Entering Link 1 = C:\G09W\l1.exe PID= 1396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\3rd yearlab\NH3_OPT631gdp mo.chk ------------------------------------------------ # hf/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ NH3 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.1091 H 0. 0.93231 -0.25457 H -0.80741 -0.46616 -0.25457 H 0.80741 -0.46616 -0.25457 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.109101 2 1 0 0.000000 0.932312 -0.254569 3 1 0 -0.807405 -0.466156 -0.254569 4 1 0 0.807405 -0.466156 -0.254569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000730 0.000000 3 H 1.000730 1.614811 0.000000 4 H 1.000730 1.614811 1.614811 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.109101 2 1 0 0.000000 0.932312 -0.254569 3 1 0 -0.807405 -0.466156 -0.254569 4 1 0 0.807405 -0.466156 -0.254569 --------------------------------------------------------------------- Rotational constants (GHZ): 307.6188193 307.6188193 192.3041597 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0877226651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=949711. SCF Done: E(RHF) = -56.1955445982 A.U. after 10 cycles Convg = 0.2437D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53377 -1.13960 -0.62594 -0.62594 -0.41835 Alpha virt. eigenvalues -- 0.22433 0.32587 0.32587 0.89447 0.89447 Alpha virt. eigenvalues -- 0.96320 1.15932 1.16515 1.16515 1.34551 Alpha virt. eigenvalues -- 1.69634 1.69634 2.16840 2.40028 2.55625 Alpha virt. eigenvalues -- 2.55625 2.72638 2.72638 3.10197 3.33750 Alpha virt. eigenvalues -- 3.33750 3.63827 3.83413 3.83413 4.33644 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.53377 -1.13960 -0.62594 -0.62594 -0.41835 1 1 N 1S 0.99502 -0.19935 0.00000 0.00000 -0.06215 2 2S 0.02478 0.40842 0.00000 0.00000 0.14304 3 2PX 0.00000 0.00000 0.00000 0.46664 0.00000 4 2PY 0.00000 0.00000 0.46664 0.00000 0.00000 5 2PZ -0.00167 -0.07885 0.00000 0.00000 0.55504 6 3S -0.00155 0.41545 0.00000 0.00000 0.27739 7 3PX 0.00000 0.00000 0.00000 0.25573 0.00000 8 3PY 0.00000 0.00000 0.25573 0.00000 0.00000 9 3PZ 0.00078 -0.03846 0.00000 0.00000 0.48029 10 4XX -0.00314 -0.00110 -0.01650 0.00000 0.00617 11 4YY -0.00314 -0.00110 0.01650 0.00000 0.00617 12 4ZZ -0.00320 -0.00490 0.00000 0.00000 -0.02674 13 4XY 0.00000 0.00000 0.00000 -0.01906 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03096 0.00000 15 4YZ 0.00000 0.00000 -0.03096 0.00000 0.00000 16 2 H 1S 0.00003 0.14575 0.28246 0.00000 -0.06420 17 2S 0.00048 0.01757 0.18261 0.00000 -0.05009 18 3PX 0.00000 0.00000 0.00000 0.01163 0.00000 19 3PY 0.00032 -0.01905 -0.01313 0.00000 0.00719 20 3PZ -0.00012 0.00548 0.00864 0.00000 0.01399 21 3 H 1S 0.00003 0.14575 -0.14123 -0.24462 -0.06420 22 2S 0.00048 0.01757 -0.09131 -0.15815 -0.05009 23 3PX -0.00028 0.01650 -0.01072 -0.00694 -0.00623 24 3PY -0.00016 0.00953 0.00544 -0.01072 -0.00360 25 3PZ -0.00012 0.00548 -0.00432 -0.00748 0.01399 26 4 H 1S 0.00003 0.14575 -0.14123 0.24462 -0.06420 27 2S 0.00048 0.01757 -0.09131 0.15815 -0.05009 28 3PX 0.00028 -0.01650 0.01072 -0.00694 0.00623 29 3PY -0.00016 0.00953 0.00544 0.01072 -0.00360 30 3PZ -0.00012 0.00548 -0.00432 0.00748 0.01399 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.22433 0.32587 0.32587 0.89447 0.89447 1 1 N 1S -0.12603 0.00000 0.00000 0.00000 0.00000 2 2S 0.09888 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.33128 0.00000 0.00000 -0.35817 4 2PY 0.00000 0.00000 -0.33128 -0.35817 0.00000 5 2PZ -0.13947 0.00000 0.00000 0.00000 0.00000 6 3S 2.02014 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.14895 0.00000 0.00000 1.18383 8 3PY 0.00000 0.00000 -1.14895 1.18383 0.00000 9 3PZ -0.48493 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04024 0.00000 0.00562 0.11405 0.00000 11 4YY -0.04024 0.00000 -0.00562 -0.11405 0.00000 12 4ZZ -0.04099 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00649 0.00000 0.00000 0.13170 14 4XZ 0.00000 -0.02273 0.00000 0.00000 0.07785 15 4YZ 0.00000 0.00000 0.02273 0.07785 0.00000 16 2 H 1S -0.02567 0.00000 0.04542 -0.76489 0.00000 17 2S -0.98875 0.00000 1.82237 0.03932 0.00000 18 3PX 0.00000 0.00360 0.00000 0.00000 0.04958 19 3PY 0.00036 0.00000 -0.01440 0.00789 0.00000 20 3PZ 0.00082 0.00000 0.00175 0.01419 0.00000 21 3 H 1S -0.02567 0.03933 -0.02271 0.38244 0.66241 22 2S -0.98875 1.57822 -0.91119 -0.01966 -0.03405 23 3PX -0.00031 0.01170 -0.00468 -0.01805 0.01831 24 3PY -0.00018 0.00468 -0.00630 0.03916 -0.01805 25 3PZ 0.00082 0.00151 -0.00087 -0.00710 -0.01229 26 4 H 1S -0.02567 -0.03933 -0.02271 0.38244 -0.66241 27 2S -0.98875 -1.57822 -0.91119 -0.01966 0.03405 28 3PX 0.00031 0.01170 0.00468 0.01805 0.01831 29 3PY -0.00018 -0.00468 -0.00630 0.03916 0.01805 30 3PZ 0.00082 -0.00151 -0.00087 -0.00710 0.01229 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.96320 1.15932 1.16515 1.16515 1.34551 1 1 N 1S 0.00837 0.07273 0.00000 0.00000 -0.08289 2 2S -0.20216 -0.57867 0.00000 0.00000 -1.53514 3 2PX 0.00000 0.00000 0.00000 -0.88350 0.00000 4 2PY 0.00000 0.00000 -0.88350 0.00000 0.00000 5 2PZ -0.95405 0.15327 0.00000 0.00000 0.18301 6 3S 0.05746 0.80961 0.00000 0.00000 4.11690 7 3PX 0.00000 0.00000 0.00000 1.48483 0.00000 8 3PY 0.00000 0.00000 1.48483 0.00000 0.00000 9 3PZ 1.10826 -0.00408 0.00000 0.00000 -0.73373 10 4XX -0.09719 0.10108 -0.18768 0.00000 -0.38511 11 4YY -0.09719 0.10108 0.18768 0.00000 -0.38511 12 4ZZ -0.06842 -0.23986 0.00000 0.00000 -0.10583 13 4XY 0.00000 0.00000 0.00000 -0.21671 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.14833 0.00000 15 4YZ 0.00000 0.00000 -0.14833 0.00000 0.00000 16 2 H 1S 0.07167 0.63793 0.43817 0.00000 -0.26602 17 2S 0.10153 -0.51659 -1.48188 0.00000 -0.82593 18 3PX 0.00000 0.00000 0.00000 -0.05357 0.00000 19 3PY -0.05343 0.13592 0.19158 0.00000 -0.00267 20 3PZ -0.00128 0.01125 -0.09257 0.00000 -0.07246 21 3 H 1S 0.07167 0.63793 -0.21908 -0.37946 -0.26602 22 2S 0.10153 -0.51659 0.74094 1.28334 -0.82593 23 3PX 0.04627 -0.11771 0.10615 0.13030 0.00231 24 3PY 0.02672 -0.06796 0.00772 0.10615 0.00133 25 3PZ -0.00128 0.01125 0.04629 0.08017 -0.07246 26 4 H 1S 0.07167 0.63793 -0.21908 0.37946 -0.26602 27 2S 0.10153 -0.51659 0.74094 -1.28334 -0.82593 28 3PX -0.04627 0.11771 -0.10615 0.13030 -0.00231 29 3PY 0.02672 -0.06796 0.00772 -0.10615 0.00133 30 3PZ -0.00128 0.01125 0.04629 -0.08017 -0.07246 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.69634 1.69634 2.16840 2.40028 2.55625 1 1 N 1S 0.00000 0.00000 -0.07021 0.00000 0.00000 2 2S 0.00000 0.00000 -0.58529 0.00000 0.00000 3 2PX 0.02858 0.00000 0.00000 0.00000 -0.12068 4 2PY 0.00000 0.02858 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00612 0.00000 0.00000 6 3S 0.00000 0.00000 1.85030 0.00000 0.00000 7 3PX 0.13592 0.00000 0.00000 0.00000 0.73434 8 3PY 0.00000 0.13592 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.62238 0.00000 0.00000 10 4XX 0.00000 -0.33142 0.24856 0.00000 0.00000 11 4YY 0.00000 0.33142 0.24856 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.88362 0.00000 0.00000 13 4XY -0.38269 0.00000 0.00000 0.00000 -0.40511 14 4XZ 0.53106 0.00000 0.00000 0.00000 -0.16048 15 4YZ 0.00000 0.53106 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07512 -0.47625 0.00000 0.00000 17 2S 0.00000 -0.01674 -0.25591 0.00000 0.00000 18 3PX -0.26542 0.00000 0.00000 0.58819 -0.40316 19 3PY 0.00000 0.09328 -0.01036 0.00000 0.00000 20 3PZ 0.00000 0.28550 0.24506 0.00000 0.00000 21 3 H 1S 0.06506 0.03756 -0.47625 0.00000 0.44099 22 2S 0.01450 0.00837 -0.25591 0.00000 0.05962 23 3PX 0.00361 0.15532 0.00898 -0.29410 -0.43320 24 3PY 0.15532 -0.17574 0.00518 0.50939 -0.01734 25 3PZ -0.24725 -0.14275 0.24506 0.00000 0.35206 26 4 H 1S -0.06506 0.03756 -0.47625 0.00000 -0.44099 27 2S -0.01450 0.00837 -0.25591 0.00000 -0.05962 28 3PX 0.00361 -0.15532 -0.00898 -0.29410 -0.43320 29 3PY -0.15532 -0.17574 0.00518 -0.50939 0.01734 30 3PZ 0.24725 -0.14275 0.24506 0.00000 -0.35206 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.55625 2.72638 2.72638 3.10197 3.33750 1 1 N 1S 0.00000 0.00000 0.00000 0.00604 0.00000 2 2S 0.00000 0.00000 0.00000 -0.10453 0.00000 3 2PX 0.00000 0.20716 0.00000 0.00000 -0.01586 4 2PY -0.12068 0.00000 0.20716 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.13889 0.00000 6 3S 0.00000 0.00000 0.00000 0.29793 0.00000 7 3PX 0.00000 -0.03977 0.00000 0.00000 -0.40257 8 3PY 0.73434 0.00000 -0.03977 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.45832 0.00000 10 4XX -0.35083 0.00000 0.39177 -0.28769 0.00000 11 4YY 0.35083 0.00000 -0.39177 -0.28769 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76706 0.00000 13 4XY 0.00000 0.45238 0.00000 0.00000 -0.75613 14 4XZ 0.00000 0.63152 0.00000 0.00000 0.60477 15 4YZ -0.16048 0.00000 0.63152 0.00000 0.00000 16 2 H 1S -0.50921 0.00000 0.39560 -0.04397 0.00000 17 2S -0.06885 0.00000 -0.24633 -0.10796 0.00000 18 3PX 0.00000 -0.26545 0.00000 0.00000 0.80319 19 3PY -0.44321 0.00000 0.09818 0.30018 0.00000 20 3PZ -0.40653 0.00000 -0.56258 0.56638 0.00000 21 3 H 1S 0.25461 -0.34260 -0.19780 -0.04397 -0.01694 22 2S 0.03442 0.21333 0.12316 -0.10796 -0.17429 23 3PX -0.01734 0.00727 0.15746 -0.25996 0.08686 24 3PY -0.41317 0.15746 -0.17454 -0.15009 -0.41357 25 3PZ 0.20326 0.48721 0.28129 0.56638 0.33602 26 4 H 1S 0.25461 0.34260 -0.19780 -0.04397 0.01694 27 2S 0.03442 -0.21333 0.12316 -0.10796 0.17429 28 3PX 0.01734 0.00727 -0.15746 0.25996 0.08686 29 3PY -0.41317 -0.15746 -0.17454 -0.15009 0.41357 30 3PZ 0.20326 -0.48721 0.28129 0.56638 -0.33602 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.33750 3.63827 3.83413 3.83413 4.33644 1 1 N 1S 0.00000 -0.19747 0.00000 0.00000 -0.43376 2 2S 0.00000 0.84059 0.00000 0.00000 0.86313 3 2PX 0.00000 0.00000 -0.94627 0.00000 0.00000 4 2PY 0.01586 0.00000 0.00000 0.94627 0.00000 5 2PZ 0.00000 -0.42460 0.00000 0.00000 0.39749 6 3S 0.00000 1.93558 0.00000 0.00000 2.56459 7 3PX 0.00000 0.00000 -0.92680 0.00000 0.00000 8 3PY 0.40257 0.00000 0.00000 0.92680 0.00000 9 3PZ 0.00000 -0.34399 0.00000 0.00000 -0.17238 10 4XX 0.65483 -0.07520 0.00000 -0.88184 -1.80157 11 4YY -0.65483 -0.07520 0.00000 0.88184 -1.80157 12 4ZZ 0.00000 -0.74358 0.00000 0.00000 -1.31404 13 4XY 0.00000 0.00000 1.01826 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.82625 0.00000 0.00000 15 4YZ -0.60477 0.00000 0.00000 -0.82625 0.00000 16 2 H 1S -0.01956 -0.45686 0.00000 -1.11301 0.47908 17 2S -0.20125 -0.42728 0.00000 -0.60308 -0.39204 18 3PX 0.00000 0.00000 0.03112 0.00000 0.00000 19 3PY 0.15191 0.67925 0.00000 1.13264 -0.45772 20 3PZ 0.38800 -0.28560 0.00000 -0.43677 0.25005 21 3 H 1S 0.00978 -0.45686 -0.96389 0.55650 0.47908 22 2S 0.10063 -0.42728 -0.52228 0.30154 -0.39204 23 3PX 0.41357 -0.58825 -0.84170 0.50392 0.39640 24 3PY -0.56441 -0.33963 -0.50392 0.25982 0.22886 25 3PZ -0.19400 -0.28560 -0.37825 0.21839 0.25005 26 4 H 1S 0.00978 -0.45686 0.96389 0.55650 0.47908 27 2S 0.10063 -0.42728 0.52228 0.30154 -0.39204 28 3PX -0.41357 0.58825 -0.84170 -0.50392 -0.39640 29 3PY -0.56441 -0.33963 0.50392 0.25982 0.22886 30 3PZ -0.19400 -0.28560 0.37825 0.21839 0.25005 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06734 2 2S -0.13130 0.37577 3 2PX 0.00000 0.00000 0.43551 4 2PY 0.00000 0.00000 0.00000 0.43551 5 2PZ -0.04088 0.09430 0.00000 0.00000 0.62857 6 3S -0.20321 0.41864 0.00000 0.00000 0.24242 7 3PX 0.00000 0.00000 0.23867 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23867 0.00000 9 3PZ -0.04280 0.10602 0.00000 0.00000 0.53922 10 4XX -0.00659 0.00071 0.00000 -0.01540 0.00704 11 4YY -0.00659 0.00071 0.00000 0.01540 0.00704 12 4ZZ -0.00110 -0.01181 0.00000 0.00000 -0.02890 13 4XY 0.00000 0.00000 -0.01779 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02889 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02889 0.00000 16 2 H 1S -0.05008 0.10070 0.00000 0.26361 -0.09425 17 2S 0.00018 0.00005 0.00000 0.17043 -0.05837 18 3PX 0.00000 0.00000 0.01086 0.00000 0.00000 19 3PY 0.00735 -0.01349 0.00000 -0.01225 0.01099 20 3PZ -0.00416 0.00848 0.00000 0.00806 0.01467 21 3 H 1S -0.05008 0.10070 -0.22830 -0.13181 -0.09425 22 2S 0.00018 0.00005 -0.14760 -0.08522 -0.05837 23 3PX -0.00636 0.01168 -0.00648 -0.01001 -0.00951 24 3PY -0.00367 0.00674 -0.01001 0.00508 -0.00549 25 3PZ -0.00416 0.00848 -0.00698 -0.00403 0.01467 26 4 H 1S -0.05008 0.10070 0.22830 -0.13181 -0.09425 27 2S 0.00018 0.00005 0.14760 -0.08522 -0.05837 28 3PX 0.00636 -0.01168 -0.00648 0.01001 0.00951 29 3PY -0.00367 0.00674 0.01001 0.00508 -0.00549 30 3PZ -0.00416 0.00848 0.00698 -0.00403 0.01467 6 7 8 9 10 6 3S 0.49910 7 3PX 0.00000 0.13080 8 3PY 0.00000 0.00000 0.13080 9 3PZ 0.23450 0.00000 0.00000 0.46432 10 4XX 0.00252 0.00000 -0.00844 0.00601 0.00064 11 4YY 0.00252 0.00000 0.00844 0.00601 -0.00045 12 4ZZ -0.01890 0.00000 0.00000 -0.02531 -0.00030 13 4XY 0.00000 -0.00975 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01583 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01583 0.00000 0.00102 16 2 H 1S 0.08549 0.00000 0.14447 -0.07288 -0.01044 17 2S -0.01319 0.00000 0.09340 -0.04946 -0.00669 18 3PX 0.00000 0.00595 0.00000 0.00000 0.00000 19 3PY -0.01184 0.00000 -0.00672 0.00837 0.00056 20 3PZ 0.01232 0.00000 0.00442 0.01302 -0.00012 21 3 H 1S 0.08549 -0.12511 -0.07223 -0.07288 0.00355 22 2S -0.01319 -0.08089 -0.04670 -0.04946 0.00235 23 3PX 0.01026 -0.00355 -0.00548 -0.00725 0.00024 24 3PY 0.00592 -0.00548 0.00278 -0.00419 -0.00024 25 3PZ 0.01232 -0.00383 -0.00221 0.01302 0.00030 26 4 H 1S 0.08549 0.12511 -0.07223 -0.07288 0.00355 27 2S -0.01319 0.08089 -0.04670 -0.04946 0.00235 28 3PX -0.01026 -0.00355 0.00548 0.00725 -0.00024 29 3PY 0.00592 0.00548 0.00278 -0.00419 -0.00024 30 3PZ 0.01232 0.00383 -0.00221 0.01302 0.00030 11 12 13 14 15 11 4YY 0.00064 12 4ZZ -0.00030 0.00150 13 4XY 0.00000 0.00000 0.00073 14 4XZ 0.00000 0.00000 0.00118 0.00192 15 4YZ -0.00102 0.00000 0.00000 0.00000 0.00192 16 2 H 1S 0.00821 0.00200 0.00000 0.00000 -0.01749 17 2S 0.00537 0.00250 0.00000 0.00000 -0.01131 18 3PX 0.00000 0.00000 -0.00044 -0.00072 0.00000 19 3PY -0.00030 -0.00020 0.00000 0.00000 0.00081 20 3PZ 0.00045 -0.00080 0.00000 0.00000 -0.00053 21 3 H 1S -0.00578 0.00200 0.00932 0.01514 0.00874 22 2S -0.00367 0.00250 0.00603 0.00979 0.00565 23 3PX -0.00047 0.00017 0.00026 0.00043 0.00066 24 3PY 0.00012 0.00010 0.00041 0.00066 -0.00034 25 3PZ 0.00002 -0.00080 0.00029 0.00046 0.00027 26 4 H 1S -0.00578 0.00200 -0.00932 -0.01514 0.00874 27 2S -0.00367 0.00250 -0.00603 -0.00979 0.00565 28 3PX 0.00047 -0.00017 0.00026 0.00043 -0.00066 29 3PY 0.00012 0.00010 -0.00041 -0.00066 -0.00034 30 3PZ 0.00002 -0.00080 -0.00029 -0.00046 0.00027 16 17 18 19 20 16 2 H 1S 0.21030 17 2S 0.11472 0.07233 18 3PX 0.00000 0.00000 0.00027 19 3PY -0.01389 -0.00619 0.00000 0.00117 20 3PZ 0.00468 0.00195 0.00000 -0.00023 0.00060 21 3 H 1S -0.02905 -0.04003 -0.00569 -0.00277 -0.00264 22 2S -0.04003 -0.02771 -0.00368 0.00101 -0.00279 23 3PX -0.00045 -0.00271 -0.00016 -0.00044 -0.00018 24 3PY 0.00631 0.00268 -0.00025 -0.00056 0.00010 25 3PZ -0.00264 -0.00279 -0.00017 0.00011 0.00038 26 4 H 1S -0.02905 -0.04003 0.00569 -0.00277 -0.00264 27 2S -0.04003 -0.02771 0.00368 0.00101 -0.00279 28 3PX 0.00045 0.00271 -0.00016 0.00044 0.00018 29 3PY 0.00631 0.00268 0.00025 -0.00056 0.00010 30 3PZ -0.00264 -0.00279 0.00017 0.00011 0.00038 21 22 23 24 25 21 3 H 1S 0.21030 22 2S 0.11472 0.07233 23 3PX 0.01203 0.00536 0.00095 24 3PY 0.00695 0.00309 0.00039 0.00050 25 3PZ 0.00468 0.00195 0.00020 0.00012 0.00060 26 4 H 1S -0.02905 -0.04003 0.00524 -0.00355 -0.00264 27 2S -0.04003 -0.02771 0.00097 -0.00369 -0.00279 28 3PX -0.00524 -0.00097 -0.00076 -0.00009 0.00000 29 3PY -0.00355 -0.00369 0.00009 0.00004 -0.00020 30 3PZ -0.00264 -0.00279 0.00000 -0.00020 0.00038 26 27 28 29 30 26 4 H 1S 0.21030 27 2S 0.11472 0.07233 28 3PX -0.01203 -0.00536 0.00095 29 3PY 0.00695 0.00309 -0.00039 0.00050 30 3PZ 0.00468 0.00195 -0.00020 0.00012 0.00060 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06734 2 2S -0.02918 0.37577 3 2PX 0.00000 0.00000 0.43551 4 2PY 0.00000 0.00000 0.00000 0.43551 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62857 6 3S -0.03493 0.32466 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12394 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12394 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28001 10 4XX -0.00033 0.00045 0.00000 0.00000 0.00000 11 4YY -0.00033 0.00045 0.00000 0.00000 0.00000 12 4ZZ -0.00006 -0.00751 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 H 1S -0.00183 0.02719 0.00000 0.08233 0.01148 17 2S 0.00001 0.00002 0.00000 0.03093 0.00413 18 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 19 3PY -0.00039 0.00417 0.00000 0.00389 0.00203 20 3PZ -0.00009 0.00102 0.00000 0.00149 0.00124 21 3 H 1S -0.00183 0.02719 0.06175 0.02058 0.01148 22 2S 0.00001 0.00002 0.02320 0.00773 0.00413 23 3PX -0.00029 0.00313 0.00129 0.00205 0.00152 24 3PY -0.00010 0.00104 0.00205 0.00019 0.00051 25 3PZ -0.00009 0.00102 0.00112 0.00037 0.00124 26 4 H 1S -0.00183 0.02719 0.06175 0.02058 0.01148 27 2S 0.00001 0.00002 0.02320 0.00773 0.00413 28 3PX -0.00029 0.00313 0.00129 0.00205 0.00152 29 3PY -0.00010 0.00104 0.00205 0.00019 0.00051 30 3PZ -0.00009 0.00102 0.00112 0.00037 0.00124 6 7 8 9 10 6 3S 0.49910 7 3PX 0.00000 0.13080 8 3PY 0.00000 0.00000 0.13080 9 3PZ 0.00000 0.00000 0.00000 0.46432 10 4XX 0.00169 0.00000 0.00000 0.00000 0.00064 11 4YY 0.00169 0.00000 0.00000 0.00000 -0.00015 12 4ZZ -0.01267 0.00000 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03538 0.00000 0.07473 0.01470 -0.00156 17 2S -0.00937 0.00000 0.04653 0.00961 -0.00257 18 3PX 0.00000 0.00147 0.00000 0.00000 0.00000 19 3PY 0.00237 0.00000 0.00017 0.00089 -0.00008 20 3PZ 0.00096 0.00000 0.00047 0.00267 -0.00001 21 3 H 1S 0.03538 0.05605 0.01868 0.01470 0.00140 22 2S -0.00937 0.03489 0.01163 0.00961 0.00102 23 3PX 0.00177 -0.00015 0.00065 0.00067 0.00004 24 3PY 0.00059 0.00065 0.00050 0.00022 -0.00007 25 3PZ 0.00096 0.00035 0.00012 0.00267 0.00007 26 4 H 1S 0.03538 0.05605 0.01868 0.01470 0.00140 27 2S -0.00937 0.03489 0.01163 0.00961 0.00102 28 3PX 0.00177 -0.00015 0.00065 0.00067 0.00004 29 3PY 0.00059 0.00065 0.00050 0.00022 -0.00007 30 3PZ 0.00096 0.00035 0.00012 0.00267 0.00007 11 12 13 14 15 11 4YY 0.00064 12 4ZZ -0.00010 0.00150 13 4XY 0.00000 0.00000 0.00073 14 4XZ 0.00000 0.00000 0.00000 0.00192 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 16 2 H 1S 0.00390 0.00040 0.00000 0.00000 0.00384 17 2S 0.00241 0.00099 0.00000 0.00000 0.00049 18 3PX 0.00000 0.00000 -0.00015 0.00009 0.00000 19 3PY 0.00010 0.00005 0.00000 0.00000 0.00020 20 3PZ 0.00012 0.00005 0.00000 0.00000 -0.00010 21 3 H 1S -0.00134 0.00040 0.00228 0.00288 0.00096 22 2S -0.00147 0.00099 0.00029 0.00037 0.00012 23 3PX -0.00011 0.00003 0.00005 0.00007 0.00011 24 3PY -0.00001 0.00001 -0.00003 0.00011 0.00001 25 3PZ 0.00000 0.00005 0.00005 -0.00008 -0.00003 26 4 H 1S -0.00134 0.00040 0.00228 0.00288 0.00096 27 2S -0.00147 0.00099 0.00029 0.00037 0.00012 28 3PX -0.00011 0.00003 0.00005 0.00007 0.00011 29 3PY -0.00001 0.00001 -0.00003 0.00011 0.00001 30 3PZ 0.00000 0.00005 0.00005 -0.00008 -0.00003 16 17 18 19 20 16 2 H 1S 0.21030 17 2S 0.07552 0.07233 18 3PX 0.00000 0.00000 0.00027 19 3PY 0.00000 0.00000 0.00000 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00060 21 3 H 1S -0.00104 -0.00776 0.00012 0.00010 0.00000 22 2S -0.00776 -0.01308 0.00022 -0.00011 0.00000 23 3PX -0.00001 -0.00016 0.00000 0.00001 0.00000 24 3PY 0.00023 0.00028 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00104 -0.00776 0.00012 0.00010 0.00000 27 2S -0.00776 -0.01308 0.00022 -0.00011 0.00000 28 3PX -0.00001 -0.00016 0.00000 0.00001 0.00000 29 3PY 0.00023 0.00028 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21030 22 2S 0.07552 0.07233 23 3PX 0.00000 0.00000 0.00095 24 3PY 0.00000 0.00000 0.00000 0.00050 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00060 26 4 H 1S -0.00104 -0.00776 0.00022 0.00000 0.00000 27 2S -0.00776 -0.01308 0.00012 0.00000 0.00000 28 3PX 0.00022 0.00012 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21030 27 2S 0.07552 0.07233 28 3PX 0.00000 0.00000 0.00095 29 3PY 0.00000 0.00000 0.00000 0.00050 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00060 Gross orbital populations: 1 1 1 N 1S 1.99563 2 2S 0.76184 3 2PX 0.73995 4 2PY 0.73995 5 2PZ 0.96523 6 3S 0.86756 7 3PX 0.43977 8 3PY 0.43977 9 3PZ 0.82794 10 4XX 0.00288 11 4YY 0.00288 12 4ZZ -0.01449 13 4XY 0.00584 14 4XZ 0.00871 15 4YZ 0.00871 16 2 H 1S 0.51923 17 2S 0.18958 18 3PX 0.00408 19 3PY 0.01461 20 3PZ 0.00843 21 3 H 1S 0.51923 22 2S 0.18958 23 3PX 0.01198 24 3PY 0.00672 25 3PZ 0.00843 26 4 H 1S 0.51923 27 2S 0.18958 28 3PX 0.01198 29 3PY 0.00672 30 3PZ 0.00843 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718021 0.358057 0.358057 0.358057 2 H 0.358057 0.435709 -0.028915 -0.028915 3 H 0.358057 -0.028915 0.435709 -0.028915 4 H 0.358057 -0.028915 -0.028915 0.435709 Mulliken atomic charges: 1 1 N -0.792192 2 H 0.264064 3 H 0.264064 4 H 0.264064 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 25.8253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8387 Tot= 1.8387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0277 YY= -6.0277 ZZ= -8.8216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9313 YY= 0.9313 ZZ= -1.8626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8784 ZZZ= -1.6865 XYY= 0.0000 XXY= -0.8784 XXZ= -0.9152 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9152 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1456 YYYY= -9.1456 ZZZZ= -9.5473 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3250 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0485 XXZZ= -3.1913 YYZZ= -3.1913 XXYZ= 0.3250 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208772266508D+01 E-N=-1.559875004694D+02 KE= 5.610817809292D+01 Symmetry A' KE= 5.350390709738D+01 Symmetry A" KE= 2.604270995539D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.533772 22.080803 2 (A1)--O -1.139598 1.786626 3 (E)--O -0.625941 1.302135 4 (E)--O -0.625941 1.302135 5 (A1)--O -0.418355 1.582388 6 (A1)--V 0.224329 0.881421 7 (E)--V 0.325873 0.857385 8 (E)--V 0.325873 0.857385 9 (E)--V 0.894472 1.657681 10 (E)--V 0.894472 1.657681 11 (A1)--V 0.963195 2.679212 12 (A1)--V 1.159324 2.629294 13 (E)--V 1.165151 3.008692 14 (E)--V 1.165151 3.008692 15 (A1)--V 1.345509 2.043952 16 (E)--V 1.696336 2.424487 17 (E)--V 1.696336 2.424487 18 (A1)--V 2.168398 2.921018 19 (A2)--V 2.400281 2.928684 20 (E)--V 2.556251 3.213277 21 (E)--V 2.556251 3.213277 22 (E)--V 2.726380 3.491126 23 (E)--V 2.726380 3.491126 24 (A1)--V 3.101965 3.721454 25 (E)--V 3.337495 3.980513 26 (E)--V 3.337495 3.980513 27 (A1)--V 3.638267 5.898071 28 (E)--V 3.834128 5.563829 29 (E)--V 3.834128 5.563829 30 (A1)--V 4.336441 8.862567 Total kinetic energy from orbitals= 5.610817809292D+01 ******************************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: NH3 MO Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -15.38448 2 N 1 S Val( 2S) 1.50271 -0.72160 3 N 1 S Ryd( 3S) 0.00018 1.62468 4 N 1 S Ryd( 4S) 0.00000 3.94288 5 N 1 px Val( 2p) 1.37600 -0.18637 6 N 1 px Ryd( 3p) 0.00148 1.01976 7 N 1 py Val( 2p) 1.37600 -0.18637 8 N 1 py Ryd( 3p) 0.00148 1.01976 9 N 1 pz Val( 2p) 1.86314 -0.35080 10 N 1 pz Ryd( 3p) 0.00464 0.98152 11 N 1 dxy Ryd( 3d) 0.00044 2.80491 12 N 1 dxz Ryd( 3d) 0.00180 2.59565 13 N 1 dyz Ryd( 3d) 0.00180 2.59565 14 N 1 dx2y2 Ryd( 3d) 0.00044 2.80491 15 N 1 dz2 Ryd( 3d) 0.00131 2.43340 16 H 2 S Val( 1S) 0.62078 0.28640 17 H 2 S Ryd( 2S) 0.00044 0.71860 18 H 2 px Ryd( 2p) 0.00022 2.64740 19 H 2 py Ryd( 2p) 0.00091 3.32425 20 H 2 pz Ryd( 2p) 0.00057 2.71429 21 H 3 S Val( 1S) 0.62078 0.28640 22 H 3 S Ryd( 2S) 0.00044 0.71860 23 H 3 px Ryd( 2p) 0.00074 3.15504 24 H 3 py Ryd( 2p) 0.00040 2.81661 25 H 3 pz Ryd( 2p) 0.00057 2.71429 26 H 4 S Val( 1S) 0.62078 0.28640 27 H 4 S Ryd( 2S) 0.00044 0.71860 28 H 4 px Ryd( 2p) 0.00074 3.15504 29 H 4 py Ryd( 2p) 0.00040 2.81661 30 H 4 pz Ryd( 2p) 0.00057 2.71429 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13121 1.99981 6.11785 0.01356 8.13121 H 2 0.37707 0.00000 0.62078 0.00214 0.62293 H 3 0.37707 0.00000 0.62078 0.00214 0.62293 H 4 0.37707 0.00000 0.62078 0.00214 0.62293 ======================================================================= * Total * 0.00000 1.99981 7.98020 0.01999 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9905% of 2) Valence 7.98020 ( 99.7525% of 8) Natural Minimal Basis 9.98001 ( 99.8001% of 10) Natural Rydberg Basis 0.01999 ( 0.1999% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.62)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99641 0.00359 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.990% of 2) Valence Lewis 7.99661 ( 99.958% of 8) ================== ============================ Total Lewis 9.99641 ( 99.964% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00357 ( 0.036% of 10) ================== ============================ Total non-Lewis 0.00359 ( 0.036% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99945) BD ( 1) N 1 - H 2 ( 68.90%) 0.8301* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) 0.0001 0.5139 0.0035 0.0000 0.0000 0.0000 0.8154 0.0267 -0.2630 0.0052 0.0000 0.0000 -0.0295 -0.0146 -0.0008 ( 31.10%) 0.5576* H 2 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0001 0.0000 -0.0379 0.0101 2. (1.99945) BD ( 1) N 1 - H 3 ( 68.90%) 0.8301* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) 0.0001 0.5139 0.0035 0.0000 -0.7062 -0.0231 -0.4077 -0.0134 -0.2630 0.0052 0.0126 0.0255 0.0147 0.0073 -0.0008 ( 31.10%) 0.5576* H 3 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0001 0.0328 0.0190 0.0101 3. (1.99945) BD ( 1) N 1 - H 4 ( 68.90%) 0.8301* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) 0.0001 0.5139 0.0035 0.0000 0.7062 0.0231 -0.4077 -0.0134 -0.2630 0.0052 -0.0126 -0.0255 0.0147 0.0073 -0.0008 ( 31.10%) 0.5576* H 4 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0001 -0.0328 0.0190 0.0101 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99826) LP ( 1) N 1 s( 20.74%)p 3.82( 79.19%)d 0.00( 0.07%) 0.0001 0.4553 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.8886 -0.0476 0.0000 0.0000 0.0000 0.0000 -0.0256 6. (0.00000) RY*( 1) N 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.02%)p99.99( 99.98%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 2.93( 0.05%)d99.99( 99.93%) 16. (0.00061) RY*( 1) H 2 s( 33.96%)p 1.94( 66.04%) 0.0021 0.5828 0.0000 -0.1553 -0.7977 17. (0.00035) RY*( 2) H 2 s( 65.45%)p 0.53( 34.55%) -0.0053 0.8090 0.0000 0.0182 0.5875 18. (0.00022) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00001) RY*( 4) H 2 s( 0.74%)p99.99( 99.26%) 20. (0.00061) RY*( 1) H 3 s( 33.96%)p 1.94( 66.04%) 0.0021 0.5828 0.1345 0.0777 -0.7977 21. (0.00035) RY*( 2) H 3 s( 65.45%)p 0.53( 34.55%) -0.0053 0.8090 -0.0158 -0.0091 0.5875 22. (0.00022) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00001) RY*( 4) H 3 s( 0.74%)p99.99( 99.26%) 24. (0.00061) RY*( 1) H 4 s( 33.96%)p 1.94( 66.04%) 0.0021 0.5828 -0.1345 0.0777 -0.7977 25. (0.00035) RY*( 2) H 4 s( 65.45%)p 0.53( 34.55%) -0.0053 0.8090 0.0158 -0.0091 0.5875 26. (0.00022) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00001) RY*( 4) H 4 s( 0.74%)p99.99( 99.26%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.10%) 0.5576* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) ( 68.90%) -0.8301* H 2 s( 99.85%)p 0.00( 0.15%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.10%) 0.5576* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) ( 68.90%) -0.8301* H 3 s( 99.85%)p 0.00( 0.15%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.10%) 0.5576* N 1 s( 26.41%)p 2.78( 73.48%)d 0.00( 0.11%) ( 68.90%) -0.8301* H 4 s( 99.85%)p 0.00( 0.15%) 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 ======================================================================================== 1. BD ( 1) N 1 - H 2 111.3 90.0 107.0 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 111.3 210.0 107.0 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 111.3 330.0 107.0 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.00 2.48 0.044 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.00 2.48 0.044 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.00 2.48 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99945 -0.82283 2. BD ( 1) N 1 - H 3 1.99945 -0.82283 3. BD ( 1) N 1 - H 4 1.99945 -0.82283 4. CR ( 1) N 1 1.99981 -15.38421 5. LP ( 1) N 1 1.99826 -0.48521 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.62441 7. RY*( 2) N 1 0.00000 3.94288 8. RY*( 3) N 1 0.00000 1.01527 9. RY*( 4) N 1 0.00000 1.01527 10. RY*( 5) N 1 0.00000 0.98515 11. RY*( 6) N 1 0.00000 2.80077 12. RY*( 7) N 1 0.00000 2.59128 13. RY*( 8) N 1 0.00000 2.59087 14. RY*( 9) N 1 0.00000 2.80118 15. RY*( 10) N 1 0.00000 2.43422 16. RY*( 1) H 2 0.00061 1.99877 17. RY*( 2) H 2 0.00035 1.35772 18. RY*( 3) H 2 0.00022 2.64740 19. RY*( 4) H 2 0.00001 3.38602 20. RY*( 1) H 3 0.00061 1.99877 21. RY*( 2) H 3 0.00035 1.35772 22. RY*( 3) H 3 0.00022 2.64740 23. RY*( 4) H 3 0.00001 3.38602 24. RY*( 1) H 4 0.00061 1.99877 25. RY*( 2) H 4 0.00035 1.35772 26. RY*( 3) H 4 0.00022 2.64740 27. RY*( 4) H 4 0.00001 3.38602 28. BD*( 1) N 1 - H 2 0.00000 0.81105 29. BD*( 1) N 1 - H 3 0.00000 0.81105 30. BD*( 1) N 1 - H 4 0.00000 0.81105 ------------------------------- Total Lewis 9.99641 ( 99.9641%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00357 ( 0.0357%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP89|SP|RHF|6-31G(d,p)|H3N1|XT810|12-Oct-2012|0||# hf/6 -31g(d,p) pop=(nbo,full) geom=connectivity||NH3 MO||0,1|N,0,0.,0.,0.10 910088|H,0,0.,0.93231154,-0.25456871|H,0,-0.80740548,-0.46615577,-0.25 456871|H,0,0.80740548,-0.46615577,-0.25456871||Version=EM64W-G09RevC.0 1|State=1-A1|HF=-56.1955446|RMSD=2.437e-009|Dipole=0.,0.,-0.7233827|Qu adrupole=0.6923914,0.6923914,-1.3847829,0.,0.,0.|PG=C03V [C3(N1),3SGV( H1)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 12 16:08:16 2012.