Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------ Optimisation ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -3.82574 0.33308 0. B -1.9082 0.20726 0. H -4.6852 0.38947 -0.82113 H -4.70942 0.39106 0.7949 H -2.80898 1.15871 0. H -2.92535 -0.61828 0. H -1.0804 0.15294 -0.85317 H -0.95129 0.14447 0.70461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.19 estimate D2E/DX2 ! ! R2 R(1,4) 1.19 estimate D2E/DX2 ! ! R3 R(1,5) 1.3098 estimate D2E/DX2 ! ! R4 R(1,6) 1.3099 estimate D2E/DX2 ! ! R5 R(2,5) 1.3102 estimate D2E/DX2 ! ! R6 R(2,6) 1.31 estimate D2E/DX2 ! ! R7 R(2,7) 1.19 estimate D2E/DX2 ! ! R8 R(2,8) 1.19 estimate D2E/DX2 ! ! A1 A(3,1,4) 85.5432 estimate D2E/DX2 ! ! A2 A(3,1,5) 122.0593 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0645 estimate D2E/DX2 ! ! A4 A(4,1,5) 123.076 estimate D2E/DX2 ! ! A5 A(4,1,6) 123.0814 estimate D2E/DX2 ! ! A6 A(5,1,6) 85.6535 estimate D2E/DX2 ! ! A7 A(5,2,6) 85.6304 estimate D2E/DX2 ! ! A8 A(5,2,7) 120.7567 estimate D2E/DX2 ! ! A9 A(5,2,8) 126.2393 estimate D2E/DX2 ! ! A10 A(6,2,7) 120.7543 estimate D2E/DX2 ! ! A11 A(6,2,8) 126.2363 estimate D2E/DX2 ! ! A12 A(7,2,8) 82.11 estimate D2E/DX2 ! ! A13 A(1,5,2) 94.3558 estimate D2E/DX2 ! ! A14 A(1,6,2) 94.3603 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -125.493 estimate D2E/DX2 ! ! D2 D(4,1,5,2) 127.1401 estimate D2E/DX2 ! ! D3 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 125.4884 estimate D2E/DX2 ! ! D5 D(4,1,6,2) -127.1355 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 123.4573 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -132.7672 estimate D2E/DX2 ! ! D10 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,6,1) -123.4595 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 132.7695 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.825745 0.333077 0.000000 2 5 0 -1.908201 0.207258 0.000000 3 1 0 -4.685204 0.389470 -0.821127 4 1 0 -4.709418 0.391059 0.794895 5 1 0 -2.808979 1.158707 0.000000 6 1 0 -2.925351 -0.618276 0.000000 7 1 0 -1.080404 0.152943 -0.853171 8 1 0 -0.951287 0.144471 0.704608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.921667 0.000000 3 H 1.190000 2.901585 0.000000 4 H 1.190000 2.917612 1.616204 0.000000 5 H 1.309762 1.310211 2.187738 2.198366 0.000000 6 H 1.309879 1.310000 2.187896 2.198526 1.780789 7 H 2.880494 1.190000 3.612694 3.992815 2.174266 8 H 2.965561 1.190000 4.041043 3.767295 2.230732 6 7 8 6 H 0.000000 7 H 2.174054 0.000000 8 H 2.230512 1.563144 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.963467 -0.004011 -0.000013 2 5 0 0.958150 -0.017801 0.000005 3 1 0 -1.818860 0.823275 -0.000022 4 1 0 -1.854722 -0.792531 -0.000021 5 1 0 -0.002973 -0.010903 0.890425 6 1 0 -0.002733 -0.010906 -0.890364 7 1 0 1.793829 0.829395 0.000012 8 1 0 1.912041 -0.729272 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 121.8808143 14.1747534 13.8066848 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.9268077277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.99D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2135300418 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.79122 -6.79105 -0.66267 -0.50217 -0.44894 Alpha occ. eigenvalues -- -0.40957 -0.32583 -0.28177 Alpha virt. eigenvalues -- -0.04917 0.04765 0.08279 0.12955 0.17458 Alpha virt. eigenvalues -- 0.21982 0.24297 0.26188 0.37832 0.37844 Alpha virt. eigenvalues -- 0.38401 0.40102 0.44530 0.53097 0.58472 Alpha virt. eigenvalues -- 0.65402 0.81635 0.81677 0.85525 0.94737 Alpha virt. eigenvalues -- 0.97730 1.01246 1.07139 1.22263 1.24665 Alpha virt. eigenvalues -- 1.33256 1.41249 1.47313 1.64494 1.75080 Alpha virt. eigenvalues -- 1.75850 1.93282 1.97506 2.26059 2.27019 Alpha virt. eigenvalues -- 2.31736 2.32884 2.36960 2.37929 2.39763 Alpha virt. eigenvalues -- 2.52914 2.59018 2.71605 2.91413 2.94959 Alpha virt. eigenvalues -- 3.06128 3.08085 3.12578 3.24497 3.28992 Alpha virt. eigenvalues -- 3.54163 3.80449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.79122 -6.79105 -0.66267 -0.50217 -0.44894 1 1 B 1S 0.94020 -0.31887 -0.13046 0.11826 0.05397 2 2S 0.05232 -0.01721 0.22698 -0.20254 -0.08249 3 2PX 0.00178 -0.00133 0.12852 0.13116 0.29616 4 2PY -0.00004 -0.00001 -0.00047 -0.00146 -0.00557 5 2PZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 6 3S -0.02101 0.00644 0.12780 -0.17874 -0.06353 7 3PX -0.00036 0.00217 0.00666 0.02696 0.04615 8 3PY 0.00005 0.00028 -0.00070 0.00069 -0.00210 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00882 0.00167 0.02185 -0.00311 0.00510 11 4YY -0.00928 0.00303 -0.00926 -0.00437 -0.01231 12 4ZZ -0.00888 0.00279 -0.00143 0.00466 0.00919 13 4XY 0.00001 0.00001 -0.00049 0.00017 -0.00047 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 B 1S 0.31876 0.94022 -0.13047 -0.12236 0.04000 17 2S 0.01815 0.05190 0.22699 0.20906 -0.05875 18 2PX -0.00002 -0.00215 -0.12748 0.16029 -0.28410 19 2PY 0.00000 -0.00005 0.00338 0.00862 -0.00675 20 2PZ 0.00000 0.00000 -0.00002 -0.00002 -0.00004 21 3S -0.00757 -0.02009 0.12715 0.18066 -0.03803 22 3PX -0.00158 0.00169 -0.00594 0.03023 -0.03974 23 3PY -0.00028 -0.00057 0.00000 0.00080 -0.00062 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX -0.00405 -0.00796 0.02231 0.00388 0.00419 26 4YY -0.00324 -0.00920 -0.00943 0.00448 -0.01078 27 4ZZ -0.00320 -0.00877 -0.00140 -0.00559 0.00889 28 4XY 0.00000 -0.00009 0.00012 0.00025 0.00017 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00034 0.00018 0.05182 -0.14322 -0.15853 32 2S 0.00372 -0.00029 0.02136 -0.09680 -0.13855 33 3PX 0.00048 -0.00017 0.00297 -0.00378 -0.00243 34 3PY -0.00028 -0.00011 -0.00230 0.00748 0.00855 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00036 0.00019 0.05110 -0.14419 -0.15903 37 2S 0.00377 0.00006 0.02015 -0.09670 -0.14028 38 3PX 0.00049 -0.00013 0.00299 -0.00418 -0.00285 39 3PY 0.00025 0.00012 0.00213 -0.00735 -0.00842 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00111 -0.00054 0.19104 -0.00485 0.10246 42 2S 0.00444 0.00212 0.09334 -0.00242 0.06184 43 3PX 0.00021 -0.00042 -0.00001 0.00801 0.00054 44 3PY 0.00001 0.00001 -0.00013 0.00006 -0.00029 45 3PZ 0.00019 0.00010 -0.01282 0.00032 -0.00594 46 6 H 1S -0.00111 -0.00054 0.19107 -0.00477 0.10252 47 2S 0.00444 0.00212 0.09335 -0.00236 0.06190 48 3PX 0.00021 -0.00042 -0.00001 0.00801 0.00054 49 3PY 0.00001 0.00001 -0.00013 0.00006 -0.00029 50 3PZ -0.00019 -0.00010 0.01282 -0.00031 0.00595 51 7 H 1S -0.00009 -0.00038 0.05347 0.15770 -0.14007 52 2S 0.00231 0.00319 0.02176 0.10826 -0.12589 53 3PX -0.00017 -0.00051 -0.00298 -0.00345 0.00132 54 3PY -0.00025 -0.00016 -0.00258 -0.00873 0.00807 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00001 -0.00048 0.04991 0.16197 -0.15002 57 2S 0.00202 0.00249 0.01985 0.11089 -0.13488 58 3PX -0.00021 -0.00042 -0.00272 -0.00499 0.00320 59 3PY 0.00024 0.00003 0.00173 0.00823 -0.00802 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.40957 -0.32583 -0.28177 -0.04917 0.04765 1 1 B 1S 0.00001 0.00087 0.00067 -0.00001 0.14954 2 2S -0.00001 -0.00137 -0.00229 0.00002 -0.18224 3 2PX 0.00007 0.00298 -0.00879 0.00004 -0.25467 4 2PY 0.00000 0.32872 -0.27021 0.00000 -0.01006 5 2PZ 0.26270 0.00000 0.00000 -0.40258 0.00004 6 3S -0.00003 -0.00190 0.00064 0.00005 -1.42711 7 3PX 0.00001 -0.00084 0.00189 0.00006 -0.46998 8 3PY 0.00000 0.15577 -0.08635 0.00000 -0.06858 9 3PZ 0.05782 0.00000 0.00000 -0.50799 0.00013 10 4XX 0.00000 -0.00082 0.00073 0.00001 0.01478 11 4YY 0.00000 0.00081 -0.00069 0.00000 -0.00261 12 4ZZ 0.00001 -0.00009 -0.00032 0.00000 -0.03125 13 4XY 0.00000 -0.00893 0.02437 0.00000 -0.00875 14 4XZ 0.03351 0.00000 0.00000 0.00089 0.00000 15 4YZ -0.00030 0.00000 0.00000 -0.00003 0.00000 16 2 B 1S 0.00000 0.00286 0.00183 -0.00001 -0.15359 17 2S 0.00000 -0.00574 -0.00250 0.00001 0.17940 18 2PX 0.00001 -0.00785 -0.00957 -0.00003 -0.24020 19 2PY 0.00000 0.28183 0.32086 0.00000 -0.04717 20 2PZ 0.26226 0.00000 0.00000 0.40281 0.00004 21 3S 0.00003 -0.00384 -0.00794 0.00004 1.47771 22 3PX 0.00000 -0.00555 0.00087 -0.00006 -0.44815 23 3PY 0.00000 0.14104 0.11719 0.00000 -0.11219 24 3PZ 0.05774 0.00000 0.00000 0.51049 0.00014 25 4XX 0.00000 -0.00215 -0.00291 0.00001 -0.01801 26 4YY 0.00000 0.00259 0.00351 0.00000 0.00487 27 4ZZ 0.00000 -0.00028 -0.00028 0.00000 0.03080 28 4XY 0.00000 0.00492 0.02494 0.00000 0.00895 29 4XZ -0.03335 0.00000 0.00000 0.00129 0.00000 30 4YZ 0.00016 0.00000 0.00000 0.00023 0.00000 31 3 H 1S -0.00004 0.16744 -0.16436 0.00000 0.08946 32 2S -0.00003 0.17293 -0.22265 0.00001 0.44827 33 3PX 0.00000 0.00672 -0.00539 0.00000 -0.01056 34 3PY 0.00000 -0.00091 -0.00050 0.00000 -0.00396 35 3PZ 0.00372 0.00000 0.00000 -0.01149 0.00000 36 4 H 1S -0.00004 -0.16541 0.16519 0.00000 0.05387 37 2S -0.00003 -0.17329 0.22754 0.00000 0.26240 38 3PX 0.00000 -0.00682 0.00534 0.00000 -0.00928 39 3PY 0.00000 -0.00053 -0.00065 0.00000 0.00521 40 3PZ 0.00372 0.00000 0.00000 -0.01154 0.00000 41 5 H 1S 0.26706 -0.00158 -0.00254 0.00002 -0.00416 42 2S 0.28571 -0.00417 -0.00358 -0.00158 -0.00491 43 3PX 0.00000 0.00003 0.00018 0.01836 0.02284 44 3PY -0.00021 0.01092 0.00102 -0.00016 -0.00383 45 3PZ -0.00657 0.00000 0.00002 -0.00002 0.00025 46 6 H 1S -0.26703 -0.00158 -0.00254 -0.00009 -0.00407 47 2S -0.28569 -0.00417 -0.00358 0.00145 -0.00470 48 3PX 0.00000 0.00003 0.00018 -0.01836 0.02284 49 3PY 0.00021 0.01092 0.00102 0.00016 -0.00383 50 3PZ -0.00656 0.00000 -0.00002 -0.00002 -0.00024 51 7 H 1S 0.00001 0.13908 0.19203 0.00000 -0.04068 52 2S 0.00001 0.14198 0.25643 0.00001 -0.23037 53 3PX 0.00000 -0.00574 -0.00642 0.00000 -0.00970 54 3PY 0.00000 -0.00101 0.00005 0.00000 0.00451 55 3PZ 0.00369 0.00000 0.00000 0.01142 0.00000 56 8 H 1S 0.00001 -0.13512 -0.18303 0.00000 -0.10684 57 2S 0.00001 -0.13873 -0.24955 0.00001 -0.50701 58 3PX 0.00000 0.00618 0.00667 0.00000 -0.01094 59 3PY 0.00000 0.00028 0.00178 0.00000 -0.00562 60 3PZ 0.00382 0.00000 0.00000 0.01189 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.08279 0.12955 0.17458 0.21982 0.24297 1 1 B 1S -0.02897 0.03498 -0.00002 -0.11111 -0.00709 2 2S 0.02321 -0.13229 0.00001 0.21874 -0.00589 3 2PX 0.03176 -0.21635 -0.00004 -0.27064 -0.08994 4 2PY -0.17703 -0.00644 -0.00001 0.03439 0.45896 5 2PZ 0.00000 -0.00007 0.10869 0.00001 0.00000 6 3S 0.31974 -0.32853 0.00057 2.26467 0.15006 7 3PX 0.14242 -1.12140 -0.00018 -0.45262 -0.43608 8 3PY -0.66658 -0.02740 -0.00003 0.05727 1.09403 9 3PZ -0.00002 -0.00040 1.29718 0.00008 0.00000 10 4XX -0.00532 -0.04294 0.00000 0.02374 -0.00397 11 4YY 0.00326 -0.01724 0.00000 0.02512 -0.00058 12 4ZZ 0.00390 0.02490 0.00001 0.00881 0.00113 13 4XY -0.05647 -0.00183 0.00000 0.00138 0.00153 14 4XZ 0.00000 0.00001 -0.04611 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00049 0.00000 0.00000 16 2 B 1S 0.02369 0.03871 0.00003 -0.10505 0.01462 17 2S -0.03013 -0.13401 -0.00002 0.21342 -0.08033 18 2PX 0.04085 0.21443 0.00002 0.27937 -0.07833 19 2PY -0.17479 0.00099 0.00001 -0.00804 -0.45058 20 2PZ -0.00001 -0.00002 0.10694 0.00002 0.00000 21 3S 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0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00005 -0.00006 0.00000 0.00000 0.00001 51 7 H 1S -0.00003 -0.00077 0.00001 0.00000 0.00000 52 2S -0.00146 -0.00385 0.00008 0.00008 -0.00002 53 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 56 8 H 1S -0.00003 -0.00049 0.00000 0.00000 0.00000 57 2S -0.00125 -0.00251 0.00007 0.00006 -0.00002 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.23671 47 2S 0.13230 0.18844 48 3PX 0.00000 0.00000 0.00013 49 3PY 0.00000 0.00000 0.00000 0.00024 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 51 7 H 1S -0.00003 -0.00077 0.00001 0.00000 0.00000 52 2S -0.00146 -0.00385 0.00008 0.00008 -0.00002 53 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 56 8 H 1S -0.00003 -0.00049 0.00000 0.00000 0.00000 57 2S -0.00125 -0.00252 0.00007 0.00006 -0.00002 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20713 52 2S 0.13805 0.22795 53 3PX 0.00000 0.00000 0.00019 54 3PY 0.00000 0.00000 0.00000 0.00030 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 56 8 H 1S -0.00041 -0.01198 0.00001 0.00027 0.00000 57 2S -0.01247 -0.05369 0.00003 0.00050 0.00000 58 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 59 3PY 0.00030 0.00062 0.00000 0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20598 57 2S 0.13641 0.22483 58 3PX 0.00000 0.00000 0.00025 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 B 1S 1.99099 2 2S 0.54645 3 2PX 0.54820 4 2PY 0.69044 5 2PZ 0.30891 6 3S 0.38193 7 3PX 0.08482 8 3PY 0.30288 9 3PZ 0.08172 10 4XX 0.02467 11 4YY -0.00041 12 4ZZ -0.00832 13 4XY 0.01300 14 4XZ 0.01866 15 4YZ 0.00000 16 2 B 1S 1.99093 17 2S 0.54337 18 2PX 0.55403 19 2PY 0.69225 20 2PZ 0.30811 21 3S 0.37352 22 3PX 0.07985 23 3PY 0.31115 24 3PZ 0.08156 25 4XX 0.02685 26 4YY -0.00200 27 4ZZ -0.00824 28 4XY 0.01250 29 4XZ 0.01856 30 4YZ 0.00000 31 3 H 1S 0.51292 32 2S 0.48624 33 3PX 0.00322 34 3PY 0.00379 35 3PZ 0.00044 36 4 H 1S 0.51286 37 2S 0.49031 38 3PX 0.00338 39 3PY 0.00365 40 3PZ 0.00043 41 5 H 1S 0.55844 42 2S 0.43031 43 3PX 0.00145 44 3PY 0.00285 45 3PZ 0.00581 46 6 H 1S 0.55845 47 2S 0.43029 48 3PX 0.00145 49 3PY 0.00286 50 3PZ 0.00581 51 7 H 1S 0.51356 52 2S 0.49020 53 3PX 0.00309 54 3PY 0.00412 55 3PZ 0.00044 56 8 H 1S 0.50969 57 2S 0.48960 58 3PX 0.00375 59 3PY 0.00378 60 3PZ 0.00043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.624495 0.162304 0.399295 0.397014 0.207481 0.207414 2 B 0.162304 3.627409 -0.006600 -0.008483 0.208333 0.208400 3 H 0.399295 -0.006600 0.694155 -0.069796 -0.004977 -0.004972 4 H 0.397014 -0.008483 -0.069796 0.702318 -0.005226 -0.005221 5 H 0.207481 0.208333 -0.004977 -0.005226 0.690621 -0.087333 6 H 0.207414 0.208400 -0.004972 -0.005221 -0.087333 0.690616 7 H -0.007253 0.396011 -0.001253 0.000879 -0.005913 -0.005918 8 H -0.006804 0.395058 0.000757 -0.000854 -0.004125 -0.004129 7 8 1 B -0.007253 -0.006804 2 B 0.396011 0.395058 3 H -0.001253 0.000757 4 H 0.000879 -0.000854 5 H -0.005913 -0.004125 6 H -0.005918 -0.004129 7 H 0.711692 -0.076832 8 H -0.076832 0.704179 Mulliken charges: 1 1 B 0.016055 2 B 0.017567 3 H -0.006609 4 H -0.010630 5 H 0.001138 6 H 0.001143 7 H -0.011413 8 H -0.007250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.001097 2 B -0.001097 Electronic spatial extent (au): = 134.3073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0126 Y= -0.0408 Z= 0.0000 Tot= 0.0427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9161 YY= -18.9926 ZZ= -15.2126 XY= -0.0235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1243 YY= -1.9521 ZZ= 1.8278 XY= -0.0235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3071 YYY= 0.0517 ZZZ= -0.0001 XYY= -0.1624 XXY= 0.2388 XXZ= 0.0000 XZZ= 0.0041 YZZ= 0.0081 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -147.2641 YYYY= -39.4843 ZZZZ= -24.3185 XXXY= 0.0417 XXXZ= -0.0007 YYYX= 0.0571 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -35.5903 XXZZ= -29.3956 YYZZ= -10.7947 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0047 N-N= 3.092680772775D+01 E-N=-1.823925411552D+02 KE= 5.255480921008D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.791223 10.797425 2 O -6.791050 10.798952 3 O -0.662670 0.859783 4 O -0.502170 0.867705 5 O -0.448937 0.765453 6 O -0.409571 0.708919 7 O -0.325830 0.696724 8 O -0.281771 0.782445 9 V -0.049171 0.814948 10 V 0.047647 1.363566 11 V 0.082792 0.709985 12 V 0.129547 0.697980 13 V 0.174577 0.694863 14 V 0.219819 1.054177 15 V 0.242971 1.030501 16 V 0.261876 0.936816 17 V 0.378324 1.343302 18 V 0.378438 1.470087 19 V 0.384014 1.038192 20 V 0.401025 1.101456 21 V 0.445301 1.507868 22 V 0.530970 1.245363 23 V 0.584723 1.441219 24 V 0.654018 1.502235 25 V 0.816352 1.849826 26 V 0.816771 1.793226 27 V 0.855245 2.036733 28 V 0.947374 2.069965 29 V 0.977300 2.295927 30 V 1.012461 2.414803 31 V 1.071390 1.915193 32 V 1.222635 2.070256 33 V 1.246655 2.291496 34 V 1.332556 2.267021 35 V 1.412488 2.392946 36 V 1.473126 2.591612 37 V 1.644942 2.771763 38 V 1.750796 2.830379 39 V 1.758499 2.784269 40 V 1.932821 3.004499 41 V 1.975057 2.788273 42 V 2.260592 3.068307 43 V 2.270190 3.066126 44 V 2.317360 3.199875 45 V 2.328842 3.121176 46 V 2.369599 3.228224 47 V 2.379287 3.270605 48 V 2.397634 3.245321 49 V 2.529141 3.383827 50 V 2.590181 3.569690 51 V 2.716047 4.171348 52 V 2.914130 4.024531 53 V 2.949588 4.500751 54 V 3.061276 4.154266 55 V 3.080846 4.271527 56 V 3.125776 4.777880 57 V 3.244970 4.937070 58 V 3.289924 4.523438 59 V 3.541634 7.143029 60 V 3.804489 7.255941 Total kinetic energy from orbitals= 5.255480921008D+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: Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99906 -6.71205 2 B 1 S Val( 2S) 0.78572 -0.05949 3 B 1 S Ryd( 3S) 0.00131 0.61535 4 B 1 S Ryd( 4S) 0.00001 3.47991 5 B 1 px Val( 2p) 0.79002 0.07565 6 B 1 px Ryd( 3p) 0.00080 0.42635 7 B 1 py Val( 2p) 1.08189 -0.00980 8 B 1 py Ryd( 3p) 0.00063 0.48051 9 B 1 pz Val( 2p) 0.46447 -0.00808 10 B 1 pz Ryd( 3p) 0.00090 0.39617 11 B 1 dxy Ryd( 3d) 0.00092 2.01586 12 B 1 dxz Ryd( 3d) 0.00159 1.89008 13 B 1 dyz Ryd( 3d) 0.00000 1.37868 14 B 1 dx2y2 Ryd( 3d) 0.00092 1.78537 15 B 1 dz2 Ryd( 3d) 0.00034 1.76070 16 B 2 S Cor( 1S) 1.99903 -6.71299 17 B 2 S Val( 2S) 0.77399 -0.06054 18 B 2 S Ryd( 3S) 0.00117 0.60495 19 B 2 S Ryd( 4S) 0.00001 3.48088 20 B 2 px Val( 2p) 0.80200 0.07728 21 B 2 px Ryd( 3p) 0.00077 0.44718 22 B 2 py Val( 2p) 1.09589 -0.01466 23 B 2 py Ryd( 3p) 0.00068 0.48284 24 B 2 pz Val( 2p) 0.46373 -0.00890 25 B 2 pz Ryd( 3p) 0.00106 0.39694 26 B 2 dxy Ryd( 3d) 0.00090 1.99223 27 B 2 dxz Ryd( 3d) 0.00157 1.89639 28 B 2 dyz Ryd( 3d) 0.00000 1.37496 29 B 2 dx2y2 Ryd( 3d) 0.00095 1.80543 30 B 2 dz2 Ryd( 3d) 0.00035 1.77182 31 H 3 S Val( 1S) 0.96105 0.01465 32 H 3 S Ryd( 2S) 0.00063 0.73212 33 H 3 px Ryd( 2p) 0.00027 2.59175 34 H 3 py Ryd( 2p) 0.00018 2.61352 35 H 3 pz Ryd( 2p) 0.00000 2.22621 36 H 4 S Val( 1S) 0.96192 0.01480 37 H 4 S Ryd( 2S) 0.00064 0.73245 38 H 4 px Ryd( 2p) 0.00028 2.61515 39 H 4 py Ryd( 2p) 0.00017 2.58361 40 H 4 pz Ryd( 2p) 0.00000 2.22745 41 H 5 S Val( 1S) 0.94276 -0.02603 42 H 5 S Ryd( 2S) 0.00067 0.74752 43 H 5 px Ryd( 2p) 0.00003 2.66264 44 H 5 py Ryd( 2p) 0.00018 2.13485 45 H 5 pz Ryd( 2p) 0.00076 2.65404 46 H 6 S Val( 1S) 0.94278 -0.02601 47 H 6 S Ryd( 2S) 0.00067 0.74751 48 H 6 px Ryd( 2p) 0.00003 2.66274 49 H 6 py Ryd( 2p) 0.00018 2.13487 50 H 6 pz Ryd( 2p) 0.00076 2.65407 51 H 7 S Val( 1S) 0.95988 0.01490 52 H 7 S Ryd( 2S) 0.00069 0.73454 53 H 7 px Ryd( 2p) 0.00026 2.57631 54 H 7 py Ryd( 2p) 0.00022 2.62272 55 H 7 pz Ryd( 2p) 0.00000 2.22532 56 H 8 S Val( 1S) 0.95285 0.01402 57 H 8 S Ryd( 2S) 0.00095 0.72893 58 H 8 px Ryd( 2p) 0.00032 2.66156 59 H 8 py Ryd( 2p) 0.00018 2.51787 60 H 8 pz Ryd( 2p) 0.00000 2.22851 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.12858 1.99906 3.12209 0.00743 5.12858 B 2 -0.14209 1.99903 3.13561 0.00745 5.14209 H 3 0.03787 0.00000 0.96105 0.00109 0.96213 H 4 0.03699 0.00000 0.96192 0.00109 0.96301 H 5 0.05559 0.00000 0.94276 0.00164 0.94441 H 6 0.05558 0.00000 0.94278 0.00164 0.94442 H 7 0.03895 0.00000 0.95988 0.00117 0.96105 H 8 0.04570 0.00000 0.95285 0.00145 0.95430 ======================================================================= * Total * 0.00000 3.99809 11.97895 0.02296 16.00000 Natural Population -------------------------------------------------------- Core 3.99809 ( 99.9522% of 4) Valence 11.97895 ( 99.8246% of 12) Natural Minimal Basis 15.97704 ( 99.8565% of 16) Natural Rydberg Basis 0.02296 ( 0.1435% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.79)2p( 2.34) B 2 [core]2S( 0.77)2p( 2.36) H 3 1S( 0.96) H 4 1S( 0.96) H 5 1S( 0.94) H 6 1S( 0.94) H 7 1S( 0.96) H 8 1S( 0.95) 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 13.84726 2.15274 2 4 0 2 2 4 0.60 2(2) 1.90 13.84726 2.15274 2 4 0 2 2 4 0.60 3(1) 1.80 13.84726 2.15274 2 4 0 2 2 4 0.60 4(2) 1.80 13.84726 2.15274 2 4 0 2 2 4 0.60 5(1) 1.70 13.84726 2.15274 2 4 0 2 2 4 0.60 6(2) 1.70 13.84726 2.15274 2 4 0 2 2 4 0.60 7(1) 1.60 13.84726 2.15274 2 4 0 2 2 4 0.60 8(2) 1.60 13.84726 2.15274 2 4 0 2 2 4 0.60 9(1) 1.50 13.84726 2.15274 2 4 0 2 2 4 0.60 10(2) 1.50 13.84726 2.15274 2 4 0 2 2 4 0.60 11(1) 1.90 13.84726 2.15274 2 4 0 2 2 4 0.60 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99808 ( 99.952% of 4) Valence Lewis 9.84918 ( 82.076% of 12) ================== ============================ Total Lewis 13.84726 ( 86.545% of 16) ----------------------------------------------------- Valence non-Lewis 2.14488 ( 13.406% of 16) Rydberg non-Lewis 0.00786 ( 0.049% of 16) ================== ============================ Total non-Lewis 2.15274 ( 13.455% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99035) BD ( 1) B 1 - H 3 ( 51.90%) 0.7204* B 1 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0002 -0.5328 -0.0129 -0.0003 0.4493 0.0050 -0.7164 0.0149 0.0000 0.0000 0.0185 0.0000 0.0000 0.0006 0.0123 ( 48.10%) 0.6936* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0000 -0.0151 0.0116 0.0000 2. (1.99157) BD ( 1) B 1 - H 4 ( 51.89%) 0.7204* B 1 s( 28.62%)p 2.49( 71.33%)d 0.00( 0.05%) 0.0002 -0.5349 -0.0130 -0.0004 0.4771 0.0052 0.6967 -0.0151 0.0000 0.0000 -0.0186 0.0000 0.0000 -0.0012 0.0125 ( 48.11%) 0.6936* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0000 -0.0156 -0.0111 0.0000 3. (1.98977) BD ( 1) B 2 - H 7 ( 51.96%) 0.7208* B 2 s( 26.34%)p 2.79( 73.61%)d 0.00( 0.05%) -0.0002 0.5131 0.0137 0.0001 0.4351 0.0069 0.7393 -0.0138 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0011 -0.0130 ( 48.04%) 0.6931* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 -0.0144 -0.0125 0.0000 4. (1.99047) BD ( 1) B 2 - H 8 ( 52.35%) 0.7236* B 2 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) -0.0002 0.5405 0.0114 0.0005 0.5052 0.0027 -0.6721 0.0159 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0056 -0.0124 ( 47.65%) 0.6903* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0167 0.0098 0.0000 5. (1.99905) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99903) CR ( 1) B 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.58725) LP*( 1) B 1 s( 43.02%)p 1.32( 56.82%)d 0.00( 0.16%) 0.0000 0.6549 -0.0364 -0.0010 0.7537 -0.0063 -0.0138 0.0022 0.0006 0.0000 -0.0016 0.0000 0.0000 0.0394 -0.0058 8. (0.46696) LP*( 2) B 1 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0004 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.9973 -0.0439 0.0000 -0.0584 0.0006 0.0000 0.0000 9. (0.59124) LP*( 1) B 2 s( 44.45%)p 1.25( 55.39%)d 0.00( 0.16%) 0.0000 0.6658 -0.0339 -0.0009 -0.7438 0.0093 -0.0239 -0.0012 -0.0005 0.0000 0.0007 0.0000 0.0000 0.0394 -0.0057 10. (0.46636) LP*( 2) B 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0003 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.9972 0.0477 0.0000 -0.0580 0.0003 0.0000 0.0000 11. (0.94350) LP ( 1) H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 -0.0006 -0.0279 12. (0.94352) LP ( 1) H 6 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0000 0.0000 -0.0006 0.0279 13. (0.00092) RY*( 1) B 1 s( 18.77%)p 4.23( 79.40%)d 0.10( 1.83%) 0.0000 -0.0062 0.4257 -0.0799 0.0181 -0.8907 -0.0002 0.0206 0.0000 -0.0001 -0.0149 0.0000 0.0000 -0.0160 -0.1335 14. (0.00041) RY*( 2) B 1 s( 0.16%)p99.99( 43.98%)d99.99( 55.86%) 0.0000 0.0011 0.0401 -0.0023 0.0011 0.0153 -0.0337 -0.6621 0.0000 0.0000 -0.7474 0.0000 0.0000 -0.0017 0.0085 15. (0.00001) RY*( 3) B 1 s( 0.07%)p12.55( 0.93%)d99.99( 99.00%) 16. (0.00000) RY*( 4) B 1 s( 72.71%)p 0.28( 20.25%)d 0.10( 7.04%) 17. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY*( 6) B 1 s( 99.48%)p 0.01( 0.51%)d 0.00( 0.01%) 19. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 20. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 9) B 1 s( 0.01%)p99.99( 55.22%)d99.99( 44.77%) 22. (0.00001) RY*(10) B 1 s( 8.75%)p 0.00( 0.02%)d10.43( 91.23%) 23. (0.00084) RY*( 1) B 2 s( 16.96%)p 4.78( 80.98%)d 0.12( 2.06%) 0.0000 -0.0082 0.4035 -0.0821 -0.0139 0.8987 -0.0062 -0.0436 0.0000 0.0001 0.0359 0.0000 0.0000 -0.0177 -0.1377 24. (0.00045) RY*( 2) B 2 s( 0.17%)p99.99( 51.50%)d99.99( 48.33%) 0.0000 0.0020 0.0404 0.0054 0.0010 -0.0782 -0.0327 -0.7126 0.0000 0.0000 0.6949 0.0000 0.0000 -0.0131 0.0141 25. (0.00000) RY*( 3) B 2 s( 82.99%)p 0.20( 16.77%)d 0.00( 0.23%) 26. (0.00001) RY*( 4) B 2 s( 2.17%)p 0.10( 0.21%)d44.97( 97.62%) 27. (0.00000) RY*( 5) B 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) B 2 s( 0.00%)p 1.00( 48.61%)d 1.06( 51.39%) 29. (0.00000) RY*( 7) B 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 30. (0.00000) RY*( 8) B 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 9) B 2 s( 97.35%)p 0.01( 0.57%)d 0.02( 2.08%) 32. (0.00001) RY*(10) B 2 s( 0.34%)p 4.75( 1.62%)d99.99( 98.04%) 33. (0.00068) RY*( 1) H 3 s( 92.33%)p 0.08( 7.67%) 0.0011 0.9609 -0.2126 -0.1775 0.0000 34. (0.00005) RY*( 2) H 3 s( 7.67%)p12.04( 92.33%) 35. (0.00000) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 36. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 37. (0.00069) RY*( 1) H 4 s( 92.21%)p 0.08( 7.79%) 0.0012 0.9603 -0.2072 0.1870 0.0000 38. (0.00005) RY*( 2) H 4 s( 7.79%)p11.83( 92.21%) 39. (0.00000) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 40. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00069) RY*( 1) H 5 s( 97.80%)p 0.02( 2.20%) -0.0041 0.9889 0.0012 0.0256 -0.1461 42. (0.00018) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) -0.0018 0.0195 0.0129 -0.9988 -0.0429 43. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 4) H 5 s( 2.24%)p43.71( 97.76%) 45. (0.00069) RY*( 1) H 6 s( 97.80%)p 0.02( 2.20%) -0.0041 0.9889 0.0011 0.0256 0.1461 46. (0.00018) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) -0.0018 0.0195 0.0129 -0.9988 0.0429 47. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 4) H 6 s( 2.24%)p43.70( 97.76%) 49. (0.00076) RY*( 1) H 7 s( 89.44%)p 0.12( 10.56%) 0.0013 0.9457 0.2477 -0.2103 0.0000 50. (0.00005) RY*( 2) H 7 s( 10.56%)p 8.47( 89.44%) 51. (0.00000) RY*( 3) H 7 s( 0.04%)p99.99( 99.96%) 52. (0.00000) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 53. (0.00102) RY*( 1) H 8 s( 92.23%)p 0.08( 7.77%) 0.0013 0.9604 0.1883 0.2055 0.0000 54. (0.00007) RY*( 2) H 8 s( 7.76%)p11.88( 92.24%) 55. (0.00000) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 56. (0.00000) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 57. (0.00765) BD*( 1) B 1 - H 3 ( 48.10%) 0.6936* B 1 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0002 0.5328 0.0129 0.0003 -0.4493 -0.0050 0.7164 -0.0149 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0006 -0.0123 ( 51.90%) -0.7204* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0000 0.0151 -0.0116 0.0000 58. (0.00806) BD*( 1) B 1 - H 4 ( 48.11%) 0.6936* B 1 s( 28.62%)p 2.49( 71.33%)d 0.00( 0.05%) -0.0002 0.5349 0.0130 0.0004 -0.4771 -0.0052 -0.6967 0.0151 0.0000 0.0000 0.0186 0.0000 0.0000 0.0012 -0.0125 ( 51.89%) -0.7204* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0000 0.0156 0.0111 0.0000 59. (0.00819) BD*( 1) B 2 - H 7 ( 48.04%) 0.6931* B 2 s( 26.34%)p 2.79( 73.61%)d 0.00( 0.05%) 0.0002 -0.5131 -0.0137 -0.0001 -0.4351 -0.0069 -0.7393 0.0138 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0011 0.0130 ( 51.96%) -0.7208* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 0.0144 0.0125 0.0000 60. (0.00916) BD*( 1) B 2 - H 8 ( 47.65%) 0.6903* B 2 s( 29.22%)p 2.42( 70.73%)d 0.00( 0.05%) 0.0002 -0.5405 -0.0114 -0.0005 -0.5052 -0.0027 0.6721 -0.0159 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0056 0.0124 ( 52.35%) -0.7236* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 0.0167 -0.0098 0.0000 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) B 1 - H 3 90.0 136.0 90.0 122.9 13.0 -- -- -- 2. BD ( 1) B 1 - H 4 90.0 221.5 90.0 234.7 13.2 -- -- -- 3. BD ( 1) B 2 - H 7 90.0 45.4 90.0 58.7 13.3 -- -- -- 4. BD ( 1) B 2 - H 8 90.0 323.3 90.0 307.7 15.5 -- -- -- 7. LP*( 1) B 1 -- -- 89.9 359.1 -- -- -- -- 8. LP*( 2) B 1 -- -- 180.0 0.0 -- -- -- -- 9. LP*( 1) B 2 -- -- 90.0 182.0 -- -- -- -- 10. LP*( 2) B 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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) B 1 - H 3 / 7. LP*( 1) B 1 2.49 0.41 0.034 1. BD ( 1) B 1 - H 3 / 37. RY*( 1) H 4 0.54 1.27 0.023 1. BD ( 1) B 1 - H 3 / 58. BD*( 1) B 1 - H 4 1.04 0.86 0.027 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 2.58 0.41 0.034 2. BD ( 1) B 1 - H 4 / 33. RY*( 1) H 3 0.52 1.27 0.023 2. BD ( 1) B 1 - H 4 / 57. BD*( 1) B 1 - H 3 1.04 0.86 0.027 5. CR ( 1) B 1 / 7. LP*( 1) B 1 10.68 6.71 0.284 5. CR ( 1) B 1 / 33. RY*( 1) H 3 0.52 7.56 0.056 5. CR ( 1) B 1 / 37. RY*( 1) H 4 0.52 7.56 0.056 5. CR ( 1) B 1 / 57. BD*( 1) B 1 - H 3 0.55 7.16 0.056 5. CR ( 1) B 1 / 58. BD*( 1) B 1 - H 4 0.51 7.16 0.054 7. LP*( 1) B 1 / 13. RY*( 1) B 1 6.60 0.49 0.094 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.60 1.77 0.088 7. LP*( 1) B 1 / 16. RY*( 4) B 1 1.23 0.70 0.048 7. LP*( 1) B 1 / 18. RY*( 6) B 1 0.89 3.46 0.091 7. LP*( 1) B 1 / 57. BD*( 1) B 1 - H 3 0.96 0.45 0.034 7. LP*( 1) B 1 / 58. BD*( 1) B 1 - H 4 1.30 0.45 0.040 8. LP*( 2) B 1 / 17. RY*( 5) B 1 9.60 0.37 0.111 8. LP*( 2) B 1 / 19. RY*( 7) B 1 3.95 1.86 0.159 from unit 1 to unit 2 1. BD ( 1) B 1 - H 3 / 9. LP*( 1) B 2 0.13 0.41 0.008 1. BD ( 1) B 1 - H 3 / 23. RY*( 1) B 2 0.45 0.92 0.018 1. BD ( 1) B 1 - H 3 / 24. RY*( 2) B 2 0.11 1.59 0.012 1. BD ( 1) B 1 - H 3 / 53. RY*( 1) H 8 0.06 1.26 0.008 1. BD ( 1) B 1 - H 3 / 59. BD*( 1) B 2 - H 7 0.14 0.86 0.010 1. BD ( 1) B 1 - H 3 / 60. BD*( 1) B 2 - H 8 1.34 0.85 0.030 2. BD ( 1) B 1 - H 4 / 9. LP*( 1) B 2 0.14 0.41 0.008 2. BD ( 1) B 1 - H 4 / 23. RY*( 1) B 2 0.55 0.92 0.020 2. BD ( 1) B 1 - H 4 / 24. RY*( 2) B 2 0.08 1.59 0.010 2. BD ( 1) B 1 - H 4 / 49. RY*( 1) H 7 0.06 1.31 0.008 2. BD ( 1) B 1 - H 4 / 59. BD*( 1) B 2 - H 7 1.22 0.86 0.029 5. CR ( 1) B 1 / 9. LP*( 1) B 2 3.96 6.70 0.173 5. CR ( 1) B 1 / 23. RY*( 1) B 2 0.65 7.22 0.061 5. CR ( 1) B 1 / 59. BD*( 1) B 2 - H 7 0.28 7.16 0.040 5. CR ( 1) B 1 / 60. BD*( 1) B 2 - H 8 0.48 7.15 0.052 7. LP*( 1) B 1 / 23. RY*( 1) B 2 0.33 0.51 0.021 7. LP*( 1) B 1 / 25. RY*( 3) B 2 1.05 0.60 0.041 7. LP*( 1) B 1 / 32. RY*( 10) B 2 0.72 1.75 0.059 7. LP*( 1) B 1 / 49. RY*( 1) H 7 0.17 0.90 0.020 7. LP*( 1) B 1 / 53. RY*( 1) H 8 0.22 0.85 0.023 7. LP*( 1) B 1 / 59. BD*( 1) B 2 - H 7 6.17 0.45 0.086 7. LP*( 1) B 1 / 60. BD*( 1) B 2 - H 8 8.74 0.44 0.102 8. LP*( 2) B 1 / 29. RY*( 7) B 2 0.45 1.87 0.053 from unit 1 to unit 3 1. BD ( 1) B 1 - H 3 / 11. LP ( 1) H 5 2.98 0.39 0.042 2. BD ( 1) B 1 - H 4 / 11. LP ( 1) H 5 2.81 0.39 0.041 5. CR ( 1) B 1 / 11. LP ( 1) H 5 4.44 6.69 0.211 5. CR ( 1) B 1 / 41. RY*( 1) H 5 0.49 7.50 0.054 7. LP*( 1) B 1 / 41. RY*( 1) H 5 7.85 0.79 0.130 7. LP*( 1) B 1 / 43. RY*( 3) H 5 0.41 2.67 0.055 7. LP*( 1) B 1 / 44. RY*( 4) H 5 0.20 2.61 0.038 8. LP*( 2) B 1 / 41. RY*( 1) H 5 4.34 0.78 0.107 8. LP*( 2) B 1 / 43. RY*( 3) H 5 0.41 2.65 0.061 from unit 1 to unit 4 1. BD ( 1) B 1 - H 3 / 12. LP ( 1) H 6 2.98 0.39 0.042 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 6 2.81 0.39 0.041 5. CR ( 1) B 1 / 12. LP ( 1) H 6 4.43 6.69 0.211 5. CR ( 1) B 1 / 45. RY*( 1) H 6 0.49 7.50 0.054 7. LP*( 1) B 1 / 45. RY*( 1) H 6 7.83 0.79 0.130 7. LP*( 1) B 1 / 47. RY*( 3) H 6 0.41 2.67 0.055 7. LP*( 1) B 1 / 48. RY*( 4) H 6 0.20 2.61 0.038 8. LP*( 2) B 1 / 45. RY*( 1) H 6 4.35 0.78 0.107 8. LP*( 2) B 1 / 47. RY*( 3) H 6 0.41 2.65 0.061 from unit 2 to unit 1 3. BD ( 1) B 2 - H 7 / 7. LP*( 1) B 1 0.16 0.41 0.009 3. BD ( 1) B 2 - H 7 / 13. RY*( 1) B 1 0.48 0.90 0.018 3. BD ( 1) B 2 - H 7 / 14. RY*( 2) B 1 0.09 1.71 0.011 3. BD ( 1) B 2 - H 7 / 37. RY*( 1) H 4 0.07 1.26 0.008 3. BD ( 1) B 2 - H 7 / 57. BD*( 1) B 1 - H 3 0.13 0.85 0.009 3. BD ( 1) B 2 - H 7 / 58. BD*( 1) B 1 - H 4 1.39 0.85 0.031 4. BD ( 1) B 2 - H 8 / 7. LP*( 1) B 1 0.06 0.41 0.005 4. BD ( 1) B 2 - H 8 / 13. RY*( 1) B 1 0.58 0.90 0.020 4. BD ( 1) B 2 - H 8 / 14. RY*( 2) B 1 0.07 1.71 0.010 4. BD ( 1) B 2 - H 8 / 33. RY*( 1) H 3 0.06 1.27 0.008 4. BD ( 1) B 2 - H 8 / 57. BD*( 1) B 1 - H 3 1.12 0.86 0.028 4. BD ( 1) B 2 - H 8 / 58. BD*( 1) B 1 - H 4 0.09 0.86 0.008 6. CR ( 1) B 2 / 7. LP*( 1) B 1 3.99 6.71 0.174 6. CR ( 1) B 2 / 13. RY*( 1) B 1 0.68 7.20 0.063 6. CR ( 1) B 2 / 57. BD*( 1) B 1 - H 3 0.32 7.16 0.043 6. CR ( 1) B 2 / 58. BD*( 1) B 1 - H 4 0.37 7.16 0.046 9. LP*( 1) B 2 / 13. RY*( 1) B 1 0.39 0.50 0.023 9. LP*( 1) B 2 / 15. RY*( 3) B 1 0.06 1.78 0.017 9. LP*( 1) B 2 / 16. RY*( 4) B 1 0.28 0.70 0.023 9. LP*( 1) B 2 / 22. RY*( 10) B 1 1.01 1.64 0.067 9. LP*( 1) B 2 / 33. RY*( 1) H 3 0.18 0.86 0.020 9. LP*( 1) B 2 / 37. RY*( 1) H 4 0.20 0.86 0.021 9. LP*( 1) B 2 / 57. BD*( 1) B 1 - H 3 6.60 0.45 0.089 9. LP*( 1) B 2 / 58. BD*( 1) B 1 - H 4 6.94 0.45 0.091 10. LP*( 2) B 2 / 19. RY*( 7) B 1 0.44 1.86 0.053 within unit 2 3. BD ( 1) B 2 - H 7 / 9. LP*( 1) B 2 2.78 0.40 0.035 3. BD ( 1) B 2 - H 7 / 53. RY*( 1) H 8 0.81 1.25 0.029 3. BD ( 1) B 2 - H 7 / 60. BD*( 1) B 2 - H 8 1.49 0.85 0.032 4. BD ( 1) B 2 - H 8 / 9. LP*( 1) B 2 2.29 0.41 0.032 4. BD ( 1) B 2 - H 8 / 49. RY*( 1) H 7 0.77 1.31 0.028 4. BD ( 1) B 2 - H 8 / 59. BD*( 1) B 2 - H 7 1.51 0.86 0.032 6. CR ( 1) B 2 / 9. LP*( 1) B 2 10.78 6.71 0.286 6. CR ( 1) B 2 / 53. RY*( 1) H 8 0.53 7.56 0.057 6. CR ( 1) B 2 / 59. BD*( 1) B 2 - H 7 0.77 7.16 0.067 6. CR ( 1) B 2 / 60. BD*( 1) B 2 - H 8 0.50 7.15 0.054 9. LP*( 1) B 2 / 23. RY*( 1) B 2 5.64 0.51 0.088 9. LP*( 1) B 2 / 25. RY*( 3) B 2 1.51 0.60 0.049 9. LP*( 1) B 2 / 26. RY*( 4) B 2 1.89 1.89 0.098 9. LP*( 1) B 2 / 31. RY*( 9) B 2 0.69 3.40 0.080 9. LP*( 1) B 2 / 53. RY*( 1) H 8 0.58 0.85 0.036 9. LP*( 1) B 2 / 59. BD*( 1) B 2 - H 7 0.54 0.45 0.025 9. LP*( 1) B 2 / 60. BD*( 1) B 2 - H 8 2.02 0.45 0.049 10. LP*( 2) B 2 / 27. RY*( 5) B 2 9.64 0.37 0.111 10. LP*( 2) B 2 / 29. RY*( 7) B 2 3.96 1.87 0.159 from unit 2 to unit 3 3. BD ( 1) B 2 - H 7 / 11. LP ( 1) H 5 2.90 0.39 0.041 4. BD ( 1) B 2 - H 8 / 11. LP ( 1) H 5 2.50 0.39 0.038 6. CR ( 1) B 2 / 11. LP ( 1) H 5 4.43 6.69 0.211 6. CR ( 1) B 2 / 41. RY*( 1) H 5 0.49 7.50 0.054 9. LP*( 1) B 2 / 41. RY*( 1) H 5 7.80 0.80 0.129 9. LP*( 1) B 2 / 43. RY*( 3) H 5 0.44 2.67 0.056 9. LP*( 1) B 2 / 44. RY*( 4) H 5 0.17 2.62 0.035 10. LP*( 2) B 2 / 41. RY*( 1) H 5 4.36 0.78 0.107 10. LP*( 2) B 2 / 43. RY*( 3) H 5 0.41 2.65 0.061 from unit 2 to unit 4 3. BD ( 1) B 2 - H 7 / 12. LP ( 1) H 6 2.90 0.39 0.041 4. BD ( 1) B 2 - H 8 / 12. LP ( 1) H 6 2.51 0.39 0.038 6. CR ( 1) B 2 / 12. LP ( 1) H 6 4.43 6.69 0.211 6. CR ( 1) B 2 / 45. RY*( 1) H 6 0.49 7.50 0.054 9. LP*( 1) B 2 / 45. RY*( 1) H 6 7.81 0.80 0.130 9. LP*( 1) B 2 / 47. RY*( 3) H 6 0.44 2.67 0.056 9. LP*( 1) B 2 / 48. RY*( 4) H 6 0.17 2.62 0.035 10. LP*( 2) B 2 / 45. RY*( 1) H 6 4.35 0.78 0.107 10. LP*( 2) B 2 / 47. RY*( 3) H 6 0.41 2.65 0.061 from unit 3 to unit 1 11. LP ( 1) H 5 / 7. LP*( 1) B 1 3983.54 0.02 0.280 11. LP ( 1) H 5 / 8. LP*( 2) B 1 1096.14 0.04 0.212 11. LP ( 1) H 5 / 13. RY*( 1) B 1 1.54 0.51 0.036 11. LP ( 1) H 5 / 15. RY*( 3) B 1 0.46 1.79 0.037 11. LP ( 1) H 5 / 16. RY*( 4) B 1 0.15 0.72 0.013 11. LP ( 1) H 5 / 17. RY*( 5) B 1 3.87 0.41 0.052 11. LP ( 1) H 5 / 18. RY*( 6) B 1 0.40 3.48 0.049 11. LP ( 1) H 5 / 19. RY*( 7) B 1 3.25 1.90 0.102 11. LP ( 1) H 5 / 22. RY*( 10) B 1 0.86 1.66 0.049 11. LP ( 1) H 5 / 57. BD*( 1) B 1 - H 3 0.12 0.47 0.010 11. LP ( 1) H 5 / 58. BD*( 1) B 1 - H 4 0.17 0.47 0.011 from unit 3 to unit 2 11. LP ( 1) H 5 / 9. LP*( 1) B 2 4985.90 0.02 0.281 11. LP ( 1) H 5 / 10. LP*( 2) B 2 1098.80 0.04 0.212 11. LP ( 1) H 5 / 23. RY*( 1) B 2 1.33 0.53 0.034 11. LP ( 1) H 5 / 26. RY*( 4) B 2 0.57 1.90 0.043 11. LP ( 1) H 5 / 27. RY*( 5) B 2 3.91 0.41 0.052 11. LP ( 1) H 5 / 29. RY*( 7) B 2 3.26 1.91 0.102 11. LP ( 1) H 5 / 31. RY*( 9) B 2 0.32 3.41 0.043 11. LP ( 1) H 5 / 32. RY*( 10) B 2 0.88 1.77 0.051 11. LP ( 1) H 5 / 59. BD*( 1) B 2 - H 7 0.09 0.47 0.008 11. LP ( 1) H 5 / 60. BD*( 1) B 2 - H 8 0.59 0.46 0.021 within unit 3 11. LP ( 1) H 5 / 41. RY*( 1) H 5 49.35 0.81 0.260 11. LP ( 1) H 5 / 44. RY*( 4) H 5 0.56 2.63 0.050 from unit 3 to unit 4 11. LP ( 1) H 5 / 45. RY*( 1) H 6 1.16 0.81 0.040 11. LP ( 1) H 5 / 48. RY*( 4) H 6 0.31 2.63 0.037 from unit 4 to unit 1 12. LP ( 1) H 6 / 7. LP*( 1) B 1 3978.82 0.02 0.280 12. LP ( 1) H 6 / 8. LP*( 2) B 1 1099.78 0.04 0.212 12. LP ( 1) H 6 / 13. RY*( 1) B 1 1.54 0.51 0.036 12. LP ( 1) H 6 / 15. RY*( 3) B 1 0.46 1.79 0.037 12. LP ( 1) H 6 / 16. RY*( 4) B 1 0.15 0.72 0.013 12. LP ( 1) H 6 / 17. RY*( 5) B 1 3.87 0.41 0.052 12. LP ( 1) H 6 / 18. RY*( 6) B 1 0.40 3.48 0.049 12. LP ( 1) H 6 / 19. RY*( 7) B 1 3.25 1.90 0.102 12. LP ( 1) H 6 / 22. RY*( 10) B 1 0.86 1.66 0.049 12. LP ( 1) H 6 / 57. BD*( 1) B 1 - H 3 0.12 0.47 0.010 12. LP ( 1) H 6 / 58. BD*( 1) B 1 - H 4 0.17 0.47 0.011 from unit 4 to unit 2 12. LP ( 1) H 6 / 9. LP*( 1) B 2 5002.71 0.02 0.281 12. LP ( 1) H 6 / 10. LP*( 2) B 2 1097.34 0.04 0.212 12. LP ( 1) H 6 / 23. RY*( 1) B 2 1.33 0.53 0.034 12. LP ( 1) H 6 / 26. RY*( 4) B 2 0.57 1.90 0.043 12. LP ( 1) H 6 / 27. RY*( 5) B 2 3.91 0.41 0.052 12. LP ( 1) H 6 / 29. RY*( 7) B 2 3.26 1.91 0.103 12. LP ( 1) H 6 / 31. RY*( 9) B 2 0.32 3.41 0.043 12. LP ( 1) H 6 / 32. RY*( 10) B 2 0.88 1.77 0.051 12. LP ( 1) H 6 / 59. BD*( 1) B 2 - H 7 0.09 0.47 0.008 12. LP ( 1) H 6 / 60. BD*( 1) B 2 - H 8 0.59 0.46 0.021 from unit 4 to unit 3 12. LP ( 1) H 6 / 41. RY*( 1) H 5 1.16 0.81 0.040 12. LP ( 1) H 6 / 44. RY*( 4) H 5 0.31 2.63 0.037 within unit 4 12. LP ( 1) H 6 / 45. RY*( 1) H 6 49.36 0.81 0.260 12. LP ( 1) H 6 / 48. RY*( 4) H 6 0.56 2.63 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2B) 1. BD ( 1) B 1 - H 3 1.99035 -0.41483 11(r),12(r),7(g),60(r),58(g) 37(v),23(r),9(r),59(r),24(r) 53(r) 2. BD ( 1) B 1 - H 4 1.99157 -0.41576 11(r),12(r),7(g),59(r),57(g) 23(r),33(v),9(r),24(r),49(r) 5. CR ( 1) B 1 1.99905 -6.71224 7(g),11(r),12(r),9(r),23(r) 57(g),33(v),37(v),58(g) 41(r),45(r),60(r),59(r) 7. LP*( 1) B 1 0.58725 -0.00426 9(r),11(r),12(r),60(r),41(r) 45(r),13(g),59(r),15(g) 58(g),16(g),25(r),57(g) 18(g),32(r),43(r),47(r) 23(r),53(r),44(r),48(r) 49(r) 8. LP*( 2) B 1 0.46696 0.01305 10(r),12(r),11(r),17(g) 45(r),41(r),19(g),29(r) 47(r),43(r) 13. RY*( 1) B 1 0.00092 0.48751 14. RY*( 2) B 1 0.00041 1.29791 15. RY*( 3) B 1 0.00001 1.77067 16. RY*( 4) B 1 0.00000 0.69452 17. RY*( 5) B 1 0.00000 0.38716 18. RY*( 6) B 1 0.00000 3.46025 19. RY*( 7) B 1 0.00000 1.87796 20. RY*( 8) B 1 0.00000 1.37867 21. RY*( 9) B 1 0.00000 1.20602 22. RY*( 10) B 1 0.00001 1.63311 33. RY*( 1) H 3 0.00068 0.84970 34. RY*( 2) H 3 0.00005 2.17353 35. RY*( 3) H 3 0.00000 2.91155 36. RY*( 4) H 3 0.00000 2.22621 37. RY*( 1) H 4 0.00069 0.85017 38. RY*( 2) H 4 0.00005 2.16664 39. RY*( 3) H 4 0.00000 2.91179 40. RY*( 4) H 4 0.00000 2.22745 57. BD*( 1) B 1 - H 3 0.00765 0.44506 58. BD*( 1) B 1 - H 4 0.00806 0.44507 ------------------------------- Total Lewis 5.98097 ( 84.7916%) Valence non-Lewis 1.06992 ( 15.1682%) Rydberg non-Lewis 0.00283 ( 0.0402%) ------------------------------- Total unit 1 7.05373 (100.0000%) Charge unit 1 -0.05373 Molecular unit 2 (H2B) 3. BD ( 1) B 2 - H 7 1.98977 -0.40945 12(r),11(r),9(g),60(g),58(r) 53(v),13(r),7(r),57(r),14(r) 37(r) 4. BD ( 1) B 2 - H 8 1.99047 -0.41648 12(r),11(r),9(g),59(g),57(r) 49(v),13(r),58(r),7(r),14(r) 33(r) 6. CR ( 1) B 2 1.99903 -6.71316 9(g),12(r),11(r),7(r),59(g) 13(r),53(v),60(g),45(r) 41(r),58(r),57(r) 9. LP*( 1) B 2 0.59124 -0.00798 7(r),12(r),11(r),45(r),41(r) 58(r),57(r),23(g),60(g) 26(g),25(g),22(r),31(g) 53(v),59(g),47(r),43(r) 13(r),16(r),37(r),33(r) 48(r),44(r),15(r) 10. LP*( 2) B 2 0.46636 0.01298 8(r),11(r),12(r),27(g),41(r) 45(r),29(g),19(r),43(r) 47(r) 23. RY*( 1) B 2 0.00084 0.50541 24. RY*( 2) B 2 0.00045 1.17290 25. RY*( 3) B 2 0.00000 0.59171 26. RY*( 4) B 2 0.00001 1.87816 27. RY*( 5) B 2 0.00000 0.38721 28. RY*( 6) B 2 0.00000 1.29244 29. RY*( 7) B 2 0.00000 1.88426 30. RY*( 8) B 2 0.00000 1.37496 31. RY*( 9) B 2 0.00000 3.38723 32. RY*( 10) B 2 0.00001 1.74426 49. RY*( 1) H 7 0.00076 0.89776 50. RY*( 2) H 7 0.00005 2.12358 51. RY*( 3) H 7 0.00000 2.90982 52. RY*( 4) H 7 0.00000 2.22532 53. RY*( 1) H 8 0.00102 0.84523 54. RY*( 2) H 8 0.00007 2.14429 55. RY*( 3) H 8 0.00000 2.91622 56. RY*( 4) H 8 0.00000 2.22851 59. BD*( 1) B 2 - H 7 0.00819 0.44331 60. BD*( 1) B 2 - H 8 0.00916 0.44005 ------------------------------- Total Lewis 5.97927 ( 84.7229%) Valence non-Lewis 1.07496 ( 15.2315%) Rydberg non-Lewis 0.00322 ( 0.0456%) ------------------------------- Total unit 2 7.05744 (100.0000%) Charge unit 2 -0.05744 Molecular unit 3 (H) 11. LP ( 1) H 5 0.94350 -0.02323 12(r),9(r),7(r),10(r),8(r) 41(g),27(r),17(r),29(r) 19(r),13(r),23(r),45(r) 32(r),22(r),60(r),26(r) 44(g),15(r),18(r),31(r) 48(r),58(r),16(r),57(r) 59(r) 41. RY*( 1) H 5 0.00069 0.78922 42. RY*( 2) H 5 0.00018 2.13536 43. RY*( 3) H 5 0.00003 2.66237 44. RY*( 4) H 5 0.00001 2.60930 ------------------------------- Total Lewis 0.94350 ( 99.9040%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00091 ( 0.0960%) ------------------------------- Total unit 3 0.94441 (100.0000%) Charge unit 3 0.05559 Molecular unit 4 (H) 12. LP ( 1) H 6 0.94352 -0.02321 11(r),9(r),7(r),8(r),10(r) 45(g),27(r),17(r),29(r) 19(r),13(r),23(r),41(r) 32(r),22(r),60(r),26(r) 48(g),15(r),18(r),31(r) 44(r),58(r),16(r),57(r) 59(r) 45. RY*( 1) H 6 0.00069 0.78921 46. RY*( 2) H 6 0.00018 2.13538 47. RY*( 3) H 6 0.00003 2.66249 48. RY*( 4) H 6 0.00001 2.60930 ------------------------------- Total Lewis 0.94352 ( 99.9040%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00091 ( 0.0960%) ------------------------------- Total unit 4 0.94442 (100.0000%) Charge unit 4 0.05558 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 0.001379796 -0.000090037 0.000027543 2 5 -0.001397986 0.000110133 -0.009479659 3 1 0.026963840 -0.001773360 -0.035576663 4 1 0.026134072 -0.001718956 0.036616498 5 1 0.002495750 0.027672717 0.000979380 6 1 -0.001185661 -0.027775873 0.000979941 7 1 -0.028877646 0.001898112 -0.037379869 8 1 -0.025512165 0.001677264 0.043832829 ------------------------------------------------------------------- Cartesian Forces: Max 0.043832829 RMS 0.020889548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049562279 RMS 0.020961204 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.04361 0.07986 0.08939 0.08962 Eigenvalues --- 0.09131 0.09224 0.09295 0.09918 0.17343 Eigenvalues --- 0.18106 0.18114 0.19040 0.20007 0.25410 Eigenvalues --- 0.25410 0.25410 0.25410 RFO step: Lambda=-7.12508766D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.07611375 RMS(Int)= 0.00250480 Iteration 2 RMS(Cart)= 0.00240772 RMS(Int)= 0.00049748 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00049748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24877 0.00499 0.00000 0.00882 0.00882 2.25759 R2 2.24877 0.00497 0.00000 0.00878 0.00878 2.25756 R3 2.47509 -0.01046 0.00000 -0.02434 -0.02446 2.45063 R4 2.47531 -0.01049 0.00000 -0.02441 -0.02452 2.45079 R5 2.47594 -0.01118 0.00000 -0.02499 -0.02487 2.45107 R6 2.47554 -0.01115 0.00000 -0.02489 -0.02478 2.45076 R7 2.24877 0.00662 0.00000 0.01171 0.01171 2.26048 R8 2.24877 0.00535 0.00000 0.00946 0.00946 2.25823 A1 1.49301 0.04611 0.00000 0.14577 0.14666 1.63967 A2 2.13034 -0.02211 0.00000 -0.05721 -0.05715 2.07318 A3 2.13043 -0.02212 0.00000 -0.05724 -0.05718 2.07324 A4 2.14808 -0.02272 0.00000 -0.05982 -0.05973 2.08836 A5 2.14818 -0.02273 0.00000 -0.05985 -0.05976 2.08842 A6 1.49494 0.02973 0.00000 0.05229 0.05202 1.54696 A7 1.49453 0.03023 0.00000 0.05269 0.05226 1.54679 A8 2.10760 -0.02290 0.00000 -0.05722 -0.05687 2.05073 A9 2.20329 -0.02414 0.00000 -0.06641 -0.06716 2.13613 A10 2.10756 -0.02290 0.00000 -0.05719 -0.05685 2.05071 A11 2.20324 -0.02413 0.00000 -0.06638 -0.06714 2.13610 A12 1.43309 0.04956 0.00000 0.15982 0.16112 1.59421 A13 1.64682 -0.02998 0.00000 -0.05248 -0.05214 1.59468 A14 1.64690 -0.02998 0.00000 -0.05250 -0.05215 1.59474 D1 -2.19027 0.01443 0.00000 0.05673 0.05628 -2.13399 D2 2.21901 -0.01443 0.00000 -0.05599 -0.05556 2.16345 D3 0.00000 0.00063 0.00000 0.00340 0.00312 0.00312 D4 2.19019 -0.01442 0.00000 -0.05670 -0.05625 2.13394 D5 -2.21893 0.01442 0.00000 0.05596 0.05554 -2.16340 D6 0.00000 -0.00063 0.00000 -0.00341 -0.00312 -0.00312 D7 0.00000 -0.00063 0.00000 -0.00340 -0.00312 -0.00312 D8 2.15474 -0.01503 0.00000 -0.05450 -0.05401 2.10073 D9 -2.31722 0.01815 0.00000 0.07652 0.07542 -2.24180 D10 0.00000 0.00063 0.00000 0.00340 0.00312 0.00312 D11 -2.15477 0.01504 0.00000 0.05452 0.05403 -2.10075 D12 2.31727 -0.01815 0.00000 -0.07654 -0.07544 2.24183 Item Value Threshold Converged? Maximum Force 0.049562 0.000450 NO RMS Force 0.020961 0.000300 NO Maximum Displacement 0.177166 0.001800 NO RMS Displacement 0.077062 0.001200 NO Predicted change in Energy=-3.342209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.792229 0.330879 -0.001559 2 5 0 -1.940299 0.209366 -0.005774 3 1 0 -4.594635 0.383523 -0.885076 4 1 0 -4.616525 0.384960 0.861455 5 1 0 -2.807098 1.174240 -0.001645 6 1 0 -2.925568 -0.633929 -0.001644 7 1 0 -1.174156 0.159103 -0.923044 8 1 0 -1.044078 0.150567 0.782493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.855916 0.000000 3 H 1.194668 2.801607 0.000000 4 H 1.194647 2.818706 1.746669 0.000000 5 H 1.296819 1.297051 2.144988 2.154513 0.000000 6 H 1.296903 1.296888 2.145098 2.154626 1.812046 7 H 2.780817 1.196196 3.428044 3.883986 2.132130 8 H 2.863492 1.195004 3.929569 3.580999 2.184266 6 7 8 6 H 0.000000 7 H 2.131976 0.000000 8 H 2.184104 1.710511 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.930238 -0.004270 -0.000009 2 5 0 0.925653 -0.013879 0.000002 3 1 0 -1.727767 0.885212 -0.000021 4 1 0 -1.762712 -0.861107 -0.000018 5 1 0 -0.002470 -0.011094 0.906048 6 1 0 -0.002287 -0.011098 -0.905999 7 1 0 1.700255 0.897646 0.000013 8 1 0 1.817905 -0.808814 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 108.3326257 15.3150758 14.7106413 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3459418257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.87D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000195 Ang= 0.02 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2491409970 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0122 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 -0.009458601 0.000617963 0.000295752 2 5 0.010945540 -0.000698568 -0.009326094 3 1 0.023628559 -0.001553258 -0.022450923 4 1 0.023246942 -0.001528284 0.023278231 5 1 0.002091299 0.024878934 0.001072157 6 1 -0.001216274 -0.024951615 0.001072674 7 1 -0.024970805 0.001640502 -0.022560911 8 1 -0.024266661 0.001594326 0.028619115 ------------------------------------------------------------------- Cartesian Forces: Max 0.028619115 RMS 0.016127089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037329699 RMS 0.015512462 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.56D-02 DEPred=-3.34D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0395D+00 Trust test= 1.07D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13718721 RMS(Int)= 0.02106262 Iteration 2 RMS(Cart)= 0.02369738 RMS(Int)= 0.00224569 Iteration 3 RMS(Cart)= 0.00035278 RMS(Int)= 0.00221765 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00221765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25759 0.00066 0.01764 0.00000 0.01764 2.27524 R2 2.25756 0.00071 0.01756 0.00000 0.01756 2.27512 R3 2.45063 -0.00462 -0.04892 0.00000 -0.04939 2.40124 R4 2.45079 -0.00464 -0.04904 0.00000 -0.04952 2.40127 R5 2.45107 -0.00508 -0.04974 0.00000 -0.04927 2.40180 R6 2.45076 -0.00505 -0.04956 0.00000 -0.04908 2.40168 R7 2.26048 0.00124 0.02342 0.00000 0.02342 2.28390 R8 2.25823 0.00060 0.01891 0.00000 0.01891 2.27714 A1 1.63967 0.03469 0.29332 0.00000 0.29759 1.93726 A2 2.07318 -0.01631 -0.11431 0.00000 -0.11325 1.95993 A3 2.07324 -0.01631 -0.11437 0.00000 -0.11332 1.95993 A4 2.08836 -0.01695 -0.11945 0.00000 -0.11798 1.97037 A5 2.08842 -0.01695 -0.11952 0.00000 -0.11805 1.97037 A6 1.54696 0.02284 0.10404 0.00000 0.10368 1.65064 A7 1.54679 0.02318 0.10452 0.00000 0.10341 1.65020 A8 2.05073 -0.01638 -0.11374 0.00000 -0.11128 1.93946 A9 2.13613 -0.01859 -0.13432 0.00000 -0.13684 1.99930 A10 2.05071 -0.01638 -0.11369 0.00000 -0.11123 1.93948 A11 2.13610 -0.01859 -0.13427 0.00000 -0.13679 1.99931 A12 1.59421 0.03733 0.32224 0.00000 0.32831 1.92252 A13 1.59468 -0.02301 -0.10428 0.00000 -0.10356 1.49112 A14 1.59474 -0.02302 -0.10431 0.00000 -0.10359 1.49116 D1 -2.13399 0.01060 0.11256 0.00000 0.11082 -2.02317 D2 2.16345 -0.01053 -0.11113 0.00000 -0.10969 2.05376 D3 0.00312 0.00055 0.00624 0.00000 0.00475 0.00786 D4 2.13394 -0.01059 -0.11250 0.00000 -0.11076 2.02317 D5 -2.16340 0.01053 0.11107 0.00000 0.10963 -2.05376 D6 -0.00312 -0.00055 -0.00624 0.00000 -0.00475 -0.00786 D7 -0.00312 -0.00055 -0.00624 0.00000 -0.00474 -0.00786 D8 2.10073 -0.01047 -0.10801 0.00000 -0.10621 1.99452 D9 -2.24180 0.01357 0.15084 0.00000 0.14575 -2.09605 D10 0.00312 0.00055 0.00624 0.00000 0.00474 0.00786 D11 -2.10075 0.01047 0.10805 0.00000 0.10625 -1.99450 D12 2.24183 -0.01357 -0.15088 0.00000 -0.14579 2.09604 Item Value Threshold Converged? Maximum Force 0.037330 0.000450 NO RMS Force 0.015512 0.000300 NO Maximum Displacement 0.397459 0.001800 NO RMS Displacement 0.159462 0.001200 NO Predicted change in Energy=-3.891577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.723887 0.326399 -0.004170 2 5 0 -2.003412 0.213509 -0.017225 3 1 0 -4.397630 0.370583 -1.001035 4 1 0 -4.411117 0.371473 0.983332 5 1 0 -2.802700 1.201636 -0.005717 6 1 0 -2.924900 -0.661677 -0.005714 7 1 0 -1.376539 0.172402 -1.049711 8 1 0 -1.254404 0.164384 0.925446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.724225 0.000000 3 H 1.204003 2.593229 0.000000 4 H 1.203942 2.612108 1.984413 0.000000 5 H 1.270681 1.270980 2.055507 2.062618 0.000000 6 H 1.270699 1.270914 2.055519 2.062632 1.867316 7 H 2.574280 1.208589 3.027976 3.658081 2.045283 8 H 2.643630 1.205012 3.692386 3.164028 2.083309 6 7 8 6 H 0.000000 7 H 2.045248 0.000000 8 H 2.083265 1.978945 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.863075 -0.004590 0.000002 2 5 0 0.861148 -0.006545 -0.000007 3 1 0 -1.529561 0.998116 -0.000019 4 1 0 -1.560352 -0.986059 -0.000011 5 1 0 -0.001185 -0.010545 0.933672 6 1 0 -0.001132 -0.010551 -0.933644 7 1 0 1.498332 1.020432 0.000014 8 1 0 1.603530 -0.955715 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 88.4803915 18.1871161 16.8541934 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3438823722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 9.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 -0.000134 Ang= 0.02 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2872593013 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 -0.034390032 0.002253450 0.000801138 2 5 0.036255255 -0.002364602 -0.007747092 3 1 0.012134461 -0.000796187 -0.000880366 4 1 0.012289563 -0.000806571 0.001372355 5 1 0.001524273 0.020078957 0.001130985 6 1 -0.001127560 -0.020115039 0.001131179 7 1 -0.012001219 0.000786797 0.001283270 8 1 -0.014684740 0.000963196 0.002908530 ------------------------------------------------------------------- Cartesian Forces: Max 0.036255255 RMS 0.012999879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012414971 RMS 0.006216670 Search for a local minimum. Step number 3 out of a maximum of 44 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 --- 0.00230 0.05371 0.07238 0.09486 0.09594 Eigenvalues --- 0.09636 0.09651 0.09820 0.10052 0.17120 Eigenvalues --- 0.17284 0.18109 0.19682 0.20366 0.25410 Eigenvalues --- 0.25410 0.25410 0.25904 RFO step: Lambda=-7.60550554D-03 EMin= 2.30084123D-03 Quartic linear search produced a step of 0.31546. Iteration 1 RMS(Cart)= 0.06587592 RMS(Int)= 0.00413369 Iteration 2 RMS(Cart)= 0.00381173 RMS(Int)= 0.00083903 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00083903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27524 -0.00609 0.00557 -0.02991 -0.02435 2.25089 R2 2.27512 -0.00592 0.00554 -0.02912 -0.02358 2.25154 R3 2.40124 0.01083 -0.01558 0.07899 0.06326 2.46450 R4 2.40127 0.01082 -0.01562 0.07900 0.06323 2.46451 R5 2.40180 0.01062 -0.01554 0.07859 0.06320 2.46500 R6 2.40168 0.01064 -0.01548 0.07862 0.06328 2.46496 R7 2.28390 -0.00735 0.00739 -0.03646 -0.02907 2.25483 R8 2.27714 -0.00689 0.00597 -0.03374 -0.02778 2.24937 A1 1.93726 0.01164 0.09388 0.05996 0.15511 2.09237 A2 1.95993 -0.00401 -0.03573 -0.01603 -0.05169 1.90824 A3 1.95993 -0.00401 -0.03575 -0.01602 -0.05170 1.90823 A4 1.97037 -0.00460 -0.03722 -0.01567 -0.05240 1.91797 A5 1.97037 -0.00460 -0.03724 -0.01566 -0.05242 1.91795 A6 1.65064 0.00346 0.03271 -0.01024 0.02213 1.67277 A7 1.65020 0.00364 0.03262 -0.00986 0.02214 1.67234 A8 1.93946 -0.00328 -0.03510 0.00045 -0.03383 1.90563 A9 1.99930 -0.00581 -0.04317 -0.03347 -0.07804 1.92126 A10 1.93948 -0.00328 -0.03509 0.00043 -0.03383 1.90565 A11 1.99931 -0.00581 -0.04315 -0.03348 -0.07804 1.92127 A12 1.92252 0.01241 0.10357 0.06353 0.16893 2.09145 A13 1.49112 -0.00355 -0.03267 0.01026 -0.02225 1.46887 A14 1.49116 -0.00356 -0.03268 0.01025 -0.02227 1.46888 D1 -2.02317 0.00438 0.03496 0.00135 0.03560 -1.98757 D2 2.05376 -0.00438 -0.03460 -0.05413 -0.08833 1.96543 D3 0.00786 0.00044 0.00150 -0.02637 -0.02554 -0.01767 D4 2.02317 -0.00438 -0.03494 -0.00136 -0.03559 1.98758 D5 -2.05376 0.00437 0.03458 0.05414 0.08832 -1.96545 D6 -0.00786 -0.00044 -0.00150 0.02637 0.02554 0.01767 D7 -0.00786 -0.00044 -0.00150 0.02636 0.02553 0.01767 D8 1.99452 -0.00325 -0.03351 0.02241 -0.01061 1.98391 D9 -2.09605 0.00623 0.04598 0.08240 0.12626 -1.96979 D10 0.00786 0.00044 0.00150 -0.02636 -0.02553 -0.01767 D11 -1.99450 0.00325 0.03352 -0.02242 0.01061 -1.98388 D12 2.09604 -0.00623 -0.04599 -0.08239 -0.12626 1.96977 Item Value Threshold Converged? Maximum Force 0.012415 0.000450 NO RMS Force 0.006217 0.000300 NO Maximum Displacement 0.231309 0.001800 NO RMS Displacement 0.066088 0.001200 NO Predicted change in Energy=-6.647738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.733998 0.327061 -0.004107 2 5 0 -1.989832 0.212626 -0.034991 3 1 0 -4.352712 0.367636 -1.021117 4 1 0 -4.305791 0.364560 1.040516 5 1 0 -2.798940 1.235781 -0.031008 6 1 0 -2.925669 -0.696031 -0.031006 7 1 0 -1.410840 0.174656 -1.077617 8 1 0 -1.376808 0.172422 0.984535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.748189 0.000000 3 H 1.191118 2.565088 0.000000 4 H 1.191466 2.558020 2.062169 0.000000 5 H 1.304158 1.304423 2.036712 2.043964 0.000000 6 H 1.304162 1.304402 2.036703 2.043955 1.935964 7 H 2.563731 1.193207 2.948736 3.592115 2.036712 8 H 2.560795 1.190314 3.593989 2.935812 2.045610 6 7 8 6 H 0.000000 7 H 2.036712 0.000000 8 H 2.045606 2.062434 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.874161 -0.000858 0.000005 2 5 0 0.874028 -0.001441 -0.000006 3 1 0 -1.475798 1.027147 -0.000012 4 1 0 -1.465892 -1.034998 -0.000008 5 1 0 -0.000254 0.010317 0.967987 6 1 0 -0.000248 0.010312 -0.967977 7 1 0 1.472936 1.030573 0.000008 8 1 0 1.469919 -1.031859 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 81.8397431 18.4199279 16.9394292 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2106592597 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 9.98D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.000002 0.003166 Ang= -0.36 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2944378753 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 -0.008918964 0.000583947 0.000397102 2 5 0.009100451 -0.000592339 -0.001898487 3 1 0.001781733 -0.000116379 -0.000250181 4 1 0.001885680 -0.000123234 -0.000048287 5 1 0.000295415 0.003656110 0.000280907 6 1 -0.000186984 -0.003666448 0.000280800 7 1 -0.002082665 0.000135913 0.000679557 8 1 -0.001874665 0.000122432 0.000558589 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100451 RMS 0.002953762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003133331 RMS 0.001320268 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.18D-03 DEPred=-6.65D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4853D-01 1.1677D+00 Trust test= 1.08D+00 RLast= 3.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.05713 0.06763 0.09535 0.09550 Eigenvalues --- 0.09593 0.09604 0.10025 0.10357 0.17309 Eigenvalues --- 0.17461 0.18108 0.19567 0.20000 0.25389 Eigenvalues --- 0.25410 0.25410 0.25615 RFO step: Lambda=-1.47643190D-04 EMin= 2.36284475D-03 Quartic linear search produced a step of 0.20366. Iteration 1 RMS(Cart)= 0.01850670 RMS(Int)= 0.00038557 Iteration 2 RMS(Cart)= 0.00030064 RMS(Int)= 0.00015305 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25089 -0.00072 -0.00496 0.00130 -0.00366 2.24723 R2 2.25154 -0.00095 -0.00480 0.00005 -0.00475 2.24679 R3 2.46450 0.00313 0.01288 0.00877 0.02163 2.48614 R4 2.46451 0.00313 0.01288 0.00878 0.02164 2.48614 R5 2.46500 0.00308 0.01287 0.00857 0.02146 2.48646 R6 2.46496 0.00308 0.01289 0.00857 0.02148 2.48644 R7 2.25483 -0.00161 -0.00592 -0.00196 -0.00788 2.24696 R8 2.24937 -0.00049 -0.00566 0.00298 -0.00267 2.24669 A1 2.09237 0.00177 0.03159 0.00152 0.03323 2.12560 A2 1.90824 -0.00034 -0.01053 0.00119 -0.00942 1.89883 A3 1.90823 -0.00034 -0.01053 0.00120 -0.00941 1.89882 A4 1.91797 -0.00044 -0.01067 0.00087 -0.00981 1.90816 A5 1.91795 -0.00044 -0.01068 0.00088 -0.00980 1.90815 A6 1.67277 -0.00076 0.00451 -0.00763 -0.00341 1.66936 A7 1.67234 -0.00072 0.00451 -0.00744 -0.00326 1.66909 A8 1.90563 -0.00024 -0.00689 0.00077 -0.00607 1.89956 A9 1.92126 -0.00060 -0.01589 0.00171 -0.01448 1.90678 A10 1.90565 -0.00024 -0.00689 0.00076 -0.00608 1.89957 A11 1.92127 -0.00060 -0.01589 0.00170 -0.01449 1.90679 A12 2.09145 0.00182 0.03440 0.00075 0.03533 2.12679 A13 1.46887 0.00074 -0.00453 0.00812 0.00344 1.47231 A14 1.46888 0.00074 -0.00454 0.00812 0.00343 1.47232 D1 -1.98757 0.00092 0.00725 0.03499 0.04211 -1.94546 D2 1.96543 -0.00081 -0.01799 0.03123 0.01332 1.97876 D3 -0.01767 0.00013 -0.00520 0.03338 0.02808 0.01041 D4 1.98758 -0.00092 -0.00725 -0.03500 -0.04211 1.94547 D5 -1.96545 0.00081 0.01799 -0.03123 -0.01332 -1.97877 D6 0.01767 -0.00013 0.00520 -0.03338 -0.02808 -0.01041 D7 0.01767 -0.00013 0.00520 -0.03337 -0.02808 -0.01041 D8 1.98391 -0.00075 -0.00216 -0.03547 -0.03756 1.94635 D9 -1.96979 0.00101 0.02571 -0.03240 -0.00701 -1.97681 D10 -0.01767 0.00013 -0.00520 0.03337 0.02808 0.01041 D11 -1.98388 0.00075 0.00216 0.03546 0.03754 -1.94634 D12 1.96977 -0.00101 -0.02571 0.03241 0.00702 1.97680 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.053029 0.001800 NO RMS Displacement 0.018470 0.001200 NO Predicted change in Energy=-2.840313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.742932 0.327644 -0.002059 2 5 0 -1.980232 0.212001 -0.036663 3 1 0 -4.324650 0.365798 -1.038544 4 1 0 -4.315516 0.365199 1.039260 5 1 0 -2.797750 1.242707 -0.012545 6 1 0 -2.925392 -0.703059 -0.012544 7 1 0 -1.438351 0.176459 -1.094451 8 1 0 -1.369765 0.171960 0.982752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.766828 0.000000 3 H 1.189181 2.554156 0.000000 4 H 1.188952 2.575777 2.077824 0.000000 5 H 1.315607 1.315778 2.037908 2.044487 0.000000 6 H 1.315611 1.315767 2.037905 2.044483 1.949948 7 H 2.554852 1.189039 2.893043 3.586979 2.038472 8 H 2.574104 1.188899 3.585325 2.952623 2.043589 6 7 8 6 H 0.000000 7 H 2.038471 0.000000 8 H 2.043587 2.078340 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.883318 -0.001203 0.000002 2 5 0 0.883511 -0.001290 -0.000003 3 1 0 -1.445822 1.046528 -0.000006 4 1 0 -1.477466 -1.031054 -0.000005 5 1 0 -0.000028 -0.008061 0.974976 6 1 0 -0.000023 -0.008063 -0.974972 7 1 0 1.447220 1.045632 0.000004 8 1 0 1.475156 -1.032520 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6321736 18.2378164 16.7642928 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0715121703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000530 Ang= -0.06 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2947023459 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 -0.000226660 0.000014007 -0.000824280 2 5 0.000030856 0.000000027 -0.000530495 3 1 -0.000407999 0.000026996 0.000154348 4 1 0.000347090 -0.000022519 0.000234556 5 1 0.000018577 -0.000031901 0.000327514 6 1 0.000021365 0.000028123 0.000327478 7 1 0.000407904 -0.000027037 0.000100206 8 1 -0.000191134 0.000012303 0.000210673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824280 RMS 0.000278069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368895 RMS 0.000220064 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.64D-04 DEPred=-2.84D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.6985D-01 Trust test= 9.31D-01 RLast= 1.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.05724 0.06109 0.09479 0.09480 Eigenvalues --- 0.09510 0.09519 0.10449 0.10543 0.17331 Eigenvalues --- 0.17559 0.18109 0.19538 0.19555 0.25394 Eigenvalues --- 0.25410 0.25412 0.25659 RFO step: Lambda=-1.04106966D-04 EMin= 2.69558689D-03 Quartic linear search produced a step of -0.06127. Iteration 1 RMS(Cart)= 0.03542665 RMS(Int)= 0.00076378 Iteration 2 RMS(Cart)= 0.00082734 RMS(Int)= 0.00021710 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24723 0.00007 0.00022 -0.00029 -0.00007 2.24716 R2 2.24679 0.00004 0.00029 -0.00066 -0.00037 2.24642 R3 2.48614 0.00009 -0.00133 0.00470 0.00338 2.48952 R4 2.48614 0.00009 -0.00133 0.00470 0.00338 2.48952 R5 2.48646 0.00007 -0.00131 0.00453 0.00322 2.48968 R6 2.48644 0.00007 -0.00132 0.00454 0.00323 2.48967 R7 2.24696 0.00010 0.00048 -0.00110 -0.00062 2.24634 R8 2.24669 0.00008 0.00016 0.00005 0.00021 2.24690 A1 2.12560 -0.00001 -0.00204 0.00608 0.00404 2.12964 A2 1.89883 0.00037 0.00058 0.00182 0.00250 1.90133 A3 1.89882 0.00037 0.00058 0.00182 0.00251 1.90133 A4 1.90816 -0.00031 0.00060 -0.00505 -0.00436 1.90380 A5 1.90815 -0.00031 0.00060 -0.00505 -0.00435 1.90380 A6 1.66936 -0.00013 0.00021 -0.00137 -0.00170 1.66766 A7 1.66909 -0.00012 0.00020 -0.00123 -0.00156 1.66752 A8 1.89956 0.00033 0.00037 0.00165 0.00213 1.90169 A9 1.90678 -0.00024 0.00089 -0.00477 -0.00378 1.90299 A10 1.89957 0.00033 0.00037 0.00164 0.00212 1.90170 A11 1.90679 -0.00024 0.00089 -0.00478 -0.00379 1.90300 A12 2.12679 -0.00008 -0.00217 0.00581 0.00364 2.13043 A13 1.47231 0.00012 -0.00021 0.00180 0.00092 1.47323 A14 1.47232 0.00012 -0.00021 0.00179 0.00092 1.47323 D1 -1.94546 -0.00030 -0.00258 -0.04980 -0.05229 -1.99775 D2 1.97876 -0.00034 -0.00082 -0.05530 -0.05619 1.92256 D3 0.01041 0.00013 -0.00172 -0.04794 -0.04965 -0.03924 D4 1.94547 0.00030 0.00258 0.04979 0.05229 1.99775 D5 -1.97877 0.00034 0.00082 0.05531 0.05620 -1.92257 D6 -0.01041 -0.00013 0.00172 0.04794 0.04965 0.03924 D7 -0.01041 -0.00013 0.00172 0.04793 0.04965 0.03924 D8 1.94635 0.00026 0.00230 0.04962 0.05183 1.99818 D9 -1.97681 0.00024 0.00043 0.05485 0.05536 -1.92144 D10 0.01041 0.00013 -0.00172 -0.04793 -0.04965 -0.03924 D11 -1.94634 -0.00026 -0.00230 -0.04962 -0.05184 -1.99818 D12 1.97680 -0.00024 -0.00043 -0.05485 -0.05536 1.92144 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.084573 0.001800 NO RMS Displacement 0.035410 0.001200 NO Predicted change in Energy=-5.402799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.744689 0.327756 -0.006166 2 5 0 -1.978748 0.211907 -0.040518 3 1 0 -4.367398 0.368604 -1.018407 4 1 0 -4.270761 0.362265 1.059289 5 1 0 -2.798419 1.243323 -0.049065 6 1 0 -2.926136 -0.703585 -0.049064 7 1 0 -1.395359 0.173638 -1.075519 8 1 0 -1.413078 0.174801 1.004655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.770070 0.000000 3 H 1.189146 2.585821 0.000000 4 H 1.188754 2.546666 2.079952 0.000000 5 H 1.317395 1.317480 2.041189 2.042671 0.000000 6 H 1.317397 1.317476 2.041189 2.042670 1.951093 7 H 2.585850 1.188711 2.978975 3.586213 2.041179 8 H 2.545891 1.189011 3.585853 2.864346 2.042360 6 7 8 6 H 0.000000 7 H 2.041178 0.000000 8 H 2.042359 2.080250 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.884968 0.000692 0.000001 2 5 0 0.885102 0.000798 -0.000001 3 1 0 -1.489314 1.024818 -0.000002 4 1 0 -1.432687 -1.054362 -0.000002 5 1 0 0.000003 0.026474 0.975547 6 1 0 0.000006 0.026473 -0.975546 7 1 0 1.489661 1.024293 0.000001 8 1 0 1.431659 -1.055148 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5002032 18.1978383 16.7273104 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0448607812 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.00D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000116 Ang= -0.01 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2946614996 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 0.001057062 -0.000069799 0.000365893 2 5 -0.001163669 0.000077142 0.000819387 3 1 0.000263673 -0.000017231 -0.000156418 4 1 -0.000672833 0.000044227 -0.000164218 5 1 -0.000026853 -0.000464558 -0.000114687 6 1 0.000033371 0.000463782 -0.000114723 7 1 -0.000178403 0.000011619 -0.000307976 8 1 0.000687653 -0.000045183 -0.000327258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163669 RMS 0.000457866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553490 RMS 0.000317151 Search for a local minimum. Step number 6 out of a maximum of 44 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 3 4 5 6 DE= 4.08D-05 DEPred=-5.40D-05 R=-7.56D-01 Trust test=-7.56D-01 RLast= 1.83D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 1 0 Eigenvalues --- 0.00653 0.04841 0.05957 0.09473 0.09474 Eigenvalues --- 0.09479 0.09484 0.10460 0.11212 0.17025 Eigenvalues --- 0.17336 0.18104 0.19395 0.19551 0.25357 Eigenvalues --- 0.25412 0.25417 0.25471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.67023468D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36121 0.63879 Iteration 1 RMS(Cart)= 0.02249872 RMS(Int)= 0.00030193 Iteration 2 RMS(Cart)= 0.00033599 RMS(Int)= 0.00004780 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24716 -0.00001 0.00004 0.00027 0.00031 2.24747 R2 2.24642 0.00015 0.00024 0.00042 0.00066 2.24708 R3 2.48952 -0.00039 -0.00216 -0.00096 -0.00312 2.48640 R4 2.48952 -0.00039 -0.00216 -0.00096 -0.00312 2.48640 R5 2.48968 -0.00039 -0.00206 -0.00105 -0.00310 2.48657 R6 2.48967 -0.00039 -0.00206 -0.00104 -0.00310 2.48656 R7 2.24634 0.00018 0.00040 0.00065 0.00105 2.24739 R8 2.24690 0.00004 -0.00014 0.00036 0.00023 2.24713 A1 2.12964 -0.00020 -0.00258 -0.00194 -0.00452 2.12512 A2 1.90133 -0.00031 -0.00160 0.00154 -0.00009 1.90124 A3 1.90133 -0.00031 -0.00160 0.00154 -0.00009 1.90124 A4 1.90380 0.00040 0.00278 -0.00021 0.00255 1.90635 A5 1.90380 0.00040 0.00278 -0.00021 0.00255 1.90635 A6 1.66766 0.00008 0.00109 -0.00031 0.00089 1.66855 A7 1.66752 0.00008 0.00100 -0.00024 0.00088 1.66840 A8 1.90169 -0.00032 -0.00136 0.00088 -0.00050 1.90119 A9 1.90299 0.00044 0.00242 0.00080 0.00320 1.90619 A10 1.90170 -0.00032 -0.00136 0.00088 -0.00050 1.90120 A11 1.90300 0.00044 0.00242 0.00080 0.00320 1.90620 A12 2.13043 -0.00025 -0.00232 -0.00256 -0.00489 2.12554 A13 1.47323 -0.00008 -0.00059 0.00030 -0.00014 1.47309 A14 1.47323 -0.00008 -0.00059 0.00030 -0.00014 1.47309 D1 -1.99775 0.00031 0.03340 -0.00137 0.03202 -1.96574 D2 1.92256 0.00050 0.03590 0.00014 0.03605 1.95862 D3 -0.03924 -0.00007 0.03172 0.00055 0.03227 -0.00697 D4 1.99775 -0.00031 -0.03340 0.00137 -0.03202 1.96574 D5 -1.92257 -0.00050 -0.03590 -0.00014 -0.03605 -1.95862 D6 0.03924 0.00007 -0.03172 -0.00055 -0.03227 0.00697 D7 0.03924 0.00007 -0.03171 -0.00055 -0.03227 0.00697 D8 1.99818 -0.00032 -0.03311 0.00053 -0.03257 1.96562 D9 -1.92144 -0.00055 -0.03537 -0.00152 -0.03691 -1.95835 D10 -0.03924 -0.00007 0.03171 0.00055 0.03227 -0.00697 D11 -1.99818 0.00032 0.03311 -0.00053 0.03257 -1.96561 D12 1.92144 0.00055 0.03536 0.00152 0.03690 1.95834 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.055070 0.001800 NO RMS Displacement 0.022508 0.001200 NO Predicted change in Energy=-6.070064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.743536 0.327681 -0.004063 2 5 0 -1.979933 0.211984 -0.037915 3 1 0 -4.341885 0.366930 -1.031146 4 1 0 -4.299903 0.364176 1.046220 5 1 0 -2.798084 1.242472 -0.025553 6 1 0 -2.925693 -0.702785 -0.025552 7 1 0 -1.421417 0.175348 -1.087236 8 1 0 -1.384137 0.172903 0.990450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.767718 0.000000 3 H 1.189311 2.566969 0.000000 4 H 1.189105 2.565302 2.077791 0.000000 5 H 1.315745 1.315838 2.039881 2.043419 0.000000 6 H 1.315747 1.315833 2.039880 2.043417 1.949439 7 H 2.566848 1.189267 2.927283 3.587893 2.039887 8 H 2.565108 1.189132 3.587864 2.922566 2.043401 6 7 8 6 H 0.000000 7 H 2.039887 0.000000 8 H 2.043400 2.078021 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.883823 -0.000437 0.000001 2 5 0 0.883895 -0.000425 -0.000001 3 1 0 -1.463686 1.037936 -0.000003 4 1 0 -1.461389 -1.039854 -0.000002 5 1 0 -0.000032 0.004135 0.974720 6 1 0 -0.000029 0.004134 -0.974718 7 1 0 1.463597 1.037989 0.000002 8 1 0 1.461176 -1.040031 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6472043 18.2195736 16.7484141 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0626592944 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= 0.01 deg. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2947223210 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 5 -0.000074987 0.000004499 -0.000209418 2 5 0.000009633 0.000000354 -0.000170023 3 1 0.000024025 -0.000001483 0.000032139 4 1 0.000083049 -0.000005334 0.000037168 5 1 0.000014401 0.000025073 0.000133971 6 1 0.000010366 -0.000027230 0.000133937 7 1 0.000000254 -0.000000147 0.000027595 8 1 -0.000066742 0.000004268 0.000014631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209418 RMS 0.000074004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072925 RMS 0.000037178 Search for a local minimum. Step number 7 out of a maximum of 44 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 3 4 5 6 7 DE= -6.08D-05 DEPred=-6.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 7.1352D-01 3.5217D-01 Trust test= 1.00D+00 RLast= 1.17D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 1 0 Eigenvalues --- 0.00642 0.05815 0.06547 0.09480 0.09482 Eigenvalues --- 0.09502 0.09504 0.10413 0.11091 0.17332 Eigenvalues --- 0.17482 0.18109 0.19317 0.19557 0.25404 Eigenvalues --- 0.25408 0.25422 0.25627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.54346902D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79273 0.07137 0.13590 Iteration 1 RMS(Cart)= 0.00065263 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24747 -0.00004 -0.00006 -0.00010 -0.00016 2.24731 R2 2.24708 -0.00001 -0.00009 0.00003 -0.00005 2.24703 R3 2.48640 0.00000 0.00019 -0.00001 0.00018 2.48658 R4 2.48640 0.00000 0.00019 -0.00001 0.00018 2.48658 R5 2.48657 -0.00001 0.00021 -0.00009 0.00011 2.48669 R6 2.48656 -0.00001 0.00020 -0.00009 0.00012 2.48668 R7 2.24739 -0.00002 -0.00013 0.00001 -0.00012 2.24727 R8 2.24713 -0.00002 -0.00008 -0.00001 -0.00009 2.24704 A1 2.12512 0.00005 0.00039 0.00036 0.00075 2.12587 A2 1.90124 0.00003 -0.00032 0.00059 0.00026 1.90151 A3 1.90124 0.00003 -0.00032 0.00059 0.00026 1.90150 A4 1.90635 -0.00007 0.00006 -0.00082 -0.00076 1.90559 A5 1.90635 -0.00007 0.00006 -0.00082 -0.00076 1.90559 A6 1.66855 0.00002 0.00005 0.00001 0.00008 1.66864 A7 1.66840 0.00003 0.00003 0.00008 0.00014 1.66854 A8 1.90119 0.00003 -0.00019 0.00047 0.00028 1.90147 A9 1.90619 -0.00006 -0.00015 -0.00053 -0.00069 1.90550 A10 1.90120 0.00003 -0.00019 0.00047 0.00028 1.90148 A11 1.90620 -0.00006 -0.00015 -0.00054 -0.00069 1.90551 A12 2.12554 0.00003 0.00052 0.00005 0.00057 2.12611 A13 1.47309 -0.00003 -0.00010 -0.00004 -0.00010 1.47299 A14 1.47309 -0.00003 -0.00009 -0.00004 -0.00010 1.47299 D1 -1.96574 0.00000 0.00047 0.00084 0.00131 -1.96443 D2 1.95862 -0.00004 0.00016 0.00054 0.00071 1.95932 D3 -0.00697 0.00005 0.00006 0.00163 0.00169 -0.00528 D4 1.96574 0.00000 -0.00047 -0.00084 -0.00131 1.96443 D5 -1.95862 0.00004 -0.00016 -0.00054 -0.00071 -1.95933 D6 0.00697 -0.00005 -0.00006 -0.00163 -0.00169 0.00528 D7 0.00697 -0.00005 -0.00006 -0.00163 -0.00169 0.00528 D8 1.96562 0.00001 -0.00029 -0.00097 -0.00126 1.96436 D9 -1.95835 0.00002 0.00013 -0.00095 -0.00083 -1.95917 D10 -0.00697 0.00005 0.00006 0.00163 0.00169 -0.00528 D11 -1.96561 -0.00001 0.00029 0.00097 0.00126 -1.96435 D12 1.95834 -0.00002 -0.00013 0.00095 0.00083 1.95917 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-2.998413D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1891 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3157 -DE/DX = 0.0 ! ! R4 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3158 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1893 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1891 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7602 -DE/DX = 0.0001 ! ! A2 A(3,1,5) 108.9332 -DE/DX = 0.0 ! ! A3 A(3,1,6) 108.933 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2261 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 109.2258 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 95.6011 -DE/DX = 0.0 ! ! A7 A(5,2,6) 95.5925 -DE/DX = 0.0 ! ! A8 A(5,2,7) 108.9303 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.2168 -DE/DX = -0.0001 ! ! A10 A(6,2,7) 108.9306 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.217 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 121.7844 -DE/DX = 0.0 ! ! A13 A(1,5,2) 84.4017 -DE/DX = 0.0 ! ! A14 A(1,6,2) 84.4019 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -112.6284 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) 112.2205 -DE/DX = 0.0 ! ! D3 D(6,1,5,2) -0.3995 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 112.6285 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) -112.2207 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 0.3995 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) 0.3995 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) 112.6215 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -112.205 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) -0.3995 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -112.6212 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 112.2048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.743536 0.327681 -0.004063 2 5 0 -1.979933 0.211984 -0.037915 3 1 0 -4.341885 0.366930 -1.031146 4 1 0 -4.299903 0.364176 1.046220 5 1 0 -2.798084 1.242472 -0.025553 6 1 0 -2.925693 -0.702785 -0.025552 7 1 0 -1.421417 0.175348 -1.087236 8 1 0 -1.384137 0.172903 0.990450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.767718 0.000000 3 H 1.189311 2.566969 0.000000 4 H 1.189105 2.565302 2.077791 0.000000 5 H 1.315745 1.315838 2.039881 2.043419 0.000000 6 H 1.315747 1.315833 2.039880 2.043417 1.949439 7 H 2.566848 1.189267 2.927283 3.587893 2.039887 8 H 2.565108 1.189132 3.587864 2.922566 2.043401 6 7 8 6 H 0.000000 7 H 2.039887 0.000000 8 H 2.043400 2.078021 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.883823 -0.000437 0.000001 2 5 0 0.883895 -0.000425 -0.000001 3 1 0 -1.463686 1.037936 -0.000003 4 1 0 -1.461389 -1.039854 -0.000002 5 1 0 -0.000032 0.004135 0.974720 6 1 0 -0.000029 0.004134 -0.974718 7 1 0 1.463597 1.037989 0.000002 8 1 0 1.461176 -1.040031 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6472043 18.2195736 16.7484141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.76919 -6.76891 -0.66563 -0.45872 -0.42533 Alpha occ. eigenvalues -- -0.38582 -0.37263 -0.32760 Alpha virt. eigenvalues -- -0.03054 0.07766 0.14087 0.14975 0.17585 Alpha virt. eigenvalues -- 0.20334 0.20777 0.27847 0.35771 0.36690 Alpha virt. eigenvalues -- 0.37059 0.42572 0.45710 0.66011 0.69783 Alpha virt. eigenvalues -- 0.73620 0.81562 0.82900 0.86498 0.91518 Alpha virt. eigenvalues -- 0.93918 0.97002 1.02269 1.19854 1.31979 Alpha virt. eigenvalues -- 1.47565 1.54793 1.58181 1.61133 1.74591 Alpha virt. eigenvalues -- 1.84657 1.88007 1.97205 1.99320 2.29265 Alpha virt. eigenvalues -- 2.29856 2.43454 2.43858 2.47702 2.49565 Alpha virt. eigenvalues -- 2.62021 2.71147 2.75810 2.76853 2.88487 Alpha virt. eigenvalues -- 2.99614 3.13337 3.16024 3.24013 3.29228 Alpha virt. eigenvalues -- 3.55644 3.62465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.76919 -6.76891 -0.66563 -0.45872 -0.42533 1 1 B 1S 0.66178 0.74022 -0.13537 0.12835 0.00000 2 2S 0.03836 0.04215 0.22858 -0.21274 0.00000 3 2PX 0.00091 0.00220 0.13097 0.12434 0.00000 4 2PY 0.00000 0.00000 0.00046 -0.00009 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.26365 6 3S -0.01858 -0.02014 0.12669 -0.22868 0.00000 7 3PX -0.00070 -0.00390 0.00884 0.01873 0.00000 8 3PY -0.00003 0.00001 0.00006 -0.00028 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05279 10 4XX -0.00651 -0.00610 0.01466 0.00872 0.00000 11 4YY -0.00629 -0.00725 -0.00671 -0.01458 0.00000 12 4ZZ -0.00630 -0.00685 0.00066 0.00256 0.00000 13 4XY 0.00000 0.00000 0.00008 0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03464 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 16 2 B 1S 0.74021 -0.66179 -0.13537 -0.12835 0.00000 17 2S 0.04282 -0.03761 0.22858 0.21274 0.00000 18 2PX -0.00115 0.00209 -0.13097 0.12432 0.00000 19 2PY 0.00000 0.00000 0.00046 0.00012 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.26362 21 3S -0.02071 0.01794 0.12671 0.22869 0.00000 22 3PX 0.00113 -0.00380 -0.00885 0.01873 0.00000 23 3PY -0.00002 -0.00001 0.00006 0.00029 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05280 25 4XX -0.00715 0.00534 0.01466 -0.00872 0.00000 26 4YY -0.00706 0.00650 -0.00671 0.01459 0.00000 27 4ZZ -0.00703 0.00610 0.00066 -0.00256 0.00000 28 4XY 0.00000 0.00000 -0.00008 0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03464 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 31 3 H 1S -0.00042 -0.00022 0.05898 -0.14860 0.00000 32 2S 0.00413 0.00235 0.02541 -0.11409 0.00000 33 3PX 0.00024 0.00021 0.00359 -0.00251 0.00000 34 3PY -0.00030 -0.00023 -0.00417 0.00744 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00369 36 4 H 1S -0.00042 -0.00022 0.05885 -0.14843 0.00000 37 2S 0.00411 0.00236 0.02537 -0.11416 0.00000 38 3PX 0.00024 0.00021 0.00357 -0.00249 0.00000 39 3PY 0.00030 0.00024 0.00417 -0.00745 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00368 41 5 H 1S -0.00091 -0.00005 0.17755 -0.00001 0.26137 42 2S 0.00705 0.00039 0.08475 -0.00001 0.26652 43 3PX -0.00002 0.00033 0.00000 0.00931 0.00000 44 3PY 0.00000 0.00000 -0.00006 0.00000 -0.00008 45 3PZ 0.00013 0.00001 -0.01188 0.00000 -0.00749 46 6 H 1S -0.00091 -0.00005 0.17755 -0.00001 -0.26137 47 2S 0.00705 0.00039 0.08475 -0.00001 -0.26652 48 3PX -0.00002 0.00033 0.00000 0.00931 0.00000 49 3PY 0.00000 0.00000 -0.00006 0.00000 0.00008 50 3PZ -0.00013 -0.00001 0.01188 0.00000 -0.00749 51 7 H 1S -0.00044 0.00017 0.05900 0.14862 0.00000 52 2S 0.00437 -0.00187 0.02541 0.11410 0.00000 53 3PX -0.00027 0.00018 -0.00359 -0.00251 0.00000 54 3PY -0.00032 0.00020 -0.00418 -0.00744 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00369 56 8 H 1S -0.00044 0.00017 0.05886 0.14840 0.00000 57 2S 0.00435 -0.00189 0.02538 0.11414 0.00000 58 3PX -0.00027 0.00018 -0.00357 -0.00248 0.00000 59 3PY 0.00032 -0.00020 0.00417 0.00745 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00368 6 7 8 9 10 O O O V V Eigenvalues -- -0.38582 -0.37263 -0.32760 -0.03054 0.07766 1 1 B 1S 0.00093 0.04154 0.00006 0.00000 0.03493 2 2S -0.00138 -0.05498 -0.00019 0.00000 -0.06948 3 2PX 0.00435 0.30325 -0.00009 0.00000 -0.22992 4 2PY 0.29540 -0.00456 0.29319 0.00000 0.00051 5 2PZ 0.00000 0.00000 0.00000 -0.39574 0.00000 6 3S -0.00151 -0.06711 0.00035 0.00000 -0.40425 7 3PX 0.00097 0.07119 0.00028 0.00000 -0.70322 8 3PY 0.11838 -0.00191 0.05533 0.00000 -0.00134 9 3PZ 0.00000 0.00000 0.00000 -0.56009 -0.00001 10 4XX 0.00021 0.01450 0.00004 0.00000 -0.02727 11 4YY -0.00041 -0.02477 -0.00003 0.00000 -0.02302 12 4ZZ 0.00020 0.01159 0.00002 0.00000 0.02988 13 4XY -0.00372 0.00020 -0.01980 0.00000 0.00029 14 4XZ 0.00000 0.00000 0.00000 -0.00081 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 16 2 B 1S 0.00094 0.04155 -0.00007 0.00000 0.03494 17 2S -0.00140 -0.05502 0.00020 0.00000 -0.06951 18 2PX -0.00435 -0.30323 0.00001 0.00000 0.23006 19 2PY 0.29563 -0.00466 -0.29296 0.00000 0.00049 20 2PZ 0.00000 0.00000 0.00000 0.39580 0.00000 21 3S -0.00154 -0.06713 -0.00032 0.00000 -0.40424 22 3PX -0.00097 -0.07121 0.00031 0.00000 0.70351 23 3PY 0.11840 -0.00193 -0.05520 0.00000 -0.00133 24 3PZ 0.00000 0.00000 0.00000 0.56018 0.00001 25 4XX 0.00021 0.01450 -0.00005 0.00000 -0.02726 26 4YY -0.00041 -0.02477 0.00004 0.00000 -0.02304 27 4ZZ 0.00020 0.01159 -0.00002 0.00000 0.02988 28 4XY 0.00373 -0.00020 -0.01980 0.00000 -0.00029 29 4XZ 0.00000 0.00000 0.00000 -0.00081 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 31 3 H 1S 0.15383 -0.14791 0.18254 0.00000 -0.06203 32 2S 0.12838 -0.15897 0.21814 0.00000 -0.29742 33 3PX 0.00487 0.00038 0.00424 0.00000 -0.00441 34 3PY -0.00373 0.00607 -0.00384 0.00000 -0.00487 35 3PZ 0.00000 0.00000 0.00000 -0.01110 0.00000 36 4 H 1S -0.15886 -0.14249 -0.18280 0.00000 -0.06040 37 2S -0.13348 -0.15414 -0.21830 0.00000 -0.29195 38 3PX -0.00487 0.00056 -0.00423 0.00000 -0.00455 39 3PY -0.00395 -0.00595 -0.00387 0.00000 0.00487 40 3PZ 0.00000 0.00000 0.00000 -0.01109 0.00000 41 5 H 1S 0.00226 0.11672 -0.00002 -0.00002 0.13393 42 2S 0.00155 0.08017 -0.00002 -0.00003 1.33701 43 3PX 0.00000 0.00000 -0.00004 0.01801 0.00000 44 3PY 0.00909 -0.00020 0.00000 0.00000 0.00001 45 3PZ -0.00012 -0.00544 0.00000 0.00000 0.01097 46 6 H 1S 0.00226 0.11672 -0.00002 0.00002 0.13392 47 2S 0.00155 0.08017 -0.00002 0.00002 1.33701 48 3PX 0.00000 0.00000 -0.00004 -0.01801 0.00000 49 3PY 0.00909 -0.00020 0.00000 0.00000 0.00001 50 3PZ 0.00012 0.00544 0.00000 0.00000 -0.01097 51 7 H 1S 0.15396 -0.14798 -0.18236 0.00000 -0.06205 52 2S 0.12852 -0.15904 -0.21797 0.00000 -0.29750 53 3PX -0.00487 -0.00038 0.00424 0.00000 0.00442 54 3PY -0.00374 0.00607 0.00384 0.00000 -0.00487 55 3PZ 0.00000 0.00000 0.00000 0.01110 0.00000 56 8 H 1S -0.15902 -0.14242 0.18273 0.00000 -0.06042 57 2S -0.13366 -0.15407 0.21826 0.00000 -0.29198 58 3PX 0.00488 -0.00056 -0.00423 0.00000 0.00456 59 3PY -0.00396 -0.00595 0.00387 0.00000 0.00487 60 3PZ 0.00000 0.00000 0.00000 0.01109 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.14087 0.14975 0.17585 0.20334 0.20777 1 1 B 1S 0.00072 0.15410 -0.10634 0.02005 0.00000 2 2S -0.00202 -0.12634 0.26438 -0.04059 -0.00001 3 2PX 0.00005 -0.15386 -0.03577 0.24714 0.00003 4 2PY 0.23202 -0.00106 0.00232 0.00030 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.09061 6 3S -0.01049 -2.42079 2.02216 -0.17875 -0.00002 7 3PX 0.00637 -1.00586 -0.42520 1.56540 0.00018 8 3PY 0.96093 -0.00387 0.00995 0.00301 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00015 1.42513 10 4XX -0.00028 0.00240 0.05075 -0.01260 0.00000 11 4YY 0.00020 -0.00747 0.00960 0.01964 0.00000 12 4ZZ -0.00023 -0.03482 0.00477 -0.00618 0.00000 13 4XY 0.05302 -0.00008 0.00045 0.00003 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04346 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00058 16 2 B 1S 0.00058 -0.15415 -0.10629 -0.01987 0.00000 17 2S -0.00190 0.12649 0.26434 0.04012 0.00000 18 2PX -0.00025 -0.15386 0.03628 0.24693 0.00003 19 2PY 0.23194 0.00083 0.00225 -0.00030 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00001 0.09060 21 3S -0.00839 2.42182 2.02109 0.17487 -0.00001 22 3PX -0.00728 -1.00553 0.42803 1.56414 0.00018 23 3PY 0.96098 0.00294 0.00939 -0.00282 0.00000 24 3PZ 0.00000 0.00001 0.00001 -0.00015 1.42479 25 4XX -0.00029 -0.00237 0.05077 0.01252 0.00000 26 4YY 0.00021 0.00746 0.00957 -0.01968 0.00000 27 4ZZ -0.00020 0.03483 0.00475 0.00616 0.00000 28 4XY -0.05303 -0.00004 -0.00045 0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.04347 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00057 31 3 H 1S -0.10242 0.04418 -0.00562 0.08130 0.00001 32 2S -1.02992 0.58679 -1.06927 0.98576 0.00011 33 3PX 0.01046 -0.00814 -0.00927 0.01074 0.00000 34 3PY 0.00023 0.00178 -0.00504 0.00974 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.01273 36 4 H 1S 0.10346 0.04371 -0.00453 0.08164 0.00001 37 2S 1.04812 0.58063 -1.05085 0.98849 0.00012 38 3PX -0.01035 -0.00809 -0.00946 0.01072 0.00000 39 3PY 0.00011 -0.00180 0.00499 -0.00970 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.01298 41 5 H 1S 0.00027 0.00000 0.00292 0.00000 -0.19897 42 2S -0.00376 -0.00009 -0.99901 0.00086 -1.87517 43 3PX 0.00001 0.01861 0.00000 0.00199 0.00000 44 3PY 0.02141 -0.00001 0.00007 0.00000 -0.00018 45 3PZ -0.00006 0.00000 -0.00802 0.00000 0.01025 46 6 H 1S 0.00026 0.00000 0.00292 -0.00004 0.19897 47 2S -0.00376 -0.00009 -0.99900 0.00047 1.87519 48 3PX 0.00001 0.01861 0.00000 0.00199 0.00000 49 3PY 0.02141 -0.00001 0.00007 0.00000 0.00018 50 3PZ 0.00006 0.00000 0.00802 0.00000 0.01025 51 7 H 1S -0.10243 -0.04410 -0.00576 -0.08135 -0.00001 52 2S -1.03036 -0.58653 -1.07011 -0.98365 -0.00010 53 3PX -0.01047 -0.00812 0.00930 0.01072 0.00000 54 3PY 0.00023 -0.00179 -0.00506 -0.00973 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.01273 56 8 H 1S 0.10341 -0.04380 -0.00468 -0.08167 -0.00001 57 2S 1.04771 -0.58234 -1.05239 -0.98589 -0.00010 58 3PX 0.01034 -0.00809 0.00948 0.01070 0.00000 59 3PY 0.00011 0.00180 0.00501 0.00969 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.01298 16 17 18 19 20 V V V V V Eigenvalues -- 0.27847 0.35771 0.36690 0.37059 0.42572 1 1 B 1S -0.00036 -0.04655 0.00000 0.00044 0.03117 2 2S 0.00023 -0.02182 0.00000 0.00045 0.19417 3 2PX -0.00002 -0.65683 0.00001 0.00817 -0.75971 4 2PY -0.48717 -0.00854 0.00000 -0.67397 0.00057 5 2PZ 0.00000 0.00000 0.75884 0.00001 0.00001 6 3S 0.00956 0.15721 0.00000 0.00182 -0.00299 7 3PX 0.00856 0.97383 -0.00001 -0.01177 1.05895 8 3PY -1.93278 0.01015 -0.00001 0.77731 0.00051 9 3PZ 0.00000 0.00000 -0.32773 0.00000 0.00000 10 4XX 0.00005 -0.08275 0.00000 0.00115 0.08942 11 4YY 0.00007 0.04174 0.00000 -0.00039 0.03858 12 4ZZ -0.00001 0.03327 0.00000 -0.00052 -0.05275 13 4XY 0.01340 0.00008 0.00000 0.02279 -0.00013 14 4XZ 0.00000 0.00000 0.04937 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 16 2 B 1S 0.00033 -0.04655 0.00000 0.00044 -0.03118 17 2S -0.00016 -0.02169 0.00000 0.00036 -0.19426 18 2PX 0.00009 0.65701 0.00000 -0.00838 -0.75959 19 2PY 0.48754 -0.00868 0.00000 -0.67359 -0.00035 20 2PZ 0.00000 0.00000 0.75887 0.00001 0.00000 21 3S -0.00883 0.15725 0.00000 0.00173 0.00288 22 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0.00000 57 2S -0.00030 -0.00315 -0.00001 0.00000 0.00000 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.22693 42 2S 0.12384 0.16939 43 3PX 0.00000 0.00000 0.00017 44 3PY 0.00000 0.00000 0.00000 0.00017 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 46 6 H 1S -0.00041 -0.01005 0.00000 0.00000 0.00001 47 2S -0.01005 -0.03841 0.00000 0.00000 -0.00009 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00001 -0.00009 0.00000 0.00000 0.00000 51 7 H 1S -0.00007 -0.00124 0.00001 0.00001 0.00000 52 2S -0.00258 -0.00625 0.00011 0.00008 -0.00004 53 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 56 8 H 1S -0.00007 -0.00125 0.00001 0.00001 0.00000 57 2S -0.00257 -0.00624 0.00010 0.00008 -0.00004 58 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.22693 47 2S 0.12384 0.16939 48 3PX 0.00000 0.00000 0.00017 49 3PY 0.00000 0.00000 0.00000 0.00017 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 51 7 H 1S -0.00007 -0.00124 0.00001 0.00001 0.00000 52 2S -0.00258 -0.00625 0.00011 0.00008 -0.00004 53 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 56 8 H 1S -0.00007 -0.00125 0.00001 0.00001 0.00000 57 2S -0.00257 -0.00624 0.00010 0.00008 -0.00004 58 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20885 52 2S 0.13367 0.20602 53 3PX 0.00000 0.00000 0.00012 54 3PY 0.00000 0.00000 0.00000 0.00028 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 56 8 H 1S -0.00011 -0.00335 0.00000 0.00001 0.00000 57 2S -0.00333 -0.01532 0.00000 0.00007 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20890 57 2S 0.13365 0.20587 58 3PX 0.00000 0.00000 0.00012 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 B 1S 1.99167 2 2S 0.56149 3 2PX 0.54239 4 2PY 0.69204 5 2PZ 0.31930 6 3S 0.42925 7 3PX 0.09299 8 3PY 0.22745 9 3PZ 0.07699 10 4XX 0.00739 11 4YY 0.01838 12 4ZZ -0.00450 13 4XY 0.00905 14 4XZ 0.01976 15 4YZ 0.00000 16 2 B 1S 1.99167 17 2S 0.56150 18 2PX 0.54233 19 2PY 0.69208 20 2PZ 0.31924 21 3S 0.42929 22 3PX 0.09301 23 3PY 0.22739 24 3PZ 0.07700 25 4XX 0.00738 26 4YY 0.01839 27 4ZZ -0.00451 28 4XY 0.00905 29 4XZ 0.01976 30 4YZ 0.00000 31 3 H 1S 0.52204 32 2S 0.50170 33 3PX 0.00187 34 3PY 0.00397 35 3PZ 0.00049 36 4 H 1S 0.52215 37 2S 0.50172 38 3PX 0.00187 39 3PY 0.00398 40 3PZ 0.00049 41 5 H 1S 0.54015 42 2S 0.40563 43 3PX 0.00209 44 3PY 0.00226 45 3PZ 0.00597 46 6 H 1S 0.54015 47 2S 0.40563 48 3PX 0.00209 49 3PY 0.00226 50 3PZ 0.00597 51 7 H 1S 0.52205 52 2S 0.50167 53 3PX 0.00187 54 3PY 0.00397 55 3PZ 0.00049 56 8 H 1S 0.52214 57 2S 0.50173 58 3PX 0.00187 59 3PY 0.00398 60 3PZ 0.00049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620917 0.171441 0.411124 0.411130 0.204939 0.204937 2 B 0.171441 3.620910 -0.020594 -0.020245 0.204903 0.204905 3 H 0.411124 -0.020594 0.682662 -0.021953 -0.009877 -0.009877 4 H 0.411130 -0.020245 -0.021953 0.682488 -0.009854 -0.009854 5 H 0.204939 0.204903 -0.009877 -0.009854 0.644799 -0.059065 6 H 0.204937 0.204905 -0.009877 -0.009854 -0.059065 0.644799 7 H -0.020596 0.411128 -0.003674 0.002266 -0.009877 -0.009877 8 H -0.020254 0.411130 0.002267 -0.003767 -0.009858 -0.009858 7 8 1 B -0.020596 -0.020254 2 B 0.411128 0.411130 3 H -0.003674 0.002267 4 H 0.002266 -0.003767 5 H -0.009877 -0.009858 6 H -0.009877 -0.009858 7 H 0.682630 -0.021941 8 H -0.021941 0.682489 Mulliken charges: 1 1 B 0.016361 2 B 0.016421 3 H -0.030079 4 H -0.030212 5 H 0.043888 6 H 0.043889 7 H -0.030060 8 H -0.030208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.043846 2 B -0.043846 Electronic spatial extent (au): = 118.2034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0030 Z= 0.0000 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4960 YY= -17.4591 ZZ= -14.5514 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6605 YY= -0.6236 ZZ= 2.2841 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0029 ZZZ= 0.0000 XYY= 0.0007 XXY= -0.0039 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0057 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.5485 YYYY= -44.3854 ZZZZ= -24.0458 XXXY= 0.0011 XXXZ= 0.0000 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.1455 XXZZ= -23.5882 YYZZ= -12.1205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 3.206265929444D+01 E-N=-1.850218882027D+02 KE= 5.269565540263D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.769187 10.795728 2 O -6.768913 10.798417 3 O -0.665627 0.885574 4 O -0.458720 0.911555 5 O -0.425330 0.698447 6 O -0.385820 0.676377 7 O -0.372630 0.796819 8 O -0.327601 0.784911 9 V -0.030538 0.809192 10 V 0.077659 0.723150 11 V 0.140868 0.732469 12 V 0.149749 1.245498 13 V 0.175852 0.908305 14 V 0.203337 0.728262 15 V 0.207770 0.691441 16 V 0.278474 1.019100 17 V 0.357712 1.168575 18 V 0.366898 1.410361 19 V 0.370586 1.269312 20 V 0.425722 1.604725 21 V 0.457103 1.538242 22 V 0.660108 1.308123 23 V 0.697833 1.519116 24 V 0.736199 1.603105 25 V 0.815621 1.886488 26 V 0.828997 1.894473 27 V 0.864976 1.889395 28 V 0.915177 2.124726 29 V 0.939184 2.278068 30 V 0.970017 2.232094 31 V 1.022693 1.868333 32 V 1.198535 2.048200 33 V 1.319794 2.310813 34 V 1.475647 2.405523 35 V 1.547929 2.709643 36 V 1.581807 2.648849 37 V 1.611335 2.757233 38 V 1.745910 2.715381 39 V 1.846571 2.954762 40 V 1.880074 3.057315 41 V 1.972052 2.780522 42 V 1.993196 2.793231 43 V 2.292648 3.075187 44 V 2.298560 3.084929 45 V 2.434541 3.243478 46 V 2.438581 3.300491 47 V 2.477023 3.311769 48 V 2.495651 3.332866 49 V 2.620213 3.569678 50 V 2.711471 3.573446 51 V 2.758100 3.902273 52 V 2.768525 3.971131 53 V 2.884870 3.982038 54 V 2.996139 4.176317 55 V 3.133370 4.444793 56 V 3.160242 4.396135 57 V 3.240131 4.463981 58 V 3.292278 4.610888 59 V 3.556438 7.844707 60 V 3.624647 7.634216 Total kinetic energy from orbitals= 5.269565540263D+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: Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.67621 2 B 1 S Val( 2S) 0.86131 -0.06663 3 B 1 S Ryd( 3S) 0.00031 0.74321 4 B 1 S Ryd( 4S) 0.00001 3.50245 5 B 1 px Val( 2p) 0.76563 0.02242 6 B 1 px Ryd( 3p) 0.00137 0.38759 7 B 1 py Val( 2p) 1.04352 0.05625 8 B 1 py Ryd( 3p) 0.00169 0.53861 9 B 1 pz Val( 2p) 0.48441 0.00770 10 B 1 pz Ryd( 3p) 0.00054 0.39710 11 B 1 dxy Ryd( 3d) 0.00058 1.96064 12 B 1 dxz Ryd( 3d) 0.00198 1.84506 13 B 1 dyz Ryd( 3d) 0.00000 1.43858 14 B 1 dx2y2 Ryd( 3d) 0.00129 1.95820 15 B 1 dz2 Ryd( 3d) 0.00023 1.77652 16 B 2 S Cor( 1S) 1.99917 -6.67624 17 B 2 S Val( 2S) 0.86135 -0.06667 18 B 2 S Ryd( 3S) 0.00031 0.74324 19 B 2 S Ryd( 4S) 0.00001 3.50241 20 B 2 px Val( 2p) 0.76550 0.02238 21 B 2 px Ryd( 3p) 0.00137 0.38761 22 B 2 py Val( 2p) 1.04351 0.05629 23 B 2 py Ryd( 3p) 0.00168 0.53866 24 B 2 pz Val( 2p) 0.48432 0.00766 25 B 2 pz Ryd( 3p) 0.00054 0.39710 26 B 2 dxy Ryd( 3d) 0.00058 1.96041 27 B 2 dxz Ryd( 3d) 0.00198 1.84492 28 B 2 dyz Ryd( 3d) 0.00000 1.43857 29 B 2 dx2y2 Ryd( 3d) 0.00130 1.95840 30 B 2 dz2 Ryd( 3d) 0.00023 1.77644 31 H 3 S Val( 1S) 0.98374 0.01557 32 H 3 S Ryd( 2S) 0.00041 0.73841 33 H 3 px Ryd( 2p) 0.00010 2.45448 34 H 3 py Ryd( 2p) 0.00029 2.75841 35 H 3 pz Ryd( 2p) 0.00001 2.22209 36 H 4 S Val( 1S) 0.98383 0.01557 37 H 4 S Ryd( 2S) 0.00041 0.73844 38 H 4 px Ryd( 2p) 0.00010 2.45327 39 H 4 py Ryd( 2p) 0.00029 2.75979 40 H 4 pz Ryd( 2p) 0.00001 2.22255 41 H 5 S Val( 1S) 0.86664 -0.00595 42 H 5 S Ryd( 2S) 0.00125 0.70495 43 H 5 px Ryd( 2p) 0.00003 2.60874 44 H 5 py Ryd( 2p) 0.00012 2.15501 45 H 5 pz Ryd( 2p) 0.00082 2.67469 46 H 6 S Val( 1S) 0.86664 -0.00595 47 H 6 S Ryd( 2S) 0.00125 0.70495 48 H 6 px Ryd( 2p) 0.00003 2.60875 49 H 6 py Ryd( 2p) 0.00012 2.15501 50 H 6 pz Ryd( 2p) 0.00082 2.67469 51 H 7 S Val( 1S) 0.98374 0.01557 52 H 7 S Ryd( 2S) 0.00041 0.73835 53 H 7 px Ryd( 2p) 0.00010 2.45440 54 H 7 py Ryd( 2p) 0.00029 2.75849 55 H 7 pz Ryd( 2p) 0.00001 2.22208 56 H 8 S Val( 1S) 0.98384 0.01554 57 H 8 S Ryd( 2S) 0.00041 0.73841 58 H 8 px Ryd( 2p) 0.00010 2.45309 59 H 8 py Ryd( 2p) 0.00029 2.75987 60 H 8 pz Ryd( 2p) 0.00001 2.22251 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.16205 1.99917 3.15488 0.00800 5.16205 B 2 -0.16185 1.99917 3.15468 0.00800 5.16185 H 3 0.01546 0.00000 0.98374 0.00080 0.98454 H 4 0.01537 0.00000 0.98383 0.00080 0.98463 H 5 0.13113 0.00000 0.86664 0.00223 0.86887 H 6 0.13113 0.00000 0.86664 0.00223 0.86887 H 7 0.01545 0.00000 0.98374 0.00081 0.98455 H 8 0.01536 0.00000 0.98384 0.00080 0.98464 ======================================================================= * Total * 0.00000 3.99835 11.97798 0.02367 16.00000 Natural Population -------------------------------------------------------- Core 3.99835 ( 99.9587% of 4) Valence 11.97798 ( 99.8165% of 12) Natural Minimal Basis 15.97633 ( 99.8521% of 16) Natural Rydberg Basis 0.02367 ( 0.1479% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.86)2p( 2.29) B 2 [core]2S( 0.86)2p( 2.29) H 3 1S( 0.98) H 4 1S( 0.98) H 5 1S( 0.87) H 6 1S( 0.87) H 7 1S( 0.98) H 8 1S( 0.98) 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 13.70110 2.29890 2 4 0 2 2 4 0.68 2(2) 1.90 13.70110 2.29890 2 4 0 2 2 4 0.68 3(1) 1.80 13.70110 2.29890 2 4 0 2 2 4 0.68 4(2) 1.80 13.70110 2.29890 2 4 0 2 2 4 0.68 5(1) 1.70 13.70110 2.29890 2 4 0 2 2 4 0.68 6(2) 1.70 13.70110 2.29890 2 4 0 2 2 4 0.68 7(1) 1.60 13.70110 2.29890 2 4 0 2 2 4 0.68 8(2) 1.60 13.70110 2.29890 2 4 0 2 2 4 0.68 9(1) 1.50 13.70110 2.29890 2 4 0 2 2 4 0.68 10(2) 1.50 13.70110 2.29890 2 4 0 2 2 4 0.68 11(1) 1.90 13.70110 2.29890 2 4 0 2 2 4 0.68 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99835 ( 99.959% of 4) Valence Lewis 9.70275 ( 80.856% of 12) ================== ============================ Total Lewis 13.70110 ( 85.632% of 16) ----------------------------------------------------- Valence non-Lewis 2.29010 ( 14.313% of 16) Rydberg non-Lewis 0.00881 ( 0.055% of 16) ================== ============================ Total non-Lewis 2.29890 ( 14.368% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99191) BD ( 1) B 1 - H 3 ( 50.71%) 0.7121* B 1 s( 31.81%)p 2.14( 68.13%)d 0.00( 0.06%) -0.0002 0.5640 0.0060 0.0004 -0.4266 -0.0142 0.7061 -0.0218 0.0000 0.0000 -0.0145 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7020* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0099 -0.0165 0.0000 2. (1.99204) BD ( 1) B 1 - H 4 ( 50.71%) 0.7121* B 1 s( 31.86%)p 2.14( 68.08%)d 0.00( 0.06%) -0.0002 0.5644 0.0059 0.0005 -0.4244 -0.0141 -0.7071 0.0217 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7020* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0099 0.0166 0.0000 3. (1.99191) BD ( 1) B 2 - H 7 ( 50.71%) 0.7121* B 2 s( 31.82%)p 2.14( 68.12%)d 0.00( 0.06%) -0.0002 0.5641 0.0060 0.0004 0.4265 0.0142 0.7061 -0.0218 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7020* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 -0.0099 -0.0165 0.0000 4. (1.99204) BD ( 1) B 2 - H 8 ( 50.71%) 0.7121* B 2 s( 31.87%)p 2.14( 68.07%)d 0.00( 0.06%) -0.0002 0.5645 0.0059 0.0005 0.4243 0.0142 -0.7071 0.0217 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7021* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 -0.0099 0.0166 0.0000 5. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99917) CR ( 1) B 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.64882) LP*( 1) B 1 s( 36.33%)p 1.75( 63.55%)d 0.00( 0.11%) 0.0000 0.6025 -0.0165 -0.0014 0.7972 0.0059 0.0014 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0335 0.0010 8. (0.48693) LP*( 2) B 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0332 0.0000 0.0637 0.0002 0.0000 0.0000 9. (0.64874) LP*( 1) B 2 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) 0.0000 0.6024 -0.0165 -0.0014 -0.7973 -0.0059 0.0014 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0335 0.0010 10. (0.48683) LP*( 2) B 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0332 0.0000 -0.0637 0.0002 0.0000 0.0000 11. (0.86742) LP ( 1) H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 0.0000 -0.0002 -0.0300 12. (0.86742) LP ( 1) H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 0.0000 -0.0002 0.0300 13. (0.00110) RY*( 1) B 1 s( 6.21%)p14.48( 89.97%)d 0.61( 3.82%) 0.0000 -0.0124 0.2337 -0.0858 0.0270 -0.9481 0.0000 0.0007 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.1369 -0.1395 14. (0.00097) RY*( 2) B 1 s( 0.00%)p 1.00( 82.71%)d 0.21( 17.29%) 0.0000 0.0000 0.0006 -0.0002 -0.0002 0.0002 0.0365 0.9087 0.0000 0.0000 0.4158 0.0000 0.0000 -0.0004 -0.0002 15. (0.00001) RY*( 3) B 1 s( 94.47%)p 0.06( 5.30%)d 0.00( 0.23%) 16. (0.00000) RY*( 4) B 1 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 17. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 17.33%)d 4.77( 82.67%) 19. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 20. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 2.21%)d44.28( 97.79%) 22. (0.00001) RY*(10) B 1 s( 0.01%)p 1.00( 2.05%)d47.83( 97.94%) 23. (0.00110) RY*( 1) B 2 s( 6.21%)p14.48( 89.97%)d 0.61( 3.82%) 0.0000 -0.0125 0.2337 -0.0858 -0.0270 0.9481 0.0000 0.0007 0.0000 0.0000 0.0015 0.0000 0.0000 -0.1369 -0.1394 24. (0.00097) RY*( 2) B 2 s( 0.00%)p 1.00( 82.70%)d 0.21( 17.30%) 0.0000 0.0000 0.0006 -0.0002 0.0002 -0.0003 0.0364 0.9087 0.0000 0.0000 -0.4160 0.0000 0.0000 -0.0005 -0.0002 25. (0.00001) RY*( 3) B 2 s( 94.47%)p 0.06( 5.30%)d 0.00( 0.23%) 26. (0.00000) RY*( 4) B 2 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 27. (0.00000) RY*( 5) B 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) B 2 s( 0.00%)p 1.00( 17.34%)d 4.77( 82.66%) 29. (0.00000) RY*( 7) B 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 30. (0.00000) RY*( 8) B 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 9) B 2 s( 0.00%)p 1.00( 2.21%)d44.28( 97.79%) 32. (0.00001) RY*(10) B 2 s( 0.01%)p 1.00( 2.05%)d47.87( 97.95%) 33. (0.00042) RY*( 1) H 3 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0519 0.1279 0.0000 34. (0.00000) RY*( 2) H 3 s( 0.28%)p99.99( 99.72%) 35. (0.00001) RY*( 3) H 3 s( 1.67%)p58.94( 98.33%) 36. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 37. (0.00042) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0532 -0.1275 0.0000 38. (0.00000) RY*( 2) H 4 s( 0.29%)p99.99( 99.71%) 39. (0.00001) RY*( 3) H 4 s( 1.66%)p59.35( 98.34%) 40. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00125) RY*( 1) H 5 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 0.0000 0.0003 -0.0767 42. (0.00012) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0004 0.0002 0.0000 1.0000 0.0060 43. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 4) H 5 s( 0.68%)p99.99( 99.32%) 45. (0.00125) RY*( 1) H 6 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 0.0000 0.0003 0.0767 46. (0.00012) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0004 0.0002 0.0000 1.0000 -0.0060 47. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 4) H 6 s( 0.68%)p99.99( 99.32%) 49. (0.00042) RY*( 1) H 7 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 -0.0519 0.1279 0.0000 50. (0.00000) RY*( 2) H 7 s( 0.28%)p99.99( 99.72%) 51. (0.00001) RY*( 3) H 7 s( 1.67%)p58.95( 98.33%) 52. (0.00001) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 53. (0.00042) RY*( 1) H 8 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 -0.0532 -0.1275 0.0000 54. (0.00000) RY*( 2) H 8 s( 0.29%)p99.99( 99.71%) 55. (0.00001) RY*( 3) H 8 s( 1.66%)p59.32( 98.34%) 56. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 57. (0.00471) BD*( 1) B 1 - H 3 ( 49.29%) 0.7020* B 1 s( 31.81%)p 2.14( 68.13%)d 0.00( 0.06%) 0.0002 -0.5640 -0.0060 -0.0004 0.4266 0.0142 -0.7061 0.0218 0.0000 0.0000 0.0145 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0099 0.0165 0.0000 58. (0.00468) BD*( 1) B 1 - H 4 ( 49.29%) 0.7020* B 1 s( 31.86%)p 2.14( 68.08%)d 0.00( 0.06%) 0.0002 -0.5644 -0.0059 -0.0005 0.4244 0.0141 0.7071 -0.0217 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0099 -0.0166 0.0000 59. (0.00471) BD*( 1) B 2 - H 7 ( 49.29%) 0.7020* B 2 s( 31.82%)p 2.14( 68.12%)d 0.00( 0.06%) 0.0002 -0.5641 -0.0060 -0.0004 -0.4265 -0.0142 -0.7061 0.0218 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0099 0.0165 0.0000 60. (0.00468) BD*( 1) B 2 - H 8 ( 49.29%) 0.7021* B 2 s( 31.87%)p 2.14( 68.07%)d 0.00( 0.06%) 0.0002 -0.5645 -0.0059 -0.0005 -0.4243 -0.0142 0.7071 -0.0217 0.0000 0.0000 0.0144 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0099 -0.0166 0.0000 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) B 1 - H 3 90.0 119.2 90.0 122.8 3.6 -- -- -- 2. BD ( 1) B 1 - H 4 90.0 240.9 90.0 237.4 3.6 -- -- -- 3. BD ( 1) B 2 - H 7 90.0 60.8 90.0 57.2 3.6 -- -- -- 4. BD ( 1) B 2 - H 8 90.0 299.0 90.0 302.6 3.6 -- -- -- 7. LP*( 1) B 1 -- -- 90.0 0.1 -- -- -- -- 8. LP*( 2) B 1 -- -- 0.0 0.0 -- -- -- -- 9. LP*( 1) B 2 -- -- 90.0 179.9 -- -- -- -- 10. LP*( 2) B 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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) B 1 - H 3 / 7. LP*( 1) B 1 5.16 0.42 0.051 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 5.14 0.42 0.051 5. CR ( 1) B 1 / 7. LP*( 1) B 1 9.33 6.68 0.271 5. CR ( 1) B 1 / 33. RY*( 1) H 3 0.54 7.43 0.057 5. CR ( 1) B 1 / 37. RY*( 1) H 4 0.54 7.43 0.057 7. LP*( 1) B 1 / 13. RY*( 1) B 1 11.92 0.51 0.123 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.27 0.71 0.047 7. LP*( 1) B 1 / 16. RY*( 4) B 1 1.06 3.47 0.095 7. LP*( 1) B 1 / 21. RY*( 9) B 1 1.24 1.92 0.076 8. LP*( 2) B 1 / 17. RY*( 5) B 1 10.95 0.36 0.114 8. LP*( 2) B 1 / 19. RY*( 7) B 1 4.34 1.80 0.160 from unit 1 to unit 2 1. BD ( 1) B 1 - H 3 / 9. LP*( 1) B 2 1.87 0.42 0.030 1. BD ( 1) B 1 - H 3 / 23. RY*( 1) B 2 0.54 0.94 0.020 1. BD ( 1) B 1 - H 3 / 24. RY*( 2) B 2 0.26 1.21 0.016 1. BD ( 1) B 1 - H 3 / 53. RY*( 1) H 8 0.05 1.18 0.007 1. BD ( 1) B 1 - H 3 / 59. BD*( 1) B 2 - H 7 0.13 0.88 0.010 1. BD ( 1) B 1 - H 3 / 60. BD*( 1) B 2 - H 8 1.69 0.88 0.035 2. BD ( 1) B 1 - H 4 / 9. LP*( 1) B 2 1.94 0.42 0.031 2. BD ( 1) B 1 - H 4 / 23. RY*( 1) B 2 0.53 0.94 0.020 2. BD ( 1) B 1 - H 4 / 24. RY*( 2) B 2 0.26 1.21 0.016 2. BD ( 1) B 1 - H 4 / 49. RY*( 1) H 7 0.05 1.18 0.007 2. BD ( 1) B 1 - H 4 / 59. BD*( 1) B 2 - H 7 1.72 0.88 0.035 2. BD ( 1) B 1 - H 4 / 60. BD*( 1) B 2 - H 8 0.14 0.88 0.010 5. CR ( 1) B 1 / 9. LP*( 1) B 2 8.37 6.68 0.257 5. CR ( 1) B 1 / 23. RY*( 1) B 2 1.27 7.19 0.085 5. CR ( 1) B 1 / 59. BD*( 1) B 2 - H 7 0.19 7.13 0.033 5. CR ( 1) B 1 / 60. BD*( 1) B 2 - H 8 0.18 7.13 0.032 7. LP*( 1) B 1 / 23. RY*( 1) B 2 3.08 0.51 0.062 7. LP*( 1) B 1 / 25. RY*( 3) B 2 0.80 0.71 0.037 7. LP*( 1) B 1 / 26. RY*( 4) B 2 0.06 3.47 0.023 7. LP*( 1) B 1 / 31. RY*( 9) B 2 0.38 1.92 0.043 7. LP*( 1) B 1 / 32. RY*( 10) B 2 1.11 1.73 0.069 7. LP*( 1) B 1 / 49. RY*( 1) H 7 0.08 0.76 0.012 7. LP*( 1) B 1 / 53. RY*( 1) H 8 0.08 0.76 0.012 7. LP*( 1) B 1 / 59. BD*( 1) B 2 - H 7 2.00 0.46 0.047 7. LP*( 1) B 1 / 60. BD*( 1) B 2 - H 8 1.92 0.46 0.046 8. LP*( 2) B 1 / 27. RY*( 5) B 2 0.11 0.36 0.012 8. LP*( 2) B 1 / 29. RY*( 7) B 2 0.35 1.80 0.045 from unit 1 to unit 3 1. BD ( 1) B 1 - H 3 / 11. LP ( 1) H 5 4.08 0.42 0.049 2. BD ( 1) B 1 - H 4 / 11. LP ( 1) H 5 3.99 0.42 0.048 5. CR ( 1) B 1 / 11. LP ( 1) H 5 4.23 6.67 0.199 5. CR ( 1) B 1 / 41. RY*( 1) H 5 0.58 7.39 0.059 7. LP*( 1) B 1 / 41. RY*( 1) H 5 6.91 0.72 0.110 7. LP*( 1) B 1 / 43. RY*( 3) H 5 0.41 2.61 0.051 7. LP*( 1) B 1 / 44. RY*( 4) H 5 0.17 2.66 0.033 8. LP*( 2) B 1 / 41. RY*( 1) H 5 5.33 0.69 0.110 8. LP*( 2) B 1 / 43. RY*( 3) H 5 0.44 2.58 0.061 8. LP*( 2) B 1 / 44. RY*( 4) H 5 0.12 2.63 0.032 from unit 1 to unit 4 1. BD ( 1) B 1 - H 3 / 12. LP ( 1) H 6 4.08 0.42 0.049 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 6 3.99 0.42 0.048 5. CR ( 1) B 1 / 12. LP ( 1) H 6 4.23 6.67 0.199 5. CR ( 1) B 1 / 45. RY*( 1) H 6 0.58 7.39 0.059 7. LP*( 1) B 1 / 45. RY*( 1) H 6 6.91 0.72 0.110 7. LP*( 1) B 1 / 47. RY*( 3) H 6 0.41 2.61 0.051 7. LP*( 1) B 1 / 48. RY*( 4) H 6 0.17 2.66 0.033 8. LP*( 2) B 1 / 45. RY*( 1) H 6 5.33 0.69 0.110 8. LP*( 2) B 1 / 47. RY*( 3) H 6 0.44 2.58 0.061 8. LP*( 2) B 1 / 48. RY*( 4) H 6 0.12 2.63 0.032 from unit 2 to unit 1 3. BD ( 1) B 2 - H 7 / 7. LP*( 1) B 1 1.87 0.42 0.031 3. BD ( 1) B 2 - H 7 / 13. RY*( 1) B 1 0.54 0.94 0.020 3. BD ( 1) B 2 - H 7 / 14. RY*( 2) B 1 0.26 1.21 0.016 3. BD ( 1) B 2 - H 7 / 37. RY*( 1) H 4 0.05 1.18 0.007 3. BD ( 1) B 2 - H 7 / 57. BD*( 1) B 1 - H 3 0.13 0.88 0.010 3. BD ( 1) B 2 - H 7 / 58. BD*( 1) B 1 - H 4 1.69 0.88 0.035 4. BD ( 1) B 2 - H 8 / 7. LP*( 1) B 1 1.95 0.42 0.031 4. BD ( 1) B 2 - H 8 / 13. RY*( 1) B 1 0.53 0.94 0.020 4. BD ( 1) B 2 - H 8 / 14. RY*( 2) B 1 0.26 1.21 0.016 4. BD ( 1) B 2 - H 8 / 33. RY*( 1) H 3 0.05 1.18 0.007 4. BD ( 1) B 2 - H 8 / 57. BD*( 1) B 1 - H 3 1.72 0.88 0.035 4. BD ( 1) B 2 - H 8 / 58. BD*( 1) B 1 - H 4 0.14 0.88 0.010 6. CR ( 1) B 2 / 7. LP*( 1) B 1 8.37 6.68 0.257 6. CR ( 1) B 2 / 13. RY*( 1) B 1 1.27 7.19 0.085 6. CR ( 1) B 2 / 57. BD*( 1) B 1 - H 3 0.19 7.13 0.033 6. CR ( 1) B 2 / 58. BD*( 1) B 1 - H 4 0.18 7.13 0.032 9. LP*( 1) B 2 / 13. RY*( 1) B 1 3.08 0.51 0.062 9. LP*( 1) B 2 / 15. RY*( 3) B 1 0.80 0.71 0.037 9. LP*( 1) B 2 / 16. RY*( 4) B 1 0.06 3.47 0.023 9. LP*( 1) B 2 / 21. RY*( 9) B 1 0.38 1.92 0.043 9. LP*( 1) B 2 / 22. RY*( 10) B 1 1.11 1.73 0.069 9. LP*( 1) B 2 / 33. RY*( 1) H 3 0.08 0.76 0.012 9. LP*( 1) B 2 / 37. RY*( 1) H 4 0.08 0.76 0.012 9. LP*( 1) B 2 / 57. BD*( 1) B 1 - H 3 2.00 0.46 0.047 9. LP*( 1) B 2 / 58. BD*( 1) B 1 - H 4 1.93 0.46 0.046 10. LP*( 2) B 2 / 17. RY*( 5) B 1 0.11 0.36 0.012 10. LP*( 2) B 2 / 19. RY*( 7) B 1 0.35 1.80 0.045 within unit 2 3. BD ( 1) B 2 - H 7 / 9. LP*( 1) B 2 5.16 0.42 0.051 4. BD ( 1) B 2 - H 8 / 9. LP*( 1) B 2 5.14 0.42 0.051 6. CR ( 1) B 2 / 9. LP*( 1) B 2 9.33 6.68 0.271 6. CR ( 1) B 2 / 49. RY*( 1) H 7 0.54 7.43 0.057 6. CR ( 1) B 2 / 53. RY*( 1) H 8 0.54 7.43 0.057 9. LP*( 1) B 2 / 23. RY*( 1) B 2 11.92 0.51 0.123 9. LP*( 1) B 2 / 25. RY*( 3) B 2 1.27 0.71 0.047 9. LP*( 1) B 2 / 26. RY*( 4) B 2 1.06 3.47 0.095 9. LP*( 1) B 2 / 31. RY*( 9) B 2 1.24 1.92 0.076 10. LP*( 2) B 2 / 27. RY*( 5) B 2 10.94 0.36 0.114 10. LP*( 2) B 2 / 29. RY*( 7) B 2 4.33 1.80 0.160 from unit 2 to unit 3 3. BD ( 1) B 2 - H 7 / 11. LP ( 1) H 5 4.08 0.42 0.049 4. BD ( 1) B 2 - H 8 / 11. LP ( 1) H 5 3.99 0.42 0.048 6. CR ( 1) B 2 / 11. LP ( 1) H 5 4.23 6.67 0.199 6. CR ( 1) B 2 / 41. RY*( 1) H 5 0.58 7.39 0.059 9. LP*( 1) B 2 / 41. RY*( 1) H 5 6.91 0.72 0.110 9. LP*( 1) B 2 / 43. RY*( 3) H 5 0.41 2.61 0.051 9. LP*( 1) B 2 / 44. RY*( 4) H 5 0.17 2.66 0.033 10. LP*( 2) B 2 / 41. RY*( 1) H 5 5.33 0.69 0.110 10. LP*( 2) B 2 / 43. RY*( 3) H 5 0.44 2.58 0.061 10. LP*( 2) B 2 / 44. RY*( 4) H 5 0.12 2.63 0.032 from unit 2 to unit 4 3. BD ( 1) B 2 - H 7 / 12. LP ( 1) H 6 4.08 0.42 0.049 4. BD ( 1) B 2 - H 8 / 12. LP ( 1) H 6 3.99 0.42 0.048 6. CR ( 1) B 2 / 12. LP ( 1) H 6 4.23 6.67 0.199 6. CR ( 1) B 2 / 45. RY*( 1) H 6 0.58 7.39 0.059 9. LP*( 1) B 2 / 45. RY*( 1) H 6 6.91 0.72 0.110 9. LP*( 1) B 2 / 47. RY*( 3) H 6 0.41 2.61 0.051 9. LP*( 1) B 2 / 48. RY*( 4) H 6 0.17 2.66 0.033 10. LP*( 2) B 2 / 45. RY*( 1) H 6 5.33 0.69 0.110 10. LP*( 2) B 2 / 47. RY*( 3) H 6 0.44 2.58 0.061 10. LP*( 2) B 2 / 48. RY*( 4) H 6 0.12 2.63 0.032 from unit 3 to unit 1 11. LP ( 1) H 5 / 8. LP*( 2) B 1 1476.03 0.03 0.230 11. LP ( 1) H 5 / 13. RY*( 1) B 1 1.01 0.52 0.031 11. LP ( 1) H 5 / 16. RY*( 4) B 1 0.42 3.48 0.052 11. LP ( 1) H 5 / 17. RY*( 5) B 1 3.54 0.39 0.051 11. LP ( 1) H 5 / 19. RY*( 7) B 1 3.15 1.83 0.103 11. LP ( 1) H 5 / 21. RY*( 9) B 1 0.13 1.92 0.021 11. LP ( 1) H 5 / 22. RY*( 10) B 1 0.97 1.73 0.056 11. LP ( 1) H 5 / 57. BD*( 1) B 1 - H 3 0.77 0.46 0.025 11. LP ( 1) H 5 / 58. BD*( 1) B 1 - H 4 0.71 0.46 0.024 from unit 3 to unit 2 11. LP ( 1) H 5 / 10. LP*( 2) B 2 1477.27 0.03 0.230 11. LP ( 1) H 5 / 23. RY*( 1) B 2 1.01 0.52 0.031 11. LP ( 1) H 5 / 26. RY*( 4) B 2 0.42 3.48 0.052 11. LP ( 1) H 5 / 27. RY*( 5) B 2 3.54 0.39 0.051 11. LP ( 1) H 5 / 29. RY*( 7) B 2 3.15 1.83 0.103 11. LP ( 1) H 5 / 31. RY*( 9) B 2 0.13 1.92 0.021 11. LP ( 1) H 5 / 32. RY*( 10) B 2 0.97 1.73 0.056 11. LP ( 1) H 5 / 59. BD*( 1) B 2 - H 7 0.77 0.46 0.025 11. LP ( 1) H 5 / 60. BD*( 1) B 2 - H 8 0.72 0.46 0.025 within unit 3 11. LP ( 1) H 5 / 41. RY*( 1) H 5 50.52 0.72 0.258 11. LP ( 1) H 5 / 44. RY*( 4) H 5 1.21 2.66 0.077 from unit 3 to unit 4 11. LP ( 1) H 5 / 45. RY*( 1) H 6 0.27 0.72 0.019 11. LP ( 1) H 5 / 48. RY*( 4) H 6 0.09 2.66 0.022 from unit 4 to unit 1 12. LP ( 1) H 6 / 8. LP*( 2) B 1 1476.14 0.03 0.230 12. LP ( 1) H 6 / 13. RY*( 1) B 1 1.01 0.52 0.031 12. LP ( 1) H 6 / 16. RY*( 4) B 1 0.42 3.48 0.052 12. LP ( 1) H 6 / 17. RY*( 5) B 1 3.54 0.39 0.051 12. LP ( 1) H 6 / 19. RY*( 7) B 1 3.15 1.83 0.103 12. LP ( 1) H 6 / 21. RY*( 9) B 1 0.13 1.92 0.021 12. LP ( 1) H 6 / 22. RY*( 10) B 1 0.97 1.73 0.056 12. LP ( 1) H 6 / 57. BD*( 1) B 1 - H 3 0.77 0.46 0.025 12. LP ( 1) H 6 / 58. BD*( 1) B 1 - H 4 0.71 0.46 0.024 from unit 4 to unit 2 12. LP ( 1) H 6 / 10. LP*( 2) B 2 1477.26 0.03 0.230 12. LP ( 1) H 6 / 23. RY*( 1) B 2 1.01 0.52 0.031 12. LP ( 1) H 6 / 26. RY*( 4) B 2 0.42 3.48 0.052 12. LP ( 1) H 6 / 27. RY*( 5) B 2 3.54 0.39 0.051 12. LP ( 1) H 6 / 29. RY*( 7) B 2 3.15 1.83 0.103 12. LP ( 1) H 6 / 31. RY*( 9) B 2 0.13 1.92 0.021 12. LP ( 1) H 6 / 32. RY*( 10) B 2 0.97 1.73 0.056 12. LP ( 1) H 6 / 59. BD*( 1) B 2 - H 7 0.77 0.46 0.025 12. LP ( 1) H 6 / 60. BD*( 1) B 2 - H 8 0.72 0.46 0.025 from unit 4 to unit 3 12. LP ( 1) H 6 / 41. RY*( 1) H 5 0.27 0.72 0.019 12. LP ( 1) H 6 / 44. RY*( 4) H 5 0.09 2.66 0.022 within unit 4 12. LP ( 1) H 6 / 45. RY*( 1) H 6 50.52 0.72 0.258 12. LP ( 1) H 6 / 48. RY*( 4) H 6 1.21 2.66 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2B) 1. BD ( 1) B 1 - H 3 1.99191 -0.42372 7(g),11(r),12(r),9(r),60(r) 23(r),24(r),59(r),53(r) 2. BD ( 1) B 1 - H 4 1.99204 -0.42384 7(g),11(r),12(r),9(r),59(r) 23(r),24(r),60(r),49(r) 5. CR ( 1) B 1 1.99917 -6.67649 7(g),9(r),11(r),12(r),23(r) 41(r),45(r),37(v),33(v) 59(r),60(r) 7. LP*( 1) B 1 0.64882 0.00104 9(r),12(r),11(r),13(g),41(r) 45(r),23(r),59(r),60(r) 15(g),21(g),32(r),16(g) 25(r),43(r),47(r),31(r) 44(r),48(r),49(r),53(r) 26(r) 8. LP*( 2) B 1 0.48693 0.02790 10(r),12(r),11(r),17(g) 45(r),41(r),19(g),43(r) 47(r),29(r),44(r),48(r) 27(r) 13. RY*( 1) B 1 0.00110 0.51511 14. RY*( 2) B 1 0.00097 0.78884 15. RY*( 3) B 1 0.00001 0.71128 16. RY*( 4) B 1 0.00000 3.47500 17. RY*( 5) B 1 0.00000 0.38992 18. RY*( 6) B 1 0.00000 1.70714 19. RY*( 7) B 1 0.00000 1.83203 20. RY*( 8) B 1 0.00000 1.43858 21. RY*( 9) B 1 0.00000 1.92000 22. RY*( 10) B 1 0.00001 1.73142 33. RY*( 1) H 3 0.00042 0.75665 34. RY*( 2) H 3 0.00000 2.44917 35. RY*( 3) H 3 0.00001 2.74252 36. RY*( 4) H 3 0.00001 2.22209 37. RY*( 1) H 4 0.00042 0.75675 38. RY*( 2) H 4 0.00000 2.44773 39. RY*( 3) H 4 0.00001 2.74408 40. RY*( 4) H 4 0.00001 2.22255 57. BD*( 1) B 1 - H 3 0.00471 0.45714 58. BD*( 1) B 1 - H 4 0.00468 0.45713 ------------------------------- Total Lewis 5.98312 ( 83.9004%) Valence non-Lewis 1.14514 ( 16.0581%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 1 7.13122 (100.0000%) Charge unit 1 -0.13122 Molecular unit 2 (H2B) 3. BD ( 1) B 2 - H 7 1.99191 -0.42377 9(g),11(r),12(r),7(r),58(r) 13(r),14(r),57(r),37(r) 4. BD ( 1) B 2 - H 8 1.99204 -0.42386 9(g),11(r),12(r),7(r),57(r) 13(r),14(r),58(r),33(r) 6. CR ( 1) B 2 1.99917 -6.67652 9(g),7(r),12(r),11(r),13(r) 41(r),45(r),53(v),49(v) 57(r),58(r) 9. LP*( 1) B 2 0.64874 0.00105 7(r),12(r),11(r),23(g),45(r) 41(r),13(r),57(r),58(r) 25(g),31(g),22(r),26(g) 15(r),43(r),47(r),21(r) 44(r),48(r),33(r),37(r) 16(r) 10. LP*( 2) B 2 0.48683 0.02787 8(r),11(r),12(r),27(g),41(r) 45(r),29(g),43(r),47(r) 19(r),44(r),48(r),17(r) 23. RY*( 1) B 2 0.00110 0.51513 24. RY*( 2) B 2 0.00097 0.78907 25. RY*( 3) B 2 0.00001 0.71130 26. RY*( 4) B 2 0.00000 3.47496 27. RY*( 5) B 2 0.00000 0.38992 28. RY*( 6) B 2 0.00000 1.70675 29. RY*( 7) B 2 0.00000 1.83189 30. RY*( 8) B 2 0.00000 1.43857 31. RY*( 9) B 2 0.00000 1.92018 32. RY*( 10) B 2 0.00001 1.73137 49. RY*( 1) H 7 0.00042 0.75659 50. RY*( 2) H 7 0.00000 2.44910 51. RY*( 3) H 7 0.00001 2.74261 52. RY*( 4) H 7 0.00001 2.22208 53. RY*( 1) H 8 0.00042 0.75672 54. RY*( 2) H 8 0.00000 2.44756 55. RY*( 3) H 8 0.00001 2.74415 56. RY*( 4) H 8 0.00001 2.22251 59. BD*( 1) B 2 - H 7 0.00471 0.45720 60. BD*( 1) B 2 - H 8 0.00468 0.45708 ------------------------------- Total Lewis 5.98312 ( 83.9025%) Valence non-Lewis 1.14496 ( 16.0560%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 2 7.13104 (100.0000%) Charge unit 2 -0.13104 Molecular unit 3 (H) 11. LP ( 1) H 5 0.86742 -0.00258 12(r),7(r),9(r),10(r),8(r) 41(g),17(r),27(r),19(r) 29(r),44(g),13(r),23(r) 22(r),32(r),59(r),57(r) 60(r),58(r),16(r),26(r) 45(r),21(r),31(r),48(r) 41. RY*( 1) H 5 0.00125 0.71764 42. RY*( 2) H 5 0.00012 2.15506 43. RY*( 3) H 5 0.00003 2.60874 44. RY*( 4) H 5 0.00003 2.65858 ------------------------------- Total Lewis 0.86742 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 3 0.86887 (100.0000%) Charge unit 3 0.13113 Molecular unit 4 (H) 12. LP ( 1) H 6 0.86742 -0.00258 11(r),7(r),9(r),10(r),8(r) 45(g),17(r),27(r),19(r) 29(r),48(g),13(r),23(r) 22(r),32(r),59(r),57(r) 60(r),58(r),16(r),26(r) 41(r),21(r),31(r),44(r) 45. RY*( 1) H 6 0.00125 0.71764 46. RY*( 2) H 6 0.00012 2.15506 47. RY*( 3) H 6 0.00003 2.60875 48. RY*( 4) H 6 0.00003 2.65858 ------------------------------- Total Lewis 0.86742 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 4 0.86887 (100.0000%) Charge unit 4 0.13113 1|1| IMPERIAL COLLEGE-CHWS-130|FOpt|RB3LYP|6-31G(d,p)|B2H6|JH6215|04-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||Optimisation||0,1|B,-3.7435361673,0.3276810 467,-0.0040631575|B,-1.979933118,0.2119841172,-0.0379149704|H,-4.34188 49122,0.3669297596,-1.0311456297|H,-4.2999033843,0.3641762846,1.046219 5836|H,-2.7980841449,1.2424724871,-0.0255528009|H,-2.9256928776,-0.702 7850693,-0.0255515018|H,-1.4214167805,0.1753477736,-1.0872357241|H,-1. 3841369152,0.1729027406,0.9904498008||Version=EM64W-G09RevD.01|State=1 -A|HF=-53.2947223|RMSD=6.741e-009|RMSF=7.400e-005|Dipole=0.0001913,-0. 0000128,-0.0011875|Quadrupole=-1.2217085,1.6855882,-0.4638797,0.191540 4,0.01453,-0.0009544|PG=C01 [X(B2H6)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 16:21:54 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" ------------ Optimisation ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-3.7435361673,0.3276810467,-0.0040631575 B,0,-1.979933118,0.2119841172,-0.0379149704 H,0,-4.3418849122,0.3669297596,-1.0311456297 H,0,-4.2999033843,0.3641762846,1.0462195836 H,0,-2.7980841449,1.2424724871,-0.0255528009 H,0,-2.9256928776,-0.7027850693,-0.0255515018 H,0,-1.4214167805,0.1753477736,-1.0872357241 H,0,-1.3841369152,0.1729027406,0.9904498008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.1893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1891 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.3157 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3158 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3158 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1893 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1891 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 121.7602 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 108.9332 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 108.933 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2261 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2258 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 95.6011 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 95.5925 calculate D2E/DX2 analytically ! ! A8 A(5,2,7) 108.9303 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 109.2168 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 108.9306 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 109.217 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 121.7844 calculate D2E/DX2 analytically ! ! A13 A(1,5,2) 84.4017 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 84.4019 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) -112.6284 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,2) 112.2205 calculate D2E/DX2 analytically ! ! D3 D(6,1,5,2) -0.3995 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,2) 112.6285 calculate D2E/DX2 analytically ! ! D5 D(4,1,6,2) -112.2207 calculate D2E/DX2 analytically ! ! D6 D(5,1,6,2) 0.3995 calculate D2E/DX2 analytically ! ! D7 D(6,2,5,1) 0.3995 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,1) 112.6215 calculate D2E/DX2 analytically ! ! D9 D(8,2,5,1) -112.205 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,1) -0.3995 calculate D2E/DX2 analytically ! ! D11 D(7,2,6,1) -112.6212 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) 112.2048 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 5 0 -3.743536 0.327681 -0.004063 2 5 0 -1.979933 0.211984 -0.037915 3 1 0 -4.341885 0.366930 -1.031146 4 1 0 -4.299903 0.364176 1.046220 5 1 0 -2.798084 1.242472 -0.025553 6 1 0 -2.925693 -0.702785 -0.025552 7 1 0 -1.421417 0.175348 -1.087236 8 1 0 -1.384137 0.172903 0.990450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 1.767718 0.000000 3 H 1.189311 2.566969 0.000000 4 H 1.189105 2.565302 2.077791 0.000000 5 H 1.315745 1.315838 2.039881 2.043419 0.000000 6 H 1.315747 1.315833 2.039880 2.043417 1.949439 7 H 2.566848 1.189267 2.927283 3.587893 2.039887 8 H 2.565108 1.189132 3.587864 2.922566 2.043401 6 7 8 6 H 0.000000 7 H 2.039887 0.000000 8 H 2.043400 2.078021 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.883823 -0.000437 0.000001 2 5 0 0.883895 -0.000425 -0.000001 3 1 0 -1.463686 1.037936 -0.000003 4 1 0 -1.461389 -1.039854 -0.000002 5 1 0 -0.000032 0.004135 0.974720 6 1 0 -0.000029 0.004134 -0.974718 7 1 0 1.463597 1.037989 0.000002 8 1 0 1.461176 -1.040031 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6472043 18.2195736 16.7484141 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0626592944 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\1styearlabs\B2H6JH62154.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -53.2947223210 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0114 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 60 NOA= 8 NOB= 8 NVA= 52 NVB= 52 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 canonical form, NReq=2559208. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.54D-15 3.70D-09 XBig12= 2.42D+01 3.01D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.54D-15 3.70D-09 XBig12= 4.97D-01 3.19D-01. 24 vectors produced by pass 2 Test12= 1.54D-15 3.70D-09 XBig12= 2.05D-03 1.63D-02. 24 vectors produced by pass 3 Test12= 1.54D-15 3.70D-09 XBig12= 8.57D-07 3.09D-04. 24 vectors produced by pass 4 Test12= 1.54D-15 3.70D-09 XBig12= 3.57D-10 5.55D-06. 5 vectors produced by pass 5 Test12= 1.54D-15 3.70D-09 XBig12= 1.14D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 28.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.76919 -6.76891 -0.66563 -0.45872 -0.42533 Alpha occ. eigenvalues -- -0.38582 -0.37263 -0.32760 Alpha virt. eigenvalues -- -0.03054 0.07766 0.14087 0.14975 0.17585 Alpha virt. eigenvalues -- 0.20334 0.20777 0.27847 0.35771 0.36690 Alpha virt. eigenvalues -- 0.37059 0.42572 0.45710 0.66011 0.69783 Alpha virt. eigenvalues -- 0.73620 0.81562 0.82900 0.86498 0.91518 Alpha virt. eigenvalues -- 0.93918 0.97002 1.02269 1.19854 1.31979 Alpha virt. eigenvalues -- 1.47565 1.54793 1.58181 1.61133 1.74591 Alpha virt. eigenvalues -- 1.84657 1.88007 1.97205 1.99320 2.29265 Alpha virt. eigenvalues -- 2.29856 2.43454 2.43858 2.47702 2.49565 Alpha virt. eigenvalues -- 2.62021 2.71147 2.75810 2.76853 2.88487 Alpha virt. eigenvalues -- 2.99614 3.13337 3.16024 3.24013 3.29228 Alpha virt. eigenvalues -- 3.55644 3.62465 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.76919 -6.76891 -0.66563 -0.45872 -0.42533 1 1 B 1S 0.66189 0.74012 -0.13537 0.12835 0.00000 2 2S 0.03837 0.04214 0.22858 -0.21274 0.00000 3 2PX 0.00091 0.00220 0.13097 0.12434 0.00000 4 2PY 0.00000 0.00000 0.00046 -0.00009 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.26365 6 3S -0.01859 -0.02014 0.12669 -0.22868 0.00000 7 3PX -0.00070 -0.00390 0.00884 0.01873 0.00000 8 3PY -0.00003 0.00001 0.00006 -0.00028 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05279 10 4XX -0.00651 -0.00610 0.01466 0.00872 0.00000 11 4YY -0.00629 -0.00725 -0.00671 -0.01458 0.00000 12 4ZZ -0.00630 -0.00685 0.00066 0.00256 0.00000 13 4XY 0.00000 0.00000 0.00008 0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03464 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 16 2 B 1S 0.74011 -0.66191 -0.13537 -0.12835 0.00000 17 2S 0.04282 -0.03762 0.22858 0.21274 0.00000 18 2PX -0.00115 0.00209 -0.13097 0.12432 0.00000 19 2PY 0.00000 0.00000 0.00046 0.00012 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.26362 21 3S -0.02071 0.01795 0.12671 0.22869 0.00000 22 3PX 0.00113 -0.00380 -0.00885 0.01873 0.00000 23 3PY -0.00002 -0.00001 0.00006 0.00029 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05280 25 4XX -0.00715 0.00534 0.01466 -0.00872 0.00000 26 4YY -0.00706 0.00650 -0.00671 0.01459 0.00000 27 4ZZ -0.00703 0.00611 0.00066 -0.00256 0.00000 28 4XY 0.00000 0.00000 -0.00008 0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03464 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 31 3 H 1S -0.00042 -0.00022 0.05898 -0.14860 0.00000 32 2S 0.00413 0.00235 0.02541 -0.11409 0.00000 33 3PX 0.00024 0.00021 0.00359 -0.00251 0.00000 34 3PY -0.00030 -0.00023 -0.00417 0.00744 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00369 36 4 H 1S -0.00042 -0.00022 0.05885 -0.14843 0.00000 37 2S 0.00411 0.00236 0.02537 -0.11416 0.00000 38 3PX 0.00024 0.00021 0.00357 -0.00249 0.00000 39 3PY 0.00030 0.00024 0.00417 -0.00745 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00368 41 5 H 1S -0.00091 -0.00005 0.17755 -0.00001 0.26137 42 2S 0.00705 0.00039 0.08475 -0.00001 0.26652 43 3PX -0.00002 0.00033 0.00000 0.00931 0.00000 44 3PY 0.00000 0.00000 -0.00006 0.00000 -0.00008 45 3PZ 0.00013 0.00001 -0.01188 0.00000 -0.00749 46 6 H 1S -0.00091 -0.00005 0.17755 -0.00001 -0.26137 47 2S 0.00705 0.00039 0.08475 -0.00001 -0.26652 48 3PX -0.00002 0.00033 0.00000 0.00931 0.00000 49 3PY 0.00000 0.00000 -0.00006 0.00000 0.00008 50 3PZ -0.00013 -0.00001 0.01188 0.00000 -0.00749 51 7 H 1S -0.00044 0.00017 0.05900 0.14862 0.00000 52 2S 0.00437 -0.00188 0.02541 0.11410 0.00000 53 3PX -0.00027 0.00018 -0.00359 -0.00251 0.00000 54 3PY -0.00032 0.00020 -0.00418 -0.00744 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00369 56 8 H 1S -0.00044 0.00017 0.05886 0.14840 0.00000 57 2S 0.00435 -0.00189 0.02538 0.11414 0.00000 58 3PX -0.00027 0.00018 -0.00357 -0.00248 0.00000 59 3PY 0.00032 -0.00020 0.00417 0.00745 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00368 6 7 8 9 10 O O O V V Eigenvalues -- -0.38582 -0.37263 -0.32760 -0.03054 0.07766 1 1 B 1S 0.00093 0.04154 0.00006 0.00000 0.03493 2 2S 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0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.22693 47 2S 0.12384 0.16939 48 3PX 0.00000 0.00000 0.00017 49 3PY 0.00000 0.00000 0.00000 0.00017 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 51 7 H 1S -0.00007 -0.00124 0.00001 0.00001 0.00000 52 2S -0.00258 -0.00625 0.00011 0.00008 -0.00004 53 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 56 8 H 1S -0.00007 -0.00125 0.00001 0.00001 0.00000 57 2S -0.00257 -0.00624 0.00010 0.00008 -0.00004 58 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20885 52 2S 0.13367 0.20602 53 3PX 0.00000 0.00000 0.00012 54 3PY 0.00000 0.00000 0.00000 0.00028 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 56 8 H 1S -0.00011 -0.00335 0.00000 0.00001 0.00000 57 2S -0.00333 -0.01532 0.00000 0.00007 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20890 57 2S 0.13365 0.20587 58 3PX 0.00000 0.00000 0.00012 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 B 1S 1.99167 2 2S 0.56149 3 2PX 0.54239 4 2PY 0.69204 5 2PZ 0.31930 6 3S 0.42925 7 3PX 0.09299 8 3PY 0.22745 9 3PZ 0.07699 10 4XX 0.00739 11 4YY 0.01838 12 4ZZ -0.00450 13 4XY 0.00905 14 4XZ 0.01976 15 4YZ 0.00000 16 2 B 1S 1.99167 17 2S 0.56150 18 2PX 0.54233 19 2PY 0.69208 20 2PZ 0.31924 21 3S 0.42929 22 3PX 0.09301 23 3PY 0.22739 24 3PZ 0.07700 25 4XX 0.00738 26 4YY 0.01839 27 4ZZ -0.00451 28 4XY 0.00905 29 4XZ 0.01976 30 4YZ 0.00000 31 3 H 1S 0.52204 32 2S 0.50170 33 3PX 0.00187 34 3PY 0.00397 35 3PZ 0.00049 36 4 H 1S 0.52215 37 2S 0.50172 38 3PX 0.00187 39 3PY 0.00398 40 3PZ 0.00049 41 5 H 1S 0.54015 42 2S 0.40563 43 3PX 0.00209 44 3PY 0.00226 45 3PZ 0.00597 46 6 H 1S 0.54015 47 2S 0.40563 48 3PX 0.00209 49 3PY 0.00226 50 3PZ 0.00597 51 7 H 1S 0.52205 52 2S 0.50167 53 3PX 0.00187 54 3PY 0.00397 55 3PZ 0.00049 56 8 H 1S 0.52214 57 2S 0.50173 58 3PX 0.00187 59 3PY 0.00398 60 3PZ 0.00049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620917 0.171441 0.411124 0.411130 0.204939 0.204937 2 B 0.171441 3.620910 -0.020594 -0.020245 0.204903 0.204905 3 H 0.411124 -0.020594 0.682662 -0.021953 -0.009877 -0.009877 4 H 0.411130 -0.020245 -0.021953 0.682488 -0.009854 -0.009854 5 H 0.204939 0.204903 -0.009877 -0.009854 0.644799 -0.059065 6 H 0.204937 0.204905 -0.009877 -0.009854 -0.059065 0.644799 7 H -0.020596 0.411128 -0.003674 0.002266 -0.009877 -0.009877 8 H -0.020254 0.411130 0.002267 -0.003767 -0.009858 -0.009858 7 8 1 B -0.020596 -0.020254 2 B 0.411128 0.411130 3 H -0.003674 0.002267 4 H 0.002266 -0.003767 5 H -0.009877 -0.009858 6 H -0.009877 -0.009858 7 H 0.682630 -0.021941 8 H -0.021941 0.682489 Mulliken charges: 1 1 B 0.016361 2 B 0.016421 3 H -0.030079 4 H -0.030212 5 H 0.043888 6 H 0.043889 7 H -0.030060 8 H -0.030208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.043846 2 B -0.043846 APT charges: 1 1 B 0.456298 2 B 0.456440 3 H -0.146854 4 H -0.147044 5 H -0.162485 6 H -0.162485 7 H -0.146826 8 H -0.147044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.162570 2 B 0.162570 Electronic spatial extent (au): = 118.2034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0030 Z= 0.0000 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.4960 YY= -17.4591 ZZ= -14.5514 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6605 YY= -0.6236 ZZ= 2.2841 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0029 ZZZ= 0.0000 XYY= 0.0007 XXY= -0.0039 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0057 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.5485 YYYY= -44.3854 ZZZZ= -24.0458 XXXY= 0.0011 XXXZ= 0.0000 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.1455 XXZZ= -23.5882 YYZZ= -12.1205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 3.206265929444D+01 E-N=-1.850218880827D+02 KE= 5.269565536535D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.769187 10.795728 2 O -6.768913 10.798417 3 O -0.665627 0.885574 4 O -0.458720 0.911555 5 O -0.425330 0.698447 6 O -0.385820 0.676377 7 O -0.372630 0.796819 8 O -0.327601 0.784911 9 V -0.030538 0.809192 10 V 0.077659 0.723150 11 V 0.140868 0.732469 12 V 0.149749 1.245498 13 V 0.175852 0.908305 14 V 0.203337 0.728262 15 V 0.207770 0.691441 16 V 0.278474 1.019100 17 V 0.357712 1.168575 18 V 0.366898 1.410361 19 V 0.370586 1.269312 20 V 0.425722 1.604725 21 V 0.457103 1.538242 22 V 0.660108 1.308123 23 V 0.697833 1.519116 24 V 0.736199 1.603105 25 V 0.815621 1.886488 26 V 0.828997 1.894473 27 V 0.864976 1.889395 28 V 0.915177 2.124726 29 V 0.939184 2.278068 30 V 0.970017 2.232094 31 V 1.022693 1.868333 32 V 1.198535 2.048200 33 V 1.319794 2.310813 34 V 1.475647 2.405523 35 V 1.547929 2.709643 36 V 1.581807 2.648849 37 V 1.611335 2.757233 38 V 1.745910 2.715381 39 V 1.846571 2.954762 40 V 1.880074 3.057315 41 V 1.972052 2.780522 42 V 1.993196 2.793231 43 V 2.292648 3.075187 44 V 2.298560 3.084929 45 V 2.434541 3.243478 46 V 2.438581 3.300491 47 V 2.477023 3.311769 48 V 2.495651 3.332866 49 V 2.620213 3.569678 50 V 2.711471 3.573446 51 V 2.758100 3.902273 52 V 2.768525 3.971131 53 V 2.884870 3.982038 54 V 2.996139 4.176317 55 V 3.133370 4.444793 56 V 3.160242 4.396135 57 V 3.240131 4.463981 58 V 3.292278 4.610888 59 V 3.556438 7.844707 60 V 3.624647 7.634216 Total kinetic energy from orbitals= 5.269565536535D+01 Exact polarizability: 36.212 0.000 26.832 0.000 0.000 21.237 Approx polarizability: 46.256 0.000 33.934 0.000 0.000 30.567 ******************************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: Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.67621 2 B 1 S Val( 2S) 0.86131 -0.06663 3 B 1 S Ryd( 3S) 0.00031 0.74321 4 B 1 S Ryd( 4S) 0.00001 3.50245 5 B 1 px Val( 2p) 0.76563 0.02242 6 B 1 px Ryd( 3p) 0.00137 0.38759 7 B 1 py Val( 2p) 1.04352 0.05625 8 B 1 py Ryd( 3p) 0.00169 0.53861 9 B 1 pz Val( 2p) 0.48441 0.00770 10 B 1 pz Ryd( 3p) 0.00054 0.39710 11 B 1 dxy Ryd( 3d) 0.00058 1.96064 12 B 1 dxz Ryd( 3d) 0.00198 1.84506 13 B 1 dyz Ryd( 3d) 0.00000 1.43858 14 B 1 dx2y2 Ryd( 3d) 0.00129 1.95820 15 B 1 dz2 Ryd( 3d) 0.00023 1.77652 16 B 2 S Cor( 1S) 1.99917 -6.67624 17 B 2 S Val( 2S) 0.86135 -0.06667 18 B 2 S Ryd( 3S) 0.00031 0.74324 19 B 2 S Ryd( 4S) 0.00001 3.50241 20 B 2 px Val( 2p) 0.76550 0.02238 21 B 2 px Ryd( 3p) 0.00137 0.38761 22 B 2 py Val( 2p) 1.04351 0.05629 23 B 2 py Ryd( 3p) 0.00168 0.53866 24 B 2 pz Val( 2p) 0.48432 0.00766 25 B 2 pz Ryd( 3p) 0.00054 0.39710 26 B 2 dxy Ryd( 3d) 0.00058 1.96041 27 B 2 dxz Ryd( 3d) 0.00198 1.84492 28 B 2 dyz Ryd( 3d) 0.00000 1.43857 29 B 2 dx2y2 Ryd( 3d) 0.00130 1.95840 30 B 2 dz2 Ryd( 3d) 0.00023 1.77644 31 H 3 S Val( 1S) 0.98374 0.01557 32 H 3 S Ryd( 2S) 0.00041 0.73841 33 H 3 px Ryd( 2p) 0.00010 2.45448 34 H 3 py Ryd( 2p) 0.00029 2.75841 35 H 3 pz Ryd( 2p) 0.00001 2.22209 36 H 4 S Val( 1S) 0.98383 0.01557 37 H 4 S Ryd( 2S) 0.00041 0.73844 38 H 4 px Ryd( 2p) 0.00010 2.45327 39 H 4 py Ryd( 2p) 0.00029 2.75979 40 H 4 pz Ryd( 2p) 0.00001 2.22255 41 H 5 S Val( 1S) 0.86664 -0.00595 42 H 5 S Ryd( 2S) 0.00125 0.70495 43 H 5 px Ryd( 2p) 0.00003 2.60874 44 H 5 py Ryd( 2p) 0.00012 2.15501 45 H 5 pz Ryd( 2p) 0.00082 2.67469 46 H 6 S Val( 1S) 0.86664 -0.00595 47 H 6 S Ryd( 2S) 0.00125 0.70495 48 H 6 px Ryd( 2p) 0.00003 2.60875 49 H 6 py Ryd( 2p) 0.00012 2.15501 50 H 6 pz Ryd( 2p) 0.00082 2.67469 51 H 7 S Val( 1S) 0.98374 0.01557 52 H 7 S Ryd( 2S) 0.00041 0.73835 53 H 7 px Ryd( 2p) 0.00010 2.45440 54 H 7 py Ryd( 2p) 0.00029 2.75849 55 H 7 pz Ryd( 2p) 0.00001 2.22208 56 H 8 S Val( 1S) 0.98384 0.01554 57 H 8 S Ryd( 2S) 0.00041 0.73841 58 H 8 px Ryd( 2p) 0.00010 2.45309 59 H 8 py Ryd( 2p) 0.00029 2.75987 60 H 8 pz Ryd( 2p) 0.00001 2.22251 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.16205 1.99917 3.15488 0.00800 5.16205 B 2 -0.16185 1.99917 3.15468 0.00800 5.16185 H 3 0.01546 0.00000 0.98374 0.00080 0.98454 H 4 0.01537 0.00000 0.98383 0.00080 0.98463 H 5 0.13113 0.00000 0.86664 0.00223 0.86887 H 6 0.13113 0.00000 0.86664 0.00223 0.86887 H 7 0.01545 0.00000 0.98374 0.00081 0.98455 H 8 0.01536 0.00000 0.98384 0.00080 0.98464 ======================================================================= * Total * 0.00000 3.99835 11.97798 0.02367 16.00000 Natural Population -------------------------------------------------------- Core 3.99835 ( 99.9587% of 4) Valence 11.97798 ( 99.8165% of 12) Natural Minimal Basis 15.97633 ( 99.8521% of 16) Natural Rydberg Basis 0.02367 ( 0.1479% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.86)2p( 2.29) B 2 [core]2S( 0.86)2p( 2.29) H 3 1S( 0.98) H 4 1S( 0.98) H 5 1S( 0.87) H 6 1S( 0.87) H 7 1S( 0.98) H 8 1S( 0.98) 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 13.70110 2.29890 2 4 0 2 2 4 0.68 2(2) 1.90 13.70110 2.29890 2 4 0 2 2 4 0.68 3(1) 1.80 13.70110 2.29890 2 4 0 2 2 4 0.68 4(2) 1.80 13.70110 2.29890 2 4 0 2 2 4 0.68 5(1) 1.70 13.70110 2.29890 2 4 0 2 2 4 0.68 6(2) 1.70 13.70110 2.29890 2 4 0 2 2 4 0.68 7(1) 1.60 13.70110 2.29890 2 4 0 2 2 4 0.68 8(2) 1.60 13.70110 2.29890 2 4 0 2 2 4 0.68 9(1) 1.50 13.70110 2.29890 2 4 0 2 2 4 0.68 10(2) 1.50 13.70110 2.29890 2 4 0 2 2 4 0.68 11(1) 1.90 13.70110 2.29890 2 4 0 2 2 4 0.68 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99835 ( 99.959% of 4) Valence Lewis 9.70275 ( 80.856% of 12) ================== ============================ Total Lewis 13.70110 ( 85.632% of 16) ----------------------------------------------------- Valence non-Lewis 2.29010 ( 14.313% of 16) Rydberg non-Lewis 0.00881 ( 0.055% of 16) ================== ============================ Total non-Lewis 2.29890 ( 14.368% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99191) BD ( 1) B 1 - H 3 ( 50.71%) 0.7121* B 1 s( 31.81%)p 2.14( 68.13%)d 0.00( 0.06%) -0.0002 0.5640 0.0060 0.0004 -0.4266 -0.0142 0.7061 -0.0218 0.0000 0.0000 -0.0145 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7020* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0099 -0.0165 0.0000 2. (1.99204) BD ( 1) B 1 - H 4 ( 50.71%) 0.7121* B 1 s( 31.86%)p 2.14( 68.08%)d 0.00( 0.06%) -0.0002 0.5644 0.0059 0.0005 -0.4244 -0.0141 -0.7071 0.0217 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7020* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0099 0.0166 0.0000 3. (1.99191) BD ( 1) B 2 - H 7 ( 50.71%) 0.7121* B 2 s( 31.82%)p 2.14( 68.12%)d 0.00( 0.06%) -0.0002 0.5641 0.0060 0.0004 0.4265 0.0142 0.7061 -0.0218 0.0000 0.0000 0.0145 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7020* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 -0.0099 -0.0165 0.0000 4. (1.99204) BD ( 1) B 2 - H 8 ( 50.71%) 0.7121* B 2 s( 31.87%)p 2.14( 68.07%)d 0.00( 0.06%) -0.0002 0.5645 0.0059 0.0005 0.4243 0.0142 -0.7071 0.0217 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0168 -0.0103 ( 49.29%) 0.7021* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 -0.0099 0.0166 0.0000 5. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99917) CR ( 1) B 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.64882) LP*( 1) B 1 s( 36.33%)p 1.75( 63.55%)d 0.00( 0.11%) 0.0000 0.6025 -0.0165 -0.0014 0.7972 0.0059 0.0014 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0335 0.0010 8. (0.48693) LP*( 2) B 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0332 0.0000 0.0637 0.0002 0.0000 0.0000 9. (0.64874) LP*( 1) B 2 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.11%) 0.0000 0.6024 -0.0165 -0.0014 -0.7973 -0.0059 0.0014 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0335 0.0010 10. (0.48683) LP*( 2) B 2 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0332 0.0000 -0.0637 0.0002 0.0000 0.0000 11. (0.86742) LP ( 1) H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 0.0000 -0.0002 -0.0300 12. (0.86742) LP ( 1) H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 0.0000 -0.0002 0.0300 13. (0.00110) RY*( 1) B 1 s( 6.21%)p14.48( 89.97%)d 0.61( 3.82%) 0.0000 -0.0124 0.2337 -0.0858 0.0270 -0.9481 0.0000 0.0007 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.1369 -0.1395 14. (0.00097) RY*( 2) B 1 s( 0.00%)p 1.00( 82.71%)d 0.21( 17.29%) 0.0000 0.0000 0.0006 -0.0002 -0.0002 0.0002 0.0365 0.9087 0.0000 0.0000 0.4158 0.0000 0.0000 -0.0004 -0.0002 15. (0.00001) RY*( 3) B 1 s( 94.47%)p 0.06( 5.30%)d 0.00( 0.23%) 16. (0.00000) RY*( 4) B 1 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 17. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 17.33%)d 4.77( 82.67%) 19. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 20. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 2.21%)d44.28( 97.79%) 22. (0.00001) RY*(10) B 1 s( 0.01%)p 1.00( 2.05%)d47.83( 97.94%) 23. (0.00110) RY*( 1) B 2 s( 6.21%)p14.48( 89.97%)d 0.61( 3.82%) 0.0000 -0.0125 0.2337 -0.0858 -0.0270 0.9481 0.0000 0.0007 0.0000 0.0000 0.0015 0.0000 0.0000 -0.1369 -0.1394 24. (0.00097) RY*( 2) B 2 s( 0.00%)p 1.00( 82.70%)d 0.21( 17.30%) 0.0000 0.0000 0.0006 -0.0002 0.0002 -0.0003 0.0364 0.9087 0.0000 0.0000 -0.4160 0.0000 0.0000 -0.0005 -0.0002 25. (0.00001) RY*( 3) B 2 s( 94.47%)p 0.06( 5.30%)d 0.00( 0.23%) 26. (0.00000) RY*( 4) B 2 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 27. (0.00000) RY*( 5) B 2 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*( 6) B 2 s( 0.00%)p 1.00( 17.34%)d 4.77( 82.66%) 29. (0.00000) RY*( 7) B 2 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 30. (0.00000) RY*( 8) B 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 9) B 2 s( 0.00%)p 1.00( 2.21%)d44.28( 97.79%) 32. (0.00001) RY*(10) B 2 s( 0.01%)p 1.00( 2.05%)d47.87( 97.95%) 33. (0.00042) RY*( 1) H 3 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0519 0.1279 0.0000 34. (0.00000) RY*( 2) H 3 s( 0.28%)p99.99( 99.72%) 35. (0.00001) RY*( 3) H 3 s( 1.67%)p58.94( 98.33%) 36. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 37. (0.00042) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0532 -0.1275 0.0000 38. (0.00000) RY*( 2) H 4 s( 0.29%)p99.99( 99.71%) 39. (0.00001) RY*( 3) H 4 s( 1.66%)p59.35( 98.34%) 40. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 41. (0.00125) RY*( 1) H 5 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 0.0000 0.0003 -0.0767 42. (0.00012) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0004 0.0002 0.0000 1.0000 0.0060 43. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 44. (0.00003) RY*( 4) H 5 s( 0.68%)p99.99( 99.32%) 45. (0.00125) RY*( 1) H 6 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 0.0000 0.0003 0.0767 46. (0.00012) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0004 0.0002 0.0000 1.0000 -0.0060 47. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 4) H 6 s( 0.68%)p99.99( 99.32%) 49. (0.00042) RY*( 1) H 7 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 -0.0519 0.1279 0.0000 50. (0.00000) RY*( 2) H 7 s( 0.28%)p99.99( 99.72%) 51. (0.00001) RY*( 3) H 7 s( 1.67%)p58.95( 98.33%) 52. (0.00001) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 53. (0.00042) RY*( 1) H 8 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 -0.0532 -0.1275 0.0000 54. (0.00000) RY*( 2) H 8 s( 0.29%)p99.99( 99.71%) 55. (0.00001) RY*( 3) H 8 s( 1.66%)p59.32( 98.34%) 56. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 57. (0.00471) BD*( 1) B 1 - H 3 ( 49.29%) 0.7020* B 1 s( 31.81%)p 2.14( 68.13%)d 0.00( 0.06%) 0.0002 -0.5640 -0.0060 -0.0004 0.4266 0.0142 -0.7061 0.0218 0.0000 0.0000 0.0145 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0099 0.0165 0.0000 58. (0.00468) BD*( 1) B 1 - H 4 ( 49.29%) 0.7020* B 1 s( 31.86%)p 2.14( 68.08%)d 0.00( 0.06%) 0.0002 -0.5644 -0.0059 -0.0005 0.4244 0.0141 0.7071 -0.0217 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0099 -0.0166 0.0000 59. (0.00471) BD*( 1) B 2 - H 7 ( 49.29%) 0.7020* B 2 s( 31.82%)p 2.14( 68.12%)d 0.00( 0.06%) 0.0002 -0.5641 -0.0060 -0.0004 -0.4265 -0.0142 -0.7061 0.0218 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0099 0.0165 0.0000 60. (0.00468) BD*( 1) B 2 - H 8 ( 49.29%) 0.7021* B 2 s( 31.87%)p 2.14( 68.07%)d 0.00( 0.06%) 0.0002 -0.5645 -0.0059 -0.0005 -0.4243 -0.0142 0.7071 -0.0217 0.0000 0.0000 0.0144 0.0000 0.0000 0.0168 0.0103 ( 50.71%) -0.7121* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0099 -0.0166 0.0000 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) B 1 - H 3 90.0 119.2 90.0 122.8 3.6 -- -- -- 2. BD ( 1) B 1 - H 4 90.0 240.9 90.0 237.4 3.6 -- -- -- 3. BD ( 1) B 2 - H 7 90.0 60.8 90.0 57.2 3.6 -- -- -- 4. BD ( 1) B 2 - H 8 90.0 299.0 90.0 302.6 3.6 -- -- -- 7. LP*( 1) B 1 -- -- 90.0 0.1 -- -- -- -- 8. LP*( 2) B 1 -- -- 0.0 0.0 -- -- -- -- 9. LP*( 1) B 2 -- -- 90.0 179.9 -- -- -- -- 10. LP*( 2) B 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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) B 1 - H 3 / 7. LP*( 1) B 1 5.16 0.42 0.051 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 5.14 0.42 0.051 5. CR ( 1) B 1 / 7. LP*( 1) B 1 9.33 6.68 0.271 5. CR ( 1) B 1 / 33. RY*( 1) H 3 0.54 7.43 0.057 5. CR ( 1) B 1 / 37. RY*( 1) H 4 0.54 7.43 0.057 7. LP*( 1) B 1 / 13. RY*( 1) B 1 11.92 0.51 0.123 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.27 0.71 0.047 7. LP*( 1) B 1 / 16. RY*( 4) B 1 1.06 3.47 0.095 7. LP*( 1) B 1 / 21. RY*( 9) B 1 1.24 1.92 0.076 8. LP*( 2) B 1 / 17. RY*( 5) B 1 10.95 0.36 0.114 8. LP*( 2) B 1 / 19. RY*( 7) B 1 4.34 1.80 0.160 from unit 1 to unit 2 1. BD ( 1) B 1 - H 3 / 9. LP*( 1) B 2 1.87 0.42 0.030 1. BD ( 1) B 1 - H 3 / 23. RY*( 1) B 2 0.54 0.94 0.020 1. BD ( 1) B 1 - H 3 / 24. RY*( 2) B 2 0.26 1.21 0.016 1. BD ( 1) B 1 - H 3 / 53. RY*( 1) H 8 0.05 1.18 0.007 1. BD ( 1) B 1 - H 3 / 59. BD*( 1) B 2 - H 7 0.13 0.88 0.010 1. BD ( 1) B 1 - H 3 / 60. BD*( 1) B 2 - H 8 1.69 0.88 0.035 2. BD ( 1) B 1 - H 4 / 9. LP*( 1) B 2 1.94 0.42 0.031 2. BD ( 1) B 1 - H 4 / 23. RY*( 1) B 2 0.53 0.94 0.020 2. BD ( 1) B 1 - H 4 / 24. RY*( 2) B 2 0.26 1.21 0.016 2. BD ( 1) B 1 - H 4 / 49. RY*( 1) H 7 0.05 1.18 0.007 2. BD ( 1) B 1 - H 4 / 59. BD*( 1) B 2 - H 7 1.72 0.88 0.035 2. BD ( 1) B 1 - H 4 / 60. BD*( 1) B 2 - H 8 0.14 0.88 0.010 5. CR ( 1) B 1 / 9. LP*( 1) B 2 8.37 6.68 0.257 5. CR ( 1) B 1 / 23. RY*( 1) B 2 1.27 7.19 0.085 5. CR ( 1) B 1 / 59. BD*( 1) B 2 - H 7 0.19 7.13 0.033 5. CR ( 1) B 1 / 60. BD*( 1) B 2 - H 8 0.18 7.13 0.032 7. LP*( 1) B 1 / 23. RY*( 1) B 2 3.08 0.51 0.062 7. LP*( 1) B 1 / 25. RY*( 3) B 2 0.80 0.71 0.037 7. LP*( 1) B 1 / 26. RY*( 4) B 2 0.06 3.47 0.023 7. LP*( 1) B 1 / 31. RY*( 9) B 2 0.38 1.92 0.043 7. LP*( 1) B 1 / 32. RY*( 10) B 2 1.11 1.73 0.069 7. LP*( 1) B 1 / 49. RY*( 1) H 7 0.08 0.76 0.012 7. LP*( 1) B 1 / 53. RY*( 1) H 8 0.08 0.76 0.012 7. LP*( 1) B 1 / 59. BD*( 1) B 2 - H 7 2.00 0.46 0.047 7. LP*( 1) B 1 / 60. BD*( 1) B 2 - H 8 1.92 0.46 0.046 8. LP*( 2) B 1 / 27. RY*( 5) B 2 0.11 0.36 0.012 8. LP*( 2) B 1 / 29. RY*( 7) B 2 0.35 1.80 0.045 from unit 1 to unit 3 1. BD ( 1) B 1 - H 3 / 11. LP ( 1) H 5 4.08 0.42 0.049 2. BD ( 1) B 1 - H 4 / 11. LP ( 1) H 5 3.99 0.42 0.048 5. CR ( 1) B 1 / 11. LP ( 1) H 5 4.23 6.67 0.199 5. CR ( 1) B 1 / 41. RY*( 1) H 5 0.58 7.39 0.059 7. LP*( 1) B 1 / 41. RY*( 1) H 5 6.91 0.72 0.110 7. LP*( 1) B 1 / 43. RY*( 3) H 5 0.41 2.61 0.051 7. LP*( 1) B 1 / 44. RY*( 4) H 5 0.17 2.66 0.033 8. LP*( 2) B 1 / 41. RY*( 1) H 5 5.33 0.69 0.110 8. LP*( 2) B 1 / 43. RY*( 3) H 5 0.44 2.58 0.061 8. LP*( 2) B 1 / 44. RY*( 4) H 5 0.12 2.63 0.032 from unit 1 to unit 4 1. BD ( 1) B 1 - H 3 / 12. LP ( 1) H 6 4.08 0.42 0.049 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 6 3.99 0.42 0.048 5. CR ( 1) B 1 / 12. LP ( 1) H 6 4.23 6.67 0.199 5. CR ( 1) B 1 / 45. RY*( 1) H 6 0.58 7.39 0.059 7. LP*( 1) B 1 / 45. RY*( 1) H 6 6.91 0.72 0.110 7. LP*( 1) B 1 / 47. RY*( 3) H 6 0.41 2.61 0.051 7. LP*( 1) B 1 / 48. RY*( 4) H 6 0.17 2.66 0.033 8. LP*( 2) B 1 / 45. RY*( 1) H 6 5.33 0.69 0.110 8. LP*( 2) B 1 / 47. RY*( 3) H 6 0.44 2.58 0.061 8. LP*( 2) B 1 / 48. RY*( 4) H 6 0.12 2.63 0.032 from unit 2 to unit 1 3. BD ( 1) B 2 - H 7 / 7. LP*( 1) B 1 1.87 0.42 0.031 3. BD ( 1) B 2 - H 7 / 13. RY*( 1) B 1 0.54 0.94 0.020 3. BD ( 1) B 2 - H 7 / 14. RY*( 2) B 1 0.26 1.21 0.016 3. BD ( 1) B 2 - H 7 / 37. RY*( 1) H 4 0.05 1.18 0.007 3. BD ( 1) B 2 - H 7 / 57. BD*( 1) B 1 - H 3 0.13 0.88 0.010 3. BD ( 1) B 2 - H 7 / 58. BD*( 1) B 1 - H 4 1.69 0.88 0.035 4. BD ( 1) B 2 - H 8 / 7. LP*( 1) B 1 1.95 0.42 0.031 4. BD ( 1) B 2 - H 8 / 13. RY*( 1) B 1 0.53 0.94 0.020 4. BD ( 1) B 2 - H 8 / 14. RY*( 2) B 1 0.26 1.21 0.016 4. BD ( 1) B 2 - H 8 / 33. RY*( 1) H 3 0.05 1.18 0.007 4. BD ( 1) B 2 - H 8 / 57. BD*( 1) B 1 - H 3 1.72 0.88 0.035 4. BD ( 1) B 2 - H 8 / 58. BD*( 1) B 1 - H 4 0.14 0.88 0.010 6. CR ( 1) B 2 / 7. LP*( 1) B 1 8.37 6.68 0.257 6. CR ( 1) B 2 / 13. RY*( 1) B 1 1.27 7.19 0.085 6. CR ( 1) B 2 / 57. BD*( 1) B 1 - H 3 0.19 7.13 0.033 6. CR ( 1) B 2 / 58. BD*( 1) B 1 - H 4 0.18 7.13 0.032 9. LP*( 1) B 2 / 13. RY*( 1) B 1 3.08 0.51 0.062 9. LP*( 1) B 2 / 15. RY*( 3) B 1 0.80 0.71 0.037 9. LP*( 1) B 2 / 16. RY*( 4) B 1 0.06 3.47 0.023 9. LP*( 1) B 2 / 21. RY*( 9) B 1 0.38 1.92 0.043 9. LP*( 1) B 2 / 22. RY*( 10) B 1 1.11 1.73 0.069 9. LP*( 1) B 2 / 33. RY*( 1) H 3 0.08 0.76 0.012 9. LP*( 1) B 2 / 37. RY*( 1) H 4 0.08 0.76 0.012 9. LP*( 1) B 2 / 57. BD*( 1) B 1 - H 3 2.00 0.46 0.047 9. LP*( 1) B 2 / 58. BD*( 1) B 1 - H 4 1.93 0.46 0.046 10. LP*( 2) B 2 / 17. RY*( 5) B 1 0.11 0.36 0.012 10. LP*( 2) B 2 / 19. RY*( 7) B 1 0.35 1.80 0.045 within unit 2 3. BD ( 1) B 2 - H 7 / 9. LP*( 1) B 2 5.16 0.42 0.051 4. BD ( 1) B 2 - H 8 / 9. LP*( 1) B 2 5.14 0.42 0.051 6. CR ( 1) B 2 / 9. LP*( 1) B 2 9.33 6.68 0.271 6. CR ( 1) B 2 / 49. RY*( 1) H 7 0.54 7.43 0.057 6. CR ( 1) B 2 / 53. RY*( 1) H 8 0.54 7.43 0.057 9. LP*( 1) B 2 / 23. RY*( 1) B 2 11.92 0.51 0.123 9. LP*( 1) B 2 / 25. RY*( 3) B 2 1.27 0.71 0.047 9. LP*( 1) B 2 / 26. RY*( 4) B 2 1.06 3.47 0.095 9. LP*( 1) B 2 / 31. RY*( 9) B 2 1.24 1.92 0.076 10. LP*( 2) B 2 / 27. RY*( 5) B 2 10.94 0.36 0.114 10. LP*( 2) B 2 / 29. RY*( 7) B 2 4.33 1.80 0.160 from unit 2 to unit 3 3. BD ( 1) B 2 - H 7 / 11. LP ( 1) H 5 4.08 0.42 0.049 4. BD ( 1) B 2 - H 8 / 11. LP ( 1) H 5 3.99 0.42 0.048 6. CR ( 1) B 2 / 11. LP ( 1) H 5 4.23 6.67 0.199 6. CR ( 1) B 2 / 41. RY*( 1) H 5 0.58 7.39 0.059 9. LP*( 1) B 2 / 41. RY*( 1) H 5 6.91 0.72 0.110 9. LP*( 1) B 2 / 43. RY*( 3) H 5 0.41 2.61 0.051 9. LP*( 1) B 2 / 44. RY*( 4) H 5 0.17 2.66 0.033 10. LP*( 2) B 2 / 41. RY*( 1) H 5 5.33 0.69 0.110 10. LP*( 2) B 2 / 43. RY*( 3) H 5 0.44 2.58 0.061 10. LP*( 2) B 2 / 44. RY*( 4) H 5 0.12 2.63 0.032 from unit 2 to unit 4 3. BD ( 1) B 2 - H 7 / 12. LP ( 1) H 6 4.08 0.42 0.049 4. BD ( 1) B 2 - H 8 / 12. LP ( 1) H 6 3.99 0.42 0.048 6. CR ( 1) B 2 / 12. LP ( 1) H 6 4.23 6.67 0.199 6. CR ( 1) B 2 / 45. RY*( 1) H 6 0.58 7.39 0.059 9. LP*( 1) B 2 / 45. RY*( 1) H 6 6.91 0.72 0.110 9. LP*( 1) B 2 / 47. RY*( 3) H 6 0.41 2.61 0.051 9. LP*( 1) B 2 / 48. RY*( 4) H 6 0.17 2.66 0.033 10. LP*( 2) B 2 / 45. RY*( 1) H 6 5.33 0.69 0.110 10. LP*( 2) B 2 / 47. RY*( 3) H 6 0.44 2.58 0.061 10. LP*( 2) B 2 / 48. RY*( 4) H 6 0.12 2.63 0.032 from unit 3 to unit 1 11. LP ( 1) H 5 / 8. LP*( 2) B 1 1476.03 0.03 0.230 11. LP ( 1) H 5 / 13. RY*( 1) B 1 1.01 0.52 0.031 11. LP ( 1) H 5 / 16. RY*( 4) B 1 0.42 3.48 0.052 11. LP ( 1) H 5 / 17. RY*( 5) B 1 3.54 0.39 0.051 11. LP ( 1) H 5 / 19. RY*( 7) B 1 3.15 1.83 0.103 11. LP ( 1) H 5 / 21. RY*( 9) B 1 0.13 1.92 0.021 11. LP ( 1) H 5 / 22. RY*( 10) B 1 0.97 1.73 0.056 11. LP ( 1) H 5 / 57. BD*( 1) B 1 - H 3 0.77 0.46 0.025 11. LP ( 1) H 5 / 58. BD*( 1) B 1 - H 4 0.71 0.46 0.024 from unit 3 to unit 2 11. LP ( 1) H 5 / 10. LP*( 2) B 2 1477.27 0.03 0.230 11. LP ( 1) H 5 / 23. RY*( 1) B 2 1.01 0.52 0.031 11. LP ( 1) H 5 / 26. RY*( 4) B 2 0.42 3.48 0.052 11. LP ( 1) H 5 / 27. RY*( 5) B 2 3.54 0.39 0.051 11. LP ( 1) H 5 / 29. RY*( 7) B 2 3.15 1.83 0.103 11. LP ( 1) H 5 / 31. RY*( 9) B 2 0.13 1.92 0.021 11. LP ( 1) H 5 / 32. RY*( 10) B 2 0.97 1.73 0.056 11. LP ( 1) H 5 / 59. BD*( 1) B 2 - H 7 0.77 0.46 0.025 11. LP ( 1) H 5 / 60. BD*( 1) B 2 - H 8 0.72 0.46 0.025 within unit 3 11. LP ( 1) H 5 / 41. RY*( 1) H 5 50.52 0.72 0.258 11. LP ( 1) H 5 / 44. RY*( 4) H 5 1.21 2.66 0.077 from unit 3 to unit 4 11. LP ( 1) H 5 / 45. RY*( 1) H 6 0.27 0.72 0.019 11. LP ( 1) H 5 / 48. RY*( 4) H 6 0.09 2.66 0.022 from unit 4 to unit 1 12. LP ( 1) H 6 / 8. LP*( 2) B 1 1476.14 0.03 0.230 12. LP ( 1) H 6 / 13. RY*( 1) B 1 1.01 0.52 0.031 12. LP ( 1) H 6 / 16. RY*( 4) B 1 0.42 3.48 0.052 12. LP ( 1) H 6 / 17. RY*( 5) B 1 3.54 0.39 0.051 12. LP ( 1) H 6 / 19. RY*( 7) B 1 3.15 1.83 0.103 12. LP ( 1) H 6 / 21. RY*( 9) B 1 0.13 1.92 0.021 12. LP ( 1) H 6 / 22. RY*( 10) B 1 0.97 1.73 0.056 12. LP ( 1) H 6 / 57. BD*( 1) B 1 - H 3 0.77 0.46 0.025 12. LP ( 1) H 6 / 58. BD*( 1) B 1 - H 4 0.71 0.46 0.024 from unit 4 to unit 2 12. LP ( 1) H 6 / 10. LP*( 2) B 2 1477.26 0.03 0.230 12. LP ( 1) H 6 / 23. RY*( 1) B 2 1.01 0.52 0.031 12. LP ( 1) H 6 / 26. RY*( 4) B 2 0.42 3.48 0.052 12. LP ( 1) H 6 / 27. RY*( 5) B 2 3.54 0.39 0.051 12. LP ( 1) H 6 / 29. RY*( 7) B 2 3.15 1.83 0.103 12. LP ( 1) H 6 / 31. RY*( 9) B 2 0.13 1.92 0.021 12. LP ( 1) H 6 / 32. RY*( 10) B 2 0.97 1.73 0.056 12. LP ( 1) H 6 / 59. BD*( 1) B 2 - H 7 0.77 0.46 0.025 12. LP ( 1) H 6 / 60. BD*( 1) B 2 - H 8 0.72 0.46 0.025 from unit 4 to unit 3 12. LP ( 1) H 6 / 41. RY*( 1) H 5 0.27 0.72 0.019 12. LP ( 1) H 6 / 44. RY*( 4) H 5 0.09 2.66 0.022 within unit 4 12. LP ( 1) H 6 / 45. RY*( 1) H 6 50.52 0.72 0.258 12. LP ( 1) H 6 / 48. RY*( 4) H 6 1.21 2.66 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2B) 1. BD ( 1) B 1 - H 3 1.99191 -0.42372 7(g),11(r),12(r),9(r),60(r) 23(r),24(r),59(r),53(r) 2. BD ( 1) B 1 - H 4 1.99204 -0.42384 7(g),11(r),12(r),9(r),59(r) 23(r),24(r),60(r),49(r) 5. CR ( 1) B 1 1.99917 -6.67649 7(g),9(r),11(r),12(r),23(r) 41(r),45(r),37(v),33(v) 59(r),60(r) 7. LP*( 1) B 1 0.64882 0.00104 9(r),12(r),11(r),13(g),41(r) 45(r),23(r),59(r),60(r) 15(g),21(g),32(r),16(g) 25(r),43(r),47(r),31(r) 44(r),48(r),49(r),53(r) 26(r) 8. LP*( 2) B 1 0.48693 0.02790 10(r),12(r),11(r),17(g) 45(r),41(r),19(g),43(r) 47(r),29(r),44(r),48(r) 27(r) 13. RY*( 1) B 1 0.00110 0.51511 14. RY*( 2) B 1 0.00097 0.78885 15. RY*( 3) B 1 0.00001 0.71128 16. RY*( 4) B 1 0.00000 3.47500 17. RY*( 5) B 1 0.00000 0.38992 18. RY*( 6) B 1 0.00000 1.70714 19. RY*( 7) B 1 0.00000 1.83203 20. RY*( 8) B 1 0.00000 1.43858 21. RY*( 9) B 1 0.00000 1.92000 22. RY*( 10) B 1 0.00001 1.73142 33. RY*( 1) H 3 0.00042 0.75665 34. RY*( 2) H 3 0.00000 2.44917 35. RY*( 3) H 3 0.00001 2.74252 36. RY*( 4) H 3 0.00001 2.22209 37. RY*( 1) H 4 0.00042 0.75675 38. RY*( 2) H 4 0.00000 2.44773 39. RY*( 3) H 4 0.00001 2.74408 40. RY*( 4) H 4 0.00001 2.22255 57. BD*( 1) B 1 - H 3 0.00471 0.45714 58. BD*( 1) B 1 - H 4 0.00468 0.45713 ------------------------------- Total Lewis 5.98312 ( 83.9004%) Valence non-Lewis 1.14514 ( 16.0581%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 1 7.13122 (100.0000%) Charge unit 1 -0.13122 Molecular unit 2 (H2B) 3. BD ( 1) B 2 - H 7 1.99191 -0.42377 9(g),11(r),12(r),7(r),58(r) 13(r),14(r),57(r),37(r) 4. BD ( 1) B 2 - H 8 1.99204 -0.42386 9(g),11(r),12(r),7(r),57(r) 13(r),14(r),58(r),33(r) 6. CR ( 1) B 2 1.99917 -6.67652 9(g),7(r),12(r),11(r),13(r) 41(r),45(r),53(v),49(v) 57(r),58(r) 9. LP*( 1) B 2 0.64874 0.00105 7(r),12(r),11(r),23(g),45(r) 41(r),13(r),57(r),58(r) 25(g),31(g),22(r),26(g) 15(r),43(r),47(r),21(r) 44(r),48(r),33(r),37(r) 16(r) 10. LP*( 2) B 2 0.48683 0.02787 8(r),11(r),12(r),27(g),41(r) 45(r),29(g),43(r),47(r) 19(r),44(r),48(r),17(r) 23. RY*( 1) B 2 0.00110 0.51513 24. RY*( 2) B 2 0.00097 0.78907 25. RY*( 3) B 2 0.00001 0.71130 26. RY*( 4) B 2 0.00000 3.47496 27. RY*( 5) B 2 0.00000 0.38992 28. RY*( 6) B 2 0.00000 1.70675 29. RY*( 7) B 2 0.00000 1.83189 30. RY*( 8) B 2 0.00000 1.43857 31. RY*( 9) B 2 0.00000 1.92018 32. RY*( 10) B 2 0.00001 1.73137 49. RY*( 1) H 7 0.00042 0.75659 50. RY*( 2) H 7 0.00000 2.44910 51. RY*( 3) H 7 0.00001 2.74261 52. RY*( 4) H 7 0.00001 2.22208 53. RY*( 1) H 8 0.00042 0.75672 54. RY*( 2) H 8 0.00000 2.44756 55. RY*( 3) H 8 0.00001 2.74415 56. RY*( 4) H 8 0.00001 2.22251 59. BD*( 1) B 2 - H 7 0.00471 0.45720 60. BD*( 1) B 2 - H 8 0.00468 0.45708 ------------------------------- Total Lewis 5.98312 ( 83.9025%) Valence non-Lewis 1.14496 ( 16.0560%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 2 7.13104 (100.0000%) Charge unit 2 -0.13104 Molecular unit 3 (H) 11. LP ( 1) H 5 0.86742 -0.00258 12(r),7(r),9(r),10(r),8(r) 41(g),17(r),27(r),19(r) 29(r),44(g),13(r),23(r) 22(r),32(r),59(r),57(r) 60(r),58(r),16(r),26(r) 45(r),21(r),31(r),48(r) 41. RY*( 1) H 5 0.00125 0.71764 42. RY*( 2) H 5 0.00012 2.15506 43. RY*( 3) H 5 0.00003 2.60874 44. RY*( 4) H 5 0.00003 2.65858 ------------------------------- Total Lewis 0.86742 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 3 0.86887 (100.0000%) Charge unit 3 0.13113 Molecular unit 4 (H) 12. LP ( 1) H 6 0.86742 -0.00258 11(r),7(r),9(r),10(r),8(r) 45(g),17(r),27(r),19(r) 29(r),48(g),13(r),23(r) 22(r),32(r),59(r),57(r) 60(r),58(r),16(r),26(r) 41(r),21(r),31(r),44(r) 45. RY*( 1) H 6 0.00125 0.71764 46. RY*( 2) H 6 0.00012 2.15506 47. RY*( 3) H 6 0.00003 2.60875 48. RY*( 4) H 6 0.00003 2.65858 ------------------------------- Total Lewis 0.86742 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 4 0.86887 (100.0000%) Charge unit 4 0.13113 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0003 0.0004 7.3968 10.0426 10.8943 Low frequencies --- 357.9186 802.0989 849.2627 Diagonal vibrational polarizability: 6.0153927 3.6386951 0.7086748 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 357.9186 802.0989 849.2627 Red. masses -- 1.0084 4.4708 1.0079 Frc consts -- 0.0761 1.6947 0.4283 IR Inten -- 14.2700 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 0.00 0.42 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 3 1 0.34 0.19 0.00 0.40 -0.02 0.00 0.00 0.00 0.50 4 1 -0.34 0.19 0.00 0.39 0.02 0.00 0.00 0.00 -0.50 5 1 0.00 -0.44 0.00 0.00 0.00 0.13 0.00 0.00 0.00 6 1 0.00 -0.44 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 7 1 -0.34 0.19 0.00 -0.40 -0.02 0.00 0.00 0.00 -0.50 8 1 0.34 0.19 0.00 -0.39 0.02 0.00 0.00 0.00 0.50 4 5 6 A A A Frequencies -- 889.7152 943.7946 962.7439 Red. masses -- 1.4862 1.4033 1.1038 Frc consts -- 0.6931 0.7365 0.6028 IR Inten -- 0.0000 0.0003 0.5653 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.15 0.00 0.14 0.00 0.00 0.07 0.00 2 5 0.00 0.00 -0.15 0.00 -0.14 0.00 0.00 0.07 0.00 3 1 0.00 0.00 -0.48 -0.47 -0.13 0.00 -0.29 -0.11 0.00 4 1 0.00 0.00 -0.49 0.47 -0.13 0.00 0.30 -0.11 0.00 5 1 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.00 6 1 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.00 7 1 0.00 0.00 0.48 -0.47 0.13 0.00 0.30 -0.11 0.00 8 1 0.00 0.00 0.49 0.47 0.13 0.00 -0.30 -0.11 0.00 7 8 9 A A A Frequencies -- 998.1321 1035.4026 1204.6271 Red. masses -- 1.1133 1.0079 1.1244 Frc consts -- 0.6535 0.6366 0.9614 IR Inten -- 21.3414 0.0145 73.7177 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.00 2 5 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.00 3 1 0.00 0.00 -0.49 0.00 0.00 0.27 -0.42 -0.27 0.00 4 1 0.00 0.00 -0.48 0.00 0.00 -0.28 -0.42 0.27 0.00 5 1 0.00 -0.01 0.17 0.00 0.59 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.17 0.00 -0.59 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.49 0.00 0.00 0.27 -0.42 0.27 0.00 8 1 0.00 0.00 -0.48 0.00 0.00 -0.28 -0.42 -0.27 0.00 10 11 12 A A A Frequencies -- 1210.8570 1721.0927 1858.2819 Red. masses -- 1.0992 1.0676 1.0318 Frc consts -- 0.9495 1.8632 2.0992 IR Inten -- 0.0026 449.6087 0.0001 Atom AN X Y Z X Y Z X Y Z 1 5 -0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 2 5 0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 3 1 0.42 0.27 0.00 -0.05 0.00 0.00 0.00 0.00 -0.12 4 1 0.42 -0.27 0.00 -0.05 0.00 0.00 0.00 0.00 -0.11 5 1 0.00 0.00 -0.06 0.70 0.00 0.00 0.69 0.00 0.00 6 1 0.00 0.00 0.06 0.70 0.00 0.00 -0.69 0.00 0.00 7 1 -0.41 0.27 0.00 -0.05 0.00 0.00 0.00 0.00 0.12 8 1 -0.41 -0.27 0.00 -0.05 0.00 0.00 0.00 0.00 0.11 13 14 15 A A A Frequencies -- 2009.5280 2196.8926 2628.5661 Red. masses -- 1.1210 1.0154 1.0455 Frc consts -- 2.6670 2.8874 4.2561 IR Inten -- 19.7827 0.0004 144.6848 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.08 -0.02 0.00 0.00 -0.04 0.00 0.00 2 5 0.00 0.00 0.08 0.02 0.00 0.00 -0.04 0.00 0.00 3 1 0.00 0.00 -0.06 0.00 0.06 0.00 0.24 -0.44 0.00 4 1 0.00 0.00 -0.06 0.00 -0.06 0.00 0.24 0.44 0.00 5 1 0.00 0.00 -0.70 0.00 0.00 0.70 0.00 0.00 0.00 6 1 0.00 0.00 -0.70 0.00 0.00 -0.70 0.00 0.00 0.00 7 1 0.00 0.00 -0.06 0.00 0.05 0.00 0.24 0.44 0.00 8 1 0.00 0.00 -0.06 0.00 -0.06 0.00 0.24 -0.44 0.00 16 17 18 A A A Frequencies -- 2641.9448 2719.9494 2733.1145 Red. masses -- 1.0534 1.1308 1.1301 Frc consts -- 4.3322 4.9290 4.9738 IR Inten -- 0.0084 0.0110 173.3524 Atom AN X Y Z X Y Z X Y Z 1 5 0.05 0.00 0.00 0.00 0.08 0.00 0.00 0.08 0.00 2 5 -0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 3 1 -0.25 0.44 0.00 0.24 -0.43 0.00 0.24 -0.43 0.00 4 1 -0.24 -0.43 0.00 -0.25 -0.44 0.00 -0.24 -0.43 0.00 5 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.25 0.44 0.00 0.24 0.43 0.00 -0.24 -0.43 0.00 8 1 0.24 -0.43 0.00 -0.24 0.43 0.00 0.25 -0.44 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 28.06556 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.37822 99.05507 107.75595 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.87045 0.87440 0.80380 Rotational constants (GHZ): 80.64720 18.21957 16.74841 Zero-point vibrational energy 166065.1 (Joules/Mol) 39.69052 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 514.96 1154.04 1221.90 1280.10 1357.91 (Kelvin) 1385.17 1436.09 1489.71 1733.19 1742.15 2476.27 2673.65 2891.26 3160.83 3781.92 3801.16 3913.40 3932.34 Zero-point correction= 0.063251 (Hartree/Particle) Thermal correction to Energy= 0.066829 Thermal correction to Enthalpy= 0.067773 Thermal correction to Gibbs Free Energy= 0.040130 Sum of electronic and zero-point Energies= -53.231471 Sum of electronic and thermal Energies= -53.227893 Sum of electronic and thermal Enthalpies= -53.226949 Sum of electronic and thermal Free Energies= -53.254593 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.936 11.311 58.181 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.931 Rotational 0.889 2.981 20.107 Vibrational 40.159 5.350 2.144 Vibration 1 0.733 1.559 1.131 Q Log10(Q) Ln(Q) Total Bot 0.348132D-18 -18.458257 -42.501707 Total V=0 0.431580D+11 10.635062 24.488135 Vib (Bot) 0.107674D-28 -28.967891 -66.701033 Vib (Bot) 1 0.512810D+00 -0.290044 -0.667850 Vib (V=0) 0.133484D+01 0.125428 0.288808 Vib (V=0) 1 0.121622D+01 0.085013 0.195749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.584408D+07 6.766716 15.580939 Rotational 0.553246D+04 3.742918 8.618388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000074971 0.000004498 -0.000209411 2 5 0.000009644 0.000000354 -0.000170015 3 1 0.000024019 -0.000001483 0.000032130 4 1 0.000083047 -0.000005334 0.000037168 5 1 0.000014395 0.000025072 0.000133973 6 1 0.000010360 -0.000027228 0.000133938 7 1 0.000000253 -0.000000147 0.000027595 8 1 -0.000066747 0.000004268 0.000014622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209411 RMS 0.000074002 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072925 RMS 0.000037178 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 --- 0.00374 0.03016 0.04296 0.05133 0.05343 Eigenvalues --- 0.05578 0.05736 0.06639 0.07957 0.08267 Eigenvalues --- 0.10016 0.10425 0.12336 0.20094 0.25033 Eigenvalues --- 0.25147 0.25379 0.25595 Angle between quadratic step and forces= 59.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00213259 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24747 -0.00004 0.00000 -0.00030 -0.00030 2.24718 R2 2.24708 -0.00001 0.00000 0.00009 0.00009 2.24718 R3 2.48640 0.00000 0.00000 0.00013 0.00013 2.48653 R4 2.48640 0.00000 0.00000 0.00013 0.00013 2.48653 R5 2.48657 -0.00001 0.00000 -0.00004 -0.00004 2.48653 R6 2.48656 -0.00001 0.00000 -0.00003 -0.00003 2.48653 R7 2.24739 -0.00002 0.00000 -0.00021 -0.00021 2.24718 R8 2.24713 -0.00002 0.00000 0.00004 0.00004 2.24718 A1 2.12512 0.00005 0.00000 0.00081 0.00081 2.12592 A2 1.90124 0.00003 0.00000 0.00230 0.00230 1.90354 A3 1.90124 0.00003 0.00000 0.00230 0.00230 1.90354 A4 1.90635 -0.00007 0.00000 -0.00282 -0.00282 1.90354 A5 1.90635 -0.00007 0.00000 -0.00281 -0.00281 1.90354 A6 1.66855 0.00002 0.00000 0.00006 0.00005 1.66860 A7 1.66840 0.00003 0.00000 0.00021 0.00020 1.66860 A8 1.90119 0.00003 0.00000 0.00235 0.00235 1.90354 A9 1.90619 -0.00006 0.00000 -0.00266 -0.00266 1.90354 A10 1.90120 0.00003 0.00000 0.00234 0.00234 1.90354 A11 1.90620 -0.00006 0.00000 -0.00266 -0.00266 1.90354 A12 2.12554 0.00003 0.00000 0.00038 0.00039 2.12592 A13 1.47309 -0.00003 0.00000 -0.00009 -0.00010 1.47299 A14 1.47309 -0.00003 0.00000 -0.00009 -0.00010 1.47299 D1 -1.96574 0.00000 0.00000 0.00389 0.00389 -1.96184 D2 1.95862 -0.00004 0.00000 0.00323 0.00324 1.96185 D3 -0.00697 0.00005 0.00000 0.00698 0.00698 0.00001 D4 1.96574 0.00000 0.00000 -0.00390 -0.00390 1.96184 D5 -1.95862 0.00004 0.00000 -0.00323 -0.00323 -1.96185 D6 0.00697 -0.00005 0.00000 -0.00698 -0.00698 -0.00001 D7 0.00697 -0.00005 0.00000 -0.00698 -0.00698 -0.00001 D8 1.96562 0.00001 0.00000 -0.00377 -0.00377 1.96184 D9 -1.95835 0.00002 0.00000 -0.00351 -0.00351 -1.96185 D10 -0.00697 0.00005 0.00000 0.00698 0.00698 0.00001 D11 -1.96561 -0.00001 0.00000 0.00377 0.00377 -1.96184 D12 1.95834 -0.00002 0.00000 0.00351 0.00351 1.96185 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007007 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-1.025776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-130|Freq|RB3LYP|6-31G(d,p)|B2H6|JH6215|04-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Optimisation||0,1|B,-3.7435361673,0.3276810467,-0.0040631 575|B,-1.979933118,0.2119841172,-0.0379149704|H,-4.3418849122,0.366929 7596,-1.0311456297|H,-4.2999033843,0.3641762846,1.0462195836|H,-2.7980 841449,1.2424724871,-0.0255528009|H,-2.9256928776,-0.7027850693,-0.025 5515018|H,-1.4214167805,0.1753477736,-1.0872357241|H,-1.3841369152,0.1 729027406,0.9904498008||Version=EM64W-G09RevD.01|State=1-A|HF=-53.2947 223|RMSD=1.132e-009|RMSF=7.400e-005|ZeroPoint=0.0632509|Thermal=0.0668 292|Dipole=0.0001915,-0.0000128,-0.0011874|DipoleDeriv=0.790778,-0.037 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,0.00358096,-0.00612797,-0.00026669,0.00506351,-0.00053314,-0.00428416 ,0.02533126,0.00312971,-0.00020529,0.00166303,-0.08836273,0.00579620,- 0.19149906,0.00031404,-0.00002061,0.00072654,-0.00053023,0.00003479,0. 00057241,-0.00016479,0.00027711,0.00032563,-0.00019952,-0.00025320,0.0 0032566,-0.00877455,0.00057558,-0.00903586,0.09458807,-0.00620457,0.19 692164||0.00007497,-0.00000450,0.00020941,-0.00000964,-0.00000035,0.00 017001,-0.00002402,0.00000148,-0.00003213,-0.00008305,0.00000533,-0.00 003717,-0.00001439,-0.00002507,-0.00013397,-0.00001036,0.00002723,-0.0 0013394,-0.00000025,0.00000015,-0.00002759,0.00006675,-0.00000427,-0.0 0001462|||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 16:22:19 2016.