Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5252. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mc4716\Desktop\Comp Lab Year 2\NH3\MC_NH3_OPT_1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq rb3lyp/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=-5,116=1,140=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 Final Freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11914 H 0. 0.93721 0.278 H 0.81165 -0.46861 0.278 H -0.81165 -0.46861 0.278 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 -0.119144 2 1 0 0.000000 0.937210 0.278002 3 1 0 0.811648 -0.468605 0.278002 4 1 0 -0.811648 -0.468605 0.278002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017884 0.000000 3 H 1.017884 1.623296 0.000000 4 H 1.017884 1.623296 1.623296 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 0.119144 2 1 0 0.000000 0.937210 -0.278002 3 1 0 -0.811648 -0.468605 -0.278002 4 1 0 0.811648 -0.468605 -0.278002 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8162647 293.8162647 190.2990979 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 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 11.8954397275 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= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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 (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. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. 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) = -56.5577686039 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 symmetry-blocked form, NReq=969307. 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= 3.53D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (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 -- -14.30564 -0.84466 -0.45034 -0.45034 -0.25312 Alpha virt. eigenvalues -- 0.07988 0.16927 0.16927 0.67854 0.67854 Alpha virt. eigenvalues -- 0.71438 0.87561 0.87561 0.88550 1.13360 Alpha virt. eigenvalues -- 1.41884 1.41884 1.83083 2.09372 2.24212 Alpha virt. eigenvalues -- 2.24212 2.34677 2.34677 2.79229 2.95101 Alpha virt. eigenvalues -- 2.95101 3.19887 3.42899 3.42899 3.90478 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30564 -0.84466 -0.45034 -0.45034 -0.25312 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07648 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 0.35229 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 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07988 0.16927 0.16927 0.67854 0.67854 1 1 N 1S -0.12781 0.00000 0.00000 0.00000 0.00000 2 2S 0.16743 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41593 -0.34643 0.00000 4 2PY 0.00000 -0.41593 0.00000 0.00000 -0.34643 5 2PZ -0.19593 0.00000 0.00000 0.00000 0.00000 6 3S 1.81089 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00250 1.08822 0.00000 8 3PY 0.00000 -1.00250 0.00000 0.00000 1.08822 9 3PZ -0.47347 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00622 0.00000 0.00000 0.11803 11 4YY -0.04056 0.00622 0.00000 0.00000 -0.11803 12 4ZZ -0.03142 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.13628 0.00000 14 4XZ 0.00000 0.00000 -0.01449 0.08624 0.00000 15 4YZ 0.00000 0.01449 0.00000 0.00000 0.08624 16 2 H 1S -0.05315 0.10307 0.00000 0.00000 -0.77126 17 2S -0.91779 1.63222 0.00000 0.00000 0.14997 18 3PX 0.00000 0.00000 0.00806 0.05415 0.00000 19 3PY -0.00815 0.00013 0.00000 0.00000 0.00832 20 3PZ 0.00265 -0.00538 0.00000 0.00000 0.01596 21 3 H 1S -0.05315 -0.05154 0.08926 0.66793 0.38563 22 2S -0.91779 -0.81611 1.41354 -0.12987 -0.07498 23 3PX 0.00706 0.00355 0.00191 0.01978 -0.01984 24 3PY 0.00408 -0.00601 -0.00355 -0.01984 0.04269 25 3PZ 0.00265 0.00269 -0.00466 -0.01382 -0.00798 26 4 H 1S -0.05315 -0.05154 -0.08926 -0.66793 0.38563 27 2S -0.91779 -0.81611 -1.41354 0.12987 -0.07498 28 3PX -0.00706 -0.00355 0.00191 0.01978 0.01984 29 3PY 0.00408 -0.00601 0.00355 0.01984 0.04269 30 3PZ 0.00265 0.00269 0.00466 0.01382 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71438 0.87561 0.87561 0.88550 1.13360 1 1 N 1S 0.01152 0.00000 0.00000 0.06793 -0.07917 2 2S -0.12796 0.00000 0.00000 -0.67681 -1.49935 3 2PX 0.00000 0.00000 -0.88741 0.00000 0.00000 4 2PY 0.00000 0.88741 0.00000 0.00000 0.00000 5 2PZ -0.96693 0.00000 0.00000 0.07968 0.15959 6 3S -0.16737 0.00000 0.00000 1.06517 3.95037 7 3PX 0.00000 0.00000 1.54927 0.00000 0.00000 8 3PY 0.00000 -1.54927 0.00000 0.00000 0.00000 9 3PZ 1.13527 0.00000 0.00000 0.05506 -0.74681 10 4XX -0.08152 0.14615 0.00000 0.05929 -0.37774 11 4YY -0.08152 -0.14615 0.00000 0.05929 -0.37774 12 4ZZ -0.04333 0.00000 0.00000 -0.21487 -0.04281 13 4XY 0.00000 0.00000 -0.16876 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12868 0.00000 0.00000 15 4YZ 0.00000 0.12868 0.00000 0.00000 0.00000 16 2 H 1S 0.00355 -0.46192 0.00000 0.64646 -0.30239 17 2S 0.20520 1.58496 0.00000 -0.58580 -0.78021 18 3PX 0.00000 0.00000 -0.03638 0.00000 0.00000 19 3PY -0.05277 -0.14799 0.00000 0.11197 -0.01866 20 3PZ 0.00866 0.07695 0.00000 0.01079 -0.08690 21 3 H 1S 0.00355 0.23096 -0.40003 0.64646 -0.30239 22 2S 0.20520 -0.79248 1.37262 -0.58580 -0.78021 23 3PX 0.04570 -0.07983 0.10190 -0.09697 0.01616 24 3PY 0.02639 -0.00971 0.07983 -0.05599 0.00933 25 3PZ 0.00866 -0.03847 0.06664 0.01079 -0.08690 26 4 H 1S 0.00355 0.23096 0.40003 0.64646 -0.30239 27 2S 0.20520 -0.79248 -1.37262 -0.58580 -0.78021 28 3PX -0.04570 0.07983 0.10190 0.09697 -0.01616 29 3PY 0.02639 -0.00971 -0.07983 -0.05599 0.00933 30 3PZ 0.00866 -0.03847 -0.06664 0.01079 -0.08690 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41884 1.41884 1.83083 2.09372 2.24212 1 1 N 1S 0.00000 0.00000 -0.06528 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65030 0.00000 0.00000 3 2PX 0.00000 0.01933 0.00000 0.00000 -0.15872 4 2PY 0.01933 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01933 0.00000 0.00000 6 3S 0.00000 0.00000 1.92913 0.00000 0.00000 7 3PX 0.00000 0.15548 0.00000 0.00000 0.69230 8 3PY 0.15548 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68174 0.00000 0.00000 10 4XX -0.35757 0.00000 0.25692 0.00000 0.00000 11 4YY 0.35757 0.00000 0.25692 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87798 0.00000 0.00000 13 4XY 0.00000 -0.41289 0.00000 0.00000 -0.44906 14 4XZ 0.00000 0.51802 0.00000 0.00000 -0.22611 15 4YZ 0.51802 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07437 0.00000 -0.47178 0.00000 0.00000 17 2S -0.02771 0.00000 -0.28003 0.00000 0.00000 18 3PX 0.00000 -0.27490 0.00000 0.58770 -0.34594 19 3PY 0.10262 0.00000 0.00644 0.00000 0.00000 20 3PZ 0.26992 0.00000 0.22805 0.00000 0.00000 21 3 H 1S 0.03719 0.06441 -0.47178 0.00000 0.45319 22 2S 0.01385 0.02399 -0.28003 0.00000 0.00488 23 3PX 0.16347 0.00824 -0.00558 -0.29385 -0.44007 24 3PY -0.18052 0.16347 -0.00322 0.50896 -0.05434 25 3PZ -0.13496 -0.23376 0.22805 0.00000 0.30732 26 4 H 1S 0.03719 -0.06441 -0.47178 0.00000 -0.45319 27 2S 0.01385 -0.02399 -0.28003 0.00000 -0.00488 28 3PX -0.16347 0.00824 0.00558 -0.29385 -0.44007 29 3PY -0.18052 -0.16347 -0.00322 -0.50896 0.05434 30 3PZ -0.13496 0.23376 0.22805 0.00000 -0.30732 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24212 2.34677 2.34677 2.79229 2.95101 1 1 N 1S 0.00000 0.00000 0.00000 0.00260 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15485 0.00000 3 2PX 0.00000 0.17579 0.00000 0.00000 0.03611 4 2PY -0.15872 0.00000 0.17579 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10018 0.00000 6 3S 0.00000 0.00000 0.00000 0.40885 0.00000 7 3PX 0.00000 0.06135 0.00000 0.00000 -0.37344 8 3PY 0.69230 0.00000 0.06135 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50844 0.00000 10 4XX -0.38890 0.00000 0.34872 -0.29360 0.00000 11 4YY 0.38890 0.00000 -0.34872 -0.29360 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76655 0.00000 13 4XY 0.00000 0.40267 0.00000 0.00000 -0.75874 14 4XZ 0.00000 0.58985 0.00000 0.00000 0.56671 15 4YZ -0.22611 0.00000 0.58985 0.00000 0.00000 16 2 H 1S -0.52329 0.00000 0.34210 -0.07320 0.00000 17 2S -0.00563 0.00000 -0.27318 -0.12519 0.00000 18 3PX 0.00000 -0.30564 0.00000 0.00000 0.79293 19 3PY -0.47145 0.00000 0.03900 0.30779 0.00000 20 3PZ -0.35486 0.00000 -0.58816 0.56268 0.00000 21 3 H 1S 0.26165 -0.29627 -0.17105 -0.07320 -0.00729 22 2S 0.00282 0.23658 0.13659 -0.12519 -0.13496 23 3PX -0.05434 -0.04716 0.14923 -0.26655 0.12237 24 3PY -0.37732 0.14923 -0.21948 -0.15389 -0.38715 25 3PZ 0.17743 0.50936 0.29408 0.56268 0.33507 26 4 H 1S 0.26165 0.29627 -0.17105 -0.07320 0.00729 27 2S 0.00282 -0.23658 0.13659 -0.12519 0.13496 28 3PX 0.05434 -0.04716 -0.14923 0.26655 0.12237 29 3PY -0.37732 -0.14923 -0.21948 -0.15389 0.38715 30 3PZ 0.17743 -0.50936 0.29408 0.56268 -0.33507 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95101 3.19887 3.42899 3.42899 3.90478 1 1 N 1S 0.00000 -0.20405 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72625 0.00000 0.00000 0.89651 3 2PX 0.00000 0.00000 0.84094 0.00000 0.00000 4 2PY -0.03611 0.00000 0.00000 0.84094 0.00000 5 2PZ 0.00000 -0.41171 0.00000 0.00000 0.39007 6 3S 0.00000 2.02316 0.00000 0.00000 2.56978 7 3PX 0.00000 0.00000 0.98045 0.00000 0.00000 8 3PY 0.37344 0.00000 0.00000 0.98045 0.00000 9 3PZ 0.00000 -0.40190 0.00000 0.00000 -0.18334 10 4XX 0.65709 -0.11240 0.00000 -0.82308 -1.76490 11 4YY -0.65709 -0.11240 0.00000 0.82308 -1.76490 12 4ZZ 0.00000 -0.70023 0.00000 0.00000 -1.34675 13 4XY 0.00000 0.00000 -0.95041 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88926 0.00000 0.00000 15 4YZ -0.56671 0.00000 0.00000 -0.88926 0.00000 16 2 H 1S -0.00842 -0.41683 0.00000 -1.04168 0.42471 17 2S -0.15583 -0.45540 0.00000 -0.64733 -0.38185 18 3PX 0.00000 0.00000 -0.08394 0.00000 0.00000 19 3PY 0.10115 0.66575 0.00000 1.10924 -0.43653 20 3PZ 0.38691 -0.28782 0.00000 -0.46395 0.25284 21 3 H 1S 0.00421 -0.41683 0.90212 0.52084 0.42471 22 2S 0.07792 -0.45540 0.56060 0.32366 -0.38185 23 3PX 0.38715 -0.57655 0.81094 0.51666 0.37804 24 3PY -0.56941 -0.33287 0.51666 0.21436 0.21826 25 3PZ -0.19345 -0.28782 0.40179 0.23197 0.25284 26 4 H 1S 0.00421 -0.41683 -0.90212 0.52084 0.42471 27 2S 0.07792 -0.45540 -0.56060 0.32366 -0.38185 28 3PX -0.38715 0.57655 0.81094 -0.51666 -0.37804 29 3PY -0.56941 -0.33287 -0.51666 0.21436 0.21826 30 3PZ -0.19345 -0.28782 -0.40179 0.23197 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 0.63536 6 3S -0.21139 0.45675 0.00000 0.00000 0.30071 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 0.51129 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 0.10087 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 0.10087 -0.23421 -0.13522 -0.10450 22 2S 0.00177 -0.00586 -0.17392 -0.10041 -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 0.10087 0.23421 -0.13522 -0.10450 27 2S 0.00177 -0.00586 0.17392 -0.10041 -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 0.58825 7 3PX 0.00000 0.10618 8 3PY 0.00000 0.00000 0.10618 9 3PZ 0.27923 0.00000 0.00000 0.41456 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 0.63536 6 3S -0.03633 0.35421 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 0.58825 7 3PX 0.00000 0.10618 8 3PY 0.00000 0.00000 0.10618 9 3PZ 0.00000 0.00000 0.00000 0.41456 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 -0.02288 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 -0.02288 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 -0.02288 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 0.90977 7 3PX 0.39487 8 3PY 0.39487 9 3PZ 0.77866 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 6.702990 0.338041 0.338041 0.338041 2 H 0.338041 0.487656 -0.032367 -0.032367 3 H 0.338041 -0.032367 0.487656 -0.032367 4 H 0.338041 -0.032367 -0.032367 0.487656 Mulliken charges: 1 1 N -0.717114 2 H 0.239038 3 H 0.239038 4 H 0.239038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391405 2 H 0.130468 3 H 0.130468 4 H 0.130468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8456 Tot= 1.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1582 YY= -6.1582 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= 0.7692 ZZZ= -1.6134 XYY= 0.0000 XXY= -0.7692 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7142 YYYY= -9.7142 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= 1.189543972747D+01 E-N=-1.556706676242D+02 KE= 5.604612539358D+01 Symmetry A' KE= 5.342577439269D+01 Symmetry A" KE= 2.620351000885D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305636 21.960781 2 (A1)--O -0.844656 1.812643 3 (E)--O -0.450339 1.310176 4 (E)--O -0.450339 1.310176 5 (A1)--O -0.253125 1.629288 6 (A1)--V 0.079884 1.024126 7 (E)--V 0.169266 1.054922 8 (E)--V 0.169266 1.054922 9 (E)--V 0.678539 1.653237 10 (E)--V 0.678539 1.653237 11 (A1)--V 0.714381 2.707962 12 (E)--V 0.875614 2.900689 13 (E)--V 0.875614 2.900689 14 (A1)--V 0.885503 2.591931 15 (A1)--V 1.133596 2.047985 16 (E)--V 1.418841 2.413289 17 (E)--V 1.418841 2.413289 18 (A1)--V 1.830834 2.870188 19 (A2)--V 2.093724 2.922595 20 (E)--V 2.242115 3.247863 21 (E)--V 2.242115 3.247863 22 (E)--V 2.346770 3.393377 23 (E)--V 2.346770 3.393377 24 (A1)--V 2.792290 3.726485 25 (E)--V 2.951013 3.924856 26 (E)--V 2.951013 3.924856 27 (A1)--V 3.198871 5.752804 28 (E)--V 3.428989 5.352566 29 (E)--V 3.428989 5.352566 30 (A1)--V 3.904785 8.820673 Total kinetic energy from orbitals= 5.604612539358D+01 Exact polarizability: 9.825 0.000 9.825 0.000 0.000 6.064 Approx polarizability: 11.919 0.000 11.919 0.000 0.000 7.111 ******************************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 Final Freq 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 -14.16803 2 N 1 S Val( 2S) 1.53283 -0.57726 3 N 1 S Ryd( 3S) 0.00043 1.20827 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) 1.83317 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73495 11 N 1 dxy Ryd( 3d) 0.00016 2.41161 12 N 1 dxz Ryd( 3d) 0.00163 2.29407 13 N 1 dyz Ryd( 3d) 0.00163 2.29407 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41161 15 N 1 dz2 Ryd( 3d) 0.00193 2.08000 16 H 2 S Val( 1S) 0.62249 0.13608 17 H 2 S Ryd( 2S) 0.00093 0.57853 18 H 2 px Ryd( 2p) 0.00034 2.31994 19 H 2 py Ryd( 2p) 0.00053 2.93365 20 H 2 pz Ryd( 2p) 0.00066 2.40549 21 H 3 S Val( 1S) 0.62249 0.13608 22 H 3 S Ryd( 2S) 0.00093 0.57853 23 H 3 px Ryd( 2p) 0.00048 2.78022 24 H 3 py Ryd( 2p) 0.00039 2.47337 25 H 3 pz Ryd( 2p) 0.00066 2.40549 26 H 4 S Val( 1S) 0.62249 0.13608 27 H 4 S Ryd( 2S) 0.00093 0.57853 28 H 4 px Ryd( 2p) 0.00048 2.78022 29 H 4 py Ryd( 2p) 0.00039 2.47337 30 H 4 pz Ryd( 2p) 0.00066 2.40549 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12518 1.99982 6.11107 0.01429 8.12518 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( 74.56%)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 0.5162 0.0000 0.1500 0.8432 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 0.5162 -0.1299 -0.0750 0.8432 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 0.5162 0.1299 -0.0750 0.8432 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 2.40958 12. RY*( 7) N 1 0.00000 2.29040 13. RY*( 8) N 1 0.00000 2.29017 14. RY*( 9) N 1 0.00000 2.40980 15. RY*( 10) N 1 0.00000 2.08141 16. RY*( 1) H 2 0.00112 1.11410 17. RY*( 2) H 2 0.00045 1.84760 18. RY*( 3) H 2 0.00034 2.31994 19. RY*( 4) H 2 0.00000 2.94735 20. RY*( 1) H 3 0.00112 1.11410 21. RY*( 2) H 3 0.00045 1.84760 22. RY*( 3) H 3 0.00034 2.31994 23. RY*( 4) H 3 0.00000 2.94735 24. RY*( 1) H 4 0.00112 1.11410 25. RY*( 2) H 4 0.00045 1.84760 26. RY*( 3) H 4 0.00034 2.31994 27. RY*( 4) H 4 0.00000 2.94735 28. BD*( 1) N 1 - H 2 0.00000 0.48638 29. BD*( 1) N 1 - H 3 0.00000 0.48638 30. BD*( 1) N 1 - H 4 0.00000 0.48638 ------------------------------- 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 --- -30.9305 -30.9169 -0.0036 0.0078 0.0258 3.3190 Low frequencies --- 1088.6130 1694.0221 1694.0224 Diagonal vibrational polarizability: 0.1278942 0.1278953 3.3112986 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 A1 E E Frequencies -- 1088.6130 1694.0220 1694.0224 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8239 1.7998 1.7998 IR Inten -- 145.7146 13.5797 13.5798 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 A1 E E Frequencies -- 3461.9597 3590.5877 3590.5878 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2536 8.2672 8.2672 IR Inten -- 1.0498 0.2626 0.2627 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 -- 6.14241 6.14241 9.48371 X 0.88733 0.46113 0.00000 Y -0.46113 0.88733 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.10094 14.10094 9.13291 Rotational constants (GHZ): 293.81626 293.81626 190.29910 Zero-point vibrational energy 90436.4 (Joules/Mol) 21.61483 (Kcal/Mol) Vibrational temperatures: 1566.27 2437.32 2437.32 4980.98 5166.05 (Kelvin) 5166.05 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 0.284093D-07 -7.546540 -17.376550 Total V=0 0.198253D+09 8.297221 19.105057 Vib (Bot) 0.144132D-15 -15.841238 -36.475799 Vib (V=0) 0.100582D+01 0.002522 0.005808 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713762D+02 1.853553 4.267964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000097600 2 1 0.000000000 0.000038590 0.000032533 3 1 0.000033420 -0.000019295 0.000032533 4 1 -0.000033420 -0.000019295 0.000032533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097600 RMS 0.000037825 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 0.63189 Y1 0.00000 0.63189 Z1 0.00000 0.00000 0.22790 X2 -0.06039 0.00000 0.00000 0.05983 Y2 0.00000 -0.36088 -0.11895 0.00000 0.39680 Z2 0.00000 -0.17858 -0.07597 0.00000 0.14163 X3 -0.28575 0.13012 -0.10302 0.00028 -0.00279 Y3 0.13012 -0.13551 0.05948 0.03438 -0.01796 Z3 -0.15466 0.08929 -0.07597 0.01479 -0.01134 X4 -0.28575 -0.13012 0.10302 0.00028 0.00279 Y4 -0.13012 -0.13551 0.05948 -0.03438 -0.01796 Z4 0.15466 0.08929 -0.07597 -0.01479 -0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07576 X3 -0.00242 0.31256 Y3 0.01848 -0.14591 0.14407 Z3 0.00010 0.12265 -0.07081 0.07576 X4 0.00242 -0.02708 -0.01859 0.01721 0.31256 Y4 0.01848 0.01859 0.00940 -0.00714 0.14591 Z4 0.00010 -0.01721 -0.00714 0.00010 -0.12265 Y4 Z4 Y4 0.14407 Z4 -0.07081 0.07576 ITU= 0 Eigenvalues --- 0.09769 0.13744 0.13744 0.55439 0.86428 Eigenvalues --- 0.86428 Angle between quadratic step and forces= 48.84 degrees. ClnCor: largest displacement from symmetrization is 8.21D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000113 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 -0.22515 -0.00010 0.00000 -0.00027 -0.00039 -0.22554 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77107 0.00004 0.00000 -0.00006 -0.00006 1.77102 Z2 0.52535 0.00003 0.00000 0.00024 0.00013 0.52548 X3 1.53379 0.00003 0.00000 -0.00005 -0.00005 1.53374 Y3 -0.88554 -0.00002 0.00000 0.00003 0.00003 -0.88551 Z3 0.52535 0.00003 0.00000 0.00024 0.00013 0.52548 X4 -1.53379 -0.00003 0.00000 0.00005 0.00005 -1.53374 Y4 -0.88554 -0.00002 0.00000 0.00003 0.00003 -0.88551 Z4 0.52535 0.00003 0.00000 0.00024 0.00013 0.52548 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.192254D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|H3N1|MC4716|10-M ay-2018|0||# freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3 Final Freq||0,1|N,0.,0.,-0.11914386|H,0.0000000031,0.93721026,0.27 800233|H,0.8116478923,-0.4686051327,0.27800233|H,-0.8116478954,-0.4686 051273,0.27800233||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686| RMSD=7.551e-010|RMSF=3.782e-005|ZeroPoint=0.0344454|Thermal=0.0373084| Dipole=0.,0.,0.7261254|DipoleDeriv=-0.3090197,0.,0.,0.,-0.3090258,0.00 00042,0.,-0.0000011,-0.5561705,0.1613344,0.,0.,0.,0.044682,-0.0937287, 0.,-0.1860227,0.1853863,0.0738439,0.0505108,-0.0811713,0.0505114,0.132 1716,0.0468633,-0.161101,0.0930116,0.1853892,0.0738439,-0.0505108,0.08 11713,-0.0505114,0.1321716,0.0468633,0.161101,0.0930116,0.1853892|Pola r=9.8247782,0.,9.8247298,0.,-0.0000248,6.0641229|PG=C03V [C3(N1),3SGV( H1)]|NImag=0||0.63189479,0.,0.63189453,0.,0.00000180,0.22790014,-0.060 38558,0.,0.,0.05983151,0.,-0.36087708,-0.11895464,0.,0.39680478,0.,-0. 17858362,-0.07596719,0.,0.14162552,0.07576132,-0.28575441,0.13011655,- 0.10301717,0.00027723,-0.00278862,-0.00242082,0.31256146,0.13011678,-0 .13550859,0.05947687,0.03438344,-0.01796404,0.01847884,-0.14591371,0.1 4407483,-0.15465748,0.08929136,-0.07596683,0.01479273,-0.01133591,0.00 010294,0.12265130,-0.07081276,0.07576132,-0.28575441,-0.13011655,0.103 01717,0.00027723,0.00278862,0.00242082,-0.02708468,-0.01858603,0.01721 356,0.31256146,-0.13011678,-0.13550859,0.05947687,-0.03438344,-0.01796 404,0.01847884,0.01858603,0.00939787,-0.00714293,0.14591371,0.14407482 ,0.15465748,0.08929136,-0.07596683,-0.01479273,-0.01133591,0.00010294, -0.01721356,-0.00714293,0.00010294,-0.12265130,-0.07081276,0.07576132| |0.,0.,0.00009760,0.,-0.00003859,-0.00003253,-0.00003342,0.00001929,-0 .00003253,0.00003342,0.00001929,-0.00003253|||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:42:54 2018.