Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10064. 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 01-May-2019 ****************************************** %chk=H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------- NH3BH3 Opt and Freq 2 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.40297 -1.36402 H 1.215 -0.70148 -1.36402 H -1.215 -0.70148 -1.36402 H 0. -1.40284 1.19793 H 1.2149 0.70142 1.19793 H -1.2149 0.70142 1.19793 N 0. 0. 0.6668 B 0. 0. -0.83345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.4999 estimate D2E/DX2 ! ! R2 R(2,8) 1.4999 estimate D2E/DX2 ! ! R3 R(3,8) 1.4999 estimate D2E/DX2 ! ! R4 R(4,7) 1.5 estimate D2E/DX2 ! ! R5 R(5,7) 1.5 estimate D2E/DX2 ! ! R6 R(6,7) 1.5 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1761 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1761 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7373 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1761 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7373 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7373 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.1989 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1989 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7154 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.1989 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7154 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7154 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -180.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.402966 -1.364019 2 1 0 1.215004 -0.701483 -1.364019 3 1 0 -1.215004 -0.701483 -1.364019 4 1 0 0.000000 -1.402841 1.197930 5 1 0 1.214896 0.701421 1.197930 6 1 0 -1.214896 0.701421 1.197930 7 7 0 0.000000 0.000000 0.666798 8 5 0 0.000000 0.000000 -0.833452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.430008 0.000000 3 H 2.430008 2.430008 0.000000 4 H 3.799492 2.920911 2.920911 0.000000 5 H 2.920911 2.920911 3.799492 2.429792 0.000000 6 H 2.920911 3.799492 2.920911 2.429792 2.429792 7 N 2.468305 2.468305 2.468305 1.500022 1.500022 8 B 1.499938 1.499938 1.499938 2.468700 2.468700 6 7 8 6 H 0.000000 7 N 1.500022 0.000000 8 B 2.468700 1.500250 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.402966 -1.364133 2 1 0 -1.215004 0.701483 -1.364133 3 1 0 1.215004 0.701483 -1.364133 4 1 0 0.000000 1.402841 1.197816 5 1 0 -1.214896 -0.701421 1.197816 6 1 0 1.214896 -0.701421 1.197816 7 7 0 0.000000 0.000000 0.666684 8 5 0 0.000000 0.000000 -0.833566 --------------------------------------------------------------------- Rotational constants (GHZ): 42.4644229 16.9678146 16.9678146 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.5747647397 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.58D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -82.9318273773 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.49236 -6.75221 -0.85095 -0.48430 -0.44238 Alpha occ. eigenvalues -- -0.44238 -0.33980 -0.24114 -0.24114 Alpha virt. eigenvalues -- -0.12415 -0.06395 -0.06395 0.14414 0.15940 Alpha virt. eigenvalues -- 0.15940 0.22535 0.48921 0.48921 0.50142 Alpha virt. eigenvalues -- 0.62165 0.67320 0.67320 0.67962 0.79637 Alpha virt. eigenvalues -- 0.79637 0.79904 0.84487 0.90902 0.90902 Alpha virt. eigenvalues -- 1.23416 1.23416 1.26663 1.42297 1.42297 Alpha virt. eigenvalues -- 1.54656 1.54656 1.66590 1.79009 1.79009 Alpha virt. eigenvalues -- 1.93982 2.09004 2.09004 2.09010 2.16255 Alpha virt. eigenvalues -- 2.16255 2.16897 2.28415 2.28704 2.28704 Alpha virt. eigenvalues -- 2.33342 2.33342 2.35520 2.54421 2.68661 Alpha virt. eigenvalues -- 2.78337 2.78337 2.87603 2.87603 3.62731 Alpha virt. eigenvalues -- 3.69332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -14.49236 -6.75221 -0.85095 -0.48430 -0.44238 1 1 H 1S 0.00003 -0.00050 0.00981 -0.05835 0.00000 2 2S 0.00002 0.00277 0.00732 -0.04487 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00143 4 3PY 0.00001 -0.00028 0.00196 -0.00453 0.00000 5 3PZ -0.00001 -0.00011 0.00173 -0.00218 0.00000 6 2 H 1S 0.00003 -0.00050 0.00981 -0.05835 -0.03147 7 2S 0.00002 0.00277 0.00732 -0.04487 -0.03549 8 3PX 0.00001 -0.00024 0.00169 -0.00392 -0.00017 9 3PY 0.00000 0.00014 -0.00098 0.00226 0.00092 10 3PZ -0.00001 -0.00011 0.00173 -0.00218 -0.00191 11 3 H 1S 0.00003 -0.00050 0.00981 -0.05835 0.03147 12 2S 0.00002 0.00277 0.00732 -0.04487 0.03549 13 3PX -0.00001 0.00024 -0.00169 0.00392 -0.00017 14 3PY 0.00000 0.00014 -0.00098 0.00226 -0.00092 15 3PZ -0.00001 -0.00011 0.00173 -0.00218 0.00191 16 4 H 1S 0.00006 -0.00004 0.05767 0.08592 0.00000 17 2S -0.00011 0.00081 0.02066 0.08296 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00514 19 3PY -0.00016 -0.00009 -0.00765 -0.00718 0.00000 20 3PZ -0.00005 -0.00026 -0.00354 0.00309 0.00000 21 5 H 1S 0.00006 -0.00004 0.05767 0.08592 -0.19043 22 2S -0.00011 0.00081 0.02066 0.08296 -0.19767 23 3PX 0.00014 0.00008 0.00663 0.00622 -0.00819 24 3PY 0.00008 0.00004 0.00383 0.00359 -0.00769 25 3PZ -0.00005 -0.00026 -0.00354 0.00309 0.00550 26 6 H 1S 0.00006 -0.00004 0.05767 0.08592 0.19043 27 2S -0.00011 0.00081 0.02066 0.08296 0.19767 28 3PX -0.00014 -0.00008 -0.00663 -0.00622 -0.00819 29 3PY 0.00008 0.00004 0.00383 0.00359 0.00769 30 3PZ -0.00005 -0.00026 -0.00354 0.00309 -0.00550 31 7 N 1S 0.99294 -0.00016 -0.21233 -0.02289 0.00000 32 2S 0.03362 0.00007 0.46065 0.03913 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.46048 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00048 0.00031 -0.03761 0.46127 0.00000 36 3S 0.00351 0.00026 0.50915 0.12746 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.29280 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ -0.00029 0.00034 -0.00464 0.24788 0.00000 40 4XX -0.00793 0.00007 -0.00645 0.00287 0.00000 41 4YY -0.00793 0.00007 -0.00645 0.00287 0.00000 42 4ZZ -0.00801 -0.00026 -0.00562 -0.01488 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01289 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00629 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.99325 -0.06142 0.14098 0.00000 47 2S 0.00005 0.05262 0.09681 -0.22270 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.09959 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00034 0.00161 0.10236 -0.12364 0.00000 51 3S -0.00065 -0.01759 -0.00669 -0.19147 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.01816 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.00030 0.00005 -0.02048 -0.01212 0.00000 55 4XX -0.00003 -0.00859 -0.00855 0.00779 0.00000 56 4YY -0.00003 -0.00859 -0.00855 0.00779 0.00000 57 4ZZ 0.00036 -0.00778 0.02287 -0.01614 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00209 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01198 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.44238 -0.33980 -0.24114 -0.24114 -0.12415 1 1 H 1S -0.03634 -0.14241 0.00000 0.25603 0.03094 2 2S -0.04098 -0.17678 0.00000 0.35959 0.02774 3 3PX 0.00000 0.00000 0.00368 0.00000 0.00000 4 3PY -0.00070 -0.00658 0.00000 0.00437 0.00136 5 3PZ -0.00221 -0.00099 0.00000 0.00465 -0.00183 6 2 H 1S 0.01817 -0.14241 -0.22172 -0.12801 0.03094 7 2S 0.02049 -0.17678 -0.31142 -0.17980 0.02774 8 3PX 0.00092 -0.00570 -0.00235 -0.00349 0.00118 9 3PY 0.00089 0.00329 0.00349 -0.00167 -0.00068 10 3PZ 0.00110 -0.00099 -0.00402 -0.00232 -0.00183 11 3 H 1S 0.01817 -0.14241 0.22172 -0.12801 0.03094 12 2S 0.02049 -0.17678 0.31142 -0.17980 0.02774 13 3PX -0.00092 0.00570 -0.00235 0.00349 -0.00118 14 3PY 0.00089 0.00329 -0.00349 -0.00167 -0.00068 15 3PZ 0.00110 -0.00099 0.00402 -0.00232 -0.00183 16 4 H 1S 0.21989 -0.05610 0.00000 0.11440 -0.18436 17 2S 0.22825 -0.09569 0.00000 0.18525 -0.49894 18 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 19 3PY -0.01263 0.00178 0.00000 -0.00308 -0.00812 20 3PZ -0.00636 -0.00226 0.00000 0.00192 -0.00011 21 5 H 1S -0.10994 -0.05610 0.09908 -0.05720 -0.18436 22 2S -0.11412 -0.09569 0.16043 -0.09262 -0.49894 23 3PX -0.00769 -0.00154 0.00234 -0.00128 0.00703 24 3PY 0.00070 -0.00089 0.00128 -0.00086 0.00406 25 3PZ 0.00318 -0.00226 0.00166 -0.00096 -0.00011 26 6 H 1S -0.10994 -0.05610 -0.09908 -0.05720 -0.18436 27 2S -0.11412 -0.09569 -0.16043 -0.09262 -0.49894 28 3PX 0.00769 0.00154 0.00234 0.00128 -0.00703 29 3PY 0.00070 -0.00089 -0.00128 -0.00086 0.00406 30 3PZ 0.00318 -0.00226 -0.00166 -0.00096 -0.00011 31 7 N 1S 0.00000 -0.04276 0.00000 0.00000 -0.10743 32 2S 0.00000 0.11000 0.00000 0.00000 0.21962 33 2PX 0.00000 0.00000 -0.04516 0.00000 0.00000 34 2PY 0.46048 0.00000 0.00000 0.04516 0.00000 35 2PZ 0.00000 -0.25645 0.00000 0.00000 0.28224 36 3S 0.00000 0.16726 0.00000 0.00000 0.75011 37 3PX 0.00000 0.00000 -0.02169 0.00000 0.00000 38 3PY 0.29280 0.00000 0.00000 0.02169 0.00000 39 3PZ 0.00000 -0.14424 0.00000 0.00000 0.24702 40 4XX -0.01116 -0.00396 0.00000 -0.00741 -0.02536 41 4YY 0.01116 -0.00396 0.00000 0.00741 -0.02536 42 4ZZ 0.00000 -0.00274 0.00000 0.00000 -0.01467 43 4XY 0.00000 0.00000 0.00856 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01688 0.00000 0.00000 45 4YZ 0.00629 0.00000 0.00000 0.01688 0.00000 46 8 B 1S 0.00000 0.09616 0.00000 0.00000 0.00168 47 2S 0.00000 -0.15317 0.00000 0.00000 -0.00300 48 2PX 0.00000 0.00000 0.31541 0.00000 0.00000 49 2PY 0.09959 0.00000 0.00000 -0.31541 0.00000 50 2PZ 0.00000 0.25942 0.00000 0.00000 -0.11197 51 3S 0.00000 -0.22779 0.00000 0.00000 -0.00174 52 3PX 0.00000 0.00000 0.17031 0.00000 0.00000 53 3PY 0.01816 0.00000 0.00000 -0.17031 0.00000 54 3PZ 0.00000 0.03917 0.00000 0.00000 -0.09118 55 4XX 0.00181 -0.02029 0.00000 -0.01851 0.00282 56 4YY -0.00181 -0.02029 0.00000 0.01851 0.00282 57 4ZZ 0.00000 0.02719 0.00000 0.00000 -0.00268 58 4XY 0.00000 0.00000 0.02138 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00772 0.00000 0.00000 60 4YZ 0.01198 0.00000 0.00000 0.00772 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- -0.06395 -0.06395 0.14414 0.15940 0.15940 1 1 H 1S 0.00000 -0.07820 -0.08319 0.00000 0.11727 2 2S 0.00000 -0.18759 -0.85946 0.00000 1.16398 3 3PX -0.00132 0.00000 0.00000 0.01460 0.00000 4 3PY 0.00000 -0.00054 0.01319 0.00000 -0.00577 5 3PZ 0.00000 0.00150 -0.00316 0.00000 -0.00347 6 2 H 1S 0.06772 0.03910 -0.08319 0.10155 -0.05863 7 2S 0.16245 0.09379 -0.85946 1.00803 -0.58199 8 3PX 0.00007 0.00080 0.01142 -0.00068 0.00882 9 3PY -0.00080 0.00085 -0.00659 0.00882 0.00951 10 3PZ -0.00130 -0.00075 -0.00316 -0.00301 0.00174 11 3 H 1S -0.06772 0.03910 -0.08319 -0.10155 -0.05863 12 2S -0.16245 0.09379 -0.85946 -1.00803 -0.58199 13 3PX 0.00007 -0.00080 -0.01142 -0.00068 -0.00882 14 3PY 0.00080 0.00085 -0.00659 -0.00882 0.00951 15 3PZ 0.00130 -0.00075 -0.00316 0.00301 0.00174 16 4 H 1S 0.00000 0.23264 0.03070 0.00000 -0.03094 17 2S 0.00000 0.72378 0.02899 0.00000 0.09471 18 3PX 0.00645 0.00000 0.00000 -0.00485 0.00000 19 3PY 0.00000 0.01333 0.00141 0.00000 0.00720 20 3PZ 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0.00000 0.00000 43 4XY 0.00064 0.00047 0.00003 0.00001 0.00001 44 4XZ 0.00042 0.00036 0.00002 0.00001 0.00000 45 4YZ 0.00014 0.00012 0.00001 0.00000 0.00000 46 8 B 1S 0.00000 0.00003 0.00000 0.00000 0.00000 47 2S -0.00006 -0.00030 0.00000 0.00000 0.00001 48 2PX -0.00017 -0.00337 0.00000 0.00000 0.00001 49 2PY -0.00006 -0.00112 0.00000 0.00000 0.00000 50 2PZ -0.00045 -0.00601 -0.00001 0.00000 0.00003 51 3S -0.00046 0.00243 -0.00004 -0.00001 0.00000 52 3PX -0.00210 -0.00917 0.00000 0.00000 0.00004 53 3PY -0.00070 -0.00306 0.00000 0.00000 0.00001 54 3PZ -0.00115 -0.00335 -0.00003 -0.00001 0.00001 55 4XX 0.00001 0.00045 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 57 4ZZ -0.00002 -0.00059 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00009 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00032 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00011 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.06672 32 2S -0.03112 0.45392 33 2PX 0.00000 0.00000 0.42817 34 2PY 0.00000 0.00000 0.00000 0.42817 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.55989 36 3S -0.03943 0.40023 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.14105 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.14105 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.15735 40 4XX -0.00065 -0.00453 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00453 0.00000 0.00000 0.00000 42 4ZZ -0.00063 -0.00476 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00012 0.00000 0.00000 -0.00105 47 2S -0.00032 0.00568 0.00000 0.00000 0.02343 48 2PX 0.00000 0.00000 0.00479 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00479 0.00000 50 2PZ -0.00229 0.03516 0.00000 0.00000 0.06375 51 3S 0.00131 -0.01829 0.00000 0.00000 0.00830 52 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00019 0.00000 54 3PZ 0.00046 -0.00494 0.00000 0.00000 0.00318 55 4XX 0.00000 -0.00044 0.00000 0.00000 -0.00100 56 4YY 0.00000 -0.00044 0.00000 0.00000 -0.00100 57 4ZZ -0.00042 0.00729 0.00000 0.00000 0.01013 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00154 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00154 0.00000 36 37 38 39 40 36 3S 0.60694 37 3PX 0.00000 0.17240 38 3PY 0.00000 0.00000 0.17240 39 3PZ 0.00000 0.00000 0.00000 0.16454 40 4XX -0.00484 0.00000 0.00000 0.00000 0.00062 41 4YY -0.00484 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00703 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00035 0.00000 0.00000 -0.00604 0.00000 47 2S -0.00322 0.00000 0.00000 0.03662 -0.00014 48 2PX 0.00000 0.01190 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.01190 0.00000 0.00000 50 2PZ 0.05550 0.00000 0.00000 0.04526 -0.00072 51 3S -0.06635 0.00000 0.00000 0.01433 0.00019 52 3PX 0.00000 0.00158 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00158 0.00000 0.00000 54 3PZ -0.00690 0.00000 0.00000 0.00229 -0.00005 55 4XX -0.00269 0.00000 0.00000 -0.00377 0.00003 56 4YY -0.00269 0.00000 0.00000 -0.00377 0.00000 57 4ZZ 0.01066 0.00000 0.00000 0.00731 -0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00173 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00173 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00062 42 4ZZ 0.00005 0.00065 43 4XY 0.00000 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00065 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 8 B 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00014 0.00181 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00141 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00141 50 2PZ -0.00072 0.00043 0.00000 0.00000 0.00000 51 3S 0.00019 0.00212 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00062 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00062 54 3PZ -0.00005 0.00015 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00010 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 46 47 48 49 50 46 8 B 1S 2.03888 47 2S 0.00009 0.17039 48 2PX 0.00000 0.00000 0.21880 49 2PY 0.00000 0.00000 0.00000 0.21880 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.18613 51 3S -0.02621 0.12879 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06925 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06925 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01193 55 4XX -0.00161 0.00013 0.00000 0.00000 0.00000 56 4YY -0.00161 0.00013 0.00000 0.00000 0.00000 57 4ZZ -0.00160 0.00179 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.17781 52 3PX 0.00000 0.05867 53 3PY 0.00000 0.00000 0.05867 54 3PZ 0.00000 0.00000 0.00000 0.00420 55 4XX 0.00421 0.00000 0.00000 0.00000 0.00193 56 4YY 0.00421 0.00000 0.00000 0.00000 0.00018 57 4ZZ -0.00393 0.00000 0.00000 0.00000 -0.00054 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00193 57 4ZZ -0.00054 0.00317 58 4XY 0.00000 0.00000 0.00092 59 4XZ 0.00000 0.00000 0.00000 0.00041 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 Gross orbital populations: 1 1 1 H 1S 0.44884 2 2S 0.68402 3 3PX 0.00041 4 3PY 0.00228 5 3PZ 0.00073 6 2 H 1S 0.44884 7 2S 0.68402 8 3PX 0.00181 9 3PY 0.00088 10 3PZ 0.00073 11 3 H 1S 0.44884 12 2S 0.68402 13 3PX 0.00181 14 3PY 0.00088 15 3PZ 0.00073 16 4 H 1S 0.34934 17 2S 0.39882 18 3PX 0.00055 19 3PY 0.00538 20 3PZ 0.00135 21 5 H 1S 0.34934 22 2S 0.39882 23 3PX 0.00417 24 3PY 0.00176 25 3PZ 0.00135 26 6 H 1S 0.34934 27 2S 0.39882 28 3PX 0.00417 29 3PY 0.00176 30 3PZ 0.00135 31 7 N 1S 1.99243 32 2S 0.84171 33 2PX 0.65615 34 2PY 0.65615 35 2PZ 0.84999 36 3S 0.96263 37 3PX 0.51518 38 3PY 0.51518 39 3PZ 0.45984 40 4XX -0.00809 41 4YY -0.00809 42 4ZZ -0.00881 43 4XY 0.00289 44 4XZ 0.00477 45 4YZ 0.00477 46 8 B 1S 1.99146 47 2S 0.48340 48 2PX 0.46309 49 2PY 0.46309 50 2PZ 0.41720 51 3S 0.46219 52 3PX 0.27063 53 3PY 0.27063 54 3PZ 0.01007 55 4XX 0.00758 56 4YY 0.00758 57 4ZZ 0.02410 58 4XY 0.00636 59 4XZ 0.00539 60 4YZ 0.00539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.829921 -0.014753 -0.014753 0.002348 -0.003116 -0.003116 2 H -0.014753 0.829921 -0.014753 -0.003116 -0.003116 0.002348 3 H -0.014753 -0.014753 0.829921 -0.003116 0.002348 -0.003116 4 H 0.002348 -0.003116 -0.003116 0.581113 -0.013483 -0.013483 5 H -0.003116 -0.003116 0.002348 -0.013483 0.581113 -0.013483 6 H -0.003116 0.002348 -0.003116 -0.013483 -0.013483 0.581113 7 N -0.016717 -0.016717 -0.016717 0.233707 0.233707 0.233707 8 B 0.356461 0.356461 0.356461 -0.028531 -0.028531 -0.028531 7 8 1 H -0.016717 0.356461 2 H -0.016717 0.356461 3 H -0.016717 0.356461 4 H 0.233707 -0.028531 5 H 0.233707 -0.028531 6 H 0.233707 -0.028531 7 N 6.530282 0.255437 8 B 0.255437 3.648937 Mulliken charges: 1 1 H -0.136276 2 H -0.136276 3 H -0.136276 4 H 0.244560 5 H 0.244560 6 H 0.244560 7 N -0.436688 8 B 0.111835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.296992 8 B -0.296992 Electronic spatial extent (au): = 138.2394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6107 Tot= 5.6107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0081 YY= -16.0081 ZZ= -18.0804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6908 YY= 0.6908 ZZ= -1.3816 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.9073 ZZZ= 18.9541 XYY= 0.0000 XXY= -3.9073 XXZ= 10.4553 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.4553 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.8343 YYYY= -50.8343 ZZZZ= -124.9293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 3.2670 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.9448 XXZZ= -27.1748 YYZZ= -27.1748 XXYZ= -3.2670 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.557476473966D+01 E-N=-2.618786083740D+02 KE= 8.082664036388D+01 Symmetry A' KE= 7.740859422808D+01 Symmetry A" KE= 3.418046135796D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.492356 21.972571 2 (A1)--O -6.752213 10.809469 3 (A1)--O -0.850952 1.974350 4 (A1)--O -0.484305 1.364583 5 (E)--O -0.442379 1.094601 6 (E)--O -0.442379 1.094601 7 (A1)--O -0.339805 0.874301 8 (E)--O -0.241137 0.614422 9 (E)--O -0.241137 0.614422 10 (A1)--V -0.124145 1.236050 11 (E)--V -0.063947 1.332171 12 (E)--V -0.063947 1.332171 13 (A1)--V 0.144139 1.005551 14 (E)--V 0.159402 0.865173 15 (E)--V 0.159402 0.865173 16 (A1)--V 0.225348 1.230056 17 (E)--V 0.489208 1.516440 18 (E)--V 0.489208 1.516440 19 (A1)--V 0.501421 1.932868 20 (A1)--V 0.621651 1.751422 21 (E)--V 0.673201 2.205953 22 (E)--V 0.673201 2.205953 23 (A1)--V 0.679617 2.045089 24 (E)--V 0.796368 2.091639 25 (E)--V 0.796368 2.091639 26 (A1)--V 0.799044 2.113093 27 (A1)--V 0.844873 1.978747 28 (E)--V 0.909017 2.058614 29 (E)--V 0.909017 2.058614 30 (E)--V 1.234165 2.163403 31 (E)--V 1.234165 2.163403 32 (A1)--V 1.266632 2.428357 33 (E)--V 1.422971 2.423003 34 (E)--V 1.422971 2.423003 35 (E)--V 1.546556 2.607757 36 (E)--V 1.546556 2.607757 37 (A1)--V 1.665901 2.918334 38 (E)--V 1.790094 2.686365 39 (E)--V 1.790094 2.686365 40 (A2)--V 1.939821 2.751362 41 (E)--V 2.090037 2.943769 42 (E)--V 2.090037 2.943769 43 (A2)--V 2.090104 2.751359 44 (E)--V 2.162548 3.063286 45 (E)--V 2.162548 3.063286 46 (A1)--V 2.168968 3.084401 47 (A1)--V 2.284154 3.501576 48 (E)--V 2.287040 3.081978 49 (E)--V 2.287040 3.081978 50 (E)--V 2.333415 3.073536 51 (E)--V 2.333415 3.073536 52 (A1)--V 2.355204 3.096317 53 (A1)--V 2.544214 3.822685 54 (A1)--V 2.686607 3.925894 55 (E)--V 2.783368 3.754452 56 (E)--V 2.783368 3.754452 57 (E)--V 2.876029 3.806394 58 (E)--V 2.876029 3.806394 59 (A1)--V 3.627305 7.656800 60 (A1)--V 3.693318 9.484363 Total kinetic energy from orbitals= 8.082664036388D+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: NH3BH3 Opt and Freq 2 Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05065 -0.05680 2 H 1 S Ryd( 2S) 0.00012 0.83934 3 H 1 px Ryd( 2p) 0.00002 2.20709 4 H 1 py Ryd( 2p) 0.00021 2.50904 5 H 1 pz Ryd( 2p) 0.00011 2.24613 6 H 2 S Val( 1S) 1.05065 -0.05680 7 H 2 S Ryd( 2S) 0.00012 0.83934 8 H 2 px Ryd( 2p) 0.00016 2.43355 9 H 2 py Ryd( 2p) 0.00006 2.28258 10 H 2 pz Ryd( 2p) 0.00011 2.24613 11 H 3 S Val( 1S) 1.05065 -0.05680 12 H 3 S Ryd( 2S) 0.00012 0.83934 13 H 3 px Ryd( 2p) 0.00016 2.43355 14 H 3 py Ryd( 2p) 0.00006 2.28258 15 H 3 pz Ryd( 2p) 0.00011 2.24613 16 H 4 S Val( 1S) 0.61060 -0.17474 17 H 4 S Ryd( 2S) 0.00098 0.73786 18 H 4 px Ryd( 2p) 0.00003 2.02621 19 H 4 py Ryd( 2p) 0.00051 2.35063 20 H 4 pz Ryd( 2p) 0.00010 2.09213 21 H 5 S Val( 1S) 0.61060 -0.17474 22 H 5 S Ryd( 2S) 0.00098 0.73786 23 H 5 px Ryd( 2p) 0.00039 2.26952 24 H 5 py Ryd( 2p) 0.00015 2.10731 25 H 5 pz Ryd( 2p) 0.00010 2.09213 26 H 6 S Val( 1S) 0.61060 -0.17474 27 H 6 S Ryd( 2S) 0.00098 0.73786 28 H 6 px Ryd( 2p) 0.00039 2.26952 29 H 6 py Ryd( 2p) 0.00015 2.10731 30 H 6 pz Ryd( 2p) 0.00010 2.09213 31 N 7 S Cor( 1S) 1.99932 -14.33004 32 N 7 S Val( 2S) 1.61150 -0.78518 33 N 7 S Ryd( 3S) 0.00036 1.36023 34 N 7 S Ryd( 4S) 0.00003 3.59673 35 N 7 px Val( 2p) 1.36801 -0.30575 36 N 7 px Ryd( 3p) 0.00019 0.81532 37 N 7 py Val( 2p) 1.36801 -0.30575 38 N 7 py Ryd( 3p) 0.00019 0.81532 39 N 7 pz Val( 2p) 1.59371 -0.35811 40 N 7 pz Ryd( 3p) 0.00134 0.77435 41 N 7 dxy Ryd( 3d) 0.00060 1.84044 42 N 7 dxz Ryd( 3d) 0.00054 1.86897 43 N 7 dyz Ryd( 3d) 0.00054 1.86897 44 N 7 dx2y2 Ryd( 3d) 0.00060 1.84044 45 N 7 dz2 Ryd( 3d) 0.00056 2.27543 46 B 8 S Cor( 1S) 1.99943 -6.68514 47 B 8 S Val( 2S) 0.90207 -0.09248 48 B 8 S Ryd( 3S) 0.00257 0.76073 49 B 8 S Ryd( 4S) 0.00000 3.48980 50 B 8 px Val( 2p) 0.84297 0.02490 51 B 8 px Ryd( 3p) 0.00125 0.50165 52 B 8 py Val( 2p) 0.84297 0.02490 53 B 8 py Ryd( 3p) 0.00125 0.50165 54 B 8 pz Val( 2p) 0.45804 0.07798 55 B 8 pz Ryd( 3p) 0.00944 0.49451 56 B 8 dxy Ryd( 3d) 0.00094 1.59810 57 B 8 dxz Ryd( 3d) 0.00022 1.62957 58 B 8 dyz Ryd( 3d) 0.00022 1.62957 59 B 8 dx2y2 Ryd( 3d) 0.00094 1.59810 60 B 8 dz2 Ryd( 3d) 0.00218 1.85060 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05109 0.00000 1.05065 0.00045 1.05109 H 2 -0.05109 0.00000 1.05065 0.00045 1.05109 H 3 -0.05109 0.00000 1.05065 0.00045 1.05109 H 4 0.38777 0.00000 0.61060 0.00163 0.61223 H 5 0.38777 0.00000 0.61060 0.00163 0.61223 H 6 0.38777 0.00000 0.61060 0.00163 0.61223 N 7 -0.94552 1.99932 5.94124 0.00496 7.94552 B 8 -0.06450 1.99943 3.04605 0.01902 5.06450 ======================================================================= * Total * 0.00000 3.99876 13.97103 0.03021 18.00000 Natural Population -------------------------------------------------------- Core 3.99876 ( 99.9689% of 4) Valence 13.97103 ( 99.7931% of 14) Natural Minimal Basis 17.96979 ( 99.8322% of 18) Natural Rydberg Basis 0.03021 ( 0.1678% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.05) H 2 1S( 1.05) H 3 1S( 1.05) H 4 1S( 0.61) H 5 1S( 0.61) H 6 1S( 0.61) N 7 [core]2S( 1.61)2p( 4.33) B 8 [core]2S( 0.90)2p( 2.14)3p( 0.01) 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 17.71589 0.28411 2 7 0 0 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99877 ( 99.969% of 4) Valence Lewis 13.71713 ( 97.979% of 14) ================== ============================ Total Lewis 17.71589 ( 98.422% of 18) ----------------------------------------------------- Valence non-Lewis 0.26640 ( 1.480% of 18) Rydberg non-Lewis 0.01770 ( 0.098% of 18) ================== ============================ Total non-Lewis 0.28411 ( 1.578% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92832) BD ( 1) H 1 - B 8 ( 54.19%) 0.7361* H 1 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 0.0000 0.0135 0.0084 ( 45.81%) 0.6769* B 8 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.10%) -0.0005 0.5081 -0.0082 0.0001 0.0000 0.0000 -0.8158 0.0185 -0.2732 -0.0143 0.0000 0.0000 0.0034 -0.0270 -0.0156 2. (1.92832) BD ( 1) H 2 - B 8 ( 54.19%) 0.7361* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 0.0117 -0.0068 0.0084 ( 45.81%) 0.6769* B 8 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.10%) -0.0005 0.5081 -0.0082 0.0001 -0.7065 0.0161 0.4079 -0.0093 -0.2732 -0.0143 -0.0234 0.0029 -0.0017 0.0135 -0.0156 3. (1.92832) BD ( 1) H 3 - B 8 ( 54.19%) 0.7361* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 -0.0117 -0.0068 0.0084 ( 45.81%) 0.6769* B 8 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.10%) -0.0005 0.5081 -0.0082 0.0001 0.7065 -0.0161 0.4079 -0.0093 -0.2732 -0.0143 0.0234 -0.0029 -0.0017 0.0135 -0.0156 4. (1.97779) BD ( 1) H 4 - N 7 ( 28.19%) 0.5309* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0118 0.0000 -0.0300 -0.0057 ( 71.81%) 0.8474* N 7 s( 12.20%)p 7.19( 87.76%)d 0.00( 0.04%) -0.0002 0.3493 0.0044 -0.0016 0.0000 0.0000 0.8162 -0.0071 0.4595 0.0113 0.0000 0.0000 0.0092 -0.0163 -0.0059 5. (1.97779) BD ( 1) H 5 - N 7 ( 28.19%) 0.5309* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0118 -0.0260 -0.0150 0.0057 ( 71.81%) 0.8474* N 7 s( 12.20%)p 7.19( 87.76%)d 0.00( 0.04%) 0.0002 -0.3493 -0.0044 0.0016 0.7069 -0.0062 0.4081 -0.0036 -0.4595 -0.0113 -0.0141 0.0080 0.0046 -0.0082 0.0059 6. (1.97779) BD ( 1) H 6 - N 7 ( 28.19%) 0.5309* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0118 -0.0260 0.0150 -0.0057 ( 71.81%) 0.8474* N 7 s( 12.20%)p 7.19( 87.76%)d 0.00( 0.04%) -0.0002 0.3493 0.0044 -0.0016 0.7069 -0.0062 -0.4081 0.0036 0.4595 0.0113 -0.0141 0.0080 -0.0046 0.0082 -0.0059 7. (1.99882) BD ( 1) N 7 - B 8 ( 81.01%) 0.9000* N 7 s( 63.39%)p 0.58( 36.59%)d 0.00( 0.02%) 0.0000 0.7961 -0.0066 0.0017 0.0000 0.0000 0.0000 0.0000 -0.6049 0.0035 0.0000 0.0000 0.0000 0.0000 0.0156 ( 18.99%) 0.4358* B 8 s( 22.79%)p 3.37( 76.83%)d 0.02( 0.38%) 0.0000 0.4744 0.0531 -0.0006 0.0000 0.0000 0.0000 0.0000 0.8731 0.0771 0.0000 0.0000 0.0000 0.0000 0.0615 8. (1.99933) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99944) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00012) RY*( 1) H 1 s( 96.09%)p 0.04( 3.91%) -0.0026 0.9802 0.0000 0.1870 -0.0645 11. (0.00003) RY*( 2) H 1 s( 0.86%)p99.99( 99.14%) 12. (0.00001) RY*( 3) H 1 s( 3.08%)p31.52( 96.92%) 13. (0.00002) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 14. (0.00012) RY*( 1) H 2 s( 96.09%)p 0.04( 3.91%) -0.0026 0.9802 0.1620 -0.0935 -0.0645 15. (0.00003) RY*( 2) H 2 s( 0.86%)p99.99( 99.14%) 16. (0.00002) RY*( 3) H 2 s( 0.73%)p99.99( 99.27%) 17. (0.00001) RY*( 4) H 2 s( 2.34%)p41.69( 97.66%) 18. (0.00012) RY*( 1) H 3 s( 96.09%)p 0.04( 3.91%) -0.0026 0.9802 -0.1620 -0.0935 -0.0645 19. (0.00003) RY*( 2) H 3 s( 0.86%)p99.99( 99.14%) 20. (0.00002) RY*( 3) H 3 s( 0.73%)p99.99( 99.27%) 21. (0.00001) RY*( 4) H 3 s( 2.34%)p41.69( 97.66%) 22. (0.00112) RY*( 1) H 4 s( 95.23%)p 0.05( 4.77%) -0.0166 0.9757 0.0000 -0.1384 -0.1688 23. (0.00006) RY*( 2) H 4 s( 1.50%)p65.81( 98.50%) 24. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 3.36%)p28.75( 96.64%) 26. (0.00112) RY*( 1) H 5 s( 95.23%)p 0.05( 4.77%) -0.0166 0.9757 0.1199 0.0692 -0.1688 27. (0.00006) RY*( 2) H 5 s( 1.50%)p65.81( 98.50%) 28. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) H 5 s( 3.36%)p28.75( 96.64%) 30. (0.00112) RY*( 1) H 6 s( 95.23%)p 0.05( 4.77%) -0.0166 0.9757 -0.1199 0.0692 -0.1688 31. (0.00006) RY*( 2) H 6 s( 1.50%)p65.81( 98.50%) 32. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 33. (0.00001) RY*( 4) H 6 s( 3.36%)p28.75( 96.64%) 34. (0.00093) RY*( 1) N 7 s( 14.79%)p 5.75( 85.07%)d 0.01( 0.13%) 0.0000 0.0136 0.3595 0.1361 0.0000 0.0000 0.0000 0.0000 0.0099 -0.9223 0.0000 0.0000 0.0000 0.0000 0.0365 35. (0.00069) RY*( 2) N 7 s( 0.00%)p 1.00( 17.28%)d 4.79( 82.72%) 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.4152 0.0000 0.0000 0.0000 0.0000 -0.4194 0.8070 0.0000 0.0000 0.0000 36. (0.00069) RY*( 3) N 7 s( 0.00%)p 1.00( 17.28%)d 4.79( 82.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.4152 0.0000 0.0000 0.0000 0.0000 0.8070 -0.4194 0.0000 37. (0.00008) RY*( 4) N 7 s( 84.85%)p 0.16( 13.30%)d 0.02( 1.85%) 38. (0.00000) RY*( 5) N 7 s( 99.05%)p 0.01( 0.93%)d 0.00( 0.01%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 1.00( 32.24%)d 2.10( 67.76%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 50.53%)d 0.98( 49.47%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 79.07%)d 0.26( 20.93%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 3.70%)d26.01( 96.30%) 43. (0.00000) RY*(10) N 7 s( 1.32%)p 0.54( 0.71%)d74.37( 97.97%) 44. (0.00861) RY*( 1) B 8 s( 16.37%)p 4.94( 80.90%)d 0.17( 2.73%) 0.0000 -0.0195 0.4041 0.0037 0.0000 0.0000 0.0000 0.0000 -0.1045 0.8934 0.0000 0.0000 0.0000 0.0000 0.1653 45. (0.00123) RY*( 2) B 8 s( 0.00%)p 1.00( 77.11%)d 0.30( 22.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0291 0.8777 0.0000 0.0000 0.0000 0.0000 0.4238 -0.2219 0.0000 46. (0.00123) RY*( 3) B 8 s( 0.00%)p 1.00( 77.11%)d 0.30( 22.89%) 0.0000 0.0000 0.0000 0.0000 0.0291 0.8777 0.0000 0.0000 0.0000 0.0000 -0.2219 0.4238 0.0000 0.0000 0.0000 47. (0.00000) RY*( 4) B 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 48. (0.00000) RY*( 5) B 8 s( 82.87%)p 0.21( 17.13%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 4.09%)d23.43( 95.91%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 18.90%)d 4.29( 81.10%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 18.90%)d 4.29( 81.10%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 4.10%)d23.42( 95.90%) 53. (0.00000) RY*(10) B 8 s( 0.50%)p 5.39( 2.69%)d99.99( 96.82%) 54. (0.01311) BD*( 1) H 1 - B 8 ( 45.81%) 0.6769* H 1 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 0.0000 -0.0135 -0.0084 ( 54.19%) -0.7361* B 8 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.10%) 0.0005 -0.5081 0.0082 -0.0001 0.0000 0.0000 0.8158 -0.0185 0.2732 0.0143 0.0000 0.0000 -0.0034 0.0270 0.0156 55. (0.01311) BD*( 1) H 2 - B 8 ( 45.81%) 0.6769* H 2 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 -0.0117 0.0068 -0.0084 ( 54.19%) -0.7361* B 8 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.10%) 0.0005 -0.5081 0.0082 -0.0001 0.7065 -0.0161 -0.4079 0.0093 0.2732 0.0143 0.0234 -0.0029 0.0017 -0.0135 0.0156 56. (0.01311) BD*( 1) H 3 - B 8 ( 45.81%) 0.6769* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 0.0117 0.0068 -0.0084 ( 54.19%) -0.7361* B 8 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.10%) 0.0005 -0.5081 0.0082 -0.0001 -0.7065 0.0161 -0.4079 0.0093 0.2732 0.0143 -0.0234 0.0029 0.0017 -0.0135 0.0156 57. (0.07455) BD*( 1) H 4 - N 7 ( 71.81%) 0.8474* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0118 0.0000 -0.0300 -0.0057 ( 28.19%) -0.5309* N 7 s( 12.20%)p 7.19( 87.76%)d 0.00( 0.04%) -0.0002 0.3493 0.0044 -0.0016 0.0000 0.0000 0.8162 -0.0071 0.4595 0.0113 0.0000 0.0000 0.0092 -0.0163 -0.0059 58. (0.07455) BD*( 1) H 5 - N 7 ( 71.81%) 0.8474* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0118 -0.0260 -0.0150 0.0057 ( 28.19%) -0.5309* N 7 s( 12.20%)p 7.19( 87.76%)d 0.00( 0.04%) 0.0002 -0.3493 -0.0044 0.0016 0.7069 -0.0062 0.4081 -0.0036 -0.4595 -0.0113 -0.0141 0.0080 0.0046 -0.0082 0.0059 59. (0.07455) BD*( 1) H 6 - N 7 ( 71.81%) 0.8474* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0118 -0.0260 0.0150 -0.0057 ( 28.19%) -0.5309* N 7 s( 12.20%)p 7.19( 87.76%)d 0.00( 0.04%) -0.0002 0.3493 0.0044 -0.0016 0.7069 -0.0062 -0.4081 0.0036 0.4595 0.0113 -0.0141 0.0080 -0.0046 0.0082 -0.0059 60. (0.00340) BD*( 1) N 7 - B 8 ( 18.99%) 0.4358* N 7 s( 63.39%)p 0.58( 36.59%)d 0.00( 0.02%) 0.0000 -0.7961 0.0066 -0.0017 0.0000 0.0000 0.0000 0.0000 0.6049 -0.0035 0.0000 0.0000 0.0000 0.0000 -0.0156 ( 81.01%) -0.9000* B 8 s( 22.79%)p 3.37( 76.83%)d 0.02( 0.38%) 0.0000 -0.4744 -0.0531 0.0006 0.0000 0.0000 0.0000 0.0000 -0.8731 -0.0771 0.0000 0.0000 0.0000 0.0000 -0.0615 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 ======================================================================================== 4. BD ( 1) H 4 - N 7 110.7 270.0 -- -- -- 59.8 90.0 9.5 5. BD ( 1) H 5 - N 7 110.7 30.0 -- -- -- 59.8 210.0 9.5 6. BD ( 1) H 6 - N 7 110.7 150.0 -- -- -- 59.8 330.0 9.5 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 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 7.89 0.24 0.039 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 7.89 0.24 0.039 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 7.89 0.24 0.039 4. BD ( 1) H 4 - N 7 / 44. RY*( 1) B 8 2.87 1.02 0.048 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.68 1.29 0.027 4. BD ( 1) H 4 - N 7 / 54. BD*( 1) H 1 - B 8 2.57 0.72 0.039 4. BD ( 1) H 4 - N 7 / 55. BD*( 1) H 2 - B 8 0.78 0.72 0.021 4. BD ( 1) H 4 - N 7 / 56. BD*( 1) H 3 - B 8 0.78 0.72 0.021 4. BD ( 1) H 4 - N 7 / 58. BD*( 1) H 5 - N 7 1.62 0.44 0.024 4. BD ( 1) H 4 - N 7 / 59. BD*( 1) H 6 - N 7 1.62 0.44 0.024 5. BD ( 1) H 5 - N 7 / 44. RY*( 1) B 8 2.87 1.02 0.048 5. BD ( 1) H 5 - N 7 / 46. RY*( 3) B 8 0.51 1.29 0.023 5. BD ( 1) H 5 - N 7 / 54. BD*( 1) H 1 - B 8 0.78 0.72 0.021 5. BD ( 1) H 5 - N 7 / 55. BD*( 1) H 2 - B 8 0.78 0.72 0.021 5. BD ( 1) H 5 - N 7 / 56. BD*( 1) H 3 - B 8 2.57 0.72 0.039 5. BD ( 1) H 5 - N 7 / 57. BD*( 1) H 4 - N 7 1.62 0.44 0.024 5. BD ( 1) H 5 - N 7 / 59. BD*( 1) H 6 - N 7 1.62 0.44 0.024 6. BD ( 1) H 6 - N 7 / 44. RY*( 1) B 8 2.87 1.02 0.048 6. BD ( 1) H 6 - N 7 / 46. RY*( 3) B 8 0.51 1.29 0.023 6. BD ( 1) H 6 - N 7 / 54. BD*( 1) H 1 - B 8 0.78 0.72 0.021 6. BD ( 1) H 6 - N 7 / 55. BD*( 1) H 2 - B 8 2.57 0.72 0.039 6. BD ( 1) H 6 - N 7 / 56. BD*( 1) H 3 - B 8 0.78 0.72 0.021 6. BD ( 1) H 6 - N 7 / 57. BD*( 1) H 4 - N 7 1.62 0.44 0.024 6. BD ( 1) H 6 - N 7 / 58. BD*( 1) H 5 - N 7 1.62 0.44 0.024 7. BD ( 1) N 7 - B 8 / 44. RY*( 1) B 8 0.78 1.36 0.029 8. CR ( 1) N 7 / 44. RY*( 1) B 8 4.26 14.85 0.225 8. CR ( 1) N 7 / 57. BD*( 1) H 4 - N 7 1.49 14.27 0.133 8. CR ( 1) N 7 / 58. BD*( 1) H 5 - N 7 1.49 14.27 0.133 8. CR ( 1) N 7 / 59. BD*( 1) H 6 - N 7 1.49 14.27 0.133 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 1.10 14.68 0.114 9. CR ( 1) B 8 / 34. RY*( 1) N 7 0.82 7.65 0.071 9. CR ( 1) B 8 / 57. BD*( 1) H 4 - N 7 1.03 6.63 0.075 9. CR ( 1) B 8 / 58. BD*( 1) H 5 - N 7 1.03 6.63 0.075 9. CR ( 1) B 8 / 59. BD*( 1) H 6 - N 7 1.03 6.63 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.92832 -0.29623 57(v) 2. BD ( 1) H 2 - B 8 1.92832 -0.29623 59(v) 3. BD ( 1) H 3 - B 8 1.92832 -0.29623 58(v) 4. BD ( 1) H 4 - N 7 1.97779 -0.49436 44(v),54(v),58(g),59(g) 55(v),56(v),45(v) 5. BD ( 1) H 5 - N 7 1.97779 -0.49436 44(v),56(v),57(g),59(g) 54(v),55(v),46(v) 6. BD ( 1) H 6 - N 7 1.97779 -0.49436 44(v),55(v),57(g),58(g) 54(v),56(v),46(v) 7. BD ( 1) N 7 - B 8 1.99882 -0.83823 44(g) 8. CR ( 1) N 7 1.99933 -14.33072 44(v),57(g),58(g),59(g) 60(g) 9. CR ( 1) B 8 1.99944 -6.68576 57(v),58(v),59(v),34(v) 10. RY*( 1) H 1 0.00012 0.89383 11. RY*( 2) H 1 0.00003 2.20198 12. RY*( 3) H 1 0.00001 2.49766 13. RY*( 4) H 1 0.00002 2.20709 14. RY*( 1) H 2 0.00012 0.89383 15. RY*( 2) H 2 0.00003 2.20198 16. RY*( 3) H 2 0.00002 2.27632 17. RY*( 4) H 2 0.00001 2.42844 18. RY*( 1) H 3 0.00012 0.89383 19. RY*( 2) H 3 0.00003 2.20198 20. RY*( 3) H 3 0.00002 2.27632 21. RY*( 4) H 3 0.00001 2.42844 22. RY*( 1) H 4 0.00112 0.80126 23. RY*( 2) H 4 0.00006 2.03158 24. RY*( 3) H 4 0.00003 2.02621 25. RY*( 4) H 4 0.00001 2.34206 26. RY*( 1) H 5 0.00112 0.80126 27. RY*( 2) H 5 0.00006 2.03158 28. RY*( 3) H 5 0.00003 2.02621 29. RY*( 4) H 5 0.00001 2.34206 30. RY*( 1) H 6 0.00112 0.80126 31. RY*( 2) H 6 0.00006 2.03158 32. RY*( 3) H 6 0.00003 2.02621 33. RY*( 4) H 6 0.00001 2.34206 34. RY*( 1) N 7 0.00093 0.96105 35. RY*( 2) N 7 0.00069 1.76060 36. RY*( 3) N 7 0.00069 1.76060 37. RY*( 4) N 7 0.00008 1.30781 38. RY*( 5) N 7 0.00000 3.42854 39. RY*( 6) N 7 0.00000 1.51400 40. RY*( 7) N 7 0.00000 1.24872 41. RY*( 8) N 7 0.00000 1.03942 42. RY*( 9) N 7 0.00000 1.72330 43. RY*( 10) N 7 0.00000 2.30757 44. RY*( 1) B 8 0.00861 0.52401 45. RY*( 2) B 8 0.00123 0.79731 46. RY*( 3) B 8 0.00123 0.79731 47. RY*( 4) B 8 0.00000 3.48923 48. RY*( 5) B 8 0.00000 0.75196 49. RY*( 6) B 8 0.00000 1.51545 50. RY*( 7) B 8 0.00000 1.41550 51. RY*( 8) B 8 0.00000 1.41551 52. RY*( 9) B 8 0.00000 1.51545 53. RY*( 10) B 8 0.00000 1.79959 54. BD*( 1) H 1 - B 8 0.01311 0.22669 55. BD*( 1) H 2 - B 8 0.01311 0.22669 56. BD*( 1) H 3 - B 8 0.01311 0.22669 57. BD*( 1) H 4 - N 7 0.07455 -0.05670 58. BD*( 1) H 5 - N 7 0.07455 -0.05670 59. BD*( 1) H 6 - N 7 0.07455 -0.05670 60. BD*( 1) N 7 - B 8 0.00340 0.34498 ------------------------------- Total Lewis 17.71589 ( 98.4216%) Valence non-Lewis 0.26640 ( 1.4800%) Rydberg non-Lewis 0.01770 ( 0.0984%) ------------------------------- Total unit 1 18.00000 (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 1 0.000000000 -0.055683161 0.026956375 2 1 -0.048223032 0.027841581 0.026956375 3 1 0.048223032 0.027841580 0.026956375 4 1 0.000000000 0.095139639 -0.027435972 5 1 -0.082393345 -0.047569819 -0.027435972 6 1 0.082393344 -0.047569820 -0.027435972 7 7 0.000000000 0.000000000 0.092107631 8 5 0.000000000 0.000000000 -0.090668841 ------------------------------------------------------------------- Cartesian Forces: Max 0.095139639 RMS 0.048989491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098690534 RMS 0.038637058 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05924 0.05924 0.05928 0.05928 Eigenvalues --- 0.11332 0.11332 0.11332 0.11334 0.11334 Eigenvalues --- 0.11334 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32351 RFO step: Lambda=-1.55009658D-01 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05708544 RMS(Int)= 0.00043169 Iteration 2 RMS(Cart)= 0.00053029 RMS(Int)= 0.00004601 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00004601 ClnCor: largest displacement from symmetrization is 2.62D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83447 -0.06162 0.00000 -0.09081 -0.09081 2.74366 R2 2.83447 -0.06162 0.00000 -0.09081 -0.09081 2.74366 R3 2.83447 -0.06162 0.00000 -0.09081 -0.09081 2.74366 R4 2.83463 -0.09869 0.00000 -0.14546 -0.14546 2.68917 R5 2.83463 -0.09869 0.00000 -0.14546 -0.14546 2.68917 R6 2.83463 -0.09869 0.00000 -0.14546 -0.14546 2.68917 R7 2.83506 0.00980 0.00000 0.00810 0.00810 2.84316 A1 1.88803 -0.01137 0.00000 -0.01427 -0.01436 1.87367 A2 1.88803 -0.01137 0.00000 -0.01427 -0.01436 1.87367 A3 1.93273 0.01087 0.00000 0.01365 0.01356 1.94629 A4 1.88803 -0.01137 0.00000 -0.01427 -0.01436 1.87367 A5 1.93273 0.01087 0.00000 0.01365 0.01356 1.94629 A6 1.93273 0.01087 0.00000 0.01365 0.01356 1.94629 A7 1.88843 0.00781 0.00000 0.00981 0.00976 1.89819 A8 1.88843 0.00781 0.00000 0.00981 0.00976 1.89819 A9 1.93235 -0.00748 0.00000 -0.00939 -0.00943 1.92292 A10 1.88843 0.00781 0.00000 0.00981 0.00976 1.89819 A11 1.93235 -0.00748 0.00000 -0.00939 -0.00943 1.92292 A12 1.93235 -0.00748 0.00000 -0.00939 -0.00943 1.92292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.098691 0.000450 NO RMS Force 0.038637 0.000300 NO Maximum Displacement 0.149173 0.001800 NO RMS Displacement 0.057048 0.001200 NO Predicted change in Energy=-5.615676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.362801 -1.344048 2 1 0 1.180220 -0.681400 -1.344048 3 1 0 -1.180220 -0.681400 -1.344048 4 1 0 0.000000 -1.323902 1.183101 5 1 0 1.146533 0.661951 1.183101 6 1 0 -1.146533 0.661951 1.183101 7 7 0 0.000000 0.000000 0.661227 8 5 0 0.000000 0.000000 -0.843309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.360440 0.000000 3 H 2.360440 2.360440 0.000000 4 H 3.688476 2.862204 2.862204 0.000000 5 H 2.862204 2.862204 3.688476 2.293066 0.000000 6 H 2.862204 3.688476 2.862204 2.293066 2.293066 7 N 2.424532 2.424532 2.424532 1.423050 1.423050 8 B 1.451884 1.451884 1.451884 2.420549 2.420549 6 7 8 6 H 0.000000 7 N 1.423050 0.000000 8 B 2.420549 1.504536 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.362801 -1.340115 2 1 0 -1.180220 0.681400 -1.340115 3 1 0 1.180220 0.681400 -1.340115 4 1 0 0.000000 1.323902 1.187034 5 1 0 -1.146533 -0.661951 1.187034 6 1 0 1.146533 -0.661951 1.187034 7 7 0 0.000000 0.000000 0.665160 8 5 0 0.000000 0.000000 -0.839376 --------------------------------------------------------------------- Rotational constants (GHZ): 46.3031260 17.3701810 17.3701810 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.3537940391 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.51D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (A1) (E) (E) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -82.9933637071 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0251 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 1 0.000000000 -0.051882515 0.024600327 2 1 -0.044931576 0.025941258 0.024600327 3 1 0.044931576 0.025941257 0.024600327 4 1 0.000000000 0.097694837 -0.030689521 5 1 -0.084606211 -0.048847418 -0.030689521 6 1 0.084606211 -0.048847419 -0.030689521 7 7 0.000000000 0.000000000 0.108335277 8 5 0.000000000 0.000000000 -0.090067692 ------------------------------------------------------------------- Cartesian Forces: Max 0.108335277 RMS 0.050496708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102142959 RMS 0.038824498 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.15D-02 DEPred=-5.62D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.72636 0.00037 0.00895 0.05787 0.05787 Eigenvalues --- 0.06024 0.06024 0.11332 0.11332 0.11334 Eigenvalues --- 0.11334 0.15067 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.27739 RFO step: Lambda=-7.27235474D-01 EMin=-7.26356382D-01 I= 1 Eig= -7.26D-01 Dot1= 1.46D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.46D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.97D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08283299 RMS(Int)= 0.01464925 Iteration 2 RMS(Cart)= 0.02152856 RMS(Int)= 0.00154854 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00154850 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00154850 ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74366 -0.05718 0.00000 0.22431 0.22431 2.96797 R2 2.74366 -0.05718 0.00000 0.22431 0.22431 2.96797 R3 2.74366 -0.05718 0.00000 0.22431 0.22431 2.96797 R4 2.68917 -0.10214 0.00000 -0.17808 -0.17808 2.51110 R5 2.68917 -0.10214 0.00000 -0.17808 -0.17808 2.51110 R6 2.68917 -0.10214 0.00000 -0.17808 -0.17808 2.51110 R7 2.84316 0.01627 0.00000 0.26361 0.26361 3.10677 A1 1.87367 -0.00976 0.00000 0.08378 0.08028 1.95395 A2 1.87367 -0.00976 0.00000 0.08378 0.08028 1.95395 A3 1.94629 0.00910 0.00000 -0.07813 -0.08127 1.86502 A4 1.87367 -0.00976 0.00000 0.08378 0.08028 1.95395 A5 1.94629 0.00910 0.00000 -0.07813 -0.08127 1.86502 A6 1.94629 0.00910 0.00000 -0.07813 -0.08127 1.86502 A7 1.89819 0.00713 0.00000 -0.02941 -0.02979 1.86840 A8 1.89819 0.00713 0.00000 -0.02941 -0.02979 1.86840 A9 1.92292 -0.00695 0.00000 0.02868 0.02827 1.95118 A10 1.89819 0.00713 0.00000 -0.02941 -0.02979 1.86840 A11 1.92292 -0.00695 0.00000 0.02868 0.02827 1.95118 A12 1.92292 -0.00695 0.00000 0.02868 0.02827 1.95118 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.102143 0.000450 NO RMS Force 0.038824 0.000300 NO Maximum Displacement 0.286929 0.001800 NO RMS Displacement 0.097262 0.001200 NO Predicted change in Energy=-1.453388D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.458321 -1.414091 2 1 0 1.262943 -0.729161 -1.414091 3 1 0 -1.262943 -0.729161 -1.414091 4 1 0 0.000000 -1.271712 1.198419 5 1 0 1.101335 0.635856 1.198419 6 1 0 -1.101335 0.635856 1.198419 7 7 0 0.000000 0.000000 0.813063 8 5 0 0.000000 0.000000 -0.830966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.525886 0.000000 3 H 2.525886 2.525886 0.000000 4 H 3.778663 2.952049 2.952049 0.000000 5 H 2.952049 2.952049 3.778663 2.202670 0.000000 6 H 2.952049 3.778663 2.952049 2.202670 2.202670 7 N 2.662127 2.662127 2.662127 1.328816 1.328816 8 B 1.570584 1.570584 1.570584 2.394923 2.394923 6 7 8 6 H 0.000000 7 N 1.328816 0.000000 8 B 2.394923 1.644030 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.458321 -1.463513 2 1 0 -1.262943 0.729161 -1.463513 3 1 0 1.262943 0.729161 -1.463513 4 1 0 0.000000 1.271712 1.148997 5 1 0 -1.101335 -0.635856 1.148997 6 1 0 1.101335 -0.635856 1.148997 7 7 0 0.000000 0.000000 0.763641 8 5 0 0.000000 0.000000 -0.880388 --------------------------------------------------------------------- Rotational constants (GHZ): 44.6457843 15.3955720 15.3955720 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.0162220129 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 2.11D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (A1) (E) (E) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -82.9968986015 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0277 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 1 0.000000000 -0.060485194 0.033343077 2 1 -0.052381715 0.030242597 0.033343077 3 1 0.052381715 0.030242597 0.033343077 4 1 0.000000000 0.103374643 -0.020518457 5 1 -0.089525067 -0.051687321 -0.020518457 6 1 0.089525067 -0.051687322 -0.020518457 7 7 0.000000000 0.000000000 0.035835445 8 5 0.000000000 0.000000000 -0.074309307 ------------------------------------------------------------------- Cartesian Forces: Max 0.103374643 RMS 0.047626447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104882650 RMS 0.042154951 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00895 0.05595 0.05738 0.05738 Eigenvalues --- 0.06611 0.06611 0.11332 0.11332 0.11334 Eigenvalues --- 0.11334 0.15291 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16348 0.33653 RFO step: Lambda=-2.09395316D-01 EMin= 2.96753050D-04 Quartic linear search produced a step of -0.34027. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.09692792 RMS(Int)= 0.00747584 Iteration 2 RMS(Cart)= 0.00802865 RMS(Int)= 0.00013309 Iteration 3 RMS(Cart)= 0.00001741 RMS(Int)= 0.00013237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013237 ClnCor: largest displacement from symmetrization is 3.08D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96797 -0.06854 -0.07633 -0.14359 -0.21992 2.74805 R2 2.96797 -0.06854 -0.07633 -0.14359 -0.21992 2.74805 R3 2.96797 -0.06854 -0.07633 -0.14359 -0.21992 2.74805 R4 2.51110 -0.10488 0.06059 -0.24973 -0.18914 2.32196 R5 2.51110 -0.10488 0.06059 -0.24973 -0.18914 2.32196 R6 2.51110 -0.10488 0.06059 -0.24973 -0.18914 2.32196 R7 3.10677 -0.02572 -0.08970 0.03252 -0.05717 3.04959 A1 1.95395 -0.01291 -0.02732 -0.02084 -0.04838 1.90558 A2 1.95395 -0.01291 -0.02732 -0.02084 -0.04838 1.90558 A3 1.86502 0.01438 0.02765 0.02321 0.05064 1.91566 A4 1.95395 -0.01291 -0.02732 -0.02084 -0.04838 1.90558 A5 1.86502 0.01438 0.02765 0.02321 0.05064 1.91566 A6 1.86502 0.01438 0.02765 0.02321 0.05064 1.91566 A7 1.86840 0.01258 0.01014 0.01709 0.02705 1.89545 A8 1.86840 0.01258 0.01014 0.01709 0.02705 1.89545 A9 1.95118 -0.01163 -0.00962 -0.01580 -0.02560 1.92558 A10 1.86840 0.01258 0.01014 0.01709 0.02705 1.89545 A11 1.95118 -0.01163 -0.00962 -0.01580 -0.02560 1.92558 A12 1.95118 -0.01163 -0.00962 -0.01580 -0.02560 1.92558 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.104883 0.000450 NO RMS Force 0.042155 0.000300 NO Maximum Displacement 0.217945 0.001800 NO RMS Displacement 0.101508 0.001200 NO Predicted change in Energy=-1.076000D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.363641 -1.361513 2 1 0 1.180947 -0.681820 -1.361513 3 1 0 -1.180947 -0.681820 -1.361513 4 1 0 0.000000 -1.156381 1.172837 5 1 0 1.001455 0.578190 1.172837 6 1 0 -1.001455 0.578190 1.172837 7 7 0 0.000000 0.000000 0.757441 8 5 0 0.000000 0.000000 -0.856335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.361895 0.000000 3 H 2.361895 2.361895 0.000000 4 H 3.573995 2.835979 2.835979 0.000000 5 H 2.835979 2.835979 3.573995 2.002911 0.000000 6 H 2.835979 3.573995 2.835979 2.002911 2.002911 7 N 2.519818 2.519818 2.519818 1.228728 1.228728 8 B 1.454208 1.454208 1.454208 2.335542 2.335542 6 7 8 6 H 0.000000 7 N 1.228728 0.000000 8 B 2.335542 1.613776 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.363641 -1.386757 2 1 0 -1.180947 0.681820 -1.386757 3 1 0 1.180947 0.681820 -1.386757 4 1 0 0.000000 1.156381 1.147594 5 1 0 -1.001455 -0.578190 1.147594 6 1 0 1.001455 -0.578190 1.147594 7 7 0 0.000000 0.000000 0.732197 8 5 0 0.000000 0.000000 -0.881579 --------------------------------------------------------------------- Rotational constants (GHZ): 52.2882927 16.4665039 16.4665039 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8167065430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.76D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.1024227953 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0242 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 1 0.000000000 -0.053193935 0.027312954 2 1 -0.046067299 0.026596968 0.027312954 3 1 0.046067299 0.026596967 0.027312954 4 1 0.000000000 0.090175192 -0.025149143 5 1 -0.078094007 -0.045087596 -0.025149143 6 1 0.078094007 -0.045087596 -0.025149143 7 7 0.000000000 0.000000000 0.065035045 8 5 0.000000000 0.000000000 -0.071526479 ------------------------------------------------------------------- Cartesian Forces: Max 0.090175192 RMS 0.043952865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093367931 RMS 0.036725731 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.06D-01 DEPred=-1.08D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 8.4853D-01 1.5720D+00 Trust test= 9.81D-01 RLast= 5.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.048 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11357114 RMS(Int)= 0.10197864 Iteration 2 RMS(Cart)= 0.09046135 RMS(Int)= 0.01505236 Iteration 3 RMS(Cart)= 0.01431918 RMS(Int)= 0.00340404 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00340404 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00340404 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74805 -0.05937 -0.43984 0.00000 -0.43984 2.30822 R2 2.74805 -0.05937 -0.43984 0.00000 -0.43984 2.30822 R3 2.74805 -0.05937 -0.43984 0.00000 -0.43984 2.30822 R4 2.32196 -0.09337 -0.37828 0.00000 -0.37828 1.94368 R5 2.32196 -0.09337 -0.37828 0.00000 -0.37828 1.94368 R6 2.32196 -0.09337 -0.37828 0.00000 -0.37828 1.94368 R7 3.04959 -0.01041 -0.11434 0.00000 -0.11434 2.93525 A1 1.90558 -0.00791 -0.09675 0.00000 -0.10317 1.80241 A2 1.90558 -0.00791 -0.09675 0.00000 -0.10317 1.80241 A3 1.91566 0.00783 0.10128 0.00000 0.09368 2.00934 A4 1.90558 -0.00791 -0.09675 0.00000 -0.10317 1.80241 A5 1.91566 0.00783 0.10128 0.00000 0.09368 2.00934 A6 1.91566 0.00783 0.10128 0.00000 0.09368 2.00934 A7 1.89545 0.00980 0.05410 0.00000 0.05187 1.94732 A8 1.89545 0.00980 0.05410 0.00000 0.05187 1.94732 A9 1.92558 -0.00950 -0.05120 0.00000 -0.05324 1.87234 A10 1.89545 0.00980 0.05410 0.00000 0.05187 1.94732 A11 1.92558 -0.00950 -0.05120 0.00000 -0.05324 1.87234 A12 1.92558 -0.00950 -0.05120 0.00000 -0.05324 1.87234 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.093368 0.000450 NO RMS Force 0.036726 0.000300 NO Maximum Displacement 0.425490 0.001800 NO RMS Displacement 0.205218 0.001200 NO Predicted change in Energy=-1.621316D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.166341 -1.250258 2 1 0 1.010081 -0.583171 -1.250258 3 1 0 -1.010081 -0.583171 -1.250258 4 1 0 0.000000 -0.931221 1.102522 5 1 0 0.806461 0.465611 1.102522 6 1 0 -0.806461 0.465611 1.102522 7 7 0 0.000000 0.000000 0.665778 8 5 0 0.000000 0.000000 -0.887490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.020162 0.000000 3 H 2.020162 2.020162 0.000000 4 H 3.152038 2.583985 2.583985 0.000000 5 H 2.583985 2.583985 3.152038 1.612922 0.000000 6 H 2.583985 3.152038 2.583985 1.612922 1.612922 7 N 2.243111 2.243111 2.243111 1.028551 1.028551 8 B 1.221455 1.221455 1.221455 2.197117 2.197117 6 7 8 6 H 0.000000 7 N 1.028551 0.000000 8 B 2.197117 1.553269 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.166341 -1.238024 2 1 0 -1.010081 0.583171 -1.238024 3 1 0 1.010081 0.583171 -1.238024 4 1 0 0.000000 0.931221 1.114756 5 1 0 -0.806461 -0.465611 1.114756 6 1 0 0.806461 -0.465611 1.114756 7 7 0 0.000000 0.000000 0.678012 8 5 0 0.000000 0.000000 -0.875256 --------------------------------------------------------------------- Rotational constants (GHZ): 75.0392210 18.9839521 18.9839521 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2962074519 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.03D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2200055061 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 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 1 0.000000000 -0.002923359 0.003129810 2 1 -0.002531703 0.001461679 0.003129810 3 1 0.002531703 0.001461679 0.003129810 4 1 0.000000000 0.000415017 -0.008549201 5 1 -0.000359415 -0.000207509 -0.008549201 6 1 0.000359415 -0.000207509 -0.008549201 7 7 0.000000000 0.000000000 0.053072547 8 5 0.000000000 0.000000000 -0.036814376 ------------------------------------------------------------------- Cartesian Forces: Max 0.053072547 RMS 0.013611885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027424945 RMS 0.006410500 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00895 0.05162 0.05162 0.06537 Eigenvalues --- 0.06537 0.11332 0.11332 0.11334 0.11334 Eigenvalues --- 0.14351 0.15918 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17770 0.30082 RFO step: Lambda=-1.86610436D-02 EMin= 7.75401759D-04 Quartic linear search produced a step of 0.00988. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.08362172 RMS(Int)= 0.05566672 Iteration 2 RMS(Cart)= 0.06300890 RMS(Int)= 0.00702669 Iteration 3 RMS(Cart)= 0.00823029 RMS(Int)= 0.00378581 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00378581 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00378581 ClnCor: largest displacement from symmetrization is 4.05D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30822 -0.00372 -0.00434 0.24414 0.23979 2.54801 R2 2.30822 -0.00372 -0.00434 0.24414 0.23979 2.54801 R3 2.30822 -0.00372 -0.00434 0.24414 0.23979 2.54801 R4 1.94368 -0.00401 -0.00374 -0.27471 -0.27844 1.66524 R5 1.94368 -0.00401 -0.00374 -0.27471 -0.27844 1.66524 R6 1.94368 -0.00401 -0.00374 -0.27471 -0.27844 1.66524 R7 2.93525 0.02742 -0.00113 0.43242 0.43130 3.36655 A1 1.80241 0.00725 -0.00102 0.15533 0.14578 1.94819 A2 1.80241 0.00725 -0.00102 0.15533 0.14578 1.94819 A3 2.00934 -0.00612 0.00093 -0.13109 -0.13795 1.87139 A4 1.80241 0.00725 -0.00102 0.15533 0.14578 1.94819 A5 2.00934 -0.00612 0.00093 -0.13109 -0.13795 1.87139 A6 2.00934 -0.00612 0.00093 -0.13109 -0.13795 1.87139 A7 1.94732 0.00244 0.00051 -0.02425 -0.02415 1.92317 A8 1.94732 0.00244 0.00051 -0.02425 -0.02415 1.92317 A9 1.87234 -0.00266 -0.00053 0.02651 0.02558 1.89792 A10 1.94732 0.00244 0.00051 -0.02425 -0.02415 1.92317 A11 1.87234 -0.00266 -0.00053 0.02651 0.02558 1.89792 A12 1.87234 -0.00266 -0.00053 0.02651 0.02558 1.89792 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.027425 0.000450 NO RMS Force 0.006411 0.000300 NO Maximum Displacement 0.390201 0.001800 NO RMS Displacement 0.129812 0.001200 NO Predicted change in Energy=-1.592408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.276844 -1.342492 2 1 0 1.105780 -0.638422 -1.342492 3 1 0 -1.105780 -0.638422 -1.342492 4 1 0 0.000000 -0.841695 1.133176 5 1 0 0.728929 0.420847 1.133176 6 1 0 -0.728929 0.420847 1.133176 7 7 0 0.000000 0.000000 0.872264 8 5 0 0.000000 0.000000 -0.909237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.211559 0.000000 3 H 2.211559 2.211559 0.000000 4 H 3.258396 2.719008 2.719008 0.000000 5 H 2.719008 2.719008 3.258396 1.457858 0.000000 6 H 2.719008 3.258396 2.719008 1.457858 1.457858 7 N 2.556458 2.556458 2.556458 0.881207 0.881207 8 B 1.348348 1.348348 1.348348 2.209050 2.209050 6 7 8 6 H 0.000000 7 N 0.881207 0.000000 8 B 2.209050 1.781500 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.276844 -1.394254 2 1 0 -1.105780 0.638422 -1.394254 3 1 0 1.105780 0.638422 -1.394254 4 1 0 0.000000 0.841695 1.081415 5 1 0 -0.728929 -0.420847 1.081415 6 1 0 0.728929 -0.420847 1.081415 7 7 0 0.000000 0.000000 0.820502 8 5 0 0.000000 0.000000 -0.960998 --------------------------------------------------------------------- Rotational constants (GHZ): 71.4695847 15.5294045 15.5294045 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2960505251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.62D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.1392864277 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0046 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 1 0.000000000 -0.039482278 0.022834099 2 1 -0.034192656 0.019741139 0.022834099 3 1 0.034192656 0.019741139 0.022834099 4 1 -0.000000001 -0.173855375 0.052820205 5 1 0.150563172 0.086927687 0.052820205 6 1 -0.150563171 0.086927688 0.052820205 7 7 0.000000000 0.000000000 -0.183412846 8 5 0.000000000 0.000000000 -0.043550067 ------------------------------------------------------------------- Cartesian Forces: Max 0.183412846 RMS 0.076600864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181699247 RMS 0.061664911 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 8.07D-02 DEPred=-1.59D-02 R=-5.07D+00 Trust test=-5.07D+00 RLast= 8.46D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89563. Iteration 1 RMS(Cart)= 0.08691945 RMS(Int)= 0.03830012 Iteration 2 RMS(Cart)= 0.04651076 RMS(Int)= 0.00036430 Iteration 3 RMS(Cart)= 0.00007100 RMS(Int)= 0.00035773 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035773 ClnCor: largest displacement from symmetrization is 7.00D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54801 -0.04473 -0.21477 0.00000 -0.21477 2.33324 R2 2.54801 -0.04473 -0.21477 0.00000 -0.21477 2.33324 R3 2.54801 -0.04473 -0.21477 0.00000 -0.21477 2.33324 R4 1.66524 0.18170 0.24938 0.00000 0.24938 1.91462 R5 1.66524 0.18170 0.24938 0.00000 0.24938 1.91462 R6 1.66524 0.18170 0.24938 0.00000 0.24938 1.91462 R7 3.36655 -0.02495 -0.38628 0.00000 -0.38628 2.98026 A1 1.94819 0.00085 -0.13057 0.00000 -0.12986 1.81833 A2 1.94819 0.00085 -0.13057 0.00000 -0.12986 1.81833 A3 1.87139 -0.00093 0.12355 0.00000 0.12438 1.99577 A4 1.94819 0.00085 -0.13057 0.00000 -0.12986 1.81833 A5 1.87139 -0.00093 0.12355 0.00000 0.12438 1.99577 A6 1.87139 -0.00093 0.12355 0.00000 0.12438 1.99577 A7 1.92317 0.01138 0.02163 0.00000 0.02167 1.94484 A8 1.92317 0.01138 0.02163 0.00000 0.02167 1.94484 A9 1.89792 -0.01170 -0.02291 0.00000 -0.02288 1.87505 A10 1.92317 0.01138 0.02163 0.00000 0.02167 1.94484 A11 1.89792 -0.01170 -0.02291 0.00000 -0.02288 1.87505 A12 1.89792 -0.01170 -0.02291 0.00000 -0.02288 1.87505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.181699 0.000450 NO RMS Force 0.061665 0.000300 NO Maximum Displacement 0.349173 0.001800 NO RMS Displacement 0.116663 0.001200 NO Predicted change in Energy=-8.909337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.177991 -1.259487 2 1 0 1.020170 -0.588995 -1.259487 3 1 0 -1.020170 -0.588995 -1.259487 4 1 0 0.000000 -0.923052 1.105217 5 1 0 0.799386 0.461526 1.105217 6 1 0 -0.799386 0.461526 1.105217 7 7 0 0.000000 0.000000 0.687489 8 5 0 0.000000 0.000000 -0.889599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.040340 0.000000 3 H 2.040340 2.040340 0.000000 4 H 3.163259 2.596953 2.596953 0.000000 5 H 2.596953 2.596953 3.163259 1.598773 0.000000 6 H 2.596953 3.163259 2.596953 1.598773 1.598773 7 N 2.275605 2.275605 2.275605 1.013174 1.013174 8 B 1.234698 1.234698 1.234698 2.198025 2.198025 6 7 8 6 H 0.000000 7 N 1.013174 0.000000 8 B 2.198025 1.577088 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.177991 -1.254022 2 1 0 -1.020170 0.588995 -1.254022 3 1 0 1.020170 0.588995 -1.254022 4 1 0 0.000000 0.923052 1.110682 5 1 0 -0.799386 -0.461526 1.110682 6 1 0 0.799386 -0.461526 1.110682 7 7 0 0.000000 0.000000 0.692955 8 5 0 0.000000 0.000000 -0.884133 --------------------------------------------------------------------- Rotational constants (GHZ): 74.6317199 18.5846876 18.5846876 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1311764318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Lowest energy guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (E) (E) (A1) (A1) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (?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) (?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=2591669. 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. DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 13406934 trying DSYEV. SCF Done: E(RB3LYP) = -83.2208959577 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0099 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 1 0.000000000 -0.007923352 0.005618758 2 1 -0.006861824 0.003961676 0.005618758 3 1 0.006861824 0.003961676 0.005618758 4 1 0.000000000 -0.010118287 -0.002959698 5 1 0.008762694 0.005059144 -0.002959698 6 1 -0.008762694 0.005059144 -0.002959698 7 7 0.000000000 0.000000000 0.027192493 8 5 0.000000000 0.000000000 -0.035169674 ------------------------------------------------------------------- Cartesian Forces: Max 0.035169674 RMS 0.010393921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018313399 RMS 0.006219385 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01950 0.05294 0.05294 0.06510 Eigenvalues --- 0.06510 0.11332 0.11332 0.11334 0.11334 Eigenvalues --- 0.12574 0.15502 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24626 0.37842 RFO step: Lambda=-2.08611901D-02 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.04330. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.05406993 RMS(Int)= 0.00569949 Iteration 2 RMS(Cart)= 0.00568058 RMS(Int)= 0.00178476 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00178472 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00178472 ClnCor: largest displacement from symmetrization is 8.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33324 -0.00924 -0.00108 -0.14298 -0.14406 2.18918 R2 2.33324 -0.00924 -0.00108 -0.14298 -0.14406 2.18918 R3 2.33324 -0.00924 -0.00108 -0.14298 -0.14406 2.18918 R4 1.91462 0.00800 0.00126 -0.00340 -0.00215 1.91248 R5 1.91462 0.00800 0.00126 -0.00340 -0.00215 1.91248 R6 1.91462 0.00800 0.00126 -0.00340 -0.00215 1.91248 R7 2.98026 0.01831 -0.00195 0.22533 0.22338 3.20364 A1 1.81833 0.00650 -0.00069 0.10073 0.09661 1.91495 A2 1.81833 0.00650 -0.00069 0.10073 0.09661 1.91495 A3 1.99577 -0.00559 0.00059 -0.08666 -0.08947 1.90630 A4 1.81833 0.00650 -0.00069 0.10073 0.09661 1.91495 A5 1.99577 -0.00559 0.00059 -0.08666 -0.08947 1.90630 A6 1.99577 -0.00559 0.00059 -0.08666 -0.08947 1.90630 A7 1.94484 0.00347 0.00011 0.04774 0.04585 1.99069 A8 1.94484 0.00347 0.00011 0.04774 0.04585 1.99069 A9 1.87505 -0.00377 -0.00012 -0.05183 -0.05352 1.82152 A10 1.94484 0.00347 0.00011 0.04774 0.04585 1.99069 A11 1.87505 -0.00377 -0.00012 -0.05183 -0.05352 1.82152 A12 1.87505 -0.00377 -0.00012 -0.05183 -0.05352 1.82152 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.018313 0.000450 NO RMS Force 0.006219 0.000300 NO Maximum Displacement 0.113145 0.001800 NO RMS Displacement 0.054232 0.001200 NO Predicted change in Energy=-1.058130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.122241 -1.235357 2 1 0 0.971890 -0.561121 -1.235357 3 1 0 -0.971890 -0.561121 -1.235357 4 1 0 0.000000 -0.955611 1.080573 5 1 0 0.827584 0.477806 1.080573 6 1 0 -0.827584 0.477806 1.080573 7 7 0 0.000000 0.000000 0.747363 8 5 0 0.000000 0.000000 -0.947932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.943779 0.000000 3 H 1.943779 1.943779 0.000000 4 H 3.111430 2.542385 2.542385 0.000000 5 H 2.542385 2.542385 3.111430 1.655167 0.000000 6 H 2.542385 3.111430 2.542385 1.655167 1.655167 7 N 2.278289 2.278289 2.278289 1.012038 1.012038 8 B 1.158464 1.158464 1.158464 2.242325 2.242325 6 7 8 6 H 0.000000 7 N 1.012038 0.000000 8 B 2.242325 1.695295 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.122241 -1.236886 2 1 0 -0.971890 0.561121 -1.236886 3 1 0 0.971890 0.561121 -1.236886 4 1 0 0.000000 0.955611 1.079043 5 1 0 -0.827584 -0.477806 1.079043 6 1 0 0.827584 -0.477806 1.079043 7 7 0 0.000000 0.000000 0.745834 8 5 0 0.000000 0.000000 -0.949461 --------------------------------------------------------------------- Rotational constants (GHZ): 76.9355967 17.3450312 17.3450312 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7100021361 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 9.73D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2208018439 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0084 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 1 0.000000000 0.024329259 -0.005842558 2 1 0.021069757 -0.012164630 -0.005842558 3 1 -0.021069757 -0.012164630 -0.005842558 4 1 0.000000000 -0.002684786 0.004034596 5 1 0.002325093 0.001342393 0.004034596 6 1 -0.002325093 0.001342393 0.004034596 7 7 0.000000000 0.000000000 -0.014517148 8 5 0.000000000 0.000000000 0.019941034 ------------------------------------------------------------------- Cartesian Forces: Max 0.024329259 RMS 0.010321893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025018126 RMS 0.008402753 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 DE= 9.41D-05 DEPred=-1.06D-02 R=-8.89D-03 Trust test=-8.89D-03 RLast= 4.23D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50256. Iteration 1 RMS(Cart)= 0.02748723 RMS(Int)= 0.00094001 Iteration 2 RMS(Cart)= 0.00072793 RMS(Int)= 0.00047844 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00047843 ClnCor: largest displacement from symmetrization is 6.39D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18918 0.02502 0.07240 0.00000 0.07240 2.26158 R2 2.18918 0.02502 0.07240 0.00000 0.07240 2.26158 R3 2.18918 0.02502 0.07240 0.00000 0.07240 2.26158 R4 1.91248 0.00386 0.00108 0.00000 0.00108 1.91355 R5 1.91248 0.00386 0.00108 0.00000 0.00108 1.91355 R6 1.91248 0.00386 0.00108 0.00000 0.00108 1.91355 R7 3.20364 -0.00241 -0.11226 0.00000 -0.11226 3.09138 A1 1.91495 -0.00280 -0.04855 0.00000 -0.04767 1.86727 A2 1.91495 -0.00280 -0.04855 0.00000 -0.04767 1.86727 A3 1.90630 0.00282 0.04496 0.00000 0.04592 1.95222 A4 1.91495 -0.00280 -0.04855 0.00000 -0.04767 1.86727 A5 1.90630 0.00282 0.04496 0.00000 0.04592 1.95222 A6 1.90630 0.00282 0.04496 0.00000 0.04592 1.95222 A7 1.99069 0.00040 -0.02304 0.00000 -0.02254 1.96815 A8 1.99069 0.00040 -0.02304 0.00000 -0.02254 1.96815 A9 1.82152 -0.00051 0.02690 0.00000 0.02733 1.84886 A10 1.99069 0.00040 -0.02304 0.00000 -0.02254 1.96815 A11 1.82152 -0.00051 0.02690 0.00000 0.02733 1.84886 A12 1.82152 -0.00051 0.02690 0.00000 0.02733 1.84886 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.025018 0.000450 NO RMS Force 0.008403 0.000300 NO Maximum Displacement 0.058005 0.001800 NO RMS Displacement 0.027499 0.001200 NO Predicted change in Energy=-3.147150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.150807 -1.247726 2 1 0 0.996628 -0.575404 -1.247726 3 1 0 -0.996628 -0.575404 -1.247726 4 1 0 0.000000 -0.939838 1.093603 5 1 0 0.813924 0.469919 1.093603 6 1 0 -0.813924 0.469919 1.093603 7 7 0 0.000000 0.000000 0.716668 8 5 0 0.000000 0.000000 -0.919221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.993257 0.000000 3 H 1.993257 1.993257 0.000000 4 H 3.138889 2.570584 2.570584 0.000000 5 H 2.570584 2.570584 3.138889 1.627848 0.000000 6 H 2.570584 3.138889 2.570584 1.627848 1.627848 7 N 2.276664 2.276664 2.276664 1.012609 1.012609 8 B 1.196776 1.196776 1.196776 2.221432 2.221432 6 7 8 6 H 0.000000 7 N 1.012609 0.000000 8 B 2.221432 1.635889 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.150807 -1.245404 2 1 0 -0.996628 0.575404 -1.245404 3 1 0 0.996628 0.575404 -1.245404 4 1 0 0.000000 0.939838 1.095925 5 1 0 -0.813924 -0.469919 1.095925 6 1 0 0.813924 -0.469919 1.095925 7 7 0 0.000000 0.000000 0.718990 8 5 0 0.000000 0.000000 -0.916899 --------------------------------------------------------------------- Rotational constants (GHZ): 75.7146240 17.9560753 17.9560753 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8956347698 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.04D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Lowest energy guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (E) (E) (A1) (A1) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (?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) (?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=2591669. 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. DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 13406934 trying DSYEV. DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 13406934 trying DSYEV. SCF Done: E(RB3LYP) = -83.2240025318 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 1 0.000000000 0.006424459 -0.000028349 2 1 0.005563745 -0.003212230 -0.000028349 3 1 -0.005563745 -0.003212229 -0.000028349 4 1 0.000000000 -0.006093489 0.000654288 5 1 0.005277116 0.003046744 0.000654288 6 1 -0.005277116 0.003046744 0.000654288 7 7 0.000000000 0.000000000 0.003540303 8 5 0.000000000 0.000000000 -0.005418122 ------------------------------------------------------------------- Cartesian Forces: Max 0.006424459 RMS 0.003405812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006185475 RMS 0.003218379 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 ITU= 0 -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05727 0.05727 0.06772 0.06772 Eigenvalues --- 0.09294 0.11332 0.11332 0.11334 0.11334 Eigenvalues --- 0.14707 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19938 0.24385 0.37192 RFO step: Lambda=-1.78224477D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.02077612 RMS(Int)= 0.00042762 Iteration 2 RMS(Cart)= 0.00055657 RMS(Int)= 0.00016409 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016409 ClnCor: largest displacement from symmetrization is 3.15D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26158 0.00619 0.00000 0.03496 0.03497 2.29655 R2 2.26158 0.00619 0.00000 0.03496 0.03497 2.29655 R3 2.26158 0.00619 0.00000 0.03496 0.03497 2.29655 R4 1.91355 0.00590 0.00000 0.02330 0.02330 1.93685 R5 1.91355 0.00590 0.00000 0.02330 0.02330 1.93685 R6 1.91355 0.00590 0.00000 0.02330 0.02330 1.93685 R7 3.09138 0.00550 -0.00001 0.05034 0.05033 3.14171 A1 1.86727 0.00158 0.00000 0.02497 0.02472 1.89199 A2 1.86727 0.00158 0.00000 0.02497 0.02472 1.89199 A3 1.95222 -0.00146 0.00000 -0.02304 -0.02329 1.92893 A4 1.86727 0.00158 0.00000 0.02497 0.02472 1.89199 A5 1.95222 -0.00146 0.00000 -0.02304 -0.02329 1.92893 A6 1.95222 -0.00146 0.00000 -0.02304 -0.02329 1.92893 A7 1.96815 0.00194 0.00000 0.01636 0.01608 1.98424 A8 1.96815 0.00194 0.00000 0.01636 0.01608 1.98424 A9 1.84886 -0.00226 0.00000 -0.01905 -0.01927 1.82959 A10 1.96815 0.00194 0.00000 0.01636 0.01608 1.98424 A11 1.84886 -0.00226 0.00000 -0.01905 -0.01927 1.82959 A12 1.84886 -0.00226 0.00000 -0.01905 -0.01927 1.82959 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006185 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.045360 0.001800 NO RMS Displacement 0.020827 0.001200 NO Predicted change in Energy=-9.033923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.174811 -1.243481 2 1 0 1.017416 -0.587405 -1.243481 3 1 0 -1.017416 -0.587405 -1.243481 4 1 0 0.000000 -0.959911 1.089315 5 1 0 0.831307 0.479956 1.089315 6 1 0 -0.831307 0.479956 1.089315 7 7 0 0.000000 0.000000 0.730051 8 5 0 0.000000 0.000000 -0.932473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.034832 0.000000 3 H 2.034832 2.034832 0.000000 4 H 3.162116 2.572126 2.572126 0.000000 5 H 2.572126 2.572126 3.162116 1.662615 0.000000 6 H 2.572126 3.162116 2.572126 1.662615 1.662615 7 N 2.296739 2.296739 2.296739 1.024939 1.024939 8 B 1.215280 1.215280 1.215280 2.238092 2.238092 6 7 8 6 H 0.000000 7 N 1.024939 0.000000 8 B 2.238092 1.662524 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.174811 -1.242675 2 1 0 -1.017416 0.587405 -1.242675 3 1 0 1.017416 0.587405 -1.242675 4 1 0 0.000000 0.959911 1.090121 5 1 0 -0.831307 -0.479956 1.090121 6 1 0 0.831307 -0.479956 1.090121 7 7 0 0.000000 0.000000 0.730857 8 5 0 0.000000 0.000000 -0.931667 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6238196 17.5663467 17.5663467 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3708571372 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.11D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2245103933 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0109 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 1 0.000000000 -0.002109594 0.000798574 2 1 -0.001826962 0.001054797 0.000798574 3 1 0.001826962 0.001054797 0.000798574 4 1 0.000000000 0.005769603 -0.000803592 5 1 -0.004996623 -0.002884802 -0.000803592 6 1 0.004996623 -0.002884802 -0.000803592 7 7 0.000000000 0.000000000 0.003200705 8 5 0.000000000 0.000000000 -0.003185652 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769603 RMS 0.002393215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005685224 RMS 0.002086877 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 10 DE= -5.08D-04 DEPred=-9.03D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.5676D-01 3.4442D-01 Trust test= 5.62D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05963 0.05963 0.06960 0.06960 Eigenvalues --- 0.08594 0.11332 0.11332 0.11334 0.11334 Eigenvalues --- 0.15235 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22545 0.25122 0.43258 RFO step: Lambda=-1.10502946D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.29986. Iteration 1 RMS(Cart)= 0.00607894 RMS(Int)= 0.00005199 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00004374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004374 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29655 -0.00224 -0.01049 0.00064 -0.00984 2.28670 R2 2.29655 -0.00224 -0.01049 0.00064 -0.00984 2.28670 R3 2.29655 -0.00224 -0.01049 0.00064 -0.00984 2.28670 R4 1.93685 -0.00569 -0.00699 -0.00585 -0.01284 1.92401 R5 1.93685 -0.00569 -0.00699 -0.00585 -0.01284 1.92401 R6 1.93685 -0.00569 -0.00699 -0.00585 -0.01284 1.92401 R7 3.14171 0.00079 -0.01509 0.01617 0.00108 3.14279 A1 1.89199 -0.00123 -0.00741 0.00137 -0.00598 1.88601 A2 1.89199 -0.00123 -0.00741 0.00137 -0.00598 1.88601 A3 1.92893 0.00118 0.00698 -0.00132 0.00573 1.93465 A4 1.89199 -0.00123 -0.00741 0.00137 -0.00598 1.88601 A5 1.92893 0.00118 0.00698 -0.00132 0.00573 1.93465 A6 1.92893 0.00118 0.00698 -0.00132 0.00573 1.93465 A7 1.98424 0.00026 -0.00482 0.00725 0.00251 1.98674 A8 1.98424 0.00026 -0.00482 0.00725 0.00251 1.98674 A9 1.82959 -0.00032 0.00578 -0.00895 -0.00311 1.82648 A10 1.98424 0.00026 -0.00482 0.00725 0.00251 1.98674 A11 1.82959 -0.00032 0.00578 -0.00895 -0.00311 1.82648 A12 1.82959 -0.00032 0.00578 -0.00895 -0.00311 1.82648 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.005685 0.000450 NO RMS Force 0.002087 0.000300 NO Maximum Displacement 0.015919 0.001800 NO RMS Displacement 0.006080 0.001200 NO Predicted change in Energy=-1.649962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170732 -1.241813 2 1 0 1.013884 -0.585366 -1.241813 3 1 0 -1.013884 -0.585366 -1.241813 4 1 0 0.000000 -0.951487 1.089658 5 1 0 0.824012 0.475744 1.089658 6 1 0 -0.824012 0.475744 1.089658 7 7 0 0.000000 0.000000 0.727319 8 5 0 0.000000 0.000000 -0.935774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027768 0.000000 3 H 2.027768 2.027768 0.000000 4 H 3.152709 2.568611 2.568611 0.000000 5 H 2.568611 2.568611 3.152709 1.648024 0.000000 6 H 2.568611 3.152709 2.568611 1.648024 1.648024 7 N 2.290873 2.290873 2.290873 1.018144 1.018144 8 B 1.210072 1.210072 1.210072 2.237790 2.237790 6 7 8 6 H 0.000000 7 N 1.018144 0.000000 8 B 2.237790 1.663094 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.170732 -1.239363 2 1 0 -1.013884 0.585366 -1.239363 3 1 0 1.013884 0.585366 -1.239363 4 1 0 0.000000 0.951487 1.092108 5 1 0 -0.824012 -0.475744 1.092108 6 1 0 0.824012 -0.475744 1.092108 7 7 0 0.000000 0.000000 0.729770 8 5 0 0.000000 0.000000 -0.933324 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4428792 17.5903802 17.5903802 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4947432092 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.09D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246820690 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0104 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 1 0.000000000 -0.000074442 -0.000032908 2 1 -0.000064468 0.000037221 -0.000032908 3 1 0.000064468 0.000037221 -0.000032908 4 1 0.000000000 -0.000025771 0.000417884 5 1 0.000022319 0.000012886 0.000417884 6 1 -0.000022319 0.000012886 0.000417884 7 7 0.000000000 0.000000000 -0.000146347 8 5 0.000000000 0.000000000 -0.001008580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008580 RMS 0.000256937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107304 RMS 0.000275225 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 7 9 10 11 DE= -1.72D-04 DEPred=-1.65D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 5.7924D-01 9.6745D-02 Trust test= 1.04D+00 RLast= 3.22D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 -1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05905 0.05905 0.06990 0.06990 Eigenvalues --- 0.08811 0.11332 0.11332 0.11334 0.11334 Eigenvalues --- 0.14541 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20752 0.25604 0.45613 RFO step: Lambda=-9.76555363D-06 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.02384. Iteration 1 RMS(Cart)= 0.00206680 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 2.34D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28670 -0.00006 -0.00023 -0.00045 -0.00069 2.28602 R2 2.28670 -0.00006 -0.00023 -0.00045 -0.00069 2.28602 R3 2.28670 -0.00006 -0.00023 -0.00045 -0.00069 2.28602 R4 1.92401 0.00017 -0.00031 0.00059 0.00029 1.92430 R5 1.92401 0.00017 -0.00031 0.00059 0.00029 1.92430 R6 1.92401 0.00017 -0.00031 0.00059 0.00029 1.92430 R7 3.14279 0.00111 0.00003 0.00508 0.00511 3.14790 A1 1.88601 -0.00037 -0.00014 -0.00180 -0.00195 1.88407 A2 1.88601 -0.00037 -0.00014 -0.00180 -0.00195 1.88407 A3 1.93465 0.00035 0.00014 0.00172 0.00185 1.93651 A4 1.88601 -0.00037 -0.00014 -0.00180 -0.00195 1.88407 A5 1.93465 0.00035 0.00014 0.00172 0.00185 1.93651 A6 1.93465 0.00035 0.00014 0.00172 0.00185 1.93651 A7 1.98674 -0.00006 0.00006 0.00006 0.00012 1.98686 A8 1.98674 -0.00006 0.00006 0.00006 0.00012 1.98686 A9 1.82648 0.00007 -0.00007 -0.00008 -0.00015 1.82633 A10 1.98674 -0.00006 0.00006 0.00006 0.00012 1.98686 A11 1.82648 0.00007 -0.00007 -0.00008 -0.00015 1.82633 A12 1.82648 0.00007 -0.00007 -0.00008 -0.00015 1.82633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.004508 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-4.987078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170427 -1.243678 2 1 0 1.013620 -0.585214 -1.243678 3 1 0 -1.013620 -0.585214 -1.243678 4 1 0 0.000000 -0.950957 1.092043 5 1 0 0.823553 0.475478 1.092043 6 1 0 -0.823553 0.475478 1.092043 7 7 0 0.000000 0.000000 0.727889 8 5 0 0.000000 0.000000 -0.937907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027239 0.000000 3 H 2.027239 2.027239 0.000000 4 H 3.155291 2.572312 2.572312 0.000000 5 H 2.572312 2.572312 3.155291 1.647106 0.000000 6 H 2.572312 3.155291 2.572312 1.647106 1.647106 7 N 2.292809 2.292809 2.292809 1.018296 1.018296 8 B 1.209709 1.209709 1.209709 2.241655 2.241655 6 7 8 6 H 0.000000 7 N 1.018296 0.000000 8 B 2.241655 1.665795 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.170427 -1.240944 2 1 0 -1.013620 0.585214 -1.240944 3 1 0 1.013620 0.585214 -1.240944 4 1 0 0.000000 0.950957 1.094778 5 1 0 -0.823553 -0.475478 1.094778 6 1 0 0.823553 -0.475478 1.094778 7 7 0 0.000000 0.000000 0.730623 8 5 0 0.000000 0.000000 -0.935172 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4985159 17.5401939 17.5401939 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4653510326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246888962 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0104 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 1 0.000000000 0.000059940 0.000010097 2 1 0.000051910 -0.000029970 0.000010097 3 1 -0.000051910 -0.000029970 0.000010097 4 1 0.000000000 -0.000043729 0.000172065 5 1 0.000037870 0.000021864 0.000172065 6 1 -0.000037870 0.000021864 0.000172065 7 7 0.000000000 0.000000000 -0.000093995 8 5 0.000000000 0.000000000 -0.000452491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452491 RMS 0.000115330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422199 RMS 0.000109487 Search for a local minimum. Step number 12 out of a maximum of 38 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 5 8 7 9 10 11 12 DE= -6.83D-06 DEPred=-4.99D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-03 DXNew= 5.7924D-01 2.1106D-02 Trust test= 1.37D+00 RLast= 7.04D-03 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 -1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00895 0.05886 0.05886 0.06991 0.06991 Eigenvalues --- 0.08554 0.10875 0.11332 0.11332 0.11334 Eigenvalues --- 0.11334 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19498 0.24195 0.45882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-9.44622187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59216 -0.59216 Iteration 1 RMS(Cart)= 0.00118380 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 3.56D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28602 0.00006 -0.00041 0.00049 0.00009 2.28611 R2 2.28602 0.00006 -0.00041 0.00049 0.00009 2.28611 R3 2.28602 0.00006 -0.00041 0.00049 0.00009 2.28611 R4 1.92430 0.00010 0.00017 0.00012 0.00029 1.92459 R5 1.92430 0.00010 0.00017 0.00012 0.00029 1.92459 R6 1.92430 0.00010 0.00017 0.00012 0.00029 1.92459 R7 3.14790 0.00042 0.00302 0.00070 0.00373 3.15162 A1 1.88407 -0.00014 -0.00115 -0.00004 -0.00119 1.88287 A2 1.88407 -0.00014 -0.00115 -0.00004 -0.00119 1.88287 A3 1.93651 0.00013 0.00110 0.00004 0.00113 1.93764 A4 1.88407 -0.00014 -0.00115 -0.00004 -0.00119 1.88287 A5 1.93651 0.00013 0.00110 0.00004 0.00113 1.93764 A6 1.93651 0.00013 0.00110 0.00004 0.00113 1.93764 A7 1.98686 0.00003 0.00007 0.00059 0.00066 1.98752 A8 1.98686 0.00003 0.00007 0.00059 0.00066 1.98752 A9 1.82633 -0.00003 -0.00009 -0.00074 -0.00083 1.82551 A10 1.98686 0.00003 0.00007 0.00059 0.00066 1.98752 A11 1.82633 -0.00003 -0.00009 -0.00074 -0.00083 1.82551 A12 1.82633 -0.00003 -0.00009 -0.00074 -0.00083 1.82551 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003343 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-1.383561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170724 -1.244491 2 1 0 1.013877 -0.585362 -1.244491 3 1 0 -1.013877 -0.585362 -1.244491 4 1 0 0.000000 -0.950687 1.093378 5 1 0 0.823319 0.475343 1.093378 6 1 0 -0.823319 0.475343 1.093378 7 7 0 0.000000 0.000000 0.728092 8 5 0 0.000000 0.000000 -0.939676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027754 0.000000 3 H 2.027754 2.027754 0.000000 4 H 3.156900 2.574304 2.574304 0.000000 5 H 2.574304 2.574304 3.156900 1.646638 0.000000 6 H 2.574304 3.156900 2.574304 1.646638 1.646638 7 N 2.293834 2.293834 2.293834 1.018450 1.018450 8 B 1.209755 1.209755 1.209755 2.244352 2.244352 6 7 8 6 H 0.000000 7 N 1.018450 0.000000 8 B 2.244352 1.667768 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.170724 -1.241431 2 1 0 -1.013877 0.585362 -1.241431 3 1 0 1.013877 0.585362 -1.241431 4 1 0 0.000000 0.950687 1.096438 5 1 0 -0.823319 -0.475343 1.096438 6 1 0 0.823319 -0.475343 1.096438 7 7 0 0.000000 0.000000 0.731151 8 5 0 0.000000 0.000000 -0.936616 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4926293 17.5065706 17.5065706 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427533541 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) 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) (?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) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246902987 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 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 1 0.000000000 0.000006456 -0.000001981 2 1 0.000005591 -0.000003228 -0.000001981 3 1 -0.000005591 -0.000003228 -0.000001981 4 1 0.000000000 -0.000005825 0.000005314 5 1 0.000005044 0.000002912 0.000005314 6 1 -0.000005044 0.000002912 0.000005314 7 7 0.000000000 0.000000000 -0.000011386 8 5 0.000000000 0.000000000 0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011386 RMS 0.000004353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007343 RMS 0.000003602 Search for a local minimum. Step number 13 out of a maximum of 38 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 5 8 7 9 10 11 12 13 DE= -1.40D-06 DEPred=-1.38D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-03 DXNew= 5.7924D-01 1.5196D-02 Trust test= 1.01D+00 RLast= 5.07D-03 DXMaxT set to 3.44D-01 ITU= 1 1 1 1 0 -1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00895 0.05874 0.05874 0.06999 0.06999 Eigenvalues --- 0.08409 0.10709 0.11332 0.11332 0.11334 Eigenvalues --- 0.11334 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19481 0.23834 0.44603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02642 -0.03445 0.00803 Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.17D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28611 0.00001 0.00001 0.00002 0.00003 2.28613 R2 2.28611 0.00001 0.00001 0.00002 0.00003 2.28613 R3 2.28611 0.00001 0.00001 0.00002 0.00003 2.28613 R4 1.92459 0.00001 0.00001 0.00001 0.00002 1.92461 R5 1.92459 0.00001 0.00001 0.00001 0.00002 1.92461 R6 1.92459 0.00001 0.00001 0.00001 0.00002 1.92461 R7 3.15162 0.00000 0.00006 -0.00003 0.00003 3.15165 A1 1.88287 0.00000 -0.00002 -0.00001 -0.00003 1.88284 A2 1.88287 0.00000 -0.00002 -0.00001 -0.00003 1.88284 A3 1.93764 0.00000 0.00002 0.00001 0.00003 1.93766 A4 1.88287 0.00000 -0.00002 -0.00001 -0.00003 1.88284 A5 1.93764 0.00000 0.00002 0.00001 0.00003 1.93766 A6 1.93764 0.00000 0.00002 0.00001 0.00003 1.93766 A7 1.98752 0.00000 0.00002 -0.00002 0.00000 1.98753 A8 1.98752 0.00000 0.00002 -0.00002 0.00000 1.98753 A9 1.82551 0.00000 -0.00002 0.00002 0.00000 1.82550 A10 1.98752 0.00000 0.00002 -0.00002 0.00000 1.98753 A11 1.82551 0.00000 -0.00002 0.00002 0.00000 1.82550 A12 1.82551 0.00000 -0.00002 0.00002 0.00000 1.82550 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-7.741582D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6678 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8806 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8806 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0185 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8806 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0185 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0185 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8768 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8768 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5938 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8768 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5938 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5938 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170724 -1.244491 2 1 0 1.013877 -0.585362 -1.244491 3 1 0 -1.013877 -0.585362 -1.244491 4 1 0 0.000000 -0.950687 1.093378 5 1 0 0.823319 0.475343 1.093378 6 1 0 -0.823319 0.475343 1.093378 7 7 0 0.000000 0.000000 0.728092 8 5 0 0.000000 0.000000 -0.939676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027754 0.000000 3 H 2.027754 2.027754 0.000000 4 H 3.156900 2.574304 2.574304 0.000000 5 H 2.574304 2.574304 3.156900 1.646638 0.000000 6 H 2.574304 3.156900 2.574304 1.646638 1.646638 7 N 2.293834 2.293834 2.293834 1.018450 1.018450 8 B 1.209755 1.209755 1.209755 2.244352 2.244352 6 7 8 6 H 0.000000 7 N 1.018450 0.000000 8 B 2.244352 1.667768 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.170724 -1.241431 2 1 0 -1.013877 0.585362 -1.241431 3 1 0 1.013877 0.585362 -1.241431 4 1 0 0.000000 0.950687 1.096438 5 1 0 -0.823319 -0.475343 1.096438 6 1 0 0.823319 -0.475343 1.096438 7 7 0 0.000000 0.000000 0.731151 8 5 0 0.000000 0.000000 -0.936616 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4926293 17.5065706 17.5065706 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41338 -6.67453 -0.94745 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02817 0.10586 0.10586 0.18576 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66859 0.78883 0.80142 Alpha virt. eigenvalues -- 0.80142 0.88746 0.95666 0.95666 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66103 1.76102 1.76102 2.00518 2.08659 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27056 2.27056 2.29458 Alpha virt. eigenvalues -- 2.44341 2.44341 2.44815 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72443 2.90686 2.90686 3.04083 3.16388 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40202 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11361 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41338 -6.67453 -0.94745 -0.54791 -0.54791 1 1 H 1S 0.00004 -0.00063 0.00784 0.00000 -0.02020 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 3 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 4 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00784 -0.01749 0.01010 7 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00784 0.01749 0.01010 12 2S 0.00008 0.00507 0.00792 0.01675 0.00967 13 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 14 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 15 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13833 0.00000 0.27404 17 2S -0.00040 0.00134 0.01201 0.00000 0.15453 18 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 19 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13833 -0.23733 -0.13702 22 2S -0.00040 0.00134 0.01201 -0.13383 -0.07726 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 0.00566 0.00327 26 6 H 1S 0.00022 0.00012 0.13833 0.23733 -0.13702 27 2S -0.00040 0.00134 0.01201 0.13383 -0.07726 28 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 30 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49484 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49484 35 2PZ 0.00085 0.00036 0.06389 0.00000 0.00000 36 3S 0.00450 0.00152 0.43475 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25307 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25307 39 3PZ -0.00033 -0.00171 0.02083 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01944 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01944 46 8 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 47 2S -0.00017 0.05631 0.03785 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04744 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04744 50 2PZ 0.00021 0.00146 0.04155 0.00000 0.00000 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 57 4ZZ 0.00046 -0.00924 0.01345 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00731 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00731 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 0.02817 1 1 H 1S -0.10022 0.13725 0.00000 -0.27188 0.01760 2 2S -0.07595 0.14670 0.00000 -0.31807 -0.10515 3 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 4 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10022 0.13725 -0.23546 0.13594 0.01760 7 2S -0.07595 0.14670 -0.27545 0.15903 -0.10515 8 3PX -0.00634 0.00519 -0.00283 0.00477 0.00145 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 10 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 3 H 1S -0.10022 0.13725 0.23546 0.13594 0.01760 12 2S -0.07595 0.14670 0.27545 0.15903 -0.10515 13 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00145 14 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 15 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 16 4 H 1S 0.06600 0.04109 0.00000 -0.06628 -0.06479 17 2S 0.03294 0.06122 0.00000 -0.06974 -0.84323 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00293 0.00000 0.00110 -0.01191 20 3PZ 0.00820 0.00995 0.00000 -0.00226 -0.00241 21 5 H 1S 0.06600 0.04109 0.05740 0.03314 -0.06479 22 2S 0.03294 0.06122 0.06039 0.03487 -0.84323 23 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00820 0.00995 0.00196 0.00113 -0.00241 26 6 H 1S 0.06600 0.04109 -0.05740 0.03314 -0.06479 27 2S 0.03294 0.06122 -0.06039 0.03487 -0.84323 28 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 29 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 30 3PZ 0.00820 0.00995 -0.00196 0.00113 -0.00241 31 7 N 1S 0.01260 0.05031 0.00000 0.00000 -0.13141 32 2S -0.02573 -0.12064 0.00000 0.00000 0.19935 33 2PX 0.00000 0.00000 -0.07193 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07193 0.00000 35 2PZ 0.39115 0.38011 0.00000 0.00000 0.16047 36 3S -0.05268 -0.22885 0.00000 0.00000 1.77366 37 3PX 0.00000 0.00000 -0.02335 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02335 0.00000 39 3PZ 0.24649 0.25603 0.00000 0.00000 0.30127 40 4XX 0.00144 -0.00034 0.00000 0.00555 -0.04114 41 4YY 0.00144 -0.00034 0.00000 -0.00555 -0.04114 42 4ZZ -0.00293 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 46 8 B 1S 0.16046 -0.09549 0.00000 0.00000 -0.01382 47 2S -0.24181 0.16415 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.37439 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37439 0.00000 50 2PZ -0.07409 -0.23501 0.00000 0.00000 -0.11807 51 3S -0.15359 0.13982 0.00000 0.00000 0.21211 52 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04998 0.00000 0.00000 -0.22365 55 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 57 4ZZ -0.01027 -0.03165 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10586 0.10586 0.18576 0.22071 0.22071 1 1 H 1S 0.00000 -0.00725 0.04532 0.10415 0.00000 2 2S 0.00000 0.02755 0.31479 1.89545 0.00000 3 3PX -0.00216 0.00000 0.00000 0.00000 0.01725 4 3PY 0.00000 0.00041 -0.00391 -0.00004 0.00000 5 3PZ 0.00000 0.00358 0.01322 -0.00016 0.00000 6 2 H 1S 0.00628 0.00363 0.04532 -0.05208 0.09020 7 2S -0.02386 -0.01377 0.31479 -0.94773 1.64151 8 3PX -0.00085 0.00076 -0.00338 0.00748 0.00428 9 3PY -0.00076 0.00172 0.00195 0.01293 0.00748 10 3PZ -0.00310 -0.00179 0.01322 0.00008 -0.00014 11 3 H 1S -0.00628 0.00363 0.04532 -0.05208 -0.09020 12 2S 0.02386 -0.01377 0.31479 -0.94773 -1.64151 13 3PX -0.00085 -0.00076 0.00338 -0.00748 0.00428 14 3PY 0.00076 0.00172 0.00195 0.01293 -0.00748 15 3PZ 0.00310 -0.00179 0.01322 0.00008 0.00014 16 4 H 1S 0.00000 0.13870 -0.04234 -0.05437 0.00000 17 2S 0.00000 1.57226 -0.43340 -0.10397 0.00000 18 3PX 0.00816 0.00000 0.00000 0.00000 -0.00143 19 3PY 0.00000 0.00462 -0.00205 -0.00099 0.00000 20 3PZ 0.00000 0.00571 0.00398 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41 4YY 0.00000 0.01255 -0.00650 -0.00180 0.00000 42 4ZZ 0.00000 0.00000 0.03136 0.00000 0.00000 43 4XY 0.01449 0.00000 0.00000 0.00000 0.00208 44 4XZ -0.00070 0.00000 0.00000 0.00000 -0.03556 45 4YZ 0.00000 0.00070 0.00000 -0.03556 0.00000 46 8 B 1S 0.00000 0.00000 -0.03307 0.00000 0.00000 47 2S 0.00000 0.00000 0.02355 0.00000 0.00000 48 2PX 0.03244 0.00000 0.00000 0.00000 0.30272 49 2PY 0.00000 -0.03244 0.00000 0.30272 0.00000 50 2PZ 0.00000 0.00000 0.36078 0.00000 0.00000 51 3S 0.00000 0.00000 0.16933 0.00000 0.00000 52 3PX -0.14079 0.00000 0.00000 0.00000 1.89439 53 3PY 0.00000 0.14079 0.00000 1.89439 0.00000 54 3PZ 0.00000 0.00000 1.36329 0.00000 0.00000 55 4XX 0.00000 -0.00414 0.01402 -0.01681 0.00000 56 4YY 0.00000 0.00414 0.01402 0.01681 0.00000 57 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 58 4XY 0.00478 0.00000 0.00000 0.00000 -0.01942 59 4XZ 0.00617 0.00000 0.00000 0.00000 0.01424 60 4YZ 0.00000 -0.00617 0.00000 0.01424 0.00000 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V 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-0.02646 0.39923 33 2PX 0.00000 0.00000 0.50009 34 2PY 0.00000 0.00000 0.00000 0.50009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60314 36 3S -0.03325 0.33378 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00616 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00095 0.01637 0.00000 0.00000 0.04455 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00745 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48836 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ 0.00000 0.00000 0.00000 0.25349 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04503 0.00000 0.00000 0.05584 -0.00010 51 3S -0.02820 0.00000 0.00000 0.00228 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00978 0.00000 0.00000 0.00778 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00848 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04322 47 2S 0.00018 0.18004 48 2PX 0.00000 0.00000 0.28484 49 2PY 0.00000 0.00000 0.00000 0.28484 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12490 51 3S -0.02515 0.09813 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08842 52 3PX 0.00000 0.04947 53 3PY 0.00000 0.00000 0.04947 54 3PZ 0.00000 0.00000 0.00000 0.00550 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52255 2 2S 0.58880 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52255 7 2S 0.58880 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52255 12 2S 0.58880 13 3PX 0.00300 14 3PY 0.00172 15 3PZ 0.00090 16 4 H 1S 0.50810 17 2S 0.16565 18 3PX 0.00416 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50810 22 2S 0.16565 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50810 27 2S 0.16565 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78802 33 2PX 0.80886 34 2PY 0.80886 35 2PZ 0.92313 36 3S 0.84733 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57280 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51487 48 2PX 0.60247 49 2PY 0.60247 50 2PZ 0.31546 51 3S 0.33486 52 3PX 0.25529 53 3PY 0.25529 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00905 58 4XY 0.00958 59 4XZ 0.00281 60 4YZ 0.00281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766705 -0.020035 -0.020035 0.003405 -0.001441 -0.001441 2 H -0.020035 0.766705 -0.020035 -0.001441 -0.001441 0.003405 3 H -0.020035 -0.020035 0.766705 -0.001441 0.003405 -0.001441 4 H 0.003405 -0.001441 -0.001441 0.418922 -0.021354 -0.021354 5 H -0.001441 -0.001441 0.003405 -0.021354 0.418922 -0.021354 6 H -0.001441 0.003405 -0.001441 -0.021354 -0.021354 0.418922 7 N -0.027573 -0.027573 -0.027573 0.338538 0.338538 0.338538 8 B 0.417380 0.417380 0.417380 -0.017552 -0.017552 -0.017552 7 8 1 H -0.027573 0.417380 2 H -0.027573 0.417380 3 H -0.027573 0.417380 4 H 0.338538 -0.017552 5 H 0.338538 -0.017552 6 H 0.338538 -0.017552 7 N 6.475603 0.182964 8 B 0.182964 3.582036 Mulliken charges: 1 1 H -0.116963 2 H -0.116963 3 H -0.116963 4 H 0.302279 5 H 0.302279 6 H 0.302279 7 N -0.591464 8 B 0.035518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315372 8 B -0.315372 Electronic spatial extent (au): = 117.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5642 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5733 YY= -15.5733 ZZ= -16.1090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1786 YY= 0.1786 ZZ= -0.3572 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3834 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2841 YYYY= -34.2841 ZZZZ= -106.6769 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4280 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044275335411D+01 E-N=-2.729733507952D+02 KE= 8.236819047426D+01 Symmetry A' KE= 7.822532979164D+01 Symmetry A" KE= 4.142860682623D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413383 21.956794 2 (A1)--O -6.674533 10.799424 3 (A1)--O -0.947455 1.854222 4 (E)--O -0.547915 1.348049 5 (E)--O -0.547915 1.348049 6 (A1)--O -0.503810 1.216698 7 (A1)--O -0.346815 1.214097 8 (E)--O -0.267008 0.723381 9 (E)--O -0.267008 0.723381 10 (A1)--V 0.028168 1.063369 11 (E)--V 0.105858 1.055920 12 (E)--V 0.105858 1.055920 13 (A1)--V 0.185755 1.078525 14 (E)--V 0.220707 0.666481 15 (E)--V 0.220707 0.666481 16 (A1)--V 0.249682 1.207298 17 (E)--V 0.454987 1.389551 18 (E)--V 0.454987 1.389551 19 (A1)--V 0.478579 1.641620 20 (E)--V 0.652905 1.724251 21 (E)--V 0.652905 1.724251 22 (A1)--V 0.668594 2.061258 23 (A1)--V 0.788828 2.227736 24 (E)--V 0.801420 2.818152 25 (E)--V 0.801420 2.818152 26 (A1)--V 0.887458 2.303254 27 (E)--V 0.956658 2.076380 28 (E)--V 0.956658 2.076380 29 (A1)--V 0.999664 2.325864 30 (E)--V 1.184936 2.115830 31 (E)--V 1.184936 2.115830 32 (A1)--V 1.441652 2.589116 33 (E)--V 1.549185 2.505907 34 (E)--V 1.549185 2.505907 35 (A1)--V 1.661032 2.852279 36 (E)--V 1.761018 2.730426 37 (E)--V 1.761018 2.730426 38 (A2)--V 2.005176 2.906626 39 (A2)--V 2.086587 2.772372 40 (E)--V 2.181081 3.442005 41 (E)--V 2.181081 3.442005 42 (E)--V 2.270559 3.109755 43 (E)--V 2.270559 3.109755 44 (A1)--V 2.294579 3.615101 45 (E)--V 2.443406 3.302269 46 (E)--V 2.443406 3.302269 47 (A1)--V 2.448154 3.174736 48 (E)--V 2.692042 3.490765 49 (E)--V 2.692042 3.490765 50 (A1)--V 2.724426 3.721965 51 (E)--V 2.906859 3.974526 52 (E)--V 2.906859 3.974526 53 (A1)--V 3.040829 4.391789 54 (A1)--V 3.163877 5.631498 55 (E)--V 3.219134 4.594561 56 (E)--V 3.219134 4.594561 57 (E)--V 3.402021 5.213128 58 (E)--V 3.402021 5.213128 59 (A1)--V 3.636991 7.739609 60 (A1)--V 4.113608 9.216954 Total kinetic energy from orbitals= 8.236819047426D+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: NH3BH3 Opt and Freq 2 Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05826 0.04401 2 H 1 S Ryd( 2S) 0.00014 0.80211 3 H 1 px Ryd( 2p) 0.00001 2.33180 4 H 1 py Ryd( 2p) 0.00029 2.90419 5 H 1 pz Ryd( 2p) 0.00008 2.33635 6 H 2 S Val( 1S) 1.05826 0.04401 7 H 2 S Ryd( 2S) 0.00014 0.80211 8 H 2 px Ryd( 2p) 0.00022 2.76109 9 H 2 py Ryd( 2p) 0.00008 2.47490 10 H 2 pz Ryd( 2p) 0.00008 2.33635 11 H 3 S Val( 1S) 1.05826 0.04401 12 H 3 S Ryd( 2S) 0.00014 0.80211 13 H 3 px Ryd( 2p) 0.00022 2.76109 14 H 3 py Ryd( 2p) 0.00008 2.47490 15 H 3 pz Ryd( 2p) 0.00008 2.33635 16 H 4 S Val( 1S) 0.56152 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00022 2.29811 19 H 4 py Ryd( 2p) 0.00056 2.91504 20 H 4 pz Ryd( 2p) 0.00031 2.37506 21 H 5 S Val( 1S) 0.56152 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00048 2.76081 24 H 5 py Ryd( 2p) 0.00031 2.45234 25 H 5 pz Ryd( 2p) 0.00031 2.37506 26 H 6 S Val( 1S) 0.56152 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00048 2.76081 29 H 6 py Ryd( 2p) 0.00031 2.45234 30 H 6 pz Ryd( 2p) 0.00031 2.37506 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43830 -0.67177 33 N 7 S Ryd( 3S) 0.00104 1.39033 34 N 7 S Ryd( 4S) 0.00000 3.83691 35 N 7 px Val( 2p) 1.44429 -0.27993 36 N 7 px Ryd( 3p) 0.00046 0.76243 37 N 7 py Val( 2p) 1.44429 -0.27993 38 N 7 py Ryd( 3p) 0.00046 0.76243 39 N 7 pz Val( 2p) 1.62711 -0.30116 40 N 7 pz Ryd( 3p) 0.00337 0.79988 41 N 7 dxy Ryd( 3d) 0.00029 2.38777 42 N 7 dxz Ryd( 3d) 0.00111 2.16247 43 N 7 dyz Ryd( 3d) 0.00111 2.16247 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38777 45 N 7 dz2 Ryd( 3d) 0.00004 2.30113 46 B 8 S Cor( 1S) 1.99948 -6.58885 47 B 8 S Val( 2S) 0.85081 0.04308 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57316 50 B 8 px Val( 2p) 0.95400 0.11563 51 B 8 px Ryd( 3p) 0.00097 0.44947 52 B 8 py Val( 2p) 0.95400 0.11563 53 B 8 py Ryd( 3p) 0.00097 0.44947 54 B 8 pz Val( 2p) 0.40540 0.09583 55 B 8 pz Ryd( 3p) 0.00133 0.48332 56 B 8 dxy Ryd( 3d) 0.00093 1.98482 57 B 8 dxz Ryd( 3d) 0.00008 1.70364 58 B 8 dyz Ryd( 3d) 0.00008 1.70364 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98482 60 B 8 dz2 Ryd( 3d) 0.00143 1.93907 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05826 0.00052 1.05878 H 2 -0.05878 0.00000 1.05826 0.00052 1.05878 H 3 -0.05878 0.00000 1.05826 0.00052 1.05878 H 4 0.43629 0.00000 0.56152 0.00219 0.56371 H 5 0.43629 0.00000 0.56152 0.00219 0.56371 H 6 0.43629 0.00000 0.56152 0.00219 0.56371 N 7 -0.96192 1.99973 5.95400 0.00818 7.96192 B 8 -0.17061 1.99948 3.16422 0.00692 5.17061 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95496 0.04504 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95576 ( 99.684% of 14) ================== ============================ Total Lewis 17.95496 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03582 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99084) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 3. (1.99084) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3434 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3434 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99380) BD ( 1) N 7 - B 8 ( 81.88%) 0.9049* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.12%) 0.4257* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0000 -0.0347 0.1386 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.93%)p50.80( 98.07%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0301 0.0174 0.1386 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.80( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0301 0.0174 0.1386 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.80( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0416 0.2943 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.0000 0.1385 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0360 0.0208 0.2943 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 -0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0360 0.0208 0.2943 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00047) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6132 0.0000 0.0000 0.0000 0.0000 -0.1536 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0558 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0558 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.67( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2439 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2439 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.74( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.28( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0034 0.0020 -0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0034 0.0020 -0.0127 0.0157 57. (0.00813) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 58. (0.00813) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3434 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00813) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3434 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.12%) 0.4257* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.88%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 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) H 1 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 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 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99084 -0.33985 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99084 -0.33985 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99084 -0.33985 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67485 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67485 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67485 60(g) 7. BD ( 1) N 7 - B 8 1.99380 -0.59799 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58891 60(g) 10. RY*( 1) H 1 0.00014 0.83245 11. RY*( 2) H 1 0.00001 2.33180 12. RY*( 3) H 1 0.00001 2.90660 13. RY*( 4) H 1 0.00001 2.30142 14. RY*( 1) H 2 0.00014 0.83245 15. RY*( 2) H 2 0.00001 2.76300 16. RY*( 3) H 2 0.00001 2.47539 17. RY*( 4) H 2 0.00001 2.30142 18. RY*( 1) H 3 0.00014 0.83245 19. RY*( 2) H 3 0.00001 2.76300 20. RY*( 3) H 3 0.00001 2.47539 21. RY*( 4) H 3 0.00001 2.30142 22. RY*( 1) H 4 0.00119 0.72013 23. RY*( 2) H 4 0.00022 2.29811 24. RY*( 3) H 4 0.00021 2.15123 25. RY*( 4) H 4 0.00001 2.96054 26. RY*( 1) H 5 0.00119 0.72013 27. RY*( 2) H 5 0.00022 2.29811 28. RY*( 3) H 5 0.00021 2.15123 29. RY*( 4) H 5 0.00001 2.96054 30. RY*( 1) H 6 0.00119 0.72013 31. RY*( 2) H 6 0.00022 2.29811 32. RY*( 3) H 6 0.00021 2.15123 33. RY*( 4) H 6 0.00001 2.96054 34. RY*( 1) N 7 0.00047 1.25795 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95470 38. RY*( 5) N 7 0.00000 3.82333 39. RY*( 6) N 7 0.00000 2.25329 40. RY*( 7) N 7 0.00000 0.76430 41. RY*( 8) N 7 0.00000 0.76589 42. RY*( 9) N 7 0.00000 2.25170 43. RY*( 10) N 7 0.00000 2.29929 44. RY*( 1) B 8 0.00100 0.54833 45. RY*( 2) B 8 0.00100 0.54833 46. RY*( 3) B 8 0.00067 0.60749 47. RY*( 4) B 8 0.00002 0.82439 48. RY*( 5) B 8 0.00000 3.51439 49. RY*( 6) B 8 0.00000 1.95247 50. RY*( 7) B 8 0.00000 1.63088 51. RY*( 8) B 8 0.00000 1.63820 52. RY*( 9) B 8 0.00000 1.94515 53. RY*( 10) B 8 0.00000 1.83601 54. BD*( 1) H 1 - B 8 0.00206 0.48723 55. BD*( 1) H 2 - B 8 0.00206 0.48723 56. BD*( 1) H 3 - B 8 0.00206 0.48723 57. BD*( 1) H 4 - N 7 0.00813 0.41826 58. BD*( 1) H 5 - N 7 0.00813 0.41826 59. BD*( 1) H 6 - N 7 0.00813 0.41826 60. BD*( 1) N 7 - B 8 0.00525 0.26777 ------------------------------- Total Lewis 17.95496 ( 99.7498%) Valence non-Lewis 0.03582 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-023|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|TSA1 16|01-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||NH3BH3 Opt and Freq 2||0,1|H,0.0000000055,1.1707242386,-1.24 44905985|H,1.0138769292,-0.5853621249,-1.2444905985|H,-1.0138769347,-0 .5853621154,-1.2444905985|H,-0.0000000045,-0.9506869243,1.0933782619|H ,0.8233190293,0.4753434575,1.0933782619|H,-0.8233190248,0.4753434652,1 .0933782619|N,0.,-0.0000000006,0.7280917841|B,0.,-0.0000000006,-0.9396 757646||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246903|RMSD=1.567e -009|RMSF=4.353e-006|Dipole=0.,0.,2.189116|Quadrupole=0.1327706,0.1327 706,-0.2655413,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 19:01:33 2019. 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=-5,116=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:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.chk" --------------------- NH3BH3 Opt and Freq 2 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.0000000055,1.1707242386,-1.2444905985 H,0,1.0138769292,-0.5853621249,-1.2444905985 H,0,-1.0138769347,-0.5853621154,-1.2444905985 H,0,-0.0000000045,-0.9506869243,1.0933782619 H,0,0.8233190293,0.4753434575,1.0933782619 H,0,-0.8233190248,0.4753434652,1.0933782619 N,0,0.,-0.0000000006,0.7280917841 B,0,0.,-0.0000000006,-0.9396757646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.0184 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0184 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0184 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6678 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 107.8806 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 107.8806 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 111.0185 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 107.8806 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 111.0185 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 111.0185 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 113.8768 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 113.8768 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 104.5938 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 113.8768 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 104.5938 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 104.5938 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) 180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -60.0 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 1 0 0.000000 1.170724 -1.244491 2 1 0 1.013877 -0.585362 -1.244491 3 1 0 -1.013877 -0.585362 -1.244491 4 1 0 0.000000 -0.950687 1.093378 5 1 0 0.823319 0.475343 1.093378 6 1 0 -0.823319 0.475343 1.093378 7 7 0 0.000000 0.000000 0.728092 8 5 0 0.000000 0.000000 -0.939676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027754 0.000000 3 H 2.027754 2.027754 0.000000 4 H 3.156900 2.574304 2.574304 0.000000 5 H 2.574304 2.574304 3.156900 1.646638 0.000000 6 H 2.574304 3.156900 2.574304 1.646638 1.646638 7 N 2.293834 2.293834 2.293834 1.018450 1.018450 8 B 1.209755 1.209755 1.209755 2.244352 2.244352 6 7 8 6 H 0.000000 7 N 1.018450 0.000000 8 B 2.244352 1.667768 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 1 0 0.000000 -1.170724 -1.241431 2 1 0 -1.013877 0.585362 -1.241431 3 1 0 1.013877 0.585362 -1.241431 4 1 0 0.000000 0.950687 1.096438 5 1 0 -0.823319 -0.475343 1.096438 6 1 0 0.823319 -0.475343 1.096438 7 7 0 0.000000 0.000000 0.731151 8 5 0 0.000000 0.000000 -0.936616 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4926293 17.5065706 17.5065706 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427533541 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 3 (Inorganic)\tsa116_NH3BH3_optfreq2.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) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246902987 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.87D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.45D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41338 -6.67453 -0.94745 -0.54792 -0.54792 Alpha occ. eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02817 0.10586 0.10586 0.18576 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66859 0.78883 0.80142 Alpha virt. eigenvalues -- 0.80142 0.88746 0.95666 0.95666 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66103 1.76102 1.76102 2.00518 2.08659 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27056 2.27056 2.29458 Alpha virt. eigenvalues -- 2.44341 2.44341 2.44815 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72443 2.90686 2.90686 3.04083 3.16388 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40202 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11361 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41338 -6.67453 -0.94745 -0.54792 -0.54792 1 1 H 1S 0.00004 -0.00063 0.00784 -0.02020 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01934 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 4 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00784 0.01010 -0.01749 7 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 8 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 9 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 10 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 11 3 H 1S 0.00004 -0.00063 0.00784 0.01010 0.01749 12 2S 0.00008 0.00507 0.00792 0.00967 0.01675 13 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 14 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 15 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 16 4 H 1S 0.00022 0.00012 0.13833 0.27404 0.00000 17 2S -0.00040 0.00134 0.01201 0.15453 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 19 3PY 0.00008 -0.00013 -0.01847 -0.00935 0.00000 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13833 -0.13702 -0.23733 22 2S -0.00040 0.00134 0.01201 -0.07726 -0.13383 23 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 24 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 26 6 H 1S 0.00022 0.00012 0.13833 -0.13702 0.23733 27 2S -0.00040 0.00134 0.01201 -0.07726 0.13383 28 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 29 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.49484 34 2PY 0.00000 0.00000 0.00000 0.49484 0.00000 35 2PZ 0.00085 0.00036 0.06389 0.00000 0.00000 36 3S 0.00450 0.00152 0.43475 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25307 38 3PY 0.00000 0.00000 0.00000 0.25307 0.00000 39 3PZ -0.00033 -0.00171 0.02083 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 -0.01243 0.00000 41 4YY -0.00828 -0.00020 -0.00880 0.01243 0.00000 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01944 45 4YZ 0.00000 0.00000 0.00000 0.01944 0.00000 46 8 B 1S -0.00001 0.99298 -0.02706 0.00000 0.00000 47 2S -0.00017 0.05631 0.03785 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04744 49 2PY 0.00000 0.00000 0.00000 0.04744 0.00000 50 2PZ 0.00021 0.00146 0.04155 0.00000 0.00000 51 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00180 53 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01345 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00731 60 4YZ 0.00000 0.00000 0.00000 0.00731 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26701 0.02817 1 1 H 1S -0.10022 0.13725 0.00000 -0.27188 0.01760 2 2S -0.07595 0.14670 0.00000 -0.31807 -0.10515 3 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 4 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10022 0.13725 -0.23546 0.13594 0.01760 7 2S -0.07595 0.14670 -0.27545 0.15903 -0.10515 8 3PX -0.00634 0.00519 -0.00283 0.00477 0.00145 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 10 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 3 H 1S -0.10022 0.13725 0.23546 0.13594 0.01760 12 2S -0.07595 0.14670 0.27545 0.15903 -0.10515 13 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00145 14 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 15 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 16 4 H 1S 0.06600 0.04109 0.00000 -0.06628 -0.06479 17 2S 0.03294 0.06122 0.00000 -0.06974 -0.84323 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00293 0.00000 0.00110 -0.01191 20 3PZ 0.00820 0.00995 0.00000 -0.00226 -0.00241 21 5 H 1S 0.06600 0.04109 0.05740 0.03314 -0.06479 22 2S 0.03294 0.06122 0.06039 0.03487 -0.84323 23 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00820 0.00995 0.00196 0.00113 -0.00241 26 6 H 1S 0.06600 0.04109 -0.05740 0.03314 -0.06479 27 2S 0.03294 0.06122 -0.06039 0.03487 -0.84323 28 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 29 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 30 3PZ 0.00820 0.00995 -0.00196 0.00113 -0.00241 31 7 N 1S 0.01260 0.05031 0.00000 0.00000 -0.13141 32 2S -0.02573 -0.12064 0.00000 0.00000 0.19935 33 2PX 0.00000 0.00000 -0.07193 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07193 0.00000 35 2PZ 0.39115 0.38011 0.00000 0.00000 0.16047 36 3S -0.05268 -0.22885 0.00000 0.00000 1.77366 37 3PX 0.00000 0.00000 -0.02335 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02335 0.00000 39 3PZ 0.24649 0.25603 0.00000 0.00000 0.30127 40 4XX 0.00144 -0.00034 0.00000 0.00555 -0.04114 41 4YY 0.00144 -0.00034 0.00000 -0.00555 -0.04114 42 4ZZ -0.00293 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 46 8 B 1S 0.16046 -0.09549 0.00000 0.00000 -0.01382 47 2S -0.24181 0.16415 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.37439 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37439 0.00000 50 2PZ -0.07409 -0.23501 0.00000 0.00000 -0.11807 51 3S -0.15359 0.13982 0.00000 0.00000 0.21211 52 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04998 0.00000 0.00000 -0.22365 55 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 57 4ZZ -0.01027 -0.03165 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 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-0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00023 -0.00185 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 52 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02646 0.39923 33 2PX 0.00000 0.00000 0.50009 34 2PY 0.00000 0.00000 0.00000 0.50009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60314 36 3S -0.03325 0.33378 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00616 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00095 0.01637 0.00000 0.00000 0.04455 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00745 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48836 37 3PX 0.00000 0.12918 38 3PY 0.00000 0.00000 0.12918 39 3PZ 0.00000 0.00000 0.00000 0.25349 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04503 0.00000 0.00000 0.05584 -0.00010 51 3S -0.02820 0.00000 0.00000 0.00228 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00978 0.00000 0.00000 0.00778 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00848 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04322 47 2S 0.00018 0.18004 48 2PX 0.00000 0.00000 0.28484 49 2PY 0.00000 0.00000 0.00000 0.28484 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12490 51 3S -0.02515 0.09813 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08842 52 3PX 0.00000 0.04947 53 3PY 0.00000 0.00000 0.04947 54 3PZ 0.00000 0.00000 0.00000 0.00550 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52255 2 2S 0.58880 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52255 7 2S 0.58880 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52255 12 2S 0.58880 13 3PX 0.00300 14 3PY 0.00172 15 3PZ 0.00090 16 4 H 1S 0.50810 17 2S 0.16565 18 3PX 0.00416 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50810 22 2S 0.16565 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50810 27 2S 0.16565 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78802 33 2PX 0.80886 34 2PY 0.80886 35 2PZ 0.92313 36 3S 0.84733 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57280 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01310 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51487 48 2PX 0.60247 49 2PY 0.60247 50 2PZ 0.31546 51 3S 0.33486 52 3PX 0.25529 53 3PY 0.25529 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00905 58 4XY 0.00958 59 4XZ 0.00281 60 4YZ 0.00281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766705 -0.020035 -0.020035 0.003405 -0.001441 -0.001441 2 H -0.020035 0.766705 -0.020035 -0.001441 -0.001441 0.003405 3 H -0.020035 -0.020035 0.766705 -0.001441 0.003405 -0.001441 4 H 0.003405 -0.001441 -0.001441 0.418922 -0.021354 -0.021354 5 H -0.001441 -0.001441 0.003405 -0.021354 0.418922 -0.021354 6 H -0.001441 0.003405 -0.001441 -0.021354 -0.021354 0.418922 7 N -0.027573 -0.027573 -0.027573 0.338538 0.338538 0.338538 8 B 0.417380 0.417380 0.417380 -0.017552 -0.017552 -0.017552 7 8 1 H -0.027573 0.417380 2 H -0.027573 0.417380 3 H -0.027573 0.417380 4 H 0.338538 -0.017552 5 H 0.338538 -0.017552 6 H 0.338538 -0.017552 7 N 6.475603 0.182964 8 B 0.182964 3.582036 Mulliken charges: 1 1 H -0.116963 2 H -0.116963 3 H -0.116963 4 H 0.302279 5 H 0.302279 6 H 0.302279 7 N -0.591464 8 B 0.035518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315372 8 B -0.315372 APT charges: 1 1 H -0.235346 2 H -0.235345 3 H -0.235345 4 H 0.180664 5 H 0.180669 6 H 0.180669 7 N -0.363445 8 B 0.527465 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178558 8 B -0.178570 Electronic spatial extent (au): = 117.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5642 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5733 YY= -15.5733 ZZ= -16.1090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1786 YY= 0.1786 ZZ= -0.3572 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3834 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2841 YYYY= -34.2841 ZZZZ= -106.6769 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4280 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044275335411D+01 E-N=-2.729733507465D+02 KE= 8.236819044432D+01 Symmetry A' KE= 7.822532977269D+01 Symmetry A" KE= 4.142860671627D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413383 21.956794 2 (A1)--O -6.674533 10.799424 3 (A1)--O -0.947455 1.854222 4 (E)--O -0.547915 1.348049 5 (E)--O -0.547915 1.348049 6 (A1)--O -0.503810 1.216698 7 (A1)--O -0.346815 1.214097 8 (E)--O -0.267008 0.723381 9 (E)--O -0.267008 0.723381 10 (A1)--V 0.028168 1.063369 11 (E)--V 0.105858 1.055920 12 (E)--V 0.105858 1.055920 13 (A1)--V 0.185755 1.078525 14 (E)--V 0.220707 0.666481 15 (E)--V 0.220707 0.666481 16 (A1)--V 0.249682 1.207298 17 (E)--V 0.454987 1.389551 18 (E)--V 0.454987 1.389551 19 (A1)--V 0.478579 1.641620 20 (E)--V 0.652905 1.724251 21 (E)--V 0.652905 1.724251 22 (A1)--V 0.668594 2.061258 23 (A1)--V 0.788828 2.227736 24 (E)--V 0.801420 2.818152 25 (E)--V 0.801420 2.818152 26 (A1)--V 0.887458 2.303254 27 (E)--V 0.956658 2.076380 28 (E)--V 0.956658 2.076380 29 (A1)--V 0.999664 2.325864 30 (E)--V 1.184936 2.115830 31 (E)--V 1.184936 2.115830 32 (A1)--V 1.441652 2.589116 33 (E)--V 1.549185 2.505907 34 (E)--V 1.549185 2.505907 35 (A1)--V 1.661032 2.852279 36 (E)--V 1.761018 2.730426 37 (E)--V 1.761018 2.730426 38 (A2)--V 2.005176 2.906626 39 (A2)--V 2.086587 2.772372 40 (E)--V 2.181081 3.442005 41 (E)--V 2.181081 3.442005 42 (E)--V 2.270559 3.109755 43 (E)--V 2.270559 3.109755 44 (A1)--V 2.294579 3.615101 45 (E)--V 2.443406 3.302269 46 (E)--V 2.443406 3.302269 47 (A1)--V 2.448154 3.174736 48 (E)--V 2.692042 3.490765 49 (E)--V 2.692042 3.490765 50 (A1)--V 2.724426 3.721965 51 (E)--V 2.906859 3.974526 52 (E)--V 2.906859 3.974526 53 (A1)--V 3.040829 4.391789 54 (A1)--V 3.163877 5.631498 55 (E)--V 3.219134 4.594561 56 (E)--V 3.219134 4.594561 57 (E)--V 3.402021 5.213128 58 (E)--V 3.402021 5.213128 59 (A1)--V 3.636991 7.739609 60 (A1)--V 4.113608 9.216954 Total kinetic energy from orbitals= 8.236819044432D+01 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.943 Approx polarizability: 31.232 0.000 31.232 0.000 0.000 26.330 ******************************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: NH3BH3 Opt and Freq 2 Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05826 0.04401 2 H 1 S Ryd( 2S) 0.00014 0.80211 3 H 1 px Ryd( 2p) 0.00001 2.33180 4 H 1 py Ryd( 2p) 0.00029 2.90419 5 H 1 pz Ryd( 2p) 0.00008 2.33635 6 H 2 S Val( 1S) 1.05826 0.04401 7 H 2 S Ryd( 2S) 0.00014 0.80211 8 H 2 px Ryd( 2p) 0.00022 2.76109 9 H 2 py Ryd( 2p) 0.00008 2.47490 10 H 2 pz Ryd( 2p) 0.00008 2.33635 11 H 3 S Val( 1S) 1.05826 0.04401 12 H 3 S Ryd( 2S) 0.00014 0.80211 13 H 3 px Ryd( 2p) 0.00022 2.76109 14 H 3 py Ryd( 2p) 0.00008 2.47490 15 H 3 pz Ryd( 2p) 0.00008 2.33635 16 H 4 S Val( 1S) 0.56152 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00022 2.29811 19 H 4 py Ryd( 2p) 0.00056 2.91504 20 H 4 pz Ryd( 2p) 0.00031 2.37506 21 H 5 S Val( 1S) 0.56152 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00048 2.76081 24 H 5 py Ryd( 2p) 0.00031 2.45234 25 H 5 pz Ryd( 2p) 0.00031 2.37506 26 H 6 S Val( 1S) 0.56152 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00048 2.76081 29 H 6 py Ryd( 2p) 0.00031 2.45234 30 H 6 pz Ryd( 2p) 0.00031 2.37506 31 N 7 S Cor( 1S) 1.99973 -14.26079 32 N 7 S Val( 2S) 1.43830 -0.67177 33 N 7 S Ryd( 3S) 0.00104 1.39033 34 N 7 S Ryd( 4S) 0.00000 3.83691 35 N 7 px Val( 2p) 1.44429 -0.27993 36 N 7 px Ryd( 3p) 0.00046 0.76243 37 N 7 py Val( 2p) 1.44429 -0.27993 38 N 7 py Ryd( 3p) 0.00046 0.76243 39 N 7 pz Val( 2p) 1.62711 -0.30116 40 N 7 pz Ryd( 3p) 0.00337 0.79988 41 N 7 dxy Ryd( 3d) 0.00029 2.38777 42 N 7 dxz Ryd( 3d) 0.00111 2.16247 43 N 7 dyz Ryd( 3d) 0.00111 2.16247 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38777 45 N 7 dz2 Ryd( 3d) 0.00004 2.30113 46 B 8 S Cor( 1S) 1.99948 -6.58885 47 B 8 S Val( 2S) 0.85081 0.04308 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57316 50 B 8 px Val( 2p) 0.95400 0.11563 51 B 8 px Ryd( 3p) 0.00097 0.44947 52 B 8 py Val( 2p) 0.95400 0.11563 53 B 8 py Ryd( 3p) 0.00097 0.44947 54 B 8 pz Val( 2p) 0.40540 0.09583 55 B 8 pz Ryd( 3p) 0.00133 0.48332 56 B 8 dxy Ryd( 3d) 0.00093 1.98482 57 B 8 dxz Ryd( 3d) 0.00008 1.70364 58 B 8 dyz Ryd( 3d) 0.00008 1.70364 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98482 60 B 8 dz2 Ryd( 3d) 0.00143 1.93907 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05826 0.00052 1.05878 H 2 -0.05878 0.00000 1.05826 0.00052 1.05878 H 3 -0.05878 0.00000 1.05826 0.00052 1.05878 H 4 0.43629 0.00000 0.56152 0.00219 0.56371 H 5 0.43629 0.00000 0.56152 0.00219 0.56371 H 6 0.43629 0.00000 0.56152 0.00219 0.56371 N 7 -0.96192 1.99973 5.95400 0.00818 7.96192 B 8 -0.17061 1.99948 3.16422 0.00692 5.17061 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95496 0.04504 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95576 ( 99.684% of 14) ================== ============================ Total Lewis 17.95496 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03582 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99084) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 3. (1.99084) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3434 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3434 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 7. (1.99380) BD ( 1) N 7 - B 8 ( 81.88%) 0.9049* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.12%) 0.4257* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0000 -0.0347 0.1386 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.93%)p50.80( 98.07%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0301 0.0174 0.1386 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.80( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0301 0.0174 0.1386 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.80( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0416 0.2943 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.0000 0.1385 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0360 0.0208 0.2943 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 -0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0360 0.0208 0.2943 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00047) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6132 0.0000 0.0000 0.0000 0.0000 -0.1536 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0558 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0558 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.67( 97.57%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2439 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2439 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.74( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.28( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.85%)d16.10( 94.15%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.05%)d15.54( 93.95%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0034 0.0020 -0.0127 0.0157 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0034 0.0020 -0.0127 0.0157 57. (0.00813) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 58. (0.00813) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3434 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 59. (0.00813) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3434 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 60. (0.00525) BD*( 1) N 7 - B 8 ( 18.12%) 0.4257* N 7 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.88%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 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) H 1 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 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 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99084 -0.33985 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99084 -0.33985 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99084 -0.33985 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67485 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67485 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67485 60(g) 7. BD ( 1) N 7 - B 8 1.99380 -0.59799 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26066 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58891 60(g) 10. RY*( 1) H 1 0.00014 0.83245 11. RY*( 2) H 1 0.00001 2.33180 12. RY*( 3) H 1 0.00001 2.90660 13. RY*( 4) H 1 0.00001 2.30142 14. RY*( 1) H 2 0.00014 0.83245 15. RY*( 2) H 2 0.00001 2.76300 16. RY*( 3) H 2 0.00001 2.47539 17. RY*( 4) H 2 0.00001 2.30142 18. RY*( 1) H 3 0.00014 0.83245 19. RY*( 2) H 3 0.00001 2.76300 20. RY*( 3) H 3 0.00001 2.47539 21. RY*( 4) H 3 0.00001 2.30142 22. RY*( 1) H 4 0.00119 0.72013 23. RY*( 2) H 4 0.00022 2.29811 24. RY*( 3) H 4 0.00021 2.15123 25. RY*( 4) H 4 0.00001 2.96054 26. RY*( 1) H 5 0.00119 0.72013 27. RY*( 2) H 5 0.00022 2.29811 28. RY*( 3) H 5 0.00021 2.15123 29. RY*( 4) H 5 0.00001 2.96054 30. RY*( 1) H 6 0.00119 0.72013 31. RY*( 2) H 6 0.00022 2.29811 32. RY*( 3) H 6 0.00021 2.15123 33. RY*( 4) H 6 0.00001 2.96054 34. RY*( 1) N 7 0.00047 1.25795 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95470 38. RY*( 5) N 7 0.00000 3.82333 39. RY*( 6) N 7 0.00000 2.25329 40. RY*( 7) N 7 0.00000 0.76430 41. RY*( 8) N 7 0.00000 0.76589 42. RY*( 9) N 7 0.00000 2.25170 43. RY*( 10) N 7 0.00000 2.29929 44. RY*( 1) B 8 0.00100 0.54833 45. RY*( 2) B 8 0.00100 0.54833 46. RY*( 3) B 8 0.00067 0.60749 47. RY*( 4) B 8 0.00002 0.82439 48. RY*( 5) B 8 0.00000 3.51439 49. RY*( 6) B 8 0.00000 1.95247 50. RY*( 7) B 8 0.00000 1.63088 51. RY*( 8) B 8 0.00000 1.63820 52. RY*( 9) B 8 0.00000 1.94515 53. RY*( 10) B 8 0.00000 1.83601 54. BD*( 1) H 1 - B 8 0.00206 0.48723 55. BD*( 1) H 2 - B 8 0.00206 0.48723 56. BD*( 1) H 3 - B 8 0.00206 0.48723 57. BD*( 1) H 4 - N 7 0.00813 0.41826 58. BD*( 1) H 5 - N 7 0.00813 0.41826 59. BD*( 1) H 6 - N 7 0.00813 0.41826 60. BD*( 1) N 7 - B 8 0.00525 0.26777 ------------------------------- Total Lewis 17.95496 ( 99.7498%) Valence non-Lewis 0.03582 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (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 --- -0.1729 -0.0774 -0.0067 12.6109 12.7247 12.7338 Low frequencies --- 263.3402 633.0319 639.1340 Diagonal vibrational polarizability: 2.5443527 2.5443713 5.0208950 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 A2 A1 E Frequencies -- 263.3274 633.0319 639.1338 Red. masses -- 1.0078 4.9972 1.0452 Frc consts -- 0.0412 1.1799 0.2515 IR Inten -- 0.0000 13.9811 3.5360 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 639.1344 1069.2661 1069.2676 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2515 0.8991 0.8991 IR Inten -- 3.5336 40.5313 40.5335 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 7 7 -0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 8 5 -0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.4314 1203.3543 1203.3544 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9659 0.9050 0.9050 IR Inten -- 108.9269 3.4678 3.4685 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1329.3891 1676.4020 1676.4025 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2279 1.7477 1.7477 IR Inten -- 113.7687 27.5546 27.5548 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2472.0782 2532.2873 2532.2876 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6792 4.2225 4.2225 IR Inten -- 67.2416 231.2545 231.2298 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.1823 3581.2102 3581.2105 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2522 8.2522 IR Inten -- 2.5151 27.9735 27.9736 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55676 103.08936 103.08936 X 0.00000 0.87643 -0.48154 Y 0.00000 0.48154 0.87643 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52709 0.84018 0.84018 Rotational constants (GHZ): 73.49263 17.50657 17.50657 Zero-point vibrational energy 183996.1 (Joules/Mol) 43.97613 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.87 910.79 919.57 919.57 1538.43 (Kelvin) 1538.44 1721.40 1731.36 1731.36 1912.69 2411.97 2411.97 3556.76 3643.39 3643.39 4984.18 5152.56 5152.56 Zero-point correction= 0.070080 (Hartree/Particle) Thermal correction to Energy= 0.073924 Thermal correction to Enthalpy= 0.074868 Thermal correction to Gibbs Free Energy= 0.047617 Sum of electronic and zero-point Energies= -83.154610 Sum of electronic and thermal Energies= -83.150766 Sum of electronic and thermal Enthalpies= -83.149822 Sum of electronic and thermal Free Energies= -83.177073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.388 12.011 57.355 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.611 6.049 3.110 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.125237D-21 -21.902266 -50.431831 Total V=0 0.214992D+11 10.332423 23.791284 Vib (Bot) 0.954918D-32 -32.020034 -73.728852 Vib (Bot) 1 0.736392D+00 -0.132891 -0.305992 Vib (V=0) 0.163929D+01 0.214655 0.494262 Vib (V=0) 1 0.139010D+01 0.143045 0.329374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192763D+04 3.285025 7.564049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000006454 -0.000001981 2 1 0.000005590 -0.000003227 -0.000001981 3 1 -0.000005590 -0.000003227 -0.000001981 4 1 0.000000000 -0.000005825 0.000005314 5 1 0.000005045 0.000002913 0.000005314 6 1 -0.000005045 0.000002913 0.000005314 7 7 0.000000000 0.000000000 -0.000011383 8 5 0.000000000 0.000000000 0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011383 RMS 0.000004353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007344 RMS 0.000003602 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. ITU= 0 Eigenvalues --- 0.00172 0.03567 0.03567 0.04219 0.04219 Eigenvalues --- 0.08092 0.09040 0.09041 0.10277 0.15519 Eigenvalues --- 0.15519 0.19064 0.22185 0.22185 0.23120 Eigenvalues --- 0.44958 0.44958 0.45023 Angle between quadratic step and forces= 29.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.41D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28611 0.00001 0.00000 0.00003 0.00003 2.28613 R2 2.28611 0.00001 0.00000 0.00003 0.00003 2.28613 R3 2.28611 0.00001 0.00000 0.00003 0.00003 2.28613 R4 1.92459 0.00001 0.00000 0.00002 0.00002 1.92461 R5 1.92459 0.00001 0.00000 0.00002 0.00002 1.92461 R6 1.92459 0.00001 0.00000 0.00002 0.00002 1.92461 R7 3.15162 0.00000 0.00000 0.00002 0.00002 3.15165 A1 1.88287 0.00000 0.00000 -0.00003 -0.00003 1.88284 A2 1.88287 0.00000 0.00000 -0.00003 -0.00003 1.88284 A3 1.93764 0.00000 0.00000 0.00003 0.00003 1.93767 A4 1.88287 0.00000 0.00000 -0.00003 -0.00003 1.88284 A5 1.93764 0.00000 0.00000 0.00003 0.00003 1.93767 A6 1.93764 0.00000 0.00000 0.00003 0.00003 1.93767 A7 1.98752 0.00000 0.00000 0.00000 0.00000 1.98753 A8 1.98752 0.00000 0.00000 0.00000 0.00000 1.98753 A9 1.82551 0.00000 0.00000 0.00000 0.00000 1.82550 A10 1.98752 0.00000 0.00000 0.00000 0.00000 1.98753 A11 1.82551 0.00000 0.00000 0.00000 0.00000 1.82550 A12 1.82551 0.00000 0.00000 0.00000 0.00000 1.82550 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-7.750142D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6678 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8806 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8806 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0185 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8806 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0185 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0185 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8768 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8768 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5938 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8768 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5938 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5938 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-023|Freq|RB3LYP|6-31G(d,p)|B1H6N1|TSA1 16|01-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||NH3BH3 Opt and Freq 2||0,1|H,0.0000000055,1.170724 2386,-1.2444905985|H,1.0138769292,-0.5853621249,-1.2444905985|H,-1.013 8769347,-0.5853621154,-1.2444905985|H,-0.0000000045,-0.9506869243,1.09 33782619|H,0.8233190293,0.4753434575,1.0933782619|H,-0.8233190248,0.47 53434652,1.0933782619|N,0.,-0.0000000006,0.7280917841|B,0.,-0.00000000 06,-0.9396757646||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246903|R MSD=2.124e-010|RMSF=4.353e-006|ZeroPoint=0.0700804|Thermal=0.0739242|D ipole=0.,0.,2.189116|DipoleDeriv=-0.1045135,0.,0.,0.,-0.4050935,0.0880 657,0.,-0.0138881,-0.1964314,-0.3299635,0.1301454,0.0762434,0.1301579, 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Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 19:02:00 2019.