Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5216. 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 03-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\NH3\BD316_NH3_OPT631_FREQ4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= full ---------------------------------------------------------------------- 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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- NH3 631 freq4 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11924 H 0. 0.93717 -0.27823 H -0.81161 -0.46858 -0.27823 H 0.81161 -0.46858 -0.27823 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 0.119239 2 1 0 0.000000 0.937168 -0.278225 3 1 0 -0.811611 -0.468584 -0.278225 4 1 0 0.811611 -0.468584 -0.278225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623222 0.000000 4 H 1.017969 1.623222 1.623222 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 0.119239 2 1 0 0.000000 0.937168 -0.278225 3 1 0 -0.811611 -0.468584 -0.278225 4 1 0 0.811611 -0.468584 -0.278225 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7294799 293.7294799 190.3162607 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 11.8945707676 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) = -56.5577687304 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= 3.59D-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= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-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 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88555 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83049 2.09379 2.24224 Alpha virt. eigenvalues -- 2.24224 2.34638 2.34638 2.79261 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19853 3.42897 3.42897 3.90460 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16191 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35253 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23043 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45261 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28242 -0.06580 17 2S -0.00042 0.02021 0.00000 0.20978 -0.06993 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14703 -0.24458 -0.14121 -0.06580 22 2S -0.00042 0.02021 -0.18167 -0.10489 -0.06993 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14703 0.24458 -0.14121 -0.06580 27 2S -0.00042 0.02021 0.18167 -0.10489 -0.06993 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41597 0.00000 -0.34636 4 2PY 0.00000 -0.41597 0.00000 -0.34636 0.00000 5 2PZ -0.19607 0.00000 0.00000 0.00000 0.00000 6 3S 1.81057 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00230 0.00000 1.08771 8 3PY 0.00000 -1.00230 0.00000 1.08771 0.00000 9 3PZ -0.47378 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.11800 0.00000 11 4YY -0.04056 0.00623 0.00000 -0.11800 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.00000 0.13626 14 4XZ 0.00000 0.00000 -0.01449 0.00000 0.08631 15 4YZ 0.00000 0.01449 0.00000 0.08631 0.00000 16 2 H 1S -0.05315 0.10313 0.00000 -0.77132 0.00000 17 2S -0.91770 1.63193 0.00000 0.15056 0.00000 18 3PX 0.00000 0.00000 0.00805 0.00000 0.05411 19 3PY -0.00815 0.00013 0.00000 0.00832 0.00000 20 3PZ 0.00265 -0.00539 0.00000 0.01596 0.00000 21 3 H 1S -0.05315 -0.05157 0.08931 0.38566 0.66799 22 2S -0.91770 -0.81596 1.41329 -0.07528 -0.13039 23 3PX 0.00706 0.00355 0.00191 -0.01983 0.01977 24 3PY 0.00408 -0.00601 -0.00355 0.04267 -0.01983 25 3PZ 0.00265 0.00269 -0.00466 -0.00798 -0.01383 26 4 H 1S -0.05315 -0.05157 -0.08931 0.38566 -0.66799 27 2S -0.91770 -0.81596 -1.41329 -0.07528 0.13039 28 3PX -0.00706 -0.00355 0.00191 0.01983 0.01977 29 3PY 0.00408 -0.00601 0.00355 0.04267 0.01983 30 3PZ 0.00265 0.00269 0.00466 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87556 0.87556 0.88555 1.13373 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07922 2 2S -0.12801 0.00000 0.00000 -0.67791 -1.49875 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 -0.96690 0.00000 0.00000 0.07974 0.15967 6 3S -0.16743 0.00000 0.00000 1.06798 3.94919 7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000 8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000 9 3PZ 1.13534 0.00000 0.00000 0.05469 -0.74737 10 4XX -0.08155 0.14605 0.00000 0.05895 -0.37783 11 4YY -0.08155 -0.14605 0.00000 0.05895 -0.37783 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04249 13 4XY 0.00000 0.00000 -0.16864 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12871 0.00000 0.00000 15 4YZ 0.00000 0.12871 0.00000 0.00000 0.00000 16 2 H 1S 0.00346 -0.46188 0.00000 0.64627 -0.30292 17 2S 0.20537 1.58485 0.00000 -0.58628 -0.77971 18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000 19 3PY -0.05280 -0.14792 0.00000 0.11196 -0.01880 20 3PZ 0.00870 0.07698 0.00000 0.01077 -0.08701 21 3 H 1S 0.00346 0.23094 -0.40000 0.64627 -0.30292 22 2S 0.20537 -0.79242 1.37252 -0.58628 -0.77971 23 3PX 0.04573 -0.07980 0.10185 -0.09696 0.01628 24 3PY 0.02640 -0.00971 0.07980 -0.05598 0.00940 25 3PZ 0.00870 -0.03849 0.06667 0.01077 -0.08701 26 4 H 1S 0.00346 0.23094 0.40000 0.64627 -0.30292 27 2S 0.20537 -0.79242 -1.37252 -0.58628 -0.77971 28 3PX -0.04573 0.07980 0.10185 0.09696 -0.01628 29 3PY 0.02640 -0.00971 -0.07980 -0.05598 0.00940 30 3PZ 0.00870 -0.03849 -0.06667 0.01077 -0.08701 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41878 1.41878 1.83049 2.09379 2.24224 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65060 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 -0.15883 4 2PY 0.00000 0.01933 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 0.00000 1.92988 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.69179 8 3PY 0.00000 0.15545 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68228 0.00000 0.00000 10 4XX 0.00000 -0.35773 0.25682 0.00000 0.00000 11 4YY 0.00000 0.35773 0.25682 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87789 0.00000 0.00000 13 4XY -0.41308 0.00000 0.00000 0.00000 -0.44905 14 4XZ 0.51785 0.00000 0.00000 0.00000 -0.22623 15 4YZ 0.00000 0.51785 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07433 -0.47186 0.00000 0.00000 17 2S 0.00000 -0.02769 -0.28019 0.00000 0.00000 18 3PX -0.27504 0.00000 0.00000 0.58770 -0.34568 19 3PY 0.00000 0.10268 0.00654 0.00000 0.00000 20 3PZ 0.00000 0.26980 0.22797 0.00000 0.00000 21 3 H 1S 0.06437 0.03717 -0.47186 0.00000 0.45303 22 2S 0.02398 0.01384 -0.28019 0.00000 0.00455 23 3PX 0.00825 0.16356 -0.00566 -0.29385 -0.44022 24 3PY 0.16356 -0.18061 -0.00327 0.50897 -0.05458 25 3PZ -0.23365 -0.13490 0.22797 0.00000 0.30724 26 4 H 1S -0.06437 0.03717 -0.47186 0.00000 -0.45303 27 2S -0.02398 0.01384 -0.28019 0.00000 -0.00455 28 3PX 0.00825 -0.16356 0.00566 -0.29385 -0.44022 29 3PY -0.16356 -0.18061 -0.00327 -0.50897 0.05458 30 3PZ 0.23365 -0.13490 0.22797 0.00000 -0.30724 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24224 2.34638 2.34638 2.79261 2.95068 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15533 0.00000 3 2PX 0.00000 0.17572 0.00000 0.00000 0.03644 4 2PY -0.15883 0.00000 0.17572 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09995 0.00000 6 3S 0.00000 0.00000 0.00000 0.40953 0.00000 7 3PX 0.00000 0.06150 0.00000 0.00000 -0.37306 8 3PY 0.69179 0.00000 0.06150 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50874 0.00000 10 4XX -0.38888 0.00000 0.34864 -0.29377 0.00000 11 4YY 0.38888 0.00000 -0.34864 -0.29377 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76678 0.00000 13 4XY 0.00000 0.40257 0.00000 0.00000 -0.75887 14 4XZ 0.00000 0.58965 0.00000 0.00000 0.56645 15 4YZ -0.22623 0.00000 0.58965 0.00000 0.00000 16 2 H 1S -0.52312 0.00000 0.34204 -0.07342 0.00000 17 2S -0.00525 0.00000 -0.27317 -0.12524 0.00000 18 3PX 0.00000 -0.30570 0.00000 0.00000 0.79284 19 3PY -0.47174 0.00000 0.03877 0.30778 0.00000 20 3PZ -0.35477 0.00000 -0.58811 0.56269 0.00000 21 3 H 1S 0.26156 -0.29621 -0.17102 -0.07342 -0.00721 22 2S 0.00262 0.23658 0.13659 -0.12524 -0.13455 23 3PX -0.05458 -0.04735 0.14916 -0.26654 0.12265 24 3PY -0.37719 0.14916 -0.21958 -0.15389 -0.38693 25 3PZ 0.17739 0.50932 0.29405 0.56269 0.33509 26 4 H 1S 0.26156 0.29621 -0.17102 -0.07342 0.00721 27 2S 0.00262 -0.23658 0.13659 -0.12524 0.13455 28 3PX 0.05458 -0.04735 -0.14916 0.26654 0.12265 29 3PY -0.37719 -0.14916 -0.21958 -0.15389 0.38693 30 3PZ 0.17739 -0.50932 0.29405 0.56269 -0.33509 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95068 3.19853 3.42897 3.42897 3.90460 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72564 0.00000 0.00000 0.89693 3 2PX 0.00000 0.00000 0.84051 0.00000 0.00000 4 2PY -0.03644 0.00000 0.00000 0.84051 0.00000 5 2PZ 0.00000 -0.41194 0.00000 0.00000 0.39013 6 3S 0.00000 2.02298 0.00000 0.00000 2.56989 7 3PX 0.00000 0.00000 0.98054 0.00000 0.00000 8 3PY 0.37306 0.00000 0.00000 0.98054 0.00000 9 3PZ 0.00000 -0.40237 0.00000 0.00000 -0.18349 10 4XX 0.65720 -0.11246 0.00000 -0.82257 -1.76462 11 4YY -0.65720 -0.11246 0.00000 0.82257 -1.76462 12 4ZZ 0.00000 -0.69939 0.00000 0.00000 -1.34715 13 4XY 0.00000 0.00000 -0.94983 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88989 0.00000 0.00000 15 4YZ -0.56645 0.00000 0.00000 -0.88989 0.00000 16 2 H 1S -0.00833 -0.41679 0.00000 -1.04144 0.42436 17 2S -0.15537 -0.45541 0.00000 -0.64734 -0.38183 18 3PX 0.00000 0.00000 -0.08439 0.00000 0.00000 19 3PY 0.10075 0.66576 0.00000 1.10899 -0.43626 20 3PZ 0.38692 -0.28784 0.00000 -0.46427 0.25283 21 3 H 1S 0.00416 -0.41679 0.90191 0.52072 0.42436 22 2S 0.07768 -0.45541 0.56061 0.32367 -0.38183 23 3PX 0.38693 -0.57656 0.81064 0.51675 0.37781 24 3PY -0.56944 -0.33288 0.51675 0.21396 0.21813 25 3PZ -0.19346 -0.28784 0.40207 0.23213 0.25283 26 4 H 1S 0.00416 -0.41679 -0.90191 0.52072 0.42436 27 2S 0.07768 -0.45541 -0.56061 0.32367 -0.38183 28 3PX -0.38693 0.57656 0.81064 -0.51675 -0.37781 29 3PY -0.56944 -0.33288 -0.51675 0.21396 0.21813 30 3PZ -0.19346 -0.28784 -0.40207 0.23213 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63524 6 3S -0.21145 0.45690 0.00000 0.00000 0.30089 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 -0.04941 0.10652 0.00000 0.00000 0.51112 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 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 -0.10456 17 2S 0.00179 -0.00589 0.00000 0.20088 -0.08173 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 -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10456 22 2S 0.00179 -0.00589 -0.17396 -0.10044 -0.08173 23 3PX -0.00621 0.01199 -0.00195 -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 0.23420 -0.13522 -0.10456 27 2S 0.00179 -0.00589 0.17396 -0.10044 -0.08173 28 3PX 0.00621 -0.01199 -0.00195 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 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27934 0.00000 0.00000 0.41436 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 -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03265 0.00000 0.09668 -0.06526 -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 0.07486 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03265 -0.08373 -0.04834 -0.06526 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 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03265 0.08373 -0.04834 -0.06526 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 0.01533 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 0.00483 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 0.01459 0.00842 22 2S -0.00317 0.00483 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 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00483 -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 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 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 -0.02786 -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 -0.02786 -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 0.21142 22 2S 0.13363 0.09861 23 3PX 0.00861 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 -0.02786 -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 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00861 -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 0.39978 3 2PX 0.00000 0.00000 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63524 6 3S -0.03634 0.35433 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 0.26542 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 0.01324 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 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 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 0.01324 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 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41436 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 -0.02373 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 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -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 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 0.03590 0.01197 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 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 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 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 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 0.79170 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96720 6 3S 0.90995 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77848 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337973 0.337973 0.337973 2 H 0.337973 0.487758 -0.032370 -0.032370 3 H 0.337973 -0.032370 0.487758 -0.032370 4 H 0.337973 -0.032370 -0.032370 0.487758 Mulliken charges: 1 1 N -0.717025 2 H 0.239008 3 H 0.239008 4 H 0.239008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391063 2 H 0.130354 3 H 0.130354 4 H 0.130354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1592 YY= -6.1592 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6141 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7132 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189457076758D+01 E-N=-1.556686824770D+02 KE= 5.604587305309D+01 Symmetry A' KE= 5.342563445749D+01 Symmetry A" KE= 2.620238595596D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305681 21.960789 2 (A1)--O -0.844665 1.812561 3 (E)--O -0.450298 1.310119 4 (E)--O -0.450298 1.310119 5 (A1)--O -0.253181 1.629348 6 (A1)--V 0.079853 1.024127 7 (E)--V 0.169228 1.055074 8 (E)--V 0.169228 1.055074 9 (E)--V 0.678508 1.653209 10 (E)--V 0.678508 1.653209 11 (A1)--V 0.714368 2.707915 12 (E)--V 0.875556 2.900604 13 (E)--V 0.875556 2.900604 14 (A1)--V 0.885547 2.592148 15 (A1)--V 1.133735 2.048006 16 (E)--V 1.418779 2.413205 17 (E)--V 1.418779 2.413205 18 (A1)--V 1.830488 2.869808 19 (A2)--V 2.093787 2.922647 20 (E)--V 2.242237 3.248038 21 (E)--V 2.242237 3.248038 22 (E)--V 2.346381 3.392911 23 (E)--V 2.346381 3.392911 24 (A1)--V 2.792607 3.726821 25 (E)--V 2.950683 3.924528 26 (E)--V 2.950683 3.924528 27 (A1)--V 3.198531 5.751779 28 (E)--V 3.428974 5.351948 29 (E)--V 3.428974 5.351948 30 (A1)--V 3.904605 8.821277 Total kinetic energy from orbitals= 5.604587305309D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 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 --- -7.9447 -5.4530 -5.4526 0.0008 0.0035 0.0116 Low frequencies --- 1089.4132 1693.9304 1693.9304 Diagonal vibrational polarizability: 0.1277013 0.1277018 3.2996258 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 -- 1089.4132 1693.9304 1693.9304 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8251 1.7995 1.7995 IR Inten -- 145.4131 13.5560 13.5560 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 -- 3461.3906 3589.9313 3589.9314 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2514 8.2640 8.2640 IR Inten -- 1.0598 0.2702 0.2702 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 -- 6.14423 6.14423 9.48285 X -0.36820 0.92975 0.00000 Y 0.92975 0.36820 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09677 14.09677 9.13373 Rotational constants (GHZ): 293.72948 293.72948 190.31626 Zero-point vibrational energy 90428.9 (Joules/Mol) 21.61302 (Kcal/Mol) Vibrational temperatures: 1567.42 2437.18 2437.18 4980.16 5165.10 (Kelvin) 5165.10 Zero-point correction= 0.034443 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038250 Thermal correction to Gibbs Free Energy= 0.016404 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.410 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 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285027D-07 -7.545114 -17.373267 Total V=0 0.198299D+09 8.297321 19.105287 Vib (Bot) 0.144570D-15 -15.839921 -36.472766 Vib (V=0) 0.100580D+01 0.002513 0.005787 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713941D+02 1.853662 4.268215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000002478 2 1 0.000000000 0.000002087 0.000000826 3 1 -0.000001808 -0.000001044 0.000000826 4 1 0.000001808 -0.000001044 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002478 RMS 0.000001331 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 0.63160 Y1 0.00000 0.63160 Z1 0.00000 0.00000 0.22814 X2 -0.06038 0.00000 0.00000 0.05982 Y2 0.00000 -0.36068 0.11895 0.00000 0.39661 Z2 0.00000 0.17857 -0.07605 0.00000 -0.14163 X3 -0.28561 -0.13003 -0.10302 0.00028 0.00278 Y3 -0.13003 -0.13546 -0.05948 -0.03438 -0.01796 Z3 -0.15465 -0.08929 -0.07605 0.01479 0.01134 X4 -0.28561 0.13003 0.10302 0.00028 -0.00278 Y4 0.13003 -0.13546 -0.05948 0.03438 -0.01796 Z4 0.15465 -0.08929 -0.07605 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07584 X3 -0.00243 0.31241 Y3 -0.01847 0.14583 0.14402 Z3 0.00010 0.12265 0.07081 0.07584 X4 0.00243 -0.02709 0.01858 0.01721 0.31241 Y4 -0.01847 -0.01858 0.00940 0.00714 -0.14583 Z4 0.00010 -0.01721 0.00714 0.00010 -0.12265 Y4 Z4 Y4 0.14402 Z4 0.07081 0.07584 ITU= 0 Eigenvalues --- 0.09781 0.13741 0.13741 0.55434 0.86388 Eigenvalues --- 0.86388 Angle between quadratic step and forces= 23.16 degrees. ClnCor: largest displacement from symmetrization is 1.66D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. TrRot= 0.000000 0.000000 -0.000008 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 0.22533 0.00000 0.00000 -0.00002 -0.00003 0.22530 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77099 0.00000 0.00000 0.00002 0.00002 1.77101 Z2 -0.52577 0.00000 0.00000 0.00002 0.00001 -0.52576 X3 -1.53372 0.00000 0.00000 -0.00001 -0.00001 -1.53374 Y3 -0.88550 0.00000 0.00000 -0.00001 -0.00001 -0.88550 Z3 -0.52577 0.00000 0.00000 0.00002 0.00001 -0.52576 X4 1.53372 0.00000 0.00000 0.00001 0.00001 1.53374 Y4 -0.88550 0.00000 0.00000 -0.00001 -0.00001 -0.88550 Z4 -0.52577 0.00000 0.00000 0.00002 0.00001 -0.52576 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-9.004263D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|H3N1|BD316|03-Ma y-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine pop=full||NH3 631 freq4||0,1|N,0.,0.,0.119239|H,0.0000001478,0.9 37168,-0.278225|H,-0.8116113695,-0.468583872,-0.278225|H,0.8116112217, -0.468584128,-0.278225||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.557 7687|RMSD=9.347e-009|RMSF=1.331e-006|ZeroPoint=0.0344425|Thermal=0.037 3054|Dipole=0.,0.,-0.7264822|DipoleDeriv=-0.3088762,0.,0.,0.,-0.308877 4,0.0000009,0.,0.0000014,-0.5554349,0.1613306,0.,0.,0.,0.0445879,0.093 7776,0.,0.1861418,0.1851449,0.0737731,-0.0505514,-0.0812142,-0.0505513 ,0.1321449,-0.046889,-0.1612039,-0.0930712,0.185145,0.0737732,0.050551 5,0.0812142,0.0505513,0.1321449,-0.0468891,0.1612039,-0.0930712,0.1851 45|Polar=9.8262365,0.,9.8262316,0.,0.0000052,6.0677639|PG=C03V [C3(N1) ,3SGV(H1)]|NImag=0||0.63159727,0.,0.63159738,0.,-0.00000006,0.22814196 ,-0.06038338,-0.00000005,0.00000002,0.05982499,-0.00000005,-0.36068164 ,0.11895250,0.00000005,0.39661043,0.00000003,0.17857493,-0.07604734,-0 .00000002,-0.14162811,0.07583758,-0.28560705,-0.13003286,-0.10301590,0 .00027920,0.00278132,-0.00242613,0.31241411,-0.13003291,-0.13545787,-0 .05947622,-0.03438017,-0.01796439,-0.01847341,0.14583235,0.14402130,-0 .15465042,-0.08928743,-0.07604732,0.01478539,0.01133779,0.00010488,0.1 2265356,0.07081404,0.07583758,-0.28560697,0.13003291,0.10301588,0.0002 7921,-0.00278133,0.00242612,-0.02708620,0.01858075,0.01721151,0.312414 02,0.13003296,-0.13545795,-0.05947625,0.03438016,-0.01796440,-0.018473 42,-0.01858074,0.00940100,0.00713562,-0.14583240,0.14402139,0.15465039 ,-0.08928748,-0.07604732,-0.01478538,0.01133780,0.00010488,-0.01721151 ,0.00713562,0.00010488,-0.12265353,0.07081408,0.07583758||0.,0.,0.0000 0248,0.,-0.00000209,-0.00000083,0.00000181,0.00000104,-0.00000083,-0.0 0000181,0.00000104,-0.00000083|||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 13:16:26 2018.