.024142 2.078655 10 (SGU)--V 0.413640 1.621760 11 (SGG)--V 0.591064 1.502022 12 (PIU)--V 0.605909 2.341510 13 (PIU)--V 0.605909 2.341510 14 (SGG)--V 0.640050 2.074507 15 (PIG)--V 0.751146 2.680737 16 (PIG)--V 0.751146 2.680737 17 (SGU)--V 0.785146 3.559795 18 (SGU)--V 1.238862 2.872609 19 (DLTG)--V 1.449926 2.592494 20 (DLTG)--V 1.449926 2.592494 21 (PIU)--V 1.547960 2.994315 22 (PIU)--V 1.547960 2.994315 23 (DLTU)--V 1.938985 3.095230 24 (DLTU)--V 1.938985 3.095230 25 (SGG)--V 2.404298 4.077903 26 (PIG)--V 2.593647 3.925193 27 (PIG)--V 2.593647 3.925193 28 (SGU)--V 2.816641 5.872344 29 (SGG)--V 3.289390 8.512950 30 (SGU)--V 3.588140 9.618690 Total kinetic energy from orbitals= 1.084737990325D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.335 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.344 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23058 2 N 1 S Val( 2S) 1.62484 -0.66457 3 N 1 S Ryd( 3S) 0.02193 0.91129 4 N 1 S Ryd( 4S) 0.00002 3.37465 5 N 1 px Val( 2p) 0.99541 -0.22155 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22155 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34164 -0.18559 10 N 1 pz Ryd( 3p) 0.00667 0.62728 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05434 13 N 1 dyz Ryd( 3d) 0.00455 2.05434 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55312 16 N 2 S Cor( 1S) 1.99975 -14.23058 17 N 2 S Val( 2S) 1.62484 -0.66457 18 N 2 S Ryd( 3S) 0.02193 0.91129 19 N 2 S Ryd( 4S) 0.00002 3.37465 20 N 2 px Val( 2p) 0.99541 -0.22155 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22155 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34164 -0.18559 25 N 2 pz Ryd( 3p) 0.00667 0.62728 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05434 28 N 2 dyz Ryd( 3d) 0.00455 2.05434 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55312 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95731 0.04294 7.00000 N 2 0.00000 1.99975 4.95731 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08588 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91412 ( 99.3866% of 14) Natural Rydberg Basis 0.08588 ( 0.6134% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98686 0.01314 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.874% of 10) ================== ============================ Total Lewis 13.98686 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01314 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)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( 61.83%)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( 63.50%)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( 63.50%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.71%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.83%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.98 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.98 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24052 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46239 3. BD ( 3) N 1 - N 2 2.00000 -0.46239 4. CR ( 1) N 1 1.99975 -14.23128 18(v) 5. CR ( 1) N 2 1.99975 -14.23128 8(v) 6. LP ( 1) N 1 1.99368 -0.63888 18(v) 7. LP ( 1) N 2 1.99368 -0.63888 8(v) 8. RY*( 1) N 1 0.00653 0.73200 9. RY*( 2) N 1 0.00004 1.44200 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 2.05050 15. RY*( 8) N 1 0.00000 2.05050 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91873 18. RY*( 1) N 2 0.00653 0.73200 19. RY*( 2) N 2 0.00004 1.44200 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 2.05050 25. RY*( 8) N 2 0.00000 2.05050 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91873 28. BD*( 1) N 1 - N 2 0.00000 0.89821 29. BD*( 2) N 1 - N 2 0.00000 0.02498 30. BD*( 3) N 1 - N 2 0.00000 0.02498 ------------------------------- Total Lewis 13.98686 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0011 0.0013 16.8214 16.8214 2456.9088 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 -- 2456.9088 Red. masses -- 14.0031 Frc consts -- 49.8026 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 30.55937 30.55937 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) 2.83428 Rotational constant (GHZ): 59.056894 Zero-point vibrational energy 14695.6 (Joules/Mol) 3.51233 (Kcal/Mol) Vibrational temperatures: 3534.94 (Kelvin) Zero-point correction= 0.005597 (Hartree/Particle) Thermal correction to Energy= 0.007958 Thermal correction to Enthalpy= 0.008902 Thermal correction to Gibbs Free Energy= -0.012853 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516171 Sum of electronic and thermal Enthalpies= -109.515227 Sum of electronic and thermal Free Energies= -109.536981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.512 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.816112D+06 5.911750 13.612306 Total V=0 0.306408D+09 8.486300 19.540429 Vib (Bot) 0.266350D-02 -2.574548 -5.928115 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 0.525971D+02 1.720962 3.962661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000145137 2 7 0.000000000 0.000000000 0.000145137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145137 RMS 0.000083795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145137 RMS 0.000145137 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 1.59942 ITU= 0 Eigenvalues --- 1.59942 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08918 -0.00015 0.00000 -0.00009 -0.00009 2.08909 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-6.585142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-035|Freq|RB3LYP|6-31G(d,p)|N2|HH2218|19- Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||N2 optimisation||0,1|N,0.,0.,0.5527727255|N,0.,0.,-0.552 7727255||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0.0 00e+000|RMSF=8.380e-005|ZeroPoint=0.0055973|Thermal=0.0079578|Dipole=0 .,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.|Polar=6.1379469,0.,6.1379469,0.,0.,13.3346817|PG=D*H [C*(N1.N1)]|N Imag=0||0.00007497,0.,0.00007497,0.,0.,1.59942141,-0.00007497,0.,0.,0. 00007497,0.,-0.00007497,0.,0.,0.00007497,0.,0.,-1.59942141,0.,0.,1.599 42141||0.,0.,0.00014514,0.,0.,-0.00014514|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 19:59:46 2019.