Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1524. 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=\\icnas1.cc.ic.ac.uk\rkf16\2nd year labs\Inorganic comp\RKF_NH3_fre2.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; -------- NH3 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11924 H -0.89749 -0.26986 0.27822 H 0.21504 0.91217 0.27822 H 0.68246 -0.64231 0.27822 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 0.000001 -0.119237 2 1 0 -0.897490 -0.269864 0.278219 3 1 0 0.215035 0.912166 0.278223 4 1 0 0.682455 -0.642310 0.278219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017982 0.000000 3 H 1.017968 1.623240 0.000000 4 H 1.017978 1.623251 1.623230 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000001 -0.119237 2 1 0 -0.898813 -0.265424 0.278219 3 1 0 0.219541 0.911092 0.278223 4 1 0 0.679272 -0.645675 0.278219 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7300546 293.7235763 190.3121347 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 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 11.8944877854 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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. Keep R1 ints in memory in canonical form, NReq=990014. 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) = -56.5577694661 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 canonical form, NReq=967932. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.16D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.91D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.37D-14 1.23D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 61 with 12 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 (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88554 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83049 2.09378 2.24221 Alpha virt. eigenvalues -- 2.24223 2.34638 2.34638 2.79258 2.95067 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42895 3.42897 3.90460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O 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 0.22945 0.42022 0.00000 4 2PY 0.00000 0.00000 0.42022 -0.22946 0.00000 5 2PZ 0.00146 0.10803 0.00000 0.00000 0.55313 6 3S 0.00385 0.41233 -0.00001 0.00000 -0.35252 7 3PX 0.00000 0.00000 0.11043 0.20225 0.00000 8 3PY 0.00000 0.00000 0.20225 -0.11043 0.00000 9 3PZ -0.00028 0.04823 0.00000 0.00000 0.45261 10 4XX -0.00795 -0.00785 -0.01152 -0.00245 -0.00275 11 4YY -0.00795 -0.00785 0.01152 0.00245 -0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 0.03761 13 4XY 0.00000 0.00000 0.00283 -0.01331 0.00000 14 4XZ 0.00000 0.00000 0.01429 0.02617 0.00000 15 4YZ 0.00000 0.00000 0.02617 -0.01429 0.00000 16 2 H 1S 0.00011 0.14703 -0.20001 -0.19939 0.06580 17 2S -0.00042 0.02021 -0.14856 -0.14811 0.06994 18 3PX -0.00023 0.01759 -0.00743 -0.00217 0.00404 19 3PY -0.00007 0.00519 0.00745 -0.01032 0.00119 20 3PZ 0.00007 -0.00522 0.00487 0.00485 0.01563 21 3 H 1S 0.00011 0.14704 0.27268 -0.07352 0.06580 22 2S -0.00042 0.02021 0.20254 -0.05461 0.06993 23 3PX 0.00006 -0.00430 0.00172 0.01273 -0.00099 24 3PY 0.00023 -0.01783 -0.00744 -0.00117 -0.00410 25 3PZ 0.00007 -0.00522 -0.00664 0.00179 0.01563 26 4 H 1S 0.00011 0.14703 -0.07267 0.27291 0.06580 27 2S -0.00042 0.02021 -0.05398 0.20271 0.06993 28 3PX 0.00017 -0.01329 0.01005 -0.00264 -0.00306 29 3PY -0.00016 0.01263 0.00792 0.00716 0.00291 30 3PZ 0.00007 -0.00522 0.00177 -0.00664 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16922 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.40784 -0.08187 0.06656 -0.33990 4 2PY -0.00001 -0.08187 -0.40784 -0.33991 -0.06656 5 2PZ 0.19607 0.00000 0.00000 -0.00002 -0.00002 6 3S 1.81055 0.00001 -0.00005 0.00003 0.00002 7 3PX 0.00000 0.98269 -0.19728 -0.20903 1.06742 8 3PY -0.00001 -0.19728 -0.98269 1.06743 0.20904 9 3PZ 0.47377 0.00000 -0.00002 0.00003 0.00003 10 4XX -0.04056 0.00305 -0.00543 0.07310 0.09264 11 4YY -0.04056 -0.00305 0.00543 -0.07310 -0.09263 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00627 0.00352 -0.10697 0.08441 14 4XZ 0.00000 0.01420 -0.00285 0.01659 -0.08470 15 4YZ 0.00000 -0.00285 -0.01420 -0.08470 -0.01659 16 2 H 1S -0.05315 0.09123 -0.04811 0.07222 0.76795 17 2S -0.91771 1.44349 -0.76117 -0.01410 -0.14993 18 3PX 0.00782 0.00095 0.00208 -0.01451 0.00938 19 3PY 0.00231 -0.00364 -0.00682 0.05189 -0.00251 20 3PZ -0.00265 0.00476 -0.00251 0.00149 0.01589 21 3 H 1S -0.05315 -0.00395 0.10305 -0.70115 -0.32142 22 2S -0.91768 -0.06255 1.63074 0.13685 0.06273 23 3PX -0.00191 0.00782 0.00033 -0.02015 0.04864 24 3PY -0.00792 -0.00189 0.00006 0.01264 -0.00815 25 3PZ -0.00265 -0.00021 0.00538 -0.01451 -0.00665 26 4 H 1S -0.05315 -0.08727 -0.05495 0.62895 -0.44650 27 2S -0.91770 -1.38096 -0.86950 -0.12279 0.08716 28 3PX -0.00591 0.00287 -0.00475 0.01667 0.03390 29 3PY 0.00561 0.00319 -0.00489 0.02738 0.02866 30 3PZ -0.00265 -0.00456 -0.00287 0.01302 -0.00924 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87555 0.88554 1.13373 1 1 N 1S -0.01152 -0.00001 0.00003 0.06787 -0.07922 2 2S 0.12801 0.00009 -0.00027 -0.67787 -1.49877 3 2PX 0.00001 -0.87727 0.13409 -0.00017 0.00000 4 2PY 0.00002 0.13409 0.87727 -0.00032 0.00000 5 2PZ -0.96690 0.00001 -0.00002 -0.07973 -0.15967 6 3S 0.16743 -0.00014 0.00041 1.06790 3.94919 7 3PX -0.00002 1.53146 -0.23408 0.00028 0.00002 8 3PY -0.00003 -0.23408 -1.53146 0.00055 0.00001 9 3PZ 1.13534 0.00001 -0.00003 -0.05471 0.74734 10 4XX 0.08155 -0.07729 0.12394 0.05890 -0.37783 11 4YY 0.08156 0.07728 -0.12390 0.05902 -0.37783 12 4ZZ 0.04337 0.00003 -0.00008 -0.21488 -0.04250 13 4XY 0.00000 -0.14308 -0.08925 0.00002 0.00000 14 4XZ 0.00000 0.12722 -0.01945 0.00003 0.00000 15 4YZ 0.00000 -0.01945 -0.12723 0.00005 0.00000 16 2 H 1S -0.00347 -0.41820 0.19649 0.64614 -0.30290 17 2S -0.20537 1.43475 -0.67358 -0.58582 -0.77970 18 3PX -0.05064 0.12406 -0.06963 -0.10733 0.01802 19 3PY -0.01496 0.05274 0.01375 -0.03171 0.00532 20 3PZ 0.00870 -0.06968 0.03270 -0.01079 0.08701 21 3 H 1S -0.00344 0.03903 -0.45997 0.64647 -0.30290 22 2S -0.20537 -0.13412 1.57893 -0.58689 -0.77974 23 3PX 0.01237 -0.03229 -0.03751 0.02624 -0.00440 24 3PY 0.05133 0.02065 -0.14252 0.10890 -0.01827 25 3PZ 0.00870 0.00652 -0.07670 -0.01073 0.08701 26 4 H 1S -0.00345 0.37892 0.26424 0.64623 -0.30290 27 2S -0.20537 -1.30040 -0.90602 -0.58609 -0.77971 28 3PX 0.03827 0.07365 0.08186 0.08112 -0.01362 29 3PY -0.03638 -0.09868 -0.03665 -0.07713 0.01295 30 3PZ 0.00870 0.06316 0.04399 -0.01078 0.08701 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83049 2.09378 2.24221 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S -0.00001 0.00000 -0.65059 0.00000 -0.00001 3 2PX -0.01932 0.00079 0.00000 -0.00001 -0.15847 4 2PY -0.00079 -0.01931 0.00000 0.00001 0.01100 5 2PZ 0.00000 0.00000 -0.01946 0.00000 0.00000 6 3S 0.00001 0.00000 1.92981 0.00000 0.00003 7 3PX -0.15532 0.00633 0.00000 0.00002 0.69013 8 3PY -0.00633 -0.15533 0.00000 -0.00002 -0.04792 9 3PZ 0.00000 0.00000 0.68226 0.00000 0.00001 10 4XX 0.24386 0.26172 0.25683 0.00000 -0.23226 11 4YY -0.24387 -0.26173 0.25681 0.00000 0.23226 12 4ZZ 0.00001 0.00001 -0.87789 0.00000 -0.00001 13 4XY 0.30221 -0.28160 0.00000 -0.00002 -0.36019 14 4XZ 0.51743 -0.02109 0.00000 0.00001 0.22572 15 4YZ 0.02109 0.51743 0.00000 -0.00001 -0.01567 16 2 H 1S -0.07209 -0.01813 -0.47185 0.00001 0.49025 17 2S -0.02685 -0.00676 -0.28016 0.00000 0.00490 18 3PX -0.07650 -0.09956 -0.00626 -0.16646 -0.45813 19 3PY -0.09254 0.24872 -0.00185 0.56365 -0.00953 20 3PZ -0.26165 -0.06581 -0.22798 -0.00001 -0.33244 21 3 H 1S 0.02034 0.07150 -0.47184 0.00001 -0.08703 22 2S 0.00757 0.02663 -0.28018 0.00000 -0.00088 23 3PX 0.25060 -0.09631 0.00154 0.57134 -0.34976 24 3PY -0.08929 -0.07839 0.00636 -0.13766 0.00356 25 3PZ 0.07383 0.25951 -0.22797 -0.00001 0.05901 26 4 H 1S 0.05175 -0.05336 -0.47185 -0.00002 -0.40323 27 2S 0.01927 -0.01988 -0.28017 0.00000 -0.00404 28 3PX 0.08422 0.18534 0.00474 -0.40491 -0.41525 29 3PY 0.19236 0.08799 -0.00450 -0.42596 0.09090 30 3PZ 0.18783 -0.19369 -0.22797 0.00001 0.27342 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34638 2.34638 2.79258 2.95067 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S -0.00001 0.00000 0.00000 -0.15532 0.00001 3 2PX -0.01100 0.16110 0.07017 0.00000 -0.00124 4 2PY -0.15846 -0.07017 0.16110 0.00000 0.03641 5 2PZ 0.00000 0.00000 0.00000 0.09995 0.00000 6 3S 0.00005 0.00000 -0.00003 0.40950 -0.00001 7 3PX 0.04792 0.05643 0.02457 -0.00001 0.01274 8 3PY 0.69013 -0.02457 0.05640 -0.00001 -0.37285 9 3PZ 0.00002 0.00000 0.00000 0.50873 -0.00001 10 4XX -0.31192 0.10254 0.33320 -0.29377 -0.48374 11 4YY 0.31192 -0.10254 -0.33320 -0.29375 0.48376 12 4ZZ -0.00001 0.00000 0.00001 0.76676 -0.00002 13 4XY 0.26818 0.38473 -0.11842 0.00000 0.51365 14 4XZ 0.01567 -0.54058 -0.23546 0.00000 0.01935 15 4YZ 0.22570 0.23546 -0.54059 -0.00001 -0.56612 16 2 H 1S 0.18254 -0.26202 -0.21978 -0.07342 -0.00208 17 2S 0.00182 0.20930 0.17556 -0.12525 -0.03889 18 3PX -0.06614 -0.02717 0.09023 -0.29518 -0.24158 19 3PY -0.35730 0.19682 -0.21758 -0.08715 0.72902 20 3PZ -0.12381 -0.45062 -0.37795 -0.56268 -0.09684 21 3 H 1S -0.51585 -0.05932 0.33685 -0.07342 0.00803 22 2S -0.00518 0.04738 -0.26903 -0.12523 0.14973 23 3PX -0.05305 -0.29428 -0.04261 0.07211 -0.22879 24 3PY -0.46568 0.06399 0.04954 0.29921 -0.04475 25 3PZ 0.34981 -0.10200 0.57920 -0.56270 0.37285 26 4 H 1S 0.33327 0.32135 -0.11705 -0.07342 -0.00594 27 2S 0.00333 -0.25668 0.09349 -0.12524 -0.11083 28 3PX 0.03425 -0.04569 -0.20752 0.22309 0.43492 29 3PY -0.40019 -0.10092 -0.19905 -0.21203 0.35322 30 3PZ -0.22602 0.55262 -0.20126 -0.56269 -0.27598 26 27 28 29 30 V V V V V Eigenvalues -- 2.95068 3.19852 3.42895 3.42897 3.90460 1 1 N 1S 0.00000 -0.20401 0.00000 -0.00001 -0.43094 2 2S 0.00001 0.72561 0.00002 0.00006 0.89695 3 2PX 0.03641 -0.00001 0.83624 0.08423 -0.00001 4 2PY 0.00125 -0.00002 -0.08422 0.83627 -0.00001 5 2PZ 0.00000 0.41191 0.00001 0.00003 -0.39011 6 3S -0.00001 2.02297 0.00005 0.00010 2.56987 7 3PX -0.37285 -0.00002 0.97561 0.09826 0.00000 8 3PY -0.01274 -0.00004 -0.09826 0.97560 0.00000 9 3PZ -0.00001 0.40236 0.00001 0.00003 0.18349 10 4XX -0.44484 -0.11239 -0.47054 -0.67472 -1.76462 11 4YY 0.44485 -0.11250 0.47053 0.67470 -1.76462 12 4ZZ -0.00001 -0.69941 -0.00001 -0.00002 -1.34714 13 4XY -0.55859 0.00000 -0.77909 0.54334 0.00000 14 4XZ -0.56612 -0.00001 0.88538 0.08918 -0.00001 15 4YZ -0.01934 -0.00003 -0.08917 0.88538 -0.00001 16 2 H 1S -0.00807 -0.41681 0.96416 0.39352 0.42434 17 2S -0.15043 -0.45542 0.59932 0.24461 -0.38182 18 3PX -0.03736 -0.63853 0.97566 0.42402 0.41839 19 3PY -0.21794 -0.18856 0.32136 0.04377 0.12355 20 3PZ -0.37459 0.28785 -0.42982 -0.17543 -0.25282 21 3 H 1S 0.00223 -0.41674 -0.14128 -1.03183 0.42437 22 2S 0.04153 -0.45538 -0.08782 -0.64137 -0.38183 23 3PX 0.73642 0.15594 -0.04603 0.26852 -0.10220 24 3PY -0.20515 0.64719 0.16585 1.06551 -0.42413 25 3PZ 0.10344 0.28782 0.06298 0.45999 -0.25283 26 4 H 1S 0.00584 -0.41679 -0.82292 0.63821 0.42434 27 2S 0.10889 -0.45541 -0.51153 0.39670 -0.38182 28 3PX 0.33845 0.48255 0.59954 -0.53853 -0.31620 29 3PY 0.45855 -0.45869 -0.64123 0.41990 0.30057 30 3PZ 0.27118 0.28784 0.36685 -0.28451 -0.25282 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 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.04429 -0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45690 0.00000 0.00000 -0.30088 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 -0.00735 -0.00856 -0.00476 11 4YY -0.01305 -0.00618 0.00735 0.00856 -0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 0.03927 13 4XY 0.00000 0.00000 -0.00988 0.00848 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 -0.25936 -0.07659 0.10456 17 2S 0.00179 -0.00589 -0.19265 -0.05689 0.08173 18 3PX -0.00688 0.01328 -0.00523 -0.00525 0.00827 19 3PY -0.00203 0.00392 -0.00525 0.01100 0.00244 20 3PZ 0.00462 -0.00939 0.00631 0.00186 0.01617 21 3 H 1S -0.04860 0.10083 0.06335 0.26291 0.10456 22 2S 0.00179 -0.00589 0.04706 0.19528 0.08173 23 3PX 0.00168 -0.00324 0.01149 -0.00440 -0.00202 24 3PY 0.00697 -0.01346 -0.00440 -0.00572 -0.00839 25 3PZ 0.00462 -0.00939 -0.00154 -0.00640 0.01617 26 4 H 1S -0.04860 0.10083 0.19601 -0.18632 0.10456 27 2S 0.00179 -0.00589 0.14559 -0.13840 0.08173 28 3PX 0.00520 -0.01004 0.00240 0.00965 -0.00625 29 3PY -0.00494 0.00954 0.00965 0.00337 0.00594 30 3PZ 0.00462 -0.00939 -0.00477 0.00453 0.01617 6 7 8 9 10 6 3S 0.58859 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ -0.27933 0.00000 0.00000 0.41437 10 4XX -0.00459 -0.00354 -0.00412 -0.00324 0.00054 11 4YY -0.00459 0.00354 0.00412 -0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 0.03302 0.00009 13 4XY 0.00000 -0.00476 0.00408 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 -0.00046 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00053 16 2 H 1S 0.07486 -0.12483 -0.03686 0.07375 0.00291 17 2S -0.03264 -0.09272 -0.02738 0.06526 0.00345 18 3PX 0.01165 -0.00252 -0.00253 0.00536 -0.00011 19 3PY 0.00344 -0.00253 0.00529 0.00158 -0.00021 20 3PZ -0.01533 0.00304 0.00090 0.01365 -0.00014 21 3 H 1S 0.07486 0.03049 0.12653 0.07375 -0.00860 22 2S -0.03265 0.02265 0.09399 0.06525 -0.00510 23 3PX -0.00285 0.00553 -0.00212 -0.00131 -0.00003 24 3PY -0.01181 -0.00212 -0.00275 -0.00543 0.00048 25 3PZ -0.01533 -0.00074 -0.00308 0.01365 0.00014 26 4 H 1S 0.07486 0.09434 -0.08967 0.07375 -0.00233 27 2S -0.03265 0.07007 -0.06661 0.06526 -0.00044 28 3PX -0.00880 0.00115 0.00465 -0.00405 0.00000 29 3PY 0.00837 0.00465 0.00162 0.00385 -0.00043 30 3PZ -0.01533 -0.00230 0.00218 0.01365 -0.00001 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 0.00046 0.00000 -0.00062 0.00178 15 4YZ 0.00053 0.00000 0.00053 0.00000 0.00178 16 2 H 1S -0.00826 0.00180 0.00417 -0.01616 -0.00477 17 2S -0.00485 0.00483 0.00310 -0.01200 -0.00354 18 3PX -0.00048 -0.00007 0.00002 -0.00033 -0.00033 19 3PY 0.00003 -0.00002 0.00032 -0.00033 0.00069 20 3PZ 0.00013 0.00129 -0.00010 0.00039 0.00012 21 3 H 1S 0.00325 0.00180 0.00350 0.00395 0.01638 22 2S 0.00370 0.00483 0.00260 0.00293 0.01216 23 3PX 0.00017 0.00002 -0.00033 0.00072 -0.00027 24 3PY 0.00012 0.00007 -0.00001 -0.00027 -0.00036 25 3PZ -0.00015 0.00129 -0.00009 -0.00010 -0.00040 26 4 H 1S -0.00301 0.00180 -0.00767 0.01221 -0.01161 27 2S -0.00095 0.00483 -0.00570 0.00907 -0.00862 28 3PX 0.00044 0.00005 0.00013 0.00015 0.00060 29 3PY 0.00001 -0.00005 -0.00015 0.00060 0.00021 30 3PZ 0.00000 0.00129 0.00019 -0.00030 0.00028 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX 0.00954 0.00413 0.00077 19 3PY 0.00282 0.00122 0.00013 0.00038 20 3PZ -0.00336 -0.00091 -0.00015 -0.00004 0.00064 21 3 H 1S -0.02786 -0.04410 0.00197 0.00727 0.00246 22 2S -0.04410 -0.03341 -0.00150 0.00452 0.00342 23 3PX -0.00716 -0.00459 -0.00024 -0.00028 0.00015 24 3PY -0.00234 0.00127 -0.00054 -0.00028 -0.00003 25 3PZ 0.00246 0.00342 0.00003 -0.00015 0.00050 26 4 H 1S -0.02786 -0.04410 0.00560 -0.00503 0.00246 27 2S -0.04410 -0.03341 0.00120 -0.00461 0.00342 28 3PX -0.00728 -0.00317 -0.00063 0.00006 0.00012 29 3PY -0.00193 -0.00356 0.00032 0.00011 0.00011 30 3PZ 0.00246 0.00342 -0.00005 0.00015 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00233 -0.00101 0.00037 24 3PY -0.00967 -0.00418 0.00011 0.00078 25 3PZ -0.00336 -0.00091 0.00004 0.00015 0.00064 26 4 H 1S -0.02786 -0.04410 0.00531 -0.00534 0.00246 27 2S -0.04410 -0.03341 0.00467 -0.00097 0.00342 28 3PX 0.00156 0.00339 0.00009 0.00036 -0.00010 29 3PY 0.00737 0.00335 0.00010 -0.00061 -0.00012 30 3PZ 0.00246 0.00342 -0.00015 0.00005 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00721 -0.00312 0.00059 29 3PY 0.00685 0.00296 -0.00023 0.00056 30 3PZ -0.00336 -0.00091 0.00011 -0.00011 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 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 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 0.02603 0.07427 0.00648 0.01324 17 2S 0.00014 -0.00249 0.03315 0.00289 0.00622 18 3PX -0.00032 0.00375 0.00139 0.00064 0.00151 19 3PY -0.00003 0.00033 0.00064 0.00122 0.00013 20 3PZ -0.00009 0.00117 0.00115 0.00010 0.00107 21 3 H 1S -0.00165 0.02604 0.00443 0.07631 0.01324 22 2S 0.00014 -0.00249 0.00198 0.03406 0.00622 23 3PX -0.00002 0.00022 0.00141 0.00045 0.00009 24 3PY -0.00032 0.00386 0.00045 0.00159 0.00155 25 3PZ -0.00009 0.00117 0.00007 0.00119 0.00107 26 4 H 1S -0.00165 0.02603 0.04242 0.03833 0.01324 27 2S 0.00014 -0.00249 0.01893 0.01711 0.00622 28 3PX -0.00018 0.00214 -0.00021 0.00217 0.00086 29 3PY -0.00016 0.00194 0.00217 -0.00022 0.00078 30 3PZ -0.00009 0.00117 0.00066 0.00060 0.00107 6 7 8 9 10 6 3S 0.58859 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41437 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 0.06099 0.00532 0.01593 0.00125 17 2S -0.02294 0.04402 0.00384 0.01370 0.00151 18 3PX 0.00219 0.00002 0.00018 0.00059 -0.00003 19 3PY 0.00019 0.00018 0.00116 0.00005 -0.00004 20 3PZ 0.00128 0.00033 0.00003 0.00263 0.00004 21 3 H 1S 0.03036 0.00364 0.06267 0.01593 -0.00138 22 2S -0.02294 0.00263 0.04523 0.01370 -0.00194 23 3PX 0.00013 0.00125 0.00013 0.00003 0.00000 24 3PY 0.00225 0.00013 0.00004 0.00060 -0.00008 25 3PZ 0.00128 0.00002 0.00034 0.00263 -0.00001 26 4 H 1S 0.03036 0.03483 0.03147 0.01593 -0.00072 27 2S -0.02294 0.02514 0.02272 0.01370 -0.00018 28 3PX 0.00125 0.00011 0.00062 0.00033 0.00000 29 3PY 0.00113 0.00062 0.00018 0.00030 -0.00012 30 3PZ 0.00128 0.00019 0.00017 0.00263 0.00000 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 -0.00139 0.00036 0.00061 0.00355 0.00031 17 2S -0.00186 0.00188 0.00009 0.00054 0.00005 18 3PX -0.00008 -0.00002 0.00000 0.00007 0.00004 19 3PY 0.00000 0.00000 -0.00007 0.00004 0.00007 20 3PZ -0.00001 0.00008 0.00001 -0.00006 -0.00001 21 3 H 1S 0.00143 0.00036 0.00043 0.00021 0.00365 22 2S 0.00162 0.00188 0.00007 0.00003 0.00056 23 3PX -0.00003 0.00000 -0.00009 0.00008 0.00002 24 3PY -0.00003 -0.00002 0.00000 0.00002 0.00008 25 3PZ 0.00004 0.00008 0.00001 0.00000 -0.00006 26 4 H 1S -0.00088 0.00036 0.00207 0.00203 0.00183 27 2S -0.00039 0.00188 0.00032 0.00031 0.00028 28 3PX -0.00012 -0.00001 0.00001 -0.00001 0.00012 29 3PY 0.00000 -0.00001 0.00001 0.00012 -0.00001 30 3PZ 0.00000 0.00008 0.00004 -0.00003 -0.00003 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00077 19 3PY 0.00000 0.00000 0.00000 0.00038 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00006 0.00022 0.00000 22 2S -0.00844 -0.01564 -0.00012 0.00039 0.00000 23 3PX 0.00020 0.00038 0.00001 0.00001 0.00000 24 3PY 0.00007 -0.00011 0.00002 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00022 0.00005 0.00000 27 2S -0.00844 -0.01564 0.00014 0.00013 0.00000 28 3PX 0.00029 0.00037 0.00003 0.00000 0.00000 29 3PY -0.00002 -0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00037 24 3PY 0.00000 0.00000 0.00000 0.00078 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00006 0.00021 0.00000 27 2S -0.00844 -0.01564 0.00016 0.00011 0.00000 28 3PX -0.00002 -0.00011 0.00000 0.00001 0.00000 29 3PY 0.00029 0.00038 0.00000 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00059 29 3PY 0.00000 0.00000 0.00000 0.00056 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 0.75594 4 2PY 0.75595 5 2PZ 0.96720 6 3S 0.90995 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77849 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 0.01107 19 3PY 0.00506 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21969 23 3PX 0.00488 24 3PY 0.01126 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00825 29 3PY 0.00788 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703116 0.337971 0.337973 0.337972 2 H 0.337971 0.487756 -0.032369 -0.032368 3 H 0.337973 -0.032369 0.487754 -0.032370 4 H 0.337972 -0.032368 -0.032370 0.487757 Mulliken charges: 1 1 N -0.717032 2 H 0.239010 3 H 0.239012 4 H 0.239009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391034 2 H 0.130342 3 H 0.130343 4 H 0.130349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2374 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= -6.1591 YY= -6.1592 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8544 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5008 YYY= 0.5834 ZZZ= 1.6141 XYY= 0.5008 XXY= -0.5834 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7163 YYYY= -9.7162 ZZZZ= -9.7132 XXXY= 0.0000 XXXZ= -0.2029 YYYX= 0.0000 YYYZ= 0.2364 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2735 XXYZ= -0.2364 YYXZ= 0.2029 ZZXY= 0.0000 N-N= 1.189448778535D+01 E-N=-1.556684979298D+02 KE= 5.604583491474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305682 21.960789 2 O -0.844661 1.812560 3 O -0.450297 1.310115 4 O -0.450296 1.310109 5 O -0.253179 1.629344 6 V 0.079851 1.024136 7 V 0.169224 1.055082 8 V 0.169227 1.055076 9 V 0.678508 1.653211 10 V 0.678513 1.653215 11 V 0.714369 2.707925 12 V 0.875550 2.900602 13 V 0.875555 2.900605 14 V 0.885535 2.592115 15 V 1.133727 2.048004 16 V 1.418780 2.413202 17 V 1.418783 2.413206 18 V 1.830492 2.869810 19 V 2.093778 2.922634 20 V 2.242213 3.248037 21 V 2.242229 3.248035 22 V 2.346379 3.392882 23 V 2.346384 3.392903 24 V 2.792580 3.726790 25 V 2.950669 3.924512 26 V 2.950681 3.924525 27 V 3.198516 5.751722 28 V 3.428953 5.351879 29 V 3.428968 5.351928 30 V 3.904604 8.821276 Total kinetic energy from orbitals= 5.604583491474D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.922 0.000 0.000 7.117 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 freq 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 -14.16808 2 N 1 S Val( 2S) 1.53304 -0.57737 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83296 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41117 12 N 1 dxz Ryd( 3d) 0.00163 2.29434 13 N 1 dyz Ryd( 3d) 0.00163 2.29434 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41117 15 N 1 dz2 Ryd( 3d) 0.00194 2.07968 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00052 2.88410 19 H 2 py Ryd( 2p) 0.00035 2.36900 20 H 2 pz Ryd( 2p) 0.00066 2.40557 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00035 2.35346 24 H 3 py Ryd( 2p) 0.00052 2.89966 25 H 3 pz Ryd( 2p) 0.00066 2.40559 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00044 2.64210 29 H 4 py Ryd( 2p) 0.00043 2.61101 30 H 4 pz Ryd( 2p) 0.00066 2.40557 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11104 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 0.7821 0.0265 0.2310 0.0078 -0.2910 0.0052 -0.0047 0.0269 0.0080 -0.0073 -0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 -0.0277 -0.0082 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.1910 0.0065 0.7928 0.0269 0.2910 -0.0052 0.0040 0.0066 0.0273 -0.0078 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0068 -0.0281 -0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.5911 0.0200 -0.5618 -0.0191 0.2910 -0.0052 -0.0087 0.0203 -0.0193 0.0004 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0210 0.0199 -0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 -0.0017 -0.0005 0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1439 -0.0425 -0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.2832 0.9591 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0004 0.0017 0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0351 0.1459 -0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9722 -0.2342 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0012 -0.0012 0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1087 -0.1035 -0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.6890 0.7248 -0.0001 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 67.0 196.5 71.3 196.5 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 76.5 71.3 76.5 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 316.5 71.3 316.5 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60416 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40914 12. RY*( 7) N 1 0.00000 2.29058 13. RY*( 8) N 1 0.00000 2.29054 14. RY*( 9) N 1 0.00000 2.40936 15. RY*( 10) N 1 0.00000 2.08110 16. RY*( 1) H 2 0.00112 1.11324 17. RY*( 2) H 2 0.00045 1.84851 18. RY*( 3) H 2 0.00034 2.31978 19. RY*( 4) H 2 0.00000 2.94715 20. RY*( 1) H 3 0.00112 1.11318 21. RY*( 2) H 3 0.00045 1.84856 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94718 24. RY*( 1) H 4 0.00112 1.11322 25. RY*( 2) H 4 0.00045 1.84853 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48618 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -18.4182 -0.0006 0.0004 0.0004 20.7066 60.3683 Low frequencies --- 1089.5087 1694.0771 1694.1906 Diagonal vibrational polarizability: 0.1276494 0.1276653 3.2991776 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 A A A Frequencies -- 1089.5086 1694.0771 1694.1906 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7999 1.8001 IR Inten -- 145.4187 13.5541 13.5546 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.03 -0.06 0.00 0.06 0.03 0.00 2 1 -0.20 -0.06 -0.53 -0.19 0.72 0.04 0.17 -0.08 0.26 3 1 0.05 0.21 -0.53 -0.50 0.00 0.20 -0.55 0.23 -0.17 4 1 0.15 -0.15 -0.53 0.28 0.10 -0.24 -0.45 -0.55 -0.09 4 5 6 A A A Frequencies -- 3461.0580 3589.5113 3589.7771 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2500 8.2620 8.2632 IR Inten -- 1.0607 0.2711 0.2711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.06 -0.05 0.00 0.05 0.06 0.00 2 1 0.53 0.16 -0.18 -0.44 -0.15 0.19 -0.57 -0.15 0.24 3 1 -0.13 -0.53 -0.18 0.09 0.26 0.11 -0.16 -0.68 -0.29 4 1 -0.40 0.38 -0.18 -0.54 0.52 -0.31 0.10 -0.06 0.05 ------------------- - 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 -- 6.14422 6.14435 9.48306 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09680 14.09649 9.13353 Rotational constants (GHZ): 293.73005 293.72358 190.31213 Zero-point vibrational energy 90426.5 (Joules/Mol) 21.61244 (Kcal/Mol) Vibrational temperatures: 1567.56 2437.40 2437.56 4979.68 5164.50 (Kelvin) 5164.88 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519521 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855931D-07 -7.067561 -16.273661 Total V=0 0.594907D+09 8.774449 20.203916 Vib (Bot) 0.144711D-15 -15.839498 -36.471793 Vib (V=0) 0.100580D+01 0.002512 0.005785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214186D+03 2.330792 5.366847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007405 -0.000013951 0.000007060 2 1 0.000016044 0.000007018 -0.000001754 3 1 0.000002064 -0.000001098 -0.000001427 4 1 -0.000010703 0.000008031 -0.000003879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016044 RMS 0.000008219 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 0.63156 Y1 0.00011 0.63164 Z1 0.00001 0.00001 0.22812 X2 -0.33574 -0.08285 0.11386 0.36863 Y2 -0.08284 -0.08536 0.03423 0.09288 0.08781 Z2 0.17092 0.05137 -0.07605 -0.13555 -0.04075 X3 -0.07626 -0.06710 -0.02727 -0.00772 -0.03676 Y3 -0.06710 -0.34487 -0.11575 0.00041 -0.00992 Z3 -0.04092 -0.17375 -0.07605 0.00658 0.01741 X4 -0.21956 0.14983 -0.08661 -0.02517 0.02672 Y4 0.14983 -0.20141 0.08151 -0.01044 0.00748 Z4 -0.13001 0.12237 -0.07602 0.01511 -0.01089 Z2 X3 Y3 Z3 X4 Z2 0.07586 X3 -0.01698 0.07760 Y3 -0.00762 0.07521 0.37886 Z3 0.00008 0.03246 0.13780 0.07586 X4 -0.01839 0.00638 -0.00852 0.00189 0.23836 Y4 -0.00301 0.02864 -0.02408 0.01854 -0.16804 Z4 0.00011 0.01179 -0.01443 0.00011 0.10311 Y4 Z4 Y4 0.21800 Z4 -0.09705 0.07580 ITU= 0 Eigenvalues --- 0.09783 0.13744 0.13745 0.55423 0.86369 Eigenvalues --- 0.86386 Angle between quadratic step and forces= 45.26 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000003 -0.000004 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 Z1 -0.22533 0.00001 0.00000 -0.00001 -0.00001 -0.22534 X2 -1.69601 0.00002 0.00000 0.00004 0.00004 -1.69597 Y2 -0.50997 0.00001 0.00000 0.00001 0.00001 -0.50996 Z2 0.52576 0.00000 0.00000 0.00000 0.00000 0.52576 X3 0.40636 0.00000 0.00000 0.00000 -0.00001 0.40635 Y3 1.72374 0.00000 0.00000 -0.00001 -0.00002 1.72373 Z3 0.52577 0.00000 0.00000 0.00001 0.00001 0.52577 X4 1.28965 -0.00001 0.00000 -0.00003 -0.00003 1.28962 Y4 -1.21379 0.00001 0.00000 0.00002 0.00002 -1.21377 Z4 0.52576 0.00000 0.00000 0.00001 0.00000 0.52576 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.925237D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|H3N1|RKF16|03-Ma y-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH 3 freq||0,1|N,-0.0000000054,0.000001,-0.119237|H,-0.89749,-0.269864,0. 278219|H,0.215035,0.912166,0.278223|H,0.682455,-0.64231,0.278219||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-56.5577695|RMSD=5.640e-009|RMSF=8.2 19e-006|ZeroPoint=0.0344416|Thermal=0.0373045|Dipole=0.0000012,-0.0000 014,0.7264703|DipoleDeriv=-0.3088273,-0.0000018,-0.0000096,-0.0000007, -0.3088304,0.0000065,-0.0000064,-0.0000017,-0.5554435,0.0542452,-0.032 1958,0.0898108,-0.0321973,0.1516382,0.0270042,0.1782554,0.0536,0.18514 18,0.1551697,-0.0260763,-0.021514,-0.0260722,0.0507118,-0.0912864,-0.0 427039,-0.1811769,0.1851483,0.0994124,0.0582739,-0.0682871,0.0582702,0 .1064804,0.0642757,-0.1355451,0.1275785,0.1851534|Polar=9.8270593,0.00 00047,9.8268756,0.0000139,-0.0000114,6.0677334|PG=C01 [X(H3N1)]|NImag= 0||0.63156477,0.00010923,0.63163660,0.00001407,0.00000713,0.22812012,- 0.33574160,-0.08284579,0.11386223,0.36863103,-0.08284443,-0.08536427,0 .03423424,0.09287712,0.08780533,0.17092392,0.05136976,-0.07604784,-0.1 3555350,-0.04074761,0.07585928,-0.07626050,-0.06709630,-0.02726755,-0. 00771765,-0.03675747,-0.01697883,0.07760113,-0.06709825,-0.34486713,-0 .11575483,0.00040529,-0.00991746,-0.00761566,0.07521368,0.37886077,-0. 04092397,-0.17374907,-0.07605463,0.00657837,0.01740670,0.00008299,0.03 246015,0.13779964,0.07586111,-0.21956266,0.14983286,-0.08660875,-0.025 17179,0.02672477,-0.01839159,0.00637702,-0.00852072,0.00188545,0.23835 743,0.14983345,-0.20140520,0.08151345,-0.01043662,0.00747639,-0.003006 50,0.02864009,-0.02407618,0.01854273,-0.16803691,0.21800498,-0.1300140 2,0.12237217,-0.07601766,0.01511290,-0.01089334,0.00010557,0.01178623, -0.01442915,0.00011053,0.10311488,-0.09704968,0.07580156||0.00000740,0 .00001395,-0.00000706,-0.00001604,-0.00000702,0.00000175,-0.00000206,0 .00000110,0.00000143,0.00001070,-0.00000803,0.00000388|||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 14:54:51 2018.