Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2712. 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 23-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ce1116\Desktop\3rdyearlab\nh3_opt_ce.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.1192 H 0. 0.93724 -0.27813 H -0.81168 -0.46862 -0.27813 H 0.81168 -0.46862 -0.27813 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 0.119200 2 1 0 0.000000 0.937245 -0.278134 3 1 0 -0.811678 -0.468622 -0.278134 4 1 0 0.811678 -0.468622 -0.278134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017989 0.000000 3 H 1.017989 1.623356 0.000000 4 H 1.017989 1.623356 1.623356 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 0.119200 2 1 0 0.000000 0.937245 -0.278134 3 1 0 -0.811678 -0.468622 -0.278134 4 1 0 0.811678 -0.468622 -0.278134 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7361901 293.7361901 190.2849990 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 11.8942757409 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=993845. 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) = -56.5577687248 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -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=970448. 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= 4.73D+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= 3.20D-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 -- -14.30568 -0.84464 -0.45030 -0.45030 -0.25315 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88546 1.13365 Alpha virt. eigenvalues -- 1.41881 1.41881 1.83061 2.09371 2.24210 Alpha virt. eigenvalues -- 2.24210 2.34649 2.34649 2.79236 2.95072 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42889 3.42889 3.90465 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84464 -0.45030 -0.45030 -0.25315 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07651 2 2S 0.03460 0.41531 0.00000 0.00000 0.16187 3 2PX 0.00000 0.00000 0.00000 0.47877 0.00000 4 2PY 0.00000 0.00000 0.47877 0.00000 0.00000 5 2PZ -0.00146 -0.10800 0.00000 0.00000 0.55315 6 3S 0.00385 0.41234 0.00000 0.00000 0.35242 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04822 0.00000 0.00000 0.45265 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01071 0.00000 0.00000 -0.03760 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02981 0.00000 15 4YZ 0.00000 0.00000 -0.02981 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06578 17 2S -0.00042 0.02021 0.20977 0.00000 -0.06992 18 3PX 0.00000 0.00000 0.00000 0.01310 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01564 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06578 22 2S -0.00042 0.02021 -0.10488 -0.18166 -0.06992 23 3PX -0.00021 0.01588 -0.00874 -0.00204 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01564 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06578 27 2S -0.00042 0.02021 -0.10488 0.18166 -0.06992 28 3PX 0.00021 -0.01588 0.00874 -0.00204 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16923 0.16923 0.67853 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16742 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41597 0.00000 -0.34637 4 2PY 0.00000 -0.41597 0.00000 -0.34637 0.00000 5 2PZ -0.19603 0.00000 0.00000 0.00000 0.00000 6 3S 1.81053 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00233 0.00000 1.08778 8 3PY 0.00000 -1.00233 0.00000 1.08778 0.00000 9 3PZ -0.47363 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.11802 0.00000 11 4YY -0.04056 0.00623 0.00000 -0.11802 0.00000 12 4ZZ -0.03141 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.00000 0.13628 14 4XZ 0.00000 0.00000 -0.01448 0.00000 0.08629 15 4YZ 0.00000 0.01448 0.00000 0.08629 0.00000 16 2 H 1S -0.05317 0.10312 0.00000 -0.77133 0.00000 17 2S -0.91768 1.63188 0.00000 0.15048 0.00000 18 3PX 0.00000 0.00000 0.00806 0.00000 0.05414 19 3PY -0.00815 0.00014 0.00000 0.00833 0.00000 20 3PZ 0.00265 -0.00539 0.00000 0.01596 0.00000 21 3 H 1S -0.05317 -0.05156 0.08931 0.38566 0.66799 22 2S -0.91768 -0.81594 1.41325 -0.07524 -0.13032 23 3PX 0.00706 0.00355 0.00191 -0.01984 0.01978 24 3PY 0.00408 -0.00601 -0.00355 0.04269 -0.01984 25 3PZ 0.00265 0.00269 -0.00466 -0.00798 -0.01382 26 4 H 1S -0.05317 -0.05156 -0.08931 0.38566 -0.66799 27 2S -0.91768 -0.81594 -1.41325 -0.07524 0.13032 28 3PX -0.00706 -0.00355 0.00191 0.01984 0.01978 29 3PY 0.00408 -0.00601 0.00355 0.04269 0.01984 30 3PZ 0.00265 0.00269 0.00466 -0.00798 0.01382 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87555 0.87555 0.88546 1.13365 1 1 N 1S 0.01152 0.00000 0.00000 0.06789 -0.07919 2 2S -0.12795 0.00000 0.00000 -0.67738 -1.49901 3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000 4 2PY 0.00000 0.88746 0.00000 0.00000 0.00000 5 2PZ -0.96693 0.00000 0.00000 0.07965 0.15964 6 3S -0.16740 0.00000 0.00000 1.06671 3.94947 7 3PX 0.00000 0.00000 1.54926 0.00000 0.00000 8 3PY 0.00000 -1.54926 0.00000 0.00000 0.00000 9 3PZ 1.13528 0.00000 0.00000 0.05492 -0.74707 10 4XX -0.08153 0.14606 0.00000 0.05909 -0.37779 11 4YY -0.08153 -0.14606 0.00000 0.05909 -0.37779 12 4ZZ -0.04334 0.00000 0.00000 -0.21486 -0.04265 13 4XY 0.00000 0.00000 -0.16866 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12866 0.00000 0.00000 15 4YZ 0.00000 0.12866 0.00000 0.00000 0.00000 16 2 H 1S 0.00344 -0.46189 0.00000 0.64637 -0.30267 17 2S 0.20532 1.58481 0.00000 -0.58608 -0.77986 18 3PX 0.00000 0.00000 -0.03635 0.00000 0.00000 19 3PY -0.05279 -0.14793 0.00000 0.11194 -0.01873 20 3PZ 0.00869 0.07695 0.00000 0.01078 -0.08696 21 3 H 1S 0.00344 0.23094 -0.40001 0.64637 -0.30267 22 2S 0.20532 -0.79240 1.37248 -0.58608 -0.77986 23 3PX 0.04572 -0.07980 0.10186 -0.09694 0.01622 24 3PY 0.02639 -0.00972 0.07980 -0.05597 0.00936 25 3PZ 0.00869 -0.03847 0.06664 0.01078 -0.08696 26 4 H 1S 0.00344 0.23094 0.40001 0.64637 -0.30267 27 2S 0.20532 -0.79240 -1.37248 -0.58608 -0.77986 28 3PX -0.04572 0.07980 0.10186 0.09694 -0.01622 29 3PY 0.02639 -0.00972 -0.07980 -0.05597 0.00936 30 3PZ 0.00869 -0.03847 -0.06664 0.01078 -0.08696 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41881 1.41881 1.83061 2.09371 2.24210 1 1 N 1S 0.00000 0.00000 -0.06527 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65044 0.00000 0.00000 3 2PX 0.00000 0.01931 0.00000 0.00000 0.00000 4 2PY 0.01931 0.00000 0.00000 0.00000 -0.15889 5 2PZ 0.00000 0.00000 0.01945 0.00000 0.00000 6 3S 0.00000 0.00000 1.92923 0.00000 0.00000 7 3PX 0.00000 0.15547 0.00000 0.00000 0.00000 8 3PY 0.15547 0.00000 0.00000 0.00000 0.69195 9 3PZ 0.00000 0.00000 -0.68197 0.00000 0.00000 10 4XX -0.35767 0.00000 0.25687 0.00000 -0.38897 11 4YY 0.35767 0.00000 0.25687 0.00000 0.38897 12 4ZZ 0.00000 0.00000 -0.87793 0.00000 0.00000 13 4XY 0.00000 -0.41300 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51794 0.00000 0.00000 0.00000 15 4YZ 0.51794 0.00000 0.00000 0.00000 -0.22632 16 2 H 1S -0.07435 0.00000 -0.47176 0.00000 -0.52326 17 2S -0.02770 0.00000 -0.28005 0.00000 -0.00530 18 3PX 0.00000 -0.27498 0.00000 0.58770 0.00000 19 3PY 0.10266 0.00000 0.00649 0.00000 -0.47161 20 3PZ 0.26986 0.00000 0.22802 0.00000 -0.35464 21 3 H 1S 0.03718 0.06439 -0.47176 0.00000 0.26163 22 2S 0.01385 0.02399 -0.28005 0.00000 0.00265 23 3PX 0.16352 0.00825 -0.00562 -0.29385 -0.05451 24 3PY -0.18057 0.16352 -0.00325 0.50896 -0.37719 25 3PZ -0.13493 -0.23371 0.22802 0.00000 0.17732 26 4 H 1S 0.03718 -0.06439 -0.47176 0.00000 0.26163 27 2S 0.01385 -0.02399 -0.28005 0.00000 0.00265 28 3PX -0.16352 0.00825 0.00562 -0.29385 0.05451 29 3PY -0.18057 -0.16352 -0.00325 -0.50896 -0.37719 30 3PZ -0.13493 0.23371 0.22802 0.00000 0.17732 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24210 2.34649 2.34649 2.79236 2.95072 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15511 0.00000 3 2PX -0.15889 0.00000 0.17570 0.00000 0.03631 4 2PY 0.00000 0.17570 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09999 0.00000 6 3S 0.00000 0.00000 0.00000 0.40921 0.00000 7 3PX 0.69195 0.00000 0.06168 0.00000 -0.37321 8 3PY 0.00000 0.06168 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50859 0.00000 10 4XX 0.00000 0.34853 0.00000 -0.29368 0.00000 11 4YY 0.00000 -0.34853 0.00000 -0.29368 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76660 0.00000 13 4XY -0.44914 0.00000 0.40244 0.00000 -0.75874 14 4XZ -0.22632 0.00000 0.58964 0.00000 0.56652 15 4YZ 0.00000 0.58964 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.34187 0.00000 -0.07331 0.00000 17 2S 0.00000 -0.27320 0.00000 -0.12522 0.00000 18 3PX -0.34572 0.00000 -0.30576 0.00000 0.79283 19 3PY 0.00000 0.03876 0.00000 0.30777 0.00000 20 3PZ 0.00000 -0.58823 0.00000 0.56266 0.00000 21 3 H 1S 0.45315 -0.17094 -0.29607 -0.07331 -0.00725 22 2S 0.00459 0.13660 0.23659 -0.12522 -0.13472 23 3PX -0.44014 0.14918 -0.04737 -0.26654 0.12251 24 3PY -0.05451 -0.21963 0.14918 -0.15388 -0.38701 25 3PZ 0.30712 0.29411 0.50942 0.56266 0.33506 26 4 H 1S -0.45315 -0.17094 0.29607 -0.07331 0.00725 27 2S -0.00459 0.13660 -0.23659 -0.12522 0.13472 28 3PX -0.44014 -0.14918 -0.04737 0.26654 0.12251 29 3PY 0.05451 -0.21963 -0.14918 -0.15388 0.38701 30 3PZ -0.30712 0.29411 -0.50942 0.56266 -0.33506 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95072 3.19853 3.42889 3.42889 3.90465 1 1 N 1S 0.00000 -0.20402 0.00000 0.00000 -0.43093 2 2S 0.00000 0.72561 0.00000 0.00000 0.89699 3 2PX 0.00000 0.00000 0.84048 0.00000 0.00000 4 2PY -0.03631 0.00000 0.00000 0.84048 0.00000 5 2PZ 0.00000 -0.41174 0.00000 0.00000 0.38999 6 3S 0.00000 2.02300 0.00000 0.00000 2.56968 7 3PX 0.00000 0.00000 0.98049 0.00000 0.00000 8 3PY 0.37321 0.00000 0.00000 0.98049 0.00000 9 3PZ 0.00000 -0.40217 0.00000 0.00000 -0.18340 10 4XX 0.65709 -0.11237 0.00000 -0.82278 -1.76468 11 4YY -0.65709 -0.11237 0.00000 0.82278 -1.76468 12 4ZZ 0.00000 -0.69975 0.00000 0.00000 -1.34698 13 4XY 0.00000 0.00000 -0.95006 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88955 0.00000 0.00000 15 4YZ -0.56652 0.00000 0.00000 -0.88955 0.00000 16 2 H 1S -0.00838 -0.41674 0.00000 -1.04134 0.42439 17 2S -0.15556 -0.45540 0.00000 -0.64730 -0.38179 18 3PX 0.00000 0.00000 -0.08418 0.00000 0.00000 19 3PY 0.10093 0.66574 0.00000 1.10904 -0.43632 20 3PZ 0.38689 -0.28782 0.00000 -0.46409 0.25279 21 3 H 1S 0.00419 -0.41674 0.90183 0.52067 0.42439 22 2S 0.07778 -0.45540 0.56058 0.32365 -0.38179 23 3PX 0.38701 -0.57655 0.81073 0.51668 0.37786 24 3PY -0.56939 -0.33287 0.51668 0.21412 0.21816 25 3PZ -0.19344 -0.28782 0.40191 0.23204 0.25279 26 4 H 1S 0.00419 -0.41674 -0.90183 0.52067 0.42439 27 2S 0.07778 -0.45540 -0.56058 0.32365 -0.38179 28 3PX -0.38701 0.57655 0.81073 -0.51668 -0.37786 29 3PY -0.56939 -0.33287 -0.51668 0.21412 0.21816 30 3PZ -0.19344 -0.28782 -0.40191 0.23204 0.25279 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39977 3 2PX 0.00000 0.00000 0.45845 4 2PY 0.00000 0.00000 0.00000 0.45845 5 2PZ -0.04428 0.08927 0.00000 0.00000 0.63529 6 3S -0.21143 0.45686 0.00000 0.00000 0.30082 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04940 0.10650 0.00000 0.00000 0.51119 10 4XX -0.01306 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01306 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 -0.03926 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02855 0.00000 16 2 H 1S -0.04861 0.10084 0.00000 0.27043 -0.10453 17 2S 0.00178 -0.00588 0.00000 0.20086 -0.08172 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04861 0.10084 -0.23420 -0.13521 -0.10453 22 2S 0.00178 -0.00588 -0.17395 -0.10043 -0.08172 23 3PX -0.00621 0.01199 -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 0.01617 26 4 H 1S -0.04861 0.10084 0.23420 -0.13521 -0.10453 27 2S 0.00178 -0.00588 0.17395 -0.10043 -0.08172 28 3PX 0.00621 -0.01199 -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 0.01617 6 7 8 9 10 6 3S 0.58849 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27929 0.00000 0.00000 0.41444 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03539 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 0.07488 0.00000 0.13016 -0.07373 -0.00933 17 2S -0.03262 0.00000 0.09667 -0.06525 -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 0.01365 -0.00016 21 3 H 1S 0.07488 -0.11272 -0.06508 -0.07373 0.00066 22 2S -0.03262 -0.08372 -0.04834 -0.06525 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07488 0.11272 -0.06508 -0.07373 0.00066 27 2S -0.03262 0.08372 -0.04834 -0.06525 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 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 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 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 0.00180 0.00665 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 0.00180 -0.00665 -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 0.21141 17 2S 0.13363 0.09860 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 -0.02787 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00752 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02787 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00752 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 0.21141 22 2S 0.13363 0.09860 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 -0.02787 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 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 0.21141 27 2S 0.13363 0.09860 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 2.06299 2 2S -0.02720 0.39977 3 2PX 0.00000 0.00000 0.45845 4 2PY 0.00000 0.00000 0.00000 0.45845 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63529 6 3S -0.03634 0.35430 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 0.26546 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 0.02604 0.00000 0.08075 0.01323 17 2S 0.00014 -0.00248 0.00000 0.03604 0.00622 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 0.02604 0.06056 0.02019 0.01323 22 2S 0.00014 -0.00248 0.02703 0.00901 0.00622 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 0.02604 0.06056 0.02019 0.01323 27 2S 0.00014 -0.00248 0.02703 0.00901 0.00622 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 0.58849 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41444 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 -0.02372 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 0.03037 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02292 0.00000 0.04786 0.01369 -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 0.03037 0.04973 0.01658 0.01593 0.00025 22 2S -0.02292 0.03590 0.01197 0.01369 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03037 0.04973 0.01658 0.01593 0.00025 27 2S -0.02292 0.03590 0.01197 0.01369 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00064 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 0.00181 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 0.21141 17 2S 0.08796 0.09860 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 0.21141 22 2S 0.08796 0.09860 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 0.21141 27 2S 0.08796 0.09860 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 0.79168 3 2PX 0.75593 4 2PY 0.75593 5 2PZ 0.96725 6 3S 0.90990 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77856 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 0.51678 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51678 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51678 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703112 0.337983 0.337983 0.337983 2 H 0.337983 0.487726 -0.032365 -0.032365 3 H 0.337983 -0.032365 0.487726 -0.032365 4 H 0.337983 -0.032365 -0.032365 0.487726 Mulliken charges: 1 1 N -0.717062 2 H 0.239021 3 H 0.239021 4 H 0.239021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391164 2 H 0.130388 3 H 0.130388 4 H 0.130388 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8461 Tot= 1.8461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1587 YY= -6.1587 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8547 ZZ= -1.7094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7691 ZZZ= -1.6136 XYY= 0.0000 XXY= -0.7691 XXZ= -0.8494 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7126 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189427574088D+01 E-N=-1.556680505924D+02 KE= 5.604570926926D+01 Symmetry A' KE= 5.342553408610D+01 Symmetry A" KE= 2.620175183166D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305678 21.960790 2 (A1)--O -0.844636 1.812577 3 (E)--O -0.450301 1.310088 4 (E)--O -0.450301 1.310088 5 (A1)--O -0.253153 1.629313 6 (A1)--V 0.079852 1.024185 7 (E)--V 0.169226 1.055066 8 (E)--V 0.169226 1.055066 9 (E)--V 0.678532 1.653238 10 (E)--V 0.678532 1.653238 11 (A1)--V 0.714373 2.707986 12 (E)--V 0.875550 2.900622 13 (E)--V 0.875550 2.900622 14 (A1)--V 0.885461 2.591885 15 (A1)--V 1.133655 2.047981 16 (E)--V 1.418812 2.413222 17 (E)--V 1.418812 2.413222 18 (A1)--V 1.830613 2.869927 19 (A2)--V 2.093710 2.922552 20 (E)--V 2.242096 3.247976 21 (E)--V 2.242096 3.247976 22 (E)--V 2.346490 3.392919 23 (E)--V 2.346490 3.392919 24 (A1)--V 2.792363 3.726530 25 (E)--V 2.950723 3.924560 26 (E)--V 2.950723 3.924560 27 (A1)--V 3.198529 5.751697 28 (E)--V 3.428892 5.351825 29 (E)--V 3.428892 5.351825 30 (A1)--V 3.904647 8.821103 Total kinetic energy from orbitals= 5.604570926926D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.066 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.115 ******************************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 optimisation 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 -14.16809 2 N 1 S Val( 2S) 1.53299 -0.57735 3 N 1 S Ryd( 3S) 0.00043 1.20826 4 N 1 S Ryd( 4S) 0.00000 3.73008 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.83304 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41130 12 N 1 dxz Ryd( 3d) 0.00163 2.29415 13 N 1 dyz Ryd( 3d) 0.00163 2.29415 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41130 15 N 1 dz2 Ryd( 3d) 0.00193 2.07978 16 H 2 S Val( 1S) 0.62248 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31981 19 H 2 py Ryd( 2p) 0.00053 2.93336 20 H 2 pz Ryd( 2p) 0.00066 2.40548 21 H 3 S Val( 1S) 0.62248 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47320 25 H 3 pz Ryd( 2p) 0.00066 2.40548 26 H 4 S Val( 1S) 0.62248 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47320 30 H 4 pz Ryd( 2p) 0.00066 2.40548 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12518 1.99982 6.11108 0.01429 8.12518 H 2 0.37506 0.00000 0.62248 0.00246 0.62494 H 3 0.37506 0.00000 0.62248 0.00246 0.62494 H 4 0.37506 0.00000 0.62248 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2909 0.0052 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2909 0.0052 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2909 0.0052 -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( 25.37%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5035 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8619 -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( 72.75%)p 0.37( 27.25%) 0.0038 0.8529 0.0000 0.0018 -0.5220 17. (0.00045) RY*( 2) H 2 s( 26.62%)p 2.76( 73.38%) -0.0017 0.5159 0.0000 0.1500 0.8434 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( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.75%)p 0.37( 27.25%) 0.0038 0.8529 -0.0015 -0.0009 -0.5220 21. (0.00045) RY*( 2) H 3 s( 26.62%)p 2.76( 73.38%) -0.0017 0.5159 -0.1299 -0.0750 0.8434 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( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.75%)p 0.37( 27.25%) 0.0038 0.8529 0.0015 -0.0009 -0.5220 25. (0.00045) RY*( 2) H 4 s( 26.62%)p 2.76( 73.38%) -0.0017 0.5159 0.1299 -0.0750 0.8434 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( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)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( 24.87%)p 3.02( 75.05%)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( 24.87%)p 3.02( 75.05%)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 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16769 5. LP ( 1) N 1 1.99721 -0.31751 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20790 7. RY*( 2) N 1 0.00000 3.73008 8. RY*( 3) N 1 0.00000 0.77343 9. RY*( 4) N 1 0.00000 0.77343 10. RY*( 5) N 1 0.00000 0.73749 11. RY*( 6) N 1 0.00000 2.40927 12. RY*( 7) N 1 0.00000 2.29049 13. RY*( 8) N 1 0.00000 2.29026 14. RY*( 9) N 1 0.00000 2.40950 15. RY*( 10) N 1 0.00000 2.08119 16. RY*( 1) H 2 0.00112 1.11361 17. RY*( 2) H 2 0.00045 1.84809 18. RY*( 3) H 2 0.00034 2.31981 19. RY*( 4) H 2 0.00000 2.94713 20. RY*( 1) H 3 0.00112 1.11361 21. RY*( 2) H 3 0.00045 1.84809 22. RY*( 3) H 3 0.00034 2.31981 23. RY*( 4) H 3 0.00000 2.94713 24. RY*( 1) H 4 0.00112 1.11361 25. RY*( 2) H 4 0.00045 1.84809 26. RY*( 3) H 4 0.00034 2.31981 27. RY*( 4) H 4 0.00000 2.94713 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48617 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- 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 --- -0.0050 -0.0014 -0.0009 17.4186 17.4188 19.6420 Low frequencies --- 1089.1064 1693.9379 1693.9379 Diagonal vibrational polarizability: 0.1277773 0.1277778 3.3039946 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 -- 1089.1064 1693.9379 1693.9379 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8247 1.7996 1.7996 IR Inten -- 145.5240 13.5648 13.5648 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 -- 3461.1140 3589.7261 3589.7261 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2501 8.2631 8.2631 IR Inten -- 1.0569 0.2675 0.2675 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14409 6.14409 9.48441 X -0.16018 0.98709 0.00000 Y 0.98709 0.16018 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09710 14.09710 9.13223 Rotational constants (GHZ): 293.73619 293.73619 190.28500 Zero-point vibrational energy 90423.0 (Joules/Mol) 21.61162 (Kcal/Mol) Vibrational temperatures: 1566.98 2437.20 2437.20 4979.76 5164.81 (Kelvin) 5164.81 Zero-point correction= 0.034440 (Hartree/Particle) Thermal correction to Energy= 0.037303 Thermal correction to Enthalpy= 0.038247 Thermal correction to Gibbs Free Energy= 0.016401 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519521 Sum of electronic and thermal Free Energies= -56.541367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.408 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285720D-07 -7.544059 -17.370837 Total V=0 0.198312D+09 8.297350 19.105354 Vib (Bot) 0.144913D-15 -15.838892 -36.470396 Vib (V=0) 0.100581D+01 0.002517 0.005795 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713983D+02 1.853688 4.268274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000001759 2 1 0.000000000 -0.000028244 -0.000000586 3 1 0.000024460 0.000014122 -0.000000586 4 1 -0.000024460 0.000014122 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028244 RMS 0.000014134 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 0.63162 Y1 0.00000 0.63162 Z1 0.00000 0.00000 0.22798 X2 -0.06040 0.00000 0.00000 0.05983 Y2 0.00000 -0.36068 0.11890 0.00000 0.39659 Z2 0.00000 0.17851 -0.07599 0.00000 -0.14157 X3 -0.28561 -0.13003 -0.10297 0.00028 0.00279 Y3 -0.13003 -0.13547 -0.05945 -0.03437 -0.01796 Z3 -0.15459 -0.08926 -0.07599 0.01478 0.01133 X4 -0.28561 0.13003 0.10297 0.00028 -0.00279 Y4 0.13003 -0.13547 -0.05945 0.03437 -0.01796 Z4 0.15459 -0.08926 -0.07599 -0.01478 0.01133 Z2 X3 Y3 Z3 X4 Z2 0.07579 X3 -0.00242 0.31240 Y3 -0.01847 0.14582 0.14402 Z3 0.00010 0.12260 0.07078 0.07579 X4 0.00242 -0.02707 0.01858 0.01721 0.31240 Y4 -0.01847 -0.01858 0.00940 0.00714 -0.14582 Z4 0.00010 -0.01721 0.00714 0.00010 -0.12260 Y4 Z4 Y4 0.14402 Z4 0.07078 0.07579 ITU= 0 Eigenvalues --- 0.09777 0.13742 0.13742 0.55418 0.86384 Eigenvalues --- 0.86384 Angle between quadratic step and forces= 40.18 degrees. ClnCor: largest displacement from symmetrization is 5.57D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.000046 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 0.22526 0.00000 0.00000 0.00011 0.00016 0.22541 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77114 -0.00003 0.00000 -0.00013 -0.00013 1.77101 Z2 -0.52560 0.00000 0.00000 -0.00010 -0.00005 -0.52565 X3 -1.53385 0.00002 0.00000 0.00011 0.00011 -1.53374 Y3 -0.88557 0.00001 0.00000 0.00007 0.00007 -0.88550 Z3 -0.52560 0.00000 0.00000 -0.00010 -0.00005 -0.52565 X4 1.53385 -0.00002 0.00000 -0.00011 -0.00011 1.53374 Y4 -0.88557 0.00001 0.00000 0.00007 0.00007 -0.88550 Z4 -0.52560 0.00000 0.00000 -0.00010 -0.00005 -0.52565 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-5.709117D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RB3LYP|6-31G(d,p)|H3N1|CE1116|23-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity in tegral=grid=ultrafine||nh3 optimisation||0,1|N,0.,0.,0.1192002|H,0.000 0000011,0.93724498,-0.27813354|H,-0.8116779628,-0.468622489,-0.2781335 4|H,0.8116779617,-0.468622491,-0.27813354||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-56.5577687|RMSD=9.346e-009|RMSF=1.413e-005|ZeroPoint=0.03 44403|Thermal=0.0373032|Dipole=0.,0.,-0.7263045|DipoleDeriv=-0.3088899 ,0.,0.,0.,-0.3088912,0.0000009,0.,0.0000014,-0.5557118,0.1613197,0.,0. ,0.,0.0446079,0.0937545,0.,0.1860843,0.1852372,0.0737855,-0.050538,-0. 0811942,-0.0505379,0.1321417,-0.0468775,-0.1611541,-0.0930425,0.185237 2,0.0737855,0.050538,0.0811942,0.0505379,0.1321417,-0.0468775,0.161154 1,-0.0930425,0.1852372|Polar=9.8267076,0.,9.8267027,0.,0.0000052,6.066 3801|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63162363,0.,0.63162374,0.,-0 .00000006,0.22797857,-0.06039915,0.,0.,0.05983424,0.,-0.36068344,0.118 90006,0.,0.39659389,0.,0.17851078,-0.07599288,0.,-0.14156987,0.0757920 2,-0.28561230,-0.13002684,-0.10297048,0.00028246,0.00278514,-0.0024244 8,0.31240398,-0.13002689,-0.13547019,-0.05945002,-0.03437374,-0.017955 23,-0.01847046,0.14582120,0.14402415,-0.15459484,-0.08925537,-0.075992 86,0.01478365,0.01133489,0.00010043,0.12260310,0.07078493,0.07579202,- 0.28561230,0.13002684,0.10297048,0.00028246,-0.00278514,0.00242448,-0. 02707407,0.01857944,0.01720812,0.31240398,0.13002689,-0.13547019,-0.05 945002,0.03437374,-0.01795523,-0.01847046,-0.01857944,0.00940131,0.007 13557,-0.14582121,0.14402416,0.15459484,-0.08925537,-0.07599286,-0.014 78365,0.01133489,0.00010043,-0.01720812,0.00713557,0.00010043,-0.12260 310,0.07078493,0.07579202||0.,0.,-0.00000176,0.,0.00002824,0.00000059, -0.00002446,-0.00001412,0.00000059,0.00002446,-0.00001412,0.00000059|| |@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL 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 Wed May 23 14:42:02 2018.