Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6264. 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 22-May-2019 ****************************************** %chk=C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Compu ting\Inorganic\3rdyearlab\NH3\harrygemmill_nh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity 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=-5,140=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 Freq hg3117 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.74303 1.84211 0. H 1.07636 0.89929 0. H 1.07637 2.31351 0.8165 H 1.07637 2.31351 -0.8165 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 0.743034 1.842105 0.000000 2 1 0 1.076356 0.899292 0.000000 3 1 0 1.076373 2.313505 0.816497 4 1 0 1.076373 2.313505 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 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 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520302 311.9520302 188.0456775 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 12.0848827368 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= 2.82D-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) = -56.5566415540 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0081 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= 4.29D+00 1.28D+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= 2.34D-01 2.27D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 1.78D-03 1.29D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 1.80D-06 7.22D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.23D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 2.90D-13 1.90D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.06 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) (A1) (E) (E) (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 -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 1 1 N 1S 0.99270 -0.20210 0.00000 0.00000 -0.06602 2 2S 0.03471 0.41624 0.00000 0.00000 0.14016 3 2PX 0.00000 0.00000 0.00000 0.47990 0.00000 4 2PY 0.00000 0.00000 0.47990 0.00000 0.00000 5 2PZ -0.00130 -0.09535 0.00000 0.00000 0.56513 6 3S 0.00407 0.41059 0.00000 0.00000 0.30190 7 3PX 0.00000 0.00000 0.00000 0.22698 0.00000 8 3PY 0.00000 0.00000 0.22698 0.00000 0.00000 9 3PZ 0.00023 -0.04157 0.00000 0.00000 0.47463 10 4XX -0.00800 -0.00736 -0.01253 0.00000 0.00336 11 4YY -0.00800 -0.00736 0.01253 0.00000 0.00336 12 4ZZ -0.00820 -0.01280 0.00000 0.00000 -0.03300 13 4XY 0.00000 0.00000 0.00000 -0.01447 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02648 0.00000 15 4YZ 0.00000 0.00000 -0.02648 0.00000 0.00000 16 2 H 1S 0.00012 0.14915 0.28493 0.00000 -0.05605 17 2S -0.00047 0.02004 0.19990 0.00000 -0.05670 18 3PX 0.00000 0.00000 0.00000 0.01294 0.00000 19 3PY 0.00023 -0.01871 -0.00770 0.00000 0.00401 20 3PZ -0.00005 0.00446 0.00622 0.00000 0.01644 21 3 H 1S 0.00012 0.14915 -0.14247 -0.24676 -0.05605 22 2S -0.00047 0.02004 -0.09995 -0.17312 -0.05670 23 3PX -0.00020 0.01620 -0.00894 -0.00254 -0.00347 24 3PY -0.00012 0.00935 0.00778 -0.00894 -0.00200 25 3PZ -0.00005 0.00446 -0.00311 -0.00539 0.01644 26 4 H 1S 0.00012 0.14915 -0.14247 0.24676 -0.05605 27 2S -0.00047 0.02004 -0.09995 0.17312 -0.05670 28 3PX 0.00020 -0.01620 0.00894 -0.00254 0.00347 29 3PY -0.00012 0.00935 0.00778 0.00894 -0.00200 30 3PZ -0.00005 0.00446 -0.00311 0.00539 0.01644 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 1 1 N 1S -0.13160 0.00000 0.00000 0.00000 0.00000 2 2S 0.17383 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40686 0.00000 -0.36035 4 2PY 0.00000 -0.40686 0.00000 -0.36035 0.00000 5 2PZ -0.16578 0.00000 0.00000 0.00000 0.00000 6 3S 1.87732 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.04354 0.00000 1.19251 8 3PY 0.00000 -1.04354 0.00000 1.19251 0.00000 9 3PZ -0.40809 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04051 -0.00508 0.00000 0.12194 0.00000 11 4YY -0.04051 0.00508 0.00000 -0.12194 0.00000 12 4ZZ -0.03528 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00587 0.00000 0.14080 14 4XZ 0.00000 0.00000 -0.01449 0.00000 0.07206 15 4YZ 0.00000 0.01449 0.00000 0.07206 0.00000 16 2 H 1S -0.05297 0.09154 0.00000 -0.75819 0.00000 17 2S -0.93594 1.69399 0.00000 0.02748 0.00000 18 3PX 0.00000 0.00000 0.00836 0.00000 0.06002 19 3PY -0.00876 -0.00028 0.00000 0.00801 0.00000 20 3PZ 0.00208 -0.00467 0.00000 0.01522 0.00000 21 3 H 1S -0.05297 -0.04577 0.07928 0.37910 0.65661 22 2S -0.93594 -0.84700 1.46704 -0.01374 -0.02380 23 3PX 0.00758 0.00350 0.00230 -0.02252 0.02102 24 3PY 0.00438 -0.00634 -0.00350 0.04702 -0.02252 25 3PZ 0.00208 0.00233 -0.00404 -0.00761 -0.01318 26 4 H 1S -0.05297 -0.04577 -0.07928 0.37910 -0.65661 27 2S -0.93594 -0.84700 -1.46704 -0.01374 0.02380 28 3PX -0.00758 -0.00350 0.00230 0.02252 0.02102 29 3PY 0.00438 -0.00634 0.00350 0.04702 0.02252 30 3PZ 0.00208 0.00233 0.00404 -0.00761 0.01318 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 1 1 N 1S 0.01159 0.07974 0.00000 0.00000 -0.06844 2 2S -0.11510 -0.45671 0.00000 0.00000 -1.59671 3 2PX 0.00000 0.00000 0.00000 -0.87583 0.00000 4 2PY 0.00000 0.00000 0.87583 0.00000 0.00000 5 2PZ -0.97235 0.07040 0.00000 0.00000 0.14079 6 3S -0.15941 0.50497 0.00000 0.00000 4.13534 7 3PX 0.00000 0.00000 0.00000 1.55166 0.00000 8 3PY 0.00000 0.00000 -1.55166 0.00000 0.00000 9 3PZ 1.11999 0.11001 0.00000 0.00000 -0.62772 10 4XX -0.07204 0.12307 0.16874 0.00000 -0.35405 11 4YY -0.07204 0.12307 -0.16874 0.00000 -0.35405 12 4ZZ -0.03556 -0.20681 0.00000 0.00000 -0.10276 13 4XY 0.00000 0.00000 0.00000 -0.19484 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.12224 0.00000 15 4YZ 0.00000 0.00000 0.12224 0.00000 0.00000 16 2 H 1S 0.02290 0.67329 -0.46861 0.00000 -0.19679 17 2S 0.17072 -0.48392 1.60827 0.00000 -0.87167 18 3PX 0.00000 0.00000 0.00000 -0.04014 0.00000 19 3PY -0.04609 0.11414 -0.16261 0.00000 0.00744 20 3PZ 0.00118 0.01334 0.07025 0.00000 -0.06660 21 3 H 1S 0.02290 0.67329 0.23430 -0.40583 -0.19679 22 2S 0.17072 -0.48392 -0.80413 1.39280 -0.87167 23 3PX 0.03991 -0.09885 -0.08780 0.11193 -0.00644 24 3PY 0.02304 -0.05707 -0.01055 0.08780 -0.00372 25 3PZ 0.00118 0.01334 -0.03513 0.06084 -0.06660 26 4 H 1S 0.02290 0.67329 0.23430 0.40583 -0.19679 27 2S 0.17072 -0.48392 -0.80413 -1.39280 -0.87167 28 3PX -0.03991 0.09885 0.08780 0.11193 0.00644 29 3PY 0.02304 -0.05707 -0.01055 -0.08780 -0.00372 30 3PZ 0.00118 0.01334 -0.03513 -0.06084 -0.06660 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 1 1 N 1S 0.00000 0.00000 -0.06296 0.00000 0.00000 2 2S 0.00000 0.00000 -0.59179 0.00000 0.00000 3 2PX 0.01900 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01900 0.00000 0.00000 -0.13708 5 2PZ 0.00000 0.00000 -0.00651 0.00000 0.00000 6 3S 0.00000 0.00000 1.79253 0.00000 0.00000 7 3PX 0.15774 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15774 0.00000 0.00000 0.79392 9 3PZ 0.00000 0.00000 -0.57914 0.00000 0.00000 10 4XX 0.00000 -0.32101 0.27520 0.00000 -0.40666 11 4YY 0.00000 0.32101 0.27520 0.00000 0.40666 12 4ZZ 0.00000 0.00000 -0.89515 0.00000 0.00000 13 4XY -0.37067 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.55268 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.55268 0.00000 0.00000 -0.21344 16 2 H 1S 0.00000 -0.08017 -0.45947 0.00000 -0.57075 17 2S 0.00000 -0.03143 -0.24967 0.00000 -0.07584 18 3PX -0.24453 0.00000 0.00000 0.58716 0.00000 19 3PY 0.00000 0.08889 -0.01409 0.00000 -0.41460 20 3PZ 0.00000 0.29341 0.24251 0.00000 -0.34910 21 3 H 1S 0.06943 0.04009 -0.45947 0.00000 0.28538 22 2S 0.02722 0.01572 -0.24967 0.00000 0.03792 23 3PX 0.00553 0.14437 0.01220 -0.29358 -0.01168 24 3PY 0.14437 -0.16118 0.00704 0.50850 -0.39437 25 3PZ -0.25410 -0.14671 0.24251 0.00000 0.17455 26 4 H 1S -0.06943 0.04009 -0.45947 0.00000 0.28538 27 2S -0.02722 0.01572 -0.24967 0.00000 0.03792 28 3PX 0.00553 -0.14437 -0.01220 -0.29358 0.01168 29 3PY -0.14437 -0.16118 0.00704 -0.50850 -0.39437 30 3PZ 0.25410 -0.14671 0.24251 0.00000 0.17455 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 1 1 N 1S 0.00000 0.00000 0.00000 0.00733 0.00000 2 2S 0.00000 0.00000 0.00000 -0.07120 0.00000 3 2PX -0.13708 0.18295 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.18295 0.00000 -0.05372 5 2PZ 0.00000 0.00000 0.00000 -0.13538 0.00000 6 3S 0.00000 0.00000 0.00000 0.24741 0.00000 7 3PX 0.79392 0.04880 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.04880 0.00000 -0.46181 9 3PZ 0.00000 0.00000 0.00000 -0.44849 0.00000 10 4XX 0.00000 0.00000 0.35231 -0.26233 -0.61590 11 4YY 0.00000 0.00000 -0.35231 -0.26233 0.61590 12 4ZZ 0.00000 0.00000 0.00000 0.72763 0.00000 13 4XY -0.46957 0.40682 0.00000 0.00000 0.00000 14 4XZ -0.21344 0.62807 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.62807 0.00000 0.62159 16 2 H 1S 0.00000 0.00000 0.33698 -0.02511 0.04377 17 2S 0.00000 0.00000 -0.27007 -0.10654 0.25999 18 3PX -0.38762 -0.30123 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.06784 0.29516 -0.20069 20 3PZ 0.00000 0.00000 -0.61244 0.56491 -0.37787 21 3 H 1S 0.49428 -0.29184 -0.16849 -0.02511 -0.02189 22 2S 0.06568 0.23389 0.13503 -0.10654 -0.12999 23 3PX -0.40785 -0.02443 0.15981 -0.25561 -0.43660 24 3PY -0.01168 0.15981 -0.20896 -0.14758 0.55553 25 3PZ 0.30233 0.53039 0.30622 0.56491 0.18893 26 4 H 1S -0.49428 0.29184 -0.16849 -0.02511 -0.02189 27 2S -0.06568 -0.23389 0.13503 -0.10654 -0.12999 28 3PX -0.40785 -0.02443 -0.15981 0.25561 0.43660 29 3PY 0.01168 -0.15981 -0.20896 -0.14758 0.55553 30 3PZ -0.30233 -0.53039 0.30622 0.56491 0.18893 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 1 1 N 1S 0.00000 -0.21549 0.00000 0.00000 -0.42849 2 2S 0.00000 0.85058 0.00000 0.00000 0.79983 3 2PX -0.05372 0.00000 0.00000 -0.92747 0.00000 4 2PY 0.00000 0.00000 0.92747 0.00000 0.00000 5 2PZ 0.00000 -0.36289 0.00000 0.00000 0.37637 6 3S 0.00000 2.09506 0.00000 0.00000 2.52975 7 3PX -0.46181 0.00000 0.00000 -0.94328 0.00000 8 3PY 0.00000 0.00000 0.94328 0.00000 0.00000 9 3PZ 0.00000 -0.32369 0.00000 0.00000 -0.14880 10 4XX 0.00000 -0.12208 -0.93444 0.00000 -1.82255 11 4YY 0.00000 -0.12208 0.93444 0.00000 -1.82255 12 4ZZ 0.00000 -0.85315 0.00000 0.00000 -1.26003 13 4XY -0.71119 0.00000 0.00000 1.07900 0.00000 14 4XZ 0.62159 0.00000 0.00000 0.74519 0.00000 15 4YZ 0.00000 0.00000 -0.74519 0.00000 0.00000 16 2 H 1S 0.00000 -0.43143 -1.09144 0.00000 0.50519 17 2S 0.00000 -0.46149 -0.63324 0.00000 -0.38315 18 3PX 0.80760 0.00000 0.00000 -0.02520 0.00000 19 3PY 0.00000 0.66939 1.14984 0.00000 -0.49756 20 3PZ 0.00000 -0.26957 -0.40615 0.00000 0.25206 21 3 H 1S -0.03791 -0.43143 0.54572 -0.94521 0.50519 22 2S -0.22515 -0.46149 0.31662 -0.54840 -0.38315 23 3PX 0.05138 -0.57970 0.48698 -0.86868 0.43090 24 3PY -0.43660 -0.33469 0.30636 -0.48698 0.24878 25 3PZ 0.32724 -0.26957 0.20307 -0.35173 0.25206 26 4 H 1S 0.03791 -0.43143 0.54572 0.94521 0.50519 27 2S 0.22515 -0.46149 0.31662 0.54840 -0.38315 28 3PX 0.05138 0.57970 -0.48698 -0.86868 -0.43090 29 3PY 0.43660 -0.33469 0.30636 0.48698 0.24878 30 3PZ -0.32724 -0.26957 0.20307 0.35173 0.25206 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.11783 0.38821 3 2PX 0.00000 0.00000 0.46060 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ -0.03866 0.07895 0.00000 0.00000 0.65694 6 3S -0.19774 0.42672 0.00000 0.00000 0.26292 7 3PX 0.00000 0.00000 0.21785 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21785 0.00000 9 3PZ -0.04541 0.09847 0.00000 0.00000 0.54438 10 4XX -0.01336 -0.00574 0.00000 -0.01203 0.00522 11 4YY -0.01336 -0.00574 0.00000 0.01203 0.00522 12 4ZZ -0.00675 -0.02047 0.00000 0.00000 -0.03484 13 4XY 0.00000 0.00000 -0.01389 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02541 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02541 0.00000 16 2 H 1S -0.05266 0.10846 0.00000 0.27348 -0.09179 17 2S -0.00155 0.00076 0.00000 0.19187 -0.06790 18 3PX 0.00000 0.00000 0.01242 0.00000 0.00000 19 3PY 0.00749 -0.01444 0.00000 -0.00739 0.00810 20 3PZ -0.00407 0.00832 0.00000 0.00597 0.01773 21 3 H 1S -0.05266 0.10846 -0.23684 -0.13674 -0.09179 22 2S -0.00155 0.00076 -0.16616 -0.09593 -0.06790 23 3PX -0.00649 0.01250 -0.00244 -0.00858 -0.00701 24 3PY -0.00375 0.00722 -0.00858 0.00747 -0.00405 25 3PZ -0.00407 0.00832 -0.00517 -0.00299 0.01773 26 4 H 1S -0.05266 0.10846 0.23684 -0.13674 -0.09179 27 2S -0.00155 0.00076 0.16616 -0.09593 -0.06790 28 3PX 0.00649 -0.01250 -0.00244 0.00858 0.00701 29 3PY -0.00375 0.00722 0.00858 0.00747 -0.00405 30 3PZ -0.00407 0.00832 0.00517 -0.00299 0.01773 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.10304 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.25245 0.00000 0.00000 0.45400 10 4XX -0.00408 0.00000 -0.00569 0.00380 0.00057 11 4YY -0.00408 0.00000 0.00569 0.00380 -0.00006 12 4ZZ -0.03050 0.00000 0.00000 -0.03026 0.00010 13 4XY 0.00000 -0.00657 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01202 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01202 0.00000 0.00066 16 2 H 1S 0.08864 0.00000 0.12935 -0.06560 -0.00971 17 2S -0.01778 0.00000 0.09075 -0.05549 -0.00568 18 3PX 0.00000 0.00588 0.00000 0.00000 0.00000 19 3PY -0.01294 0.00000 -0.00350 0.00536 0.00049 20 3PZ 0.01359 0.00000 0.00283 0.01523 -0.00011 21 3 H 1S 0.08864 -0.11202 -0.06467 -0.06560 0.00100 22 2S -0.01778 -0.07859 -0.04537 -0.05549 0.00184 23 3PX 0.01121 -0.00115 -0.00406 -0.00464 -0.00003 24 3PY 0.00647 -0.00406 0.00353 -0.00268 -0.00034 25 3PZ 0.01359 -0.00245 -0.00141 0.01523 0.00012 26 4 H 1S 0.08864 0.11202 -0.06467 -0.06560 0.00100 27 2S -0.01778 0.07859 -0.04537 -0.05549 0.00184 28 3PX -0.01121 -0.00115 0.00406 0.00464 0.00003 29 3PY 0.00647 0.00406 0.00353 -0.00268 -0.00034 30 3PZ 0.01359 0.00245 -0.00141 0.01523 0.00012 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00010 0.00264 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00077 0.00140 15 4YZ -0.00066 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00457 -0.00012 0.00000 0.00000 -0.01509 17 2S 0.00434 0.00324 0.00000 0.00000 -0.01059 18 3PX 0.00000 0.00000 -0.00037 -0.00069 0.00000 19 3PY 0.00011 0.00021 0.00000 0.00000 0.00041 20 3PZ 0.00020 -0.00120 0.00000 0.00000 -0.00033 21 3 H 1S -0.00614 -0.00012 0.00714 0.01307 0.00754 22 2S -0.00317 0.00324 0.00501 0.00917 0.00529 23 3PX -0.00048 -0.00018 0.00007 0.00013 0.00047 24 3PY 0.00005 -0.00011 0.00026 0.00047 -0.00041 25 3PZ -0.00003 -0.00120 0.00016 0.00029 0.00016 26 4 H 1S -0.00614 -0.00012 -0.00714 -0.01307 0.00754 27 2S -0.00317 0.00324 -0.00501 -0.00917 0.00529 28 3PX 0.00048 0.00018 0.00007 0.00013 -0.00047 29 3PY 0.00005 -0.00011 -0.00026 -0.00047 -0.00041 30 3PZ -0.00003 -0.00120 -0.00016 -0.00029 0.00016 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.12625 0.08716 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.01042 -0.00428 0.00000 0.00085 20 3PZ 0.00303 0.00080 0.00000 -0.00013 0.00066 21 3 H 1S -0.03041 -0.04462 -0.00639 -0.00384 -0.00228 22 2S -0.04462 -0.03273 -0.00448 0.00034 -0.00293 23 3PX 0.00013 -0.00253 -0.00007 -0.00050 -0.00008 24 3PY 0.00745 0.00371 -0.00023 -0.00049 0.00011 25 3PZ -0.00228 -0.00293 -0.00014 0.00001 0.00054 26 4 H 1S -0.03041 -0.04462 0.00639 -0.00384 -0.00228 27 2S -0.04462 -0.03273 0.00448 0.00034 -0.00293 28 3PX -0.00013 0.00253 -0.00007 0.00050 0.00008 29 3PY 0.00745 0.00371 0.00023 -0.00049 0.00011 30 3PZ -0.00228 -0.00293 0.00014 0.00001 0.00054 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.12625 0.08716 23 3PX 0.00902 0.00371 0.00072 24 3PY 0.00521 0.00214 0.00022 0.00046 25 3PZ 0.00303 0.00080 0.00011 0.00007 0.00066 26 4 H 1S -0.03041 -0.04462 0.00652 -0.00361 -0.00228 27 2S -0.04462 -0.03273 0.00195 -0.00405 -0.00293 28 3PX -0.00652 -0.00195 -0.00070 -0.00013 -0.00006 29 3PY -0.00361 -0.00405 0.00013 0.00014 -0.00013 30 3PZ -0.00228 -0.00293 0.00006 -0.00013 0.00054 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.12625 0.08716 28 3PX -0.00902 -0.00371 0.00072 29 3PY 0.00521 0.00214 -0.00022 0.00046 30 3PZ 0.00303 0.00080 -0.00011 0.00007 0.00066 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.02618 0.38821 3 2PX 0.00000 0.00000 0.46060 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65694 6 3S -0.03399 0.33093 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28269 10 4XX -0.00067 -0.00365 0.00000 0.00000 0.00000 11 4YY -0.00067 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.01302 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 -0.00193 0.02934 0.00000 0.08656 0.01027 17 2S -0.00013 0.00033 0.00000 0.03524 0.00441 18 3PX 0.00000 0.00000 0.00195 0.00000 0.00000 19 3PY -0.00041 0.00452 0.00000 0.00243 0.00139 20 3PZ -0.00008 0.00092 0.00000 0.00103 0.00171 21 3 H 1S -0.00193 0.02934 0.06492 0.02164 0.01027 22 2S -0.00013 0.00033 0.02643 0.00881 0.00441 23 3PX -0.00031 0.00339 0.00051 0.00180 0.00104 24 3PY -0.00010 0.00113 0.00180 0.00026 0.00035 25 3PZ -0.00008 0.00092 0.00077 0.00026 0.00171 26 4 H 1S -0.00193 0.02934 0.06492 0.02164 0.01027 27 2S -0.00013 0.00033 0.02643 0.00881 0.00441 28 3PX -0.00031 0.00339 0.00051 0.00180 0.00104 29 3PY -0.00010 0.00113 0.00180 0.00026 0.00035 30 3PZ -0.00008 0.00092 0.00077 0.00026 0.00171 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.10304 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.45400 10 4XX -0.00273 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00273 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02044 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 0.03672 0.00000 0.06772 0.01214 -0.00146 17 2S -0.01264 0.00000 0.04574 0.00989 -0.00218 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00262 0.00000 0.00011 0.00053 -0.00007 20 3PZ 0.00097 0.00000 0.00028 0.00323 -0.00001 21 3 H 1S 0.03672 0.05079 0.01693 0.01214 0.00040 22 2S -0.01264 0.03430 0.01143 0.00989 0.00080 23 3PX 0.00196 -0.00004 0.00049 0.00040 -0.00001 24 3PY 0.00065 0.00049 0.00063 0.00013 -0.00010 25 3PZ 0.00097 0.00021 0.00007 0.00323 0.00003 26 4 H 1S 0.03672 0.05079 0.01693 0.01214 0.00040 27 2S -0.01264 0.03430 0.01143 0.00989 0.00080 28 3PX 0.00196 -0.00004 0.00049 0.00040 -0.00001 29 3PY 0.00065 0.00049 0.00063 0.00013 -0.00010 30 3PZ 0.00097 0.00021 0.00007 0.00323 0.00003 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00003 0.00264 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00221 -0.00002 0.00000 0.00000 0.00308 17 2S 0.00196 0.00127 0.00000 0.00000 0.00043 18 3PX 0.00000 0.00000 -0.00013 0.00008 0.00000 19 3PY -0.00003 -0.00005 0.00000 0.00000 0.00010 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00007 21 3 H 1S -0.00143 -0.00002 0.00179 0.00231 0.00077 22 2S -0.00127 0.00127 0.00025 0.00032 0.00011 23 3PX -0.00012 -0.00003 0.00002 0.00002 0.00007 24 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 25 3PZ 0.00000 0.00008 0.00002 -0.00005 -0.00002 26 4 H 1S -0.00143 -0.00002 0.00179 0.00231 0.00077 27 2S -0.00127 0.00127 0.00025 0.00032 0.00011 28 3PX -0.00012 -0.00003 0.00002 0.00002 0.00007 29 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 30 3PZ 0.00000 0.00008 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.08311 0.08716 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 21 3 H 1S -0.00101 -0.00842 0.00013 0.00013 0.00000 22 2S -0.00842 -0.01519 0.00027 -0.00003 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00025 0.00038 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00101 -0.00842 0.00013 0.00013 0.00000 27 2S -0.00842 -0.01519 0.00027 -0.00003 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00025 0.00038 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 0.21315 22 2S 0.08311 0.08716 23 3PX 0.00000 0.00000 0.00072 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 26 4 H 1S -0.00101 -0.00842 0.00026 0.00000 0.00000 27 2S -0.00842 -0.01519 0.00023 0.00000 0.00000 28 3PX 0.00026 0.00023 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 0.21315 27 2S 0.08311 0.08716 28 3PX 0.00000 0.00000 0.00072 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.77795 3 2PX 0.76453 4 2PY 0.76453 5 2PZ 0.99296 6 3S 0.87352 7 3PX 0.38911 8 3PY 0.38911 9 3PZ 0.81404 10 4XX -0.00795 11 4YY -0.00795 12 4ZZ -0.02726 13 4XY 0.00440 14 4XZ 0.00683 15 4YZ 0.00683 16 2 H 1S 0.52253 17 2S 0.20783 18 3PX 0.00448 19 3PY 0.01224 20 3PZ 0.00876 21 3 H 1S 0.52253 22 2S 0.20783 23 3PX 0.01030 24 3PY 0.00642 25 3PZ 0.00876 26 4 H 1S 0.52253 27 2S 0.20783 28 3PX 0.01030 29 3PY 0.00642 30 3PZ 0.00876 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677945 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.468394 2 H 0.156130 3 H 0.156131 4 H 0.156131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000002 Electronic spatial extent (au): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488273676D+01 E-N=-1.560985991561D+02 KE= 5.610338645420D+01 Symmetry A' KE= 5.345703832994D+01 Symmetry A" KE= 2.646348124262D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.296929 21.959020 2 (A1)--O -0.843751 1.829393 3 (E)--O -0.458704 1.323174 4 (E)--O -0.458704 1.323174 5 (A1)--O -0.242938 1.616933 6 (A1)--V 0.086375 1.023429 7 (E)--V 0.176879 1.023753 8 (E)--V 0.176879 1.023753 9 (E)--V 0.684444 1.659692 10 (E)--V 0.684444 1.659692 11 (A1)--V 0.716492 2.717183 12 (A1)--V 0.874509 2.526584 13 (E)--V 0.888267 2.917013 14 (E)--V 0.888267 2.917013 15 (A1)--V 1.114176 2.072682 16 (E)--V 1.432134 2.431233 17 (E)--V 1.432134 2.431233 18 (A1)--V 1.900501 2.947845 19 (A2)--V 2.083789 2.915823 20 (E)--V 2.220447 3.229441 21 (E)--V 2.220447 3.229441 22 (E)--V 2.427178 3.475941 23 (E)--V 2.427178 3.475941 24 (A1)--V 2.727331 3.660115 25 (E)--V 3.011369 3.992536 26 (E)--V 3.011369 3.992536 27 (A1)--V 3.269871 5.991650 28 (E)--V 3.440467 5.485064 29 (E)--V 3.440467 5.485064 30 (A1)--V 3.943524 8.677575 Total kinetic energy from orbitals= 5.610338645420D+01 Exact polarizability: 9.382 0.000 9.382 0.000 0.000 5.420 Approx polarizability: 11.300 0.000 11.300 0.000 0.000 6.194 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 --- -426.8524 -426.8509 -385.8927 -0.0077 -0.0013 0.0080 Low frequencies --- 790.4011 1653.0881 1653.0884 Diagonal vibrational polarizability: 0.1933767 0.1933783 9.3178063 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 -- 790.4011 1652.8659 1652.8662 Red. masses -- 1.1863 1.0708 1.0708 Frc consts -- 0.4367 1.7235 1.7235 IR Inten -- 216.3092 19.3775 19.3776 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 -0.18 -0.54 0.77 0.00 0.00 0.00 0.13 0.23 3 1 0.16 0.09 -0.54 0.10 -0.39 0.20 0.39 -0.55 -0.11 4 1 -0.16 0.09 -0.54 0.10 0.39 -0.20 -0.39 -0.55 -0.11 4 5 6 A1 E E Frequencies -- 3655.1014 3814.4739 3814.4740 Red. masses -- 1.0225 1.0930 1.0930 Frc consts -- 8.0482 9.3699 9.3699 IR Inten -- 0.0070 1.3515 1.3513 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.56 0.16 0.00 -0.77 0.27 0.02 0.00 0.00 3 1 0.48 0.28 0.16 -0.34 -0.18 -0.13 -0.57 -0.34 -0.23 4 1 -0.48 0.28 0.16 0.34 -0.18 -0.13 -0.57 0.34 0.23 ------------------- - 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 -- 5.78532 5.78532 9.59736 X -0.23978 0.97083 0.00000 Y 0.97083 0.23978 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.97132 14.97132 9.02476 Rotational constants (GHZ): 311.95203 311.95203 188.04568 Zero-point vibrational energy 91993.9 (Joules/Mol) 21.98707 (Kcal/Mol) Vibrational temperatures: 1137.21 2378.10 2378.10 5258.87 5488.17 (Kelvin) 5488.17 Zero-point correction= 0.035039 (Hartree/Particle) Thermal correction to Energy= 0.037958 Thermal correction to Enthalpy= 0.038902 Thermal correction to Gibbs Free Energy= 0.017035 Sum of electronic and zero-point Energies= -56.521603 Sum of electronic and thermal Energies= -56.518684 Sum of electronic and thermal Enthalpies= -56.517740 Sum of electronic and thermal Free Energies= -56.539607 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.819 6.715 46.023 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.355 Vibrational 22.041 0.754 0.228 Q Log10(Q) Ln(Q) Total Bot 0.146096D-07 -7.835361 -18.041586 Total V=0 0.191098D+09 8.281257 19.068299 Vib (Bot) 0.782286D-16 -16.106634 -37.086896 Vib (V=0) 0.102326D+01 0.009984 0.022989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.676282D+02 1.830128 4.214026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019937672 0.000000240 0.000000000 2 1 0.006645769 -0.010141042 -0.000000001 3 1 0.006645952 0.005070400 0.008782331 4 1 0.006645952 0.005070402 -0.008782330 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937672 RMS 0.008359285 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 0.16293 Y1 0.00000 0.73118 Z1 0.00000 0.00000 0.73118 X2 -0.05431 0.17980 0.00000 0.05668 Y2 0.12407 -0.42804 0.00000 -0.14473 0.45923 Z2 0.00000 0.00000 -0.05942 0.00000 0.00000 X3 -0.05431 -0.08990 -0.15572 -0.00119 0.01033 Y3 -0.06204 -0.15157 -0.15961 -0.01754 -0.01559 Z3 -0.10746 -0.15961 -0.33588 -0.00180 0.00432 X4 -0.05431 -0.08990 0.15572 -0.00119 0.01033 Y4 -0.06204 -0.15157 0.15961 -0.01754 -0.01559 Z4 0.10746 0.15961 -0.33588 0.00180 -0.00432 Z2 X3 Y3 Z3 X4 Z2 0.05581 X3 0.01429 0.05669 Y3 -0.03446 0.07237 0.15666 Z3 0.00181 0.12535 0.17468 0.35837 X4 -0.01429 -0.00119 0.00721 -0.01609 0.05669 Y4 0.03446 0.00721 0.01050 -0.01939 0.07237 Z4 0.00181 0.01609 0.01939 -0.02429 -0.12535 Y4 Z4 Y4 0.15666 Z4 -0.17468 0.35837 ITU= 0 Eigenvalues --- 0.05430 0.13327 0.13327 0.58614 0.99614 Eigenvalues --- 0.99614 Angle between quadratic step and forces= 57.93 degrees. ClnCor: largest displacement from symmetrization is 3.89D-07 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 2. TrRot= -0.040454 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.40413 -0.01994 0.00000 -0.09832 -0.13878 1.26535 Y1 3.48107 0.00000 0.00000 0.00000 0.00000 3.48108 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.03402 0.00665 0.00000 0.08671 0.04626 2.08028 Y2 1.69942 -0.01014 0.00000 0.02743 0.02743 1.72684 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.03405 0.00665 0.00000 0.08671 0.04626 2.08031 Y3 4.37189 0.00507 0.00000 -0.01372 -0.01371 4.35818 Z3 1.54295 0.00878 0.00000 -0.02375 -0.02375 1.51920 X4 2.03405 0.00665 0.00000 0.08671 0.04626 2.08031 Y4 4.37189 0.00507 0.00000 -0.01372 -0.01371 4.35818 Z4 -1.54295 -0.00878 0.00000 0.02375 0.02375 -1.51920 Item Value Threshold Converged? Maximum Force 0.019938 0.000450 NO RMS Force 0.008359 0.000300 NO Maximum Displacement 0.138777 0.001800 NO RMS Displacement 0.048249 0.001200 NO Predicted change in Energy=-1.427381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-010|Freq|RB3LYP|6-31G(d,p)|H3N1|HG3117 |22-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full||NH 3 Freq hg3117||0,1|N,0.74303405,1.8421051696,0.|H,1.07635594,0.8992921 5,-0.0000001227|H,1.0763729758,2.3135055501,0.81649661|H,1.0763729758, 2.3135057626,-0.8164964873||Version=EM64W-G09RevD.01|State=1-A1|HF=-56 .5566416|RMSD=3.670e-010|RMSF=8.359e-003|ZeroPoint=0.0350386|Thermal=0 .0379576|Dipole=0.6470772,-0.0000078,0.|DipoleDeriv=-0.7085408,0.00000 4,0.,-0.0000016,-0.348324,0.,0.,0.,-0.3483169,0.2361771,0.1600189,0.,0 .0819651,0.068558,0.,0.,0.,0.1636544,0.2361773,-0.0800115,-0.1385822,- 0.0409832,0.1398828,-0.0411745,-0.0709852,-0.0411748,0.0923327,0.23617 73,-0.0800115,0.1385822,-0.0409832,0.1398827,0.0411745,0.0709851,0.041 1748,0.0923328|Polar=5.4196464,0.0000461,9.3822494,0.,0.,9.3822789|PG= C03V [C3(N1),3SGV(H1)]|NImag=0||0.16292592,0.00000447,0.73118068,0.,0. ,0.73118141,-0.05430542,0.17980424,0.00000002,0.05668397,0.12407406,-0 .42803856,-0.00000005,-0.14473054,0.45922528,0.00000002,-0.00000005,-0 .05941877,-0.00000002,0.00000005,0.05580875,-0.05431058,-0.08990493,-0 .15572021,-0.00118928,0.01032876,0.01428557,0.05668920,-0.06203984,-0. 15157097,-0.15961372,-0.01753666,-0.01559352,-0.03445821,0.07236888,0. 15666022,-0.10745638,-0.15961406,-0.33588114,-0.00180208,0.00432249,0. 00180517,0.12534664,0.17468144,0.35836858,-0.05431058,-0.08990497,0.15 572019,-0.00118928,0.01032877,-0.01428556,-0.00118902,0.00720770,-0.01 608834,0.05668920,-0.06203987,-0.15157106,0.15961377,-0.01753666,-0.01 559352,0.03445821,0.00720769,0.01050439,-0.01939006,0.07236892,0.15666 031,0.10745636,0.15961411,-0.33588105,0.00180208,-0.00432250,0.0018051 7,0.01608835,0.01939006,-0.02429300,-0.12534662,-0.17468149,0.35836849 ||0.01993767,-0.00000024,0.,-0.00664577,0.01014104,0.,-0.00664595,-0.0 0507040,-0.00878233,-0.00664595,-0.00507040,0.00878233|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 14:07:42 2019.