Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5244. 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 15-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3_freq.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. 0.12039 H 0. 0.93615 -0.28091 H -0.81073 -0.46808 -0.28091 H 0.81073 -0.46808 -0.28091 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 0.120389 2 1 0 0.000000 0.936152 -0.280907 3 1 0 -0.810731 -0.468076 -0.280907 4 1 0 0.810731 -0.468076 -0.280907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018538 0.000000 3 H 1.018537 1.621463 0.000000 4 H 1.018537 1.621463 1.621462 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 0.120389 2 1 0 0.000000 0.936152 -0.280907 3 1 0 -0.810731 -0.468076 -0.280907 4 1 0 0.810731 -0.468076 -0.280907 --------------------------------------------------------------------- Rotational constants (GHZ): 292.9235590 292.9235590 190.7295830 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 11.8895401345 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) = -56.5577652314 A.U. after 9 cycles NFock= 9 Conv=0.80D-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=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= 4.74D+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= 3.67D-01 3.05D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.32D-03 2.04D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.42D-06 7.57D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.19D-09 1.30D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.79D-13 2.21D-07. InvSVY: IOpt=1 It= 1 EMax= 1.38D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.60 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 -- -14.30608 -0.84498 -0.44991 -0.44991 -0.25390 Alpha virt. eigenvalues -- 0.07958 0.16891 0.16891 0.67804 0.67804 Alpha virt. eigenvalues -- 0.71421 0.87510 0.87510 0.88664 1.13565 Alpha virt. eigenvalues -- 1.41798 1.41798 1.82645 2.09500 2.24449 Alpha virt. eigenvalues -- 2.24449 2.34214 2.34214 2.79738 2.94747 Alpha virt. eigenvalues -- 2.94747 3.19561 3.42955 3.42955 3.90269 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30608 -0.84498 -0.44991 -0.44991 -0.25390 1 1 N 1S 0.99274 -0.20016 0.00000 0.00000 -0.07715 2 2S 0.03460 0.41518 0.00000 0.00000 0.16318 3 2PX 0.00000 0.00000 0.47882 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47882 0.00000 5 2PZ -0.00147 -0.10881 0.00000 0.00000 0.55236 6 3S 0.00384 0.41220 0.00000 0.00000 0.35543 7 3PX 0.00000 0.00000 0.23059 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23059 0.00000 9 3PZ 0.00028 -0.04860 0.00000 0.00000 0.45120 10 4XX -0.00794 -0.00790 0.00000 -0.01174 0.00272 11 4YY -0.00794 -0.00790 0.00000 0.01174 0.00272 12 4ZZ -0.00809 -0.01056 0.00000 0.00000 -0.03788 13 4XY 0.00000 0.00000 -0.01356 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03003 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03003 0.00000 16 2 H 1S 0.00011 0.14702 0.00000 0.28229 -0.06635 17 2S -0.00041 0.02019 0.00000 0.21030 -0.07061 18 3PX 0.00000 0.00000 0.01313 0.00000 0.00000 19 3PY 0.00024 -0.01833 0.00000 -0.00703 0.00423 20 3PZ -0.00007 0.00526 0.00000 0.00691 0.01560 21 3 H 1S 0.00011 0.14702 -0.24447 -0.14114 -0.06635 22 2S -0.00041 0.02019 -0.18213 -0.10515 -0.07061 23 3PX -0.00021 0.01587 -0.00199 -0.00873 -0.00366 24 3PY -0.00012 0.00916 -0.00873 0.00809 -0.00212 25 3PZ -0.00007 0.00526 -0.00598 -0.00346 0.01560 26 4 H 1S 0.00011 0.14702 0.24447 -0.14114 -0.06635 27 2S -0.00041 0.02019 0.18213 -0.10515 -0.07061 28 3PX 0.00021 -0.01587 -0.00199 0.00873 0.00366 29 3PY -0.00012 0.00916 0.00873 0.00809 -0.00212 30 3PZ -0.00007 0.00526 0.00598 -0.00346 0.01560 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07958 0.16891 0.16891 0.67804 0.67804 1 1 N 1S -0.12753 0.00000 0.00000 0.00000 0.00000 2 2S 0.16683 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41636 -0.34574 0.00000 4 2PY 0.00000 -0.41636 0.00000 0.00000 -0.34574 5 2PZ -0.19770 0.00000 0.00000 0.00000 0.00000 6 3S 1.80804 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00027 1.08281 0.00000 8 3PY 0.00000 -1.00027 0.00000 0.00000 1.08281 9 3PZ -0.47775 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04058 -0.00627 0.00000 0.00000 0.11761 11 4YY -0.04058 0.00627 0.00000 0.00000 -0.11761 12 4ZZ -0.03119 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00725 0.13580 0.00000 14 4XZ 0.00000 0.00000 -0.01448 0.08710 0.00000 15 4YZ 0.00000 0.01448 0.00000 0.00000 0.08710 16 2 H 1S -0.05296 0.10370 0.00000 0.00000 -0.77182 17 2S -0.91709 1.62979 0.00000 0.00000 0.15633 18 3PX 0.00000 0.00000 0.00802 0.05362 0.00000 19 3PY -0.00811 0.00013 0.00000 0.00000 0.00824 20 3PZ 0.00270 -0.00542 0.00000 0.00000 0.01599 21 3 H 1S -0.05296 -0.05185 0.08981 0.66841 0.38591 22 2S -0.91709 -0.81490 1.41144 -0.13538 -0.07816 23 3PX 0.00702 0.00353 0.00190 0.01959 -0.01965 24 3PY 0.00405 -0.00598 -0.00353 -0.01965 0.04228 25 3PZ 0.00270 0.00271 -0.00469 -0.01385 -0.00799 26 4 H 1S -0.05296 -0.05185 -0.08981 -0.66841 0.38591 27 2S -0.91709 -0.81490 -1.41144 0.13538 -0.07816 28 3PX -0.00702 -0.00353 0.00190 0.01959 0.01965 29 3PY 0.00405 -0.00598 0.00353 0.01965 0.04228 30 3PZ 0.00270 0.00271 0.00469 0.01385 -0.00799 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71421 0.87510 0.87510 0.88664 1.13565 1 1 N 1S 0.01155 0.00000 0.00000 0.06711 -0.07985 2 2S -0.12897 0.00000 0.00000 -0.69185 -1.49129 3 2PX 0.00000 0.00000 -0.88787 0.00000 0.00000 4 2PY 0.00000 0.88787 0.00000 0.00000 0.00000 5 2PZ -0.96642 0.00000 0.00000 0.08112 0.16061 6 3S -0.16815 0.00000 0.00000 1.10293 3.93645 7 3PX 0.00000 0.00000 1.54890 0.00000 0.00000 8 3PY 0.00000 -1.54890 0.00000 0.00000 0.00000 9 3PZ 1.13657 0.00000 0.00000 0.04941 -0.75463 10 4XX -0.08206 0.14498 0.00000 0.05492 -0.37897 11 4YY -0.08206 -0.14498 0.00000 0.05492 -0.37897 12 4ZZ -0.04402 0.00000 0.00000 -0.21530 -0.03831 13 4XY 0.00000 0.00000 -0.16741 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12923 0.00000 0.00000 15 4YZ 0.00000 0.12923 0.00000 0.00000 0.00000 16 2 H 1S 0.00276 -0.46153 0.00000 0.64371 -0.30956 17 2S 0.20727 1.58418 0.00000 -0.59207 -0.77407 18 3PX 0.00000 0.00000 -0.03628 0.00000 0.00000 19 3PY -0.05320 -0.14717 0.00000 0.11200 -0.02066 20 3PZ 0.00910 0.07746 0.00000 0.01044 -0.08839 21 3 H 1S 0.00276 0.23076 -0.39970 0.64371 -0.30956 22 2S 0.20727 -0.79209 1.37194 -0.59207 -0.77407 23 3PX 0.04607 -0.07944 0.10131 -0.09699 0.01789 24 3PY 0.02660 -0.00958 0.07944 -0.05600 0.01033 25 3PZ 0.00910 -0.03873 0.06708 0.01044 -0.08839 26 4 H 1S 0.00276 0.23076 0.39970 0.64371 -0.30956 27 2S 0.20727 -0.79209 -1.37194 -0.59207 -0.77407 28 3PX -0.04607 0.07944 0.10131 0.09699 -0.01789 29 3PY 0.02660 -0.00958 -0.07944 -0.05600 0.01033 30 3PZ 0.00910 -0.03873 -0.06708 0.01044 -0.08839 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41798 1.41798 1.82645 2.09500 2.24449 1 1 N 1S 0.00000 0.00000 -0.06562 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65458 0.00000 0.00000 3 2PX 0.01956 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01956 0.00000 0.00000 -0.15934 5 2PZ 0.00000 0.00000 0.02064 0.00000 0.00000 6 3S 0.00000 0.00000 1.94185 0.00000 0.00000 7 3PX 0.15501 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15501 0.00000 0.00000 0.68603 9 3PZ 0.00000 0.00000 -0.68972 0.00000 0.00000 10 4XX 0.00000 -0.35967 0.25546 0.00000 -0.38815 11 4YY 0.00000 0.35967 0.25546 0.00000 0.38815 12 4ZZ 0.00000 0.00000 -0.87680 0.00000 0.00000 13 4XY -0.41531 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51559 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51559 0.00000 0.00000 -0.22658 16 2 H 1S 0.00000 -0.07384 -0.47344 0.00000 -0.52052 17 2S 0.00000 -0.02738 -0.28270 0.00000 -0.00145 18 3PX -0.27683 0.00000 0.00000 0.58780 0.00000 19 3PY 0.00000 0.10347 0.00773 0.00000 -0.47526 20 3PZ 0.00000 0.26826 0.22690 0.00000 -0.35509 21 3 H 1S 0.06395 0.03692 -0.47344 0.00000 0.26026 22 2S 0.02371 0.01369 -0.28270 0.00000 0.00073 23 3PX 0.00839 0.16467 -0.00669 -0.29390 -0.05727 24 3PY 0.16467 -0.18176 -0.00386 0.50905 -0.37608 25 3PZ -0.23232 -0.13413 0.22690 0.00000 0.17754 26 4 H 1S -0.06395 0.03692 -0.47344 0.00000 0.26026 27 2S -0.02371 0.01369 -0.28270 0.00000 0.00073 28 3PX 0.00839 -0.16467 0.00669 -0.29390 0.05727 29 3PY -0.16467 -0.18176 -0.00386 -0.50905 -0.37608 30 3PZ 0.23232 -0.13413 0.22690 0.00000 0.17754 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24449 2.34214 2.34214 2.79738 2.94747 1 1 N 1S 0.00000 0.00000 0.00000 0.00251 0.00000 2 2S 0.00000 0.00000 0.00000 -0.16142 0.00000 3 2PX -0.15934 0.17535 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17535 0.00000 -0.04040 5 2PZ 0.00000 0.00000 0.00000 -0.09765 0.00000 6 3S 0.00000 0.00000 0.00000 0.41796 0.00000 7 3PX 0.68603 0.06145 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.06145 0.00000 0.36863 9 3PZ 0.00000 0.00000 0.00000 -0.51269 0.00000 10 4XX 0.00000 0.00000 0.34875 -0.29601 0.65908 11 4YY 0.00000 0.00000 -0.34875 -0.29601 -0.65908 12 4ZZ 0.00000 0.00000 0.00000 0.77032 0.00000 13 4XY -0.44820 0.40270 0.00000 0.00000 0.00000 14 4XZ -0.22658 0.58795 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.58795 0.00000 -0.56359 16 2 H 1S 0.00000 0.00000 0.34278 -0.07630 -0.00724 17 2S 0.00000 0.00000 -0.27294 -0.12587 -0.14972 18 3PX -0.34301 -0.30571 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.03683 0.30769 0.09581 20 3PZ 0.00000 0.00000 -0.58673 0.56311 0.38730 21 3 H 1S 0.45078 -0.29685 -0.17139 -0.07630 0.00362 22 2S 0.00126 0.23638 0.13647 -0.12587 0.07486 23 3PX -0.44220 -0.04880 0.14832 -0.26646 0.38448 24 3PY -0.05727 0.14832 -0.22007 -0.15384 -0.57014 25 3PZ 0.30751 0.50813 0.29337 0.56311 -0.19365 26 4 H 1S -0.45078 0.29685 -0.17139 -0.07630 0.00362 27 2S -0.00126 -0.23638 0.13647 -0.12587 0.07486 28 3PX -0.44220 -0.04880 -0.14832 0.26646 -0.38448 29 3PY 0.05727 -0.14832 -0.22007 -0.15384 -0.57014 30 3PZ -0.30751 -0.50813 0.29337 0.56311 -0.19365 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.94747 3.19561 3.42955 3.42955 3.90269 1 1 N 1S 0.00000 -0.20346 0.00000 0.00000 -0.43114 2 2S 0.00000 0.72061 0.00000 0.00000 0.89996 3 2PX 0.04040 0.00000 0.00000 0.83701 0.00000 4 2PY 0.00000 0.00000 0.83701 0.00000 0.00000 5 2PZ 0.00000 -0.41553 0.00000 0.00000 0.39180 6 3S 0.00000 2.02138 0.00000 0.00000 2.57259 7 3PX -0.36863 0.00000 0.00000 0.98176 0.00000 8 3PY 0.00000 0.00000 0.98176 0.00000 0.00000 9 3PZ 0.00000 -0.40818 0.00000 0.00000 -0.18563 10 4XX 0.00000 -0.11375 -0.81654 0.00000 -1.76169 11 4YY 0.00000 -0.11375 0.81654 0.00000 -1.76169 12 4ZZ 0.00000 -0.68899 0.00000 0.00000 -1.35197 13 4XY -0.76104 0.00000 0.00000 -0.94286 0.00000 14 4XZ 0.56359 0.00000 0.00000 -0.89804 0.00000 15 4YZ 0.00000 0.00000 -0.89804 0.00000 0.00000 16 2 H 1S 0.00000 -0.41682 -1.04014 0.00000 0.42106 17 2S 0.00000 -0.45550 -0.64766 0.00000 -0.38193 18 3PX 0.79212 0.00000 0.00000 -0.08992 0.00000 19 3PY 0.00000 0.66600 1.10639 0.00000 -0.43352 20 3PZ 0.00000 -0.28816 -0.46856 0.00000 0.25307 21 3 H 1S -0.00627 -0.41682 0.52007 0.90078 0.42106 22 2S -0.12966 -0.45550 0.32383 0.56089 -0.38193 23 3PX 0.12617 -0.57677 0.51801 0.80731 0.37544 24 3PY -0.38448 -0.33300 0.20916 0.51801 0.21676 25 3PZ 0.33541 -0.28816 0.23428 0.40578 0.25307 26 4 H 1S 0.00627 -0.41682 0.52007 -0.90078 0.42106 27 2S 0.12966 -0.45550 0.32383 -0.56089 -0.38193 28 3PX 0.12617 0.57677 -0.51801 0.80731 -0.37544 29 3PY 0.38448 -0.33300 0.20916 -0.51801 0.21676 30 3PZ -0.33541 -0.28816 0.23428 -0.40578 0.25307 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06310 2 2S -0.12268 0.40040 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ -0.04459 0.08982 0.00000 0.00000 0.63390 6 3S -0.21222 0.45854 0.00000 0.00000 0.30294 7 3PX 0.00000 0.00000 0.22082 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22082 0.00000 9 3PZ -0.04962 0.10692 0.00000 0.00000 0.50903 10 4XX -0.01303 -0.00622 0.00000 -0.01124 0.00474 11 4YY -0.01303 -0.00622 0.00000 0.01124 0.00474 12 4ZZ -0.00599 -0.02169 0.00000 0.00000 -0.03953 13 4XY 0.00000 0.00000 -0.01298 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02876 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02876 0.00000 16 2 H 1S -0.04840 0.10043 0.00000 0.27033 -0.10529 17 2S 0.00199 -0.00631 0.00000 0.20139 -0.08240 18 3PX 0.00000 0.00000 0.01258 0.00000 0.00000 19 3PY 0.00716 -0.01382 0.00000 -0.00673 0.00866 20 3PZ -0.00465 0.00946 0.00000 0.00662 0.01608 21 3 H 1S -0.04840 0.10043 -0.23411 -0.13516 -0.10529 22 2S 0.00199 -0.00631 -0.17441 -0.10070 -0.08240 23 3PX -0.00620 0.01197 -0.00190 -0.00836 -0.00750 24 3PY -0.00358 0.00691 -0.00836 0.00775 -0.00433 25 3PZ -0.00465 0.00946 -0.00573 -0.00331 0.01608 26 4 H 1S -0.04840 0.10043 0.23411 -0.13516 -0.10529 27 2S 0.00199 -0.00631 0.17441 -0.10070 -0.08240 28 3PX 0.00620 -0.01197 -0.00190 0.00836 0.00750 29 3PY -0.00358 0.00691 0.00836 0.00775 -0.00433 30 3PZ -0.00465 0.00946 0.00573 -0.00331 0.01608 6 7 8 9 10 6 3S 0.59251 7 3PX 0.00000 0.10635 8 3PY 0.00000 0.00000 0.10635 9 3PZ 0.28068 0.00000 0.00000 0.41188 10 4XX -0.00464 0.00000 -0.00541 0.00321 0.00054 11 4YY -0.00464 0.00000 0.00541 0.00321 -0.00001 12 4ZZ -0.03570 0.00000 0.00000 -0.03316 0.00009 13 4XY 0.00000 -0.00625 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01385 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01385 0.00000 0.00071 16 2 H 1S 0.07404 0.00000 0.13019 -0.07416 -0.00931 17 2S -0.03355 0.00000 0.09699 -0.06568 -0.00563 18 3PX 0.00000 0.00606 0.00000 0.00000 0.00000 19 3PY -0.01210 0.00000 -0.00324 0.00560 0.00047 20 3PZ 0.01543 0.00000 0.00319 0.01356 -0.00016 21 3 H 1S 0.07404 -0.11275 -0.06509 -0.07416 0.00063 22 2S -0.03355 -0.08399 -0.04849 -0.06568 0.00177 23 3PX 0.01048 -0.00092 -0.00403 -0.00485 -0.00006 24 3PY 0.00605 -0.00403 0.00373 -0.00280 -0.00034 25 3PZ 0.01543 -0.00276 -0.00159 0.01356 0.00008 26 4 H 1S 0.07404 0.11275 -0.06509 -0.07416 0.00063 27 2S -0.03355 0.08399 -0.04849 -0.06568 0.00177 28 3PX -0.01048 -0.00092 0.00403 0.00485 0.00006 29 3PY 0.00605 0.00403 0.00373 -0.00280 -0.00034 30 3PZ 0.01543 0.00276 -0.00159 0.01356 0.00008 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00322 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00180 15 4YZ -0.00071 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00394 0.00192 0.00000 0.00000 -0.01695 17 2S 0.00424 0.00493 0.00000 0.00000 -0.01263 18 3PX 0.00000 0.00000 -0.00036 -0.00079 0.00000 19 3PY 0.00014 0.00006 0.00000 0.00000 0.00042 20 3PZ 0.00016 -0.00129 0.00000 0.00000 -0.00042 21 3 H 1S -0.00600 0.00192 0.00663 0.01468 0.00848 22 2S -0.00316 0.00493 0.00494 0.01094 0.00632 23 3PX -0.00047 -0.00005 0.00005 0.00012 0.00052 24 3PY 0.00004 -0.00003 0.00024 0.00052 -0.00049 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00192 -0.00663 -0.01468 0.00848 27 2S -0.00316 0.00493 -0.00494 -0.01094 0.00632 28 3PX 0.00047 0.00005 0.00005 0.00012 -0.00052 29 3PY 0.00004 -0.00003 -0.00024 -0.00052 -0.00049 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13404 0.09924 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00992 -0.00429 0.00000 0.00081 20 3PZ 0.00338 0.00092 0.00000 -0.00016 0.00064 21 3 H 1S -0.02766 -0.04406 -0.00642 -0.00397 -0.00247 22 2S -0.04406 -0.03344 -0.00478 0.00014 -0.00344 23 3PX 0.00023 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00754 0.00407 -0.00023 -0.00047 0.00014 25 3PZ -0.00247 -0.00344 -0.00016 -0.00001 0.00049 26 4 H 1S -0.02766 -0.04406 0.00642 -0.00397 -0.00247 27 2S -0.04406 -0.03344 0.00478 0.00014 -0.00344 28 3PX -0.00023 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00754 0.00407 0.00023 -0.00047 0.00014 30 3PZ -0.00247 -0.00344 0.00016 -0.00001 0.00049 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13404 0.09924 23 3PX 0.00859 0.00372 0.00069 24 3PY 0.00496 0.00215 0.00020 0.00046 25 3PZ 0.00338 0.00092 0.00014 0.00008 0.00064 26 4 H 1S -0.02766 -0.04406 0.00665 -0.00358 -0.00247 27 2S -0.04406 -0.03344 0.00227 -0.00421 -0.00344 28 3PX -0.00665 -0.00227 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00421 0.00013 0.00016 -0.00013 30 3PZ -0.00247 -0.00344 0.00009 -0.00013 0.00049 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13404 0.09924 28 3PX -0.00859 -0.00372 0.00069 29 3PY 0.00496 0.00215 -0.00020 0.00046 30 3PZ 0.00338 0.00092 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06310 2 2S -0.02726 0.40040 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63390 6 3S -0.03647 0.35560 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11467 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11467 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26434 10 4XX -0.00066 -0.00396 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00396 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01380 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 -0.00164 0.02589 0.00000 0.08049 0.01344 17 2S 0.00016 -0.00266 0.00000 0.03607 0.00633 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00406 0.00000 0.00202 0.00166 20 3PZ -0.00009 0.00119 0.00000 0.00127 0.00104 21 3 H 1S -0.00164 0.02589 0.06037 0.02012 0.01344 22 2S 0.00016 -0.00266 0.02705 0.00902 0.00633 23 3PX -0.00026 0.00305 0.00036 0.00162 0.00125 24 3PY -0.00009 0.00102 0.00162 0.00027 0.00042 25 3PZ -0.00009 0.00119 0.00095 0.00032 0.00104 26 4 H 1S -0.00164 0.02589 0.06037 0.02012 0.01344 27 2S 0.00016 -0.00266 0.02705 0.00902 0.00633 28 3PX -0.00026 0.00305 0.00036 0.00162 0.00125 29 3PY -0.00009 0.00102 0.00162 0.00027 0.00042 30 3PZ -0.00009 0.00119 0.00095 0.00032 0.00104 6 7 8 9 10 6 3S 0.59251 7 3PX 0.00000 0.10635 8 3PY 0.00000 0.00000 0.10635 9 3PZ 0.00000 0.00000 0.00000 0.41188 10 4XX -0.00311 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00311 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02393 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 0.03001 0.00000 0.06621 0.01617 -0.00133 17 2S -0.02356 0.00000 0.04795 0.01392 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00237 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00130 0.00000 0.00037 0.00260 -0.00001 21 3 H 1S 0.03001 0.04966 0.01655 0.01617 0.00024 22 2S -0.02356 0.03596 0.01199 0.01392 0.00075 23 3PX 0.00178 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00059 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00130 0.00027 0.00009 0.00260 0.00002 26 4 H 1S 0.03001 0.04966 0.01655 0.01617 0.00024 27 2S -0.02356 0.03596 0.01199 0.01392 0.00075 28 3PX 0.00178 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00059 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00130 0.00027 0.00009 0.00260 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00322 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00180 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00179 0.00038 0.00000 0.00000 0.00392 17 2S 0.00187 0.00192 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00001 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00132 0.00038 0.00155 0.00294 0.00098 22 2S -0.00125 0.00192 0.00024 0.00045 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 -0.00132 0.00038 0.00155 0.00294 0.00098 27 2S -0.00125 0.00192 0.00024 0.00045 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 0.21140 17 2S 0.08824 0.09924 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 -0.00846 0.00013 0.00014 0.00000 22 2S -0.00846 -0.01568 0.00029 -0.00001 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 -0.00846 0.00013 0.00014 0.00000 27 2S -0.00846 -0.01568 0.00029 -0.00001 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 0.21140 22 2S 0.08824 0.09924 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 -0.00846 0.00027 0.00000 0.00000 27 2S -0.00846 -0.01568 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 0.21140 27 2S 0.08824 0.09924 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 1.99199 2 2S 0.79248 3 2PX 0.75576 4 2PY 0.75576 5 2PZ 0.96564 6 3S 0.91182 7 3PX 0.39512 8 3PY 0.39512 9 3PZ 0.77619 10 4XX -0.00887 11 4YY -0.00887 12 4ZZ -0.02765 13 4XY 0.00386 14 4XZ 0.00881 15 4YZ 0.00881 16 2 H 1S 0.51668 17 2S 0.22019 18 3PX 0.00450 19 3PY 0.01162 20 3PZ 0.00836 21 3 H 1S 0.51668 22 2S 0.22019 23 3PX 0.00984 24 3PY 0.00628 25 3PZ 0.00836 26 4 H 1S 0.51668 27 2S 0.22019 28 3PX 0.00984 29 3PY 0.00628 30 3PZ 0.00836 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.704074 0.337295 0.337295 0.337295 2 H 0.337295 0.488907 -0.032427 -0.032427 3 H 0.337295 -0.032427 0.488907 -0.032427 4 H 0.337295 -0.032427 -0.032427 0.488907 Mulliken charges: 1 1 N -0.715958 2 H 0.238653 3 H 0.238653 4 H 0.238653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.386967 2 H 0.128988 3 H 0.128989 4 H 0.128989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8581 Tot= 1.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1712 YY= -6.1712 ZZ= -8.7145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8478 YY= 0.8478 ZZ= -1.6955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7630 ZZZ= -1.6238 XYY= 0.0000 XXY= -0.7630 XXZ= -0.8535 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8535 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7337 YYYY= -9.7337 ZZZZ= -9.7359 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3128 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2446 XXZZ= -3.2752 YYZZ= -3.2752 XXYZ= 0.3128 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.188954013451D+01 E-N=-1.556568908773D+02 KE= 5.604510243706D+01 Symmetry A' KE= 5.342529422514D+01 Symmetry A" KE= 2.619808211916D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.306080 21.960852 2 (A1)--O -0.844978 1.811719 3 (E)--O -0.449911 1.309904 4 (E)--O -0.449911 1.309904 5 (A1)--O -0.253900 1.630172 6 (A1)--V 0.079585 1.023649 7 (E)--V 0.168906 1.056449 8 (E)--V 0.168906 1.056449 9 (E)--V 0.678039 1.652738 10 (E)--V 0.678039 1.652738 11 (A1)--V 0.714211 2.706922 12 (E)--V 0.875101 2.899721 13 (E)--V 0.875101 2.899721 14 (A1)--V 0.886638 2.596117 15 (A1)--V 1.135645 2.048510 16 (E)--V 1.417977 2.412339 17 (E)--V 1.417977 2.412339 18 (A1)--V 1.826447 2.865526 19 (A2)--V 2.094995 2.923897 20 (E)--V 2.244489 3.250149 21 (E)--V 2.244489 3.250149 22 (E)--V 2.342137 3.388762 23 (E)--V 2.342137 3.388762 24 (A1)--V 2.797376 3.732143 25 (E)--V 2.947465 3.921408 26 (E)--V 2.947465 3.921408 27 (A1)--V 3.195613 5.743691 28 (E)--V 3.429549 5.347643 29 (E)--V 3.429549 5.347643 30 (A1)--V 3.902692 8.827871 Total kinetic energy from orbitals= 5.604510243706D+01 Exact polarizability: 9.840 0.000 9.840 0.000 0.000 6.111 Approx polarizability: 11.942 0.000 11.942 0.000 0.000 7.180 ******************************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 -14.16832 2 N 1 S Val( 2S) 1.53523 -0.57841 3 N 1 S Ryd( 3S) 0.00044 1.21046 4 N 1 S Ryd( 4S) 0.00000 3.72897 5 N 1 px Val( 2p) 1.37233 -0.16327 6 N 1 px Ryd( 3p) 0.00157 0.77542 7 N 1 py Val( 2p) 1.37233 -0.16327 8 N 1 py Ryd( 3p) 0.00157 0.77542 9 N 1 pz Val( 2p) 1.83034 -0.21398 10 N 1 pz Ryd( 3p) 0.00518 0.73537 11 N 1 dxy Ryd( 3d) 0.00015 2.40617 12 N 1 dxz Ryd( 3d) 0.00165 2.29865 13 N 1 dyz Ryd( 3d) 0.00165 2.29865 14 N 1 dx2y2 Ryd( 3d) 0.00015 2.40617 15 N 1 dz2 Ryd( 3d) 0.00196 2.07610 16 H 2 S Val( 1S) 0.62273 0.13495 17 H 2 S Ryd( 2S) 0.00094 0.57962 18 H 2 px Ryd( 2p) 0.00034 2.31830 19 H 2 py Ryd( 2p) 0.00053 2.93033 20 H 2 pz Ryd( 2p) 0.00066 2.40734 21 H 3 S Val( 1S) 0.62273 0.13495 22 H 3 S Ryd( 2S) 0.00094 0.57962 23 H 3 px Ryd( 2p) 0.00048 2.77732 24 H 3 py Ryd( 2p) 0.00039 2.47131 25 H 3 pz Ryd( 2p) 0.00066 2.40734 26 H 4 S Val( 1S) 0.62273 0.13495 27 H 4 S Ryd( 2S) 0.00094 0.57962 28 H 4 px Ryd( 2p) 0.00048 2.77732 29 H 4 py Ryd( 2p) 0.00039 2.47131 30 H 4 pz Ryd( 2p) 0.00066 2.40734 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12437 1.99982 6.11024 0.01432 8.12437 H 2 0.37479 0.00000 0.62273 0.00248 0.62521 H 3 0.37479 0.00000 0.62273 0.00248 0.62521 H 4 0.37479 0.00000 0.62273 0.00248 0.62521 ======================================================================= * Total * 0.00000 1.99982 7.97844 0.02175 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97844 ( 99.7305% of 8) Natural Minimal Basis 9.97825 ( 99.7825% of 10) Natural Rydberg Basis 0.02175 ( 0.2175% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.54)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 9.99423 0.00577 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99442 ( 99.930% of 8) ================== ============================ Total Lewis 9.99423 ( 99.942% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00577 ( 0.058% of 10) ================== ============================ Total non-Lewis 0.00577 ( 0.058% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99907) BD ( 1) N 1 - H 2 ( 68.82%) 0.8296* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) 0.0001 0.4973 0.0060 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2932 0.0053 0.0000 0.0000 -0.0283 -0.0087 0.0016 ( 31.18%) 0.5584* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0073 2. (1.99907) BD ( 1) N 1 - H 3 ( 68.82%) 0.8296* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) 0.0001 0.4973 0.0060 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2932 0.0053 0.0075 0.0245 0.0141 0.0043 0.0016 ( 31.18%) 0.5584* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0073 3. (1.99907) BD ( 1) N 1 - H 4 ( 68.82%) 0.8296* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) 0.0001 0.4973 0.0060 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2932 0.0053 -0.0075 -0.0245 0.0141 0.0043 0.0016 ( 31.18%) 0.5584* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0073 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. (1.99719) LP ( 1) N 1 s( 25.78%)p 2.87( 74.12%)d 0.00( 0.10%) 0.0001 0.5076 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.8595 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0312 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 4.38( 0.08%)d99.99( 99.90%) 16. (0.00113) RY*( 1) H 2 s( 73.43%)p 0.36( 26.57%) 0.0038 0.8569 0.0000 0.0009 -0.5155 17. (0.00045) RY*( 2) H 2 s( 25.95%)p 2.85( 74.05%) -0.0018 0.5094 0.0000 0.1513 0.8471 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( 0.71%)p99.99( 99.29%) 20. (0.00113) RY*( 1) H 3 s( 73.43%)p 0.36( 26.57%) 0.0038 0.8569 -0.0008 -0.0005 -0.5155 21. (0.00045) RY*( 2) H 3 s( 25.95%)p 2.85( 74.05%) -0.0018 0.5094 -0.1310 -0.0757 0.8471 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( 0.71%)p99.99( 99.29%) 24. (0.00113) RY*( 1) H 4 s( 73.43%)p 0.36( 26.57%) 0.0038 0.8569 0.0008 -0.0005 -0.5155 25. (0.00045) RY*( 2) H 4 s( 25.95%)p 2.85( 74.05%) -0.0018 0.5094 0.1310 -0.0757 0.8471 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( 0.71%)p99.99( 99.29%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.18%) 0.5584* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) ( 68.82%) -0.8296* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.18%) 0.5584* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) ( 68.82%) -0.8296* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.18%) 0.5584* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) ( 68.82%) -0.8296* 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 2 113.2 90.0 108.9 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.2 210.0 108.9 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.2 330.0 108.9 330.0 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 1.42 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.68 2.18 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.42 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.68 2.18 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.42 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.68 2.18 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 1.99907 -0.60366 2. BD ( 1) N 1 - H 3 1.99907 -0.60366 3. BD ( 1) N 1 - H 4 1.99907 -0.60366 4. CR ( 1) N 1 1.99982 -14.16791 5. LP ( 1) N 1 1.99719 -0.31948 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.21011 7. RY*( 2) N 1 0.00000 3.72897 8. RY*( 3) N 1 0.00000 0.77316 9. RY*( 4) N 1 0.00000 0.77316 10. RY*( 5) N 1 0.00000 0.73787 11. RY*( 6) N 1 0.00000 2.40416 12. RY*( 7) N 1 0.00000 2.29494 13. RY*( 8) N 1 0.00000 2.29471 14. RY*( 9) N 1 0.00000 2.40439 15. RY*( 10) N 1 0.00000 2.07757 16. RY*( 1) H 2 0.00113 1.10184 17. RY*( 2) H 2 0.00045 1.86077 18. RY*( 3) H 2 0.00034 2.31830 19. RY*( 4) H 2 0.00000 2.94608 20. RY*( 1) H 3 0.00113 1.10184 21. RY*( 2) H 3 0.00045 1.86077 22. RY*( 3) H 3 0.00034 2.31830 23. RY*( 4) H 3 0.00000 2.94608 24. RY*( 1) H 4 0.00113 1.10184 25. RY*( 2) H 4 0.00045 1.86077 26. RY*( 3) H 4 0.00034 2.31830 27. RY*( 4) H 4 0.00000 2.94608 28. BD*( 1) N 1 - H 2 0.00000 0.48470 29. BD*( 1) N 1 - H 3 0.00000 0.48470 30. BD*( 1) N 1 - H 4 0.00000 0.48470 ------------------------------- Total Lewis 9.99423 ( 99.9423%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00577 ( 0.0577%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0253 -0.0069 -0.0030 41.5002 61.8483 61.8549 Low frequencies --- 1102.3714 1695.4596 1695.4600 Diagonal vibrational polarizability: 0.1249080 0.1249091 3.1442021 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 -- 1102.3714 1695.4586 1695.4590 Red. masses -- 1.1795 1.0640 1.0640 Frc consts -- 0.8445 1.8021 1.8021 IR Inten -- 141.8623 13.2578 13.2580 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -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 0.23 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.23 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3455.8372 3582.2620 3582.2621 Red. masses -- 1.0276 1.0880 1.0880 Frc consts -- 7.2305 8.2262 8.2262 IR Inten -- 1.1765 0.3771 0.3772 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 -0.16 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.16 -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 -- 6.16113 6.16113 9.46230 X 0.19612 0.98058 0.00000 Y 0.98058 -0.19612 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.05810 14.05810 9.15357 Rotational constants (GHZ): 292.92356 292.92356 190.72958 Zero-point vibrational energy 90399.7 (Joules/Mol) 21.60605 (Kcal/Mol) Vibrational temperatures: 1586.06 2439.38 2439.38 4972.17 5154.07 (Kelvin) 5154.07 Zero-point correction= 0.034431 (Hartree/Particle) Thermal correction to Energy= 0.037293 Thermal correction to Enthalpy= 0.038237 Thermal correction to Gibbs Free Energy= 0.016391 Sum of electronic and zero-point Energies= -56.523334 Sum of electronic and thermal Energies= -56.520472 Sum of electronic and thermal Enthalpies= -56.519528 Sum of electronic and thermal Free Energies= -56.541374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.402 6.314 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.466 Vibrational 21.624 0.352 0.072 Q Log10(Q) Ln(Q) Total Bot 0.288788D-07 -7.539421 -17.360158 Total V=0 0.198565D+09 8.297903 19.106628 Vib (Bot) 0.146234D-15 -15.834950 -36.461321 Vib (V=0) 0.100548D+01 0.002374 0.005466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.715129D+02 1.854384 4.269877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000991843 2 1 0.000000000 -0.000077146 0.000330614 3 1 0.000066810 0.000038573 0.000330614 4 1 -0.000066810 0.000038573 0.000330614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991843 RMS 0.000332857 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 0.62730 Y1 0.00000 0.62730 Z1 0.00000 0.00000 0.23206 X2 -0.06026 0.00000 0.00000 0.05990 Y2 0.00000 -0.35794 0.11909 0.00000 0.39426 Z2 0.00000 0.17893 -0.07735 0.00000 -0.14188 X3 -0.28352 -0.12890 -0.10313 0.00018 0.00268 Y3 -0.12890 -0.13468 -0.05954 -0.03444 -0.01816 Z3 -0.15496 -0.08947 -0.07735 0.01481 0.01140 X4 -0.28352 0.12890 0.10313 0.00018 -0.00268 Y4 0.12890 -0.13468 -0.05954 0.03444 -0.01816 Z4 0.15496 -0.08947 -0.07735 -0.01481 0.01140 Z2 X3 Y3 Z3 X4 Z2 0.07695 X3 -0.00246 0.31067 Y3 -0.01853 0.14478 0.14349 Z3 0.00020 0.12287 0.07094 0.07695 X4 0.00246 -0.02733 0.01856 0.01728 0.31067 Y4 -0.01853 -0.01856 0.00935 0.00713 -0.14478 Z4 0.00020 -0.01728 0.00713 0.00020 -0.12287 Y4 Z4 Y4 0.14349 Z4 0.07094 0.07695 ITU= 0 Eigenvalues --- 0.09980 0.13753 0.13753 0.55455 0.85877 Eigenvalues --- 0.85877 Angle between quadratic step and forces= 41.30 degrees. ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 4. TrRot= 0.000000 0.000000 -0.001582 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 0.22750 -0.00099 0.00000 -0.00384 -0.00543 0.22208 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.76907 -0.00008 0.00000 0.00192 0.00192 1.77099 Z2 -0.53084 0.00033 0.00000 0.00339 0.00181 -0.52903 X3 -1.53206 0.00007 0.00000 -0.00167 -0.00167 -1.53373 Y3 -0.88454 0.00004 0.00000 -0.00096 -0.00096 -0.88550 Z3 -0.53084 0.00033 0.00000 0.00339 0.00181 -0.52903 X4 1.53206 -0.00007 0.00000 0.00167 0.00167 1.53373 Y4 -0.88454 0.00004 0.00000 -0.00096 -0.00096 -0.88550 Z4 -0.53084 0.00033 0.00000 0.00339 0.00181 -0.52903 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.005427 0.001800 NO RMS Displacement 0.002049 0.001200 NO Predicted change in Energy=-3.365830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|H3N1|HHC16|15-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Ti tle Card Required||0,1|N,0.,0.,0.120389|H,0.0000002069,0.936152,-0.280 907|H,-0.8107315173,-0.4680758208,-0.280907|H,0.8107313104,-0.46807617 92,-0.280907||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577652|RMSD= 7.979e-009|RMSF=3.329e-004|ZeroPoint=0.0344314|Thermal=0.037293|Dipole =0.,0.,-0.7310141|DipoleDeriv=-0.3071106,0.,0.,0.,-0.3071167,-0.000004 1,0.,0.0000012,-0.5466744,0.161324,0.,0.,0.,0.0434196,0.094425,0.,0.18 77075,0.1822211,0.0728945,-0.0510529,-0.0817744,-0.0510536,0.1318482,- 0.0472115,-0.1625603,-0.093854,0.1822239,0.0728945,0.0510529,0.0817744 ,0.0510536,0.1318482,-0.0472115,0.1625602,-0.0938541,0.1822239|Polar=9 .8398773,0.,9.8398269,0.,0.000027,6.1107098|PG=C03V [C3(N1),3SGV(H1)]| NImag=0||0.62729707,0.,0.62729686,0.,-0.00000176,0.23206061,-0.0602558 5,-0.00000007,0.00000003,0.05989876,-0.00000007,-0.35794169,0.11908659 ,0.00000007,0.39426252,0.00000004,0.17893290,-0.07735402,-0.00000003,- 0.14187796,0.07695072,-0.28352048,-0.12890163,-0.10313146,0.00017873,0 .00267675,-0.00246243,0.31067165,-0.12890185,-0.13467739,-0.05954283,- 0.03444145,-0.01816061,-0.01852726,0.14478372,0.14348964,-0.15496000,- 0.08946598,-0.07735366,0.01481387,0.01139615,0.00020165,0.12286993,0.0 7093895,0.07695072,-0.28352036,0.12890169,0.10313144,0.00017875,-0.002 67676,0.00246242,-0.02733029,0.01855911,0.01727630,0.31067152,0.128901 92,-0.13467750,-0.05954288,0.03444144,-0.01816062,-0.01852727,-0.01855 909,0.00934841,0.00713111,-0.14478379,0.14348976,0.15495996,-0.0894660 4,-0.07735366,-0.01481387,0.01139616,0.00020165,-0.01727629,0.00713111 ,0.00020165,-0.12286990,0.07093901,0.07695072||0.,0.,0.00099184,0.,0.0 0007715,-0.00033061,-0.00006681,-0.00003857,-0.00033061,0.00006681,-0. 00003857,-0.00033061|||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:44:40 2018.