Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3160. 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. 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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 13-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- Ammonia optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.1048 H 0. -1.13253 0.20275 H -0.9808 0.56627 0.20275 H 0.9808 0.56627 0.20275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1735 estimate D2E/DX2 ! ! R2 R(1,3) 1.1735 estimate D2E/DX2 ! ! R3 R(1,4) 1.1735 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3893 estimate D2E/DX2 ! ! A2 A(2,1,4) 113.3893 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.3893 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -131.1713 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.104801 2 1 0 0.000000 -1.132530 0.202753 3 1 0 -0.980800 0.566265 0.202753 4 1 0 0.980800 0.566265 0.202753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.173548 0.000000 3 H 1.173548 1.961600 0.000000 4 H 1.173548 1.961600 1.961600 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 0.092266 2 1 0 0.000000 1.132530 -0.215288 3 1 0 -0.980800 -0.566265 -0.215288 4 1 0 0.980800 -0.566265 -0.215288 --------------------------------------------------------------------- Rotational constants (GHZ): 232.4440603 232.4440603 130.3200799 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 10.2786451009 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= 4.15D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (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=993785. 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) = -56.5054504648 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0195 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33688 -0.77531 -0.41543 -0.41543 -0.22694 Alpha virt. eigenvalues -- 0.02869 0.12246 0.12246 0.70326 0.72718 Alpha virt. eigenvalues -- 0.72718 0.73734 0.81083 0.81083 1.05144 Alpha virt. eigenvalues -- 1.47151 1.47151 1.83321 1.95010 1.95010 Alpha virt. eigenvalues -- 2.00378 2.30190 2.30190 2.41899 2.65862 Alpha virt. eigenvalues -- 2.65862 2.92221 3.23676 3.23676 3.82805 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.33688 -0.77531 -0.41543 -0.41543 -0.22694 1 1 N 1S 0.99289 -0.20312 0.00000 0.00000 -0.05911 2 2S 0.03392 0.43403 0.00000 0.00000 0.12511 3 2PX 0.00000 0.00000 0.45298 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.45298 0.00000 5 2PZ -0.00111 -0.07143 0.00000 0.00000 0.57261 6 3S 0.00340 0.46110 0.00000 0.00000 0.28422 7 3PX 0.00000 0.00000 0.24123 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24123 0.00000 9 3PZ 0.00038 -0.03858 0.00000 0.00000 0.47867 10 4XX -0.00796 -0.00201 0.00000 -0.01127 0.00135 11 4YY -0.00796 -0.00201 0.00000 0.01127 0.00135 12 4ZZ -0.00790 -0.01480 0.00000 0.00000 -0.02749 13 4XY 0.00000 0.00000 -0.01302 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01981 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01981 0.00000 16 2 H 1S 0.00025 0.11947 0.00000 0.27346 -0.05970 17 2S -0.00031 0.03070 0.00000 0.23635 -0.08520 18 3PX 0.00000 0.00000 0.00921 0.00000 0.00000 19 3PY -0.00007 -0.01496 0.00000 -0.01280 0.00317 20 3PZ 0.00001 0.00327 0.00000 0.00486 0.01478 21 3 H 1S 0.00025 0.11947 -0.23682 -0.13673 -0.05970 22 2S -0.00031 0.03070 -0.20468 -0.11817 -0.08520 23 3PX 0.00006 0.01296 -0.00730 -0.00953 -0.00274 24 3PY 0.00003 0.00748 -0.00953 0.00371 -0.00158 25 3PZ 0.00001 0.00327 -0.00421 -0.00243 0.01478 26 4 H 1S 0.00025 0.11947 0.23682 -0.13673 -0.05970 27 2S -0.00031 0.03070 0.20468 -0.11817 -0.08520 28 3PX -0.00006 -0.01296 -0.00730 0.00953 0.00274 29 3PY 0.00003 0.00748 0.00953 0.00371 -0.00158 30 3PZ 0.00001 0.00327 0.00421 -0.00243 0.01478 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.02869 0.12246 0.12246 0.70326 0.72718 1 1 N 1S -0.13268 0.00000 0.00000 -0.02128 0.00000 2 2S 0.21777 0.00000 0.00000 0.15486 0.00000 3 2PX 0.00000 0.00000 0.45464 0.00000 -0.20412 4 2PY 0.00000 -0.45464 0.00000 0.00000 0.00000 5 2PZ -0.19513 0.00000 0.00000 -0.81229 0.00000 6 3S 1.35874 0.00000 0.00000 -0.52301 0.00000 7 3PX 0.00000 0.00000 0.88053 0.00000 0.61331 8 3PY 0.00000 -0.88053 0.00000 0.00000 0.00000 9 3PZ -0.32135 0.00000 0.00000 0.83647 0.00000 10 4XX -0.03533 -0.01076 0.00000 -0.07625 0.00000 11 4YY -0.03533 0.01076 0.00000 -0.07625 0.00000 12 4ZZ -0.02366 0.00000 0.00000 0.06923 0.00000 13 4XY 0.00000 0.00000 0.01242 0.00000 0.19531 14 4XZ 0.00000 0.00000 -0.00817 0.00000 0.08113 15 4YZ 0.00000 0.00817 0.00000 0.00000 0.00000 16 2 H 1S -0.11933 0.13907 0.00000 -0.41396 0.00000 17 2S -0.74835 1.25514 0.00000 0.49318 0.00000 18 3PX 0.00000 0.00000 0.01165 0.00000 0.08416 19 3PY -0.00974 0.00958 0.00000 -0.05092 0.00000 20 3PZ -0.00093 -0.00627 0.00000 0.00622 0.00000 21 3 H 1S -0.11933 -0.06954 0.12044 -0.41396 0.76914 22 2S -0.74835 -0.62757 1.08698 0.49318 -0.52585 23 3PX 0.00844 0.00919 -0.00427 0.04410 0.03895 24 3PY 0.00487 -0.00634 -0.00919 0.02546 -0.02610 25 3PZ -0.00093 0.00313 -0.00543 0.00622 -0.01195 26 4 H 1S -0.11933 -0.06954 -0.12044 -0.41396 -0.76914 27 2S -0.74835 -0.62757 -1.08698 0.49318 0.52585 28 3PX -0.00844 -0.00919 -0.00427 -0.04410 0.03895 29 3PY 0.00487 -0.00634 0.00919 0.02546 0.02610 30 3PZ -0.00093 0.00313 0.00543 0.00622 0.01195 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.72718 0.73734 0.81083 0.81083 1.05144 1 1 N 1S 0.00000 0.04743 0.00000 0.00000 -0.05740 2 2S 0.00000 -0.36189 0.00000 0.00000 -1.54446 3 2PX 0.00000 0.00000 0.00000 -0.95753 0.00000 4 2PY 0.20412 0.00000 -0.95753 0.00000 0.00000 5 2PZ 0.00000 -0.56659 0.00000 0.00000 0.11766 6 3S 0.00000 0.58368 0.00000 0.00000 3.43989 7 3PX 0.00000 0.00000 0.00000 1.61960 0.00000 8 3PY -0.61331 0.00000 1.61960 0.00000 0.00000 9 3PZ 0.00000 0.66664 0.00000 0.00000 -0.41462 10 4XX -0.16914 0.03708 -0.05425 0.00000 -0.36328 11 4YY 0.16914 0.03708 0.05425 0.00000 -0.36328 12 4ZZ 0.00000 -0.14147 0.00000 0.00000 -0.14490 13 4XY 0.00000 0.00000 0.00000 -0.06264 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03556 0.00000 15 4YZ -0.08113 0.00000 -0.03556 0.00000 0.00000 16 2 H 1S 0.88812 0.54230 0.33106 0.00000 -0.18025 17 2S -0.60720 -0.43801 -1.28926 0.00000 -0.64591 18 3PX 0.00000 0.00000 0.00000 0.01834 0.00000 19 3PY -0.02388 0.02916 0.11519 0.00000 0.02377 20 3PZ -0.01380 0.02263 -0.02793 0.00000 -0.05313 21 3 H 1S -0.44406 0.54230 -0.16553 -0.28671 -0.18025 22 2S 0.30360 -0.43801 0.64463 1.11654 -0.64591 23 3PX 0.02610 -0.02525 0.04194 0.09098 -0.02058 24 3PY -0.06909 -0.01458 0.04255 0.04194 -0.01188 25 3PZ 0.00690 0.02263 0.01397 0.02419 -0.05313 26 4 H 1S -0.44406 0.54230 -0.16553 0.28671 -0.18025 27 2S 0.30360 -0.43801 0.64463 -1.11654 -0.64591 28 3PX -0.02610 0.02525 -0.04194 0.09098 0.02058 29 3PY -0.06909 -0.01458 0.04255 -0.04194 -0.01188 30 3PZ 0.00690 0.02263 0.01397 -0.02419 -0.05313 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.47151 1.47151 1.83321 1.95010 1.95010 1 1 N 1S 0.00000 0.00000 0.01391 0.00000 0.00000 2 2S 0.00000 0.00000 0.46029 0.00000 0.00000 3 2PX -0.02921 0.00000 0.00000 -0.29609 0.00000 4 2PY 0.00000 -0.02921 0.00000 0.00000 -0.29609 5 2PZ 0.00000 0.00000 -0.08564 0.00000 0.00000 6 3S 0.00000 0.00000 -0.85022 0.00000 0.00000 7 3PX 0.16318 0.00000 0.00000 0.57586 0.00000 8 3PY 0.00000 0.16318 0.00000 0.00000 0.57586 9 3PZ 0.00000 0.00000 0.33844 0.00000 0.00000 10 4XX 0.00000 -0.30958 -0.31983 0.00000 -0.47008 11 4YY 0.00000 0.30958 -0.31983 0.00000 0.47008 12 4ZZ 0.00000 0.00000 0.86392 0.00000 0.00000 13 4XY -0.35748 0.00000 0.00000 -0.54280 0.00000 14 4XZ 0.62441 0.00000 0.00000 -0.31476 0.00000 15 4YZ 0.00000 0.62441 0.00000 0.00000 -0.31476 16 2 H 1S 0.00000 -0.07808 0.29496 0.00000 -0.53719 17 2S 0.00000 -0.02797 0.05033 0.00000 0.10767 18 3PX -0.21518 0.00000 0.00000 -0.27505 0.00000 19 3PY 0.00000 0.08122 0.08246 0.00000 -0.38671 20 3PZ 0.00000 0.34204 -0.24268 0.00000 -0.12346 21 3 H 1S 0.06762 0.03904 0.29496 0.46522 0.26860 22 2S 0.02422 0.01398 0.05033 -0.09325 -0.05384 23 3PX 0.00712 0.12835 -0.07141 -0.35879 -0.04835 24 3PY 0.12835 -0.14108 -0.04123 -0.04835 -0.30296 25 3PZ -0.29621 -0.17102 -0.24268 0.10692 0.06173 26 4 H 1S -0.06762 0.03904 0.29496 -0.46522 0.26860 27 2S -0.02422 0.01398 0.05033 0.09325 -0.05384 28 3PX 0.00712 -0.12835 0.07141 -0.35879 0.04835 29 3PY -0.12835 -0.14108 -0.04123 0.04835 -0.30296 30 3PZ 0.29621 -0.17102 -0.24268 -0.10692 0.06173 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.00378 2.30190 2.30190 2.41899 2.65862 1 1 N 1S 0.00000 0.00000 0.00000 -0.01754 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05677 0.00000 3 2PX 0.00000 0.00000 0.04494 0.00000 0.00000 4 2PY 0.00000 -0.04494 0.00000 0.00000 0.01803 5 2PZ 0.00000 0.00000 0.00000 0.02295 0.00000 6 3S 0.00000 0.00000 0.00000 0.35416 0.00000 7 3PX 0.00000 0.00000 0.38500 0.00000 0.00000 8 3PY 0.00000 -0.38500 0.00000 0.00000 -0.44720 9 3PZ 0.00000 0.00000 0.00000 -0.42916 0.00000 10 4XX 0.00000 -0.13127 0.00000 -0.20177 -0.41429 11 4YY 0.00000 0.13127 0.00000 -0.20177 0.41429 12 4ZZ 0.00000 0.00000 0.00000 0.43200 0.00000 13 4XY 0.00000 0.00000 0.15158 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.46166 0.00000 0.00000 15 4YZ 0.00000 -0.46166 0.00000 0.00000 0.52937 16 2 H 1S 0.00000 -0.06161 0.00000 -0.00495 0.04384 17 2S 0.00000 0.28365 0.00000 -0.12645 0.23918 18 3PX 0.57864 0.00000 -0.42181 0.00000 0.00000 19 3PY 0.00000 -0.03191 0.00000 0.27567 -0.22036 20 3PZ 0.00000 0.66402 0.00000 0.52670 -0.33388 21 3 H 1S 0.00000 0.03080 -0.05335 -0.00495 -0.02192 22 2S 0.00000 -0.14183 0.24565 -0.12645 -0.11959 23 3PX -0.28932 -0.19647 -0.08152 -0.23874 -0.39718 24 3PY 0.50112 0.30838 0.19647 -0.13784 0.46758 25 3PZ 0.00000 -0.33201 0.57506 0.52670 0.16694 26 4 H 1S 0.00000 0.03080 0.05335 -0.00495 -0.02192 27 2S 0.00000 -0.14183 -0.24565 -0.12645 -0.11959 28 3PX -0.28932 0.19647 -0.08152 0.23874 0.39718 29 3PY -0.50112 0.30838 -0.19647 -0.13784 0.46758 30 3PZ 0.00000 -0.33201 -0.57506 0.52670 0.16694 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.65862 2.92221 3.23676 3.23676 3.82805 1 1 N 1S 0.00000 -0.21751 0.00000 0.00000 -0.39847 2 2S 0.00000 0.23964 0.00000 0.00000 1.28379 3 2PX 0.01803 0.00000 -0.37576 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.37576 0.00000 5 2PZ 0.00000 -0.13435 0.00000 0.00000 0.13719 6 3S 0.00000 2.04901 0.00000 0.00000 2.01084 7 3PX -0.44720 0.00000 -0.88042 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.88042 0.00000 9 3PZ 0.00000 -0.27158 0.00000 0.00000 -0.07058 10 4XX 0.00000 -0.06066 0.00000 -0.84155 -1.61319 11 4YY 0.00000 -0.06066 0.00000 0.84155 -1.61319 12 4ZZ 0.00000 -0.98673 0.00000 0.00000 -1.22742 13 4XY -0.47838 0.00000 0.97174 0.00000 0.00000 14 4XZ 0.52937 0.00000 0.51019 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.51019 0.00000 16 2 H 1S 0.00000 -0.24658 0.00000 -0.58437 0.22332 17 2S 0.00000 -0.44317 0.00000 -0.54985 -0.24291 18 3PX 0.69689 0.00000 -0.04257 0.00000 0.00000 19 3PY 0.00000 0.60694 0.00000 0.98654 -0.36846 20 3PZ 0.00000 -0.21064 0.00000 -0.26457 0.13751 21 3 H 1S -0.03797 -0.24658 -0.50608 0.29218 0.22332 22 2S -0.20714 -0.44317 -0.47618 0.27492 -0.24291 23 3PX 0.00895 -0.52563 -0.75055 0.40875 0.31910 24 3PY -0.39718 -0.30347 -0.40875 0.27857 0.18423 25 3PZ 0.28915 -0.21064 -0.22912 0.13229 0.13751 26 4 H 1S 0.03797 -0.24658 0.50608 0.29218 0.22332 27 2S 0.20714 -0.44317 0.47618 0.27492 -0.24291 28 3PX 0.00895 0.52563 -0.75055 -0.40875 -0.31910 29 3PY 0.39718 -0.30347 0.40875 0.27857 0.18423 30 3PZ -0.28915 -0.21064 0.22912 0.13229 0.13751 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06116 2 2S -0.12376 0.41037 3 2PX 0.00000 0.00000 0.41039 4 2PY 0.00000 0.00000 0.00000 0.41039 5 2PZ -0.04089 0.08120 0.00000 0.00000 0.66597 6 3S -0.21416 0.47161 0.00000 0.00000 0.25962 7 3PX 0.00000 0.00000 0.21855 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21855 0.00000 9 3PZ -0.04016 0.08630 0.00000 0.00000 0.55369 10 4XX -0.01516 -0.00195 0.00000 -0.01021 0.00185 11 4YY -0.01516 -0.00195 0.00000 0.01021 0.00185 12 4ZZ -0.00643 -0.02027 0.00000 0.00000 -0.02935 13 4XY 0.00000 0.00000 -0.01179 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01795 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01795 0.00000 16 2 H 1S -0.04098 0.08879 0.00000 0.24775 -0.08544 17 2S -0.00301 0.00531 0.00000 0.21412 -0.10196 18 3PX 0.00000 0.00000 0.00834 0.00000 0.00000 19 3PY 0.00557 -0.01220 0.00000 -0.01160 0.00576 20 3PZ -0.00305 0.00654 0.00000 0.00440 0.01646 21 3 H 1S -0.04098 0.08879 -0.21456 -0.12387 -0.08544 22 2S -0.00301 0.00531 -0.18544 -0.10706 -0.10196 23 3PX -0.00483 0.01057 -0.00661 -0.00864 -0.00499 24 3PY -0.00279 0.00610 -0.00864 0.00336 -0.00288 25 3PZ -0.00305 0.00654 -0.00381 -0.00220 0.01646 26 4 H 1S -0.04098 0.08879 0.21456 -0.12387 -0.08544 27 2S -0.00301 0.00531 0.18544 -0.10706 -0.10196 28 3PX 0.00483 -0.01057 -0.00661 0.00864 0.00499 29 3PY -0.00279 0.00610 0.00864 0.00336 -0.00288 30 3PZ -0.00305 0.00654 0.00381 -0.00220 0.01646 6 7 8 9 10 6 3S 0.58681 7 3PX 0.00000 0.11638 8 3PY 0.00000 0.00000 0.11638 9 3PZ 0.23651 0.00000 0.00000 0.46122 10 4XX -0.00114 0.00000 -0.00544 0.00144 0.00039 11 4YY -0.00114 0.00000 0.00544 0.00144 -0.00012 12 4ZZ -0.02933 0.00000 0.00000 -0.02518 0.00011 13 4XY 0.00000 -0.00628 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00956 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00956 0.00000 0.00045 16 2 H 1S 0.07624 0.00000 0.13193 -0.06637 -0.00681 17 2S -0.02013 0.00000 0.11403 -0.08394 -0.00568 18 3PX 0.00000 0.00444 0.00000 0.00000 0.00000 19 3PY -0.01200 0.00000 -0.00618 0.00419 0.00036 20 3PZ 0.01142 0.00000 0.00235 0.01390 -0.00008 21 3 H 1S 0.07624 -0.11426 -0.06597 -0.06637 0.00244 22 2S -0.02013 -0.09875 -0.05701 -0.08394 0.00232 23 3PX 0.01039 -0.00352 -0.00460 -0.00363 0.00015 24 3PY 0.00600 -0.00460 0.00179 -0.00209 -0.00012 25 3PZ 0.01142 -0.00203 -0.00117 0.01390 0.00008 26 4 H 1S 0.07624 0.11426 -0.06597 -0.06637 0.00244 27 2S -0.02013 0.09875 -0.05701 -0.08394 0.00232 28 3PX -0.01039 -0.00352 0.00460 0.00363 -0.00015 29 3PY 0.00600 0.00460 0.00179 -0.00209 -0.00012 30 3PZ 0.01142 0.00203 -0.00117 0.01390 0.00008 11 12 13 14 15 11 4YY 0.00039 12 4ZZ 0.00011 0.00207 13 4XY 0.00000 0.00000 0.00034 14 4XZ 0.00000 0.00000 0.00052 0.00079 15 4YZ -0.00045 0.00000 0.00000 0.00000 0.00079 16 2 H 1S 0.00552 -0.00026 0.00000 0.00000 -0.01084 17 2S 0.00498 0.00378 0.00000 0.00000 -0.00937 18 3PX 0.00000 0.00000 -0.00024 -0.00036 0.00000 19 3PY -0.00022 0.00027 0.00000 0.00000 0.00051 20 3PZ 0.00014 -0.00091 0.00000 0.00000 -0.00019 21 3 H 1S -0.00373 -0.00026 0.00617 0.00938 0.00542 22 2S -0.00301 0.00378 0.00533 0.00811 0.00468 23 3PX -0.00028 -0.00023 0.00019 0.00029 0.00038 24 3PY 0.00005 -0.00013 0.00025 0.00038 -0.00015 25 3PZ -0.00003 -0.00091 0.00011 0.00017 0.00010 26 4 H 1S -0.00373 -0.00026 -0.00617 -0.00938 0.00542 27 2S -0.00301 0.00378 -0.00533 -0.00811 0.00468 28 3PX 0.00028 0.00023 0.00019 0.00029 -0.00038 29 3PY 0.00005 -0.00013 -0.00025 -0.00038 -0.00015 30 3PZ -0.00003 -0.00091 -0.00011 -0.00017 0.00010 16 17 18 19 20 16 2 H 1S 0.18524 17 2S 0.14677 0.12813 18 3PX 0.00000 0.00000 0.00017 19 3PY -0.01096 -0.00751 0.00000 0.00080 20 3PZ 0.00168 -0.00002 0.00000 -0.00013 0.00051 21 3 H 1S -0.03911 -0.04712 -0.00436 -0.00045 -0.00231 22 2S -0.04712 -0.03946 -0.00377 0.00157 -0.00347 23 3PX -0.00179 -0.00324 -0.00013 -0.00016 -0.00009 24 3PY 0.00400 0.00248 -0.00018 -0.00033 0.00004 25 3PZ -0.00231 -0.00347 -0.00008 0.00006 0.00043 26 4 H 1S -0.03911 -0.04712 0.00436 -0.00045 -0.00231 27 2S -0.04712 -0.03946 0.00377 0.00157 -0.00347 28 3PX 0.00179 0.00324 -0.00013 0.00016 0.00009 29 3PY 0.00400 0.00248 0.00018 -0.00033 0.00004 30 3PZ -0.00231 -0.00347 0.00008 0.00006 0.00043 21 22 23 24 25 21 3 H 1S 0.18524 22 2S 0.14677 0.12813 23 3PX 0.00949 0.00650 0.00064 24 3PY 0.00548 0.00376 0.00027 0.00033 25 3PZ 0.00168 -0.00002 0.00011 0.00006 0.00051 26 4 H 1S -0.03911 -0.04712 0.00257 -0.00355 -0.00231 27 2S -0.04712 -0.03946 0.00053 -0.00405 -0.00347 28 3PX -0.00257 -0.00053 -0.00043 0.00001 0.00001 29 3PY -0.00355 -0.00405 -0.00001 -0.00004 -0.00010 30 3PZ -0.00231 -0.00347 -0.00001 -0.00010 0.00043 26 27 28 29 30 26 4 H 1S 0.18524 27 2S 0.14677 0.12813 28 3PX -0.00949 -0.00650 0.00064 29 3PY 0.00548 0.00376 -0.00027 0.00033 30 3PZ 0.00168 -0.00002 -0.00011 0.00006 0.00051 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06116 2 2S -0.02750 0.41037 3 2PX 0.00000 0.00000 0.41039 4 2PY 0.00000 0.00000 0.00000 0.41039 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66597 6 3S -0.03681 0.36574 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11349 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11349 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28753 10 4XX -0.00076 -0.00124 0.00000 0.00000 0.00000 11 4YY -0.00076 -0.00124 0.00000 0.00000 0.00000 12 4ZZ -0.00032 -0.01289 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 -0.00068 0.01484 0.00000 0.05520 0.00517 17 2S -0.00020 0.00191 0.00000 0.03936 0.00509 18 3PX 0.00000 0.00000 0.00068 0.00000 0.00000 19 3PY -0.00010 0.00258 0.00000 0.00320 0.00056 20 3PZ -0.00002 0.00038 0.00000 0.00043 0.00092 21 3 H 1S -0.00068 0.01484 0.04140 0.01380 0.00517 22 2S -0.00020 0.00191 0.02952 0.00984 0.00509 23 3PX -0.00008 0.00193 0.00123 0.00134 0.00042 24 3PY -0.00003 0.00064 0.00134 -0.00002 0.00014 25 3PZ -0.00002 0.00038 0.00032 0.00011 0.00092 26 4 H 1S -0.00068 0.01484 0.04140 0.01380 0.00517 27 2S -0.00020 0.00191 0.02952 0.00984 0.00509 28 3PX -0.00008 0.00193 0.00123 0.00134 0.00042 29 3PY -0.00003 0.00064 0.00134 -0.00002 0.00014 30 3PZ -0.00002 0.00038 0.00032 0.00011 0.00092 6 7 8 9 10 6 3S 0.58681 7 3PX 0.00000 0.11638 8 3PY 0.00000 0.00000 0.11638 9 3PZ 0.00000 0.00000 0.00000 0.46122 10 4XX -0.00077 0.00000 0.00000 0.00000 0.00039 11 4YY -0.00077 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.01966 0.00000 0.00000 0.00000 0.00004 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 0.02535 0.00000 0.06652 0.00909 -0.00063 17 2S -0.01265 0.00000 0.06102 0.01220 -0.00182 18 3PX 0.00000 0.00086 0.00000 0.00000 0.00000 19 3PY 0.00229 0.00000 0.00075 0.00036 -0.00003 20 3PZ 0.00059 0.00000 0.00020 0.00237 0.00000 21 3 H 1S 0.02535 0.04989 0.01663 0.00909 0.00073 22 2S -0.01265 0.04576 0.01525 0.01220 0.00088 23 3PX 0.00172 0.00015 0.00063 0.00027 0.00003 24 3PY 0.00057 0.00063 0.00021 0.00009 -0.00003 25 3PZ 0.00059 0.00015 0.00005 0.00237 0.00001 26 4 H 1S 0.02535 0.04989 0.01663 0.00909 0.00073 27 2S -0.01265 0.04576 0.01525 0.01220 0.00088 28 3PX 0.00172 0.00015 0.00063 0.00027 0.00003 29 3PY 0.00057 0.00063 0.00021 0.00009 -0.00003 30 3PZ 0.00059 0.00015 0.00005 0.00237 0.00001 11 12 13 14 15 11 4YY 0.00039 12 4ZZ 0.00004 0.00207 13 4XY 0.00000 0.00000 0.00034 14 4XZ 0.00000 0.00000 0.00000 0.00079 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 16 2 H 1S 0.00205 -0.00003 0.00000 0.00000 0.00142 17 2S 0.00199 0.00123 0.00000 0.00000 0.00035 18 3PX 0.00000 0.00000 -0.00005 0.00002 0.00000 19 3PY 0.00008 -0.00004 0.00000 0.00000 0.00010 20 3PZ 0.00002 0.00003 0.00000 0.00000 -0.00003 21 3 H 1S -0.00060 -0.00003 0.00129 0.00106 0.00035 22 2S -0.00103 0.00123 0.00032 0.00026 0.00009 23 3PX -0.00005 -0.00003 0.00005 0.00004 0.00004 24 3PY 0.00000 -0.00001 0.00000 0.00004 0.00000 25 3PZ 0.00000 0.00003 0.00001 -0.00002 -0.00001 26 4 H 1S -0.00060 -0.00003 0.00129 0.00106 0.00035 27 2S -0.00103 0.00123 0.00032 0.00026 0.00009 28 3PX -0.00005 -0.00003 0.00005 0.00004 0.00004 29 3PY 0.00000 -0.00001 0.00000 0.00004 0.00000 30 3PZ 0.00000 0.00003 0.00001 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.18524 17 2S 0.09662 0.12813 18 3PX 0.00000 0.00000 0.00017 19 3PY 0.00000 0.00000 0.00000 0.00080 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 21 3 H 1S -0.00033 -0.00512 0.00002 0.00000 0.00000 22 2S -0.00512 -0.01303 0.00015 -0.00011 0.00000 23 3PX -0.00001 -0.00013 0.00000 0.00000 0.00000 24 3PY 0.00003 0.00017 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00033 -0.00512 0.00002 0.00000 0.00000 27 2S -0.00512 -0.01303 0.00015 -0.00011 0.00000 28 3PX -0.00001 -0.00013 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00017 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 0.18524 22 2S 0.09662 0.12813 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00033 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 26 4 H 1S -0.00033 -0.00512 0.00002 0.00000 0.00000 27 2S -0.00512 -0.01303 0.00004 0.00000 0.00000 28 3PX 0.00002 0.00004 0.00000 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 0.18524 27 2S 0.09662 0.12813 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00033 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 N 1S 1.99200 2 2S 0.79234 3 2PX 0.67218 4 2PY 0.67218 5 2PZ 0.98871 6 3S 0.94131 7 3PX 0.42390 8 3PY 0.42390 9 3PZ 0.82080 10 4XX -0.00160 11 4YY -0.00160 12 4ZZ -0.02712 13 4XY 0.00362 14 4XZ 0.00358 15 4YZ 0.00358 16 2 H 1S 0.44929 17 2S 0.29703 18 3PX 0.00202 19 3PY 0.01034 20 3PZ 0.00540 21 3 H 1S 0.44929 22 2S 0.29703 23 3PX 0.00826 24 3PY 0.00410 25 3PZ 0.00540 26 4 H 1S 0.44929 27 2S 0.29703 28 3PX 0.00826 29 3PY 0.00410 30 3PZ 0.00540 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.798988 0.302924 0.302924 0.302924 2 H 0.302924 0.508071 -0.023458 -0.023458 3 H 0.302924 -0.023458 0.508071 -0.023458 4 H 0.302924 -0.023458 -0.023458 0.508071 Mulliken charges: 1 1 N -0.707762 2 H 0.235921 3 H 0.235921 4 H 0.235921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 30.0113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3510 Tot= 1.3510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7479 YY= -5.7479 ZZ= -9.4341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2287 YY= 1.2287 ZZ= -2.4574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5458 ZZZ= -0.9053 XYY= 0.0000 XXY= -1.5458 XXZ= -0.7114 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6050 YYYY= -11.6050 ZZZZ= -10.0383 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4163 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8683 XXZZ= -3.9919 YYZZ= -3.9919 XXYZ= 0.4163 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.027864510091D+01 E-N=-1.520765207539D+02 KE= 5.542564043370D+01 Symmetry A' KE= 5.309073945901D+01 Symmetry A" KE= 2.334900974696D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.336880 21.969376 2 (A1)--O -0.775313 1.805720 3 (E)--O -0.415425 1.167450 4 (E)--O -0.415425 1.167450 5 (A1)--O -0.226942 1.602823 6 (A1)--V 0.028689 1.179862 7 (E)--V 0.122462 1.194203 8 (E)--V 0.122462 1.194203 9 (A1)--V 0.703258 2.583949 10 (E)--V 0.727178 1.709737 11 (E)--V 0.727178 1.709737 12 (A1)--V 0.737343 2.283806 13 (E)--V 0.810829 2.845554 14 (E)--V 0.810829 2.845554 15 (A1)--V 1.051437 1.998646 16 (E)--V 1.471514 2.412875 17 (E)--V 1.471514 2.412875 18 (A1)--V 1.833209 2.876995 19 (E)--V 1.950102 3.076471 20 (E)--V 1.950102 3.076471 21 (A2)--V 2.003785 2.782953 22 (E)--V 2.301904 3.160362 23 (E)--V 2.301904 3.160362 24 (A1)--V 2.418987 3.248996 25 (E)--V 2.658617 3.581552 26 (E)--V 2.658617 3.581552 27 (A1)--V 2.922207 4.887004 28 (E)--V 3.236765 4.589885 29 (E)--V 3.236765 4.589885 30 (A1)--V 3.828055 8.765338 Total kinetic energy from orbitals= 5.542564043370D+01 ******************************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: Ammonia optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99986 -14.23900 2 N 1 S Val( 2S) 1.60093 -0.62524 3 N 1 S Ryd( 3S) 0.00034 1.11988 4 N 1 S Ryd( 4S) 0.00000 3.62259 5 N 1 px Val( 2p) 1.35563 -0.18996 6 N 1 px Ryd( 3p) 0.00047 0.82038 7 N 1 py Val( 2p) 1.35563 -0.18996 8 N 1 py Ryd( 3p) 0.00047 0.82038 9 N 1 pz Val( 2p) 1.86769 -0.20864 10 N 1 pz Ryd( 3p) 0.00138 0.72642 11 N 1 dxy Ryd( 3d) 0.00035 2.33326 12 N 1 dxz Ryd( 3d) 0.00087 2.00608 13 N 1 dyz Ryd( 3d) 0.00087 2.00608 14 N 1 dx2y2 Ryd( 3d) 0.00035 2.33326 15 N 1 dz2 Ryd( 3d) 0.00114 2.06527 16 H 2 S Val( 1S) 0.60250 0.01793 17 H 2 S Ryd( 2S) 0.00084 0.64855 18 H 2 px Ryd( 2p) 0.00013 2.22157 19 H 2 py Ryd( 2p) 0.00070 2.73455 20 H 2 pz Ryd( 2p) 0.00051 2.21569 21 H 3 S Val( 1S) 0.60250 0.01793 22 H 3 S Ryd( 2S) 0.00084 0.64855 23 H 3 px Ryd( 2p) 0.00056 2.60631 24 H 3 py Ryd( 2p) 0.00027 2.34982 25 H 3 pz Ryd( 2p) 0.00051 2.21569 26 H 4 S Val( 1S) 0.60250 0.01793 27 H 4 S Ryd( 2S) 0.00084 0.64855 28 H 4 px Ryd( 2p) 0.00056 2.60631 29 H 4 py Ryd( 2p) 0.00027 2.34982 30 H 4 pz Ryd( 2p) 0.00051 2.21569 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.18597 1.99986 6.17987 0.00625 8.18597 H 2 0.39532 0.00000 0.60250 0.00217 0.60468 H 3 0.39532 0.00000 0.60250 0.00217 0.60468 H 4 0.39532 0.00000 0.60250 0.00217 0.60468 ======================================================================= * Total * 0.00000 1.99986 7.98738 0.01276 10.00000 Natural Population -------------------------------------------------------- Core 1.99986 ( 99.9929% of 2) Valence 7.98738 ( 99.8423% of 8) Natural Minimal Basis 9.98724 ( 99.8724% of 10) Natural Rydberg Basis 0.01276 ( 0.1276% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.60)2p( 4.58) H 2 1S( 0.60) H 3 1S( 0.60) H 4 1S( 0.60) 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 9.98997 0.01003 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99986 ( 99.993% of 2) Valence Lewis 7.99012 ( 99.876% of 8) ================== ============================ Total Lewis 9.98997 ( 99.900% of 10) ----------------------------------------------------- Valence non-Lewis 0.00558 ( 0.056% of 10) Rydberg non-Lewis 0.00445 ( 0.044% of 10) ================== ============================ Total non-Lewis 0.01003 ( 0.100% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99780) BD ( 1) N 1 - H 2 ( 69.87%) 0.8359* N 1 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 0.5023 -0.0048 0.0000 0.0000 0.0000 0.8160 0.0152 -0.2845 0.0061 0.0000 0.0000 -0.0207 -0.0131 -0.0037 ( 30.13%) 0.5489* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0017 0.0000 -0.0338 0.0030 2. (1.99780) BD ( 1) N 1 - H 3 ( 69.87%) 0.8359* N 1 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 0.5023 -0.0048 0.0000 -0.7067 -0.0132 -0.4080 -0.0076 -0.2845 0.0061 0.0113 0.0179 0.0103 0.0065 -0.0037 ( 30.13%) 0.5489* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0017 0.0293 0.0169 0.0030 3. (1.99780) BD ( 1) N 1 - H 4 ( 69.87%) 0.8359* N 1 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 0.5023 -0.0048 0.0000 0.7067 0.0132 -0.4080 -0.0076 -0.2845 0.0061 -0.0113 -0.0179 0.0103 0.0065 -0.0037 ( 30.13%) 0.5489* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0017 -0.0293 0.0169 0.0030 4. (1.99986) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99671) LP ( 1) N 1 s( 24.28%)p 3.12( 75.66%)d 0.00( 0.05%) 0.0001 0.4927 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.8695 -0.0247 0.0000 0.0000 0.0000 0.0000 -0.0232 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.03%)p 0.99( 0.03%)d99.99( 99.94%) 16. (0.00118) RY*( 1) H 2 s( 66.28%)p 0.51( 33.72%) -0.0068 0.8141 0.0000 -0.1096 0.5702 17. (0.00017) RY*( 2) H 2 s( 32.58%)p 2.07( 67.42%) 0.0006 0.5708 0.0000 -0.0292 -0.8206 18. (0.00013) 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( 1.25%)p79.00( 98.75%) 20. (0.00118) RY*( 1) H 3 s( 66.28%)p 0.51( 33.72%) -0.0068 0.8141 0.0949 0.0548 0.5702 21. (0.00017) RY*( 2) H 3 s( 32.58%)p 2.07( 67.42%) 0.0006 0.5708 0.0253 0.0146 -0.8206 22. (0.00013) 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( 1.25%)p79.00( 98.75%) 24. (0.00118) RY*( 1) H 4 s( 66.28%)p 0.51( 33.72%) -0.0068 0.8141 -0.0949 0.0548 0.5702 25. (0.00017) RY*( 2) H 4 s( 32.58%)p 2.07( 67.42%) 0.0006 0.5708 -0.0253 0.0146 -0.8206 26. (0.00013) 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( 1.25%)p79.00( 98.75%) 28. (0.00186) BD*( 1) N 1 - H 2 ( 30.13%) 0.5489* N 1 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 -0.5023 0.0048 0.0000 0.0000 0.0000 -0.8160 -0.0152 0.2845 -0.0061 0.0000 0.0000 0.0207 0.0131 0.0037 ( 69.87%) -0.8359* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0017 0.0000 0.0338 -0.0030 29. (0.00186) BD*( 1) N 1 - H 3 ( 30.13%) 0.5489* N 1 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 -0.5023 0.0048 0.0000 0.7067 0.0132 0.4080 0.0076 0.2845 -0.0061 -0.0113 -0.0179 -0.0103 -0.0065 0.0037 ( 69.87%) -0.8359* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0017 -0.0293 -0.0169 -0.0030 30. (0.00186) BD*( 1) N 1 - H 4 ( 30.13%) 0.5489* N 1 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0000 -0.5023 0.0048 0.0000 -0.7067 -0.0132 0.4080 0.0076 0.2845 -0.0061 0.0113 0.0179 -0.0103 -0.0065 0.0037 ( 69.87%) -0.8359* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0017 0.0293 -0.0169 -0.0030 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 2 105.2 90.0 108.5 90.0 3.3 -- -- -- 2. BD ( 1) N 1 - H 3 105.2 210.0 108.5 210.0 3.3 -- -- -- 3. BD ( 1) N 1 - H 4 105.2 330.0 108.5 330.0 3.3 -- -- -- 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 1.08 1.53 0.036 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.08 1.53 0.036 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.08 1.53 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99780 -0.54142 2. BD ( 1) N 1 - H 3 1.99780 -0.54142 3. BD ( 1) N 1 - H 4 1.99780 -0.54142 4. CR ( 1) N 1 1.99986 -14.23875 5. LP ( 1) N 1 1.99671 -0.30050 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.11917 7. RY*( 2) N 1 0.00000 3.62259 8. RY*( 3) N 1 0.00000 0.81928 9. RY*( 4) N 1 0.00000 0.81928 10. RY*( 5) N 1 0.00000 0.72715 11. RY*( 6) N 1 0.00000 2.33091 12. RY*( 7) N 1 0.00000 2.00518 13. RY*( 8) N 1 0.00000 2.00499 14. RY*( 9) N 1 0.00000 2.33110 15. RY*( 10) N 1 0.00000 2.06536 16. RY*( 1) H 2 0.00118 1.22803 17. RY*( 2) H 2 0.00017 1.68473 18. RY*( 3) H 2 0.00013 2.22157 19. RY*( 4) H 2 0.00000 2.67890 20. RY*( 1) H 3 0.00118 1.22803 21. RY*( 2) H 3 0.00017 1.68473 22. RY*( 3) H 3 0.00013 2.22157 23. RY*( 4) H 3 0.00000 2.67890 24. RY*( 1) H 4 0.00118 1.22803 25. RY*( 2) H 4 0.00017 1.68473 26. RY*( 3) H 4 0.00013 2.22157 27. RY*( 4) H 4 0.00000 2.67890 28. BD*( 1) N 1 - H 2 0.00186 0.26483 29. BD*( 1) N 1 - H 3 0.00186 0.26483 30. BD*( 1) N 1 - H 4 0.00186 0.26483 ------------------------------- Total Lewis 9.98997 ( 99.8997%) Valence non-Lewis 0.00558 ( 0.0558%) Rydberg non-Lewis 0.00445 ( 0.0445%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.030222423 2 1 0.000000000 0.088435429 -0.010074141 3 1 0.076587328 -0.044217714 -0.010074141 4 1 -0.076587328 -0.044217715 -0.010074141 ------------------------------------------------------------------- Cartesian Forces: Max 0.088435429 RMS 0.045350795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087984610 RMS 0.058736107 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26701 R2 0.00000 0.26701 R3 0.00000 0.00000 0.26701 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.03441 0.16000 0.16000 0.26701 0.26701 Eigenvalues --- 0.26701 RFO step: Lambda=-7.54485323D-02 EMin= 3.44127913D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.12880758 RMS(Int)= 0.00585000 Iteration 2 RMS(Cart)= 0.00314497 RMS(Int)= 0.00356064 Iteration 3 RMS(Cart)= 0.00004098 RMS(Int)= 0.00356039 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00356039 ClnCor: largest displacement from symmetrization is 1.08D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21768 -0.08798 0.00000 -0.16648 -0.16335 2.05434 R2 2.21768 -0.08798 0.00000 -0.16648 -0.16335 2.05434 R3 2.21768 -0.08798 0.00000 -0.16648 -0.16335 2.05434 A1 1.97902 -0.00042 0.00000 -0.02986 -0.04928 1.92974 A2 1.97902 -0.01261 0.00000 -0.05360 -0.04928 1.92974 A3 1.97902 -0.01261 0.00000 -0.05360 -0.04928 1.92974 D1 -2.28937 0.02464 0.00000 0.14537 0.14635 -2.14302 Item Value Threshold Converged? Maximum Force 0.087985 0.000450 NO RMS Force 0.058736 0.000300 NO Maximum Displacement 0.190329 0.001800 NO RMS Displacement 0.126440 0.001200 NO Predicted change in Energy=-3.669208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.131096 2 1 0 0.000000 -1.031812 0.211204 3 1 0 -0.893576 0.515906 0.211204 4 1 0 0.893576 0.515906 0.211204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.087109 0.000000 3 H 1.087109 1.787151 0.000000 4 H 1.087109 1.787151 1.787151 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 0.102690 2 1 0 0.000000 1.031812 -0.239610 3 1 0 -0.893576 -0.515906 -0.239610 4 1 0 0.893576 -0.515906 -0.239610 --------------------------------------------------------------------- Rotational constants (GHZ): 265.8765891 265.8765891 157.0035720 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 11.1105726732 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= 3.44D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5445853395 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0148 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.024244292 2 1 0.000000000 0.051789144 -0.008081431 3 1 0.044850714 -0.025894572 -0.008081431 4 1 -0.044850714 -0.025894572 -0.008081431 ------------------------------------------------------------------- Cartesian Forces: Max 0.051789144 RMS 0.027126341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051699457 RMS 0.034585650 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.91D-02 DEPred=-3.67D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8931D-01 Trust test= 1.07D+00 RLast= 3.30D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24965 R2 -0.01736 0.24965 R3 -0.01736 -0.01736 0.24965 A1 -0.01635 -0.01635 -0.01635 0.15727 A2 -0.00867 -0.00867 -0.00867 -0.00286 0.15789 A3 -0.00867 -0.00867 -0.00867 -0.00286 -0.00211 D1 -0.01939 -0.01939 -0.01939 0.00045 -0.00185 A3 D1 A3 0.15789 D1 -0.00185 0.00830 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04941 0.16000 0.16024 0.21551 0.26701 Eigenvalues --- 0.26701 RFO step: Lambda=-2.29168283D-03 EMin= 4.94076619D-02 Quartic linear search produced a step of 0.87230. Iteration 1 RMS(Cart)= 0.10180677 RMS(Int)= 0.00352142 Iteration 2 RMS(Cart)= 0.00180790 RMS(Int)= 0.00277014 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00277014 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00277014 ClnCor: largest displacement from symmetrization is 2.89D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 -0.05170 -0.14249 -0.02058 -0.15502 1.89932 R2 2.05434 -0.05170 -0.14249 -0.02058 -0.15502 1.89932 R3 2.05434 -0.05170 -0.14249 -0.02058 -0.15502 1.89932 A1 1.92974 -0.00103 -0.04299 0.09669 0.01091 1.94064 A2 1.92974 -0.00905 -0.04299 0.03407 0.01091 1.94064 A3 1.92974 -0.00905 -0.04299 0.03407 0.01091 1.94064 D1 -2.14302 0.01377 0.12766 -0.16972 -0.02955 -2.17257 Item Value Threshold Converged? Maximum Force 0.051699 0.000450 NO RMS Force 0.034586 0.000300 NO Maximum Displacement 0.140351 0.001800 NO RMS Displacement 0.094675 0.001200 NO Predicted change in Energy=-1.574368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.104233 2 1 0 0.000000 -0.957542 0.201203 3 1 0 -0.829256 0.478771 0.201203 4 1 0 0.829256 0.478771 0.201203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005076 0.000000 3 H 1.005076 1.658511 0.000000 4 H 1.005076 1.658511 1.658511 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 0.091631 2 1 0 0.000000 0.957542 -0.213805 3 1 0 -0.829256 -0.478771 -0.213805 4 1 0 0.829256 -0.478771 -0.213805 --------------------------------------------------------------------- Rotational constants (GHZ): 312.3347533 312.3347533 182.3036110 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0138009724 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= 2.90D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5562135510 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.017834169 2 1 0.000000000 -0.003440933 0.005944723 3 1 -0.002979935 0.001720466 0.005944723 4 1 0.002979935 0.001720466 0.005944723 ------------------------------------------------------------------- Cartesian Forces: Max 0.017834169 RMS 0.006188678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006913977 RMS 0.004824307 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-02 DEPred=-1.57D-02 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1235D-01 Trust test= 7.39D-01 RLast= 2.71D-01 DXMaxT set to 8.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30187 R2 0.03486 0.30187 R3 0.03486 0.03486 0.30187 A1 0.00507 0.00507 0.00507 0.15480 A2 0.01418 0.01418 0.01418 -0.00327 0.15939 A3 0.01418 0.01418 0.01418 -0.00327 -0.00061 D1 -0.01542 -0.01542 -0.01542 -0.00433 -0.00566 A3 D1 A3 0.15939 D1 -0.00566 0.00488 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04682 0.15953 0.16000 0.26701 0.26701 Eigenvalues --- 0.37816 RFO step: Lambda=-1.55176386D-03 EMin= 4.68175582D-02 Quartic linear search produced a step of -0.08020. Iteration 1 RMS(Cart)= 0.03729228 RMS(Int)= 0.00438933 Iteration 2 RMS(Cart)= 0.00257384 RMS(Int)= 0.00341405 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00341404 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00341404 ClnCor: largest displacement from symmetrization is 7.75D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89932 0.00508 0.01243 0.00897 0.02143 1.92075 R2 1.89932 0.00508 0.01243 0.00897 0.02143 1.92075 R3 1.89932 0.00508 0.01243 0.00897 0.02143 1.92075 A1 1.94064 -0.00042 -0.00087 -0.05050 -0.05767 1.88297 A2 1.94064 -0.00432 -0.00087 -0.05409 -0.05767 1.88297 A3 1.94064 -0.00432 -0.00087 -0.05409 -0.05767 1.88297 D1 -2.17257 0.00691 0.00237 0.14538 0.14252 -2.03004 Item Value Threshold Converged? Maximum Force 0.006914 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.083650 0.001800 NO RMS Displacement 0.038073 0.001200 NO Predicted change in Energy=-9.023804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.148499 2 1 0 0.000000 -0.948822 0.215967 3 1 0 -0.821704 0.474411 0.215967 4 1 0 0.821704 0.474411 0.215967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016415 0.000000 3 H 1.016415 1.643408 0.000000 4 H 1.016415 1.643408 1.643408 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 0.109340 2 1 0 0.000000 0.948822 -0.255126 3 1 0 -0.821704 -0.474411 -0.255126 4 1 0 0.821704 -0.474411 -0.255126 --------------------------------------------------------------------- Rotational constants (GHZ): 298.8164165 298.8164165 185.6696965 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 11.8992524109 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= 2.88D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5575313857 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.005418708 2 1 0.000000000 0.001869579 0.001806236 3 1 0.001619103 -0.000934789 0.001806236 4 1 -0.001619103 -0.000934789 0.001806236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418708 RMS 0.002033794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255166 RMS 0.001997627 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.32D-03 DEPred=-9.02D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.3662D+00 5.3387D-01 Trust test= 1.46D+00 RLast= 1.78D-01 DXMaxT set to 8.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31786 R2 0.05085 0.31786 R3 0.05085 0.05085 0.31786 A1 0.01165 0.01165 0.01165 0.10946 A2 0.01458 0.01458 0.01458 -0.04926 0.11641 A3 0.01458 0.01458 0.01458 -0.04926 -0.04359 D1 -0.00318 -0.00318 -0.00318 -0.00044 -0.00914 A3 D1 A3 0.11641 D1 -0.00914 0.01953 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02713 0.14804 0.16000 0.26701 0.26701 Eigenvalues --- 0.42245 RFO step: Lambda=-1.72115192D-04 EMin= 2.71305064D-02 Quartic linear search produced a step of 0.48134. Iteration 1 RMS(Cart)= 0.03009717 RMS(Int)= 0.00347860 Iteration 2 RMS(Cart)= 0.00121426 RMS(Int)= 0.00322423 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00322423 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00322423 ClnCor: largest displacement from symmetrization is 1.05D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92075 -0.00110 0.01031 -0.00839 0.00221 1.92295 R2 1.92075 -0.00110 0.01031 -0.00839 0.00221 1.92295 R3 1.92075 -0.00110 0.01031 -0.00839 0.00221 1.92295 A1 1.88297 -0.00047 -0.02776 -0.01016 -0.04506 1.83792 A2 1.88297 -0.00260 -0.02776 -0.01596 -0.04506 1.83792 A3 1.88297 -0.00260 -0.02776 -0.01596 -0.04506 1.83792 D1 -2.03004 0.00326 0.06860 0.02849 0.09247 -1.93758 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.055611 0.001800 NO RMS Displacement 0.030332 0.001200 NO Predicted change in Energy=-3.397604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.177927 2 1 0 0.000000 -0.934092 0.225739 3 1 0 -0.808947 0.467046 0.225739 4 1 0 0.808947 0.467046 0.225739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017582 0.000000 3 H 1.017582 1.617895 0.000000 4 H 1.017582 1.617895 1.617895 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 0.121100 2 1 0 0.000000 0.934092 -0.282566 3 1 0 -0.808947 -0.467046 -0.282566 4 1 0 0.808947 -0.467046 -0.282566 --------------------------------------------------------------------- Rotational constants (GHZ): 293.1071010 293.1071010 191.5718146 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 11.9019415744 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.82D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5577564928 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000629127 2 1 0.000000000 -0.000979567 -0.000209709 3 1 -0.000848330 0.000489784 -0.000209709 4 1 0.000848330 0.000489784 -0.000209709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979567 RMS 0.000532791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816006 RMS 0.000710094 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.25D-04 DEPred=-3.40D-04 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.3662D+00 3.6318D-01 Trust test= 6.63D-01 RLast= 1.21D-01 DXMaxT set to 8.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30399 R2 0.03698 0.30399 R3 0.03698 0.03698 0.30399 A1 0.00236 0.00236 0.00236 0.10880 A2 0.01330 0.01330 0.01330 -0.04883 0.12395 A3 0.01330 0.01330 0.01330 -0.04883 -0.03605 D1 -0.01560 -0.01560 -0.01560 -0.00167 -0.01750 A3 D1 A3 0.12395 D1 -0.01750 0.02642 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04171 0.14778 0.16000 0.26701 0.26701 Eigenvalues --- 0.38394 RFO step: Lambda=-1.99743948D-06 EMin= 4.17057439D-02 Quartic linear search produced a step of -0.17307. Iteration 1 RMS(Cart)= 0.00542652 RMS(Int)= 0.00022935 Iteration 2 RMS(Cart)= 0.00002888 RMS(Int)= 0.00022696 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022696 ClnCor: largest displacement from symmetrization is 1.88D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92295 0.00082 -0.00038 0.00137 0.00093 1.92389 R2 1.92295 0.00082 -0.00038 0.00137 0.00093 1.92389 R3 1.92295 0.00082 -0.00038 0.00137 0.00093 1.92389 A1 1.83792 0.00017 0.00780 -0.00090 0.00752 1.84544 A2 1.83792 0.00069 0.00780 -0.00029 0.00752 1.84544 A3 1.83792 0.00069 0.00780 -0.00029 0.00752 1.84544 D1 -1.93758 -0.00074 -0.01600 0.00123 -0.01452 -1.95210 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.008593 0.001800 NO RMS Displacement 0.005387 0.001200 NO Predicted change in Energy=-1.362180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.173380 2 1 0 0.000000 -0.937222 0.224232 3 1 0 -0.811658 0.468611 0.224232 4 1 0 0.811658 0.468611 0.224232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018077 0.000000 3 H 1.018077 1.623316 0.000000 4 H 1.018077 1.623316 1.623316 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 0.119283 2 1 0 0.000000 0.937222 -0.278328 3 1 0 -0.811658 -0.468611 -0.278328 4 1 0 0.811658 -0.468611 -0.278328 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6535679 293.6535679 190.2943244 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 11.8933633469 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. SCF Done: E(RB3LYP) = -56.5577687049 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000102515 2 1 0.000000000 0.000072879 -0.000034172 3 1 0.000063115 -0.000036439 -0.000034172 4 1 -0.000063115 -0.000036439 -0.000034172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102515 RMS 0.000049955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080437 RMS 0.000052713 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.22D-05 DEPred=-1.36D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.3662D+00 5.8734D-02 Trust test= 8.97D-01 RLast= 1.96D-02 DXMaxT set to 8.12D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30954 R2 0.04252 0.30954 R3 0.04252 0.04252 0.30954 A1 0.00388 0.00388 0.00388 0.10936 A2 0.01622 0.01622 0.01622 -0.04717 0.12778 A3 0.01622 0.01622 0.01622 -0.04717 -0.03222 D1 -0.01754 -0.01754 -0.01754 -0.00294 -0.01926 A3 D1 A3 0.12778 D1 -0.01926 0.02567 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.04457 0.15122 0.16000 0.26701 0.26701 Eigenvalues --- 0.40276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.25366692D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99557 0.00443 Iteration 1 RMS(Cart)= 0.00013712 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 5.82D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92389 -0.00008 0.00000 -0.00023 -0.00024 1.92365 R2 1.92389 -0.00008 0.00000 -0.00023 -0.00024 1.92365 R3 1.92389 -0.00008 0.00000 -0.00023 -0.00024 1.92365 A1 1.84544 0.00000 -0.00003 0.00021 0.00018 1.84562 A2 1.84544 0.00000 -0.00003 0.00021 0.00018 1.84562 A3 1.84544 0.00000 -0.00003 0.00021 0.00018 1.84562 D1 -1.95210 0.00000 0.00006 -0.00041 -0.00034 -1.95244 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.973764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7359 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7359 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7359 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.173380 2 1 0 0.000000 -0.937222 0.224232 3 1 0 -0.811658 0.468611 0.224232 4 1 0 0.811658 0.468611 0.224232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018077 0.000000 3 H 1.018077 1.623316 0.000000 4 H 1.018077 1.623316 1.623316 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 0.119283 2 1 0 0.000000 0.937222 -0.278328 3 1 0 -0.811658 -0.468611 -0.278328 4 1 0 0.811658 -0.468611 -0.278328 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6535679 293.6535679 190.2943244 ********************************************************************** 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 -- -14.30572 -0.84464 -0.45026 -0.45026 -0.25320 Alpha virt. eigenvalues -- 0.07982 0.16919 0.16919 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71436 0.87549 0.87549 0.88548 1.13377 Alpha virt. eigenvalues -- 1.41876 1.41876 1.83031 2.09375 2.24218 Alpha virt. eigenvalues -- 2.24218 2.34614 2.34614 2.79261 2.95041 Alpha virt. eigenvalues -- 2.95041 3.19820 3.42886 3.42886 3.90448 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30572 -0.84464 -0.45026 -0.45026 -0.25320 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07655 2 2S 0.03460 0.41531 0.00000 0.00000 0.16196 3 2PX 0.00000 0.00000 0.00000 0.47877 0.00000 4 2PY 0.00000 0.00000 0.47877 0.00000 0.00000 5 2PZ -0.00146 -0.10805 0.00000 0.00000 0.55310 6 3S 0.00385 0.41235 0.00000 0.00000 0.35263 7 3PX 0.00000 0.00000 0.00000 0.23045 0.00000 8 3PY 0.00000 0.00000 0.23045 0.00000 0.00000 9 3PZ 0.00028 -0.04825 0.00000 0.00000 0.45255 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03762 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02983 0.00000 15 4YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 2 H 1S 0.00011 0.14702 0.28241 0.00000 -0.06582 17 2S -0.00042 0.02021 0.20981 0.00000 -0.06998 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14702 -0.14120 -0.24457 -0.06582 22 2S -0.00042 0.02021 -0.10491 -0.18170 -0.06998 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14702 -0.14120 0.24457 -0.06582 27 2S -0.00042 0.02021 -0.10491 0.18170 -0.06998 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07982 0.16919 0.16919 0.67851 0.67851 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41601 0.00000 0.00000 -0.34631 4 2PY 0.00000 0.00000 -0.41601 -0.34631 0.00000 5 2PZ -0.19616 0.00000 0.00000 0.00000 0.00000 6 3S 1.81021 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00214 0.00000 0.00000 1.08731 8 3PY 0.00000 0.00000 -1.00214 1.08731 0.00000 9 3PZ -0.47390 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.11800 0.00000 11 4YY -0.04056 0.00000 0.00623 -0.11800 0.00000 12 4ZZ -0.03139 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00720 0.00000 0.00000 0.13626 14 4XZ 0.00000 -0.01448 0.00000 0.00000 0.08635 15 4YZ 0.00000 0.00000 0.01448 0.08635 0.00000 16 2 H 1S -0.05317 0.00000 0.10318 -0.77139 0.00000 17 2S -0.91759 0.00000 1.63159 0.15103 0.00000 18 3PX 0.00000 0.00806 0.00000 0.00000 0.05411 19 3PY -0.00815 0.00000 0.00014 0.00833 0.00000 20 3PZ 0.00265 0.00000 -0.00539 0.01596 0.00000 21 3 H 1S -0.05317 0.08935 -0.05159 0.38569 0.66804 22 2S -0.91759 1.41300 -0.81579 -0.07552 -0.13080 23 3PX 0.00706 0.00191 0.00355 -0.01982 0.01978 24 3PY 0.00407 -0.00355 -0.00601 0.04267 -0.01982 25 3PZ 0.00265 -0.00467 0.00269 -0.00798 -0.01383 26 4 H 1S -0.05317 -0.08935 -0.05159 0.38569 -0.66804 27 2S -0.91759 -1.41300 -0.81579 -0.07552 0.13080 28 3PX -0.00706 0.00191 -0.00355 0.01982 0.01978 29 3PY 0.00407 0.00355 -0.00601 0.04267 0.01982 30 3PZ 0.00265 0.00467 0.00269 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71436 0.87549 0.87549 0.88548 1.13377 1 1 N 1S 0.01151 0.00000 0.00000 0.06783 -0.07923 2 2S -0.12799 0.00000 0.00000 -0.67832 -1.49850 3 2PX 0.00000 -0.88751 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88751 0.00000 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07969 0.15972 6 3S -0.16745 0.00000 0.00000 1.06914 3.94840 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13534 0.00000 0.00000 0.05461 -0.74754 10 4XX -0.08157 0.00000 0.14596 0.05879 -0.37788 11 4YY -0.08157 0.00000 -0.14596 0.05879 -0.37788 12 4ZZ -0.04338 0.00000 0.00000 -0.21487 -0.04238 13 4XY 0.00000 -0.16854 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12868 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12868 0.00000 0.00000 16 2 H 1S 0.00334 0.00000 -0.46186 0.64621 -0.30313 17 2S 0.20547 0.00000 1.58469 -0.58650 -0.77941 18 3PX 0.00000 -0.03633 0.00000 0.00000 0.00000 19 3PY -0.05281 0.00000 -0.14786 0.11192 -0.01885 20 3PZ 0.00872 0.00000 0.07697 0.01076 -0.08706 21 3 H 1S 0.00334 -0.39998 0.23093 0.64621 -0.30313 22 2S 0.20547 1.37238 -0.79234 -0.58650 -0.77941 23 3PX 0.04574 0.10181 -0.07976 -0.09693 0.01632 24 3PY 0.02641 0.07976 -0.00972 -0.05596 0.00942 25 3PZ 0.00872 0.06666 -0.03849 0.01076 -0.08706 26 4 H 1S 0.00334 0.39998 0.23093 0.64621 -0.30313 27 2S 0.20547 -1.37238 -0.79234 -0.58650 -0.77941 28 3PX -0.04574 0.10181 0.07976 0.09693 -0.01632 29 3PY 0.02641 -0.07976 -0.00972 -0.05596 0.00942 30 3PZ 0.00872 -0.06666 -0.03849 0.01076 -0.08706 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41876 1.41876 1.83031 2.09375 2.24218 1 1 N 1S 0.00000 0.00000 -0.06528 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65070 0.00000 0.00000 3 2PX 0.01931 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01931 0.00000 0.00000 -0.15901 5 2PZ 0.00000 0.00000 0.01958 0.00000 0.00000 6 3S 0.00000 0.00000 1.92981 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15545 0.00000 0.00000 0.69149 9 3PZ 0.00000 0.00000 -0.68242 0.00000 0.00000 10 4XX 0.00000 -0.35782 0.25679 0.00000 -0.38897 11 4YY 0.00000 0.35782 0.25679 0.00000 0.38897 12 4ZZ 0.00000 0.00000 -0.87786 0.00000 0.00000 13 4XY -0.41317 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51780 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51780 0.00000 0.00000 -0.22646 16 2 H 1S 0.00000 -0.07432 -0.47181 0.00000 -0.52312 17 2S 0.00000 -0.02768 -0.28017 0.00000 -0.00494 18 3PX -0.27510 0.00000 0.00000 0.58770 0.00000 19 3PY 0.00000 0.10272 0.00658 0.00000 -0.47186 20 3PZ 0.00000 0.26976 0.22795 0.00000 -0.35452 21 3 H 1S 0.06436 0.03716 -0.47181 0.00000 0.26156 22 2S 0.02397 0.01384 -0.28017 0.00000 0.00247 23 3PX 0.00826 0.16360 -0.00570 -0.29385 -0.05473 24 3PY 0.16360 -0.18065 -0.00329 0.50896 -0.37707 25 3PZ -0.23362 -0.13488 0.22795 0.00000 0.17726 26 4 H 1S -0.06436 0.03716 -0.47181 0.00000 0.26156 27 2S -0.02397 0.01384 -0.28017 0.00000 0.00247 28 3PX 0.00826 -0.16360 0.00570 -0.29385 0.05473 29 3PY -0.16360 -0.18065 -0.00329 -0.50896 -0.37707 30 3PZ 0.23362 -0.13488 0.22795 0.00000 0.17726 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24218 2.34614 2.34614 2.79261 2.95041 1 1 N 1S 0.00000 0.00000 0.00000 0.00257 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15553 0.00000 3 2PX -0.15901 0.17563 0.00000 0.00000 0.03660 4 2PY 0.00000 0.00000 0.17563 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09977 0.00000 6 3S 0.00000 0.00000 0.00000 0.40979 0.00000 7 3PX 0.69149 0.06187 0.00000 0.00000 -0.37288 8 3PY 0.00000 0.00000 0.06187 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50885 0.00000 10 4XX 0.00000 0.00000 0.34842 -0.29382 0.00000 11 4YY 0.00000 0.00000 -0.34842 -0.29382 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76678 0.00000 13 4XY -0.44915 0.40232 0.00000 0.00000 -0.75884 14 4XZ -0.22646 0.58944 0.00000 0.00000 0.56628 15 4YZ 0.00000 0.00000 0.58944 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.34177 -0.07350 0.00000 17 2S 0.00000 0.00000 -0.27320 -0.12526 0.00000 18 3PX -0.34547 -0.30584 0.00000 0.00000 0.79274 19 3PY 0.00000 0.00000 0.03854 0.30776 0.00000 20 3PZ 0.00000 0.00000 -0.58821 0.56267 0.00000 21 3 H 1S 0.45304 -0.29598 -0.17088 -0.07350 -0.00719 22 2S 0.00428 0.23660 0.13660 -0.12526 -0.13437 23 3PX -0.44026 -0.04755 0.14912 -0.26653 0.12274 24 3PY -0.05473 0.14912 -0.21974 -0.15388 -0.38683 25 3PZ 0.30702 0.50941 0.29411 0.56267 0.33506 26 4 H 1S -0.45304 0.29598 -0.17088 -0.07350 0.00719 27 2S -0.00428 -0.23660 0.13660 -0.12526 0.13437 28 3PX -0.44026 -0.04755 -0.14912 0.26653 0.12274 29 3PY 0.05473 -0.14912 -0.21974 -0.15388 0.38683 30 3PZ -0.30702 -0.50941 0.29411 0.56267 -0.33506 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95041 3.19820 3.42886 3.42886 3.90448 1 1 N 1S 0.00000 -0.20398 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72501 0.00000 0.00000 0.89741 3 2PX 0.00000 0.00000 0.84005 0.00000 0.00000 4 2PY -0.03660 0.00000 0.00000 0.84005 0.00000 5 2PZ 0.00000 -0.41192 0.00000 0.00000 0.39001 6 3S 0.00000 2.02283 0.00000 0.00000 2.56974 7 3PX 0.00000 0.00000 0.98057 0.00000 0.00000 8 3PY 0.37288 0.00000 0.00000 0.98057 0.00000 9 3PZ 0.00000 -0.40258 0.00000 0.00000 -0.18353 10 4XX 0.65717 -0.11240 0.00000 -0.82233 -1.76442 11 4YY -0.65717 -0.11240 0.00000 0.82233 -1.76442 12 4ZZ 0.00000 -0.69902 0.00000 0.00000 -1.34733 13 4XY 0.00000 0.00000 -0.94955 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.89007 0.00000 0.00000 15 4YZ -0.56628 0.00000 0.00000 -0.89007 0.00000 16 2 H 1S -0.00830 -0.41668 0.00000 -1.04109 0.42406 17 2S -0.15515 -0.45540 0.00000 -0.64731 -0.38176 18 3PX 0.00000 0.00000 -0.08457 0.00000 0.00000 19 3PY 0.10059 0.66574 0.00000 1.10881 -0.43608 20 3PZ 0.38690 -0.28783 0.00000 -0.46436 0.25277 21 3 H 1S 0.00415 -0.41668 0.90161 0.52054 0.42406 22 2S 0.07758 -0.45540 0.56058 0.32365 -0.38176 23 3PX 0.38683 -0.57655 0.81046 0.51675 0.37765 24 3PY -0.56941 -0.33287 0.51675 0.21377 0.21804 25 3PZ -0.19345 -0.28783 0.40214 0.23218 0.25277 26 4 H 1S 0.00415 -0.41668 -0.90161 0.52054 0.42406 27 2S 0.07758 -0.45540 -0.56058 0.32365 -0.38176 28 3PX -0.38683 0.57655 0.81046 -0.51675 -0.37765 29 3PY -0.56941 -0.33287 -0.51675 0.21377 0.21804 30 3PZ -0.19345 -0.28783 -0.40214 0.23218 0.25277 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06300 2 2S -0.12244 0.39982 3 2PX 0.00000 0.00000 0.45844 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ -0.04430 0.08931 0.00000 0.00000 0.63519 6 3S -0.21150 0.45700 0.00000 0.00000 0.30097 7 3PX 0.00000 0.00000 0.22066 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22066 0.00000 9 3PZ -0.04942 0.10653 0.00000 0.00000 0.51104 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03928 13 4XY 0.00000 0.00000 -0.01302 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04859 0.10080 0.00000 0.27042 -0.10458 17 2S 0.00180 -0.00591 0.00000 0.20090 -0.08178 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01616 21 3 H 1S -0.04859 0.10080 -0.23419 -0.13521 -0.10458 22 2S 0.00180 -0.00591 -0.17399 -0.10045 -0.08178 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01616 26 4 H 1S -0.04859 0.10080 0.23419 -0.13521 -0.10458 27 2S 0.00180 -0.00591 0.17399 -0.10045 -0.08178 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01616 6 7 8 9 10 6 3S 0.58880 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.27938 0.00000 0.00000 0.41427 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07482 0.00000 0.13016 -0.07377 -0.00932 17 2S -0.03269 0.00000 0.09670 -0.06529 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01364 -0.00016 21 3 H 1S 0.07482 -0.11272 -0.06508 -0.07377 0.00065 22 2S -0.03269 -0.08375 -0.04835 -0.06529 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01364 0.00009 26 4 H 1S 0.07482 0.11272 -0.06508 -0.07377 0.00065 27 2S -0.03269 0.08375 -0.04835 -0.06529 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01364 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00181 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01252 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00181 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00181 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13366 0.09865 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00752 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00752 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13366 0.09865 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13366 0.09865 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06300 2 2S -0.02721 0.39982 3 2PX 0.00000 0.00000 0.45844 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63519 6 3S -0.03635 0.35440 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26538 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 0.02602 0.00000 0.08072 0.01324 17 2S 0.00014 -0.00250 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02602 0.06054 0.02018 0.01324 22 2S 0.00014 -0.00250 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02602 0.06054 0.02018 0.01324 27 2S 0.00014 -0.00250 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58880 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.41427 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02374 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03034 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02297 0.00000 0.04787 0.01371 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03034 0.04973 0.01658 0.01594 0.00025 22 2S -0.02297 0.03590 0.01197 0.01371 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03034 0.04973 0.01658 0.01594 0.00025 27 2S -0.02297 0.03590 0.01197 0.01371 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00387 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.08799 0.09865 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.08799 0.09865 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.08799 0.09865 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79174 3 2PX 0.75589 4 2PY 0.75589 5 2PZ 0.96713 6 3S 0.91007 7 3PX 0.39492 8 3PY 0.39492 9 3PZ 0.77840 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51675 17 2S 0.21976 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51675 22 2S 0.21976 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21976 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703227 0.337919 0.337919 0.337919 2 H 0.337919 0.487818 -0.032366 -0.032366 3 H 0.337919 -0.032366 0.487818 -0.032366 4 H 0.337919 -0.032366 -0.032366 0.487818 Mulliken charges: 1 1 N -0.716985 2 H 0.238995 3 H 0.238995 4 H 0.238995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8469 Tot= 1.8469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1596 YY= -6.1596 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8543 YY= 0.8543 ZZ= -1.7086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8497 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8497 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7180 YYYY= -9.7180 ZZZZ= -9.7145 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2393 XXZZ= -3.2739 YYZZ= -3.2739 XXYZ= 0.3117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189336334685D+01 E-N=-1.556659825782D+02 KE= 5.604542986970D+01 Symmetry A' KE= 5.342537795977D+01 Symmetry A" KE= 2.620051909927D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305720 21.960798 2 (A1)--O -0.844637 1.812501 3 (E)--O -0.450261 1.310026 4 (E)--O -0.450261 1.310026 5 (A1)--O -0.253200 1.629364 6 (A1)--V 0.079822 1.024199 7 (E)--V 0.169189 1.055212 8 (E)--V 0.169189 1.055212 9 (E)--V 0.678508 1.653218 10 (E)--V 0.678508 1.653218 11 (A1)--V 0.714362 2.707958 12 (E)--V 0.875492 2.900544 13 (E)--V 0.875492 2.900544 14 (A1)--V 0.885484 2.592033 15 (A1)--V 1.133771 2.047996 16 (E)--V 1.418760 2.413145 17 (E)--V 1.418760 2.413145 18 (A1)--V 1.830307 2.869585 19 (A2)--V 2.093754 2.922581 20 (E)--V 2.242181 3.248132 21 (E)--V 2.242181 3.248132 22 (E)--V 2.346139 3.392467 23 (E)--V 2.346139 3.392467 24 (A1)--V 2.792614 3.726788 25 (E)--V 2.950412 3.924249 26 (E)--V 2.950412 3.924249 27 (A1)--V 3.198199 5.750685 28 (E)--V 3.428858 5.351197 29 (E)--V 3.428858 5.351197 30 (A1)--V 3.904481 8.821646 Total kinetic energy from orbitals= 5.604542986970D+01 ******************************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: Ammonia optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16814 2 N 1 S Val( 2S) 1.53318 -0.57745 3 N 1 S Ryd( 3S) 0.00043 1.20833 4 N 1 S Ryd( 4S) 0.00000 3.73002 5 N 1 px Val( 2p) 1.37251 -0.16302 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37251 -0.16302 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.83285 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73499 11 N 1 dxy Ryd( 3d) 0.00016 2.41090 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41090 15 N 1 dz2 Ryd( 3d) 0.00194 2.07949 16 H 2 S Val( 1S) 0.62249 0.13584 17 H 2 S Ryd( 2S) 0.00093 0.57871 18 H 2 px Ryd( 2p) 0.00034 2.31967 19 H 2 py Ryd( 2p) 0.00053 2.93306 20 H 2 pz Ryd( 2p) 0.00066 2.40555 21 H 3 S Val( 1S) 0.62249 0.13584 22 H 3 S Ryd( 2S) 0.00093 0.57871 23 H 3 px Ryd( 2p) 0.00048 2.77971 24 H 3 py Ryd( 2p) 0.00039 2.47302 25 H 3 pz Ryd( 2p) 0.00066 2.40555 26 H 4 S Val( 1S) 0.62249 0.13584 27 H 4 S Ryd( 2S) 0.00093 0.57871 28 H 4 px Ryd( 2p) 0.00048 2.77971 29 H 4 py Ryd( 2p) 0.00039 2.47302 30 H 4 pz Ryd( 2p) 0.00066 2.40555 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11105 0.01429 8.12515 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% 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( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2911 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2911 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2911 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.40%)p 2.93( 74.50%)d 0.00( 0.10%) 0.0001 0.5039 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8617 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 0.0000 0.0017 -0.5216 17. (0.00045) RY*( 2) H 2 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 0.0000 0.1501 0.8437 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 -0.0015 -0.0009 -0.5216 21. (0.00045) RY*( 2) H 3 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 -0.1300 -0.0750 0.8437 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 0.0015 -0.0009 -0.5216 25. (0.00045) RY*( 2) H 4 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 0.1300 -0.0750 0.8437 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.06%)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( 75.06%)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( 75.06%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60411 2. BD ( 1) N 1 - H 3 1.99909 -0.60411 3. BD ( 1) N 1 - H 4 1.99909 -0.60411 4. CR ( 1) N 1 1.99982 -14.16774 5. LP ( 1) N 1 1.99721 -0.31766 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20798 7. RY*( 2) N 1 0.00000 3.73002 8. RY*( 3) N 1 0.00000 0.77342 9. RY*( 4) N 1 0.00000 0.77342 10. RY*( 5) N 1 0.00000 0.73751 11. RY*( 6) N 1 0.00000 2.40887 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40910 15. RY*( 10) N 1 0.00000 2.08091 16. RY*( 1) H 2 0.00112 1.11283 17. RY*( 2) H 2 0.00045 1.84891 18. RY*( 3) H 2 0.00034 2.31967 19. RY*( 4) H 2 0.00000 2.94695 20. RY*( 1) H 3 0.00112 1.11283 21. RY*( 2) H 3 0.00045 1.84891 22. RY*( 3) H 3 0.00034 2.31967 23. RY*( 4) H 3 0.00000 2.94695 24. RY*( 1) H 4 0.00112 1.11283 25. RY*( 2) H 4 0.00045 1.84891 26. RY*( 3) H 4 0.00034 2.31967 27. RY*( 4) H 4 0.00000 2.94695 28. BD*( 1) N 1 - H 2 0.00000 0.48598 29. BD*( 1) N 1 - H 3 0.00000 0.48598 30. BD*( 1) N 1 - H 4 0.00000 0.48598 ------------------------------- 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 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|H3N1|HHC16|13-Ma r-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Ammonia optimisation||0,1|N,0.,0.,-0.1733797 554|H,0.0000000021,-0.9372220147,0.2242318019|H,-0.8116580748,0.468611 0055,0.2242318019|H,0.8116580727,0.4686110092,0.2242318019||Version=EM 64W-G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=1.746e-009|RMSF=4.996e-0 05|Dipole=0.,0.,0.7266083|Quadrupole=0.6351409,0.6351409,-1.2702818,0. ,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 10:08:02 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" -------------------- Ammonia optimisation -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1733797554 H,0,0.0000000021,-0.9372220147,0.2242318019 H,0,-0.8116580748,0.4686110055,0.2242318019 H,0,0.8116580727,0.4686110092,0.2242318019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0181 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0181 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7359 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7359 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7359 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.173380 2 1 0 0.000000 -0.937222 0.224232 3 1 0 -0.811658 0.468611 0.224232 4 1 0 0.811658 0.468611 0.224232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018077 0.000000 3 H 1.018077 1.623316 0.000000 4 H 1.018077 1.623316 1.623316 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 0.119283 2 1 0 0.000000 0.937222 -0.278328 3 1 0 -0.811658 -0.468611 -0.278328 4 1 0 0.811658 -0.468611 -0.278328 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6535679 293.6535679 190.2943244 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 11.8933633469 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 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian\hhc_nh3_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. SCF Done: E(RB3LYP) = -56.5577687049 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.58 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 -- -14.30572 -0.84464 -0.45026 -0.45026 -0.25320 Alpha virt. eigenvalues -- 0.07982 0.16919 0.16919 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71436 0.87549 0.87549 0.88548 1.13377 Alpha virt. eigenvalues -- 1.41876 1.41876 1.83031 2.09375 2.24218 Alpha virt. eigenvalues -- 2.24218 2.34614 2.34614 2.79261 2.95041 Alpha virt. eigenvalues -- 2.95041 3.19820 3.42886 3.42886 3.90448 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30572 -0.84464 -0.45026 -0.45026 -0.25320 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07655 2 2S 0.03460 0.41531 0.00000 0.00000 0.16196 3 2PX 0.00000 0.00000 0.47877 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47877 0.00000 5 2PZ -0.00146 -0.10805 0.00000 0.00000 0.55310 6 3S 0.00385 0.41235 0.00000 0.00000 0.35263 7 3PX 0.00000 0.00000 0.23045 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23045 0.00000 9 3PZ 0.00028 -0.04825 0.00000 0.00000 0.45255 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03762 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02983 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02983 0.00000 16 2 H 1S 0.00011 0.14702 0.00000 0.28241 -0.06582 17 2S -0.00042 0.02021 0.00000 0.20981 -0.06998 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14702 -0.24457 -0.14120 -0.06582 22 2S -0.00042 0.02021 -0.18170 -0.10491 -0.06998 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14702 0.24457 -0.14120 -0.06582 27 2S -0.00042 0.02021 0.18170 -0.10491 -0.06998 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07982 0.16919 0.16919 0.67851 0.67851 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41601 -0.34631 0.00000 4 2PY 0.00000 -0.41601 0.00000 0.00000 -0.34631 5 2PZ -0.19616 0.00000 0.00000 0.00000 0.00000 6 3S 1.81021 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00214 1.08731 0.00000 8 3PY 0.00000 -1.00214 0.00000 0.00000 1.08731 9 3PZ -0.47390 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.00000 0.11800 11 4YY -0.04056 0.00623 0.00000 0.00000 -0.11800 12 4ZZ -0.03139 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00720 0.13626 0.00000 14 4XZ 0.00000 0.00000 -0.01448 0.08635 0.00000 15 4YZ 0.00000 0.01448 0.00000 0.00000 0.08635 16 2 H 1S -0.05317 0.10318 0.00000 0.00000 -0.77139 17 2S -0.91759 1.63159 0.00000 0.00000 0.15103 18 3PX 0.00000 0.00000 0.00806 0.05411 0.00000 19 3PY -0.00815 0.00014 0.00000 0.00000 0.00833 20 3PZ 0.00265 -0.00539 0.00000 0.00000 0.01596 21 3 H 1S -0.05317 -0.05159 0.08935 0.66804 0.38569 22 2S -0.91759 -0.81579 1.41300 -0.13080 -0.07552 23 3PX 0.00706 0.00355 0.00191 0.01978 -0.01982 24 3PY 0.00407 -0.00601 -0.00355 -0.01982 0.04267 25 3PZ 0.00265 0.00269 -0.00467 -0.01383 -0.00798 26 4 H 1S -0.05317 -0.05159 -0.08935 -0.66804 0.38569 27 2S -0.91759 -0.81579 -1.41300 0.13080 -0.07552 28 3PX -0.00706 -0.00355 0.00191 0.01978 0.01982 29 3PY 0.00407 -0.00601 0.00355 0.01982 0.04267 30 3PZ 0.00265 0.00269 0.00467 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71436 0.87549 0.87549 0.88548 1.13377 1 1 N 1S 0.01151 0.00000 0.00000 0.06783 -0.07923 2 2S -0.12799 0.00000 0.00000 -0.67832 -1.49850 3 2PX 0.00000 -0.88751 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88751 0.00000 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07969 0.15972 6 3S -0.16745 0.00000 0.00000 1.06914 3.94840 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13534 0.00000 0.00000 0.05461 -0.74754 10 4XX -0.08157 0.00000 0.14596 0.05879 -0.37788 11 4YY -0.08157 0.00000 -0.14596 0.05879 -0.37788 12 4ZZ -0.04338 0.00000 0.00000 -0.21487 -0.04238 13 4XY 0.00000 -0.16854 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12868 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12868 0.00000 0.00000 16 2 H 1S 0.00334 0.00000 -0.46186 0.64621 -0.30313 17 2S 0.20547 0.00000 1.58469 -0.58650 -0.77941 18 3PX 0.00000 -0.03633 0.00000 0.00000 0.00000 19 3PY -0.05281 0.00000 -0.14786 0.11192 -0.01885 20 3PZ 0.00872 0.00000 0.07697 0.01076 -0.08706 21 3 H 1S 0.00334 -0.39998 0.23093 0.64621 -0.30313 22 2S 0.20547 1.37238 -0.79234 -0.58650 -0.77941 23 3PX 0.04574 0.10181 -0.07976 -0.09693 0.01632 24 3PY 0.02641 0.07976 -0.00972 -0.05596 0.00942 25 3PZ 0.00872 0.06666 -0.03849 0.01076 -0.08706 26 4 H 1S 0.00334 0.39998 0.23093 0.64621 -0.30313 27 2S 0.20547 -1.37238 -0.79234 -0.58650 -0.77941 28 3PX -0.04574 0.10181 0.07976 0.09693 -0.01632 29 3PY 0.02641 -0.07976 -0.00972 -0.05596 0.00942 30 3PZ 0.00872 -0.06666 -0.03849 0.01076 -0.08706 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41876 1.41876 1.83031 2.09375 2.24218 1 1 N 1S 0.00000 0.00000 -0.06528 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65070 0.00000 0.00000 3 2PX 0.00000 0.01931 0.00000 0.00000 0.00000 4 2PY 0.01931 0.00000 0.00000 0.00000 -0.15901 5 2PZ 0.00000 0.00000 0.01958 0.00000 0.00000 6 3S 0.00000 0.00000 1.92981 0.00000 0.00000 7 3PX 0.00000 0.15545 0.00000 0.00000 0.00000 8 3PY 0.15545 0.00000 0.00000 0.00000 0.69149 9 3PZ 0.00000 0.00000 -0.68242 0.00000 0.00000 10 4XX -0.35782 0.00000 0.25679 0.00000 -0.38897 11 4YY 0.35782 0.00000 0.25679 0.00000 0.38897 12 4ZZ 0.00000 0.00000 -0.87786 0.00000 0.00000 13 4XY 0.00000 -0.41317 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51780 0.00000 0.00000 0.00000 15 4YZ 0.51780 0.00000 0.00000 0.00000 -0.22646 16 2 H 1S -0.07432 0.00000 -0.47181 0.00000 -0.52312 17 2S -0.02768 0.00000 -0.28017 0.00000 -0.00494 18 3PX 0.00000 -0.27510 0.00000 0.58770 0.00000 19 3PY 0.10272 0.00000 0.00658 0.00000 -0.47186 20 3PZ 0.26976 0.00000 0.22795 0.00000 -0.35452 21 3 H 1S 0.03716 0.06436 -0.47181 0.00000 0.26156 22 2S 0.01384 0.02397 -0.28017 0.00000 0.00247 23 3PX 0.16360 0.00826 -0.00570 -0.29385 -0.05473 24 3PY -0.18065 0.16360 -0.00329 0.50896 -0.37707 25 3PZ -0.13488 -0.23362 0.22795 0.00000 0.17726 26 4 H 1S 0.03716 -0.06436 -0.47181 0.00000 0.26156 27 2S 0.01384 -0.02397 -0.28017 0.00000 0.00247 28 3PX -0.16360 0.00826 0.00570 -0.29385 0.05473 29 3PY -0.18065 -0.16360 -0.00329 -0.50896 -0.37707 30 3PZ -0.13488 0.23362 0.22795 0.00000 0.17726 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24218 2.34614 2.34614 2.79261 2.95041 1 1 N 1S 0.00000 0.00000 0.00000 0.00257 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15553 0.00000 3 2PX -0.15901 0.17563 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17563 0.00000 -0.03660 5 2PZ 0.00000 0.00000 0.00000 -0.09977 0.00000 6 3S 0.00000 0.00000 0.00000 0.40979 0.00000 7 3PX 0.69149 0.06187 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.06187 0.00000 0.37288 9 3PZ 0.00000 0.00000 0.00000 -0.50885 0.00000 10 4XX 0.00000 0.00000 0.34842 -0.29382 0.65717 11 4YY 0.00000 0.00000 -0.34842 -0.29382 -0.65717 12 4ZZ 0.00000 0.00000 0.00000 0.76678 0.00000 13 4XY -0.44915 0.40232 0.00000 0.00000 0.00000 14 4XZ -0.22646 0.58944 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.58944 0.00000 -0.56628 16 2 H 1S 0.00000 0.00000 0.34177 -0.07350 -0.00830 17 2S 0.00000 0.00000 -0.27320 -0.12526 -0.15515 18 3PX -0.34547 -0.30584 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.03854 0.30776 0.10059 20 3PZ 0.00000 0.00000 -0.58821 0.56267 0.38690 21 3 H 1S 0.45304 -0.29598 -0.17088 -0.07350 0.00415 22 2S 0.00428 0.23660 0.13660 -0.12526 0.07758 23 3PX -0.44026 -0.04755 0.14912 -0.26653 0.38683 24 3PY -0.05473 0.14912 -0.21974 -0.15388 -0.56941 25 3PZ 0.30702 0.50941 0.29411 0.56267 -0.19345 26 4 H 1S -0.45304 0.29598 -0.17088 -0.07350 0.00415 27 2S -0.00428 -0.23660 0.13660 -0.12526 0.07758 28 3PX -0.44026 -0.04755 -0.14912 0.26653 -0.38683 29 3PY 0.05473 -0.14912 -0.21974 -0.15388 -0.56941 30 3PZ -0.30702 -0.50941 0.29411 0.56267 -0.19345 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95041 3.19820 3.42886 3.42886 3.90448 1 1 N 1S 0.00000 -0.20398 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72501 0.00000 0.00000 0.89741 3 2PX 0.03660 0.00000 0.84005 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84005 0.00000 5 2PZ 0.00000 -0.41192 0.00000 0.00000 0.39001 6 3S 0.00000 2.02283 0.00000 0.00000 2.56974 7 3PX -0.37288 0.00000 0.98057 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98057 0.00000 9 3PZ 0.00000 -0.40258 0.00000 0.00000 -0.18353 10 4XX 0.00000 -0.11240 0.00000 -0.82233 -1.76442 11 4YY 0.00000 -0.11240 0.00000 0.82233 -1.76442 12 4ZZ 0.00000 -0.69902 0.00000 0.00000 -1.34733 13 4XY -0.75884 0.00000 -0.94955 0.00000 0.00000 14 4XZ 0.56628 0.00000 -0.89007 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89007 0.00000 16 2 H 1S 0.00000 -0.41668 0.00000 -1.04109 0.42406 17 2S 0.00000 -0.45540 0.00000 -0.64731 -0.38176 18 3PX 0.79274 0.00000 -0.08457 0.00000 0.00000 19 3PY 0.00000 0.66574 0.00000 1.10881 -0.43608 20 3PZ 0.00000 -0.28783 0.00000 -0.46436 0.25277 21 3 H 1S -0.00719 -0.41668 0.90161 0.52054 0.42406 22 2S -0.13437 -0.45540 0.56058 0.32365 -0.38176 23 3PX 0.12274 -0.57655 0.81046 0.51675 0.37765 24 3PY -0.38683 -0.33287 0.51675 0.21377 0.21804 25 3PZ 0.33506 -0.28783 0.40214 0.23218 0.25277 26 4 H 1S 0.00719 -0.41668 -0.90161 0.52054 0.42406 27 2S 0.13437 -0.45540 -0.56058 0.32365 -0.38176 28 3PX 0.12274 0.57655 0.81046 -0.51675 -0.37765 29 3PY 0.38683 -0.33287 -0.51675 0.21377 0.21804 30 3PZ -0.33506 -0.28783 -0.40214 0.23218 0.25277 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06300 2 2S -0.12244 0.39982 3 2PX 0.00000 0.00000 0.45844 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ -0.04430 0.08931 0.00000 0.00000 0.63519 6 3S -0.21150 0.45700 0.00000 0.00000 0.30097 7 3PX 0.00000 0.00000 0.22066 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22066 0.00000 9 3PZ -0.04942 0.10653 0.00000 0.00000 0.51104 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03928 13 4XY 0.00000 0.00000 -0.01302 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04859 0.10080 0.00000 0.27042 -0.10458 17 2S 0.00180 -0.00591 0.00000 0.20090 -0.08178 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01616 21 3 H 1S -0.04859 0.10080 -0.23419 -0.13521 -0.10458 22 2S 0.00180 -0.00591 -0.17399 -0.10045 -0.08178 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01616 26 4 H 1S -0.04859 0.10080 0.23419 -0.13521 -0.10458 27 2S 0.00180 -0.00591 0.17399 -0.10045 -0.08178 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01616 6 7 8 9 10 6 3S 0.58880 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.27938 0.00000 0.00000 0.41427 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07482 0.00000 0.13016 -0.07377 -0.00932 17 2S -0.03269 0.00000 0.09670 -0.06529 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01364 -0.00016 21 3 H 1S 0.07482 -0.11272 -0.06508 -0.07377 0.00065 22 2S -0.03269 -0.08375 -0.04835 -0.06529 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01364 0.00009 26 4 H 1S 0.07482 0.11272 -0.06508 -0.07377 0.00065 27 2S -0.03269 0.08375 -0.04835 -0.06529 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01364 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00181 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01252 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00181 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00181 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13366 0.09865 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00752 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00752 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13366 0.09865 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13366 0.09865 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06300 2 2S -0.02721 0.39982 3 2PX 0.00000 0.00000 0.45844 4 2PY 0.00000 0.00000 0.00000 0.45844 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63519 6 3S -0.03635 0.35440 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11459 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26538 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 0.02602 0.00000 0.08072 0.01324 17 2S 0.00014 -0.00250 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02602 0.06054 0.02018 0.01324 22 2S 0.00014 -0.00250 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02602 0.06054 0.02018 0.01324 27 2S 0.00014 -0.00250 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58880 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.41427 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02374 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03034 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02297 0.00000 0.04787 0.01371 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03034 0.04973 0.01658 0.01594 0.00025 22 2S -0.02297 0.03590 0.01197 0.01371 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03034 0.04973 0.01658 0.01594 0.00025 27 2S -0.02297 0.03590 0.01197 0.01371 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00387 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.08799 0.09865 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.08799 0.09865 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.08799 0.09865 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79174 3 2PX 0.75589 4 2PY 0.75589 5 2PZ 0.96713 6 3S 0.91007 7 3PX 0.39492 8 3PY 0.39492 9 3PZ 0.77840 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51675 17 2S 0.21976 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51675 22 2S 0.21976 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21976 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703227 0.337919 0.337919 0.337919 2 H 0.337919 0.487818 -0.032366 -0.032366 3 H 0.337919 -0.032366 0.487818 -0.032366 4 H 0.337919 -0.032366 -0.032366 0.487818 Mulliken charges: 1 1 N -0.716985 2 H 0.238995 3 H 0.238995 4 H 0.238995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390826 2 H 0.130275 3 H 0.130275 4 H 0.130275 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8469 Tot= 1.8469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1596 YY= -6.1596 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8543 YY= 0.8543 ZZ= -1.7086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8497 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8497 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7180 YYYY= -9.7180 ZZZZ= -9.7145 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2393 XXZZ= -3.2739 YYZZ= -3.2739 XXYZ= 0.3117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189336334685D+01 E-N=-1.556659826424D+02 KE= 5.604542989862D+01 Symmetry A' KE= 5.342537798278D+01 Symmetry A" KE= 2.620051915842D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305720 21.960798 2 (A1)--O -0.844637 1.812501 3 (E)--O -0.450261 1.310026 4 (E)--O -0.450261 1.310026 5 (A1)--O -0.253200 1.629364 6 (A1)--V 0.079822 1.024199 7 (E)--V 0.169189 1.055212 8 (E)--V 0.169189 1.055212 9 (E)--V 0.678508 1.653218 10 (E)--V 0.678508 1.653218 11 (A1)--V 0.714362 2.707958 12 (E)--V 0.875492 2.900544 13 (E)--V 0.875492 2.900544 14 (A1)--V 0.885484 2.592033 15 (A1)--V 1.133771 2.047996 16 (E)--V 1.418760 2.413145 17 (E)--V 1.418760 2.413145 18 (A1)--V 1.830307 2.869585 19 (A2)--V 2.093754 2.922581 20 (E)--V 2.242181 3.248132 21 (E)--V 2.242181 3.248132 22 (E)--V 2.346139 3.392467 23 (E)--V 2.346139 3.392467 24 (A1)--V 2.792614 3.726788 25 (E)--V 2.950412 3.924249 26 (E)--V 2.950412 3.924249 27 (A1)--V 3.198199 5.750685 28 (E)--V 3.428858 5.351197 29 (E)--V 3.428858 5.351197 30 (A1)--V 3.904481 8.821646 Total kinetic energy from orbitals= 5.604542989862D+01 Exact polarizability: 9.829 0.000 9.829 0.000 0.000 6.070 Approx polarizability: 11.926 0.000 11.926 0.000 0.000 7.120 ******************************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: Ammonia optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16814 2 N 1 S Val( 2S) 1.53318 -0.57745 3 N 1 S Ryd( 3S) 0.00043 1.20833 4 N 1 S Ryd( 4S) 0.00000 3.73002 5 N 1 px Val( 2p) 1.37251 -0.16302 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37251 -0.16302 8 N 1 py Ryd( 3p) 0.00158 0.77569 9 N 1 pz Val( 2p) 1.83285 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73499 11 N 1 dxy Ryd( 3d) 0.00016 2.41090 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41090 15 N 1 dz2 Ryd( 3d) 0.00194 2.07949 16 H 2 S Val( 1S) 0.62249 0.13584 17 H 2 S Ryd( 2S) 0.00093 0.57871 18 H 2 px Ryd( 2p) 0.00034 2.31967 19 H 2 py Ryd( 2p) 0.00053 2.93306 20 H 2 pz Ryd( 2p) 0.00066 2.40555 21 H 3 S Val( 1S) 0.62249 0.13584 22 H 3 S Ryd( 2S) 0.00093 0.57871 23 H 3 px Ryd( 2p) 0.00048 2.77971 24 H 3 py Ryd( 2p) 0.00039 2.47302 25 H 3 pz Ryd( 2p) 0.00066 2.40555 26 H 4 S Val( 1S) 0.62249 0.13584 27 H 4 S Ryd( 2S) 0.00093 0.57871 28 H 4 px Ryd( 2p) 0.00048 2.77971 29 H 4 py Ryd( 2p) 0.00039 2.47302 30 H 4 pz Ryd( 2p) 0.00066 2.40555 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11105 0.01429 8.12515 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% 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( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2911 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2911 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.06%)d 0.00( 0.09%) 0.0001 0.4985 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2911 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.40%)p 2.93( 74.50%)d 0.00( 0.10%) 0.0001 0.5039 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8617 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 0.0000 0.0017 -0.5216 17. (0.00045) RY*( 2) H 2 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 0.0000 0.1501 0.8437 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 -0.0015 -0.0009 -0.5216 21. (0.00045) RY*( 2) H 3 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 -0.1300 -0.0750 0.8437 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.79%)p 0.37( 27.21%) 0.0038 0.8532 0.0015 -0.0009 -0.5216 25. (0.00045) RY*( 2) H 4 s( 26.57%)p 2.76( 73.43%) -0.0017 0.5155 0.1300 -0.0750 0.8437 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.06%)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( 75.06%)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( 75.06%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60411 2. BD ( 1) N 1 - H 3 1.99909 -0.60411 3. BD ( 1) N 1 - H 4 1.99909 -0.60411 4. CR ( 1) N 1 1.99982 -14.16774 5. LP ( 1) N 1 1.99721 -0.31766 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20798 7. RY*( 2) N 1 0.00000 3.73002 8. RY*( 3) N 1 0.00000 0.77342 9. RY*( 4) N 1 0.00000 0.77342 10. RY*( 5) N 1 0.00000 0.73751 11. RY*( 6) N 1 0.00000 2.40887 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40910 15. RY*( 10) N 1 0.00000 2.08091 16. RY*( 1) H 2 0.00112 1.11283 17. RY*( 2) H 2 0.00045 1.84891 18. RY*( 3) H 2 0.00034 2.31967 19. RY*( 4) H 2 0.00000 2.94695 20. RY*( 1) H 3 0.00112 1.11283 21. RY*( 2) H 3 0.00045 1.84891 22. RY*( 3) H 3 0.00034 2.31967 23. RY*( 4) H 3 0.00000 2.94695 24. RY*( 1) H 4 0.00112 1.11283 25. RY*( 2) H 4 0.00045 1.84891 26. RY*( 3) H 4 0.00034 2.31967 27. RY*( 4) H 4 0.00000 2.94695 28. BD*( 1) N 1 - H 2 0.00000 0.48598 29. BD*( 1) N 1 - H 3 0.00000 0.48598 30. BD*( 1) N 1 - H 4 0.00000 0.48598 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0030 -0.0012 -0.0004 32.3543 33.9081 33.9082 Low frequencies --- 1090.1777 1694.0922 1694.0922 Diagonal vibrational polarizability: 0.1275544 0.1275549 3.2913810 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 -- 1090.1777 1694.0922 1694.0922 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8263 1.7999 1.7999 IR Inten -- 145.2524 13.5417 13.5418 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3460.1997 3588.6682 3588.6683 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2464 8.2581 8.2581 IR Inten -- 1.0662 0.2753 0.2753 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14582 6.14582 9.48395 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09313 14.09313 9.13268 Rotational constants (GHZ): 293.65357 293.65357 190.29432 Zero-point vibrational energy 90413.2 (Joules/Mol) 21.60926 (Kcal/Mol) Vibrational temperatures: 1568.52 2437.42 2437.42 4978.45 5163.29 (Kelvin) 5163.29 Zero-point correction= 0.034437 (Hartree/Particle) Thermal correction to Energy= 0.037299 Thermal correction to Enthalpy= 0.038244 Thermal correction to Gibbs Free Energy= 0.016397 Sum of electronic and zero-point Energies= -56.523332 Sum of electronic and thermal Energies= -56.520469 Sum of electronic and thermal Enthalpies= -56.519525 Sum of electronic and thermal Free Energies= -56.541371 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.406 6.325 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.628 0.363 0.075 Q Log10(Q) Ln(Q) Total Bot 0.286926D-07 -7.542230 -17.366627 Total V=0 0.198358D+09 8.297449 19.105583 Vib (Bot) 0.145487D-15 -15.837175 -36.466443 Vib (V=0) 0.100578D+01 0.002505 0.005768 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714166D+02 1.853799 4.268531 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000102514 2 1 0.000000000 0.000072878 -0.000034171 3 1 0.000063114 -0.000036439 -0.000034171 4 1 -0.000063114 -0.000036439 -0.000034171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102514 RMS 0.000049955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080436 RMS 0.000052713 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: R1 R2 R3 A1 A2 R1 0.44921 R2 -0.00256 0.44921 R3 -0.00256 -0.00256 0.44921 A1 0.00871 0.00871 -0.00721 0.05335 A2 0.02141 -0.00142 0.02398 -0.04149 0.14025 A3 -0.00142 0.02141 0.02398 -0.04149 -0.02108 D1 -0.01807 -0.01807 -0.01190 -0.02515 -0.00319 A3 D1 A3 0.14025 D1 -0.00319 0.03081 ITU= 0 Eigenvalues --- 0.04543 0.15060 0.15955 0.44941 0.45356 Eigenvalues --- 0.45375 Angle between quadratic step and forces= 45.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011732 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.45D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92389 -0.00008 0.00000 -0.00020 -0.00020 1.92368 R2 1.92389 -0.00008 0.00000 -0.00020 -0.00020 1.92368 R3 1.92389 -0.00008 0.00000 -0.00020 -0.00020 1.92368 A1 1.84544 0.00000 0.00000 0.00015 0.00015 1.84559 A2 1.84544 0.00000 0.00000 0.00015 0.00015 1.84559 A3 1.84544 0.00000 0.00000 0.00015 0.00015 1.84559 D1 -1.95210 0.00000 0.00000 -0.00029 -0.00029 -1.95238 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.557384D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7359 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7359 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7359 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|H3N1|HHC16|13-Ma r-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Ammonia optimisation||0,1|N,0.,0.,-0.1733797554|H,0.000000 0021,-0.9372220147,0.2242318019|H,-0.8116580748,0.4686110055,0.2242318 019|H,0.8116580727,0.4686110092,0.2242318019||Version=EM64W-G09RevD.01 |State=1-A1|HF=-56.5577687|RMSD=1.439e-010|RMSF=4.995e-005|ZeroPoint=0 .0344366|Thermal=0.0372994|Dipole=0.,0.,0.7266083|DipoleDeriv=-0.30871 2,0.,0.,0.,-0.3087132,0.0000009,0.,0.0000013,-0.5550523,0.161307,0.,0. ,0.,0.044502,0.0938003,0.,0.1861925,0.1850174,0.0737029,0.0505784,0.08 12339,0.0505783,0.1321057,-0.0469004,0.1612478,-0.0930966,0.1850174,0. 0737029,-0.0505784,-0.0812339,-0.0505783,0.1321057,-0.0469004,-0.16124 78,-0.0930966,0.1850174|Polar=9.8287466,0.,9.8287417,0.,0.0000052,6.06 95573|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63118958,0.,0.63118969,0.,- 0.00000006,0.22822363,-0.06040328,0.,0.,0.05985113,0.,-0.36038995,0.11 885744,0.,0.39632009,0.,0.17847796,-0.07607457,0.,-0.14153335,0.075863 28,-0.28539322,0.12989796,0.10293357,0.00027608,-0.00277801,0.00242693 ,0.31220285,0.12989801,-0.13539991,-0.05942870,0.03437262,-0.01796507, -0.01847231,-0.14569533,0.14396836,0.15456642,-0.08923896,-0.07607455, -0.01478402,0.01133794,0.00010564,-0.12257148,0.07076667,0.07586328,-0 .28539321,-0.12989796,-0.10293357,0.00027608,0.00277801,-0.00242693,-0 .02708565,-0.01857531,-0.01721096,0.31220284,-0.12989801,-0.13539991,- 0.05942870,-0.03437262,-0.01796507,-0.01847231,0.01857531,0.00939666,0 .00713437,0.14569533,0.14396837,-0.15456642,-0.08923897,-0.07607455,0. 01478402,0.01133794,0.00010564,0.01721096,0.00713437,0.00010564,0.1225 7148,0.07076668,0.07586328||0.,0.,-0.00010251,0.,-0.00007288,0.0000341 7,-0.00006311,0.00003644,0.00003417,0.00006311,0.00003644,0.00003417|| |@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 10:08:11 2017.