Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8292. 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 22-Feb-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearla b\xumenghan_n2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- n2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 1.43012 N 0. 0. -1.43012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8602 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.430116 2 7 0 0.000000 0.000000 -1.430116 --------------------------------------------------------------------- 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 1.430116 2 7 0 0.000000 0.000000 -1.430116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.8231048 8.8231048 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 9.0655889990 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.20D-01 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (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) = -108.897255203 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.51454 -14.51452 -0.75846 -0.74331 -0.30106 Alpha occ. eigenvalues -- -0.28299 -0.28299 Alpha virt. eigenvalues -- -0.23727 -0.23727 -0.21348 0.53216 0.61463 Alpha virt. eigenvalues -- 0.61463 0.63835 0.64896 0.68389 0.68389 Alpha virt. eigenvalues -- 0.91677 1.67577 1.67590 1.67591 1.67598 Alpha virt. eigenvalues -- 1.67598 1.67681 1.67682 1.68049 1.68049 Alpha virt. eigenvalues -- 1.71438 3.15064 3.26638 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -14.51454 -14.51452 -0.75846 -0.74331 -0.30106 1 1 N 1S 0.70220 0.70219 -0.16307 -0.16577 -0.00813 2 2S 0.02362 0.02358 0.37770 0.38717 0.02799 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00013 -0.00007 -0.00821 0.00964 0.45239 6 3S 0.00183 0.00204 0.39549 0.40022 0.01075 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00008 -0.00006 -0.00444 0.00709 0.32677 10 4XX -0.00542 -0.00549 -0.00616 -0.00563 0.00323 11 4YY -0.00542 -0.00549 -0.00616 -0.00563 0.00323 12 4ZZ -0.00544 -0.00546 -0.00521 -0.00730 -0.00262 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 0.70220 -0.70219 -0.16307 0.16577 -0.00813 17 2S 0.02362 -0.02358 0.37770 -0.38717 0.02799 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00013 -0.00007 0.00821 0.00964 -0.45239 21 3S 0.00183 -0.00204 0.39549 -0.40022 0.01075 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00008 -0.00006 0.00444 0.00709 -0.32677 25 4XX -0.00542 0.00549 -0.00616 0.00563 0.00323 26 4YY -0.00542 0.00549 -0.00616 0.00563 0.00323 27 4ZZ -0.00544 0.00546 -0.00521 0.00730 -0.00262 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.28299 -0.28299 -0.23727 -0.23727 -0.21348 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00934 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03603 3 2PX 0.00000 0.46728 0.00000 0.47956 0.00000 4 2PY 0.46728 0.00000 0.47956 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49672 6 3S 0.00000 0.00000 0.00000 0.00000 -0.00542 7 3PX 0.00000 0.33550 0.00000 0.33252 0.00000 8 3PY 0.33550 0.00000 0.33252 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.33970 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00413 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00413 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00200 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00188 0.00000 0.00192 0.00000 15 4YZ -0.00188 0.00000 0.00192 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00934 17 2S 0.00000 0.00000 0.00000 0.00000 0.03603 18 2PX 0.00000 0.46728 0.00000 -0.47956 0.00000 19 2PY 0.46728 0.00000 -0.47956 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.49672 21 3S 0.00000 0.00000 0.00000 0.00000 0.00542 22 3PX 0.00000 0.33550 0.00000 -0.33252 0.00000 23 3PY 0.33550 0.00000 -0.33252 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.33970 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00413 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00413 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00200 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00188 0.00000 0.00192 0.00000 30 4YZ 0.00188 0.00000 0.00192 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- 0.53216 0.61463 0.61463 0.63835 0.64896 1 1 N 1S 0.01601 0.00000 0.00000 0.01082 0.00464 2 2S -0.59046 0.00000 0.00000 -0.67538 -0.61783 3 2PX 0.00000 0.00000 -0.67734 0.00000 0.00000 4 2PY 0.00000 -0.67734 0.00000 0.00000 0.00000 5 2PZ 0.47523 0.00000 0.00000 -0.43200 -0.48453 6 3S 0.79961 0.00000 0.00000 0.95853 0.92066 7 3PX 0.00000 0.00000 0.73154 0.00000 0.00000 8 3PY 0.00000 0.73154 0.00000 0.00000 0.00000 9 3PZ -0.41775 0.00000 0.00000 0.49719 0.51707 10 4XX -0.13385 0.00000 0.00000 -0.13901 -0.12942 11 4YY -0.13385 0.00000 0.00000 -0.13901 -0.12942 12 4ZZ -0.09242 0.00000 0.00000 -0.13062 -0.13870 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00892 0.00000 0.00000 15 4YZ 0.00000 -0.00892 0.00000 0.00000 0.00000 16 2 N 1S 0.01601 0.00000 0.00000 -0.01082 0.00464 17 2S -0.59046 0.00000 0.00000 0.67538 -0.61783 18 2PX 0.00000 0.00000 -0.67734 0.00000 0.00000 19 2PY 0.00000 -0.67734 0.00000 0.00000 0.00000 20 2PZ -0.47523 0.00000 0.00000 -0.43200 0.48453 21 3S 0.79961 0.00000 0.00000 -0.95853 0.92066 22 3PX 0.00000 0.00000 0.73154 0.00000 0.00000 23 3PY 0.00000 0.73154 0.00000 0.00000 0.00000 24 3PZ 0.41775 0.00000 0.00000 0.49719 -0.51707 25 4XX -0.13385 0.00000 0.00000 0.13901 -0.12942 26 4YY -0.13385 0.00000 0.00000 0.13901 -0.12942 27 4ZZ -0.09242 0.00000 0.00000 0.13062 -0.13870 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00892 0.00000 0.00000 30 4YZ 0.00000 0.00892 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.68389 0.68389 0.91677 1.67577 1.67590 1 1 N 1S 0.00000 0.00000 -0.00057 -0.00550 0.00000 2 2S 0.00000 0.00000 -0.63839 0.05173 0.00000 3 2PX 0.00000 -0.68023 0.00000 0.00000 0.00000 4 2PY -0.68023 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.53847 -0.03648 0.00000 6 3S 0.00000 0.00000 0.96415 -0.02566 0.00000 7 3PX 0.00000 0.78398 0.00000 0.00000 0.00000 8 3PY 0.78398 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.77863 0.05246 0.00000 10 4XX 0.00000 0.00000 -0.06717 -0.36507 0.00000 11 4YY 0.00000 0.00000 -0.06717 -0.36507 0.00000 12 4ZZ 0.00000 0.00000 -0.19972 0.69462 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.70710 14 4XZ 0.00000 0.01239 0.00000 0.00000 0.00000 15 4YZ 0.01239 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00057 -0.00550 0.00000 17 2S 0.00000 0.00000 0.63839 0.05173 0.00000 18 2PX 0.00000 0.68023 0.00000 0.00000 0.00000 19 2PY 0.68023 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.53847 0.03648 0.00000 21 3S 0.00000 0.00000 -0.96415 -0.02566 0.00000 22 3PX 0.00000 -0.78398 0.00000 0.00000 0.00000 23 3PY -0.78398 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.77863 -0.05246 0.00000 25 4XX 0.00000 0.00000 0.06717 -0.36507 0.00000 26 4YY 0.00000 0.00000 0.06717 -0.36507 0.00000 27 4ZZ 0.00000 0.00000 0.19972 0.69462 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.70710 29 4XZ 0.00000 0.01239 0.00000 0.00000 0.00000 30 4YZ 0.01239 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- Eigenvalues -- 1.67591 1.67598 1.67598 1.67681 1.67682 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.01160 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.01160 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01839 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.01839 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.61237 0.00000 0.00000 0.00000 0.61238 11 4YY -0.61237 0.00000 0.00000 0.00000 -0.61238 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70711 0.00000 14 4XZ 0.00000 0.70702 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.70702 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 -0.01160 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.01160 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.01839 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01839 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.61237 0.00000 0.00000 0.00000 -0.61238 26 4YY -0.61237 0.00000 0.00000 0.00000 0.61238 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.70711 0.00000 29 4XZ 0.00000 -0.70702 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.70702 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.68049 1.68049 1.71438 3.15064 3.26638 1 1 N 1S 0.00000 0.00000 0.00937 -0.27371 -0.28733 2 2S 0.00000 0.00000 -0.14390 1.08394 1.00633 3 2PX 0.01537 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01537 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.09564 -0.01378 0.05828 6 3S 0.00000 0.00000 0.12186 0.95141 1.17934 7 3PX -0.02391 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02391 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.16156 0.04019 -0.13102 10 4XX 0.00000 0.00000 -0.33213 -0.89118 -0.97227 11 4YY 0.00000 0.00000 -0.33213 -0.89118 -0.97227 12 4ZZ 0.00000 0.00000 0.72132 -0.92696 -0.90191 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.70710 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.70710 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00937 -0.27371 0.28733 17 2S 0.00000 0.00000 0.14390 1.08394 -1.00633 18 2PX -0.01537 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.01537 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.09564 0.01378 0.05828 21 3S 0.00000 0.00000 -0.12186 0.95141 -1.17934 22 3PX 0.02391 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.02391 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.16156 -0.04019 -0.13102 25 4XX 0.00000 0.00000 0.33213 -0.89118 0.97227 26 4YY 0.00000 0.00000 0.33213 -0.89118 0.97227 27 4ZZ 0.00000 0.00000 -0.72132 -0.92696 0.90191 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.70710 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.70710 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.08059 2 2S -0.18571 0.58891 3 2PX 0.00000 0.00000 0.43669 4 2PY 0.00000 0.00000 0.00000 0.43669 5 2PZ -0.00815 0.02658 0.00000 0.00000 0.40964 6 3S -0.25641 0.60944 0.00000 0.00000 0.01094 7 3PX 0.00000 0.00000 0.31354 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31354 0.00000 9 3PZ -0.00619 0.02043 0.00000 0.00000 0.29587 10 4XX -0.01149 -0.00935 0.00000 0.00000 0.00292 11 4YY -0.01149 -0.00935 0.00000 0.00000 0.00292 12 4ZZ -0.01116 -0.01025 0.00000 0.00000 -0.00242 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00175 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00175 0.00000 16 2 N 1S -0.00160 0.00478 0.00000 0.00000 -0.00157 17 2S 0.00478 -0.01293 0.00000 0.00000 0.01166 18 2PX 0.00000 0.00000 0.43669 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.43669 0.00000 20 2PZ 0.00157 -0.01166 0.00000 0.00000 -0.40927 21 3S 0.00324 -0.01057 0.00000 0.00000 -0.00449 22 3PX 0.00000 0.00000 0.31354 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31354 0.00000 24 3PZ 0.00132 -0.00945 0.00000 0.00000 -0.29560 25 4XX 0.00018 -0.00011 0.00000 0.00000 0.00313 26 4YY 0.00018 -0.00011 0.00000 0.00000 0.00313 27 4ZZ -0.00065 0.00157 0.00000 0.00000 -0.00214 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00175 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00175 0.00000 6 7 8 9 10 6 3S 0.63342 7 3PX 0.00000 0.22512 8 3PY 0.00000 0.00000 0.22512 9 3PZ 0.00919 0.00000 0.00000 0.21370 10 4XX -0.00935 0.00000 0.00000 0.00209 0.00028 11 4YY -0.00935 0.00000 0.00000 0.00209 0.00028 12 4ZZ -0.01006 0.00000 0.00000 -0.00177 0.00025 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00126 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00126 0.00000 0.00000 16 2 N 1S 0.00324 0.00000 0.00000 -0.00132 0.00018 17 2S -0.01057 0.00000 0.00000 0.00945 -0.00011 18 2PX 0.00000 0.31354 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.31354 0.00000 0.00000 20 2PZ 0.00449 0.00000 0.00000 -0.29560 -0.00313 21 3S -0.00730 0.00000 0.00000 -0.00217 -0.00030 22 3PX 0.00000 0.22512 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.22512 0.00000 0.00000 24 3PZ 0.00217 0.00000 0.00000 -0.21350 -0.00225 25 4XX -0.00030 0.00000 0.00000 0.00225 0.00003 26 4YY -0.00030 0.00000 0.00000 0.00225 0.00003 27 4ZZ 0.00167 0.00000 0.00000 -0.00156 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00126 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00126 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00025 0.00029 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 N 1S 0.00018 -0.00065 0.00000 0.00000 0.00000 17 2S -0.00011 0.00157 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00175 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.00175 20 2PZ -0.00313 0.00214 0.00000 0.00000 0.00000 21 3S -0.00030 0.00167 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00126 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00126 24 3PZ -0.00225 0.00156 0.00000 0.00000 0.00000 25 4XX 0.00003 -0.00004 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00004 0.00000 0.00000 0.00000 27 4ZZ -0.00004 -0.00004 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 -0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 17 18 19 20 16 2 N 1S 2.08059 17 2S -0.18571 0.58891 18 2PX 0.00000 0.00000 0.43669 19 2PY 0.00000 0.00000 0.00000 0.43669 20 2PZ 0.00815 -0.02658 0.00000 0.00000 0.40964 21 3S -0.25641 0.60944 0.00000 0.00000 -0.01094 22 3PX 0.00000 0.00000 0.31354 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.31354 0.00000 24 3PZ 0.00619 -0.02043 0.00000 0.00000 0.29587 25 4XX -0.01149 -0.00935 0.00000 0.00000 -0.00292 26 4YY -0.01149 -0.00935 0.00000 0.00000 -0.00292 27 4ZZ -0.01116 -0.01025 0.00000 0.00000 0.00242 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00175 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00175 0.00000 21 22 23 24 25 21 3S 0.63342 22 3PX 0.00000 0.22512 23 3PY 0.00000 0.00000 0.22512 24 3PZ -0.00919 0.00000 0.00000 0.21370 25 4XX -0.00935 0.00000 0.00000 -0.00209 0.00028 26 4YY -0.00935 0.00000 0.00000 -0.00209 0.00028 27 4ZZ -0.01006 0.00000 0.00000 0.00177 0.00025 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00126 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00126 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00028 27 4ZZ 0.00025 0.00029 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08059 2 2S -0.04127 0.58891 3 2PX 0.00000 0.00000 0.43669 4 2PY 0.00000 0.00000 0.00000 0.43669 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40964 6 3S -0.04407 0.47263 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16282 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16282 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15364 10 4XX -0.00058 -0.00594 0.00000 0.00000 0.00000 11 4YY -0.00058 -0.00594 0.00000 0.00000 0.00000 12 4ZZ -0.00056 -0.00652 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 21 3S 0.00000 -0.00007 0.00000 0.00000 0.00004 22 3PX 0.00000 0.00000 0.00117 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00117 0.00000 24 3PZ 0.00000 -0.00023 0.00000 0.00000 0.00971 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 6 7 8 9 10 6 3S 0.63342 7 3PX 0.00000 0.22512 8 3PY 0.00000 0.00000 0.22512 9 3PZ 0.00000 0.00000 0.00000 0.21370 10 4XX -0.00627 0.00000 0.00000 0.00000 0.00028 11 4YY -0.00627 0.00000 0.00000 0.00000 0.00009 12 4ZZ -0.00674 0.00000 0.00000 0.00000 0.00008 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 0.00000 0.00000 0.00000 0.00000 17 2S -0.00007 0.00000 0.00000 -0.00023 0.00000 18 2PX 0.00000 0.00117 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00117 0.00000 0.00000 20 2PZ 0.00004 0.00000 0.00000 0.00971 0.00000 21 3S -0.00033 0.00000 0.00000 0.00024 0.00000 22 3PX 0.00000 0.01017 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01017 0.00000 0.00000 24 3PZ 0.00024 0.00000 0.00000 0.05010 -0.00004 25 4XX 0.00000 0.00000 0.00000 -0.00004 0.00000 26 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 27 4ZZ 0.00003 0.00000 0.00000 0.00009 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00028 12 4ZZ 0.00008 0.00029 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00003 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 24 3PZ -0.00004 0.00009 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 16 17 18 19 20 16 2 N 1S 2.08059 17 2S -0.04127 0.58891 18 2PX 0.00000 0.00000 0.43669 19 2PY 0.00000 0.00000 0.00000 0.43669 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40964 21 3S -0.04407 0.47263 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16282 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16282 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15364 25 4XX -0.00058 -0.00594 0.00000 0.00000 0.00000 26 4YY -0.00058 -0.00594 0.00000 0.00000 0.00000 27 4ZZ -0.00056 -0.00652 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 0.63342 22 3PX 0.00000 0.22512 23 3PY 0.00000 0.00000 0.22512 24 3PZ 0.00000 0.00000 0.00000 0.21370 25 4XX -0.00627 0.00000 0.00000 0.00000 0.00028 26 4YY -0.00627 0.00000 0.00000 0.00000 0.00009 27 4ZZ -0.00674 0.00000 0.00000 0.00000 0.00008 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 0.00028 27 4ZZ 0.00008 0.00029 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 N 1S 1.99354 2 2S 1.00157 3 2PX 0.60069 4 2PY 0.60069 5 2PZ 0.57310 6 3S 1.04262 7 3PX 0.39929 8 3PY 0.39929 9 3PZ 0.42718 10 4XX -0.01238 11 4YY -0.01238 12 4ZZ -0.01324 13 4XY 0.00000 14 4XZ 0.00002 15 4YZ 0.00002 16 2 N 1S 1.99354 17 2S 1.00157 18 2PX 0.60069 19 2PY 0.60069 20 2PZ 0.57310 21 3S 1.04262 22 3PX 0.39929 23 3PY 0.39929 24 3PZ 0.42718 25 4XX -0.01238 26 4YY -0.01238 27 4ZZ -0.01324 28 4XY 0.00000 29 4XZ 0.00002 30 4YZ 0.00002 Condensed to atoms (all electrons): 1 2 1 N 6.905635 0.094365 2 N 0.094365 6.905635 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): = 126.4023 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= -11.1722 YY= -11.1722 ZZ= -10.1398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3441 YY= -0.3441 ZZ= 0.6882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5967 YYYY= -9.5967 ZZZZ= -141.7835 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1989 XXZZ= -25.5004 YYZZ= -25.5004 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.065588998971D+00 E-N=-2.730026665502D+02 KE= 1.075795045120D+02 Symmetry AG KE= 5.182760475890D+01 Symmetry B1G KE= 4.889167392472D-38 Symmetry B2G KE= 1.280264563967D-32 Symmetry B3G KE= 2.197038005814D-32 Symmetry AU KE= 2.566903779577D-37 Symmetry B1U KE= 4.870733379614D+01 Symmetry B2U KE= 3.522282978502D+00 Symmetry B3U KE= 3.522282978502D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.514540 21.978060 2 (SGU)--O -14.514518 21.977570 3 (SGG)--O -0.758462 2.273110 4 (SGU)--O -0.743314 2.376097 5 (SGG)--O -0.301057 1.662632 6 (PIU)--O -0.282989 1.761141 7 (PIU)--O -0.282989 1.761141 8 (PIG)--V -0.237266 1.843088 9 (PIG)--V -0.237266 1.843088 10 (SGU)--V -0.213480 1.981696 11 (SGG)--V 0.532159 2.171989 12 (PIU)--V 0.614626 2.565724 13 (PIU)--V 0.614626 2.565724 14 (SGU)--V 0.638354 2.121019 15 (SGG)--V 0.648963 2.193982 16 (PIG)--V 0.683892 2.608884 17 (PIG)--V 0.683892 2.608884 18 (SGU)--V 0.916772 2.517605 19 (SGG)--V 1.675774 2.805207 20 (DLTG)--V 1.675901 2.799921 21 (DLTG)--V 1.675908 2.799921 22 (PIU)--V 1.675980 2.799265 23 (PIU)--V 1.675980 2.799265 24 (DLTU)--V 1.676811 2.800079 25 (DLTU)--V 1.676819 2.800079 26 (PIG)--V 1.680492 2.802768 27 (PIG)--V 1.680492 2.802768 28 (SGU)--V 1.714384 2.873324 29 (SGG)--V 3.150641 8.519707 30 (SGU)--V 3.266382 8.722437 Total kinetic energy from orbitals= 1.075795045120D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 -14.51337 2 N 1 S Val( 2S) 1.99876 -0.75149 3 N 1 S Ryd( 3S) 0.00004 0.75478 4 N 1 S Ryd( 4S) 0.00000 3.11941 5 N 1 px Val( 2p) 0.99999 -0.26009 6 N 1 px Ryd( 3p) 0.00000 0.64963 7 N 1 py Val( 2p) 0.99999 -0.26009 8 N 1 py Ryd( 3p) 0.00000 0.64963 9 N 1 pz Val( 2p) 1.00118 -0.25770 10 N 1 pz Ryd( 3p) 0.00000 0.71179 11 N 1 dxy Ryd( 3d) 0.00000 1.67636 12 N 1 dxz Ryd( 3d) 0.00001 1.67782 13 N 1 dyz Ryd( 3d) 0.00001 1.67782 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.67636 15 N 1 dz2 Ryd( 3d) 0.00002 1.68561 16 N 2 S Cor( 1S) 2.00000 -14.51337 17 N 2 S Val( 2S) 1.99876 -0.75149 18 N 2 S Ryd( 3S) 0.00004 0.75478 19 N 2 S Ryd( 4S) 0.00000 3.11941 20 N 2 px Val( 2p) 0.99999 -0.26009 21 N 2 px Ryd( 3p) 0.00000 0.64963 22 N 2 py Val( 2p) 0.99999 -0.26009 23 N 2 py Ryd( 3p) 0.00000 0.64963 24 N 2 pz Val( 2p) 1.00118 -0.25770 25 N 2 pz Ryd( 3p) 0.00000 0.71179 26 N 2 dxy Ryd( 3d) 0.00000 1.67636 27 N 2 dxz Ryd( 3d) 0.00001 1.67782 28 N 2 dyz Ryd( 3d) 0.00001 1.67782 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.67636 30 N 2 dz2 Ryd( 3d) 0.00002 1.68561 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 2.00000 4.99993 0.00007 7.00000 N 2 0.00000 2.00000 4.99993 0.00007 7.00000 ======================================================================= * Total * 0.00000 4.00000 9.99986 0.00014 14.00000 Natural Population -------------------------------------------------------- Core 4.00000 (100.0000% of 4) Valence 9.99986 ( 99.9986% of 10) Natural Minimal Basis 13.99986 ( 99.9990% of 14) Natural Rydberg Basis 0.00014 ( 0.0010% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 2.00)2p( 3.00) N 2 [core]2S( 2.00)2p( 3.00) 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 13.99999 0.00001 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 4.00000 (100.000% of 4) Valence Lewis 9.99999 (100.000% of 10) ================== ============================ Total Lewis 13.99999 (100.000% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00001 ( 0.000% of 14) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.13%)p99.99( 99.87%)d 0.02( 0.00%) 0.0000 -0.0351 -0.0058 -0.0001 0.0000 0.0000 0.0000 0.0000 0.9994 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0046 ( 50.00%) 0.7071* N 2 s( 0.13%)p99.99( 99.87%)d 0.02( 0.00%) 0.0000 -0.0351 -0.0058 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.9994 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0046 2. (2.00000) BD ( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 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(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 ( 50.00%) 0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 4. (2.00000) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1) N 1 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 0.0000 0.9994 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0005 7. (2.00000) LP ( 1) N 2 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 0.0000 0.9994 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0351 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0005 8. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 9. (0.00000) RY*( 2) N 1 s(100.00%) 10. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 1) N 2 s(100.00%)p 0.00( 0.00%) 19. (0.00000) RY*( 2) N 2 s(100.00%) 20. (0.00000) RY*( 3) N 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) N 2 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 6) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.13%)p99.99( 99.87%)d 0.02( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.13%)p99.99( 99.87%)d 0.02( 0.00%) 29. (0.00000) BD*( 2) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N2) 1. BD ( 1) N 1 - N 2 2.00000 -0.30305 2. BD ( 2) N 1 - N 2 2.00000 -0.28299 3. BD ( 3) N 1 - N 2 2.00000 -0.28299 4. CR ( 1) N 1 2.00000 -14.51337 5. CR ( 1) N 2 2.00000 -14.51337 6. LP ( 1) N 1 2.00000 -0.75104 7. LP ( 1) N 2 2.00000 -0.75104 8. RY*( 1) N 1 0.00000 0.75472 9. RY*( 2) N 1 0.00000 3.11941 10. RY*( 3) N 1 0.00000 0.64964 11. RY*( 4) N 1 0.00000 0.64964 12. RY*( 5) N 1 0.00000 0.71178 13. RY*( 6) N 1 0.00000 1.67636 14. RY*( 7) N 1 0.00000 1.67781 15. RY*( 8) N 1 0.00000 1.67781 16. RY*( 9) N 1 0.00000 1.67636 17. RY*( 10) N 1 0.00000 1.68558 18. RY*( 1) N 2 0.00000 0.75472 19. RY*( 2) N 2 0.00000 3.11941 20. RY*( 3) N 2 0.00000 0.64964 21. RY*( 4) N 2 0.00000 0.64964 22. RY*( 5) N 2 0.00000 0.71178 23. RY*( 6) N 2 0.00000 1.67636 24. RY*( 7) N 2 0.00000 1.67781 25. RY*( 8) N 2 0.00000 1.67781 26. RY*( 9) N 2 0.00000 1.67636 27. RY*( 10) N 2 0.00000 1.68558 28. BD*( 1) N 1 - N 2 0.00000 -0.21305 29. BD*( 2) N 1 - N 2 0.00000 -0.23717 30. BD*( 3) N 1 - N 2 0.00000 -0.23717 ------------------------------- Total Lewis 13.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.063511738 2 7 0.000000000 0.000000000 0.063511738 ------------------------------------------------------------------- Cartesian Forces: Max 0.063511738 RMS 0.036668519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063511738 RMS 0.063511738 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.02151 ITU= 0 Eigenvalues --- 0.02151 RFO step: Lambda=-5.36621366D-02 EMin= 2.15070826D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.40505 -0.06351 0.00000 -0.30000 -0.30000 5.10505 Item Value Threshold Converged? Maximum Force 0.063512 0.000450 NO RMS Force 0.063512 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.808570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.350739 2 7 0 0.000000 0.000000 -1.350739 --------------------------------------------------------------------- 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 1.350739 2 7 0 0.000000 0.000000 -1.350739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.8905588 9.8905588 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 9.5983309811 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.15D-01 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (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) = -108.918392112 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.077899887 2 7 0.000000000 0.000000000 0.077899887 ------------------------------------------------------------------- Cartesian Forces: Max 0.077899887 RMS 0.044975521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077899887 RMS 0.077899887 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.11D-02 DEPred=-1.81D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.04796 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04796 RFO step: Lambda=-1.05487576D-01 EMin=-4.79604947D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10505 -0.07790 0.00000 -0.50454 -0.50454 4.60052 Item Value Threshold Converged? Maximum Force 0.077900 0.000450 NO RMS Force 0.077900 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-4.540782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 1.217244 2 7 0 0.000000 0.000000 -1.217244 --------------------------------------------------------------------- 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 1.217244 2 7 0 0.000000 0.000000 -1.217244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.1789090 12.1789090 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 10.6509783118 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.02D-01 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (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) = -108.965352016 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.110179501 2 7 0.000000000 0.000000000 0.110179501 ------------------------------------------------------------------- Cartesian Forces: Max 0.110179501 RMS 0.063612164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.110179501 RMS 0.110179501 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.70D-02 DEPred=-4.54D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.03D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.06398 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.06398 RFO step: Lambda=-1.46718696D-01 EMin=-6.39785774D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.60052 -0.11018 0.00000 -0.84853 -0.84853 3.75199 Item Value Threshold Converged? Maximum Force 0.110180 0.000450 NO RMS Force 0.110180 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-1.165227D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.992733 2 7 0 0.000000 0.000000 -0.992733 --------------------------------------------------------------------- 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 0.992733 2 7 0 0.000000 0.000000 -0.992733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 18.3104329 18.3104329 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 13.0597424780 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= 6.60D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (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) = -109.092490792 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0161 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.197448897 2 7 0.000000000 0.000000000 0.197448897 ------------------------------------------------------------------- Cartesian Forces: Max 0.197448897 RMS 0.113997174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.197448897 RMS 0.197448897 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-01 DEPred=-1.17D-01 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 1.09D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 -0.10285 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.10285 RFO step: Lambda=-2.55459504D-01 EMin=-1.02847970D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75199 -0.19745 0.00000 -1.00000 -1.00000 2.75199 Item Value Threshold Converged? Maximum Force 0.197449 0.000450 NO RMS Force 0.197449 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-2.488729D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.728145 2 7 0 0.000000 0.000000 -0.728145 --------------------------------------------------------------------- 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 0.728145 2 7 0 0.000000 0.000000 -0.728145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.0352075 34.0352075 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 17.8053087413 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= 2.14D-02 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) = -109.359697922 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0173 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.327106794 2 7 0.000000000 0.000000000 0.327106794 ------------------------------------------------------------------- Cartesian Forces: Max 0.327106794 RMS 0.188855196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.327106794 RMS 0.327106794 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.67D-01 DEPred=-2.49D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 1.07D+00 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 -0.12966 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.12966 RFO step: Lambda=-3.98298059D-01 EMin=-1.29657897D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75199 -0.32711 0.00000 -1.00000 -1.00000 1.75199 Item Value Threshold Converged? Maximum Force 0.327107 0.000450 NO RMS Force 0.327107 0.000300 NO Maximum Displacement 0.500000 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-3.919357D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.463556 2 7 0 0.000000 0.000000 -0.463556 --------------------------------------------------------------------- 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 0.463556 2 7 0 0.000000 0.000000 -0.463556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 83.9767725 83.9767725 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 27.9682244998 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= 2.66D-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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_n2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (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) = -109.382104427 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.9945 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 1.039170876 2 7 0.000000000 0.000000000 -1.039170876 ------------------------------------------------------------------- Cartesian Forces: Max 1.039170876 RMS 0.599965585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.039170876 RMS 1.039170876 Search for a local minimum. Step number 6 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 5 6 DE= -2.24D-02 DEPred=-3.92D-01 R= 5.72D-02 Trust test= 5.72D-02 RLast= 1.00D+00 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R1 1.36628 ITU= -1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.36628 RFO step: Lambda= 0.00000000D+00 EMin= 1.36627767D+00 Quartic linear search produced a step of -0.33696. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.13695583 Iteration 2 RMS(Cart)= 0.09684239 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75199 1.03917 0.33696 0.00000 0.33696 2.08894 Item Value Threshold Converged? Maximum Force 1.039171 0.000450 NO RMS Force 1.039171 0.000300 NO Maximum Displacement 0.168478 0.001800 NO RMS Displacement 0.238264 0.001200 NO Predicted change in Energy=-2.725916D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552711 2 7 0 0.000000 0.000000 -0.552711 --------------------------------------------------------------------- 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 0.552711 2 7 0 0.000000 0.000000 -0.552711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0701303 59.0701303 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 23.4568273724 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_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) (PIU) (PIU) (SGU) (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) = -109.524128659 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000229421 2 7 0.000000000 0.000000000 -0.000229421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229421 RMS 0.000132456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229421 RMS 0.000229421 Search for a local minimum. Step number 7 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 6 7 DE= -1.42D-01 DEPred=-2.73D-01 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.0182D+00 1.0109D+00 Trust test= 5.21D-01 RLast= 3.37D-01 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R1 3.08332 ITU= 1 -1 Use linear search instead of GDIIS. Eigenvalues --- 3.08332 RFO step: Lambda= 0.00000000D+00 EMin= 3.08331649D+00 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00010786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.67D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08894 0.00023 0.00015 0.00000 0.00015 2.08910 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000229 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-8.761301D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552711 2 7 0 0.000000 0.000000 -0.552711 --------------------------------------------------------------------- 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 0.552711 2 7 0 0.000000 0.000000 -0.552711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0701303 59.0701303 ********************************************************************** 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 -- -14.44675 -14.44510 -1.12388 -0.55340 -0.46242 Alpha occ. eigenvalues -- -0.46242 -0.42688 Alpha virt. eigenvalues -- -0.02408 -0.02408 0.41370 0.59103 0.60589 Alpha virt. eigenvalues -- 0.60589 0.64005 0.75117 0.75117 0.78530 Alpha virt. eigenvalues -- 1.23899 1.44989 1.44989 1.54807 1.54807 Alpha virt. eigenvalues -- 1.93906 1.93906 2.40440 2.59377 2.59377 Alpha virt. eigenvalues -- 2.81688 3.28942 3.58824 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44675 -14.44510 -1.12388 -0.55340 -0.46242 1 1 N 1S 0.70195 0.70211 -0.16018 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33495 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 5 2PZ -0.00120 -0.00217 -0.22971 0.21420 0.00000 6 3S 0.00196 0.00542 0.19060 0.53487 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.23420 9 3PZ 0.00043 -0.00156 -0.03271 0.06241 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03878 16 2 N 1S 0.70195 -0.70211 -0.16018 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33495 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.45359 20 2PZ 0.00120 -0.00217 0.22971 0.21420 0.00000 21 3S 0.00196 -0.00542 0.19060 -0.53487 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.23420 24 3PZ -0.00043 -0.00156 0.03271 0.06241 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00397 0.00000 0.00000 -0.00120 0.00001 17 2S -0.05974 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16832 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06907 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06907 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00330 -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 0.47979 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 0.61858 21 3S -0.04368 0.43435 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11033 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 -0.00931 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 0.87712 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 0.88933 3 2PX 0.63576 4 2PY 0.63576 5 2PZ 0.96490 6 3S 0.98351 7 3PX 0.34574 8 3PY 0.34574 9 3PZ 0.19765 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 0.88933 18 2PX 0.63576 19 2PY 0.63576 20 2PZ 0.96490 21 3S 0.98351 22 3PX 0.34574 23 3PY 0.34574 24 3PZ 0.19765 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 6.450331 0.549669 2 N 0.549669 6.450331 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): = 38.8443 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= -10.0487 YY= -10.0487 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= -1.0388 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= -8.0059 YYYY= -8.0059 ZZZZ= -30.5641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6686 XXZZ= -6.0682 YYZZ= -6.0682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345682737237D+01 E-N=-3.026382082373D+02 KE= 1.084745074114D+02 Symmetry AG KE= 5.302722610244D+01 Symmetry B1G KE= 1.383230184567D-34 Symmetry B2G KE= 2.921111490859D-32 Symmetry B3G KE= 1.774425289129D-32 Symmetry AU KE= 4.502596313870D-34 Symmetry B1U KE= 4.865757867332D+01 Symmetry B2U KE= 3.394851317833D+00 Symmetry B3U KE= 3.394851317833D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446747 21.954587 2 (SGU)--O -14.445099 21.970868 3 (SGG)--O -1.123880 2.540113 4 (SGU)--O -0.553401 2.357922 5 (PIU)--O -0.462424 1.697426 6 (PIU)--O -0.462424 1.697426 7 (SGG)--O -0.426878 2.018912 8 (PIG)--V -0.024084 2.078617 9 (PIG)--V -0.024084 2.078617 10 (SGU)--V 0.413695 1.621302 11 (SGG)--V 0.591032 1.501961 12 (PIU)--V 0.605885 2.341345 13 (PIU)--V 0.605885 2.341345 14 (SGG)--V 0.640054 2.074441 15 (PIG)--V 0.751167 2.680838 16 (PIG)--V 0.751167 2.680838 17 (SGU)--V 0.785302 3.559720 18 (SGU)--V 1.238987 2.873291 19 (DLTG)--V 1.449887 2.592472 20 (DLTG)--V 1.449887 2.592472 21 (PIU)--V 1.548068 2.994527 22 (PIU)--V 1.548068 2.994527 23 (DLTU)--V 1.939061 3.095304 24 (DLTU)--V 1.939061 3.095304 25 (SGG)--V 2.404403 4.078250 26 (PIG)--V 2.593772 3.925428 27 (PIG)--V 2.593772 3.925428 28 (SGU)--V 2.816883 5.873541 29 (SGG)--V 3.289417 8.512347 30 (SGU)--V 3.588239 9.619131 Total kinetic energy from orbitals= 1.084745074114D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23048 2 N 1 S Val( 2S) 1.62476 -0.66451 3 N 1 S Ryd( 3S) 0.02194 0.91133 4 N 1 S Ryd( 4S) 0.00002 3.37469 5 N 1 px Val( 2p) 0.99541 -0.22152 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22152 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34171 -0.18556 10 N 1 pz Ryd( 3p) 0.00667 0.62725 11 N 1 dxy Ryd( 3d) 0.00000 1.69447 12 N 1 dxz Ryd( 3d) 0.00455 2.05445 13 N 1 dyz Ryd( 3d) 0.00455 2.05445 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69447 15 N 1 dz2 Ryd( 3d) 0.00514 2.55329 16 N 2 S Cor( 1S) 1.99975 -14.23048 17 N 2 S Val( 2S) 1.62476 -0.66451 18 N 2 S Ryd( 3S) 0.02194 0.91133 19 N 2 S Ryd( 4S) 0.00002 3.37469 20 N 2 px Val( 2p) 0.99541 -0.22152 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22152 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34171 -0.18556 25 N 2 pz Ryd( 3p) 0.00667 0.62725 26 N 2 dxy Ryd( 3d) 0.00000 1.69447 27 N 2 dxz Ryd( 3d) 0.00455 2.05445 28 N 2 dyz Ryd( 3d) 0.00455 2.05445 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69447 30 N 2 dz2 Ryd( 3d) 0.00514 2.55329 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95729 0.04295 7.00000 N 2 0.00000 1.99975 4.95729 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91459 0.08590 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91459 ( 99.1459% of 10) Natural Minimal Basis 13.91410 ( 99.3864% of 14) Natural Rydberg Basis 0.08590 ( 0.6136% 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 9.98734 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 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( 37.79%)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( 37.79%)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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00654) RY*( 1) N 1 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.24%)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( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.24%)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( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.79%)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( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 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 -1.24075 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46242 3. BD ( 3) N 1 - N 2 2.00000 -0.46242 4. CR ( 1) N 1 1.99975 -14.23118 18(v) 5. CR ( 1) N 2 1.99975 -14.23118 8(v) 6. LP ( 1) N 1 1.99367 -0.63885 18(v) 7. LP ( 1) N 2 1.99367 -0.63885 8(v) 8. RY*( 1) N 1 0.00654 0.73206 9. RY*( 2) N 1 0.00004 1.44186 10. RY*( 3) N 1 0.00000 0.67426 11. RY*( 4) N 1 0.00000 0.67426 12. RY*( 5) N 1 0.00000 3.33420 13. RY*( 6) N 1 0.00000 1.69447 14. RY*( 7) N 1 0.00000 2.05060 15. RY*( 8) N 1 0.00000 2.05060 16. RY*( 9) N 1 0.00000 1.69447 17. RY*( 10) N 1 0.00000 1.91900 18. RY*( 1) N 2 0.00654 0.73206 19. RY*( 2) N 2 0.00004 1.44186 20. RY*( 3) N 2 0.00000 0.67426 21. RY*( 4) N 2 0.00000 0.67426 22. RY*( 5) N 2 0.00000 3.33420 23. RY*( 6) N 2 0.00000 1.69447 24. RY*( 7) N 2 0.00000 2.05060 25. RY*( 8) N 2 0.00000 2.05060 26. RY*( 9) N 2 0.00000 1.69447 27. RY*( 10) N 2 0.00000 1.91900 28. BD*( 1) N 1 - N 2 0.00000 0.89858 29. BD*( 2) N 1 - N 2 0.00000 0.02507 30. BD*( 3) N 1 - N 2 0.00000 0.02507 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 0.0939%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L5-039|FOpt|RB3LYP|6-31G(d,p)|N2|MX3118|22- Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||n2 optimisation||0,1|N,0.,0.,0.552710791|N ,0.,0.,-0.552710791||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241 287|RMSD=6.094e-009|RMSF=1.325e-004|Dipole=0.,0.,0.|Quadrupole=0.38617 64,0.3861764,-0.7723529,0.,0.,0.|PG=D*H [C*(N1.N1)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 03:01:52 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_n2_optf_pop.chk" --------------- n2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.552710791 N,0,0.,0.,-0.552710791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.552711 2 7 0 0.000000 0.000000 -0.552711 --------------------------------------------------------------------- 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 0.552711 2 7 0 0.000000 0.000000 -0.552711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.0701303 59.0701303 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 23.4568273724 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: "\\icnas4.cc.ic.ac.uk\mx3118\1st year Term 2 Molecular Modelling 2\1styearlab\xumenghan_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. SCF Done: E(RB3LYP) = -109.524128659 A.U. after 1 cycles NFock= 1 Conv=0.12D-09 -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 8.13D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.34D-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 3.12D-07. InvSVY: IOpt=1 It= 1 EMax= 6.70D-17 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44675 -14.44510 -1.12388 -0.55340 -0.46242 Alpha occ. eigenvalues -- -0.46242 -0.42688 Alpha virt. eigenvalues -- -0.02408 -0.02408 0.41370 0.59103 0.60589 Alpha virt. eigenvalues -- 0.60589 0.64005 0.75117 0.75117 0.78530 Alpha virt. eigenvalues -- 1.23899 1.44989 1.44989 1.54807 1.54807 Alpha virt. eigenvalues -- 1.93906 1.93906 2.40440 2.59377 2.59377 Alpha virt. eigenvalues -- 2.81688 3.28942 3.58824 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -14.44675 -14.44510 -1.12388 -0.55340 -0.46242 1 1 N 1S 0.70195 0.70211 -0.16018 -0.15234 0.00000 2 2S 0.02476 0.02456 0.33962 0.33495 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 -0.22971 0.21420 0.00000 6 3S 0.00196 0.00542 0.19060 0.53487 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.23420 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00043 -0.00156 -0.03271 0.06241 0.00000 10 4XX -0.00568 -0.00604 -0.01354 -0.00123 0.00000 11 4YY -0.00568 -0.00604 -0.01354 -0.00123 0.00000 12 4ZZ -0.00575 -0.00410 0.02120 -0.03356 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03878 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.70195 -0.70211 -0.16018 0.15234 0.00000 17 2S 0.02476 -0.02456 0.33962 -0.33495 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 0.22971 0.21420 0.00000 21 3S 0.00196 -0.00542 0.19060 -0.53487 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.23420 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00043 -0.00156 0.03271 0.06241 0.00000 25 4XX -0.00568 0.00604 -0.01354 0.00123 0.00000 26 4YY -0.00568 0.00604 -0.01354 0.00123 0.00000 27 4ZZ -0.00575 0.00410 0.02120 0.03356 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03878 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGG)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.46242 -0.42688 -0.02408 -0.02408 0.41370 1 1 N 1S 0.00000 -0.05938 0.00000 0.00000 -0.09980 2 2S 0.00000 0.10557 0.00000 0.00000 0.24494 3 2PX 0.00000 0.00000 0.00000 0.50483 0.00000 4 2PY 0.45359 0.00000 0.50483 0.00000 0.00000 5 2PZ 0.00000 0.45895 0.00000 0.00000 -0.12317 6 3S 0.00000 0.34076 0.00000 0.00000 3.85404 7 3PX 0.00000 0.00000 0.00000 0.55961 0.00000 8 3PY 0.23420 0.00000 0.55961 0.00000 0.00000 9 3PZ 0.00000 0.19461 0.00000 0.00000 -2.58400 10 4XX 0.00000 0.00251 0.00000 0.00000 0.00110 11 4YY 0.00000 0.00251 0.00000 0.00000 0.00110 12 4ZZ 0.00000 -0.02878 0.00000 0.00000 0.04684 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 15 4YZ -0.03878 0.00000 0.01323 0.00000 0.00000 16 2 N 1S 0.00000 -0.05938 0.00000 0.00000 0.09980 17 2S 0.00000 0.10557 0.00000 0.00000 -0.24494 18 2PX 0.00000 0.00000 0.00000 -0.50483 0.00000 19 2PY 0.45359 0.00000 -0.50483 0.00000 0.00000 20 2PZ 0.00000 -0.45895 0.00000 0.00000 -0.12317 21 3S 0.00000 0.34076 0.00000 0.00000 -3.85404 22 3PX 0.00000 0.00000 0.00000 -0.55961 0.00000 23 3PY 0.23420 0.00000 -0.55961 0.00000 0.00000 24 3PZ 0.00000 -0.19461 0.00000 0.00000 -2.58400 25 4XX 0.00000 0.00251 0.00000 0.00000 -0.00110 26 4YY 0.00000 0.00251 0.00000 0.00000 -0.00110 27 4ZZ 0.00000 -0.02878 0.00000 0.00000 -0.04684 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.01323 0.00000 30 4YZ 0.03878 0.00000 0.01323 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59103 0.60589 0.60589 0.64005 0.75117 1 1 N 1S 0.02747 0.00000 0.00000 0.01156 0.00000 2 2S 0.45981 0.00000 0.00000 -0.73284 0.00000 3 2PX 0.00000 0.63283 0.00000 0.00000 -0.68549 4 2PY 0.00000 0.00000 0.63283 0.00000 0.00000 5 2PZ -0.36276 0.00000 0.00000 -0.37657 0.00000 6 3S -0.31137 0.00000 0.00000 1.03745 0.00000 7 3PX 0.00000 -0.62768 0.00000 0.00000 1.21688 8 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 9 3PZ 0.89053 0.00000 0.00000 0.38350 0.00000 10 4XX 0.04741 0.00000 0.00000 -0.14907 0.00000 11 4YY 0.04741 0.00000 0.00000 -0.14907 0.00000 12 4ZZ 0.15515 0.00000 0.00000 -0.17388 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.08312 0.00000 0.00000 -0.04696 15 4YZ 0.00000 0.00000 -0.08312 0.00000 0.00000 16 2 N 1S 0.02747 0.00000 0.00000 0.01156 0.00000 17 2S 0.45981 0.00000 0.00000 -0.73284 0.00000 18 2PX 0.00000 0.63283 0.00000 0.00000 0.68549 19 2PY 0.00000 0.00000 0.63283 0.00000 0.00000 20 2PZ 0.36276 0.00000 0.00000 0.37657 0.00000 21 3S -0.31137 0.00000 0.00000 1.03745 0.00000 22 3PX 0.00000 -0.62768 0.00000 0.00000 -1.21688 23 3PY 0.00000 0.00000 -0.62768 0.00000 0.00000 24 3PZ -0.89053 0.00000 0.00000 -0.38350 0.00000 25 4XX 0.04741 0.00000 0.00000 -0.14907 0.00000 26 4YY 0.04741 0.00000 0.00000 -0.14907 0.00000 27 4ZZ 0.15515 0.00000 0.00000 -0.17388 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08312 0.00000 0.00000 -0.04696 30 4YZ 0.00000 0.00000 0.08312 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 0.75117 0.78530 1.23899 1.44989 1.44989 1 1 N 1S 0.00000 -0.06539 -0.02255 0.00000 0.00000 2 2S 0.00000 -0.24439 -1.27264 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68549 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.72855 0.28312 0.00000 0.00000 6 3S 0.00000 1.24445 6.89815 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.21688 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.01477 -3.12489 0.00000 0.00000 10 4XX 0.00000 -0.01369 -0.23161 0.00000 0.56504 11 4YY 0.00000 -0.01369 -0.23161 0.00000 -0.56504 12 4ZZ 0.00000 -0.31296 0.01073 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.65245 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.04696 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.06539 0.02255 0.00000 0.00000 17 2S 0.00000 0.24439 1.27264 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.68549 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.72855 0.28312 0.00000 0.00000 21 3S 0.00000 -1.24445 -6.89815 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -1.21688 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.01477 -3.12489 0.00000 0.00000 25 4XX 0.00000 0.01369 0.23161 0.00000 0.56504 26 4YY 0.00000 0.01369 0.23161 0.00000 -0.56504 27 4ZZ 0.00000 0.31296 -0.01073 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.65245 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.04696 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.54807 1.54807 1.93906 1.93906 2.40440 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.12551 2 2S 0.00000 0.00000 0.00000 0.00000 0.34620 3 2PX 0.26233 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.26233 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.33722 6 3S 0.00000 0.00000 0.00000 0.00000 -0.52851 7 3PX -0.05548 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.05548 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.56344 10 4XX 0.00000 0.00000 0.00000 0.67402 0.66684 11 4YY 0.00000 0.00000 0.00000 -0.67402 0.66684 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56018 13 4XY 0.00000 0.00000 0.77829 0.00000 0.00000 14 4XZ 0.59916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.59916 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.12551 17 2S 0.00000 0.00000 0.00000 0.00000 0.34620 18 2PX 0.26233 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.26233 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33722 21 3S 0.00000 0.00000 0.00000 0.00000 -0.52851 22 3PX -0.05548 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05548 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56344 25 4XX 0.00000 0.00000 0.00000 -0.67402 0.66684 26 4YY 0.00000 0.00000 0.00000 0.67402 0.66684 27 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.56018 28 4XY 0.00000 0.00000 -0.77829 0.00000 0.00000 29 4XZ -0.59916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.59916 0.00000 0.00000 0.00000 26 27 28 29 30 (PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 2.59377 2.59377 2.81688 3.28942 3.58824 1 1 N 1S 0.00000 0.00000 0.00116 -0.24610 -0.35229 2 2S 0.00000 0.00000 0.43834 1.27477 0.54785 3 2PX 0.00000 -0.23467 0.00000 0.00000 0.00000 4 2PY -0.23467 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.08765 -0.13977 0.41633 6 3S 0.00000 0.00000 3.22511 0.81707 3.95571 7 3PX 0.00000 -0.48353 0.00000 0.00000 0.00000 8 3PY -0.48353 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.72693 0.05307 -1.24003 10 4XX 0.00000 0.00000 -0.49824 -0.79679 -1.08155 11 4YY 0.00000 0.00000 -0.49824 -0.79679 -1.08155 12 4ZZ 0.00000 0.00000 1.34845 -1.09218 -1.19451 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.10807 0.00000 0.00000 0.00000 15 4YZ 1.10807 0.00000 0.00000 0.00000 0.00000 16 2 N 1S 0.00000 0.00000 -0.00116 -0.24610 0.35229 17 2S 0.00000 0.00000 -0.43834 1.27477 -0.54785 18 2PX 0.00000 0.23467 0.00000 0.00000 0.00000 19 2PY 0.23467 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.08765 0.13977 0.41633 21 3S 0.00000 0.00000 -3.22511 0.81707 -3.95571 22 3PX 0.00000 0.48353 0.00000 0.00000 0.00000 23 3PY 0.48353 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.72693 -0.05307 -1.24003 25 4XX 0.00000 0.00000 0.49824 -0.79679 1.08155 26 4YY 0.00000 0.00000 0.49824 -0.79679 1.08155 27 4ZZ 0.00000 0.00000 -1.34845 -1.09218 1.19451 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.10807 0.00000 0.00000 0.00000 30 4YZ 1.10807 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07616 2 2S -0.15414 0.47979 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 0.61858 6 3S -0.25413 0.56009 0.00000 0.00000 0.45432 7 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 9 3PZ -0.03323 0.06062 0.00000 0.00000 0.22040 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 -0.01464 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 0.01151 -0.01902 0.00000 0.00000 0.08570 17 2S -0.01902 0.02860 0.00000 0.00000 -0.20257 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 -0.08570 0.20257 0.00000 0.00000 -0.43504 21 3S 0.05658 -0.15707 0.00000 0.00000 -0.00391 22 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 24 3PZ -0.00917 0.02284 0.00000 0.00000 -0.16692 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 -0.01591 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 0.87712 7 3PX 0.00000 0.10970 8 3PY 0.00000 0.00000 0.10970 9 3PZ 0.18691 0.00000 0.00000 0.08568 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 0.21247 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21247 0.00000 0.00000 20 2PZ 0.00391 0.00000 0.00000 -0.16692 -0.00904 21 3S -0.26733 0.00000 0.00000 0.05341 -0.00209 22 3PX 0.00000 0.10970 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.10970 0.00000 0.00000 24 3PZ -0.05341 0.00000 0.00000 -0.07009 -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 -0.01591 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 -0.15414 0.47979 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 0.61858 21 3S -0.25413 0.56009 0.00000 0.00000 -0.45432 22 3PX 0.00000 0.00000 0.21247 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 24 3PZ 0.03323 -0.06062 0.00000 0.00000 0.22040 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 -0.01464 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 0.87712 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ -0.18691 0.00000 0.00000 0.08568 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 0.47979 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 0.61858 6 3S -0.04368 0.43435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11033 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 -0.00931 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 0.06011 18 2PX 0.00000 0.00000 0.05129 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.05129 0.00000 20 2PZ -0.00414 0.06011 0.00000 0.00000 0.14830 21 3S 0.00397 -0.05974 0.00000 0.00000 0.00093 22 3PX 0.00000 0.00000 0.05255 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05255 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 0.87712 7 3PX 0.00000 0.10970 8 3PY 0.00000 0.00000 0.10970 9 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 -0.05974 0.00000 0.00000 0.01289 -0.00093 18 2PX 0.00000 0.05255 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.05255 0.00000 0.00000 20 2PZ 0.00093 0.00000 0.00000 0.01989 -0.00139 21 3S -0.16832 0.00000 0.00000 -0.03235 -0.00067 22 3PX 0.00000 0.06907 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06907 0.00000 0.00000 24 3PZ -0.03235 0.00000 0.00000 -0.00330 -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 0.47979 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 0.61858 21 3S -0.04368 0.43435 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11033 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11033 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 -0.00931 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 0.87712 22 3PX 0.00000 0.10970 23 3PY 0.00000 0.00000 0.10970 24 3PZ 0.00000 0.00000 0.00000 0.08568 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 -0.03184 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 0.88933 3 2PX 0.63576 4 2PY 0.63576 5 2PZ 0.96490 6 3S 0.98351 7 3PX 0.34574 8 3PY 0.34574 9 3PZ 0.19765 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 0.88933 18 2PX 0.63576 19 2PY 0.63576 20 2PZ 0.96490 21 3S 0.98351 22 3PX 0.34574 23 3PY 0.34574 24 3PZ 0.19765 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 6.450331 0.549669 2 N 0.549669 6.450331 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): = 38.8443 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= -10.0487 YY= -10.0487 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= -1.0388 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= -8.0059 YYYY= -8.0059 ZZZZ= -30.5641 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6686 XXZZ= -6.0682 YYZZ= -6.0682 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.345682737237D+01 E-N=-3.026382081853D+02 KE= 1.084745073855D+02 Symmetry AG KE= 5.302722609564D+01 Symmetry B1G KE= 1.383230183974D-34 Symmetry B2G KE= 3.971089055495D-32 Symmetry B3G KE= 1.913269503696D-32 Symmetry AU KE= 4.502596302433D-34 Symmetry B1U KE= 4.865757866714D+01 Symmetry B2U KE= 3.394851311347D+00 Symmetry B3U KE= 3.394851311347D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -14.446747 21.954587 2 (SGU)--O -14.445099 21.970868 3 (SGG)--O -1.123880 2.540113 4 (SGU)--O -0.553401 2.357922 5 (PIU)--O -0.462424 1.697426 6 (PIU)--O -0.462424 1.697426 7 (SGG)--O -0.426878 2.018912 8 (PIG)--V -0.024084 2.078617 9 (PIG)--V -0.024084 2.078617 10 (SGU)--V 0.413695 1.621302 11 (SGG)--V 0.591032 1.501961 12 (PIU)--V 0.605885 2.341345 13 (PIU)--V 0.605885 2.341345 14 (SGG)--V 0.640054 2.074441 15 (PIG)--V 0.751167 2.680838 16 (PIG)--V 0.751167 2.680838 17 (SGU)--V 0.785302 3.559720 18 (SGU)--V 1.238987 2.873291 19 (DLTG)--V 1.449887 2.592472 20 (DLTG)--V 1.449887 2.592472 21 (PIU)--V 1.548068 2.994527 22 (PIU)--V 1.548068 2.994527 23 (DLTU)--V 1.939061 3.095304 24 (DLTU)--V 1.939061 3.095304 25 (SGG)--V 2.404403 4.078250 26 (PIG)--V 2.593772 3.925428 27 (PIG)--V 2.593772 3.925428 28 (SGU)--V 2.816883 5.873541 29 (SGG)--V 3.289417 8.512347 30 (SGU)--V 3.588239 9.619131 Total kinetic energy from orbitals= 1.084745073855D+02 Exact polarizability: 6.138 0.000 6.138 0.000 0.000 13.332 Approx polarizability: 8.399 0.000 8.399 0.000 0.000 27.334 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: n2 optimisation Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99975 -14.23048 2 N 1 S Val( 2S) 1.62476 -0.66451 3 N 1 S Ryd( 3S) 0.02194 0.91133 4 N 1 S Ryd( 4S) 0.00002 3.37469 5 N 1 px Val( 2p) 0.99541 -0.22152 6 N 1 px Ryd( 3p) 0.00004 0.67327 7 N 1 py Val( 2p) 0.99541 -0.22152 8 N 1 py Ryd( 3p) 0.00004 0.67327 9 N 1 pz Val( 2p) 1.34171 -0.18556 10 N 1 pz Ryd( 3p) 0.00667 0.62725 11 N 1 dxy Ryd( 3d) 0.00000 1.69447 12 N 1 dxz Ryd( 3d) 0.00455 2.05445 13 N 1 dyz Ryd( 3d) 0.00455 2.05445 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69447 15 N 1 dz2 Ryd( 3d) 0.00514 2.55329 16 N 2 S Cor( 1S) 1.99975 -14.23048 17 N 2 S Val( 2S) 1.62476 -0.66451 18 N 2 S Ryd( 3S) 0.02194 0.91133 19 N 2 S Ryd( 4S) 0.00002 3.37469 20 N 2 px Val( 2p) 0.99541 -0.22152 21 N 2 px Ryd( 3p) 0.00004 0.67327 22 N 2 py Val( 2p) 0.99541 -0.22152 23 N 2 py Ryd( 3p) 0.00004 0.67327 24 N 2 pz Val( 2p) 1.34171 -0.18556 25 N 2 pz Ryd( 3p) 0.00667 0.62725 26 N 2 dxy Ryd( 3d) 0.00000 1.69447 27 N 2 dxz Ryd( 3d) 0.00455 2.05445 28 N 2 dyz Ryd( 3d) 0.00455 2.05445 29 N 2 dx2y2 Ryd( 3d) 0.00000 1.69447 30 N 2 dz2 Ryd( 3d) 0.00514 2.55329 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.00000 1.99975 4.95729 0.04295 7.00000 N 2 0.00000 1.99975 4.95729 0.04295 7.00000 ======================================================================= * Total * 0.00000 3.99951 9.91459 0.08590 14.00000 Natural Population -------------------------------------------------------- Core 3.99951 ( 99.9876% of 4) Valence 9.91459 ( 99.1459% of 10) Natural Minimal Basis 13.91410 ( 99.3864% of 14) Natural Rydberg Basis 0.08590 ( 0.6136% 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 9.98734 ( 99.873% of 10) ================== ============================ Total Lewis 13.98685 ( 99.906% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.01315 ( 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( 37.79%)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( 37.79%)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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 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( 99.54%)d 0.00( 0.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0675 0.0000 0.0000 4. (1.99975) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99975) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99367) LP ( 1) N 1 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6034 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 7. (1.99367) LP ( 1) N 2 s( 63.49%)p 0.57( 36.46%)d 0.00( 0.05%) -0.0003 0.7955 0.0459 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6034 0.0218 0.0000 0.0000 0.0000 0.0000 -0.0228 8. (0.00654) RY*( 1) N 1 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 -0.1142 0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 9. (0.00004) RY*( 2) N 1 s( 43.70%)p 0.65( 28.24%)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( 0.46%)d99.99( 99.54%) 15. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 16. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) N 1 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 18. (0.00654) RY*( 1) N 2 s( 46.95%)p 1.08( 50.68%)d 0.05( 2.37%) 0.0000 0.0623 0.6803 0.0530 0.0000 0.0000 0.0000 0.0000 0.1142 -0.7027 0.0000 0.0000 0.0000 0.0000 -0.1540 19. (0.00004) RY*( 2) N 2 s( 43.70%)p 0.65( 28.24%)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( 0.46%)d99.99( 99.54%) 25. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 26. (0.00000) RY*( 9) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) N 2 s( 8.16%)p 2.79( 22.76%)d 8.47( 69.08%) 28. (0.00000) BD*( 1) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 37.79%)p 1.64( 61.82%)d 0.01( 0.39%) ( 50.00%) -0.7071* N 2 s( 37.79%)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( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 30. (0.00000) BD*( 3) N 1 - N 2 ( 50.00%) 0.7071* N 1 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) ( 50.00%) -0.7071* N 2 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) N 1 - N 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) N 1 - N 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 8. RY*( 1) N 1 0.51 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 -1.24075 8(g),18(g) 2. BD ( 2) N 1 - N 2 2.00000 -0.46242 3. BD ( 3) N 1 - N 2 2.00000 -0.46242 4. CR ( 1) N 1 1.99975 -14.23118 18(v) 5. CR ( 1) N 2 1.99975 -14.23118 8(v) 6. LP ( 1) N 1 1.99367 -0.63885 18(v) 7. LP ( 1) N 2 1.99367 -0.63885 8(v) 8. RY*( 1) N 1 0.00654 0.73206 9. RY*( 2) N 1 0.00004 1.44186 10. RY*( 3) N 1 0.00000 0.67426 11. RY*( 4) N 1 0.00000 0.67426 12. RY*( 5) N 1 0.00000 3.33420 13. RY*( 6) N 1 0.00000 1.69447 14. RY*( 7) N 1 0.00000 2.05060 15. RY*( 8) N 1 0.00000 2.05060 16. RY*( 9) N 1 0.00000 1.69447 17. RY*( 10) N 1 0.00000 1.91900 18. RY*( 1) N 2 0.00654 0.73206 19. RY*( 2) N 2 0.00004 1.44186 20. RY*( 3) N 2 0.00000 0.67426 21. RY*( 4) N 2 0.00000 0.67426 22. RY*( 5) N 2 0.00000 3.33420 23. RY*( 6) N 2 0.00000 1.69447 24. RY*( 7) N 2 0.00000 2.05060 25. RY*( 8) N 2 0.00000 2.05060 26. RY*( 9) N 2 0.00000 1.69447 27. RY*( 10) N 2 0.00000 1.91900 28. BD*( 1) N 1 - N 2 0.00000 0.89858 29. BD*( 2) N 1 - N 2 0.00000 0.02507 30. BD*( 3) N 1 - N 2 0.00000 0.02507 ------------------------------- Total Lewis 13.98685 ( 99.9061%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01315 ( 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 --- -19.8479 -19.8479 -0.0019 -0.0019 -0.0015 2457.9991 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 -- 2457.9991 Red. masses -- 14.0031 Frc consts -- 49.8468 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 30.55252 30.55252 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) 2.83492 Rotational constant (GHZ): 59.070130 Zero-point vibrational energy 14702.1 (Joules/Mol) 3.51389 (Kcal/Mol) Vibrational temperatures: 3536.51 (Kelvin) Zero-point correction= 0.005600 (Hartree/Particle) Thermal correction to Energy= 0.007960 Thermal correction to Enthalpy= 0.008904 Thermal correction to Gibbs Free Energy= -0.012850 Sum of electronic and zero-point Energies= -109.518529 Sum of electronic and thermal Energies= -109.516168 Sum of electronic and thermal Enthalpies= -109.515224 Sum of electronic and thermal Free Energies= -109.536979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.995 4.970 45.786 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.861 Vibrational 3.514 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.813785D+06 5.910510 13.609451 Total V=0 0.306340D+09 8.486203 19.540205 Vib (Bot) 0.265650D-02 -2.575690 -5.930746 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 0.525853D+02 1.720865 3.962437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000229419 2 7 0.000000000 0.000000000 -0.000229419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229419 RMS 0.000132455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229419 RMS 0.000229419 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 1.60084 ITU= 0 Eigenvalues --- 1.60084 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.39D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08894 0.00023 0.00000 0.00014 0.00014 2.08909 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000229 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.643916D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1054 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L5-039|Freq|RB3LYP|6-31G(d,p)|N2|MX3118|22- Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||n2 optimisation||0,1|N,0.,0.,0.552710791|N,0.,0.,-0.5527 10791||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=1.207 e-010|RMSF=1.325e-004|ZeroPoint=0.0055997|Thermal=0.0079603|Dipole=0., 0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|Polar=6.1377972,0.,6.1377972,0.,0.,13.3323199|PG=D*H [C*(N1.N1)]|NIm ag=0||-0.00010438,0.,-0.00010438,0.,0.,1.60084129,0.00010438,0.,0.,-0. 00010438,0.,0.00010438,0.,0.,-0.00010438,0.,0.,-1.60084129,0.,0.,1.600 84129||0.,0.,-0.00022942,0.,0.,0.00022942|||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 03:02:09 2019.