Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13048. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=H:\Labs\Computational Lab 3 (Inorganic)\nh3\TSA116_NH3_FREQ6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11927 H 0. 0.93707 -0.27829 H -0.81153 -0.46854 -0.27829 H 0.81153 -0.46854 -0.27829 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 0.119269 2 1 0 0.000000 0.937075 -0.278295 3 1 0 -0.811531 -0.468537 -0.278295 4 1 0 0.811531 -0.468537 -0.278295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017923 0.000000 3 H 1.017923 1.623061 0.000000 4 H 1.017923 1.623061 1.623061 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 0.119269 2 1 0 0.000000 0.937075 -0.278295 3 1 0 -0.811531 -0.468537 -0.278295 4 1 0 0.811531 -0.468537 -0.278295 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7408165 293.7408165 190.3540466 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 11.8951685616 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) = -56.5577686121 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= 4.73D+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= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-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= 3.56D-13 2.11D-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 -- -14.30567 -0.84470 -0.45030 -0.45030 -0.25320 Alpha virt. eigenvalues -- 0.07986 0.16924 0.16924 0.67848 0.67848 Alpha virt. eigenvalues -- 0.71436 0.87558 0.87558 0.88565 1.13381 Alpha virt. eigenvalues -- 1.41875 1.41875 1.83040 2.09388 2.24240 Alpha virt. eigenvalues -- 2.24240 2.34633 2.34633 2.79286 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19861 3.42909 3.42909 3.90459 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30567 -0.84470 -0.45030 -0.45030 -0.25320 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07655 2 2S 0.03460 0.41529 0.00000 0.00000 0.16195 3 2PX 0.00000 0.00000 0.00000 0.47879 0.00000 4 2PY 0.00000 0.00000 0.47879 0.00000 0.00000 5 2PZ -0.00146 -0.10806 0.00000 0.00000 0.55311 6 3S 0.00385 0.41229 0.00000 0.00000 0.35260 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 -0.04824 0.00000 0.00000 0.45257 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 -0.01070 0.00000 0.00000 -0.03762 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02983 0.00000 15 4YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 2 H 1S 0.00011 0.14705 0.28242 0.00000 -0.06581 17 2S -0.00042 0.02020 0.20978 0.00000 -0.06994 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14705 -0.14121 -0.24458 -0.06581 22 2S -0.00042 0.02020 -0.10489 -0.18167 -0.06994 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14705 -0.14121 0.24458 -0.06581 27 2S -0.00042 0.02020 -0.10489 0.18167 -0.06994 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07986 0.16924 0.16924 0.67848 0.67848 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16736 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41597 0.00000 -0.34636 0.00000 4 2PY 0.00000 0.00000 -0.41597 0.00000 -0.34636 5 2PZ -0.19610 0.00000 0.00000 0.00000 0.00000 6 3S 1.81069 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00231 0.00000 1.08774 0.00000 8 3PY 0.00000 0.00000 -1.00231 0.00000 1.08774 9 3PZ -0.47391 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11798 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11798 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13623 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08632 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08632 16 2 H 1S -0.05312 0.00000 0.10313 0.00000 -0.77130 17 2S -0.91775 0.00000 1.63205 0.00000 0.15052 18 3PX 0.00000 0.00805 0.00000 0.05409 0.00000 19 3PY -0.00815 0.00000 0.00013 0.00000 0.00831 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01597 21 3 H 1S -0.05312 0.08931 -0.05156 0.66797 0.38565 22 2S -0.91775 1.41340 -0.81603 -0.13036 -0.07526 23 3PX 0.00706 0.00191 0.00354 0.01975 -0.01982 24 3PY 0.00407 -0.00354 -0.00601 -0.01982 0.04264 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05312 -0.08931 -0.05156 -0.66797 0.38565 27 2S -0.91775 -1.41340 -0.81603 0.13036 -0.07526 28 3PX -0.00706 0.00191 -0.00354 0.01975 0.01982 29 3PY 0.00407 0.00354 -0.00601 0.01982 0.04264 30 3PZ 0.00265 0.00466 0.00269 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71436 0.87558 0.87558 0.88565 1.13381 1 1 N 1S 0.01152 0.00000 0.00000 0.06785 -0.07924 2 2S -0.12808 0.00000 0.00000 -0.67836 -1.49854 3 2PX 0.00000 -0.88744 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88744 0.00000 0.00000 5 2PZ -0.96687 0.00000 0.00000 0.07986 0.15969 6 3S -0.16745 0.00000 0.00000 1.06902 3.94910 7 3PX 0.00000 1.54923 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54923 0.00000 0.00000 9 3PZ 1.13541 0.00000 0.00000 0.05446 -0.74764 10 4XX -0.08157 0.00000 0.14605 0.05886 -0.37787 11 4YY -0.08157 0.00000 -0.14605 0.05886 -0.37787 12 4ZZ -0.04341 0.00000 0.00000 -0.21492 -0.04235 13 4XY 0.00000 -0.16864 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12875 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12875 0.00000 0.00000 16 2 H 1S 0.00350 0.00000 -0.46188 0.64618 -0.30312 17 2S 0.20540 0.00000 1.58493 -0.58643 -0.77963 18 3PX 0.00000 -0.03638 0.00000 0.00000 0.00000 19 3PY -0.05282 0.00000 -0.14792 0.11199 -0.01886 20 3PZ 0.00870 0.00000 0.07701 0.01075 -0.08705 21 3 H 1S 0.00350 -0.40000 0.23094 0.64618 -0.30312 22 2S 0.20540 1.37259 -0.79246 -0.58643 -0.77963 23 3PX 0.04574 0.10185 -0.07980 -0.09699 0.01634 24 3PY 0.02641 0.07980 -0.00970 -0.05600 0.00943 25 3PZ 0.00870 0.06669 -0.03850 0.01075 -0.08705 26 4 H 1S 0.00350 0.40000 0.23094 0.64618 -0.30312 27 2S 0.20540 -1.37259 -0.79246 -0.58643 -0.77963 28 3PX -0.04574 0.10185 0.07980 0.09699 -0.01634 29 3PY 0.02641 -0.07980 -0.00970 -0.05600 0.00943 30 3PZ 0.00870 -0.06669 -0.03850 0.01075 -0.08705 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41875 1.41875 1.83040 2.09388 2.24240 1 1 N 1S 0.00000 0.00000 -0.06532 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65074 0.00000 0.00000 3 2PX 0.00000 0.01936 0.00000 0.00000 0.00000 4 2PY 0.01936 0.00000 0.00000 0.00000 -0.15873 5 2PZ 0.00000 0.00000 0.01944 0.00000 0.00000 6 3S 0.00000 0.00000 1.93057 0.00000 0.00000 7 3PX 0.00000 0.15543 0.00000 0.00000 0.00000 8 3PY 0.15543 0.00000 0.00000 0.00000 0.69169 9 3PZ 0.00000 0.00000 -0.68258 0.00000 0.00000 10 4XX -0.35778 0.00000 0.25677 0.00000 -0.38878 11 4YY 0.35778 0.00000 0.25677 0.00000 0.38878 12 4ZZ 0.00000 0.00000 -0.87785 0.00000 0.00000 13 4XY 0.00000 -0.41313 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51776 0.00000 0.00000 0.00000 15 4YZ 0.51776 0.00000 0.00000 0.00000 -0.22608 16 2 H 1S -0.07432 0.00000 -0.47198 0.00000 -0.52298 17 2S -0.02767 0.00000 -0.28033 0.00000 -0.00527 18 3PX 0.00000 -0.27510 0.00000 0.58771 0.00000 19 3PY 0.10270 0.00000 0.00657 0.00000 -0.47184 20 3PZ 0.26974 0.00000 0.22793 0.00000 -0.35498 21 3 H 1S 0.03716 0.06436 -0.47198 0.00000 0.26149 22 2S 0.01384 0.02396 -0.28033 0.00000 0.00263 23 3PX 0.16359 0.00825 -0.00569 -0.29386 -0.05462 24 3PY -0.18065 0.16359 -0.00329 0.50897 -0.37723 25 3PZ -0.13487 -0.23361 0.22793 0.00000 0.17749 26 4 H 1S 0.03716 -0.06436 -0.47198 0.00000 0.26149 27 2S 0.01384 -0.02396 -0.28033 0.00000 0.00263 28 3PX -0.16359 0.00825 0.00569 -0.29386 0.05462 29 3PY -0.18065 -0.16359 -0.00329 -0.50897 -0.37723 30 3PZ -0.13487 0.23361 0.22793 0.00000 0.17749 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24240 2.34633 2.34633 2.79286 2.95071 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15552 0.00000 3 2PX -0.15873 0.17577 0.00000 0.00000 0.03655 4 2PY 0.00000 0.00000 0.17577 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09996 0.00000 6 3S 0.00000 0.00000 0.00000 0.40980 0.00000 7 3PX 0.69169 0.06123 0.00000 0.00000 -0.37295 8 3PY 0.00000 0.00000 0.06123 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50888 0.00000 10 4XX 0.00000 0.00000 0.34880 -0.29385 0.00000 11 4YY 0.00000 0.00000 -0.34880 -0.29385 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76698 0.00000 13 4XY -0.44892 0.40276 0.00000 0.00000 -0.75902 14 4XZ -0.22608 0.58971 0.00000 0.00000 0.56641 15 4YZ 0.00000 0.00000 0.58971 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.34227 -0.07353 0.00000 17 2S 0.00000 0.00000 -0.27315 -0.12527 0.00000 18 3PX -0.34569 -0.30560 0.00000 0.00000 0.79287 19 3PY 0.00000 0.00000 0.03884 0.30779 0.00000 20 3PZ 0.00000 0.00000 -0.58796 0.56273 0.00000 21 3 H 1S 0.45291 -0.29642 -0.17114 -0.07353 -0.00718 22 2S 0.00456 0.23655 0.13657 -0.12527 -0.13442 23 3PX -0.44030 -0.04727 0.14914 -0.26655 0.12277 24 3PY -0.05462 0.14914 -0.21949 -0.15390 -0.38688 25 3PZ 0.30742 0.50919 0.29398 0.56273 0.33512 26 4 H 1S -0.45291 0.29642 -0.17114 -0.07353 0.00718 27 2S -0.00456 -0.23655 0.13657 -0.12527 0.13442 28 3PX -0.44030 -0.04727 -0.14914 0.26655 0.12277 29 3PY 0.05462 -0.14914 -0.21949 -0.15390 0.38688 30 3PZ -0.30742 -0.50919 0.29398 0.56273 -0.33512 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95071 3.19861 3.42909 3.42909 3.90459 1 1 N 1S 0.00000 -0.20399 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72582 0.00000 0.00000 0.89674 3 2PX 0.00000 0.00000 0.00000 0.84065 0.00000 4 2PY -0.03655 0.00000 0.84065 0.00000 0.00000 5 2PZ 0.00000 -0.41214 0.00000 0.00000 0.39031 6 3S 0.00000 2.02299 0.00000 0.00000 2.57015 7 3PX 0.00000 0.00000 0.00000 0.98060 0.00000 8 3PY 0.37295 0.00000 0.98060 0.00000 0.00000 9 3PZ 0.00000 -0.40253 0.00000 0.00000 -0.18358 10 4XX 0.65733 -0.11257 -0.82242 0.00000 -1.76460 11 4YY -0.65733 -0.11257 0.82242 0.00000 -1.76460 12 4ZZ 0.00000 -0.69911 0.00000 0.00000 -1.34728 13 4XY 0.00000 0.00000 0.00000 -0.94965 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.89020 0.00000 15 4YZ -0.56641 0.00000 -0.89020 0.00000 0.00000 16 2 H 1S -0.00829 -0.41686 -1.04163 0.00000 0.42440 17 2S -0.15521 -0.45541 -0.64738 0.00000 -0.38189 18 3PX 0.00000 0.00000 0.00000 -0.08455 0.00000 19 3PY 0.10059 0.66578 1.10898 0.00000 -0.43625 20 3PZ 0.38697 -0.28787 -0.46443 0.00000 0.25289 21 3 H 1S 0.00414 -0.41686 0.52081 0.90207 0.42440 22 2S 0.07761 -0.45541 0.32369 0.56065 -0.38189 23 3PX 0.38688 -0.57658 0.51682 0.81060 0.37780 24 3PY -0.56950 -0.33289 0.21383 0.51682 0.21812 25 3PZ -0.19348 -0.28787 0.23222 0.40221 0.25289 26 4 H 1S 0.00414 -0.41686 0.52081 -0.90207 0.42440 27 2S 0.07761 -0.45541 0.32369 -0.56065 -0.38189 28 3PX -0.38688 0.57658 -0.51682 0.81060 -0.37780 29 3PY -0.56950 -0.33289 0.21383 -0.51682 0.21812 30 3PZ -0.19348 -0.28787 0.23222 -0.40221 0.25289 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06300 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45849 4 2PY 0.00000 0.00000 0.00000 0.45849 5 2PZ -0.04430 0.08930 0.00000 0.00000 0.63521 6 3S -0.21147 0.45692 0.00000 0.00000 0.30094 7 3PX 0.00000 0.00000 0.22066 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22066 0.00000 9 3PZ -0.04942 0.10654 0.00000 0.00000 0.51106 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03928 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02857 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02857 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27044 -0.10458 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23421 -0.13522 -0.10458 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08173 23 3PX -0.00621 0.01199 -0.00194 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23421 -0.13522 -0.10458 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08173 28 3PX 0.00621 -0.01199 -0.00194 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58866 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.27938 0.00000 0.00000 0.41429 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07484 0.00000 0.13015 -0.07376 -0.00933 17 2S -0.03267 0.00000 0.09668 -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 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07484 -0.11272 -0.06508 -0.07376 0.00065 22 2S -0.03267 -0.08373 -0.04834 -0.06525 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00372 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07484 0.11272 -0.06508 -0.07376 0.00065 27 2S -0.03267 0.08373 -0.04834 -0.06525 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00372 -0.00279 -0.00034 30 3PZ 0.01533 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 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01252 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 0.01459 0.00843 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 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 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00843 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 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 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.13364 0.09862 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 -0.02785 -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 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02785 -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 0.00753 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 0.21143 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00372 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 -0.02785 -0.04410 0.00663 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -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 0.21143 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00372 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 2.06300 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45849 4 2PY 0.00000 0.00000 0.00000 0.45849 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63521 6 3S -0.03634 0.35435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26539 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 -0.01376 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 0.01325 17 2S 0.00014 -0.00249 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 0.00165 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01325 22 2S 0.00014 -0.00249 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 0.00107 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01325 27 2S 0.00014 -0.00249 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 0.00107 6 7 8 9 10 6 3S 0.58866 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.00000 0.00000 0.00000 0.41429 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 -0.02374 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 0.03035 0.00000 0.06630 0.01594 -0.00134 17 2S -0.02295 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00146 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 0.03035 0.04973 0.01658 0.01594 0.00025 22 2S -0.02295 0.03589 0.01196 0.01370 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 0.03035 0.04973 0.01658 0.01594 0.00025 27 2S -0.02295 0.03589 0.01196 0.01370 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 0.00181 0.00036 0.00000 0.00000 0.00387 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 0.21143 17 2S 0.08797 0.09862 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 -0.01565 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 -0.01565 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 0.21143 22 2S 0.08797 0.09862 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 -0.01565 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 0.21143 27 2S 0.08797 0.09862 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 0.79171 3 2PX 0.75598 4 2PY 0.75598 5 2PZ 0.96717 6 3S 0.90996 7 3PX 0.39488 8 3PY 0.39488 9 3PZ 0.77841 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51682 17 2S 0.21968 18 3PX 0.00449 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51682 22 2S 0.21968 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51682 27 2S 0.21968 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703073 0.337975 0.337975 0.337975 2 H 0.337975 0.487776 -0.032375 -0.032375 3 H 0.337975 -0.032375 0.487776 -0.032375 4 H 0.337975 -0.032375 -0.032375 0.487776 Mulliken charges: 1 1 N -0.716998 2 H 0.238999 3 H 0.238999 4 H 0.238999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390984 2 H 0.130327 3 H 0.130328 4 H 0.130328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8469 Tot= 1.8469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1595 YY= -6.1595 ZZ= -8.7220 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8542 YY= 0.8542 ZZ= -1.7083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7685 ZZZ= -1.6146 XYY= 0.0000 XXY= -0.7685 XXZ= -0.8496 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8496 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7158 YYYY= -9.7158 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2386 XXZZ= -3.2733 YYZZ= -3.2733 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189516856156D+01 E-N=-1.556699969523D+02 KE= 5.604615403135D+01 Symmetry A' KE= 5.342580385891D+01 Symmetry A" KE= 2.620350172431D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305673 21.960786 2 (A1)--O -0.844701 1.812559 3 (E)--O -0.450303 1.310175 4 (E)--O -0.450303 1.310175 5 (A1)--O -0.253205 1.629382 6 (A1)--V 0.079861 1.024049 7 (E)--V 0.169239 1.055049 8 (E)--V 0.169239 1.055049 9 (E)--V 0.678483 1.653177 10 (E)--V 0.678483 1.653177 11 (A1)--V 0.714364 2.707831 12 (E)--V 0.875577 2.900600 13 (E)--V 0.875577 2.900600 14 (A1)--V 0.885652 2.592449 15 (A1)--V 1.133810 2.048033 16 (E)--V 1.418751 2.413201 17 (E)--V 1.418751 2.413201 18 (A1)--V 1.830401 2.869738 19 (A2)--V 2.093876 2.922761 20 (E)--V 2.242399 3.248081 21 (E)--V 2.242399 3.248081 22 (E)--V 2.346328 3.393010 23 (E)--V 2.346328 3.393010 24 (A1)--V 2.792859 3.727131 25 (E)--V 2.950707 3.924563 26 (E)--V 2.950707 3.924563 27 (A1)--V 3.198613 5.752130 28 (E)--V 3.429088 5.352257 29 (E)--V 3.429088 5.352257 30 (A1)--V 3.904590 8.821366 Total kinetic energy from orbitals= 5.604615403135D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.069 Approx polarizability: 11.921 0.000 11.921 0.000 0.000 7.118 ******************************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: Title Card Required 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 -14.16805 2 N 1 S Val( 2S) 1.53305 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20853 4 N 1 S Ryd( 4S) 0.00000 3.72998 5 N 1 px Val( 2p) 1.37251 -0.16297 6 N 1 px Ryd( 3p) 0.00158 0.77566 7 N 1 py Val( 2p) 1.37251 -0.16297 8 N 1 py Ryd( 3p) 0.00158 0.77566 9 N 1 pz Val( 2p) 1.83289 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73499 11 N 1 dxy Ryd( 3d) 0.00016 2.41109 12 N 1 dxz Ryd( 3d) 0.00163 2.29457 13 N 1 dyz Ryd( 3d) 0.00163 2.29457 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41109 15 N 1 dz2 Ryd( 3d) 0.00194 2.07962 16 H 2 S Val( 1S) 0.62252 0.13599 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93336 20 H 2 pz Ryd( 2p) 0.00066 2.40571 21 H 3 S Val( 1S) 0.62252 0.13599 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40571 26 H 4 S Val( 1S) 0.62252 0.13599 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40571 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12508 1.99982 6.11097 0.01429 8.12508 H 2 0.37503 0.00000 0.62252 0.00246 0.62497 H 3 0.37503 0.00000 0.62252 0.00246 0.62497 H 4 0.37503 0.00000 0.62252 0.00246 0.62497 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02167 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97833 ( 99.7833% of 10) Natural Rydberg Basis 0.02167 ( 0.2167% 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 9.99428 0.00572 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 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 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( 24.86%)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 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2910 0.0052 0.0075 0.0243 0.0140 0.0044 0.0014 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2910 0.0052 -0.0075 -0.0243 0.0140 0.0044 0.0014 ( 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( 25.39%)p 2.93( 74.51%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8617 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0311 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 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 0.0000 0.0017 -0.5216 17. (0.00045) RY*( 2) H 2 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 0.0000 0.1502 0.8436 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( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 -0.0015 -0.0008 -0.5216 21. (0.00045) RY*( 2) H 3 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 -0.1301 -0.0751 0.8436 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( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 0.0015 -0.0008 -0.5216 25. (0.00045) RY*( 2) H 4 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 0.1301 -0.0751 0.8436 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( 24.86%)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( 24.86%)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( 24.86%)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 -0.60419 2. BD ( 1) N 1 - H 3 1.99909 -0.60419 3. BD ( 1) N 1 - H 4 1.99909 -0.60419 4. CR ( 1) N 1 1.99982 -14.16764 5. LP ( 1) N 1 1.99721 -0.31762 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20818 7. RY*( 2) N 1 0.00000 3.72998 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.77339 10. RY*( 5) N 1 0.00000 0.73751 11. RY*( 6) N 1 0.00000 2.40906 12. RY*( 7) N 1 0.00000 2.29090 13. RY*( 8) N 1 0.00000 2.29067 14. RY*( 9) N 1 0.00000 2.40928 15. RY*( 10) N 1 0.00000 2.08104 16. RY*( 1) H 2 0.00112 1.11282 17. RY*( 2) H 2 0.00045 1.84898 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94728 20. RY*( 1) H 3 0.00112 1.11282 21. RY*( 2) H 3 0.00045 1.84898 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94728 24. RY*( 1) H 4 0.00112 1.11282 25. RY*( 2) H 4 0.00045 1.84898 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94728 28. BD*( 1) N 1 - H 2 0.00000 0.48626 29. BD*( 1) N 1 - H 3 0.00000 0.48626 30. BD*( 1) N 1 - H 4 0.00000 0.48626 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- 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 --- -28.3213 -28.3065 -12.2798 -0.0035 0.0092 0.0587 Low frequencies --- 1089.9221 1694.1328 1694.1331 Diagonal vibrational polarizability: 0.1276022 0.1276033 3.2946983 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 -- 1089.9221 1694.1328 1694.1331 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8259 1.8000 1.8000 IR Inten -- 145.3313 13.5480 13.5482 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 -- 3461.6583 3590.0642 3590.0643 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2526 8.2645 8.2645 IR Inten -- 1.0615 0.2728 0.2728 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 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 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 -- 6.14399 6.14399 9.48097 X 0.20266 0.97925 0.00000 Y 0.97925 -0.20266 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09732 14.09732 9.13554 Rotational constants (GHZ): 293.74082 293.74082 190.35405 Zero-point vibrational energy 90437.5 (Joules/Mol) 21.61509 (Kcal/Mol) Vibrational temperatures: 1568.15 2437.48 2437.48 4980.55 5165.30 (Kelvin) 5165.30 Zero-point correction= 0.034446 (Hartree/Particle) Thermal correction to Energy= 0.037309 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 23.412 6.325 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.462 Vibrational 21.634 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.283990D-07 -7.546696 -17.376910 Total V=0 0.198269D+09 8.297255 19.105136 Vib (Bot) 0.144064D-15 -15.841444 -36.476272 Vib (V=0) 0.100579D+01 0.002508 0.005774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713842D+02 1.853602 4.268077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000008854 2 1 0.000000000 0.000049489 -0.000002951 3 1 -0.000042859 -0.000024745 -0.000002951 4 1 0.000042859 -0.000024745 -0.000002951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049489 RMS 0.000024920 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 0.63151 Y1 0.00000 0.63151 Z1 0.00000 0.00000 0.22834 X2 -0.06036 0.00000 0.00000 0.05983 Y2 0.00000 -0.36064 0.11900 0.00000 0.39661 Z2 0.00000 0.17866 -0.07611 0.00000 -0.14169 X3 -0.28557 -0.13002 -0.10306 0.00027 0.00278 Y3 -0.13002 -0.13543 -0.05950 -0.03439 -0.01799 Z3 -0.15472 -0.08933 -0.07611 0.01480 0.01134 X4 -0.28557 0.13002 0.10306 0.00027 -0.00278 Y4 0.13002 -0.13543 -0.05950 0.03439 -0.01799 Z4 0.15472 -0.08933 -0.07611 -0.01480 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07589 X3 -0.00243 0.31242 Y3 -0.01848 0.14583 0.14403 Z3 0.00011 0.12270 0.07084 0.07589 X4 0.00243 -0.02711 0.01858 0.01722 0.31242 Y4 -0.01848 -0.01858 0.00939 0.00714 -0.14583 Z4 0.00011 -0.01722 0.00714 0.00011 -0.12270 Y4 Z4 Y4 0.14403 Z4 0.07084 0.07589 ITU= 0 Eigenvalues --- 0.09789 0.13744 0.13744 0.55451 0.86386 Eigenvalues --- 0.86386 Angle between quadratic step and forces= 43.67 degrees. ClnCor: largest displacement from symmetrization is 4.34D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000060 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 0.22539 0.00001 0.00000 -0.00015 -0.00021 0.22518 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77082 0.00005 0.00000 0.00020 0.00020 1.77102 Z2 -0.52590 0.00000 0.00000 0.00013 0.00007 -0.52583 X3 -1.53357 -0.00004 0.00000 -0.00017 -0.00017 -1.53374 Y3 -0.88541 -0.00002 0.00000 -0.00010 -0.00010 -0.88551 Z3 -0.52590 0.00000 0.00000 0.00013 0.00007 -0.52583 X4 1.53357 0.00004 0.00000 0.00017 0.00017 1.53374 Y4 -0.88541 -0.00002 0.00000 -0.00010 -0.00010 -0.88551 Z4 -0.52590 0.00000 0.00000 0.00013 0.00007 -0.52583 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.367254D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-039|Freq|RB3LYP|6-31G(d,p)|H3N1|TSA116| 02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||Title Card Required||0,1|N,0.,0.,0.11926912|H,-0.000000001,0.937074 98,-0.27829461|H,-0.8115307374,-0.4685374909,-0.27829461|H,0.811530738 4,-0.4685374891,-0.27829461||Version=EM64W-G09RevD.01|State=1-A1|HF=-5 6.5577686|RMSD=7.622e-010|RMSF=2.492e-005|ZeroPoint=0.0344458|Thermal= 0.0373087|Dipole=0.,0.,-0.7266358|DipoleDeriv=-0.3088584,0.,0.,0.,-0.3 088644,-0.0000042,0.,0.0000011,-0.5552285,0.1613409,0.,0.,0.,0.0445679 ,0.0938001,0.,0.1861955,0.1850724,0.0737599,-0.050563,-0.0812332,-0.05 05637,0.132148,-0.046899,-0.1612507,-0.093098,0.1850752,0.0737599,0.05 0563,0.0812332,0.0505637,0.132148,-0.046899,0.1612507,-0.093098,0.1850 752|Polar=9.8256708,0.,9.825622,0.,0.0000251,6.0687347|PG=C03V [C3(N1) ,3SGV(H1)]|NImag=0||0.63151105,0.,0.63151080,0.,-0.00000180,0.22834207 ,-0.06036473,0.,0.,0.05983073,0.,-0.36064211,0.11900109,0.,0.39661334, 0.,0.17865563,-0.07611450,0.,-0.14168558,0.07588690,-0.28557296,-0.130 02383,-0.10305739,0.00026719,0.00277722,-0.00242523,0.31241769,-0.1300 2406,-0.13543421,-0.05950009,-0.03439235,-0.01798581,-0.01848482,0.145 83115,0.14402638,-0.15471985,-0.08932737,-0.07611414,0.01479570,0.0113 4272,0.00011380,0.12270331,0.07084279,0.07588690,-0.28557296,0.1300238 3,0.10305739,0.00026719,-0.00277722,0.00242523,-0.02711231,0.01858479, 0.01722094,0.31241769,0.13002406,-0.13543421,-0.05950009,0.03439235,-0 .01798581,-0.01848482,-0.01858479,0.00939369,0.00714209,-0.14583115,0. 14402638,0.15471985,-0.08932737,-0.07611414,-0.01479570,0.01134272,0.0 0011380,-0.01722094,0.00714209,0.00011380,-0.12270331,0.07084279,0.075 88690||0.,0.,-0.00000885,0.,-0.00004949,0.00000295,0.00004286,0.000024 74,0.00000295,-0.00004286,0.00002474,0.00000295|||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:22:25 2019.