Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1620. 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 05-Mar-2018 ****************************************** %chk=H:\IMM2\EltonPan_NH3_optimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ---------------- NH3 optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.1 H 0. -1.50849 0.43333 H -1.30639 0.75425 0.43333 H 1.30639 0.75425 0.43333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6 estimate D2E/DX2 ! ! R2 R(1,3) 1.6 estimate D2E/DX2 ! ! R3 R(1,4) 1.6 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -0.100000 2 1 0 0.000000 -1.508495 0.433333 3 1 0 -1.306395 0.754247 0.433333 4 1 0 1.306395 0.754247 0.433333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.600000 0.000000 3 H 1.600000 2.612789 0.000000 4 H 1.600000 2.612789 2.612789 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 0.160000 2 1 0 0.000000 1.508495 -0.373333 3 1 0 -1.306395 -0.754247 -0.373333 4 1 0 1.306395 -0.754247 -0.373333 --------------------------------------------------------------------- Rotational constants (GHZ): 121.8562459 121.8562459 73.4553337 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 7.5530512276 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= 6.93D-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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.2740852406 A.U. after 12 cycles NFock= 12 Conv=0.60D-09 -V/T= 2.0238 ********************************************************************** 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) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43452 -0.72508 -0.34955 -0.34955 -0.26337 Alpha virt. eigenvalues -- -0.09890 -0.02677 -0.02677 0.65258 0.71981 Alpha virt. eigenvalues -- 0.71981 0.72781 0.84329 0.84329 0.92681 Alpha virt. eigenvalues -- 1.55565 1.55565 1.64567 1.64567 1.64568 Alpha virt. eigenvalues -- 1.99873 2.05910 2.05910 2.13263 2.14238 Alpha virt. eigenvalues -- 2.14238 2.54046 2.71426 2.71426 3.41975 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.43452 -0.72508 -0.34955 -0.34955 -0.26337 1 1 N 1S 0.99307 -0.21905 0.00000 0.00000 -0.06941 2 2S 0.03328 0.48188 0.00000 0.00000 0.15701 3 2PX 0.00000 0.00000 0.43392 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.43392 0.00000 5 2PZ -0.00127 -0.05541 0.00000 0.00000 0.51174 6 3S 0.00276 0.54652 0.00000 0.00000 0.31116 7 3PX 0.00000 0.00000 0.27100 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27100 0.00000 9 3PZ 0.00048 -0.03634 0.00000 0.00000 0.37278 10 4XX -0.00767 -0.00585 0.00000 -0.01073 -0.00583 11 4YY -0.00767 -0.00585 0.00000 0.01073 -0.00583 12 4ZZ -0.00764 -0.01441 0.00000 0.00000 -0.02134 13 4XY 0.00000 0.00000 -0.01239 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01906 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01906 0.00000 16 2 H 1S 0.00006 0.06051 0.00000 0.23696 -0.12141 17 2S -0.00010 0.03064 0.00000 0.31000 -0.20529 18 3PX 0.00000 0.00000 0.00476 0.00000 0.00000 19 3PY -0.00013 -0.00673 0.00000 -0.01112 0.00387 20 3PZ 0.00002 0.00230 0.00000 0.00493 0.00546 21 3 H 1S 0.00006 0.06051 -0.20521 -0.11848 -0.12141 22 2S -0.00010 0.03064 -0.26847 -0.15500 -0.20529 23 3PX 0.00011 0.00583 -0.00715 -0.00687 -0.00335 24 3PY 0.00007 0.00337 -0.00687 0.00079 -0.00194 25 3PZ 0.00002 0.00230 -0.00427 -0.00246 0.00546 26 4 H 1S 0.00006 0.06051 0.20521 -0.11848 -0.12141 27 2S -0.00010 0.03064 0.26847 -0.15500 -0.20529 28 3PX -0.00011 -0.00583 -0.00715 0.00687 0.00335 29 3PY 0.00007 0.00337 0.00687 0.00079 -0.00194 30 3PZ 0.00002 0.00230 0.00427 -0.00246 0.00546 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.09890 -0.02677 -0.02677 0.65258 0.71981 1 1 N 1S -0.07991 0.00000 0.00000 0.01382 0.00000 2 2S 0.17317 0.00000 0.00000 0.06296 0.00000 3 2PX 0.00000 0.51656 0.00000 0.00000 -0.70561 4 2PY 0.00000 0.00000 -0.51656 0.00000 0.00000 5 2PZ -0.39064 0.00000 0.00000 -0.69199 0.00000 6 3S 0.49459 0.00000 0.00000 -0.49927 0.00000 7 3PX 0.00000 0.54671 0.00000 0.00000 1.09745 8 3PY 0.00000 0.00000 -0.54671 0.00000 0.00000 9 3PZ -0.37476 0.00000 0.00000 0.81943 0.00000 10 4XX -0.02188 0.00000 -0.00880 -0.02158 0.00000 11 4YY -0.02188 0.00000 0.00880 -0.02158 0.00000 12 4ZZ -0.00026 0.00000 0.00000 0.03661 0.00000 13 4XY 0.00000 0.01016 0.00000 0.00000 -0.04313 14 4XZ 0.00000 -0.00419 0.00000 0.00000 -0.03028 15 4YZ 0.00000 0.00000 0.00419 0.00000 0.00000 16 2 H 1S -0.16559 0.00000 0.22275 -0.49093 0.00000 17 2S -0.45468 0.00000 0.68095 0.59623 0.00000 18 3PX 0.00000 0.00678 0.00000 0.00000 0.02631 19 3PY -0.00783 0.00000 0.01586 0.01057 0.00000 20 3PZ -0.00202 0.00000 -0.00787 0.01720 0.00000 21 3 H 1S -0.16559 0.19290 -0.11137 -0.49093 -0.59062 22 2S -0.45468 0.58972 -0.34048 0.59623 0.98156 23 3PX 0.00678 -0.01020 0.00980 -0.00916 -0.00558 24 3PY 0.00392 -0.00980 -0.00112 -0.00529 -0.01842 25 3PZ -0.00202 -0.00681 0.00393 0.01720 -0.01269 26 4 H 1S -0.16559 -0.19290 -0.11137 -0.49093 0.59062 27 2S -0.45468 -0.58972 -0.34048 0.59623 -0.98156 28 3PX -0.00678 -0.01020 -0.00980 0.00916 -0.00558 29 3PY 0.00392 0.00980 -0.00112 -0.00529 0.01842 30 3PZ -0.00202 0.00681 0.00393 0.01720 0.01269 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.71981 0.72781 0.84329 0.84329 0.92681 1 1 N 1S 0.00000 -0.00014 0.00000 0.00000 -0.01022 2 2S 0.00000 -0.50816 0.00000 0.00000 -1.32922 3 2PX 0.00000 0.00000 -0.68194 0.00000 0.00000 4 2PY 0.70561 0.00000 0.00000 -0.68194 0.00000 5 2PZ 0.00000 -0.63519 0.00000 0.00000 0.27059 6 3S 0.00000 1.04133 0.00000 0.00000 2.19562 7 3PX 0.00000 0.00000 0.83222 0.00000 0.00000 8 3PY -1.09745 0.00000 0.00000 0.83222 0.00000 9 3PZ 0.00000 0.62963 0.00000 0.00000 -0.44644 10 4XX 0.03735 -0.06845 0.00000 0.12312 -0.28364 11 4YY -0.03735 -0.06845 0.00000 -0.12312 -0.28364 12 4ZZ 0.00000 -0.14011 0.00000 0.00000 -0.18710 13 4XY 0.00000 0.00000 0.14217 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.08997 0.00000 0.00000 15 4YZ 0.03028 0.00000 0.00000 0.08997 0.00000 16 2 H 1S -0.68199 0.47682 0.00000 -0.77549 -0.23631 17 2S 1.13341 -0.50281 0.00000 0.44880 -0.23323 18 3PX 0.00000 0.00000 0.06915 0.00000 0.00000 19 3PY 0.01621 -0.00565 0.00000 0.05639 -0.04073 20 3PZ -0.01465 0.03740 0.00000 0.00343 -0.01846 21 3 H 1S 0.34099 0.47682 0.67159 0.38774 -0.23631 22 2S -0.56671 -0.50281 -0.38867 -0.22440 -0.23323 23 3PX 0.01842 0.00490 0.05958 -0.00553 0.03528 24 3PY -0.01568 0.00283 -0.00553 0.06596 0.02037 25 3PZ 0.00733 0.03740 -0.00297 -0.00171 -0.01846 26 4 H 1S 0.34099 0.47682 -0.67159 0.38774 -0.23631 27 2S -0.56671 -0.50281 0.38867 -0.22440 -0.23323 28 3PX -0.01842 -0.00490 0.05958 0.00553 -0.03528 29 3PY -0.01568 0.00283 0.00553 0.06596 0.02037 30 3PZ 0.00733 0.03740 0.00297 -0.00171 -0.01846 16 17 18 19 20 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.55565 1.55565 1.64567 1.64567 1.64568 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03505 2 2S 0.00000 0.00000 0.00000 0.00000 0.02628 3 2PX 0.00000 0.11798 0.00000 -0.00206 0.00000 4 2PY 0.11798 0.00000 -0.00206 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04272 6 3S 0.00000 0.00000 0.00000 0.00000 0.28981 7 3PX 0.00000 -0.01408 0.00000 0.06673 0.00000 8 3PY -0.01408 0.00000 0.06673 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04238 10 4XX 0.59530 0.00000 -0.32120 0.00000 -0.51052 11 4YY -0.59530 0.00000 0.32120 0.00000 -0.51052 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.78175 13 4XY 0.00000 0.68739 0.00000 -0.37089 0.00000 14 4XZ 0.00000 0.29814 0.00000 0.79499 0.00000 15 4YZ 0.29814 0.00000 0.79499 0.00000 0.00000 16 2 H 1S 0.27932 0.00000 0.03707 0.00000 0.09502 17 2S -0.19334 0.00000 -0.04889 0.00000 -0.09307 18 3PX 0.00000 0.14060 0.00000 -0.19999 0.00000 19 3PY 0.37288 0.00000 0.16331 0.00000 0.13623 20 3PZ -0.13060 0.00000 0.23494 0.00000 -0.20515 21 3 H 1S -0.13966 -0.24190 -0.01853 -0.03210 0.09502 22 2S 0.09667 0.16743 0.02444 0.04234 -0.09307 23 3PX 0.10058 0.31481 0.15731 0.07249 -0.11798 24 3PY 0.19867 0.10058 -0.10916 0.15731 -0.06811 25 3PZ 0.06530 0.11311 -0.11747 -0.20347 -0.20515 26 4 H 1S -0.13966 0.24190 -0.01853 0.03210 0.09502 27 2S 0.09667 -0.16743 0.02444 -0.04234 -0.09307 28 3PX -0.10058 0.31481 -0.15731 0.07249 0.11798 29 3PY 0.19867 -0.10058 -0.10916 -0.15731 -0.06811 30 3PZ 0.06530 -0.11311 -0.11747 0.20347 -0.20515 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.99873 2.05910 2.05910 2.13263 2.14238 1 1 N 1S 0.00000 0.00000 0.00000 0.00112 0.00000 2 2S 0.00000 0.00000 0.00000 -0.06941 0.00000 3 2PX 0.00000 0.00000 -0.08898 0.00000 0.00000 4 2PY 0.00000 0.08898 0.00000 0.00000 0.10288 5 2PZ 0.00000 0.00000 0.00000 0.14262 0.00000 6 3S 0.00000 0.00000 0.00000 0.10171 0.00000 7 3PX 0.00000 0.00000 0.20287 0.00000 0.00000 8 3PY 0.00000 -0.20287 0.00000 0.00000 -0.21269 9 3PZ 0.00000 0.00000 0.00000 -0.28496 0.00000 10 4XX 0.00000 0.01253 0.00000 -0.15018 -0.32169 11 4YY 0.00000 -0.01253 0.00000 -0.15018 0.32169 12 4ZZ 0.00000 0.00000 0.00000 0.31842 0.00000 13 4XY 0.00000 0.00000 -0.01447 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.27551 0.00000 0.00000 15 4YZ 0.00000 -0.27551 0.00000 0.00000 0.25737 16 2 H 1S 0.00000 0.01110 0.00000 -0.00874 0.01469 17 2S 0.00000 0.05733 0.00000 -0.03638 0.05483 18 3PX 0.57736 0.00000 -0.31409 0.00000 0.00000 19 3PY 0.00000 0.23390 0.00000 0.19690 -0.07263 20 3PZ 0.00000 0.69114 0.00000 0.52687 -0.23387 21 3 H 1S 0.00000 -0.00555 0.00961 -0.00874 -0.00735 22 2S 0.00000 -0.02867 0.04965 -0.03638 -0.02742 23 3PX -0.28868 -0.03472 -0.25395 -0.17052 -0.34073 24 3PY 0.50001 0.29404 0.03472 -0.09845 0.51753 25 3PZ 0.00000 -0.34557 0.59854 0.52687 0.11693 26 4 H 1S 0.00000 -0.00555 -0.00961 -0.00874 -0.00735 27 2S 0.00000 -0.02867 -0.04965 -0.03638 -0.02742 28 3PX -0.28868 0.03472 -0.25395 0.17052 0.34073 29 3PY -0.50001 0.29404 -0.03472 -0.09845 0.51753 30 3PZ 0.00000 -0.34557 -0.59854 0.52687 0.11693 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.14238 2.54046 2.71426 2.71426 3.41975 1 1 N 1S 0.00000 -0.09721 0.00000 0.00000 -0.42198 2 2S 0.00000 -0.41635 0.00000 0.00000 1.35864 3 2PX 0.10288 0.00000 -0.15232 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.15232 0.00000 5 2PZ 0.00000 0.08447 0.00000 0.00000 0.04895 6 3S 0.00000 1.52407 0.00000 0.00000 1.99250 7 3PX -0.21269 0.00000 0.65202 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65202 0.00000 9 3PZ 0.00000 -0.38389 0.00000 0.00000 -0.13970 10 4XX 0.00000 -0.02756 0.00000 -0.46766 -1.36805 11 4YY 0.00000 -0.02756 0.00000 0.46766 -1.36805 12 4ZZ 0.00000 -0.65923 0.00000 0.00000 -1.41294 13 4XY -0.37146 0.00000 -0.54001 0.00000 0.00000 14 4XZ 0.25737 0.00000 -0.40040 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.40040 0.00000 16 2 H 1S 0.00000 -0.01891 0.00000 -0.05989 -0.01255 17 2S 0.00000 -0.34404 0.00000 -0.37837 -0.20298 18 3PX 0.71425 0.00000 -0.10248 0.00000 0.00000 19 3PY 0.00000 0.59580 0.00000 0.74160 -0.02567 20 3PZ 0.00000 -0.14670 0.00000 -0.29448 0.02846 21 3 H 1S -0.01272 -0.01891 0.05186 0.02994 -0.01255 22 2S -0.04748 -0.34404 0.32768 0.18918 -0.20298 23 3PX 0.12409 -0.51598 0.53058 0.36550 0.02223 24 3PY -0.34073 -0.29790 0.36550 0.10854 0.01284 25 3PZ 0.20254 -0.14670 0.25502 0.14724 0.02846 26 4 H 1S 0.01272 -0.01891 -0.05186 0.02994 -0.01255 27 2S 0.04748 -0.34404 -0.32768 0.18918 -0.20298 28 3PX 0.12409 0.51598 0.53058 -0.36550 -0.02223 29 3PY 0.34073 -0.29790 -0.36550 0.10854 0.01284 30 3PZ -0.20254 -0.14670 -0.25502 0.14724 0.02846 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07798 2 2S -0.16680 0.51595 3 2PX 0.00000 0.00000 0.37658 4 2PY 0.00000 0.00000 0.00000 0.37658 5 2PZ -0.04928 0.10721 0.00000 0.00000 0.52990 6 3S -0.27714 0.62462 0.00000 0.00000 0.25789 7 3PX 0.00000 0.00000 0.23519 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23519 0.00000 9 3PZ -0.03487 0.08207 0.00000 0.00000 0.38556 10 4XX -0.01186 -0.00798 0.00000 -0.00932 -0.00530 11 4YY -0.01186 -0.00798 0.00000 0.00932 -0.00530 12 4ZZ -0.00589 -0.02110 0.00000 0.00000 -0.02022 13 4XY 0.00000 0.00000 -0.01076 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01654 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01654 0.00000 16 2 H 1S -0.00953 0.02019 0.00000 0.20564 -0.13097 17 2S 0.01488 -0.03494 0.00000 0.26904 -0.21351 18 3PX 0.00000 0.00000 0.00413 0.00000 0.00000 19 3PY 0.00215 -0.00528 0.00000 -0.00965 0.00471 20 3PZ -0.00173 0.00393 0.00000 0.00427 0.00533 21 3 H 1S -0.00953 0.02019 -0.17809 -0.10282 -0.13097 22 2S 0.01488 -0.03494 -0.23299 -0.13452 -0.21351 23 3PX -0.00186 0.00458 -0.00620 -0.00596 -0.00408 24 3PY -0.00108 0.00264 -0.00596 0.00068 -0.00236 25 3PZ -0.00173 0.00393 -0.00370 -0.00214 0.00533 26 4 H 1S -0.00953 0.02019 0.17809 -0.10282 -0.13097 27 2S 0.01488 -0.03494 0.23299 -0.13452 -0.21351 28 3PX 0.00186 -0.00458 -0.00620 0.00596 0.00408 29 3PY -0.00108 0.00264 0.00596 0.00068 -0.00236 30 3PZ -0.00173 0.00393 0.00370 -0.00214 0.00533 6 7 8 9 10 6 3S 0.79104 7 3PX 0.00000 0.14688 8 3PY 0.00000 0.00000 0.14688 9 3PZ 0.19227 0.00000 0.00000 0.28057 10 4XX -0.01007 0.00000 -0.00582 -0.00393 0.00048 11 4YY -0.01007 0.00000 0.00582 -0.00393 0.00002 12 4ZZ -0.02907 0.00000 0.00000 -0.01487 0.00053 13 4XY 0.00000 -0.00672 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01033 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01033 0.00000 0.00041 16 2 H 1S -0.00942 0.00000 0.12843 -0.09492 -0.00438 17 2S -0.09426 0.00000 0.16802 -0.15528 -0.00462 18 3PX 0.00000 0.00258 0.00000 0.00000 0.00000 19 3PY -0.00495 0.00000 -0.00603 0.00338 0.00027 20 3PZ 0.00591 0.00000 0.00267 0.00390 -0.00020 21 3 H 1S -0.00942 -0.11123 -0.06422 -0.09492 0.00325 22 2S -0.09426 -0.14551 -0.08401 -0.15528 0.00536 23 3PX 0.00429 -0.00387 -0.00373 -0.00292 0.00012 24 3PY 0.00248 -0.00373 0.00043 -0.00169 -0.00003 25 3PZ 0.00591 -0.00231 -0.00133 0.00390 -0.00004 26 4 H 1S -0.00942 0.11123 -0.06422 -0.09492 0.00325 27 2S -0.09426 0.14551 -0.08401 -0.15528 0.00536 28 3PX -0.00429 -0.00387 0.00373 0.00292 -0.00012 29 3PY 0.00248 0.00373 0.00043 -0.00169 -0.00003 30 3PZ 0.00591 0.00231 -0.00133 0.00390 -0.00004 11 12 13 14 15 11 4YY 0.00048 12 4ZZ 0.00053 0.00144 13 4XY 0.00000 0.00000 0.00031 14 4XZ 0.00000 0.00000 0.00047 0.00073 15 4YZ -0.00041 0.00000 0.00000 0.00000 0.00073 16 2 H 1S 0.00579 0.00344 0.00000 0.00000 -0.00903 17 2S 0.00869 0.00788 0.00000 0.00000 -0.01182 18 3PX 0.00000 0.00000 -0.00012 -0.00018 0.00000 19 3PY -0.00020 0.00003 0.00000 0.00000 0.00042 20 3PZ 0.00001 -0.00030 0.00000 0.00000 -0.00019 21 3 H 1S -0.00184 0.00344 0.00509 0.00782 0.00452 22 2S -0.00129 0.00788 0.00665 0.01023 0.00591 23 3PX -0.00018 -0.00003 0.00018 0.00027 0.00026 24 3PY 0.00000 -0.00002 0.00017 0.00026 -0.00003 25 3PZ -0.00014 -0.00030 0.00011 0.00016 0.00009 26 4 H 1S -0.00184 0.00344 -0.00509 -0.00782 0.00452 27 2S -0.00129 0.00788 -0.00665 -0.01023 0.00591 28 3PX 0.00018 0.00003 0.00018 0.00027 -0.00026 29 3PY 0.00000 -0.00002 -0.00017 -0.00026 -0.00003 30 3PZ -0.00014 -0.00030 -0.00011 -0.00016 0.00009 16 17 18 19 20 16 2 H 1S 0.14910 17 2S 0.20047 0.27837 18 3PX 0.00000 0.00000 0.00005 19 3PY -0.00702 -0.00889 0.00000 0.00037 20 3PZ 0.00129 0.00095 0.00000 -0.00010 0.00012 21 3 H 1S -0.01934 -0.01990 -0.00195 0.00088 -0.00221 22 2S -0.01990 -0.00993 -0.00255 0.00144 -0.00363 23 3PX -0.00174 -0.00253 -0.00007 0.00005 -0.00008 24 3PY 0.00125 0.00149 -0.00007 -0.00008 0.00000 25 3PZ -0.00221 -0.00363 -0.00004 0.00007 0.00005 26 4 H 1S -0.01934 -0.01990 0.00195 0.00088 -0.00221 27 2S -0.01990 -0.00993 0.00255 0.00144 -0.00363 28 3PX 0.00174 0.00253 -0.00007 -0.00005 0.00008 29 3PY 0.00125 0.00149 0.00007 -0.00008 0.00000 30 3PZ -0.00221 -0.00363 0.00004 0.00007 0.00005 21 22 23 24 25 21 3 H 1S 0.14910 22 2S 0.20047 0.27837 23 3PX 0.00608 0.00770 0.00029 24 3PY 0.00351 0.00445 0.00014 0.00013 25 3PZ 0.00129 0.00095 0.00009 0.00005 0.00012 26 4 H 1S -0.01934 -0.01990 0.00022 -0.00213 -0.00221 27 2S -0.01990 -0.00993 0.00003 -0.00293 -0.00363 28 3PX -0.00022 -0.00003 -0.00008 0.00006 0.00004 29 3PY -0.00213 -0.00293 -0.00006 -0.00006 -0.00007 30 3PZ -0.00221 -0.00363 -0.00004 -0.00007 0.00005 26 27 28 29 30 26 4 H 1S 0.14910 27 2S 0.20047 0.27837 28 3PX -0.00608 -0.00770 0.00029 29 3PY 0.00351 0.00445 -0.00014 0.00013 30 3PZ 0.00129 0.00095 -0.00009 0.00005 0.00012 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07798 2 2S -0.03707 0.51595 3 2PX 0.00000 0.00000 0.37658 4 2PY 0.00000 0.00000 0.00000 0.37658 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52990 6 3S -0.04763 0.48440 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12213 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12213 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20022 10 4XX -0.00060 -0.00508 0.00000 0.00000 0.00000 11 4YY -0.00060 -0.00508 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01342 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 -0.00001 0.00076 0.00000 0.01243 0.00280 17 2S 0.00050 -0.00721 0.00000 0.03719 0.01043 18 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 19 3PY 0.00000 0.00023 0.00000 0.00071 0.00014 20 3PZ 0.00000 0.00006 0.00000 0.00013 0.00000 21 3 H 1S -0.00001 0.00076 0.00932 0.00311 0.00280 22 2S 0.00050 -0.00721 0.02789 0.00930 0.01043 23 3PX 0.00000 0.00017 0.00033 0.00022 0.00011 24 3PY 0.00000 0.00006 0.00022 -0.00001 0.00004 25 3PZ 0.00000 0.00006 0.00010 0.00003 0.00000 26 4 H 1S -0.00001 0.00076 0.00932 0.00311 0.00280 27 2S 0.00050 -0.00721 0.02789 0.00930 0.01043 28 3PX 0.00000 0.00017 0.00033 0.00022 0.00011 29 3PY 0.00000 0.00006 0.00022 -0.00001 0.00004 30 3PZ 0.00000 0.00006 0.00010 0.00003 0.00000 6 7 8 9 10 6 3S 0.79104 7 3PX 0.00000 0.14688 8 3PY 0.00000 0.00000 0.14688 9 3PZ 0.00000 0.00000 0.00000 0.28057 10 4XX -0.00675 0.00000 0.00000 0.00000 0.00048 11 4YY -0.00675 0.00000 0.00000 0.00000 0.00001 12 4ZZ -0.01948 0.00000 0.00000 0.00000 0.00018 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 -0.00157 0.00000 0.04321 0.01129 -0.00009 17 2S -0.04023 0.00000 0.08134 0.02658 -0.00084 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00060 0.00000 0.00104 0.00032 0.00000 20 3PZ 0.00025 0.00000 0.00025 0.00023 0.00000 21 3 H 1S -0.00157 0.03241 0.01080 0.01129 0.00030 22 2S -0.04023 0.06100 0.02033 0.02658 0.00130 23 3PX 0.00045 0.00041 0.00043 0.00024 0.00001 24 3PY 0.00015 0.00043 0.00001 0.00008 0.00000 25 3PZ 0.00025 0.00019 0.00006 0.00023 0.00000 26 4 H 1S -0.00157 0.03241 0.01080 0.01129 0.00030 27 2S -0.04023 0.06100 0.02033 0.02658 0.00130 28 3PX 0.00045 0.00041 0.00043 0.00024 0.00001 29 3PY 0.00015 0.00043 0.00001 0.00008 0.00000 30 3PZ 0.00025 0.00019 0.00006 0.00023 0.00000 11 12 13 14 15 11 4YY 0.00048 12 4ZZ 0.00018 0.00144 13 4XY 0.00000 0.00000 0.00031 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 16 2 H 1S 0.00069 0.00011 0.00000 0.00000 0.00054 17 2S 0.00228 0.00151 0.00000 0.00000 0.00058 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00003 0.00000 0.00000 0.00000 0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00008 0.00011 0.00037 0.00041 0.00014 22 2S -0.00026 0.00151 0.00040 0.00043 0.00014 23 3PX -0.00001 0.00000 0.00002 0.00002 0.00001 24 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 26 4 H 1S -0.00008 0.00011 0.00037 0.00041 0.00014 27 2S -0.00026 0.00151 0.00040 0.00043 0.00014 28 3PX -0.00001 0.00000 0.00002 0.00002 0.00001 29 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.14910 17 2S 0.13197 0.27837 18 3PX 0.00000 0.00000 0.00005 19 3PY 0.00000 0.00000 0.00000 0.00037 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 21 3 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 22 2S -0.00054 -0.00139 0.00003 -0.00003 0.00000 23 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 27 2S -0.00054 -0.00139 0.00003 -0.00003 0.00000 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00003 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 0.14910 22 2S 0.13197 0.27837 23 3PX 0.00000 0.00000 0.00029 24 3PY 0.00000 0.00000 0.00000 0.00013 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 26 4 H 1S -0.00001 -0.00054 0.00000 0.00000 0.00000 27 2S -0.00054 -0.00139 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 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 0.14910 27 2S 0.13197 0.27837 28 3PX 0.00000 0.00000 0.00029 29 3PY 0.00000 0.00000 0.00000 0.00013 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 Gross orbital populations: 1 1 1 N 1S 1.99325 2 2S 0.92122 3 2PX 0.57447 4 2PY 0.57447 5 2PZ 0.77026 6 3S 1.07194 7 3PX 0.45812 8 3PY 0.45812 9 3PZ 0.59603 10 4XX -0.00947 11 4YY -0.00947 12 4ZZ -0.02653 13 4XY 0.00191 14 4XZ 0.00247 15 4YZ 0.00247 16 2 H 1S 0.35014 17 2S 0.51860 18 3PX 0.00039 19 3PY 0.00341 20 3PZ 0.00104 21 3 H 1S 0.35014 22 2S 0.51860 23 3PX 0.00265 24 3PY 0.00114 25 3PZ 0.00104 26 4 H 1S 0.35014 27 2S 0.51860 28 3PX 0.00265 29 3PY 0.00114 30 3PZ 0.00104 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819555 0.186573 0.186573 0.186573 2 H 0.186573 0.691947 -0.002472 -0.002472 3 H 0.186573 -0.002472 0.691947 -0.002472 4 H 0.186573 -0.002472 -0.002472 0.691947 Mulliken charges: 1 1 N -0.379274 2 H 0.126425 3 H 0.126425 4 H 0.126425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 43.2792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0844 Tot= 1.0844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4307 YY= -6.4307 ZZ= -9.6917 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0870 YY= 1.0870 ZZ= -2.1740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5494 ZZZ= 0.3900 XYY= 0.0000 XXY= -2.5494 XXZ= -0.8568 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8568 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.1585 YYYY= -22.1585 ZZZZ= -13.0601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1408 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3862 XXZZ= -6.4430 YYZZ= -6.4430 XXYZ= 1.1408 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.553051227598D+00 E-N=-1.459566024287D+02 KE= 5.496602761253D+01 Symmetry A' KE= 5.293581373604D+01 Symmetry A" KE= 2.030213876486D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.434524 21.978797 2 (A1)--O -0.725076 2.033969 3 (E)--O -0.349550 1.015107 4 (E)--O -0.349550 1.015107 5 (A1)--O -0.263369 1.440034 6 (A1)--V -0.098897 1.239311 7 (E)--V -0.026766 1.412552 8 (E)--V -0.026766 1.412552 9 (A1)--V 0.652576 2.188320 10 (E)--V 0.719811 2.234722 11 (E)--V 0.719811 2.234722 12 (A1)--V 0.727812 2.152440 13 (E)--V 0.843290 2.301849 14 (E)--V 0.843290 2.301849 15 (A1)--V 0.926814 2.164893 16 (E)--V 1.555645 2.561826 17 (E)--V 1.555645 2.561826 18 (E)--V 1.645665 2.633181 19 (E)--V 1.645665 2.633181 20 (A1)--V 1.645680 2.659383 21 (A2)--V 1.998734 2.750297 22 (E)--V 2.059098 2.842652 23 (E)--V 2.059098 2.842652 24 (A1)--V 2.132628 2.938555 25 (E)--V 2.142381 2.979195 26 (E)--V 2.142381 2.979195 27 (A1)--V 2.540457 3.397497 28 (E)--V 2.714263 3.663327 29 (E)--V 2.714263 3.663327 30 (A1)--V 3.419746 8.962467 Total kinetic energy from orbitals= 5.496602761253D+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: NH3 optimization Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99997 -14.36280 2 N 1 S Val( 2S) 1.88695 -0.72644 3 N 1 S Ryd( 3S) 0.00129 1.02113 4 N 1 S Ryd( 4S) 0.00000 3.37620 5 N 1 px Val( 2p) 1.20034 -0.21376 6 N 1 px Ryd( 3p) 0.00001 0.79875 7 N 1 py Val( 2p) 1.20034 -0.21376 8 N 1 py Ryd( 3p) 0.00001 0.79875 9 N 1 pz Val( 2p) 1.44197 -0.21837 10 N 1 pz Ryd( 3p) 0.00004 0.70661 11 N 1 dxy Ryd( 3d) 0.00036 1.84422 12 N 1 dxz Ryd( 3d) 0.00079 1.79898 13 N 1 dyz Ryd( 3d) 0.00079 1.79898 14 N 1 dx2y2 Ryd( 3d) 0.00036 1.84422 15 N 1 dz2 Ryd( 3d) 0.00029 1.78945 16 H 2 S Val( 1S) 0.75487 -0.16510 17 H 2 S Ryd( 2S) 0.00012 0.76828 18 H 2 px Ryd( 2p) 0.00004 2.04671 19 H 2 py Ryd( 2p) 0.00033 2.30695 20 H 2 pz Ryd( 2p) 0.00013 2.07253 21 H 3 S Val( 1S) 0.75487 -0.16510 22 H 3 S Ryd( 2S) 0.00012 0.76828 23 H 3 px Ryd( 2p) 0.00026 2.24189 24 H 3 py Ryd( 2p) 0.00011 2.11177 25 H 3 pz Ryd( 2p) 0.00013 2.07253 26 H 4 S Val( 1S) 0.75487 -0.16510 27 H 4 S Ryd( 2S) 0.00012 0.76828 28 H 4 px Ryd( 2p) 0.00026 2.24189 29 H 4 py Ryd( 2p) 0.00011 2.11177 30 H 4 pz Ryd( 2p) 0.00013 2.07253 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.73349 1.99997 5.72960 0.00392 7.73349 H 2 0.24450 0.00000 0.75487 0.00063 0.75550 H 3 0.24450 0.00000 0.75487 0.00063 0.75550 H 4 0.24450 0.00000 0.75487 0.00063 0.75550 ======================================================================= * Total * 0.00000 1.99997 7.99423 0.00581 10.00000 Natural Population -------------------------------------------------------- Core 1.99997 ( 99.9983% of 2) Valence 7.99423 ( 99.9278% of 8) Natural Minimal Basis 9.99419 ( 99.9419% of 10) Natural Rydberg Basis 0.00581 ( 0.0581% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.89)2p( 3.84) H 2 1S( 0.75) H 3 1S( 0.75) H 4 1S( 0.75) 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 9.99297 0.00703 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99997 ( 99.998% of 2) Valence Lewis 7.99301 ( 99.913% of 8) ================== ============================ Total Lewis 9.99297 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00603 ( 0.060% of 10) Rydberg non-Lewis 0.00100 ( 0.010% of 10) ================== ============================ Total non-Lewis 0.00703 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99782) BD ( 1) N 1 - H 2 ( 62.26%) 0.7891* N 1 s( 5.64%)p16.73( 94.30%)d 0.01( 0.06%) 0.0000 0.2368 -0.0169 0.0000 0.0000 0.0000 0.8161 -0.0019 -0.5263 -0.0012 0.0000 0.0000 -0.0209 -0.0141 0.0028 ( 37.74%) 0.6143* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0000 -0.0191 0.0024 2. (1.99782) BD ( 1) N 1 - H 3 ( 62.26%) 0.7891* N 1 s( 5.64%)p16.73( 94.30%)d 0.01( 0.06%) 0.0000 -0.2368 0.0169 0.0000 0.7068 -0.0017 0.4081 -0.0010 0.5263 0.0012 -0.0122 -0.0181 -0.0105 -0.0070 -0.0028 ( 37.74%) 0.6143* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0165 -0.0095 -0.0024 3. (1.99782) BD ( 1) N 1 - H 4 ( 62.26%) 0.7891* N 1 s( 5.64%)p16.73( 94.30%)d 0.01( 0.06%) 0.0000 0.2368 -0.0169 0.0000 0.7068 -0.0017 -0.4081 0.0010 -0.5263 -0.0012 -0.0122 -0.0181 0.0105 0.0070 0.0028 ( 37.74%) 0.6143* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 -0.0165 0.0095 0.0024 4. (1.99997) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99956) LP ( 1) N 1 s( 83.18%)p 0.20( 16.81%)d 0.00( 0.01%) 0.0000 0.9120 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.4100 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0114 6. (0.00000) RY*( 1) N 1 s( 99.91%)p 0.00( 0.09%)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%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 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( 0.07%)d99.99( 99.93%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 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( 0.01%)p 0.00( 0.01%)d 1.00( 99.98%) 16. (0.00028) RY*( 1) H 2 s( 40.48%)p 1.47( 59.52%) -0.0088 0.6362 0.0000 -0.3916 0.6647 17. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00001) RY*( 3) H 2 s( 26.14%)p 2.83( 73.86%) 19. (0.00001) RY*( 4) H 2 s( 33.42%)p 1.99( 66.58%) 20. (0.00028) RY*( 1) H 3 s( 40.48%)p 1.47( 59.52%) -0.0088 0.6362 0.3391 0.1958 0.6647 21. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 3) H 3 s( 52.02%)p 0.92( 47.98%) 23. (0.00000) RY*( 4) H 3 s( 7.54%)p12.27( 92.46%) 24. (0.00028) RY*( 1) H 4 s( 40.48%)p 1.47( 59.52%) -0.0088 0.6362 -0.3391 0.1958 0.6647 25. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00001) RY*( 3) H 4 s( 52.02%)p 0.92( 47.98%) 27. (0.00000) RY*( 4) H 4 s( 7.54%)p12.27( 92.46%) 28. (0.00201) BD*( 1) N 1 - H 2 ( 37.74%) 0.6143* N 1 s( 5.64%)p16.73( 94.30%)d 0.01( 0.06%) 0.0000 -0.2368 0.0169 0.0000 0.0000 0.0000 -0.8161 0.0019 0.5263 0.0012 0.0000 0.0000 0.0209 0.0141 -0.0028 ( 62.26%) -0.7891* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 0.0000 0.0191 -0.0024 29. (0.00201) BD*( 1) N 1 - H 3 ( 37.74%) 0.6143* N 1 s( 5.64%)p16.73( 94.30%)d 0.01( 0.06%) 0.0000 0.2368 -0.0169 0.0000 -0.7068 0.0017 -0.4081 0.0010 -0.5263 -0.0012 0.0122 0.0181 0.0105 0.0070 0.0028 ( 62.26%) -0.7891* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0165 0.0095 0.0024 30. (0.00201) BD*( 1) N 1 - H 4 ( 37.74%) 0.6143* N 1 s( 5.64%)p16.73( 94.30%)d 0.01( 0.06%) 0.0000 -0.2368 0.0169 0.0000 -0.7068 0.0017 0.4081 -0.0010 0.5263 0.0012 0.0122 0.0181 -0.0105 -0.0070 -0.0028 ( 62.26%) -0.7891* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 0.0165 -0.0095 -0.0024 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 2 109.5 90.0 122.9 90.0 13.5 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 122.9 210.0 13.5 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 122.9 330.0 13.5 -- -- -- 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99782 -0.37594 2. BD ( 1) N 1 - H 3 1.99782 -0.37594 3. BD ( 1) N 1 - H 4 1.99782 -0.37594 4. CR ( 1) N 1 1.99997 -14.36277 5. LP ( 1) N 1 1.99956 -0.62915 6. RY*( 1) N 1 0.00000 1.01982 7. RY*( 2) N 1 0.00000 3.37620 8. RY*( 3) N 1 0.00000 0.79876 9. RY*( 4) N 1 0.00000 0.79876 10. RY*( 5) N 1 0.00000 0.70665 11. RY*( 6) N 1 0.00000 1.84343 12. RY*( 7) N 1 0.00000 1.79902 13. RY*( 8) N 1 0.00000 1.79895 14. RY*( 9) N 1 0.00000 1.84350 15. RY*( 10) N 1 0.00000 1.78990 16. RY*( 1) H 2 0.00028 1.60918 17. RY*( 2) H 2 0.00004 2.04671 18. RY*( 3) H 2 0.00001 1.92283 19. RY*( 4) H 2 0.00001 1.61439 20. RY*( 1) H 3 0.00028 1.60918 21. RY*( 2) H 3 0.00004 2.04671 22. RY*( 3) H 3 0.00001 1.40412 23. RY*( 4) H 3 0.00000 2.13311 24. RY*( 1) H 4 0.00028 1.60918 25. RY*( 2) H 4 0.00004 2.04671 26. RY*( 3) H 4 0.00001 1.40412 27. RY*( 4) H 4 0.00000 2.13311 28. BD*( 1) N 1 - H 2 0.00201 -0.03478 29. BD*( 1) N 1 - H 3 0.00201 -0.03478 30. BD*( 1) N 1 - H 4 0.00201 -0.03478 ------------------------------- Total Lewis 9.99297 ( 99.9297%) Valence non-Lewis 0.00603 ( 0.0603%) Rydberg non-Lewis 0.00100 ( 0.0100%) ------------------------------- 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 0.044483626 2 1 0.000000000 0.092528317 -0.014827875 3 1 0.080131873 -0.046264158 -0.014827875 4 1 -0.080131873 -0.046264158 -0.014827875 ------------------------------------------------------------------- Cartesian Forces: Max 0.092528317 RMS 0.048582283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092179160 RMS 0.063797117 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 0.09094 R2 0.00000 0.09094 R3 0.00000 0.00000 0.09094 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 --- 0.05082 0.09094 0.09094 0.09094 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-1.30099752D-01 EMin= 5.08230637D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.13137647 RMS(Int)= 0.00312737 Iteration 2 RMS(Cart)= 0.00237386 RMS(Int)= 0.00170263 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00170259 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170259 ClnCor: largest displacement from symmetrization is 1.69D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02356 -0.09218 0.00000 -0.16831 -0.16369 2.85987 R2 3.02356 -0.09218 0.00000 -0.16831 -0.16369 2.85987 R3 3.02356 -0.09218 0.00000 -0.16831 -0.16369 2.85987 A1 1.91063 -0.00392 0.00000 -0.02302 -0.03969 1.87095 A2 1.91063 -0.02745 0.00000 -0.04697 -0.03969 1.87095 A3 1.91063 -0.02745 0.00000 -0.04697 -0.03969 1.87095 D1 -2.09440 0.03843 0.00000 0.08572 0.09040 -2.00400 Item Value Threshold Converged? Maximum Force 0.092179 0.000450 NO RMS Force 0.063797 0.000300 NO Maximum Displacement 0.192686 0.001800 NO RMS Displacement 0.127106 0.001200 NO Predicted change in Energy=-4.703178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.119395 2 1 0 0.000000 -1.406530 0.439170 3 1 0 -1.218090 0.703265 0.439170 4 1 0 1.218090 0.703265 0.439170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.513381 0.000000 3 H 1.513381 2.436181 0.000000 4 H 1.513381 2.436181 2.436181 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 0.167570 2 1 0 0.000000 1.406530 -0.390996 3 1 0 -1.218090 -0.703265 -0.390996 4 1 0 1.218090 -0.703265 -0.390996 --------------------------------------------------------------------- Rotational constants (GHZ): 134.1769695 134.1769695 84.4914991 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 7.9946267298 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= 6.24D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.3263367096 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0238 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 0.063869133 2 1 0.000000000 0.096687155 -0.021289711 3 1 0.083733532 -0.048343577 -0.021289711 4 1 -0.083733532 -0.048343577 -0.021289711 ------------------------------------------------------------------- Cartesian Forces: Max 0.096687155 RMS 0.052823794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097718345 RMS 0.066682941 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= -5.23D-02 DEPred=-4.70D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1624D-01 Trust test= 1.11D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.04916 R2 -0.04178 0.04916 R3 -0.04178 -0.04178 0.04916 A1 -0.01529 -0.01529 -0.01529 0.15411 A2 -0.00979 -0.00979 -0.00979 -0.00451 0.15476 A3 -0.00979 -0.00979 -0.00979 -0.00451 -0.00524 D1 -0.01631 -0.01631 -0.01631 -0.00401 0.00238 A3 D1 A3 0.15476 D1 0.00238 -0.01709 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03468 0.04290 0.09094 0.09094 0.15702 Eigenvalues --- 0.16000 RFO step: Lambda=-1.92083501D-01 EMin=-3.46839834D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.14774500 RMS(Int)= 0.05923205 Iteration 2 RMS(Cart)= 0.05421589 RMS(Int)= 0.00150347 Iteration 3 RMS(Cart)= 0.00011862 RMS(Int)= 0.00150028 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00150028 ClnCor: largest displacement from symmetrization is 2.40D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85987 -0.09772 0.00000 -0.28818 -0.28195 2.57793 R2 2.85987 -0.09772 0.00000 -0.28818 -0.28195 2.57793 R3 2.85987 -0.09772 0.00000 -0.28818 -0.28195 2.57793 A1 1.87095 -0.00531 0.00000 -0.01519 -0.03823 1.83272 A2 1.87095 -0.02672 0.00000 -0.05067 -0.03823 1.83272 A3 1.87095 -0.02672 0.00000 -0.05067 -0.03823 1.83272 D1 -2.00400 0.03199 0.00000 0.06659 0.07625 -1.92775 Item Value Threshold Converged? Maximum Force 0.097718 0.000450 NO RMS Force 0.066683 0.000300 NO Maximum Displacement 0.296242 0.001800 NO RMS Displacement 0.194073 0.001200 NO Predicted change in Energy=-9.125046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.111367 2 1 0 0.000000 -1.249765 0.435510 3 1 0 -1.082329 0.624883 0.435510 4 1 0 1.082329 0.624883 0.435510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.364180 0.000000 3 H 1.364180 2.164657 0.000000 4 H 1.364180 2.164657 2.164657 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 0.164063 2 1 0 0.000000 1.249765 -0.382813 3 1 0 -1.082329 -0.624883 -0.382813 4 1 0 1.082329 -0.624883 -0.382813 --------------------------------------------------------------------- Rotational constants (GHZ): 162.7695102 162.7695102 107.0172608 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 8.8794683604 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= 5.15D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4153728333 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0228 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 0.084174746 2 1 0.000000000 0.097988600 -0.028058249 3 1 0.084860617 -0.048994300 -0.028058249 4 1 -0.084860617 -0.048994300 -0.028058249 ------------------------------------------------------------------- Cartesian Forces: Max 0.097988600 RMS 0.056459780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101018301 RMS 0.067740683 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 2 3 DE= -8.90D-02 DEPred=-9.13D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4960D+00 Trust test= 9.76D-01 RLast= 4.99D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.05510 R2 -0.03584 0.05510 R3 -0.03584 -0.03584 0.05510 A1 -0.00664 -0.00664 -0.00664 0.16051 A2 0.00315 0.00315 0.00315 -0.00156 0.14215 A3 0.00315 0.00315 0.00315 -0.00156 -0.01785 D1 -0.01815 -0.01815 -0.01815 0.00668 0.03273 A3 D1 A3 0.14215 D1 0.03273 -0.04549 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03413 0.01268 0.09094 0.09094 0.14490 Eigenvalues --- 0.16000 RFO step: Lambda=-1.83961276D-01 EMin=-3.41337722D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.11715256 RMS(Int)= 0.18981401 Iteration 2 RMS(Cart)= 0.12380586 RMS(Int)= 0.05887867 Iteration 3 RMS(Cart)= 0.05540288 RMS(Int)= 0.00009738 Iteration 4 RMS(Cart)= 0.00000455 RMS(Int)= 0.00009717 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009717 ClnCor: largest displacement from symmetrization is 1.27D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57793 -0.10102 0.00000 -0.48955 -0.48624 2.09168 R2 2.57793 -0.10102 0.00000 -0.48955 -0.48624 2.09168 R3 2.57793 -0.10102 0.00000 -0.48955 -0.48624 2.09168 A1 1.83272 -0.00542 0.00000 0.02991 0.01649 1.84921 A2 1.83272 -0.02186 0.00000 0.00786 0.01649 1.84921 A3 1.83272 -0.02186 0.00000 0.00786 0.01649 1.84921 D1 -1.92775 0.02286 0.00000 -0.03912 -0.03175 -1.95949 Item Value Threshold Converged? Maximum Force 0.101018 0.000450 NO RMS Force 0.067741 0.000300 NO Maximum Displacement 0.433408 0.001800 NO RMS Displacement 0.292974 0.001200 NO Predicted change in Energy=-1.525372D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.023274 2 1 0 0.000000 -1.020416 0.405580 3 1 0 -0.883706 0.510208 0.405580 4 1 0 0.883706 0.510208 0.405580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.106871 0.000000 3 H 1.106871 1.767412 0.000000 4 H 1.106871 1.767412 1.767412 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 0.128656 2 1 0 0.000000 1.020416 -0.300198 3 1 0 -0.883706 -0.510208 -0.300198 4 1 0 0.883706 -0.510208 -0.300198 --------------------------------------------------------------------- Rotational constants (GHZ): 248.7817504 248.7817504 160.5301525 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 10.9379855667 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= 3.42D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5421084778 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0153 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 0.049275372 2 1 0.000000000 0.054040465 -0.016425124 3 1 0.046800416 -0.027020233 -0.016425124 4 1 -0.046800416 -0.027020233 -0.016425124 ------------------------------------------------------------------- Cartesian Forces: Max 0.054040465 RMS 0.031620842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056183338 RMS 0.037126760 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 3 4 DE= -1.27D-01 DEPred=-1.53D-01 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 1.4270D+00 2.5298D+00 Trust test= 8.31D-01 RLast= 8.43D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09186 R2 0.00092 0.09186 R3 0.00092 0.00092 0.09186 A1 0.00372 0.00372 0.00372 0.17158 A2 0.01090 0.01090 0.01090 -0.00397 0.14638 A3 0.01090 0.01090 0.01090 -0.00397 -0.01362 D1 -0.00967 -0.00967 -0.00967 0.03200 0.02159 A3 D1 A3 0.14638 D1 0.02159 0.02099 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01770 0.09094 0.09094 0.09947 0.15448 Eigenvalues --- 0.16000 RFO step: Lambda=-2.14318355D-03 EMin= 1.76992385D-02 Quartic linear search produced a step of 0.37427. Iteration 1 RMS(Cart)= 0.13419402 RMS(Int)= 0.01205220 Iteration 2 RMS(Cart)= 0.00853421 RMS(Int)= 0.00775705 Iteration 3 RMS(Cart)= 0.00009295 RMS(Int)= 0.00775659 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00775659 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00775659 ClnCor: largest displacement from symmetrization is 1.64D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09168 -0.05618 -0.18198 0.05174 -0.13427 1.95742 R2 2.09168 -0.05618 -0.18198 0.05174 -0.13427 1.95742 R3 2.09168 -0.05618 -0.18198 0.05174 -0.13427 1.95742 A1 1.84921 -0.00168 0.00617 -0.12655 -0.11890 1.73030 A2 1.84921 -0.00739 0.00617 -0.11053 -0.11890 1.73030 A3 1.84921 -0.00739 0.00617 -0.11053 -0.11890 1.73030 D1 -1.95949 0.00818 -0.01188 0.23638 0.19874 -1.76076 Item Value Threshold Converged? Maximum Force 0.056183 0.000450 NO RMS Force 0.037127 0.000300 NO Maximum Displacement 0.207834 0.001800 NO RMS Displacement 0.141903 0.001200 NO Predicted change in Energy=-2.006898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.071547 2 1 0 0.000000 -0.910434 0.422450 3 1 0 -0.788459 0.455217 0.422450 4 1 0 0.788459 0.455217 0.422450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.035820 0.000000 3 H 1.035820 1.576919 0.000000 4 H 1.035820 1.576919 1.576919 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 0.148199 2 1 0 0.000000 0.910434 -0.345798 3 1 0 -0.788459 -0.455217 -0.345798 4 1 0 0.788459 -0.455217 -0.345798 --------------------------------------------------------------------- Rotational constants (GHZ): 271.7275527 271.7275527 201.6570417 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 11.7351550736 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= 2.77D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5552543846 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 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 0.031729307 2 1 0.000000000 0.002192885 -0.010576436 3 1 0.001899094 -0.001096443 -0.010576436 4 1 -0.001899094 -0.001096443 -0.010576436 ------------------------------------------------------------------- Cartesian Forces: Max 0.031729307 RMS 0.010633117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011039131 RMS 0.008249503 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.31D-02 DEPred=-2.01D-02 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 2.4000D+00 1.1063D+00 Trust test= 6.55D-01 RLast= 3.69D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15278 R2 0.06184 0.15278 R3 0.06184 0.06184 0.15278 A1 -0.00720 -0.00720 -0.00720 0.15539 A2 0.02110 0.02110 0.02110 -0.01856 0.13910 A3 0.02110 0.02110 0.02110 -0.01856 -0.02090 D1 -0.03991 -0.03991 -0.03991 0.02762 0.00964 A3 D1 A3 0.13910 D1 0.00964 0.03071 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02658 0.09094 0.09094 0.13433 0.16000 Eigenvalues --- 0.30089 RFO step: Lambda=-9.74872107D-03 EMin= 2.65798542D-02 Quartic linear search produced a step of -0.05757. Iteration 1 RMS(Cart)= 0.09725725 RMS(Int)= 0.03675673 Iteration 2 RMS(Cart)= 0.01601346 RMS(Int)= 0.02252081 Iteration 3 RMS(Cart)= 0.00085953 RMS(Int)= 0.02250071 Iteration 4 RMS(Cart)= 0.00004018 RMS(Int)= 0.02250066 Iteration 5 RMS(Cart)= 0.00000216 RMS(Int)= 0.02250066 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.02250066 ClnCor: largest displacement from symmetrization is 8.52D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95742 -0.00697 0.00773 -0.10106 -0.09540 1.86202 R2 1.95742 -0.00697 0.00773 -0.10106 -0.09540 1.86202 R3 1.95742 -0.00697 0.00773 -0.10106 -0.09540 1.86202 A1 1.73030 0.00399 0.00684 0.20715 0.18323 1.91353 A2 1.73030 0.01104 0.00684 0.20338 0.18323 1.91353 A3 1.73030 0.01104 0.00684 0.20338 0.18323 1.91353 D1 -1.76076 -0.00842 -0.01144 -0.29288 -0.34077 -2.10153 Item Value Threshold Converged? Maximum Force 0.011039 0.000450 NO RMS Force 0.008250 0.000300 NO Maximum Displacement 0.239346 0.001800 NO RMS Displacement 0.106834 0.001200 NO Predicted change in Energy=-7.409726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.055109 2 1 0 0.000000 -0.929937 0.380856 3 1 0 -0.805349 0.464968 0.380856 4 1 0 0.805349 0.464968 0.380856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.985339 0.000000 3 H 0.985339 1.610698 0.000000 4 H 0.985339 1.610698 1.610698 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 0.097724 2 1 0 0.000000 0.929937 -0.228023 3 1 0 -0.805349 -0.464968 -0.228023 4 1 0 0.805349 -0.464968 -0.228023 --------------------------------------------------------------------- Rotational constants (GHZ): 321.6559176 321.6559176 193.2875464 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 12.2636810701 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= 2.73D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5550355068 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0067 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 -0.031864482 2 1 0.000000000 -0.023941692 0.010621494 3 1 -0.020734114 0.011970846 0.010621494 4 1 0.020734114 0.011970846 0.010621494 ------------------------------------------------------------------- Cartesian Forces: Max 0.031864482 RMS 0.016003665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026106926 RMS 0.017164972 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.19D-04 DEPred=-7.41D-03 R=-2.95D-02 Trust test=-2.95D-02 RLast= 4.94D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20146 R2 0.11052 0.20146 R3 0.11052 0.11052 0.20146 A1 0.00572 0.00572 0.00572 0.11043 A2 0.01089 0.01089 0.01089 -0.04426 0.13032 A3 0.01089 0.01089 0.01089 -0.04426 -0.02968 D1 -0.00642 -0.00642 -0.00642 -0.00560 -0.01738 A3 D1 A3 0.13032 D1 -0.01738 0.01712 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52171. Iteration 1 RMS(Cart)= 0.05228413 RMS(Int)= 0.00869194 Iteration 2 RMS(Cart)= 0.00615360 RMS(Int)= 0.00558886 Iteration 3 RMS(Cart)= 0.00003980 RMS(Int)= 0.00558874 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00558874 ClnCor: largest displacement from symmetrization is 3.62D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86202 0.02611 0.04977 0.00000 0.05076 1.91278 R2 1.86202 0.02611 0.04977 0.00000 0.05076 1.91278 R3 1.86202 0.02611 0.04977 0.00000 0.05076 1.91278 A1 1.91353 -0.00029 -0.09559 0.00000 -0.08946 1.82407 A2 1.91353 -0.00210 -0.09559 0.00000 -0.08946 1.82407 A3 1.91353 -0.00210 -0.09559 0.00000 -0.08946 1.82407 D1 -2.10153 0.00297 0.17778 0.00000 0.18980 -1.91172 Item Value Threshold Converged? Maximum Force 0.026107 0.000450 NO RMS Force 0.017165 0.000300 NO Maximum Displacement 0.123475 0.001800 NO RMS Displacement 0.054280 0.001200 NO Predicted change in Energy=-2.117212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.010231 2 1 0 0.000000 -0.924221 0.402520 3 1 0 -0.800399 0.462110 0.402520 4 1 0 0.800399 0.462110 0.402520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012200 0.000000 3 H 1.012200 1.600798 0.000000 4 H 1.012200 1.600798 1.600798 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 0.123825 2 1 0 0.000000 0.924221 -0.288926 3 1 0 -0.800399 -0.462110 -0.288926 4 1 0 0.800399 -0.462110 -0.288926 --------------------------------------------------------------------- Rotational constants (GHZ): 294.6943528 294.6943528 195.6857695 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 11.9704981707 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= 2.76D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Lowest energy guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (E) (E) (A1) (A1) Virtual (A1) (E) (E) (A1) (A1) (?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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575581584 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0085 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 -0.002196939 2 1 0.000000000 -0.006591393 0.000732313 3 1 -0.005708314 0.003295697 0.000732313 4 1 0.005708314 0.003295697 0.000732313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006591393 RMS 0.003376077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006317101 RMS 0.004442587 Search for a local minimum. Step number 7 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 4 6 5 7 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18688 R2 0.09594 0.18688 R3 0.09594 0.09594 0.18688 A1 0.00063 0.00063 0.00063 0.11101 A2 0.00836 0.00836 0.00836 -0.04250 0.13589 A3 0.00836 0.00836 0.00836 -0.04250 -0.02411 D1 -0.01319 -0.01319 -0.01319 -0.00669 -0.02136 A3 D1 A3 0.13589 D1 -0.02136 0.02037 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05476 0.09094 0.09094 0.15712 0.16000 Eigenvalues --- 0.38191 RFO step: Lambda=-4.73755056D-04 EMin= 5.47551574D-02 Quartic linear search produced a step of 0.01032. Iteration 1 RMS(Cart)= 0.01914734 RMS(Int)= 0.00038447 Iteration 2 RMS(Cart)= 0.00017982 RMS(Int)= 0.00031132 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00031132 ClnCor: largest displacement from symmetrization is 3.34D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91278 0.00632 -0.00046 0.01494 0.01447 1.92725 R2 1.91278 0.00632 -0.00046 0.01494 0.01447 1.92725 R3 1.91278 0.00632 -0.00046 0.01494 0.01447 1.92725 A1 1.82407 0.00063 0.00097 0.01914 0.01957 1.84365 A2 1.82407 0.00244 0.00097 0.01884 0.01957 1.84365 A3 1.82407 0.00244 0.00097 0.01884 0.01957 1.84365 D1 -1.91172 -0.00248 -0.00156 -0.03479 -0.03688 -1.94860 Item Value Threshold Converged? Maximum Force 0.006317 0.000450 NO RMS Force 0.004443 0.000300 NO Maximum Displacement 0.026460 0.001800 NO RMS Displacement 0.019083 0.001200 NO Predicted change in Energy=-2.375990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000522 2 1 0 0.000000 -0.938223 0.399285 3 1 0 -0.812525 0.469111 0.399285 4 1 0 0.812525 0.469111 0.399285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019857 0.000000 3 H 1.019857 1.625050 0.000000 4 H 1.019857 1.625050 1.625050 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 0.119942 2 1 0 0.000000 0.938223 -0.279865 3 1 0 -0.812525 -0.469111 -0.279865 4 1 0 0.812525 -0.469111 -0.279865 --------------------------------------------------------------------- Rotational constants (GHZ): 292.4314669 292.4314669 189.8885710 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 11.8732651714 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= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577609228 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.001721643 2 1 0.000000000 0.001332799 -0.000573881 3 1 0.001154238 -0.000666400 -0.000573881 4 1 -0.001154238 -0.000666400 -0.000573881 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721643 RMS 0.000879448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001451090 RMS 0.000949972 Search for a local minimum. Step number 8 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 4 6 5 7 8 DE= -2.03D-04 DEPred=-2.38D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 1.2000D+00 1.6804D-01 Trust test= 8.53D-01 RLast= 5.60D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21464 R2 0.12370 0.21464 R3 0.12370 0.12370 0.21464 A1 0.00054 0.00054 0.00054 0.10993 A2 0.01124 0.01124 0.01124 -0.04471 0.13247 A3 0.01124 0.01124 0.01124 -0.04471 -0.02753 D1 -0.01713 -0.01713 -0.01713 -0.00554 -0.02076 A3 D1 A3 0.13247 D1 -0.02076 0.02189 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05053 0.09094 0.09094 0.15656 0.16000 Eigenvalues --- 0.46626 RFO step: Lambda=-6.77003305D-06 EMin= 5.05307799D-02 Quartic linear search produced a step of -0.11976. Iteration 1 RMS(Cart)= 0.00179786 RMS(Int)= 0.00003050 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00003039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003039 ClnCor: largest displacement from symmetrization is 4.16D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92725 -0.00145 -0.00173 -0.00158 -0.00330 1.92395 R2 1.92725 -0.00145 -0.00173 -0.00158 -0.00330 1.92395 R3 1.92725 -0.00145 -0.00173 -0.00158 -0.00330 1.92395 A1 1.84365 0.00000 -0.00234 0.00361 0.00128 1.84492 A2 1.84365 0.00001 -0.00234 0.00357 0.00128 1.84492 A3 1.84365 0.00001 -0.00234 0.00357 0.00128 1.84492 D1 -1.94860 -0.00001 0.00442 -0.00698 -0.00249 -1.95109 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.002480 0.001800 NO RMS Displacement 0.001792 0.001200 NO Predicted change in Energy=-7.235043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000790 2 1 0 0.000000 -0.937069 0.398846 3 1 0 -0.811525 0.468534 0.398846 4 1 0 0.811525 0.468534 0.398846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018109 0.000000 3 H 1.018109 1.623050 0.000000 4 H 1.018109 1.623050 1.623050 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 0.119417 2 1 0 0.000000 0.937069 -0.278639 3 1 0 -0.811525 -0.468534 -0.278639 4 1 0 0.811525 -0.468534 -0.278639 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5777062 293.5777062 190.3566361 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 11.8931752993 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: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577686369 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 0.000191011 2 1 0.000000000 0.000054049 -0.000063670 3 1 0.000046808 -0.000027025 -0.000063670 4 1 -0.000046808 -0.000027025 -0.000063670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191011 RMS 0.000069168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074641 RMS 0.000057401 Search for a local minimum. Step number 9 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 4 6 5 7 8 9 DE= -7.71D-06 DEPred=-7.24D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-03 DXNew= 1.2000D+00 1.9856D-02 Trust test= 1.07D+00 RLast= 6.62D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20831 R2 0.11737 0.20831 R3 0.11737 0.11737 0.20831 A1 0.00476 0.00476 0.00476 0.10971 A2 0.01647 0.01647 0.01647 -0.04511 0.13170 A3 0.01647 0.01647 0.01647 -0.04511 -0.02830 D1 -0.01562 -0.01562 -0.01562 -0.00541 -0.02050 A3 D1 A3 0.13170 D1 -0.02050 0.02181 ITU= 1 1 0 -1 1 1 1 1 Eigenvalues --- 0.04839 0.09094 0.09094 0.15470 0.16000 Eigenvalues --- 0.44993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.65130458D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07341 -0.07341 Iteration 1 RMS(Cart)= 0.00037016 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 9.48D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92395 -0.00007 -0.00024 -0.00002 -0.00026 1.92369 R2 1.92395 -0.00007 -0.00024 -0.00002 -0.00026 1.92369 R3 1.92395 -0.00007 -0.00024 -0.00002 -0.00026 1.92369 A1 1.84492 0.00001 0.00009 0.00054 0.00062 1.84554 A2 1.84492 0.00004 0.00009 0.00052 0.00062 1.84554 A3 1.84492 0.00004 0.00009 0.00052 0.00062 1.84554 D1 -1.95109 -0.00005 -0.00018 -0.00103 -0.00121 -1.95229 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-8.898415D-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) 105.7063 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7063 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7063 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.7891 -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 0.000790 2 1 0 0.000000 -0.937069 0.398846 3 1 0 -0.811525 0.468534 0.398846 4 1 0 0.811525 0.468534 0.398846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018109 0.000000 3 H 1.018109 1.623050 0.000000 4 H 1.018109 1.623050 1.623050 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 0.119417 2 1 0 0.000000 0.937069 -0.278639 3 1 0 -0.811525 -0.468534 -0.278639 4 1 0 0.811525 -0.468534 -0.278639 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5777062 293.5777062 190.3566361 ********************************************************************** 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 -- -14.30576 -0.84469 -0.45022 -0.45022 -0.25329 Alpha virt. eigenvalues -- 0.07980 0.16916 0.16916 0.67845 0.67845 Alpha virt. eigenvalues -- 0.71434 0.87546 0.87546 0.88565 1.13400 Alpha virt. eigenvalues -- 1.41866 1.41866 1.82985 2.09392 2.24250 Alpha virt. eigenvalues -- 2.24250 2.34568 2.34568 2.79324 2.95010 Alpha virt. eigenvalues -- 2.95010 3.19795 3.42898 3.42898 3.90428 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30576 -0.84469 -0.45022 -0.45022 -0.25329 1 1 N 1S 0.99274 -0.20025 0.00000 0.00000 -0.07663 2 2S 0.03460 0.41529 0.00000 0.00000 0.16211 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10814 0.00000 0.00000 0.55301 6 3S 0.00385 0.41232 0.00000 0.00000 0.35297 7 3PX 0.00000 0.00000 0.23046 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23046 0.00000 9 3PZ 0.00028 -0.04829 0.00000 0.00000 0.45239 10 4XX -0.00795 -0.00786 0.00000 -0.01177 0.00275 11 4YY -0.00795 -0.00786 0.00000 0.01177 0.00275 12 4ZZ -0.00809 -0.01068 0.00000 0.00000 -0.03765 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02985 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02985 0.00000 16 2 H 1S 0.00011 0.14702 0.00000 0.28239 -0.06589 17 2S -0.00041 0.02021 0.00000 0.20987 -0.07005 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00707 0.00422 20 3PZ -0.00007 0.00523 0.00000 0.00688 0.01563 21 3 H 1S 0.00011 0.14702 -0.24456 -0.14120 -0.06589 22 2S -0.00041 0.02021 -0.18175 -0.10493 -0.07005 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 0.00523 -0.00596 -0.00344 0.01563 26 4 H 1S 0.00011 0.14702 0.24456 -0.14120 -0.06589 27 2S -0.00041 0.02021 0.18175 -0.10493 -0.07005 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 0.00523 0.00596 -0.00344 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3 H 1S 0.21141 22 2S 0.13370 0.09872 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 -0.02783 -0.04409 0.00663 -0.00358 -0.00247 27 2S -0.04409 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00247 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13370 0.09872 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 2.06301 2 2S -0.02721 0.39989 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63504 6 3S -0.03636 0.35454 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11460 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11460 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26525 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 0.02601 0.00000 0.08070 0.01327 17 2S 0.00014 -0.00252 0.00000 0.03604 0.00624 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00204 0.00165 20 3PZ -0.00009 0.00118 0.00000 0.00126 0.00107 21 3 H 1S -0.00165 0.02601 0.06052 0.02017 0.01327 22 2S 0.00014 -0.00252 0.02703 0.00901 0.00624 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 0.00118 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02601 0.06052 0.02017 0.01327 27 2S 0.00014 -0.00252 0.02703 0.00901 0.00624 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 0.00118 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58923 7 3PX 0.00000 0.10622 8 3PY 0.00000 0.00000 0.10622 9 3PZ 0.00000 0.00000 0.00000 0.41398 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 -0.02376 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 0.03030 0.00000 0.06629 0.01597 -0.00133 17 2S -0.02304 0.00000 0.04788 0.01374 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00238 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00262 -0.00001 21 3 H 1S 0.03030 0.04972 0.01657 0.01597 0.00025 22 2S -0.02304 0.03591 0.01197 0.01374 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 0.00262 0.00002 26 4 H 1S 0.03030 0.04972 0.01657 0.01597 0.00025 27 2S -0.02304 0.03591 0.01197 0.01374 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 0.00262 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 0.00189 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 0.00189 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 0.00189 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 0.21141 17 2S 0.08802 0.09872 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 -0.01565 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 -0.01565 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 0.21141 22 2S 0.08802 0.09872 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 -0.01565 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 0.21141 27 2S 0.08802 0.09872 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 0.79182 3 2PX 0.75589 4 2PY 0.75589 5 2PZ 0.96695 6 3S 0.91027 7 3PX 0.39494 8 3PY 0.39494 9 3PZ 0.77813 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00388 14 4XZ 0.00871 15 4YZ 0.00871 16 2 H 1S 0.51675 17 2S 0.21980 18 3PX 0.00448 19 3PY 0.01164 20 3PZ 0.00837 21 3 H 1S 0.51675 22 2S 0.21980 23 3PX 0.00985 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21980 28 3PX 0.00985 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703307 0.337852 0.337852 0.337852 2 H 0.337852 0.487945 -0.032375 -0.032375 3 H 0.337852 -0.032375 0.487945 -0.032375 4 H 0.337852 -0.032375 -0.032375 0.487945 Mulliken charges: 1 1 N -0.716861 2 H 0.238954 3 H 0.238954 4 H 0.238954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8482 Tot= 1.8482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1610 YY= -6.1610 ZZ= -8.7214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8535 YY= 0.8535 ZZ= -1.7069 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7681 ZZZ= -1.6154 XYY= 0.0000 XXY= -0.7681 XXZ= -0.8501 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8501 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7196 YYYY= -9.7196 ZZZZ= -9.7170 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2399 XXZZ= -3.2740 YYZZ= -3.2740 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189317529927D+01 E-N=-1.556654913587D+02 KE= 5.604550145030D+01 Symmetry A' KE= 5.342543345554D+01 Symmetry A" KE= 2.620067994758D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305757 21.960802 2 (A1)--O -0.844689 1.812415 3 (E)--O -0.450225 1.310034 4 (E)--O -0.450225 1.310034 5 (A1)--O -0.253286 1.629466 6 (A1)--V 0.079799 1.024108 7 (E)--V 0.169162 1.055338 8 (E)--V 0.169162 1.055338 9 (E)--V 0.678446 1.653152 10 (E)--V 0.678446 1.653152 11 (A1)--V 0.714344 2.707811 12 (E)--V 0.875458 2.900452 13 (E)--V 0.875458 2.900452 14 (A1)--V 0.885653 2.592608 15 (A1)--V 1.134003 2.048053 16 (E)--V 1.418662 2.413055 17 (E)--V 1.418662 2.413055 18 (A1)--V 1.829849 2.869112 19 (A2)--V 2.093924 2.922769 20 (E)--V 2.242497 3.248366 21 (E)--V 2.242497 3.248366 22 (E)--V 2.345677 3.392102 23 (E)--V 2.345677 3.392102 24 (A1)--V 2.793237 3.727498 25 (E)--V 2.950100 3.923951 26 (E)--V 2.950100 3.923951 27 (A1)--V 3.197946 5.750047 28 (E)--V 3.428977 5.350927 29 (E)--V 3.428977 5.350927 30 (A1)--V 3.904279 8.822371 Total kinetic energy from orbitals= 5.604550145030D+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: NH3 optimization Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16815 2 N 1 S Val( 2S) 1.53341 -0.57755 3 N 1 S Ryd( 3S) 0.00043 1.20862 4 N 1 S Ryd( 4S) 0.00000 3.72989 5 N 1 px Val( 2p) 1.37249 -0.16304 6 N 1 px Ryd( 3p) 0.00158 0.77565 7 N 1 py Val( 2p) 1.37249 -0.16304 8 N 1 py Ryd( 3p) 0.00158 0.77565 9 N 1 pz Val( 2p) 1.83255 -0.21389 10 N 1 pz Ryd( 3p) 0.00520 0.73504 11 N 1 dxy Ryd( 3d) 0.00016 2.41035 12 N 1 dxz Ryd( 3d) 0.00163 2.29494 13 N 1 dyz Ryd( 3d) 0.00163 2.29494 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41035 15 N 1 dz2 Ryd( 3d) 0.00194 2.07909 16 H 2 S Val( 1S) 0.62253 0.13576 17 H 2 S Ryd( 2S) 0.00093 0.57881 18 H 2 px Ryd( 2p) 0.00034 2.31952 19 H 2 py Ryd( 2p) 0.00053 2.93277 20 H 2 pz Ryd( 2p) 0.00066 2.40579 21 H 3 S Val( 1S) 0.62253 0.13576 22 H 3 S Ryd( 2S) 0.00093 0.57881 23 H 3 px Ryd( 2p) 0.00048 2.77946 24 H 3 py Ryd( 2p) 0.00039 2.47284 25 H 3 pz Ryd( 2p) 0.00066 2.40579 26 H 4 S Val( 1S) 0.62253 0.13576 27 H 4 S Ryd( 2S) 0.00093 0.57881 28 H 4 px Ryd( 2p) 0.00048 2.77946 29 H 4 py Ryd( 2p) 0.00039 2.47284 30 H 4 pz Ryd( 2p) 0.00066 2.40579 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12504 1.99982 6.11094 0.01429 8.12504 H 2 0.37501 0.00000 0.62253 0.00246 0.62499 H 3 0.37501 0.00000 0.62253 0.00246 0.62499 H 4 0.37501 0.00000 0.62253 0.00246 0.62499 ======================================================================= * Total * 0.00000 1.99982 7.97851 0.02167 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97851 ( 99.7314% of 8) Natural Minimal Basis 9.97833 ( 99.7833% of 10) Natural Rydberg Basis 0.02167 ( 0.2167% 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 7.99446 ( 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. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2913 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. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2913 0.0052 0.0075 0.0243 0.0141 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. (1.99908) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2913 0.0052 -0.0075 -0.0243 0.0141 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( 25.45%)p 2.93( 74.46%)d 0.00( 0.10%) 0.0001 0.5043 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8614 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0311 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 4.24( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.87%)p 0.37( 27.13%) 0.0038 0.8537 0.0000 0.0016 -0.5208 17. (0.00045) RY*( 2) H 2 s( 26.49%)p 2.77( 73.51%) -0.0017 0.5147 0.0000 0.1502 0.8441 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( 72.87%)p 0.37( 27.13%) 0.0038 0.8537 -0.0014 -0.0008 -0.5208 21. (0.00045) RY*( 2) H 3 s( 26.49%)p 2.77( 73.51%) -0.0017 0.5147 -0.1301 -0.0751 0.8441 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( 72.87%)p 0.37( 27.13%) 0.0038 0.8537 0.0014 -0.0008 -0.5208 25. (0.00045) RY*( 2) H 4 s( 26.49%)p 2.77( 73.51%) -0.0017 0.5147 0.1301 -0.0751 0.8441 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( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 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 1.99908 -0.60406 2. BD ( 1) N 1 - H 3 1.99908 -0.60406 3. BD ( 1) N 1 - H 4 1.99908 -0.60406 4. CR ( 1) N 1 1.99982 -14.16774 5. LP ( 1) N 1 1.99721 -0.31787 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20827 7. RY*( 2) N 1 0.00000 3.72989 8. RY*( 3) N 1 0.00000 0.77338 9. RY*( 4) N 1 0.00000 0.77338 10. RY*( 5) N 1 0.00000 0.73756 11. RY*( 6) N 1 0.00000 2.40832 12. RY*( 7) N 1 0.00000 2.29127 13. RY*( 8) N 1 0.00000 2.29104 14. RY*( 9) N 1 0.00000 2.40855 15. RY*( 10) N 1 0.00000 2.08052 16. RY*( 1) H 2 0.00112 1.11147 17. RY*( 2) H 2 0.00045 1.85039 18. RY*( 3) H 2 0.00034 2.31952 19. RY*( 4) H 2 0.00000 2.94690 20. RY*( 1) H 3 0.00112 1.11147 21. RY*( 2) H 3 0.00045 1.85039 22. RY*( 3) H 3 0.00034 2.31952 23. RY*( 4) H 3 0.00000 2.94690 24. RY*( 1) H 4 0.00112 1.11147 25. RY*( 2) H 4 0.00045 1.85039 26. RY*( 3) H 4 0.00034 2.31952 27. RY*( 4) H 4 0.00000 2.94690 28. BD*( 1) N 1 - H 2 0.00000 0.48587 29. BD*( 1) N 1 - H 3 0.00000 0.48587 30. BD*( 1) N 1 - H 4 0.00000 0.48587 ------------------------------- 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-130|FOpt|RB3LYP|6-31G(d,p)|H3N1|EZP16|05-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||NH3 optimization||0,1|N,0.,0.,0.0007900801|H ,-0.0000000005,-0.9370686062,0.3988461107|H,-0.8115252178,0.4685343035 ,0.3988461107|H,0.8115252183,0.4685343027,0.3988461107||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=1.580e-009|RMSF=6.917e-005|D ipole=0.,0.,0.7271557|Quadrupole=0.6345338,0.6345338,-1.2690676,0.,0., 0.|PG=C03V [C3(N1),3SGV(H1)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 10:23:04 2018. 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: "H:\IMM2\EltonPan_NH3_optimization.chk" ---------------- NH3 optimization ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.0007900801 H,0,-0.0000000005,-0.9370686062,0.3988461107 H,0,-0.8115252178,0.4685343035,0.3988461107 H,0,0.8115252183,0.4685343027,0.3988461107 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) 105.7063 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7063 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7063 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.7891 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 0.000790 2 1 0 0.000000 -0.937069 0.398846 3 1 0 -0.811525 0.468534 0.398846 4 1 0 0.811525 0.468534 0.398846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018109 0.000000 3 H 1.018109 1.623050 0.000000 4 H 1.018109 1.623050 1.623050 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 0.119417 2 1 0 0.000000 0.937069 -0.278639 3 1 0 -0.811525 -0.468534 -0.278639 4 1 0 0.811525 -0.468534 -0.278639 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5777062 293.5777062 190.3566361 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 11.8931752993 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: "H:\IMM2\EltonPan_NH3_optimization.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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577686369 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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= 3.60D-01 3.01D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.22D-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 1.26D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.57D-13 2.12D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -- -14.30576 -0.84469 -0.45022 -0.45022 -0.25329 Alpha virt. eigenvalues -- 0.07980 0.16916 0.16916 0.67845 0.67845 Alpha virt. eigenvalues -- 0.71434 0.87546 0.87546 0.88565 1.13400 Alpha virt. eigenvalues -- 1.41866 1.41866 1.82985 2.09392 2.24250 Alpha virt. eigenvalues -- 2.24250 2.34568 2.34568 2.79324 2.95010 Alpha virt. eigenvalues -- 2.95010 3.19795 3.42898 3.42898 3.90428 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30576 -0.84469 -0.45022 -0.45022 -0.25329 1 1 N 1S 0.99274 -0.20025 0.00000 0.00000 -0.07663 2 2S 0.03460 0.41529 0.00000 0.00000 0.16211 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10814 0.00000 0.00000 0.55301 6 3S 0.00385 0.41232 0.00000 0.00000 0.35297 7 3PX 0.00000 0.00000 0.23046 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23046 0.00000 9 3PZ 0.00028 -0.04829 0.00000 0.00000 0.45239 10 4XX -0.00795 -0.00786 0.00000 -0.01177 0.00275 11 4YY -0.00795 -0.00786 0.00000 0.01177 0.00275 12 4ZZ -0.00809 -0.01068 0.00000 0.00000 -0.03765 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02985 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02985 0.00000 16 2 H 1S 0.00011 0.14702 0.00000 0.28239 -0.06589 17 2S -0.00041 0.02021 0.00000 0.20987 -0.07005 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00707 0.00422 20 3PZ -0.00007 0.00523 0.00000 0.00688 0.01563 21 3 H 1S 0.00011 0.14702 -0.24456 -0.14120 -0.06589 22 2S -0.00041 0.02021 -0.18175 -0.10493 -0.07005 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 0.00523 -0.00596 -0.00344 0.01563 26 4 H 1S 0.00011 0.14702 0.24456 -0.14120 -0.06589 27 2S -0.00041 0.02021 0.18175 -0.10493 -0.07005 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 0.00523 0.00596 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07980 0.16916 0.16916 0.67845 0.67845 1 1 N 1S -0.12775 0.00000 0.00000 0.00000 0.00000 2 2S 0.16732 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41605 0.00000 -0.34625 4 2PY 0.00000 -0.41605 0.00000 -0.34625 0.00000 5 2PZ -0.19634 0.00000 0.00000 0.00000 0.00000 6 3S 1.81002 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00194 0.00000 1.08683 8 3PY 0.00000 -1.00194 0.00000 1.08683 0.00000 9 3PZ -0.47437 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00624 0.00000 0.11795 0.00000 11 4YY -0.04056 0.00624 0.00000 -0.11795 0.00000 12 4ZZ -0.03136 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00720 0.00000 0.13620 14 4XZ 0.00000 0.00000 -0.01448 0.00000 0.08644 15 4YZ 0.00000 0.01448 0.00000 0.08644 0.00000 16 2 H 1S -0.05314 0.10323 0.00000 -0.77143 0.00000 17 2S -0.91756 1.63144 0.00000 0.15160 0.00000 18 3PX 0.00000 0.00000 0.00805 0.00000 0.05405 19 3PY -0.00814 0.00014 0.00000 0.00832 0.00000 20 3PZ 0.00265 -0.00539 0.00000 0.01597 0.00000 21 3 H 1S -0.05314 -0.05162 0.08940 0.38571 0.66808 22 2S -0.91756 -0.81572 1.41287 -0.07580 -0.13129 23 3PX 0.00705 0.00355 0.00191 -0.01980 0.01975 24 3PY 0.00407 -0.00600 -0.00355 0.04262 -0.01980 25 3PZ 0.00265 0.00270 -0.00467 -0.00798 -0.01383 26 4 H 1S -0.05314 -0.05162 -0.08940 0.38571 -0.66808 27 2S -0.91756 -0.81572 -1.41287 -0.07580 0.13129 28 3PX -0.00705 -0.00355 0.00191 0.01980 0.01975 29 3PY 0.00407 -0.00600 0.00355 0.04262 0.01980 30 3PZ 0.00265 0.00270 0.00467 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71434 0.87546 0.87546 0.88565 1.13400 1 1 N 1S 0.01152 0.00000 0.00000 0.06775 -0.07931 2 2S -0.12813 0.00000 0.00000 -0.67998 -1.49763 3 2PX 0.00000 0.00000 -0.88755 0.00000 0.00000 4 2PY 0.00000 0.88755 0.00000 0.00000 0.00000 5 2PZ -0.96684 0.00000 0.00000 0.07989 0.15982 6 3S -0.16753 0.00000 0.00000 1.07326 3.94707 7 3PX 0.00000 0.00000 1.54920 0.00000 0.00000 8 3PY 0.00000 -1.54920 0.00000 0.00000 0.00000 9 3PZ 1.13550 0.00000 0.00000 0.05396 -0.74843 10 4XX -0.08163 0.14585 0.00000 0.05833 -0.37801 11 4YY -0.08163 -0.14585 0.00000 0.05833 -0.37801 12 4ZZ -0.04346 0.00000 0.00000 -0.21493 -0.04187 13 4XY 0.00000 0.00000 -0.16842 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12876 0.00000 0.00000 15 4YZ 0.00000 0.12876 0.00000 0.00000 0.00000 16 2 H 1S 0.00330 -0.46182 0.00000 0.64590 -0.30392 17 2S 0.20568 1.58466 0.00000 -0.58717 -0.77879 18 3PX 0.00000 0.00000 -0.03633 0.00000 0.00000 19 3PY -0.05286 -0.14779 0.00000 0.11194 -0.01907 20 3PZ 0.00876 0.07704 0.00000 0.01072 -0.08722 21 3 H 1S 0.00330 0.23091 -0.39995 0.64590 -0.30392 22 2S 0.20568 -0.79233 1.37236 -0.58717 -0.77879 23 3PX 0.04578 -0.07973 0.10176 -0.09694 0.01652 24 3PY 0.02643 -0.00970 0.07973 -0.05597 0.00953 25 3PZ 0.00876 -0.03852 0.06672 0.01072 -0.08722 26 4 H 1S 0.00330 0.23091 0.39995 0.64590 -0.30392 27 2S 0.20568 -0.79233 -1.37236 -0.58717 -0.77879 28 3PX -0.04578 0.07973 0.10176 0.09694 -0.01652 29 3PY 0.02643 -0.00970 -0.07973 -0.05597 0.00953 30 3PZ 0.00876 -0.03852 -0.06672 0.01072 -0.08722 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41866 1.41866 1.82985 2.09392 2.24250 1 1 N 1S 0.00000 0.00000 -0.06533 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65118 0.00000 0.00000 3 2PX 0.00000 0.01935 0.00000 0.00000 0.00000 4 2PY 0.01935 0.00000 0.00000 0.00000 -0.15900 5 2PZ 0.00000 0.00000 0.01969 0.00000 0.00000 6 3S 0.00000 0.00000 1.93140 0.00000 0.00000 7 3PX 0.00000 0.15540 0.00000 0.00000 0.00000 8 3PY 0.15540 0.00000 0.00000 0.00000 0.69085 9 3PZ 0.00000 0.00000 -0.68334 0.00000 0.00000 10 4XX -0.35804 0.00000 0.25662 0.00000 -0.38884 11 4YY 0.35804 0.00000 0.25662 0.00000 0.38884 12 4ZZ 0.00000 0.00000 -0.87773 0.00000 0.00000 13 4XY 0.00000 -0.41343 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51752 0.00000 0.00000 0.00000 15 4YZ 0.51752 0.00000 0.00000 0.00000 -0.22641 16 2 H 1S -0.07426 0.00000 -0.47204 0.00000 -0.52278 17 2S -0.02764 0.00000 -0.28051 0.00000 -0.00457 18 3PX 0.00000 -0.27531 0.00000 0.58771 0.00000 19 3PY 0.10281 0.00000 0.00672 0.00000 -0.47227 20 3PZ 0.26958 0.00000 0.22782 0.00000 -0.35467 21 3 H 1S 0.03713 0.06431 -0.47204 0.00000 0.26139 22 2S 0.01382 0.02394 -0.28051 0.00000 0.00228 23 3PX 0.16373 0.00828 -0.00582 -0.29386 -0.05502 24 3PY -0.18078 0.16373 -0.00336 0.50898 -0.37697 25 3PZ -0.13479 -0.23346 0.22782 0.00000 0.17733 26 4 H 1S 0.03713 -0.06431 -0.47204 0.00000 0.26139 27 2S 0.01382 -0.02394 -0.28051 0.00000 0.00228 28 3PX -0.16373 0.00828 0.00582 -0.29386 0.05502 29 3PY -0.18078 -0.16373 -0.00336 -0.50898 -0.37697 30 3PZ -0.13479 0.23346 0.22782 0.00000 0.17733 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24250 2.34568 2.34568 2.79324 2.95010 1 1 N 1S 0.00000 0.00000 0.00000 0.00257 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15624 0.00000 3 2PX -0.15900 0.00000 0.17562 0.00000 0.00000 4 2PY 0.00000 0.17562 0.00000 0.00000 -0.03706 5 2PZ 0.00000 0.00000 0.00000 -0.09955 0.00000 6 3S 0.00000 0.00000 0.00000 0.41080 0.00000 7 3PX 0.69085 0.00000 0.06171 0.00000 0.00000 8 3PY 0.00000 0.06171 0.00000 0.00000 0.37236 9 3PZ 0.00000 0.00000 0.00000 -0.50932 0.00000 10 4XX 0.00000 0.34852 0.00000 -0.29409 0.65744 11 4YY 0.00000 -0.34852 0.00000 -0.29409 -0.65744 12 4ZZ 0.00000 0.00000 0.00000 0.76724 0.00000 13 4XY -0.44899 0.00000 0.40244 0.00000 0.00000 14 4XZ -0.22641 0.00000 0.58930 0.00000 0.00000 15 4YZ 0.00000 0.58930 0.00000 0.00000 -0.56597 16 2 H 1S 0.00000 0.34198 0.00000 -0.07385 -0.00816 17 2S 0.00000 -0.27316 0.00000 -0.12534 -0.15449 18 3PX -0.34521 0.00000 -0.30578 0.00000 0.00000 19 3PY 0.00000 0.03838 0.00000 0.30776 0.10000 20 3PZ 0.00000 -0.58799 0.00000 0.56273 0.38696 21 3 H 1S 0.45274 -0.17099 -0.29616 -0.07385 0.00408 22 2S 0.00396 0.13658 0.23656 -0.12534 0.07725 23 3PX -0.44051 0.14903 -0.04766 -0.26653 0.38654 24 3PY -0.05502 -0.21974 0.14903 -0.15388 -0.56952 25 3PZ 0.30715 0.29399 0.50921 0.56273 -0.19348 26 4 H 1S -0.45274 -0.17099 0.29616 -0.07385 0.00408 27 2S -0.00396 0.13658 -0.23656 -0.12534 0.07725 28 3PX -0.44051 -0.14903 -0.04766 0.26653 -0.38654 29 3PY 0.05502 -0.21974 -0.14903 -0.15388 -0.56952 30 3PZ -0.30715 0.29399 -0.50921 0.56273 -0.19348 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95010 3.19795 3.42898 3.42898 3.90428 1 1 N 1S 0.00000 -0.20392 0.00000 0.00000 -0.43097 2 2S 0.00000 0.72460 0.00000 0.00000 0.89762 3 2PX 0.03706 0.00000 0.83977 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.83977 0.00000 5 2PZ 0.00000 -0.41239 0.00000 0.00000 0.39028 6 3S 0.00000 2.02267 0.00000 0.00000 2.57016 7 3PX -0.37236 0.00000 0.98073 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98073 0.00000 9 3PZ 0.00000 -0.40325 0.00000 0.00000 -0.18380 10 4XX 0.00000 -0.11258 0.00000 -0.82163 -1.76412 11 4YY 0.00000 -0.11258 0.00000 0.82163 -1.76412 12 4ZZ 0.00000 -0.69781 0.00000 0.00000 -1.34789 13 4XY -0.75915 0.00000 -0.94874 0.00000 0.00000 14 4XZ 0.56597 0.00000 -0.89107 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89107 0.00000 16 2 H 1S 0.00000 -0.41673 0.00000 -1.04105 0.42374 17 2S 0.00000 -0.45541 0.00000 -0.64737 -0.38180 18 3PX 0.79269 0.00000 -0.08523 0.00000 0.00000 19 3PY 0.00000 0.66578 0.00000 1.10854 -0.43579 20 3PZ 0.00000 -0.28788 0.00000 -0.46488 0.25282 21 3 H 1S -0.00707 -0.41673 0.90158 0.52053 0.42374 22 2S -0.13379 -0.45541 0.56064 0.32368 -0.38180 23 3PX 0.12317 -0.57658 0.81010 0.51692 0.37740 24 3PY -0.38654 -0.33289 0.51692 0.21321 0.21789 25 3PZ 0.33512 -0.28788 0.40260 0.23244 0.25282 26 4 H 1S 0.00707 -0.41673 -0.90158 0.52053 0.42374 27 2S 0.13379 -0.45541 -0.56064 0.32368 -0.38180 28 3PX 0.12317 0.57658 0.81010 -0.51692 -0.37740 29 3PY 0.38654 -0.33289 -0.51692 0.21321 0.21789 30 3PZ -0.33512 -0.28788 -0.40260 0.23244 0.25282 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06301 2 2S -0.12247 0.39989 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04434 0.08937 0.00000 0.00000 0.63504 6 3S -0.21158 0.45717 0.00000 0.00000 0.30120 7 3PX 0.00000 0.00000 0.22068 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22068 0.00000 9 3PZ -0.04944 0.10658 0.00000 0.00000 0.51080 10 4XX -0.01305 -0.00618 0.00000 -0.01127 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01127 0.00476 12 4ZZ -0.00602 -0.02164 0.00000 0.00000 -0.03931 13 4XY 0.00000 0.00000 -0.01302 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02859 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02859 0.00000 16 2 H 1S -0.04857 0.10076 0.00000 0.27041 -0.10467 17 2S 0.00182 -0.00596 0.00000 0.20096 -0.08185 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01384 0.00000 -0.00677 0.00863 20 3PZ -0.00462 0.00940 0.00000 0.00659 0.01615 21 3 H 1S -0.04857 0.10076 -0.23418 -0.13520 -0.10467 22 2S 0.00182 -0.00596 -0.17404 -0.10048 -0.08185 23 3PX -0.00621 0.01199 -0.00194 -0.00837 -0.00748 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00432 25 3PZ -0.00462 0.00940 -0.00570 -0.00329 0.01615 26 4 H 1S -0.04857 0.10076 0.23418 -0.13520 -0.10467 27 2S 0.00182 -0.00596 0.17404 -0.10048 -0.08185 28 3PX 0.00621 -0.01199 -0.00194 0.00837 0.00748 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00432 30 3PZ -0.00462 0.00940 0.00570 -0.00329 0.01615 6 7 8 9 10 6 3S 0.58923 7 3PX 0.00000 0.10622 8 3PY 0.00000 0.00000 0.10622 9 3PZ 0.27954 0.00000 0.00000 0.41398 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 -0.03545 0.00000 0.00000 -0.03304 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01376 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01376 0.00000 0.00070 16 2 H 1S 0.07473 0.00000 0.13016 -0.07381 -0.00932 17 2S -0.03279 0.00000 0.09673 -0.06533 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01214 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01534 0.00000 0.00317 0.01363 -0.00016 21 3 H 1S 0.07473 -0.11272 -0.06508 -0.07381 0.00065 22 2S -0.03279 -0.08377 -0.04837 -0.06533 0.00178 23 3PX 0.01051 -0.00093 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00372 -0.00279 -0.00034 25 3PZ 0.01534 -0.00275 -0.00159 0.01363 0.00009 26 4 H 1S 0.07473 0.11272 -0.06508 -0.07381 0.00065 27 2S -0.03279 0.08377 -0.04837 -0.06533 0.00178 28 3PX -0.01051 -0.00093 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00372 -0.00279 -0.00034 30 3PZ 0.01534 0.00275 -0.00159 0.01363 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 0.00182 0.00000 0.00000 -0.01686 17 2S 0.00425 0.00485 0.00000 0.00000 -0.01253 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 0.00182 0.00665 0.01460 0.00843 22 2S -0.00317 0.00485 0.00494 0.01085 0.00627 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 0.00182 -0.00665 -0.01460 0.00843 27 2S -0.00317 0.00485 -0.00494 -0.01085 0.00627 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 0.21141 17 2S 0.13370 0.09872 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00994 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02783 -0.04409 -0.00641 -0.00395 -0.00247 22 2S -0.04409 -0.03341 -0.00477 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00247 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02783 -0.04409 0.00641 -0.00395 -0.00247 27 2S -0.04409 -0.03341 0.00477 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00247 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13370 0.09872 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 -0.02783 -0.04409 0.00663 -0.00358 -0.00247 27 2S -0.04409 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00247 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13370 0.09872 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 2.06301 2 2S -0.02721 0.39989 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63504 6 3S -0.03636 0.35454 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11460 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11460 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26525 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 0.02601 0.00000 0.08070 0.01327 17 2S 0.00014 -0.00252 0.00000 0.03604 0.00624 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00204 0.00165 20 3PZ -0.00009 0.00118 0.00000 0.00126 0.00107 21 3 H 1S -0.00165 0.02601 0.06052 0.02017 0.01327 22 2S 0.00014 -0.00252 0.02703 0.00901 0.00624 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 0.00118 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02601 0.06052 0.02017 0.01327 27 2S 0.00014 -0.00252 0.02703 0.00901 0.00624 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 0.00118 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58923 7 3PX 0.00000 0.10622 8 3PY 0.00000 0.00000 0.10622 9 3PZ 0.00000 0.00000 0.00000 0.41398 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 -0.02376 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 0.03030 0.00000 0.06629 0.01597 -0.00133 17 2S -0.02304 0.00000 0.04788 0.01374 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00238 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00262 -0.00001 21 3 H 1S 0.03030 0.04972 0.01657 0.01597 0.00025 22 2S -0.02304 0.03591 0.01197 0.01374 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 0.00262 0.00002 26 4 H 1S 0.03030 0.04972 0.01657 0.01597 0.00025 27 2S -0.02304 0.03591 0.01197 0.01374 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 0.00262 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 0.00189 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 0.00189 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 0.00189 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 0.21141 17 2S 0.08802 0.09872 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 -0.01565 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 -0.01565 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 0.21141 22 2S 0.08802 0.09872 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 -0.01565 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 0.21141 27 2S 0.08802 0.09872 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 0.79182 3 2PX 0.75589 4 2PY 0.75589 5 2PZ 0.96695 6 3S 0.91027 7 3PX 0.39494 8 3PY 0.39494 9 3PZ 0.77813 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00388 14 4XZ 0.00871 15 4YZ 0.00871 16 2 H 1S 0.51675 17 2S 0.21980 18 3PX 0.00448 19 3PY 0.01164 20 3PZ 0.00837 21 3 H 1S 0.51675 22 2S 0.21980 23 3PX 0.00985 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21980 28 3PX 0.00985 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703307 0.337852 0.337852 0.337852 2 H 0.337852 0.487945 -0.032375 -0.032375 3 H 0.337852 -0.032375 0.487945 -0.032375 4 H 0.337852 -0.032375 -0.032375 0.487945 Mulliken charges: 1 1 N -0.716861 2 H 0.238954 3 H 0.238954 4 H 0.238954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390385 2 H 0.130129 3 H 0.130128 4 H 0.130128 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8482 Tot= 1.8482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1610 YY= -6.1610 ZZ= -8.7214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8535 YY= 0.8535 ZZ= -1.7069 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7681 ZZZ= -1.6154 XYY= 0.0000 XXY= -0.7681 XXZ= -0.8501 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8501 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7196 YYYY= -9.7196 ZZZZ= -9.7170 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2399 XXZZ= -3.2740 YYZZ= -3.2740 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189317529927D+01 E-N=-1.556654913587D+02 KE= 5.604550145030D+01 Symmetry A' KE= 5.342543345554D+01 Symmetry A" KE= 2.620067994758D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305757 21.960802 2 (A1)--O -0.844689 1.812415 3 (E)--O -0.450225 1.310034 4 (E)--O -0.450225 1.310034 5 (A1)--O -0.253286 1.629466 6 (A1)--V 0.079799 1.024108 7 (E)--V 0.169162 1.055338 8 (E)--V 0.169162 1.055338 9 (E)--V 0.678446 1.653152 10 (E)--V 0.678446 1.653152 11 (A1)--V 0.714344 2.707811 12 (E)--V 0.875458 2.900452 13 (E)--V 0.875458 2.900452 14 (A1)--V 0.885653 2.592608 15 (A1)--V 1.134003 2.048053 16 (E)--V 1.418662 2.413055 17 (E)--V 1.418662 2.413055 18 (A1)--V 1.829849 2.869112 19 (A2)--V 2.093924 2.922769 20 (E)--V 2.242497 3.248366 21 (E)--V 2.242497 3.248366 22 (E)--V 2.345677 3.392102 23 (E)--V 2.345677 3.392102 24 (A1)--V 2.793237 3.727498 25 (E)--V 2.950100 3.923951 26 (E)--V 2.950100 3.923951 27 (A1)--V 3.197946 5.750047 28 (E)--V 3.428977 5.350927 29 (E)--V 3.428977 5.350927 30 (A1)--V 3.904279 8.822371 Total kinetic energy from orbitals= 5.604550145030D+01 Exact polarizability: 9.829 0.000 9.829 0.000 0.000 6.074 Approx polarizability: 11.927 0.000 11.927 0.000 0.000 7.127 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 optimization Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16815 2 N 1 S Val( 2S) 1.53341 -0.57755 3 N 1 S Ryd( 3S) 0.00043 1.20862 4 N 1 S Ryd( 4S) 0.00000 3.72989 5 N 1 px Val( 2p) 1.37249 -0.16304 6 N 1 px Ryd( 3p) 0.00158 0.77565 7 N 1 py Val( 2p) 1.37249 -0.16304 8 N 1 py Ryd( 3p) 0.00158 0.77565 9 N 1 pz Val( 2p) 1.83255 -0.21389 10 N 1 pz Ryd( 3p) 0.00520 0.73504 11 N 1 dxy Ryd( 3d) 0.00016 2.41035 12 N 1 dxz Ryd( 3d) 0.00163 2.29494 13 N 1 dyz Ryd( 3d) 0.00163 2.29494 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41035 15 N 1 dz2 Ryd( 3d) 0.00194 2.07909 16 H 2 S Val( 1S) 0.62253 0.13576 17 H 2 S Ryd( 2S) 0.00093 0.57881 18 H 2 px Ryd( 2p) 0.00034 2.31952 19 H 2 py Ryd( 2p) 0.00053 2.93277 20 H 2 pz Ryd( 2p) 0.00066 2.40579 21 H 3 S Val( 1S) 0.62253 0.13576 22 H 3 S Ryd( 2S) 0.00093 0.57881 23 H 3 px Ryd( 2p) 0.00048 2.77946 24 H 3 py Ryd( 2p) 0.00039 2.47284 25 H 3 pz Ryd( 2p) 0.00066 2.40579 26 H 4 S Val( 1S) 0.62253 0.13576 27 H 4 S Ryd( 2S) 0.00093 0.57881 28 H 4 px Ryd( 2p) 0.00048 2.77946 29 H 4 py Ryd( 2p) 0.00039 2.47284 30 H 4 pz Ryd( 2p) 0.00066 2.40579 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12504 1.99982 6.11094 0.01429 8.12504 H 2 0.37501 0.00000 0.62253 0.00246 0.62499 H 3 0.37501 0.00000 0.62253 0.00246 0.62499 H 4 0.37501 0.00000 0.62253 0.00246 0.62499 ======================================================================= * Total * 0.00000 1.99982 7.97851 0.02167 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97851 ( 99.7314% of 8) Natural Minimal Basis 9.97833 ( 99.7833% of 10) Natural Rydberg Basis 0.02167 ( 0.2167% 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 7.99446 ( 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. (1.99908) BD ( 1) N 1 - H 2 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2913 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. (1.99908) BD ( 1) N 1 - H 3 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2913 0.0052 0.0075 0.0243 0.0141 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. (1.99908) BD ( 1) N 1 - H 4 ( 68.83%) 0.8296* N 1 s( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) 0.0001 0.4984 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2913 0.0052 -0.0075 -0.0243 0.0141 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( 25.45%)p 2.93( 74.46%)d 0.00( 0.10%) 0.0001 0.5043 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8614 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0311 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 4.24( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.87%)p 0.37( 27.13%) 0.0038 0.8537 0.0000 0.0016 -0.5208 17. (0.00045) RY*( 2) H 2 s( 26.49%)p 2.77( 73.51%) -0.0017 0.5147 0.0000 0.1502 0.8441 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( 72.87%)p 0.37( 27.13%) 0.0038 0.8537 -0.0014 -0.0008 -0.5208 21. (0.00045) RY*( 2) H 3 s( 26.49%)p 2.77( 73.51%) -0.0017 0.5147 -0.1301 -0.0751 0.8441 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( 72.87%)p 0.37( 27.13%) 0.0038 0.8537 0.0014 -0.0008 -0.5208 25. (0.00045) RY*( 2) H 4 s( 26.49%)p 2.77( 73.51%) -0.0017 0.5147 0.1301 -0.0751 0.8441 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( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) ( 68.83%) -0.8296* 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( 24.84%)p 3.02( 75.07%)d 0.00( 0.09%) ( 68.83%) -0.8296* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 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 1.99908 -0.60406 2. BD ( 1) N 1 - H 3 1.99908 -0.60406 3. BD ( 1) N 1 - H 4 1.99908 -0.60406 4. CR ( 1) N 1 1.99982 -14.16774 5. LP ( 1) N 1 1.99721 -0.31787 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20827 7. RY*( 2) N 1 0.00000 3.72989 8. RY*( 3) N 1 0.00000 0.77338 9. RY*( 4) N 1 0.00000 0.77338 10. RY*( 5) N 1 0.00000 0.73756 11. RY*( 6) N 1 0.00000 2.40832 12. RY*( 7) N 1 0.00000 2.29127 13. RY*( 8) N 1 0.00000 2.29104 14. RY*( 9) N 1 0.00000 2.40855 15. RY*( 10) N 1 0.00000 2.08052 16. RY*( 1) H 2 0.00112 1.11147 17. RY*( 2) H 2 0.00045 1.85039 18. RY*( 3) H 2 0.00034 2.31952 19. RY*( 4) H 2 0.00000 2.94690 20. RY*( 1) H 3 0.00112 1.11147 21. RY*( 2) H 3 0.00045 1.85039 22. RY*( 3) H 3 0.00034 2.31952 23. RY*( 4) H 3 0.00000 2.94690 24. RY*( 1) H 4 0.00112 1.11147 25. RY*( 2) H 4 0.00045 1.85039 26. RY*( 3) H 4 0.00034 2.31952 27. RY*( 4) H 4 0.00000 2.94690 28. BD*( 1) N 1 - H 2 0.00000 0.48587 29. BD*( 1) N 1 - H 3 0.00000 0.48587 30. BD*( 1) N 1 - H 4 0.00000 0.48587 ------------------------------- 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 --- -0.0028 0.0015 0.0018 27.7214 34.9290 34.9291 Low frequencies --- 1091.5454 1694.1984 1694.1984 Diagonal vibrational polarizability: 0.1272488 0.1272493 3.2740259 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 -- 1091.5454 1694.1984 1694.1984 Red. masses -- 1.1799 1.0644 1.0644 Frc consts -- 0.8283 1.8000 1.8000 IR Inten -- 144.8475 13.5084 13.5084 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 -- 3459.9780 3588.2094 3588.2094 Red. masses -- 1.0273 1.0883 1.0883 Frc consts -- 7.2458 8.2557 8.2557 IR Inten -- 1.0786 0.2863 0.2862 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 -- 6.14741 6.14741 9.48084 X -0.55076 0.83467 0.00000 Y 0.83467 0.55076 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.08949 14.08949 9.13567 Rotational constants (GHZ): 293.57771 293.57771 190.35664 Zero-point vibrational energy 90415.8 (Joules/Mol) 21.60989 (Kcal/Mol) Vibrational temperatures: 1570.49 2437.57 2437.57 4978.13 5162.63 (Kelvin) 5162.63 Zero-point correction= 0.034438 (Hartree/Particle) Thermal correction to Energy= 0.037300 Thermal correction to Enthalpy= 0.038244 Thermal correction to Gibbs Free Energy= 0.016398 Sum of electronic and zero-point Energies= -56.523331 Sum of electronic and thermal Energies= -56.520468 Sum of electronic and thermal Enthalpies= -56.519524 Sum of electronic and thermal Free Energies= -56.541370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.406 6.324 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.629 0.362 0.075 Q Log10(Q) Ln(Q) Total Bot 0.286638D-07 -7.542666 -17.367630 Total V=0 0.198370D+09 8.297476 19.105643 Vib (Bot) 0.145328D-15 -15.837652 -36.467540 Vib (V=0) 0.100575D+01 0.002490 0.005733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714234D+02 1.853840 4.268625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000191011 2 1 0.000000000 0.000054049 -0.000063670 3 1 0.000046808 -0.000027025 -0.000063670 4 1 -0.000046808 -0.000027025 -0.000063670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191011 RMS 0.000069168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074641 RMS 0.000057401 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 0.44912 R2 -0.00256 0.44912 R3 -0.00256 -0.00256 0.44912 A1 0.00872 0.00872 -0.00720 0.05332 A2 0.02143 -0.00141 0.02400 -0.04146 0.14040 A3 -0.00141 0.02143 0.02400 -0.04146 -0.02101 D1 -0.01807 -0.01807 -0.01188 -0.02521 -0.00319 A3 D1 A3 0.14040 D1 -0.00319 0.03086 ITU= 0 Eigenvalues --- 0.04555 0.15070 0.15963 0.44933 0.45346 Eigenvalues --- 0.45366 Angle between quadratic step and forces= 46.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039952 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 6.54D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92395 -0.00007 0.00000 -0.00026 -0.00026 1.92368 R2 1.92395 -0.00007 0.00000 -0.00026 -0.00026 1.92368 R3 1.92395 -0.00007 0.00000 -0.00026 -0.00026 1.92368 A1 1.84492 0.00001 0.00000 0.00066 0.00066 1.84559 A2 1.84492 0.00004 0.00000 0.00066 0.00066 1.84559 A3 1.84492 0.00004 0.00000 0.00066 0.00066 1.84559 D1 -1.95109 -0.00005 0.00000 -0.00129 -0.00129 -1.95238 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-9.355400D-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) 105.7063 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7063 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7063 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.7891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|H3N1|EZP16|05-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||NH3 optimization||0,1|N,0.,0.,0.0007900801|H,-0.0000000005 ,-0.9370686062,0.3988461107|H,-0.8115252178,0.4685343035,0.3988461107| H,0.8115252183,0.4685343027,0.3988461107||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-56.5577686|RMSD=0.000e+000|RMSF=6.917e-005|ZeroPoint=0.034 4376|Thermal=0.0373002|Dipole=0.,0.,0.7271557|DipoleDeriv=-0.30855,0., 0.,0.,-0.3085512,0.0000009,0.,0.0000013,-0.5540542,0.1613164,0.,0.,0., 0.0443847,0.0938764,0.,0.1863774,0.1846847,0.0736172,0.0506333,0.08129 97,0.0506331,0.1320834,-0.0469384,0.1614079,-0.093189,0.1846847,0.0736 172,-0.0506333,-0.0812997,-0.0506331,0.1320834,-0.0469384,-0.1614079,- 0.093189,0.1846847|Polar=9.8294954,0.,9.8294906,0.,0.0000052,6.0744605 |PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63080682,0.,0.63080693,0.,-0.000 00006,0.22870068,-0.06037871,0.,0.,0.05984791,0.,-0.36015935,0.1189164 6,0.,0.39613703,0.,0.17856509,-0.07623358,0.,-0.14160729,0.07599856,-0 .28521412,0.12980875,0.10298468,0.00026541,-0.00276576,0.00243174,0.31 206475,0.12980880,-0.13532383,-0.05945821,0.03438305,-0.01798885,-0.01 847891,-0.14561746,0.14392019,0.15464188,-0.08928253,-0.07623357,-0.01 478733,0.01134540,0.00011751,-0.12263551,0.07080365,0.07599856,-0.2852 1412,-0.12980875,-0.10298468,0.00026540,0.00276576,-0.00243174,-0.0271 1597,-0.01857441,-0.01721907,0.31206475,-0.12980880,-0.13532383,-0.059 45821,-0.03438305,-0.01798885,-0.01847891,0.01857441,0.00939253,0.0071 3351,0.14561746,0.14392019,-0.15464188,-0.08928253,-0.07623357,0.01478 733,0.01134540,0.00011751,0.01721907,0.00713351,0.00011751,0.12263551, 0.07080365,0.07599856||0.,0.,-0.00019101,0.,-0.00005405,0.00006367,-0. 00004681,0.00002702,0.00006367,0.00004681,0.00002702,0.00006367|||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 10:23:42 2018.