Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12244. 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 20-Feb-2019 ****************************************** %chk=H:\1styearlab\jy8418_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 01485762 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.73071 -0.10836 0. N -2.89071 -0.10836 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.16 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 -1.730706 -0.108359 0.000000 2 7 0 -2.890706 -0.108359 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.580000 2 7 0 0.000000 0.000000 -0.580000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.6423542 53.6423542 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 22.3531751904 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= 7.94D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=995061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -109.516664821 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0122 ********************************************************************** 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) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.45918 -14.45812 -1.09173 -0.56803 -0.44620 Alpha occ. eigenvalues -- -0.44620 -0.42477 Alpha virt. eigenvalues -- -0.04866 -0.04866 0.38447 0.60502 0.61531 Alpha virt. eigenvalues -- 0.61531 0.63835 0.72219 0.74275 0.74275 Alpha virt. eigenvalues -- 1.19046 1.46783 1.46783 1.50395 1.50395 Alpha virt. eigenvalues -- 1.90667 1.90667 2.35143 2.53853 2.53853 Alpha virt. eigenvalues -- 2.73135 3.27476 3.55052 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.45918 -14.45812 -1.09173 -0.56803 -0.44620 1 1 N 1S 0.70204 0.70209 -0.15653 -0.15425 0.00000 2 2S 0.02455 0.02413 0.34098 0.34467 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45139 5 2PZ -0.00112 -0.00168 -0.21856 0.20022 0.00000 6 3S 0.00191 0.00452 0.20276 0.53021 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.24441 9 3PZ 0.00042 -0.00118 -0.03550 0.05529 0.00000 10 4XX -0.00558 -0.00590 -0.01255 -0.00188 0.00000 11 4YY -0.00558 -0.00590 -0.01255 -0.00188 0.00000 12 4ZZ -0.00572 -0.00434 0.02059 -0.03276 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 -0.03731 16 2 N 1S 0.70204 -0.70209 -0.15653 0.15425 0.00000 17 2S 0.02455 -0.02413 0.34098 -0.34467 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45139 20 2PZ 0.00112 -0.00168 0.21856 0.20022 0.00000 21 3S 0.00191 -0.00452 0.20276 -0.53021 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.24441 24 3PZ -0.00042 -0.00118 0.03550 0.05529 0.00000 25 4XX -0.00558 0.00590 -0.01255 0.00188 0.00000 26 4YY -0.00558 0.00590 -0.01255 0.00188 0.00000 27 4ZZ -0.00572 0.00434 0.02059 0.03276 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 0.03731 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.44620 -0.42477 -0.04866 -0.04866 0.38447 1 1 N 1S 0.00000 -0.06045 0.00000 0.00000 -0.10488 2 2S 0.00000 0.10594 0.00000 0.00000 0.24713 3 2PX 0.45139 0.00000 0.00000 0.50754 0.00000 4 2PY 0.00000 0.00000 0.50754 0.00000 0.00000 5 2PZ 0.00000 0.46085 0.00000 0.00000 -0.21401 6 3S 0.00000 0.33114 0.00000 0.00000 3.15792 7 3PX 0.24441 0.00000 0.00000 0.52268 0.00000 8 3PY 0.00000 0.00000 0.52268 0.00000 0.00000 9 3PZ 0.00000 0.20098 0.00000 0.00000 -2.26248 10 4XX 0.00000 0.00167 0.00000 0.00000 0.00409 11 4YY 0.00000 0.00167 0.00000 0.00000 0.00409 12 4ZZ 0.00000 -0.02836 0.00000 0.00000 0.02850 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.03731 0.00000 0.00000 0.01261 0.00000 15 4YZ 0.00000 0.00000 0.01261 0.00000 0.00000 16 2 N 1S 0.00000 -0.06045 0.00000 0.00000 0.10488 17 2S 0.00000 0.10594 0.00000 0.00000 -0.24713 18 2PX 0.45139 0.00000 0.00000 -0.50754 0.00000 19 2PY 0.00000 0.00000 -0.50754 0.00000 0.00000 20 2PZ 0.00000 -0.46085 0.00000 0.00000 -0.21401 21 3S 0.00000 0.33114 0.00000 0.00000 -3.15792 22 3PX 0.24441 0.00000 0.00000 -0.52268 0.00000 23 3PY 0.00000 0.00000 -0.52268 0.00000 0.00000 24 3PZ 0.00000 -0.20098 0.00000 0.00000 -2.26248 25 4XX 0.00000 0.00167 0.00000 0.00000 -0.00409 26 4YY 0.00000 0.00167 0.00000 0.00000 -0.00409 27 4ZZ 0.00000 -0.02836 0.00000 0.00000 -0.02850 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.03731 0.00000 0.00000 0.01261 0.00000 30 4YZ 0.00000 0.00000 0.01261 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.60502 0.61531 0.61531 0.63835 0.72219 1 1 N 1S 0.02583 0.00000 0.00000 0.01515 0.04810 2 2S 0.54825 0.00000 0.00000 -0.67699 0.17831 3 2PX 0.00000 0.64788 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.64788 0.00000 0.00000 5 2PZ -0.33751 0.00000 0.00000 -0.41496 0.73769 6 3S -0.45562 0.00000 0.00000 0.99118 -0.28777 7 3PX 0.00000 -0.63010 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.63010 0.00000 0.00000 9 3PZ 0.79628 0.00000 0.00000 0.48895 -0.54775 10 4XX 0.06238 0.00000 0.00000 -0.14182 0.00958 11 4YY 0.06238 0.00000 0.00000 -0.14182 0.00958 12 4ZZ 0.19004 0.00000 0.00000 -0.14396 0.28884 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.07947 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07947 0.00000 0.00000 16 2 N 1S 0.02583 0.00000 0.00000 0.01515 -0.04810 17 2S 0.54825 0.00000 0.00000 -0.67699 -0.17831 18 2PX 0.00000 0.64788 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.64788 0.00000 0.00000 20 2PZ 0.33751 0.00000 0.00000 0.41496 0.73769 21 3S -0.45562 0.00000 0.00000 0.99118 0.28777 22 3PX 0.00000 -0.63010 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.63010 0.00000 0.00000 24 3PZ -0.79628 0.00000 0.00000 -0.48895 -0.54775 25 4XX 0.06238 0.00000 0.00000 -0.14182 -0.00958 26 4YY 0.06238 0.00000 0.00000 -0.14182 -0.00958 27 4ZZ 0.19004 0.00000 0.00000 -0.14396 -0.28884 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.07947 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.07947 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.74275 0.74275 1.19046 1.46783 1.46783 1 1 N 1S 0.00000 0.00000 -0.03194 0.00000 0.00000 2 2S 0.00000 0.00000 -1.26204 0.00000 0.00000 3 2PX -0.68035 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.68035 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24724 0.00000 0.00000 6 3S 0.00000 0.00000 6.19692 0.00000 0.00000 7 3PX 1.17921 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.17921 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -2.87640 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.21714 0.00000 0.57196 11 4YY 0.00000 0.00000 -0.21714 0.00000 -0.57196 12 4ZZ 0.00000 0.00000 -0.05818 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.66044 0.00000 14 4XZ -0.03177 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.03177 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.03194 0.00000 0.00000 17 2S 0.00000 0.00000 1.26204 0.00000 0.00000 18 2PX 0.68035 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.68035 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24724 0.00000 0.00000 21 3S 0.00000 0.00000 -6.19692 0.00000 0.00000 22 3PX -1.17921 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -1.17921 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -2.87640 0.00000 0.00000 25 4XX 0.00000 0.00000 0.21714 0.00000 0.57196 26 4YY 0.00000 0.00000 0.21714 0.00000 -0.57196 27 4ZZ 0.00000 0.00000 0.05818 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.66044 0.00000 29 4XZ -0.03177 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.03177 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.50395 1.50395 1.90667 1.90667 2.35143 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.09858 2 2S 0.00000 0.00000 0.00000 0.00000 0.35266 3 2PX 0.00000 0.23336 0.00000 0.00000 0.00000 4 2PY 0.23336 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.35885 6 3S 0.00000 0.00000 0.00000 0.00000 -0.48028 7 3PX 0.00000 -0.04005 0.00000 0.00000 0.00000 8 3PY -0.04005 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.51694 10 4XX 0.00000 0.00000 0.00000 0.66277 0.61838 11 4YY 0.00000 0.00000 0.00000 -0.66277 0.61838 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56645 13 4XY 0.00000 0.00000 0.76530 0.00000 0.00000 14 4XZ 0.00000 0.60054 0.00000 0.00000 0.00000 15 4YZ 0.60054 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.09858 17 2S 0.00000 0.00000 0.00000 0.00000 0.35266 18 2PX 0.00000 0.23336 0.00000 0.00000 0.00000 19 2PY 0.23336 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35885 21 3S 0.00000 0.00000 0.00000 0.00000 -0.48028 22 3PX 0.00000 -0.04005 0.00000 0.00000 0.00000 23 3PY -0.04005 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.51694 25 4XX 0.00000 0.00000 0.00000 -0.66277 0.61838 26 4YY 0.00000 0.00000 0.00000 0.66277 0.61838 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56645 28 4XY 0.00000 0.00000 -0.76530 0.00000 0.00000 29 4XZ 0.00000 -0.60054 0.00000 0.00000 0.00000 30 4YZ -0.60054 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.53853 2.53853 2.73135 3.27476 3.55052 1 1 N 1S 0.00000 0.00000 -0.01857 -0.26252 -0.33994 2 2S 0.00000 0.00000 0.20615 1.21121 0.62725 3 2PX -0.16492 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.16492 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.93091 -0.12565 0.37500 6 3S 0.00000 0.00000 3.12262 0.85068 3.52292 7 3PX -0.44912 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.44912 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.74208 0.01797 -1.09205 10 4XX 0.00000 0.00000 -0.49643 -0.84041 -1.07159 11 4YY 0.00000 0.00000 -0.49643 -0.84041 -1.07159 12 4ZZ 0.00000 0.00000 1.34332 -1.01415 -1.19412 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.05187 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.05187 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.01857 -0.26252 0.33994 17 2S 0.00000 0.00000 -0.20615 1.21121 -0.62725 18 2PX 0.16492 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.16492 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.93091 0.12565 0.37500 21 3S 0.00000 0.00000 -3.12262 0.85068 -3.52292 22 3PX 0.44912 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.44912 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.74208 -0.01797 -1.09205 25 4XX 0.00000 0.00000 0.49643 -0.84041 1.07159 26 4YY 0.00000 0.00000 0.49643 -0.84041 1.07159 27 4ZZ 0.00000 0.00000 -1.34332 -1.01415 1.19412 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.05187 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.05187 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07549 2 2S -0.15754 0.49493 3 2PX 0.00000 0.00000 0.40750 4 2PY 0.00000 0.00000 0.00000 0.40750 5 2PZ -0.05300 0.08648 0.00000 0.00000 0.60049 6 3S -0.25805 0.57423 0.00000 0.00000 0.42887 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 9 3PZ -0.03131 0.05645 0.00000 0.00000 0.22290 10 4XX -0.01182 -0.01005 0.00000 0.00000 0.00631 11 4YY -0.01182 -0.01005 0.00000 0.00000 0.00631 12 4ZZ -0.00704 -0.01504 0.00000 0.00000 -0.04823 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03368 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03368 0.00000 16 2 N 1S 0.00857 -0.01264 0.00000 0.00000 0.07527 17 2S -0.01264 0.01743 0.00000 0.00000 -0.18940 18 2PX 0.00000 0.00000 0.40750 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.40750 0.00000 20 2PZ -0.07527 0.18940 0.00000 0.00000 -0.44012 21 3S 0.05639 -0.15718 0.00000 0.00000 0.00427 22 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 24 3PZ -0.00611 0.01966 0.00000 0.00000 -0.17862 25 4XX 0.00359 -0.00690 0.00000 0.00000 0.00777 26 4YY 0.00359 -0.00690 0.00000 0.00000 0.00777 27 4ZZ -0.01507 0.03055 0.00000 0.00000 -0.02202 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03368 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03368 0.00000 6 7 8 9 10 6 3S 0.86381 7 3PX 0.00000 0.11947 8 3PY 0.00000 0.00000 0.11947 9 3PZ 0.17733 0.00000 0.00000 0.08942 10 4XX -0.00604 0.00000 0.00000 0.00136 0.00046 11 4YY -0.00604 0.00000 0.00000 0.00136 0.00046 12 4ZZ -0.04523 0.00000 0.00000 -0.01648 -0.00037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01824 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01824 0.00000 0.00000 16 2 N 1S 0.05639 0.00000 0.00000 0.00611 0.00359 17 2S -0.15718 0.00000 0.00000 -0.01966 -0.00690 18 2PX 0.00000 0.22064 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.22064 0.00000 0.00000 20 2PZ -0.00427 0.00000 0.00000 -0.17862 -0.00777 21 3S -0.26075 0.00000 0.00000 0.06009 -0.00196 22 3PX 0.00000 0.11947 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.11947 0.00000 0.00000 24 3PZ -0.06009 0.00000 0.00000 -0.07719 -0.00175 25 4XX -0.00196 0.00000 0.00000 0.00175 0.00031 26 4YY -0.00196 0.00000 0.00000 0.00175 0.00031 27 4ZZ 0.02433 0.00000 0.00000 -0.00925 -0.00072 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01824 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01824 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00046 12 4ZZ -0.00037 0.00471 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00278 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00278 16 2 N 1S 0.00359 -0.01507 0.00000 0.00000 0.00000 17 2S -0.00690 0.03055 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03368 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03368 20 2PZ -0.00777 0.02202 0.00000 0.00000 0.00000 21 3S -0.00196 0.02433 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01824 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01824 24 3PZ -0.00175 0.00925 0.00000 0.00000 0.00000 25 4XX 0.00031 -0.00072 0.00000 0.00000 0.00000 26 4YY 0.00031 -0.00072 0.00000 0.00000 0.00000 27 4ZZ -0.00072 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 -0.00278 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00278 16 17 18 19 20 16 2 N 1S 2.07549 17 2S -0.15754 0.49493 18 2PX 0.00000 0.00000 0.40750 19 2PY 0.00000 0.00000 0.00000 0.40750 20 2PZ 0.05300 -0.08648 0.00000 0.00000 0.60049 21 3S -0.25805 0.57423 0.00000 0.00000 -0.42887 22 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 24 3PZ 0.03131 -0.05645 0.00000 0.00000 0.22290 25 4XX -0.01182 -0.01005 0.00000 0.00000 -0.00631 26 4YY -0.01182 -0.01005 0.00000 0.00000 -0.00631 27 4ZZ -0.00704 -0.01504 0.00000 0.00000 0.04823 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03368 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03368 0.00000 21 22 23 24 25 21 3S 0.86381 22 3PX 0.00000 0.11947 23 3PY 0.00000 0.00000 0.11947 24 3PZ -0.17733 0.00000 0.00000 0.08942 25 4XX -0.00604 0.00000 0.00000 -0.00136 0.00046 26 4YY -0.00604 0.00000 0.00000 -0.00136 0.00046 27 4ZZ -0.04523 0.00000 0.00000 0.01648 -0.00037 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01824 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01824 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00046 27 4ZZ -0.00037 0.00471 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00278 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00278 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07549 2 2S -0.03501 0.49493 3 2PX 0.00000 0.00000 0.40750 4 2PY 0.00000 0.00000 0.00000 0.40750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60049 6 3S -0.04435 0.44532 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11575 10 4XX -0.00060 -0.00639 0.00000 0.00000 0.00000 11 4YY -0.00060 -0.00639 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00957 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 -0.00021 0.00000 0.00000 -0.00281 17 2S -0.00021 0.00325 0.00000 0.00000 0.04966 18 2PX 0.00000 0.00000 0.04209 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04209 0.00000 20 2PZ -0.00281 0.04966 0.00000 0.00000 0.13983 21 3S 0.00362 -0.05561 0.00000 0.00000 -0.00099 22 3PX 0.00000 0.00000 0.05063 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05063 0.00000 24 3PZ -0.00077 0.01083 0.00000 0.00000 0.02587 25 4XX 0.00001 -0.00069 0.00000 0.00000 -0.00105 26 4YY 0.00001 -0.00069 0.00000 0.00000 -0.00105 27 4ZZ -0.00144 0.01306 0.00000 0.00000 0.00954 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00840 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00840 0.00000 6 7 8 9 10 6 3S 0.86381 7 3PX 0.00000 0.11947 8 3PY 0.00000 0.00000 0.11947 9 3PZ 0.00000 0.00000 0.00000 0.08942 10 4XX -0.00405 0.00000 0.00000 0.00000 0.00046 11 4YY -0.00405 0.00000 0.00000 0.00000 0.00015 12 4ZZ -0.03032 0.00000 0.00000 0.00000 -0.00012 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 0.00362 0.00000 0.00000 -0.00077 0.00001 17 2S -0.05561 0.00000 0.00000 0.01083 -0.00069 18 2PX 0.00000 0.05063 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05063 0.00000 0.00000 20 2PZ -0.00099 0.00000 0.00000 0.02587 -0.00105 21 3S -0.15667 0.00000 0.00000 -0.03644 -0.00059 22 3PX 0.00000 0.07178 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.07178 0.00000 0.00000 24 3PZ -0.03644 0.00000 0.00000 0.00087 -0.00084 25 4XX -0.00059 0.00000 0.00000 -0.00084 0.00004 26 4YY -0.00059 0.00000 0.00000 -0.00084 0.00001 27 4ZZ 0.01040 0.00000 0.00000 0.00397 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00400 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00400 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00046 12 4ZZ -0.00012 0.00471 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00278 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00278 16 2 N 1S 0.00001 -0.00144 0.00000 0.00000 0.00000 17 2S -0.00069 0.01306 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00840 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00840 20 2PZ -0.00105 0.00954 0.00000 0.00000 0.00000 21 3S -0.00059 0.01040 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00400 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00400 24 3PZ -0.00084 0.00397 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00017 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00017 0.00000 0.00000 0.00000 27 4ZZ -0.00017 0.00017 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00116 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 16 17 18 19 20 16 2 N 1S 2.07549 17 2S -0.03501 0.49493 18 2PX 0.00000 0.00000 0.40750 19 2PY 0.00000 0.00000 0.00000 0.40750 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60049 21 3S -0.04435 0.44532 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11575 25 4XX -0.00060 -0.00639 0.00000 0.00000 0.00000 26 4YY -0.00060 -0.00639 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00957 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 0.86381 22 3PX 0.00000 0.11947 23 3PY 0.00000 0.00000 0.11947 24 3PZ 0.00000 0.00000 0.00000 0.08942 25 4XX -0.00405 0.00000 0.00000 0.00000 0.00046 26 4YY -0.00405 0.00000 0.00000 0.00000 0.00015 27 4ZZ -0.03032 0.00000 0.00000 0.00000 -0.00012 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 0.00046 27 4ZZ -0.00012 0.00471 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00278 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00278 Gross orbital populations: 1 1 1 N 1S 1.99298 2 2S 0.90250 3 2PX 0.62319 4 2PY 0.62319 5 2PZ 0.93525 6 3S 0.98949 7 3PX 0.36046 8 3PY 0.36046 9 3PZ 0.20784 10 4XX -0.01382 11 4YY -0.01382 12 4ZZ -0.00042 13 4XY 0.00000 14 4XZ 0.01635 15 4YZ 0.01635 16 2 N 1S 1.99298 17 2S 0.90250 18 2PX 0.62319 19 2PY 0.62319 20 2PZ 0.93525 21 3S 0.98949 22 3PX 0.36046 23 3PY 0.36046 24 3PZ 0.20784 25 4XX -0.01382 26 4YY -0.01382 27 4ZZ -0.00042 28 4XY 0.00000 29 4XZ 0.01635 30 4YZ 0.01635 Condensed to atoms (all electrons): 1 2 1 N 6.486191 0.513809 2 N 0.513809 6.486191 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): = 40.6485 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= -10.2043 YY= -10.2043 ZZ= -11.6439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4799 YY= 0.4799 ZZ= -0.9598 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= -8.2469 YYYY= -8.2469 ZZZZ= -32.6755 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7490 XXZZ= -6.4494 YYZZ= -6.4494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.235317519044D+01 E-N=-3.002265158065D+02 KE= 1.081972604815D+02 Symmetry AG KE= 5.279973130743D+01 Symmetry B1G KE= 1.176723220700D-34 Symmetry B2G KE= 1.542928902009D-32 Symmetry B3G KE= 1.178427056567D-32 Symmetry AU KE= 3.706279755533D-34 Symmetry B1U KE= 4.870277266649D+01 Symmetry B2U KE= 3.347378253779D+00 Symmetry B3U KE= 3.347378253779D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.459177 21.961883 2 (SGU)--O -14.458117 21.971079 3 (SGG)--O -1.091731 2.417090 4 (SGU)--O -0.568030 2.380307 5 (PIU)--O -0.446204 1.673689 6 (PIU)--O -0.446204 1.673689 7 (SGG)--O -0.424766 2.020893 8 (PIG)--V -0.048663 2.091404 9 (PIG)--V -0.048663 2.091404 10 (SGU)--V 0.384470 1.871439 11 (SGG)--V 0.605024 1.520445 12 (PIU)--V 0.615309 2.412192 13 (PIU)--V 0.615309 2.412192 14 (SGG)--V 0.638349 2.111742 15 (SGU)--V 0.722191 3.491305 16 (PIG)--V 0.742751 2.640234 17 (PIG)--V 0.742751 2.640234 18 (SGU)--V 1.190457 2.609333 19 (DLTG)--V 1.467832 2.603749 20 (DLTG)--V 1.467832 2.603749 21 (PIU)--V 1.503946 2.902735 22 (PIU)--V 1.503946 2.902735 23 (DLTU)--V 1.906667 3.063515 24 (DLTU)--V 1.906667 3.063515 25 (SGG)--V 2.351426 3.943353 26 (PIG)--V 2.538528 3.831422 27 (PIG)--V 2.538528 3.831422 28 (SGU)--V 2.731353 5.400324 29 (SGG)--V 3.274760 8.733297 30 (SGU)--V 3.550520 9.446469 Total kinetic energy from orbitals= 1.081972604815D+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 01485762 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) 1.99979 -14.27136 2 N 1 S Val( 2S) 1.66058 -0.68924 3 N 1 S Ryd( 3S) 0.01916 0.90428 4 N 1 S Ryd( 4S) 0.00001 3.34888 5 N 1 px Val( 2p) 0.99584 -0.23059 6 N 1 px Ryd( 3p) 0.00009 0.67552 7 N 1 py Val( 2p) 0.99584 -0.23059 8 N 1 py Ryd( 3p) 0.00009 0.67552 9 N 1 pz Val( 2p) 1.31034 -0.19583 10 N 1 pz Ryd( 3p) 0.00560 0.64130 11 N 1 dxy Ryd( 3d) 0.00000 1.68725 12 N 1 dxz Ryd( 3d) 0.00407 2.00791 13 N 1 dyz Ryd( 3d) 0.00407 2.00791 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.68725 15 N 1 dz2 Ryd( 3d) 0.00452 2.48534 16 N 2 S Cor( 1S) 1.99979 -14.27136 17 N 2 S Val( 2S) 1.66058 -0.68924 18 N 2 S Ryd( 3S) 0.01916 0.90428 19 N 2 S Ryd( 4S) 0.00001 3.34888 20 N 2 px Val( 2p) 0.99584 -0.23059 21 N 2 px Ryd( 3p) 0.00009 0.67552 22 N 2 py Val( 2p) 0.99584 -0.23059 23 N 2 py Ryd( 3p) 0.00009 0.67552 24 N 2 pz Val( 2p) 1.31034 -0.19583 25 N 2 pz Ryd( 3p) 0.00560 0.64130 26 N 2 dxy Ryd( 3d) 0.00000 1.68725 27 N 2 dxz Ryd( 3d) 0.00407 2.00791 28 N 2 dyz Ryd( 3d) 0.00407 2.00791 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.68725 30 N 2 dz2 Ryd( 3d) 0.00452 2.48534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99979 4.96259 0.03761 7.00000 N 2 0.00000 1.99979 4.96259 0.03761 7.00000 ======================================================================= * Total * 0.00000 3.99958 9.92519 0.07523 14.00000 Natural Population -------------------------------------------------------- Core 3.99958 ( 99.9895% of 4) Valence 9.92519 ( 99.2519% of 10) Natural Minimal Basis 13.92477 ( 99.4626% of 14) Natural Rydberg Basis 0.07523 ( 0.5374% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.66)2p( 3.30)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.66)2p( 3.30)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 13.99036 0.00964 2 3 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99958 ( 99.990% of 4) Valence Lewis 9.99078 ( 99.908% of 10) ================== ============================ Total Lewis 13.99036 ( 99.931% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00963 ( 0.069% of 14) ================== ============================ Total non-Lewis 0.00964 ( 0.069% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 34.36%)p 1.90( 65.28%)d 0.01( 0.36%) 0.0000 -0.5743 0.1175 -0.0010 0.0000 0.0000 0.0000 0.0000 0.8065 0.0485 0.0000 0.0000 0.0000 0.0000 -0.0600 ( 50.00%) 0.7071* N 2 s( 34.36%)p 1.90( 65.28%)d 0.01( 0.36%) 0.0000 -0.5743 0.1175 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.8065 -0.0485 0.0000 0.0000 0.0000 0.0000 -0.0600 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0638 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0638 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( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0095 0.0000 0.0000 0.0000 0.0000 -0.0638 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0638 0.0000 0.0000 4. (1.99979) 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. (1.99979) 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. (1.99539) LP ( 1) N 1 s( 66.86%)p 0.50( 33.10%)d 0.00( 0.04%) -0.0002 0.8166 0.0413 -0.0004 0.0000 0.0000 0.0000 0.0000 0.5751 -0.0172 0.0000 0.0000 0.0000 0.0000 -0.0201 7. (1.99539) LP ( 1) N 2 s( 66.86%)p 0.50( 33.10%)d 0.00( 0.04%) -0.0002 0.8166 0.0413 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.5751 0.0172 0.0000 0.0000 0.0000 0.0000 -0.0201 8. (0.00479) RY*( 1) N 1 s( 41.17%)p 1.38( 56.62%)d 0.05( 2.22%) 0.0000 0.0562 0.6373 0.0486 0.0000 0.0000 0.0000 0.0000 -0.1085 0.7446 0.0000 0.0000 0.0000 0.0000 -0.1489 9. (0.00002) RY*( 2) N 1 s( 44.53%)p 0.48( 21.23%)d 0.77( 34.24%) 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( 99.90%)p 0.00( 0.03%)d 0.00( 0.07%) 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( 0.41%)d99.99( 99.59%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 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( 13.18%)p 1.80( 23.75%)d 4.78( 63.07%) 18. (0.00479) RY*( 1) N 2 s( 41.17%)p 1.38( 56.62%)d 0.05( 2.22%) 0.0000 0.0562 0.6373 0.0486 0.0000 0.0000 0.0000 0.0000 0.1085 -0.7446 0.0000 0.0000 0.0000 0.0000 -0.1489 19. (0.00002) RY*( 2) N 2 s( 44.53%)p 0.48( 21.23%)d 0.77( 34.24%) 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( 99.90%)p 0.00( 0.03%)d 0.00( 0.07%) 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( 0.41%)d99.99( 99.59%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 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( 13.18%)p 1.80( 23.75%)d 4.78( 63.07%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 34.36%)p 1.90( 65.28%)d 0.01( 0.36%) ( 50.00%) -0.7071* N 2 s( 34.36%)p 1.90( 65.28%)d 0.01( 0.36%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 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 3.30 14.99 0.199 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.30 14.99 0.199 6. LP ( 1) N 1 / 18. RY*( 1) N 2 5.46 1.36 0.077 7. LP ( 1) N 2 / 8. RY*( 1) N 1 5.46 1.36 0.077 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 -1.14721 2. BD ( 2) N 1 - N 2 2.00000 -0.44620 3. BD ( 3) N 1 - N 2 2.00000 -0.44620 4. CR ( 1) N 1 1.99979 -14.27190 18(v) 5. CR ( 1) N 2 1.99979 -14.27190 8(v) 6. LP ( 1) N 1 1.99539 -0.64959 18(v) 7. LP ( 1) N 2 1.99539 -0.64959 8(v) 8. RY*( 1) N 1 0.00479 0.71341 9. RY*( 2) N 1 0.00002 1.55840 10. RY*( 3) N 1 0.00000 0.67685 11. RY*( 4) N 1 0.00000 0.67685 12. RY*( 5) N 1 0.00000 3.32450 13. RY*( 6) N 1 0.00000 1.68725 14. RY*( 7) N 1 0.00000 2.00471 15. RY*( 8) N 1 0.00000 2.00471 16. RY*( 9) N 1 0.00000 1.68725 17. RY*( 10) N 1 0.00000 1.74903 18. RY*( 1) N 2 0.00479 0.71341 19. RY*( 2) N 2 0.00002 1.55840 20. RY*( 3) N 2 0.00000 0.67685 21. RY*( 4) N 2 0.00000 0.67685 22. RY*( 5) N 2 0.00000 3.32450 23. RY*( 6) N 2 0.00000 1.68725 24. RY*( 7) N 2 0.00000 2.00471 25. RY*( 8) N 2 0.00000 2.00471 26. RY*( 9) N 2 0.00000 1.68725 27. RY*( 10) N 2 0.00000 1.74903 28. BD*( 1) N 1 - N 2 0.00000 0.74626 29. BD*( 2) N 1 - N 2 0.00000 -0.01127 30. BD*( 3) N 1 - N 2 0.00000 -0.01127 ------------------------------- Total Lewis 13.99036 ( 99.9312%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00963 ( 0.0688%) ------------------------------- 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 -0.135763260 0.000000000 0.000000000 2 7 0.135763260 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.135763260 RMS 0.078382955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135763260 RMS 0.135763260 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 1.27794 ITU= 0 Eigenvalues --- 1.27794 RFO step: Lambda=-1.42637792D-02 EMin= 1.27793674D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07429120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.22D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19208 -0.13576 0.00000 -0.10506 -0.10506 2.08702 Item Value Threshold Converged? Maximum Force 0.135763 0.000450 NO RMS Force 0.135763 0.000300 NO Maximum Displacement 0.052532 0.001800 NO RMS Displacement 0.074291 0.001200 NO Predicted change in Energy=-7.210614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.758505 -0.108359 0.000000 2 7 0 -2.862907 -0.108359 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552201 2 7 0 0.000000 0.000000 -0.552201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.1791695 59.1791695 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 23.4784671902 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 6.31D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "H:\1styearlab\jy8418_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) = -109.524125243 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003322828 0.000000000 0.000000000 2 7 -0.003322828 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322828 RMS 0.001918436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003322828 RMS 0.003322828 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= -7.46D-03 DEPred=-7.21D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1519D-01 Trust test= 1.03D+00 RLast= 1.05D-01 DXMaxT set to 3.15D-01 The second derivative matrix: R1 R1 1.32383 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.32383 RFO step: Lambda= 0.00000000D+00 EMin= 1.32382734D+00 Quartic linear search produced a step of -0.01976. Iteration 1 RMS(Cart)= 0.00146778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.36D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08702 0.00332 0.00208 0.00000 0.00208 2.08909 Item Value Threshold Converged? Maximum Force 0.003323 0.000450 NO RMS Force 0.003323 0.000300 NO Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-4.045354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.757955 -0.108359 0.000000 2 7 0 -2.863456 -0.108359 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552751 2 7 0 0.000000 0.000000 -0.552751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0616251 59.0616251 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 23.4551385913 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\jy8418_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) = -109.524128676 A.U. after 6 cycles NFock= 6 Conv=0.39D-09 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011286 0.000000000 0.000000000 2 7 0.000011286 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011286 RMS 0.000006516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011286 RMS 0.000011286 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= -3.43D-06 DEPred=-4.05D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-03 DXNew= 5.3009D-01 6.2273D-03 Trust test= 8.49D-01 RLast= 2.08D-03 DXMaxT set to 3.15D-01 The second derivative matrix: R1 R1 1.60621 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.60621 RFO step: Lambda= 0.00000000D+00 EMin= 1.60621438D+00 Quartic linear search produced a step of -0.00340. Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 -0.00001 -0.00001 0.00000 -0.00001 2.08909 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.964955D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.757955 -0.108359 0.000000 2 7 0 -2.863456 -0.108359 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552751 2 7 0 0.000000 0.000000 -0.552751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0616251 59.0616251 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42687 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78520 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59369 2.59369 Alpha virt. eigenvalues -- 2.81673 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16830 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450384 0.549616 2 N 0.549616 6.450384 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0062 YYYY= -8.0062 ZZZZ= -30.5671 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345513859132D+01 E-N=-3.026345086651D+02 KE= 1.084740521973D+02 Symmetry AG KE= 5.302686350735D+01 Symmetry B1G KE= 1.382914413551D-34 Symmetry B2G KE= 5.992038011874D-33 Symmetry B3G KE= 1.366042825570D-32 Symmetry AU KE= 4.501330678523D-34 Symmetry B1U KE= 4.865764160297D+01 Symmetry B2U KE= 3.394773543484D+00 Symmetry B3U KE= 3.394773543484D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954600 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123833 2.539914 4 (SGU)--O -0.553423 2.357954 5 (PIU)--O -0.462399 1.697387 6 (PIU)--O -0.462399 1.697387 7 (SGG)--O -0.426875 2.018918 8 (PIG)--V -0.024121 2.078642 9 (PIG)--V -0.024121 2.078642 10 (SGU)--V 0.413660 1.621596 11 (SGG)--V 0.591052 1.502000 12 (PIU)--V 0.605900 2.341451 13 (PIU)--V 0.605900 2.341451 14 (SGG)--V 0.640051 2.074483 15 (PIG)--V 0.751154 2.680773 16 (PIG)--V 0.751154 2.680773 17 (SGU)--V 0.785201 3.559768 18 (SGU)--V 1.238907 2.872852 19 (DLTG)--V 1.449912 2.592486 20 (DLTG)--V 1.449912 2.592486 21 (PIU)--V 1.547998 2.994390 22 (PIU)--V 1.547998 2.994390 23 (DLTU)--V 1.939012 3.095256 24 (DLTU)--V 1.939012 3.095256 25 (SGG)--V 2.404336 4.078027 26 (PIG)--V 2.593692 3.925277 27 (PIG)--V 2.593692 3.925277 28 (SGU)--V 2.816727 5.872772 29 (SGG)--V 3.289400 8.512734 30 (SGU)--V 3.588176 9.618847 Total kinetic energy from orbitals= 1.084740521973D+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 01485762 Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55318 16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55318 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24060 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44195 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91883 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44195 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91883 28. BD*( 1) N 1 - N 2 0.00000 0.89834 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-025|FOpt|RB3LYP|6-31G(d,p)|N2|JY8418|2 0-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||N2 optimisation 01485762||0,1|N,-1.75795 52836,-0.10835913,0.|N,-2.8634564564,-0.10835913,0.||Version=EM64W-G09 RevD.01|State=1-SGG|HF=-109.5241287|RMSD=3.865e-010|RMSF=6.516e-006|Di pole=0.,0.,0.|Quadrupole=-0.7722702,0.3861351,0.3861351,0.,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 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 11:37:41 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\jy8418_N2_optf_pop.chk" ------------------------ N2 optimisation 01485762 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.7579552836,-0.10835913,0. N,0,-2.8634564564,-0.10835913,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.757955 -0.108359 0.000000 2 7 0 -2.863456 -0.108359 0.000000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552751 2 7 0 0.000000 0.000000 -0.552751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0616251 59.0616251 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 23.4551385913 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\jy8418_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) = -109.524128676 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=971140. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04. 4 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240 Alpha occ. eigenvalues -- -0.46240 -0.42687 Alpha virt. eigenvalues -- -0.02412 -0.02412 0.41366 0.59105 0.60590 Alpha virt. eigenvalues -- 0.60590 0.64005 0.75115 0.75115 0.78520 Alpha virt. eigenvalues -- 1.23891 1.44991 1.44991 1.54800 1.54800 Alpha virt. eigenvalues -- 1.93901 1.93901 2.40434 2.59369 2.59369 Alpha virt. eigenvalues -- 2.81673 3.28940 3.58818 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44677 -14.44512 -1.12383 -0.55342 -0.46240 1 1 N 1S 0.70195 0.70211 -0.16017 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33497 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00120 -0.00217 -0.22970 0.21418 0.00000 6 3S 0.00196 0.00542 0.19062 0.53486 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03272 0.06240 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16017 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33497 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.45359 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00120 -0.00217 0.22970 0.21418 0.00000 21 3S 0.00196 -0.00542 0.19062 -0.53486 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23422 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03272 0.06240 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46240 -0.42687 -0.02412 -0.02412 0.41366 1 1 N 1S 0.00000 -0.05939 0.00000 0.00000 -0.09981 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.50483 0.00000 0.00000 4 2PY 0.45359 0.00000 0.00000 0.50483 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12329 6 3S 0.00000 0.34074 0.00000 0.00000 3.85298 7 3PX 0.00000 0.00000 0.55955 0.00000 0.00000 8 3PY 0.23422 0.00000 0.00000 0.55955 0.00000 9 3PZ 0.00000 0.19462 0.00000 0.00000 -2.58356 10 4XX 0.00000 0.00250 0.00000 0.00000 0.00111 11 4YY 0.00000 0.00250 0.00000 0.00000 0.00111 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04682 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 15 4YZ -0.03878 0.00000 0.00000 0.01323 0.00000 16 2 N 1S 0.00000 -0.05939 0.00000 0.00000 0.09981 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 -0.50483 0.00000 0.00000 19 2PY 0.45359 0.00000 0.00000 -0.50483 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12329 21 3S 0.00000 0.34074 0.00000 0.00000 -3.85298 22 3PX 0.00000 0.00000 -0.55955 0.00000 0.00000 23 3PY 0.23422 0.00000 0.00000 -0.55955 0.00000 24 3PZ 0.00000 -0.19462 0.00000 0.00000 -2.58356 25 4XX 0.00000 0.00250 0.00000 0.00000 -0.00111 26 4YY 0.00000 0.00250 0.00000 0.00000 -0.00111 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04682 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01323 0.00000 0.00000 30 4YZ 0.03878 0.00000 0.00000 0.01323 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59105 0.60590 0.60590 0.64005 0.75115 1 1 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 2 2S 0.45991 0.00000 0.00000 -0.73279 0.00000 3 2PX 0.00000 0.63285 0.00000 0.00000 -0.68548 4 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 5 2PZ -0.36275 0.00000 0.00000 -0.37660 0.00000 6 3S -0.31153 0.00000 0.00000 1.03741 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21683 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89041 0.00000 0.00000 0.38362 0.00000 10 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 11 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 12 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08311 0.00000 0.00000 -0.04693 15 4YZ 0.00000 0.00000 -0.08311 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01157 0.00000 17 2S 0.45991 0.00000 0.00000 -0.73279 0.00000 18 2PX 0.00000 0.63285 0.00000 0.00000 0.68548 19 2PY 0.00000 0.00000 0.63285 0.00000 0.00000 20 2PZ 0.36275 0.00000 0.00000 0.37660 0.00000 21 3S -0.31153 0.00000 0.00000 1.03741 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21683 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89041 0.00000 0.00000 -0.38362 0.00000 25 4XX 0.04742 0.00000 0.00000 -0.14906 0.00000 26 4YY 0.04742 0.00000 0.00000 -0.14906 0.00000 27 4ZZ 0.15520 0.00000 0.00000 -0.17385 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08311 0.00000 0.00000 -0.04693 30 4YZ 0.00000 0.00000 0.08311 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75115 0.78520 1.23891 1.44991 1.44991 1 1 N 1S 0.00000 -0.06537 -0.02256 0.00000 0.00000 2 2S 0.00000 -0.24426 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68548 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000 6 3S 0.00000 1.24278 6.89710 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21683 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01564 -3.12453 0.00000 0.00000 10 4XX 0.00000 -0.01368 -0.23158 0.00000 0.56505 11 4YY 0.00000 -0.01368 -0.23158 0.00000 -0.56505 12 4ZZ 0.00000 -0.31293 0.01061 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06537 0.02256 0.00000 0.00000 17 2S 0.00000 0.24426 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68548 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72858 0.28306 0.00000 0.00000 21 3S 0.00000 -1.24278 -6.89710 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21683 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01564 -3.12453 0.00000 0.00000 25 4XX 0.00000 0.01368 0.23158 0.00000 0.56505 26 4YY 0.00000 0.01368 0.23158 0.00000 -0.56505 27 4ZZ 0.00000 0.31293 -0.01061 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65246 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04693 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54800 1.54800 1.93901 1.93901 2.40434 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 4 2PY 0.26229 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33725 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 7 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 8 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56337 10 4XX 0.00000 0.00000 0.00000 0.67400 0.66677 11 4YY 0.00000 0.00000 0.00000 -0.67400 0.66677 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 13 4XY 0.00000 0.00000 0.77827 0.00000 0.00000 14 4XZ 0.00000 0.59916 0.00000 0.00000 0.00000 15 4YZ 0.59916 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12547 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.00000 0.26229 0.00000 0.00000 0.00000 19 2PY 0.26229 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33725 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52844 22 3PX 0.00000 -0.05546 0.00000 0.00000 0.00000 23 3PY -0.05546 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56337 25 4XX 0.00000 0.00000 0.00000 -0.67400 0.66677 26 4YY 0.00000 0.00000 0.00000 0.67400 0.66677 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56019 28 4XY 0.00000 0.00000 -0.77827 0.00000 0.00000 29 4XZ 0.00000 -0.59916 0.00000 0.00000 0.00000 30 4YZ -0.59916 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59369 2.59369 2.81673 3.28940 3.58818 1 1 N 1S 0.00000 0.00000 0.00113 -0.24613 -0.35227 2 2S 0.00000 0.00000 0.43796 1.27467 0.54797 3 2PX -0.23456 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.23456 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08742 -0.13975 0.41626 6 3S 0.00000 0.00000 3.22495 0.81713 3.95504 7 3PX -0.48348 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48348 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72697 0.05301 -1.23981 10 4XX 0.00000 0.00000 -0.49823 -0.79686 -1.08154 11 4YY 0.00000 0.00000 -0.49823 -0.79686 -1.08154 12 4ZZ 0.00000 0.00000 1.34846 -1.09206 -1.19450 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00113 -0.24613 0.35227 17 2S 0.00000 0.00000 -0.43796 1.27467 -0.54797 18 2PX 0.23456 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.23456 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08742 0.13975 0.41626 21 3S 0.00000 0.00000 -3.22495 0.81713 -3.95504 22 3PX 0.48348 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.48348 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72697 -0.05301 -1.23981 25 4XX 0.00000 0.00000 0.49823 -0.79686 1.08154 26 4YY 0.00000 0.00000 0.49823 -0.79686 1.08154 27 4ZZ 0.00000 0.00000 -1.34846 -1.09206 1.19450 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.10799 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.10799 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15415 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ -0.05092 0.08420 0.00000 0.00000 0.61856 6 3S -0.25414 0.56011 0.00000 0.00000 0.45429 7 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22041 10 4XX -0.01204 -0.01007 0.00000 0.00000 0.00803 11 4YY -0.01204 -0.01007 0.00000 0.00000 0.00803 12 4ZZ -0.00698 -0.01465 0.00000 0.00000 -0.05050 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03518 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03518 0.00000 16 2 N 1S 0.01150 -0.01901 0.00000 0.00000 0.08568 17 2S -0.01901 0.02858 0.00000 0.00000 -0.20256 18 2PX 0.00000 0.00000 0.41149 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.41149 0.00000 20 2PZ -0.08568 0.20256 0.00000 0.00000 -0.43504 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00389 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16693 25 4XX 0.00417 -0.00783 0.00000 0.00000 0.00904 26 4YY 0.00417 -0.00783 0.00000 0.00000 0.00904 27 4ZZ -0.01590 0.03072 0.00000 0.00000 -0.02178 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.18689 0.00000 0.00000 0.08569 10 4XX -0.00486 0.00000 0.00000 0.00172 0.00052 11 4YY -0.00486 0.00000 0.00000 0.00172 0.00052 12 4ZZ -0.04750 0.00000 0.00000 -0.01677 -0.00052 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01817 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01817 0.00000 0.00000 16 2 N 1S 0.05658 0.00000 0.00000 0.00917 0.00417 17 2S -0.15707 0.00000 0.00000 -0.02284 -0.00783 18 2PX 0.00000 0.21248 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21248 0.00000 0.00000 20 2PZ 0.00389 0.00000 0.00000 -0.16693 -0.00904 21 3S -0.26732 0.00000 0.00000 0.05342 -0.00209 22 3PX 0.00000 0.10972 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10972 0.00000 0.00000 24 3PZ -0.05342 0.00000 0.00000 -0.07010 -0.00199 25 4XX -0.00209 0.00000 0.00000 0.00199 0.00037 26 4YY -0.00209 0.00000 0.00000 0.00199 0.00037 27 4ZZ 0.02439 0.00000 0.00000 -0.00842 -0.00079 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00052 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00417 -0.01590 0.00000 0.00000 0.00000 17 2S -0.00783 0.03072 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.03518 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.03518 20 2PZ -0.00904 0.02178 0.00000 0.00000 0.00000 21 3S -0.00209 0.02439 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.01817 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.01817 24 3PZ -0.00199 0.00842 0.00000 0.00000 0.00000 25 4XX 0.00037 -0.00079 0.00000 0.00000 0.00000 26 4YY 0.00037 -0.00079 0.00000 0.00000 0.00000 27 4ZZ -0.00079 0.00034 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00301 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00301 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.15415 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.05092 -0.08420 0.00000 0.00000 0.61856 21 3S -0.25414 0.56011 0.00000 0.00000 -0.45429 22 3PX 0.00000 0.00000 0.21248 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21248 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22041 25 4XX -0.01204 -0.01007 0.00000 0.00000 -0.00803 26 4YY -0.01204 -0.01007 0.00000 0.00000 -0.00803 27 4ZZ -0.00698 -0.01465 0.00000 0.00000 0.05050 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03518 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.03518 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ -0.18689 0.00000 0.00000 0.08569 25 4XX -0.00486 0.00000 0.00000 -0.00172 0.00052 26 4YY -0.00486 0.00000 0.00000 -0.00172 0.00052 27 4ZZ -0.04750 0.00000 0.00000 0.01677 -0.00052 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01817 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01817 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00052 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.03425 0.47981 3 2PX 0.00000 0.00000 0.41149 4 2PY 0.00000 0.00000 0.00000 0.41149 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 6 3S -0.04368 0.43437 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 10 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 11 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 12 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 -0.00043 0.00000 0.00000 -0.00414 17 2S -0.00043 0.00625 0.00000 0.00000 0.06009 18 2PX 0.00000 0.00000 0.05128 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05128 0.00000 20 2PZ -0.00414 0.06009 0.00000 0.00000 0.14829 21 3S 0.00397 -0.05973 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05254 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05254 0.00000 24 3PZ -0.00120 0.01289 0.00000 0.00000 0.01989 25 4XX 0.00001 -0.00093 0.00000 0.00000 -0.00139 26 4YY 0.00001 -0.00093 0.00000 0.00000 -0.00139 27 4ZZ -0.00189 0.01435 0.00000 0.00000 0.00956 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01009 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01009 0.00000 6 7 8 9 10 6 3S 0.87711 7 3PX 0.00000 0.10972 8 3PY 0.00000 0.00000 0.10972 9 3PZ 0.00000 0.00000 0.00000 0.08569 10 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 11 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 12 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05973 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05254 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05254 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16830 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06908 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06908 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00329 -0.00098 25 4XX -0.00067 0.00000 0.00000 -0.00098 0.00006 26 4YY -0.00067 0.00000 0.00000 -0.00098 0.00002 27 4ZZ 0.01092 0.00000 0.00000 0.00354 -0.00021 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00409 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00409 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00052 12 4ZZ -0.00017 0.00491 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00301 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 16 2 N 1S 0.00001 -0.00189 0.00000 0.00000 0.00000 17 2S -0.00093 0.01435 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01009 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01009 20 2PZ -0.00139 0.00956 0.00000 0.00000 0.00000 21 3S -0.00067 0.01092 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00409 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00409 24 3PZ -0.00098 0.00354 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00021 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00021 0.00000 0.00000 0.00000 27 4ZZ -0.00021 0.00016 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00131 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 16 17 18 19 20 16 2 N 1S 2.07616 17 2S -0.03425 0.47981 18 2PX 0.00000 0.00000 0.41149 19 2PY 0.00000 0.00000 0.00000 0.41149 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61856 21 3S -0.04368 0.43437 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11034 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11034 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11446 25 4XX -0.00061 -0.00641 0.00000 0.00000 0.00000 26 4YY -0.00061 -0.00641 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00932 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.87711 22 3PX 0.00000 0.10972 23 3PY 0.00000 0.00000 0.10972 24 3PZ 0.00000 0.00000 0.00000 0.08569 25 4XX -0.00326 0.00000 0.00000 0.00000 0.00052 26 4YY -0.00326 0.00000 0.00000 0.00000 0.00017 27 4ZZ -0.03183 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00052 27 4ZZ -0.00017 0.00491 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00301 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00301 Gross orbital populations: 1 1 1 N 1S 1.99299 2 2S 0.88935 3 2PX 0.63574 4 2PY 0.63574 5 2PZ 0.96486 6 3S 0.98351 7 3PX 0.34577 8 3PY 0.34577 9 3PZ 0.19767 10 4XX -0.01383 11 4YY -0.01383 12 4ZZ -0.00072 13 4XY 0.00000 14 4XZ 0.01850 15 4YZ 0.01850 16 2 N 1S 1.99299 17 2S 0.88935 18 2PX 0.63574 19 2PY 0.63574 20 2PZ 0.96486 21 3S 0.98351 22 3PX 0.34577 23 3PY 0.34577 24 3PZ 0.19767 25 4XX -0.01383 26 4YY -0.01383 27 4ZZ -0.00072 28 4XY 0.00000 29 4XZ 0.01850 30 4YZ 0.01850 Condensed to atoms (all electrons): 1 2 1 N 6.450384 0.549616 2 N 0.549616 6.450384 Mulliken charges: 1 1 N 0.000000 2 N 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 APT charges: 1 1 N 0.000000 2 N 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 38.8469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0489 YY= -10.0489 ZZ= -11.6070 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5194 YY= 0.5194 ZZ= -1.0387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0062 YYYY= -8.0062 ZZZZ= -30.5671 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6687 XXZZ= -6.0687 YYZZ= -6.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345513859132D+01 E-N=-3.026345086651D+02 KE= 1.084740521973D+02 Symmetry AG KE= 5.302686350735D+01 Symmetry B1G KE= 1.382914413551D-34 Symmetry B2G KE= 1.101245913751D-32 Symmetry B3G KE= 5.468791656209D-33 Symmetry AU KE= 4.501330678523D-34 Symmetry B1U KE= 4.865764160298D+01 Symmetry B2U KE= 3.394773543484D+00 Symmetry B3U KE= 3.394773543484D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446765 21.954600 2 (SGU)--O -14.445118 21.970867 3 (SGG)--O -1.123833 2.539914 4 (SGU)--O -0.553423 2.357954 5 (PIU)--O -0.462399 1.697387 6 (PIU)--O -0.462399 1.697387 7 (SGG)--O -0.426875 2.018918 8 (PIG)--V -0.024121 2.078642 9 (PIG)--V -0.024121 2.078642 10 (SGU)--V 0.413660 1.621596 11 (SGG)--V 0.591052 1.502000 12 (PIU)--V 0.605900 2.341451 13 (PIU)--V 0.605900 2.341451 14 (SGG)--V 0.640051 2.074483 15 (PIG)--V 0.751154 2.680773 16 (PIG)--V 0.751154 2.680773 17 (SGU)--V 0.785201 3.559768 18 (SGU)--V 1.238907 2.872852 19 (DLTG)--V 1.449912 2.592486 20 (DLTG)--V 1.449912 2.592486 21 (PIU)--V 1.547998 2.994390 22 (PIU)--V 1.547998 2.994390 23 (DLTU)--V 1.939012 3.095256 24 (DLTU)--V 1.939012 3.095256 25 (SGG)--V 2.404336 4.078027 26 (PIG)--V 2.593692 3.925277 27 (PIG)--V 2.593692 3.925277 28 (SGU)--V 2.816727 5.872772 29 (SGG)--V 3.289400 8.512734 30 (SGU)--V 3.588176 9.618847 Total kinetic energy from orbitals= 1.084740521973D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.334 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.340 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N2 optimisation 01485762 Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23055 2 N 1 S Val( 2S) 1.62481 -0.66455 3 N 1 S Ryd( 3S) 0.02193 0.91130 4 N 1 S Ryd( 4S) 0.00002 3.37467 5 N 1 px Val( 2p) 0.99541 -0.22154 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22154 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34167 -0.18558 10 N 1 pz Ryd( 3p) 0.00667 0.62727 11 N 1 dxy Ryd( 3d) 0.00000 1.69446 12 N 1 dxz Ryd( 3d) 0.00455 2.05438 13 N 1 dyz Ryd( 3d) 0.00455 2.05438 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69446 15 N 1 dz2 Ryd( 3d) 0.00514 2.55318 16 N 2 S Cor( 1S) 1.99975 -14.23055 17 N 2 S Val( 2S) 1.62481 -0.66455 18 N 2 S Ryd( 3S) 0.02193 0.91130 19 N 2 S Ryd( 4S) 0.00002 3.37467 20 N 2 px Val( 2p) 0.99541 -0.22154 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22154 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34167 -0.18558 25 N 2 pz Ryd( 3p) 0.00667 0.62727 26 N 2 dxy Ryd( 3d) 0.00000 1.69446 27 N 2 dxz Ryd( 3d) 0.00455 2.05438 28 N 2 dyz Ryd( 3d) 0.00455 2.05438 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69446 30 N 2 dz2 Ryd( 3d) 0.00514 2.55318 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95730 0.04294 7.00000 N 2 0.00000 1.99975 4.95730 0.04294 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91461 0.08589 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91461 ( 99.1461% of 10) Natural Minimal Basis 13.91411 ( 99.3865% of 14) Natural Rydberg Basis 0.08589 ( 0.6135% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.98685 0.01315 2 3 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99950 ( 99.988% of 4) Valence Lewis 9.98735 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01314 ( 0.094% of 14) ================== ============================ Total non-Lewis 0.01315 ( 0.094% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7847 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 ( 50.00%) 0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 0.0000 -0.6026 0.1212 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.7847 -0.0499 0.0000 0.0000 0.0000 0.0000 -0.0628 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0675 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.45%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00653) RY*( 1) N 1 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) N 1 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 18. (0.00653) RY*( 1) N 2 s( 46.94%)p 1.08( 50.69%)d 0.05( 2.37%) 0.0000 0.0622 0.6802 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7028 0.0000 0.0000 0.0000 0.0000 -0.1539 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) N 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.46( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.78%)p 1.64( 61.82%)d 0.01( 0.39%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 1.97 0.028 1. BD ( 1) N 1 - N 2 / 18. RY*( 1) N 2 0.51 1.97 0.028 4. CR ( 1) N 1 / 18. RY*( 1) N 2 3.99 14.96 0.218 5. CR ( 1) N 2 / 8. RY*( 1) N 1 3.99 14.96 0.218 6. LP ( 1) N 1 / 18. RY*( 1) N 2 7.39 1.37 0.090 7. LP ( 1) N 2 / 8. RY*( 1) N 1 7.39 1.37 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -1.24060 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46240 3. BD ( 3) N 1 - N 2 2.00000 -0.46240 4. CR ( 1) N 1 1.99975 -14.23124 18(v) 5. CR ( 1) N 2 1.99975 -14.23124 8(v) 6. LP ( 1) N 1 1.99367 -0.63887 18(v) 7. LP ( 1) N 2 1.99367 -0.63887 8(v) 8. RY*( 1) N 1 0.00653 0.73202 9. RY*( 2) N 1 0.00004 1.44195 10. RY*( 3) N 1 0.00000 0.67427 11. RY*( 4) N 1 0.00000 0.67427 12. RY*( 5) N 1 0.00000 3.33419 13. RY*( 6) N 1 0.00000 1.69446 14. RY*( 7) N 1 0.00000 2.05054 15. RY*( 8) N 1 0.00000 2.05054 16. RY*( 9) N 1 0.00000 1.69446 17. RY*( 10) N 1 0.00000 1.91883 18. RY*( 1) N 2 0.00653 0.73202 19. RY*( 2) N 2 0.00004 1.44195 20. RY*( 3) N 2 0.00000 0.67427 21. RY*( 4) N 2 0.00000 0.67427 22. RY*( 5) N 2 0.00000 3.33419 23. RY*( 6) N 2 0.00000 1.69446 24. RY*( 7) N 2 0.00000 2.05054 25. RY*( 8) N 2 0.00000 2.05054 26. RY*( 9) N 2 0.00000 1.69446 27. RY*( 10) N 2 0.00000 1.91883 28. BD*( 1) N 1 - N 2 0.00000 0.89834 29. BD*( 2) N 1 - N 2 0.00000 0.02502 30. BD*( 3) N 1 - N 2 0.00000 0.02502 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01314 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0009 0.0008 6.4096 6.4096 2457.2985 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 2457.2985 Red. masses -- 14.0031 Frc consts -- 49.8184 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 30.55692 30.55692 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.83451 Rotational constant (GHZ): 59.061625 Zero-point vibrational energy 14697.9 (Joules/Mol) 3.51288 (Kcal/Mol) Vibrational temperatures: 3535.50 (Kelvin) Zero-point correction= 0.005598 (Hartree/Particle) Thermal correction to Energy= 0.007959 Thermal correction to Enthalpy= 0.008903 Thermal correction to Gibbs Free Energy= -0.012852 Sum of electronic and zero-point Energies= -109.518531 Sum of electronic and thermal Energies= -109.516170 Sum of electronic and thermal Enthalpies= -109.515226 Sum of electronic and thermal Free Energies= -109.536980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.994 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.862 Vibrational 3.513 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.815279D+06 5.911306 13.611286 Total V=0 0.306384D+09 8.486266 19.540349 Vib (Bot) 0.266099D-02 -2.574956 -5.929056 Vib (V=0) 0.100001D+01 0.000003 0.000007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.525929D+02 1.720927 3.962581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000011286 0.000000000 0.000000000 2 7 0.000011286 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011286 RMS 0.000006516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011286 RMS 0.000011286 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 1.59993 ITU= 0 Eigenvalues --- 1.59993 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08909 -0.00001 0.00000 -0.00001 -0.00001 2.08909 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.980786D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-025|Freq|RB3LYP|6-31G(d,p)|N2|JY8418|2 0-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||N2 optimisation 01485762||0,1|N,-1.7579552836,-0.10835 913,0.|N,-2.8634564564,-0.10835913,0.||Version=EM64W-G09RevD.01|State= 1-SGG|HF=-109.5241287|RMSD=0.000e+000|RMSF=6.516e-006|ZeroPoint=0.0055 981|Thermal=0.0079587|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=13.3338374,0.,6.1378934,0.,0., 6.1378934|PG=D*H [C*(N1.N1)]|NImag=0||1.59992885,0.,0.00001089,0.,0.,0 .00001089,-1.59992885,0.,0.,1.59992885,0.,-0.00001089,0.,0.,0.00001089 ,0.,0.,-0.00001089,0.,0.,0.00001089||0.00001129,0.,0.,-0.00001129,0.,0 .|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS 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 Wed Feb 20 11:38:09 2019.