Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4952. 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 02-May-2018 ****************************************** %chk=H:\yr2 labs\Summer term computational\NH3 run 2\NH3_Freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; --------------------- NH3 Frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11915 H 0. 0.93721 -0.27801 H -0.81165 -0.4686 -0.27801 H 0.81165 -0.4686 -0.27801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.119148 2 1 0 0.000000 0.937207 -0.278012 3 1 0 -0.811645 -0.468603 -0.278012 4 1 0 0.811645 -0.468603 -0.278012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017887 0.000000 3 H 1.017886 1.623290 0.000000 4 H 1.017886 1.623290 1.623290 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119148 2 1 0 0.000000 0.937207 -0.278012 3 1 0 -0.811645 -0.468603 -0.278012 4 1 0 0.811645 -0.468603 -0.278012 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8132318 293.8132318 190.3004624 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8954186223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=990040. 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) = -56.5577685391 A.U. after 10 cycles NFock= 10 Conv=0.86D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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 canonical form, NReq=967966. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.72D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.19D-03 1.98D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 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 (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30564 -0.84466 -0.45034 -0.45034 -0.25313 Alpha virt. eigenvalues -- 0.07988 0.16926 0.16926 0.67854 0.67854 Alpha virt. eigenvalues -- 0.71438 0.87561 0.87561 0.88551 1.13360 Alpha virt. eigenvalues -- 1.41884 1.41884 1.83082 2.09373 2.24212 Alpha virt. eigenvalues -- 2.24212 2.34675 2.34675 2.79231 2.95100 Alpha virt. eigenvalues -- 2.95100 3.19886 3.42899 3.42899 3.90478 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30564 -0.84466 -0.45034 -0.45034 -0.25313 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07649 2 2S 0.03460 0.41531 0.00000 0.00000 0.16181 3 2PX 0.00000 0.00000 0.47879 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47879 0.00000 5 2PZ -0.00146 -0.10797 0.00000 0.00000 0.55319 6 3S 0.00386 0.41232 0.00000 0.00000 0.35230 7 3PX 0.00000 0.00000 0.23041 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23041 0.00000 9 3PZ 0.00028 -0.04820 0.00000 0.00000 0.45272 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00276 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00276 12 4ZZ -0.00810 -0.01071 0.00000 0.00000 -0.03759 13 4XY 0.00000 0.00000 -0.01361 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02981 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02981 0.00000 16 2 H 1S 0.00011 0.14704 0.00000 0.28243 -0.06575 17 2S -0.00042 0.02021 0.00000 0.20973 -0.06987 18 3PX 0.00000 0.00000 0.01310 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00521 0.00000 0.00687 0.01564 21 3 H 1S 0.00011 0.14704 -0.24459 -0.14121 -0.06575 22 2S -0.00042 0.02021 -0.18163 -0.10486 -0.06987 23 3PX -0.00021 0.01588 -0.00204 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00521 -0.00595 -0.00344 0.01564 26 4 H 1S 0.00011 0.14704 0.24459 -0.14121 -0.06575 27 2S -0.00042 0.02021 0.18163 -0.10486 -0.06987 28 3PX 0.00021 -0.01588 -0.00204 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00521 0.00595 -0.00344 0.01564 6 7 8 9 10 V V V V V Eigenvalues -- 0.07988 0.16926 0.16926 0.67854 0.67854 1 1 N 1S -0.12780 0.00000 0.00000 0.00000 0.00000 2 2S 0.16743 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41593 0.00000 -0.34642 0.00000 4 2PY 0.00000 0.00000 -0.41593 0.00000 -0.34642 5 2PZ -0.19593 0.00000 0.00000 0.00000 0.00000 6 3S 1.81088 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.00000 1.00250 0.00000 1.08820 0.00000 8 3PY -0.00001 0.00000 -1.00250 0.00000 1.08820 9 3PZ -0.47348 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00622 0.00000 0.11802 11 4YY -0.04056 0.00000 0.00622 0.00000 -0.11802 12 4ZZ -0.03142 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13628 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08624 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08624 16 2 H 1S -0.05315 0.00000 0.10307 0.00000 -0.77126 17 2S -0.91778 0.00000 1.63221 0.00000 0.14999 18 3PX 0.00000 0.00806 0.00000 0.05414 0.00000 19 3PY -0.00815 0.00000 0.00013 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00538 0.00000 0.01596 21 3 H 1S -0.05315 0.08926 -0.05154 0.66793 0.38563 22 2S -0.91780 1.41353 -0.81610 -0.12989 -0.07499 23 3PX 0.00706 0.00191 0.00355 0.01978 -0.01984 24 3PY 0.00408 -0.00355 -0.00601 -0.01984 0.04269 25 3PZ 0.00265 -0.00466 0.00269 -0.01382 -0.00798 26 4 H 1S -0.05315 -0.08926 -0.05154 -0.66793 0.38563 27 2S -0.91780 -1.41353 -0.81610 0.12989 -0.07499 28 3PX -0.00706 0.00191 -0.00355 0.01978 0.01984 29 3PY 0.00408 0.00355 -0.00601 0.01984 0.04269 30 3PZ 0.00265 0.00466 0.00269 0.01382 -0.00798 11 12 13 14 15 V V V V V Eigenvalues -- 0.71438 0.87561 0.87561 0.88551 1.13360 1 1 N 1S 0.01152 0.00000 0.00000 0.06793 -0.07917 2 2S -0.12796 -0.00003 0.00000 -0.67686 -1.49932 3 2PX 0.00000 0.00000 -0.88741 0.00000 0.00000 4 2PY 0.00000 0.88741 0.00000 -0.00003 0.00000 5 2PZ -0.96693 0.00000 0.00000 0.07968 0.15959 6 3S -0.16737 0.00004 0.00000 1.06530 3.95032 7 3PX 0.00000 0.00000 1.54927 0.00000 0.00000 8 3PY 0.00000 -1.54927 0.00000 0.00006 0.00000 9 3PZ 1.13527 0.00000 0.00000 0.05504 -0.74684 10 4XX -0.08152 0.14615 0.00000 0.05927 -0.37774 11 4YY -0.08152 -0.14615 0.00000 0.05928 -0.37774 12 4ZZ -0.04334 -0.00001 0.00000 -0.21487 -0.04280 13 4XY 0.00000 0.00000 -0.16876 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12869 0.00000 0.00000 15 4YZ 0.00000 0.12868 0.00000 -0.00001 0.00000 16 2 H 1S 0.00355 -0.46189 0.00000 0.64647 -0.30241 17 2S 0.20521 1.58494 0.00000 -0.58588 -0.78019 18 3PX 0.00000 0.00000 -0.03638 0.00000 0.00000 19 3PY -0.05277 -0.14799 0.00000 0.11198 -0.01866 20 3PZ 0.00866 0.07695 0.00000 0.01078 -0.08691 21 3 H 1S 0.00355 0.23098 -0.40003 0.64645 -0.30241 22 2S 0.20520 -0.79251 1.37261 -0.58579 -0.78019 23 3PX 0.04570 -0.07984 0.10190 -0.09697 0.01616 24 3PY 0.02639 -0.00972 0.07983 -0.05599 0.00933 25 3PZ 0.00866 -0.03848 0.06664 0.01079 -0.08691 26 4 H 1S 0.00355 0.23098 0.40003 0.64645 -0.30241 27 2S 0.20520 -0.79250 -1.37262 -0.58579 -0.78019 28 3PX -0.04570 0.07984 0.10190 0.09697 -0.01616 29 3PY 0.02639 -0.00972 -0.07983 -0.05599 0.00933 30 3PZ 0.00866 -0.03848 -0.06664 0.01079 -0.08691 16 17 18 19 20 V V V V V Eigenvalues -- 1.41884 1.41884 1.83082 2.09373 2.24212 1 1 N 1S 0.00000 0.00000 -0.06528 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65031 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 -0.15872 4 2PY 0.00000 0.01933 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01933 0.00000 0.00000 6 3S 0.00000 0.00000 1.92917 0.00000 0.00000 7 3PX 0.15548 0.00000 0.00000 0.00000 0.69228 8 3PY 0.00000 0.15548 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68176 0.00000 0.00000 10 4XX 0.00000 -0.35758 0.25691 0.00000 0.00000 11 4YY 0.00000 0.35758 0.25691 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87797 0.00000 0.00000 13 4XY -0.41289 0.00000 0.00000 0.00000 -0.44906 14 4XZ 0.51801 0.00000 0.00000 0.00000 -0.22611 15 4YZ 0.00000 0.51801 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07437 -0.47178 0.00000 0.00000 17 2S 0.00000 -0.02771 -0.28004 0.00000 0.00000 18 3PX -0.27491 0.00000 0.00000 0.58770 -0.34594 19 3PY 0.00000 0.10262 0.00644 0.00000 0.00000 20 3PZ 0.00000 0.26991 0.22805 0.00000 0.00000 21 3 H 1S 0.06441 0.03719 -0.47178 0.00000 0.45318 22 2S 0.02399 0.01385 -0.28004 0.00000 0.00486 23 3PX 0.00824 0.16347 -0.00558 -0.29385 -0.44008 24 3PY 0.16347 -0.18052 -0.00322 0.50896 -0.05436 25 3PZ -0.23375 -0.13496 0.22805 0.00000 0.30732 26 4 H 1S -0.06441 0.03719 -0.47178 0.00000 -0.45318 27 2S -0.02399 0.01385 -0.28004 0.00000 -0.00486 28 3PX 0.00824 -0.16347 0.00558 -0.29385 -0.44008 29 3PY -0.16347 -0.18052 -0.00322 -0.50896 0.05436 30 3PZ 0.23375 -0.13496 0.22805 0.00000 -0.30732 21 22 23 24 25 V V V V V Eigenvalues -- 2.24212 2.34675 2.34675 2.79231 2.95100 1 1 N 1S 0.00000 0.00000 0.00000 0.00260 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15487 0.00000 3 2PX 0.00000 0.17578 0.00000 0.00000 0.03612 4 2PY -0.15872 0.00000 0.17578 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10017 0.00000 6 3S 0.00000 0.00000 0.00000 0.40888 0.00000 7 3PX 0.00000 0.06135 0.00000 0.00000 -0.37342 8 3PY 0.69228 0.00000 0.06135 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50845 0.00000 10 4XX -0.38890 0.00000 0.34872 -0.29361 0.00000 11 4YY 0.38890 0.00000 -0.34872 -0.29361 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76657 0.00000 13 4XY 0.00000 0.40267 0.00000 0.00000 -0.75875 14 4XZ 0.00000 0.58984 0.00000 0.00000 0.56670 15 4YZ -0.22611 0.00000 0.58985 0.00000 0.00000 16 2 H 1S -0.52328 0.00000 0.34210 -0.07321 0.00000 17 2S -0.00562 0.00000 -0.27318 -0.12519 0.00000 18 3PX 0.00000 -0.30564 0.00000 0.00000 0.79292 19 3PY -0.47146 0.00000 0.03899 0.30779 0.00000 20 3PZ -0.35486 0.00000 -0.58815 0.56268 0.00000 21 3 H 1S 0.26164 -0.29627 -0.17105 -0.07321 -0.00729 22 2S 0.00281 0.23658 0.13659 -0.12519 -0.13494 23 3PX -0.05435 -0.04717 0.14923 -0.26655 0.12238 24 3PY -0.37732 0.14923 -0.21948 -0.15389 -0.38714 25 3PZ 0.17743 0.50936 0.29408 0.56268 0.33507 26 4 H 1S 0.26164 0.29627 -0.17105 -0.07321 0.00729 27 2S 0.00281 -0.23658 0.13659 -0.12519 0.13494 28 3PX 0.05435 -0.04717 -0.14923 0.26655 0.12238 29 3PY -0.37732 -0.14923 -0.21948 -0.15389 0.38714 30 3PZ 0.17743 -0.50936 0.29408 0.56268 -0.33507 26 27 28 29 30 V V V V V Eigenvalues -- 2.95100 3.19886 3.42899 3.42899 3.90478 1 1 N 1S 0.00000 -0.20405 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72623 0.00000 0.00000 0.89652 3 2PX 0.00000 0.00000 0.00000 0.84093 0.00000 4 2PY -0.03612 0.00000 0.84093 0.00000 0.00000 5 2PZ 0.00000 -0.41172 0.00000 0.00000 0.39008 6 3S 0.00000 2.02315 0.00000 0.00000 2.56979 7 3PX 0.00000 0.00000 0.00000 0.98045 0.00000 8 3PY 0.37342 0.00000 0.98045 0.00000 0.00000 9 3PZ 0.00000 -0.40192 0.00000 0.00000 -0.18334 10 4XX 0.65709 -0.11241 -0.82306 0.00000 -1.76489 11 4YY -0.65709 -0.11241 0.82306 0.00000 -1.76489 12 4ZZ 0.00000 -0.70020 0.00000 0.00000 -1.34677 13 4XY 0.00000 0.00000 0.00000 -0.95038 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.88929 0.00000 15 4YZ -0.56670 0.00000 -0.88929 0.00000 0.00000 16 2 H 1S -0.00842 -0.41683 -1.04168 0.00000 0.42470 17 2S -0.15581 -0.45540 -0.64733 0.00000 -0.38185 18 3PX 0.00000 0.00000 0.00000 -0.08396 0.00000 19 3PY 0.10113 0.66575 1.10923 0.00000 -0.43652 20 3PZ 0.38691 -0.28782 -0.46396 0.00000 0.25284 21 3 H 1S 0.00421 -0.41684 0.52084 0.90212 0.42470 22 2S 0.07791 -0.45540 0.32366 0.56060 -0.38185 23 3PX 0.38714 -0.57656 0.51666 0.81093 0.37804 24 3PY -0.56941 -0.33287 0.21434 0.51666 0.21826 25 3PZ -0.19345 -0.28782 0.23198 0.40180 0.25284 26 4 H 1S 0.00421 -0.41684 0.52084 -0.90212 0.42470 27 2S 0.07791 -0.45540 0.32366 -0.56060 -0.38185 28 3PX -0.38714 0.57656 -0.51666 0.81093 -0.37804 29 3PY -0.56941 -0.33287 0.21434 -0.51666 0.21826 30 3PZ -0.19345 -0.28782 0.23198 -0.40180 0.25284 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.12240 0.39973 3 2PX 0.00000 0.00000 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ -0.04427 0.08924 0.00000 0.00000 0.63535 6 3S -0.21139 0.45676 0.00000 0.00000 0.30072 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 9 3PZ -0.04940 0.10649 0.00000 0.00000 0.51128 10 4XX -0.01306 -0.00618 0.00000 -0.01128 0.00477 11 4YY -0.01306 -0.00618 0.00000 0.01128 0.00477 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 -0.03925 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02854 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02854 0.00000 16 2 H 1S -0.04862 0.10086 0.00000 0.27045 -0.10450 17 2S 0.00177 -0.00586 0.00000 0.20083 -0.08167 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01385 0.00000 -0.00678 0.00862 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01618 21 3 H 1S -0.04862 0.10086 -0.23421 -0.13522 -0.10450 22 2S 0.00177 -0.00586 -0.17392 -0.10042 -0.08167 23 3PX -0.00621 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01618 26 4 H 1S -0.04862 0.10086 0.23421 -0.13522 -0.10450 27 2S 0.00177 -0.00586 0.17392 -0.10042 -0.08167 28 3PX 0.00621 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01618 6 7 8 9 10 6 3S 0.58827 7 3PX 0.00000 0.10618 8 3PY 0.00000 0.00000 0.10618 9 3PZ 0.27923 0.00000 0.00000 0.41455 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03538 0.00000 0.00000 -0.03301 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07493 0.00000 0.13015 -0.07371 -0.00933 17 2S -0.03257 0.00000 0.09665 -0.06521 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01532 0.00000 0.00317 0.01366 -0.00016 21 3 H 1S 0.07493 -0.11271 -0.06508 -0.07371 0.00066 22 2S -0.03257 -0.08370 -0.04832 -0.06521 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01366 0.00009 26 4 H 1S 0.07493 0.11271 -0.06508 -0.07371 0.00066 27 2S -0.03257 0.08370 -0.04832 -0.06521 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01366 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00179 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01250 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00179 0.00666 0.01458 0.00842 22 2S -0.00317 0.00483 0.00494 0.01083 0.00625 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00179 -0.00666 -0.01458 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00625 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13360 0.09855 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02788 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03340 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02788 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03340 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13360 0.09855 23 3PX 0.00862 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02788 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03340 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13360 0.09855 28 3PX -0.00862 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06298 2 2S -0.02720 0.39973 3 2PX 0.00000 0.00000 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63535 6 3S -0.03633 0.35422 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26551 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 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 -0.00165 0.02605 0.00000 0.08077 0.01323 17 2S 0.00014 -0.00248 0.00000 0.03603 0.00621 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02605 0.06058 0.02019 0.01323 22 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00165 0.02605 0.06058 0.02019 0.01323 27 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58827 7 3PX 0.00000 0.10618 8 3PY 0.00000 0.00000 0.10618 9 3PZ 0.00000 0.00000 0.00000 0.41455 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02371 0.00000 0.00000 0.00000 0.00003 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 0.03039 0.00000 0.06632 0.01592 -0.00134 17 2S -0.02289 0.00000 0.04785 0.01368 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03039 0.04974 0.01658 0.01592 0.00025 22 2S -0.02289 0.03589 0.01196 0.01368 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03039 0.04974 0.01658 0.01592 0.00025 27 2S -0.02289 0.03589 0.01196 0.01368 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00182 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08795 0.09855 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 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 0.21142 22 2S 0.08795 0.09855 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 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 0.21142 27 2S 0.08795 0.09855 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79163 3 2PX 0.75598 4 2PY 0.75598 5 2PZ 0.96733 6 3S 0.90978 7 3PX 0.39487 8 3PY 0.39487 9 3PZ 0.77865 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51682 17 2S 0.21964 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51682 22 2S 0.21964 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51682 27 2S 0.21964 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702993 0.338039 0.338039 0.338039 2 H 0.338039 0.487660 -0.032368 -0.032368 3 H 0.338039 -0.032368 0.487660 -0.032368 4 H 0.338039 -0.032368 -0.032368 0.487660 Mulliken charges: 1 1 N -0.717109 2 H 0.239036 3 H 0.239036 4 H 0.239036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391390 2 H 0.130463 3 H 0.130463 4 H 0.130463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8457 Tot= 1.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1583 YY= -6.1583 ZZ= -8.7229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8549 YY= 0.8549 ZZ= -1.7098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7691 ZZZ= -1.6135 XYY= 0.0000 XXY= -0.7691 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7143 YYYY= -9.7143 ZZZZ= -9.7111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3114 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2732 YYZZ= -3.2732 XXYZ= 0.3114 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189541862232D+01 E-N=-1.556706173579D+02 KE= 5.604612088695D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305638 21.960781 2 O -0.844658 1.812640 3 O -0.450338 1.310174 4 O -0.450337 1.310175 5 O -0.253127 1.629290 6 V 0.079883 1.024125 7 V 0.169265 1.054927 8 V 0.169265 1.054927 9 V 0.678537 1.653235 10 V 0.678538 1.653235 11 V 0.714381 2.707958 12 V 0.875612 2.900686 13 V 0.875612 2.900686 14 V 0.885507 2.591945 15 V 1.133603 2.047986 16 V 1.418838 2.413286 17 V 1.418839 2.413285 18 V 1.830819 2.870173 19 V 2.093727 2.922599 20 V 2.242123 3.247871 21 V 2.242123 3.247869 22 V 2.346754 3.393361 23 V 2.346754 3.393363 24 V 2.792306 3.726504 25 V 2.951001 3.924845 26 V 2.951001 3.924845 27 V 3.198859 5.752772 28 V 3.428991 5.352549 29 V 3.428991 5.352549 30 V 3.904778 8.820698 Total kinetic energy from orbitals= 5.604612088695D+01 Exact polarizability: 9.825 0.000 9.825 0.000 0.000 6.064 Approx polarizability: 11.920 0.000 11.920 0.000 0.000 7.112 ******************************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 Frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16804 2 N 1 S Val( 2S) 1.53284 -0.57726 3 N 1 S Ryd( 3S) 0.00043 1.20828 4 N 1 S Ryd( 4S) 0.00000 3.73010 5 N 1 px Val( 2p) 1.37253 -0.16295 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37253 -0.16295 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.83316 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73495 11 N 1 dxy Ryd( 3d) 0.00016 2.41159 12 N 1 dxz Ryd( 3d) 0.00163 2.29408 13 N 1 dyz Ryd( 3d) 0.00163 2.29408 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41159 15 N 1 dz2 Ryd( 3d) 0.00193 2.07998 16 H 2 S Val( 1S) 0.62249 0.13607 17 H 2 S Ryd( 2S) 0.00093 0.57854 18 H 2 px Ryd( 2p) 0.00034 2.31994 19 H 2 py Ryd( 2p) 0.00053 2.93363 20 H 2 pz Ryd( 2p) 0.00066 2.40550 21 H 3 S Val( 1S) 0.62249 0.13607 22 H 3 S Ryd( 2S) 0.00093 0.57853 23 H 3 px Ryd( 2p) 0.00048 2.78021 24 H 3 py Ryd( 2p) 0.00039 2.47336 25 H 3 pz Ryd( 2p) 0.00066 2.40550 26 H 4 S Val( 1S) 0.62249 0.13607 27 H 4 S Ryd( 2S) 0.00093 0.57853 28 H 4 px Ryd( 2p) 0.00048 2.78021 29 H 4 py Ryd( 2p) 0.00039 2.47336 30 H 4 pz Ryd( 2p) 0.00066 2.40550 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12517 1.99982 6.11107 0.01429 8.12517 H 2 0.37506 0.00000 0.62249 0.00246 0.62494 H 3 0.37506 0.00000 0.62249 0.00246 0.62494 H 4 0.37506 0.00000 0.62249 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2908 0.0051 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2908 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2908 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 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. (1.99721) LP ( 1) N 1 s( 25.35%)p 2.94( 74.55%)d 0.00( 0.10%) 0.0001 0.5033 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8620 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)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( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.72%)p 0.38( 27.28%) 0.0038 0.8528 0.0000 0.0018 -0.5223 17. (0.00045) RY*( 2) H 2 s( 26.64%)p 2.75( 73.36%) -0.0017 0.5161 0.0000 0.1500 0.8433 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 20. (0.00112) RY*( 1) H 3 s( 72.72%)p 0.38( 27.28%) 0.0038 0.8528 -0.0015 -0.0009 -0.5223 21. (0.00045) RY*( 2) H 3 s( 26.64%)p 2.75( 73.36%) -0.0017 0.5161 -0.1299 -0.0750 0.8433 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 24. (0.00112) RY*( 1) H 4 s( 72.72%)p 0.38( 27.28%) 0.0038 0.8528 0.0015 -0.0009 -0.5223 25. (0.00045) RY*( 2) H 4 s( 26.64%)p 2.75( 73.36%) -0.0017 0.5161 0.1299 -0.0750 0.8433 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) 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 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 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 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60423 2. BD ( 1) N 1 - H 3 1.99909 -0.60423 3. BD ( 1) N 1 - H 4 1.99909 -0.60423 4. CR ( 1) N 1 1.99982 -14.16763 5. LP ( 1) N 1 1.99721 -0.31742 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20792 7. RY*( 2) N 1 0.00000 3.73010 8. RY*( 3) N 1 0.00000 0.77342 9. RY*( 4) N 1 0.00000 0.77342 10. RY*( 5) N 1 0.00000 0.73747 11. RY*( 6) N 1 0.00000 2.40956 12. RY*( 7) N 1 0.00000 2.29042 13. RY*( 8) N 1 0.00000 2.29019 14. RY*( 9) N 1 0.00000 2.40979 15. RY*( 10) N 1 0.00000 2.08140 16. RY*( 1) H 2 0.00112 1.11405 17. RY*( 2) H 2 0.00045 1.84764 18. RY*( 3) H 2 0.00034 2.31994 19. RY*( 4) H 2 0.00000 2.94734 20. RY*( 1) H 3 0.00112 1.11405 21. RY*( 2) H 3 0.00045 1.84764 22. RY*( 3) H 3 0.00034 2.31994 23. RY*( 4) H 3 0.00000 2.94734 24. RY*( 1) H 4 0.00112 1.11405 25. RY*( 2) H 4 0.00045 1.84764 26. RY*( 3) H 4 0.00034 2.31994 27. RY*( 4) H 4 0.00000 2.94734 28. BD*( 1) N 1 - H 2 0.00000 0.48637 29. BD*( 1) N 1 - H 3 0.00000 0.48637 30. BD*( 1) N 1 - H 4 0.00000 0.48637 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (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 --- -30.6570 -30.6559 -0.0049 0.0120 0.0479 4.3582 Low frequencies --- 1088.6591 1694.0274 1694.0274 Diagonal vibrational polarizability: 0.1278834 0.1278841 3.3107143 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 2 3 A E E Frequencies -- 1088.6591 1694.0274 1694.0274 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8240 1.7998 1.7998 IR Inten -- 145.7012 13.5786 13.5786 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A E E Frequencies -- 3461.9377 3590.5588 3590.5589 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2535 8.2670 8.2670 IR Inten -- 1.0502 0.2629 0.2630 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.48 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.48 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14248 6.14248 9.48364 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.10079 14.10079 9.13297 Rotational constants (GHZ): 293.81323 293.81323 190.30046 Zero-point vibrational energy 90436.3 (Joules/Mol) 21.61480 (Kcal/Mol) Vibrational temperatures: 1566.34 2437.32 2437.32 4980.95 5166.01 (Kelvin) 5166.01 Zero-point correction= 0.034445 (Hartree/Particle) Thermal correction to Energy= 0.037308 Thermal correction to Enthalpy= 0.038253 Thermal correction to Gibbs Free Energy= 0.016407 Sum of electronic and zero-point Energies= -56.523323 Sum of electronic and thermal Energies= -56.520460 Sum of electronic and thermal Enthalpies= -56.519516 Sum of electronic and thermal Free Energies= -56.541362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.411 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.462 Vibrational 21.634 0.365 0.076 Q Log10(Q) Ln(Q) Total Bot 0.284110D-07 -7.546513 -17.376488 Total V=0 0.198255D+09 8.297223 19.105062 Vib (Bot) 0.144140D-15 -15.841214 -36.475744 Vib (V=0) 0.100582D+01 0.002522 0.005806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713767D+02 1.853556 4.267971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000091 0.000094017 2 1 0.000000448 0.000038032 -0.000031314 3 1 -0.000033214 -0.000018674 -0.000031351 4 1 0.000032766 -0.000019449 -0.000031351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094017 RMS 0.000036670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.63188 Y1 0.00000 0.63188 Z1 0.00000 0.00000 0.22791 X2 -0.06039 -0.00001 0.00000 0.05983 Y2 -0.00001 -0.36087 0.11896 0.00001 0.39680 Z2 0.00001 0.17858 -0.07597 0.00000 -0.14163 X3 -0.28575 -0.13011 -0.10302 0.00028 0.00279 Y3 -0.13011 -0.13550 -0.05948 -0.03438 -0.01797 Z3 -0.15466 -0.08929 -0.07597 0.01479 0.01133 X4 -0.28574 0.13012 0.10302 0.00028 -0.00279 Y4 0.13012 -0.13551 -0.05948 0.03438 -0.01796 Z4 0.15465 -0.08930 -0.07597 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07577 X3 -0.00242 0.31256 Y3 -0.01848 0.14591 0.14407 Z3 0.00010 0.12265 0.07081 0.07577 X4 0.00242 -0.02709 0.01859 0.01722 0.31255 Y4 -0.01848 -0.01859 0.00940 0.00714 -0.14591 Z4 0.00010 -0.01721 0.00715 0.00010 -0.12265 Y4 Z4 Y4 0.14408 Z4 0.07081 0.07577 ITU= 0 Eigenvalues --- 0.09770 0.13744 0.13744 0.55439 0.86426 Eigenvalues --- 0.86426 Angle between quadratic step and forces= 48.75 degrees. ClnCor: largest displacement from symmetrization is 1.34D-07 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.000107 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.22516 0.00009 0.00000 0.00026 0.00037 0.22552 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77106 0.00004 0.00000 -0.00005 -0.00005 1.77102 Z2 -0.52537 -0.00003 0.00000 -0.00023 -0.00012 -0.52549 X3 -1.53379 -0.00003 0.00000 0.00004 0.00004 -1.53374 Y3 -0.88553 -0.00002 0.00000 0.00002 0.00002 -0.88551 Z3 -0.52537 -0.00003 0.00000 -0.00023 -0.00012 -0.52549 X4 1.53379 0.00003 0.00000 -0.00004 -0.00004 1.53374 Y4 -0.88553 -0.00002 0.00000 0.00002 0.00002 -0.88551 Z4 -0.52537 -0.00003 0.00000 -0.00023 -0.00012 -0.52549 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.020152D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|H3N1|MJB216|02-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N H3 Frequency and MOs||0,1|N,0.,0.0000001,0.119148|H,0.,0.937207,-0.278 012|H,-0.811644984,-0.46860335,-0.278012|H,0.811644984,-0.46860335,-0. 278012||Version=EM64W-G09RevD.01|State=1-A|HF=-56.5577685|RMSD=8.573e- 010|RMSF=3.667e-005|ZeroPoint=0.0344454|Thermal=0.0373084|Dipole=0.,0. ,-0.7261421|DipoleDeriv=-0.3090128,0.0000006,0.,-0.0000006,-0.3090193, -0.0000035,0.,0.0000012,-0.5561379,0.1613342,-0.000001,0.000001,-0.000 0006,0.0446782,0.0937306,0.0000017,0.1860286,0.1853756,0.07384,-0.0505 122,-0.0811737,-0.0505126,0.132171,-0.0468635,-0.161107,-0.0930132,0.1 853784,0.0738414,0.0505126,0.0811726,0.0505138,0.1321697,-0.0468653,0. 1611053,-0.0930161,0.1853784|Polar=9.8248437,0.,9.8247817,0.,0.0000318 ,6.0642793|PG=C03 [C3(N1),X(H3)]|NImag=0||0.63187900,0.,0.63187878,0., -0.00000185,0.22791390,-0.06038518,-0.00000604,-0.00000073,0.05983183, -0.00000604,-0.36086707,0.11895502,0.00000549,0.39679604,0.00000731,0. 17858474,-0.07597186,-0.00000012,-0.14162628,0.07576532,-0.28575198,-0 .13010938,-0.10301712,0.00027737,0.00278856,-0.00242455,0.31255968,-0. 13010958,-0.13550052,-0.05947767,-0.03438334,-0.01796514,-0.01848060,0 .14590705,0.14406806,-0.15466211,-0.08928559,-0.07597139,0.01479325,0. 01133221,0.00010326,0.12265203,0.07081304,0.07576526,-0.28574152,0.130 11542,0.10301785,0.00027643,-0.00278801,0.00241736,-0.02708545,0.01858 540,0.01721695,0.31255016,0.13011562,-0.13551098,-0.05947641,0.0343838 8,-0.01796420,-0.01847744,-0.01858650,0.00939768,0.00714058,-0.1459125 4,0.14407758,0.15465480,-0.08929825,-0.07597139,-0.01479240,0.01134002 ,0.00010326,-0.01721061,0.00714522,0.00010326,-0.12265191,0.07081326,0 .07576526||0.,-0.00000009,-0.00009402,-0.00000045,-0.00003803,0.000031 31,0.00003321,0.00001867,0.00003135,-0.00003277,0.00001945,0.00003135| ||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 17:31:38 2018.