Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 432. 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 25-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -4.15157 0.10543 -0.45044 H -3.03063 -0.19267 -0.66729 H -4.38272 1.26091 -0.51241 H -4.4614 -0.56583 0.46924 B -4.74408 1.3954 -1.62763 H -3.89961 1.69921 -2.39376 H -5.66891 2.06307 -1.92981 H -4.82777 0.23901 -1.40821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! R4 R(1,8) 1.18 estimate D2E/DX2 ! ! R5 R(3,5) 1.18 estimate D2E/DX2 ! ! R6 R(5,6) 1.18 estimate D2E/DX2 ! ! R7 R(5,7) 1.18 estimate D2E/DX2 ! ! R8 R(5,8) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0749 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.4154 estimate D2E/DX2 ! ! A3 A(2,1,8) 115.0749 estimate D2E/DX2 ! ! A4 A(3,1,4) 123.1299 estimate D2E/DX2 ! ! A5 A(3,1,8) 74.5901 estimate D2E/DX2 ! ! A6 A(4,1,8) 123.1299 estimate D2E/DX2 ! ! A7 A(1,3,5) 102.7812 estimate D2E/DX2 ! ! A8 A(3,5,6) 115.0749 estimate D2E/DX2 ! ! A9 A(3,5,7) 123.1299 estimate D2E/DX2 ! ! A10 A(3,5,8) 74.5901 estimate D2E/DX2 ! ! A11 A(6,5,7) 104.4154 estimate D2E/DX2 ! ! A12 A(6,5,8) 115.0749 estimate D2E/DX2 ! ! A13 A(7,5,8) 123.1299 estimate D2E/DX2 ! ! A14 A(1,8,5) 102.7812 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 93.3925 estimate D2E/DX2 ! ! D2 D(4,1,3,5) -137.2929 estimate D2E/DX2 ! ! D3 D(8,1,3,5) -17.4855 estimate D2E/DX2 ! ! D4 D(2,1,8,5) -93.3925 estimate D2E/DX2 ! ! D5 D(3,1,8,5) 17.4855 estimate D2E/DX2 ! ! D6 D(4,1,8,5) 137.2929 estimate D2E/DX2 ! ! D7 D(1,3,5,6) -93.3925 estimate D2E/DX2 ! ! D8 D(1,3,5,7) 137.2929 estimate D2E/DX2 ! ! D9 D(1,3,5,8) 17.4855 estimate D2E/DX2 ! ! D10 D(3,5,8,1) -17.4855 estimate D2E/DX2 ! ! D11 D(6,5,8,1) 93.3925 estimate D2E/DX2 ! ! D12 D(7,5,8,1) -137.2929 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 -4.151573 0.105427 -0.450441 2 1 0 -3.030628 -0.192667 -0.667291 3 1 0 -4.382715 1.260907 -0.512408 4 1 0 -4.461404 -0.565832 0.469241 5 5 0 -4.744084 1.395401 -1.627632 6 1 0 -3.899608 1.699213 -2.393764 7 1 0 -5.668912 2.063068 -1.929813 8 1 0 -4.827767 0.239005 -1.408209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.991232 0.000000 4 H 1.180000 1.864960 2.075284 0.000000 5 B 1.844147 2.525894 1.180000 2.884999 0.000000 6 H 2.525894 2.704633 1.991232 3.693622 1.180000 7 H 2.884999 3.693622 2.075284 3.758278 1.180000 8 H 1.180000 1.991232 1.429970 2.075284 1.180000 6 7 8 6 H 0.000000 7 H 1.864960 0.000000 8 H 1.991232 2.075284 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.922074 -0.029066 2 1 0 0.000000 1.352317 1.069702 3 1 0 0.714985 0.000000 -0.205069 4 1 0 0.000000 1.879139 -0.719302 5 5 0 0.000000 -0.922074 -0.029066 6 1 0 0.000000 -1.352317 1.069702 7 1 0 0.000000 -1.879139 -0.719302 8 1 0 -0.714985 0.000000 -0.205069 --------------------------------------------------------------------- Rotational constants (GHZ): 112.8379783 16.5400896 15.3271575 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.6847229263 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.67D-03 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) Virtual (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594577. 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) = -53.2244650156 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) Virtual (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77635 -6.77616 -0.72413 -0.47759 -0.42910 Alpha occ. eigenvalues -- -0.40597 -0.36800 -0.30973 Alpha virt. eigenvalues -- -0.03658 0.07969 0.10080 0.16054 0.17388 Alpha virt. eigenvalues -- 0.23044 0.24664 0.28295 0.33838 0.38352 Alpha virt. eigenvalues -- 0.38885 0.40842 0.44959 0.53845 0.62951 Alpha virt. eigenvalues -- 0.75671 0.81478 0.81494 0.90254 0.93303 Alpha virt. eigenvalues -- 0.97664 1.06760 1.08520 1.20312 1.26624 Alpha virt. eigenvalues -- 1.41541 1.54483 1.58664 1.74124 1.83361 Alpha virt. eigenvalues -- 1.90012 1.95247 2.01257 2.07698 2.28956 Alpha virt. eigenvalues -- 2.36212 2.37986 2.41467 2.45285 2.64177 Alpha virt. eigenvalues -- 2.69670 2.75272 2.90626 2.96961 3.07928 Alpha virt. eigenvalues -- 3.19665 3.26921 3.31821 3.32126 3.36976 Alpha virt. eigenvalues -- 3.53917 3.68610 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -6.77635 -6.77616 -0.72413 -0.47759 -0.42910 1 1 B 1S 0.70184 0.70201 -0.12944 -0.12640 -0.06052 2 2S 0.04029 0.04031 0.21945 0.21551 0.08782 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00125 -0.00254 -0.15832 0.13322 0.27242 5 2PZ -0.00035 -0.00040 -0.01788 0.00905 0.06152 6 3S -0.01866 -0.01856 0.11152 0.19680 0.07683 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00114 0.00457 -0.00083 0.02904 0.04549 9 3PZ -0.00023 -0.00205 -0.00418 -0.01025 0.02109 10 4XX -0.00693 -0.00670 -0.00630 -0.00509 -0.00555 11 4YY -0.00730 -0.00550 0.01675 -0.00329 -0.00872 12 4ZZ -0.00746 -0.00728 -0.01084 0.00931 0.01731 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00006 -0.00008 0.00516 -0.00328 -0.01049 16 2 H 1S -0.00018 0.00005 0.04525 0.13467 0.14319 17 2S 0.00413 0.00316 0.01478 0.10192 0.12881 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00035 -0.00027 -0.00290 -0.00104 0.00049 20 3PZ -0.00051 -0.00041 -0.00402 -0.00754 -0.00696 21 3 H 1S -0.00127 0.00000 0.21547 0.00000 -0.09855 22 2S 0.00758 0.00000 0.07066 0.00000 -0.03689 23 3PX -0.00016 0.00000 -0.01614 0.00000 0.00710 24 3PY 0.00000 -0.00027 0.00000 0.00998 0.00000 25 3PZ 0.00016 0.00000 0.00240 0.00000 0.00123 26 4 H 1S -0.00015 -0.00036 0.03660 0.16369 0.15875 27 2S 0.00303 0.00045 0.00496 0.11531 0.15368 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.00044 -0.00026 -0.00327 -0.00625 -0.00411 30 3PZ 0.00029 -0.00002 0.00152 0.00639 0.00632 31 5 B 1S 0.70184 -0.70201 -0.12944 0.12640 -0.06052 32 2S 0.04029 -0.04031 0.21945 -0.21551 0.08782 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00125 -0.00254 0.15832 0.13322 -0.27242 35 2PZ -0.00035 0.00040 -0.01788 -0.00905 0.06152 36 3S -0.01866 0.01856 0.11152 -0.19680 0.07683 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00114 0.00457 0.00083 0.02904 -0.04549 39 3PZ -0.00023 0.00205 -0.00418 0.01025 0.02109 40 4XX -0.00693 0.00670 -0.00630 0.00509 -0.00555 41 4YY -0.00730 0.00550 0.01675 0.00329 -0.00872 42 4ZZ -0.00746 0.00728 -0.01084 -0.00931 0.01731 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00006 -0.00008 -0.00516 -0.00328 0.01049 46 6 H 1S -0.00018 -0.00005 0.04525 -0.13467 0.14319 47 2S 0.00413 -0.00316 0.01478 -0.10192 0.12881 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00035 -0.00027 0.00290 -0.00104 -0.00049 50 3PZ -0.00051 0.00041 -0.00402 0.00754 -0.00696 51 7 H 1S -0.00015 0.00036 0.03660 -0.16369 0.15875 52 2S 0.00303 -0.00045 0.00496 -0.11531 0.15368 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00044 -0.00026 0.00327 -0.00625 0.00411 55 3PZ 0.00029 0.00002 0.00152 -0.00639 0.00632 56 8 H 1S -0.00127 0.00000 0.21547 0.00000 -0.09855 57 2S 0.00758 0.00000 0.07066 0.00000 -0.03689 58 3PX 0.00016 0.00000 0.01614 0.00000 -0.00710 59 3PY 0.00000 -0.00027 0.00000 0.00998 0.00000 60 3PZ 0.00016 0.00000 0.00240 0.00000 0.00123 6 7 8 9 10 (B1)--O (A1)--O (B2)--O (A2)--V (B2)--V Eigenvalues -- -0.40597 -0.36800 -0.30973 -0.03658 0.07969 1 1 B 1S 0.00000 0.00503 -0.00542 0.00000 -0.14157 2 2S 0.00000 -0.00732 0.01527 0.00000 0.17718 3 2PX 0.28166 0.00000 0.00000 0.40950 0.00000 4 2PY 0.00000 -0.07002 -0.04237 0.00000 -0.25264 5 2PZ 0.00000 0.29395 0.29402 0.00000 -0.13309 6 3S 0.00000 -0.00263 -0.01259 0.00000 1.55268 7 3PX 0.06177 0.00000 0.00000 0.51923 0.00000 8 3PY 0.00000 -0.02718 0.02802 0.00000 -0.67868 9 3PZ 0.00000 0.12197 0.07909 0.00000 -0.24808 10 4XX 0.00000 -0.00009 -0.00026 0.00000 0.02718 11 4YY 0.00000 -0.00459 -0.00959 0.00000 -0.01187 12 4ZZ 0.00000 0.00684 0.01050 0.00000 0.00847 13 4XY -0.03554 0.00000 0.00000 0.00006 0.00000 14 4XZ -0.00523 0.00000 0.00000 -0.00455 0.00000 15 4YZ 0.00000 0.00102 0.01831 0.00000 0.00582 16 2 H 1S 0.00000 0.15553 0.20072 0.00000 -0.01739 17 2S 0.00000 0.13639 0.22830 0.00000 -0.13069 18 3PX 0.00379 0.00000 0.00000 0.01066 0.00000 19 3PY 0.00000 -0.00462 -0.00331 0.00000 -0.00674 20 3PZ 0.00000 -0.00370 -0.00443 0.00000 -0.00012 21 3 H 1S 0.27009 -0.01679 0.00000 0.00000 0.00000 22 2S 0.28683 -0.02780 0.00000 0.00000 0.00000 23 3PX -0.00265 0.00106 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 -0.00061 0.01810 0.02509 25 3PZ 0.00335 0.01132 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.15598 -0.16165 0.00000 -0.09894 27 2S 0.00000 -0.14022 -0.21714 0.00000 -0.48539 28 3PX 0.00401 0.00000 0.00000 0.01258 0.00000 29 3PY 0.00000 0.00670 0.00556 0.00000 -0.01101 30 3PZ 0.00000 -0.00152 0.00057 0.00000 -0.00666 31 5 B 1S 0.00000 0.00503 0.00542 0.00000 0.14157 32 2S 0.00000 -0.00732 -0.01527 0.00000 -0.17718 33 2PX 0.28166 0.00000 0.00000 -0.40950 0.00000 34 2PY 0.00000 0.07002 -0.04237 0.00000 -0.25264 35 2PZ 0.00000 0.29395 -0.29402 0.00000 0.13309 36 3S 0.00000 -0.00263 0.01259 0.00000 -1.55268 37 3PX 0.06177 0.00000 0.00000 -0.51923 0.00000 38 3PY 0.00000 0.02718 0.02802 0.00000 -0.67868 39 3PZ 0.00000 0.12197 -0.07909 0.00000 0.24808 40 4XX 0.00000 -0.00009 0.00026 0.00000 -0.02718 41 4YY 0.00000 -0.00459 0.00959 0.00000 0.01187 42 4ZZ 0.00000 0.00684 -0.01050 0.00000 -0.00847 43 4XY 0.03554 0.00000 0.00000 0.00006 0.00000 44 4XZ -0.00523 0.00000 0.00000 0.00455 0.00000 45 4YZ 0.00000 -0.00102 0.01831 0.00000 0.00582 46 6 H 1S 0.00000 0.15553 -0.20072 0.00000 0.01739 47 2S 0.00000 0.13639 -0.22830 0.00000 0.13069 48 3PX 0.00379 0.00000 0.00000 -0.01066 0.00000 49 3PY 0.00000 0.00462 -0.00331 0.00000 -0.00674 50 3PZ 0.00000 -0.00370 0.00443 0.00000 0.00012 51 7 H 1S 0.00000 -0.15598 0.16165 0.00000 0.09894 52 2S 0.00000 -0.14022 0.21714 0.00000 0.48539 53 3PX 0.00401 0.00000 0.00000 -0.01258 0.00000 54 3PY 0.00000 -0.00670 0.00556 0.00000 -0.01101 55 3PZ 0.00000 -0.00152 -0.00057 0.00000 0.00666 56 8 H 1S -0.27009 -0.01679 0.00000 0.00000 0.00000 57 2S -0.28683 -0.02780 0.00000 0.00000 0.00000 58 3PX -0.00265 -0.00106 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00061 -0.01810 0.02509 60 3PZ -0.00335 0.01132 0.00000 0.00000 0.00000 11 12 13 14 15 (A1)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.10080 0.16054 0.17388 0.23044 0.24664 1 1 B 1S 0.00813 -0.02545 0.00000 0.05812 -0.10338 2 2S -0.10078 0.00907 0.00000 -0.08171 0.25521 3 2PX 0.00000 0.00000 -0.00842 0.00000 0.00000 4 2PY 0.10168 0.21369 0.00000 -0.22171 0.19466 5 2PZ -0.18565 0.01821 0.00000 -0.17092 0.06103 6 3S -0.02577 0.08770 0.00000 -1.17567 2.86198 7 3PX 0.00000 0.00000 -1.33664 0.00000 0.00000 8 3PY 0.03014 1.39657 0.00000 -0.98832 -0.65378 9 3PZ -0.80000 0.31864 0.00000 -0.99505 -0.27346 10 4XX -0.00332 0.02754 0.00000 -0.01189 -0.00097 11 4YY -0.03217 -0.01781 0.00000 -0.02148 0.03965 12 4ZZ 0.01787 -0.01494 0.00000 0.00834 0.03935 13 4XY 0.00000 0.00000 -0.03803 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01517 0.00000 0.00000 15 4YZ 0.04823 0.01141 0.00000 -0.00117 0.00083 16 2 H 1S 0.11311 -0.03315 0.00000 0.06953 0.06666 17 2S 1.01656 -0.78733 0.00000 1.78899 -0.82224 18 3PX 0.00000 0.00000 -0.01192 0.00000 0.00000 19 3PY 0.00483 0.00898 0.00000 -0.00407 -0.00131 20 3PZ 0.00081 -0.00530 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-0.00081 -0.00004 0.00015 0.00005 53 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00231 -0.02935 0.00060 0.00000 0.00000 57 2S -0.02935 -0.08334 0.00019 0.00000 0.00000 58 3PX 0.00060 0.00019 0.00008 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 26 27 28 29 30 26 4 H 1S 0.20760 27 2S 0.13222 0.20752 28 3PX 0.00000 0.00000 0.00003 29 3PY 0.00000 0.00000 0.00000 0.00029 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 31 5 B 1S 0.00000 0.00002 0.00000 0.00000 0.00000 32 2S -0.00002 -0.00041 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00010 -0.00268 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00078 0.00000 0.00000 0.00000 36 3S -0.00085 -0.00306 0.00000 -0.00002 -0.00001 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00172 -0.00685 0.00000 -0.00004 0.00000 39 3PZ 0.00005 -0.00056 0.00000 0.00001 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00021 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00007 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S 0.00005 0.00152 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 52 2S -0.00001 -0.00059 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00005 -0.00205 0.00000 0.00000 0.00000 57 2S 0.00019 -0.00081 0.00005 0.00003 0.00000 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 B 1S 2.04369 32 2S -0.00201 0.21171 33 2PX 0.00000 0.00000 0.15867 34 2PY 0.00000 0.00000 0.00000 0.24747 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35408 36 3S -0.02783 0.12201 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.02170 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.02132 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07532 40 4XX -0.00142 -0.00509 0.00000 0.00000 0.00000 41 4YY -0.00185 0.00227 0.00000 0.00000 0.00000 42 4ZZ -0.00204 0.00096 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00200 0.03074 0.00000 0.00909 0.08704 47 2S -0.00394 0.04179 0.00000 0.00717 0.07832 48 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 49 3PY 0.00000 0.00016 0.00000 0.00017 0.00071 50 3PZ -0.00009 0.00148 0.00000 0.00057 0.00142 51 7 H 1S -0.00221 0.03215 0.00000 0.05125 0.03972 52 2S -0.00472 0.03965 0.00000 0.04445 0.04022 53 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 54 3PY -0.00006 0.00097 0.00000 0.00066 0.00148 55 3PZ -0.00006 0.00067 0.00000 0.00107 0.00000 56 8 H 1S -0.00144 0.02226 0.03781 0.03832 0.00182 57 2S -0.00038 0.01359 0.03556 0.01095 0.00127 58 3PX -0.00008 0.00088 0.00003 0.00194 0.00009 59 3PY -0.00009 0.00083 0.00000 -0.00036 0.00001 60 3PZ 0.00000 0.00004 0.00008 0.00009 0.00095 36 37 38 39 40 36 3S 0.11585 37 3PX 0.00000 0.00763 38 3PY 0.00000 0.00000 0.00892 39 3PZ 0.00000 0.00000 0.00000 0.04341 40 4XX -0.00236 0.00000 0.00000 0.00000 0.00038 41 4YY 0.00116 0.00000 0.00000 0.00000 0.00003 42 4ZZ 0.00262 0.00000 0.00000 0.00000 0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.02712 0.00000 0.00396 0.03111 -0.00037 47 2S 0.03925 0.00000 0.00519 0.04177 -0.00103 48 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 49 3PY 0.00004 0.00000 0.00001 0.00010 0.00000 50 3PZ 0.00058 0.00000 0.00007 -0.00001 -0.00002 51 7 H 1S 0.03487 0.00000 0.00870 0.01631 -0.00038 52 2S 0.05295 0.00000 0.00809 0.02331 -0.00102 53 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 54 3PY 0.00042 0.00000 -0.00003 0.00022 -0.00001 55 3PZ 0.00029 0.00000 0.00009 -0.00002 -0.00001 56 8 H 1S 0.01131 0.00931 0.00303 0.00069 -0.00039 57 2S 0.00692 0.01327 0.00094 0.00082 -0.00023 58 3PX 0.00020 -0.00003 0.00005 0.00001 0.00000 59 3PY 0.00040 0.00000 0.00003 0.00001 -0.00003 60 3PZ 0.00001 0.00001 0.00001 0.00045 0.00000 41 42 43 44 45 41 4YY 0.00113 42 4ZZ -0.00027 0.00154 43 4XY 0.00000 0.00000 0.00253 44 4XZ 0.00000 0.00000 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 46 6 H 1S -0.00108 0.00556 0.00000 0.00000 0.00096 47 2S -0.00304 0.00582 0.00000 0.00000 0.00039 48 3PX 0.00000 0.00000 -0.00003 -0.00001 0.00000 49 3PY 0.00000 0.00001 0.00000 0.00000 -0.00002 50 3PZ -0.00003 0.00012 0.00000 0.00000 0.00000 51 7 H 1S 0.00068 0.00052 0.00000 0.00000 0.00324 52 2S 0.00093 0.00033 0.00000 0.00000 0.00121 53 3PX 0.00000 0.00000 -0.00007 0.00001 0.00000 54 3PY 0.00002 -0.00001 0.00000 0.00000 0.00008 55 3PZ -0.00003 0.00000 0.00000 0.00000 0.00001 56 8 H 1S 0.00305 -0.00090 0.00606 0.00017 0.00033 57 2S 0.00136 -0.00119 0.00203 0.00006 0.00004 58 3PX 0.00020 -0.00004 0.00002 0.00000 0.00002 59 3PY -0.00001 0.00001 0.00000 0.00000 -0.00001 60 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00000 46 47 48 49 50 46 6 H 1S 0.21034 47 2S 0.13149 0.19589 48 3PX 0.00000 0.00000 0.00003 49 3PY 0.00000 0.00000 0.00000 0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 51 7 H 1S -0.00026 -0.00529 0.00000 0.00001 0.00003 52 2S -0.00713 -0.02723 0.00000 0.00007 0.00008 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 55 3PZ 0.00005 0.00024 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00243 0.00001 0.00001 0.00000 57 2S -0.00132 -0.00477 0.00006 0.00001 -0.00001 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 60 3PZ 0.00002 0.00017 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20760 52 2S 0.13222 0.20752 53 3PX 0.00000 0.00000 0.00003 54 3PY 0.00000 0.00000 0.00000 0.00029 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 56 8 H 1S -0.00005 -0.00205 0.00000 0.00000 0.00000 57 2S 0.00019 -0.00081 0.00005 0.00003 0.00000 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.25875 57 2S 0.12743 0.17891 58 3PX 0.00000 0.00000 0.00064 59 3PY 0.00000 0.00000 0.00000 0.00020 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 B 1S 1.99125 2 2S 0.56620 3 2PX 0.34831 4 2PY 0.55873 5 2PZ 0.69110 6 3S 0.38653 7 3PX 0.08545 8 3PY 0.07441 9 3PZ 0.25086 10 4XX -0.01271 11 4YY 0.01446 12 4ZZ 0.00914 13 4XY 0.02164 14 4XZ 0.00050 15 4YZ 0.00960 16 2 H 1S 0.52469 17 2S 0.48364 18 3PX 0.00053 19 3PY 0.00145 20 3PZ 0.00451 21 3 H 1S 0.60873 22 2S 0.35070 23 3PX 0.00793 24 3PY 0.00235 25 3PZ 0.00404 26 4 H 1S 0.51685 27 2S 0.49213 28 3PX 0.00051 29 3PY 0.00399 30 3PZ 0.00245 31 5 B 1S 1.99125 32 2S 0.56620 33 2PX 0.34831 34 2PY 0.55873 35 2PZ 0.69110 36 3S 0.38653 37 3PX 0.08545 38 3PY 0.07441 39 3PZ 0.25086 40 4XX -0.01271 41 4YY 0.01446 42 4ZZ 0.00914 43 4XY 0.02164 44 4XZ 0.00050 45 4YZ 0.00960 46 6 H 1S 0.52469 47 2S 0.48364 48 3PX 0.00053 49 3PY 0.00145 50 3PZ 0.00451 51 7 H 1S 0.51685 52 2S 0.49213 53 3PX 0.00051 54 3PY 0.00399 55 3PZ 0.00245 56 8 H 1S 0.60873 57 2S 0.35070 58 3PX 0.00793 59 3PY 0.00235 60 3PZ 0.00404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.607104 0.409439 0.222155 0.396364 0.156859 -0.001524 2 H 0.409439 0.669639 -0.008297 -0.039489 -0.001524 -0.008271 3 H 0.222155 -0.008297 0.693643 -0.002462 0.222155 -0.008297 4 H 0.396364 -0.039489 -0.002462 0.680054 -0.017078 0.001629 5 B 0.156859 -0.001524 0.222155 -0.017078 3.607104 0.409439 6 H -0.001524 -0.008271 -0.008297 0.001629 0.409439 0.669639 7 H -0.017078 0.001629 -0.002462 -0.000615 0.396364 -0.039489 8 H 0.222155 -0.008297 -0.142679 -0.002462 0.222155 -0.008297 7 8 1 B -0.017078 0.222155 2 H 0.001629 -0.008297 3 H -0.002462 -0.142679 4 H -0.000615 -0.002462 5 B 0.396364 0.222155 6 H -0.039489 -0.008297 7 H 0.680054 -0.002462 8 H -0.002462 0.693643 Mulliken charges: 1 1 B 0.004525 2 H -0.014829 3 H 0.026243 4 H -0.015939 5 B 0.004525 6 H -0.014829 7 H -0.015939 8 H 0.026243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 5 B 0.000000 Electronic spatial extent (au): = 121.6055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3997 Tot= 0.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2780 YY= -17.2053 ZZ= -17.4349 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3614 YY= -0.5659 ZZ= -0.7955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0029 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1101 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0448 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.1880 YYYY= -132.3499 ZZZZ= -39.7467 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.2949 XXZZ= -10.4784 YYZZ= -30.1985 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.268472292625D+01 E-N=-1.861766583034D+02 KE= 5.297607340446D+01 Symmetry A1 KE= 2.641501846145D+01 Symmetry A2 KE= 2.236700081702D-21 Symmetry B1 KE= 1.565300235660D+00 Symmetry B2 KE= 2.499575470736D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.776346 10.791074 2 (B2)--O -6.776165 10.795053 3 (A1)--O -0.724133 0.934995 4 (B2)--O -0.477592 0.904492 5 (A1)--O -0.429103 0.788356 6 (B1)--O -0.405967 0.782650 7 (A1)--O -0.367999 0.693084 8 (B2)--O -0.309732 0.798333 9 (A2)--V -0.036582 0.833758 10 (B2)--V 0.079686 1.345627 11 (A1)--V 0.100805 0.701703 12 (A1)--V 0.160538 0.626115 13 (B1)--V 0.173881 0.627756 14 (B2)--V 0.230439 0.826036 15 (A1)--V 0.246637 1.004343 16 (B2)--V 0.282951 1.017930 17 (A1)--V 0.338383 1.076617 18 (A1)--V 0.383515 1.220892 19 (B2)--V 0.388847 1.363636 20 (B1)--V 0.408423 1.486199 21 (A2)--V 0.449588 1.503750 22 (B2)--V 0.538455 1.321060 23 (A1)--V 0.629508 1.376181 24 (B2)--V 0.756706 1.459264 25 (A1)--V 0.814780 1.827571 26 (B1)--V 0.814939 1.888272 27 (B2)--V 0.902537 2.186516 28 (A1)--V 0.933029 2.167346 29 (B2)--V 0.976645 2.273508 30 (B1)--V 1.067603 1.934637 31 (A1)--V 1.085202 2.385386 32 (A2)--V 1.203125 2.059030 33 (A1)--V 1.266245 2.323460 34 (A2)--V 1.415408 2.368137 35 (B2)--V 1.544828 2.577664 36 (A1)--V 1.586640 2.831225 37 (B2)--V 1.741241 2.766582 38 (A1)--V 1.833614 3.007529 39 (B1)--V 1.900116 3.009528 40 (B2)--V 1.952468 2.975106 41 (B1)--V 2.012575 2.937096 42 (A1)--V 2.076976 2.872968 43 (B2)--V 2.289556 3.234028 44 (A2)--V 2.362117 3.162697 45 (A2)--V 2.379865 3.209281 46 (B1)--V 2.414666 3.296135 47 (A1)--V 2.452848 3.346415 48 (B1)--V 2.641766 3.550418 49 (A1)--V 2.696700 3.652094 50 (B2)--V 2.752721 3.623591 51 (B1)--V 2.906264 4.056878 52 (B2)--V 2.969611 4.380594 53 (A1)--V 3.079276 4.253234 54 (A1)--V 3.196648 4.668512 55 (B2)--V 3.269211 4.769331 56 (A1)--V 3.318214 5.609546 57 (A2)--V 3.321257 4.560394 58 (B2)--V 3.369765 5.107768 59 (A1)--V 3.539174 6.947206 60 (B2)--V 3.686104 7.174569 Total kinetic energy from orbitals= 5.297607340446D+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: Title Card Required 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) 1.99907 -6.68496 2 B 1 S Val( 2S) 0.79386 0.00009 3 B 1 S Ryd( 3S) 0.00222 0.71429 4 B 1 S Ryd( 4S) 0.00001 3.39173 5 B 1 px Val( 2p) 0.48552 0.01675 6 B 1 px Ryd( 3p) 0.00028 0.40021 7 B 1 py Val( 2p) 0.74195 0.11068 8 B 1 py Ryd( 3p) 0.00135 0.40752 9 B 1 pz Val( 2p) 1.03086 0.02003 10 B 1 pz Ryd( 3p) 0.00132 0.46752 11 B 1 dxy Ryd( 3d) 0.00147 1.95803 12 B 1 dxz Ryd( 3d) 0.00001 1.44355 13 B 1 dyz Ryd( 3d) 0.00074 2.01792 14 B 1 dx2y2 Ryd( 3d) 0.00064 1.79763 15 B 1 dz2 Ryd( 3d) 0.00090 2.01839 16 H 2 S Val( 1S) 0.98131 0.01389 17 H 2 S Ryd( 2S) 0.00028 0.76079 18 H 2 px Ryd( 2p) 0.00001 2.22971 19 H 2 py Ryd( 2p) 0.00007 2.42823 20 H 2 pz Ryd( 2p) 0.00027 2.85815 21 H 3 S Val( 1S) 0.98509 0.05007 22 H 3 S Ryd( 2S) 0.00252 0.69680 23 H 3 px Ryd( 2p) 0.00085 2.75669 24 H 3 py Ryd( 2p) 0.00002 2.97519 25 H 3 pz Ryd( 2p) 0.00025 2.27434 26 H 4 S Val( 1S) 0.96846 0.01220 27 H 4 S Ryd( 2S) 0.00027 0.74631 28 H 4 px Ryd( 2p) 0.00000 2.22480 29 H 4 py Ryd( 2p) 0.00029 2.69545 30 H 4 pz Ryd( 2p) 0.00010 2.51722 31 B 5 S Cor( 1S) 1.99907 -6.68496 32 B 5 S Val( 2S) 0.79386 0.00009 33 B 5 S Ryd( 3S) 0.00222 0.71429 34 B 5 S Ryd( 4S) 0.00001 3.39173 35 B 5 px Val( 2p) 0.48552 0.01675 36 B 5 px Ryd( 3p) 0.00028 0.40021 37 B 5 py Val( 2p) 0.74195 0.11068 38 B 5 py Ryd( 3p) 0.00135 0.40752 39 B 5 pz Val( 2p) 1.03086 0.02003 40 B 5 pz Ryd( 3p) 0.00132 0.46752 41 B 5 dxy Ryd( 3d) 0.00147 1.95803 42 B 5 dxz Ryd( 3d) 0.00001 1.44355 43 B 5 dyz Ryd( 3d) 0.00074 2.01792 44 B 5 dx2y2 Ryd( 3d) 0.00064 1.79763 45 B 5 dz2 Ryd( 3d) 0.00090 2.01839 46 H 6 S Val( 1S) 0.98131 0.01389 47 H 6 S Ryd( 2S) 0.00028 0.76079 48 H 6 px Ryd( 2p) 0.00001 2.22971 49 H 6 py Ryd( 2p) 0.00007 2.42823 50 H 6 pz Ryd( 2p) 0.00027 2.85815 51 H 7 S Val( 1S) 0.96846 0.01220 52 H 7 S Ryd( 2S) 0.00027 0.74631 53 H 7 px Ryd( 2p) 0.00000 2.22480 54 H 7 py Ryd( 2p) 0.00029 2.69545 55 H 7 pz Ryd( 2p) 0.00010 2.51722 56 H 8 S Val( 1S) 0.98509 0.05007 57 H 8 S Ryd( 2S) 0.00252 0.69680 58 H 8 px Ryd( 2p) 0.00085 2.75669 59 H 8 py Ryd( 2p) 0.00002 2.97519 60 H 8 pz Ryd( 2p) 0.00025 2.27434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.06021 1.99907 3.05218 0.00896 5.06021 H 2 0.01806 0.00000 0.98131 0.00063 0.98194 H 3 0.01126 0.00000 0.98509 0.00364 0.98874 H 4 0.03088 0.00000 0.96846 0.00066 0.96912 B 5 -0.06021 1.99907 3.05218 0.00896 5.06021 H 6 0.01806 0.00000 0.98131 0.00063 0.98194 H 7 0.03088 0.00000 0.96846 0.00066 0.96912 H 8 0.01126 0.00000 0.98509 0.00364 0.98874 ======================================================================= * Total * 0.00000 3.99814 11.97409 0.02778 16.00000 Natural Population -------------------------------------------------------- Core 3.99814 ( 99.9534% of 4) Valence 11.97409 ( 99.7840% of 12) Natural Minimal Basis 15.97222 ( 99.8264% of 16) Natural Rydberg Basis 0.02778 ( 0.1736% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.79)2p( 2.26) H 2 1S( 0.98) H 3 1S( 0.99) H 4 1S( 0.97) B 5 [core]2S( 0.79)2p( 2.26) H 6 1S( 0.98) H 7 1S( 0.97) H 8 1S( 0.99) 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 13.92912 2.07088 2 4 0 2 2 4 0.55 2(2) 1.90 13.92912 2.07088 2 4 0 2 2 4 0.55 3(1) 1.80 13.92912 2.07088 2 4 0 2 2 4 0.55 4(2) 1.80 13.92912 2.07088 2 4 0 2 2 4 0.55 5(1) 1.70 13.92912 2.07088 2 4 0 2 2 4 0.55 6(2) 1.70 13.92912 2.07088 2 4 0 2 2 4 0.55 7(1) 1.60 13.92912 2.07088 2 4 0 2 2 4 0.55 8(2) 1.60 13.92912 2.07088 2 4 0 2 2 4 0.55 9(1) 1.50 13.92912 2.07088 2 4 0 2 2 4 0.55 10(2) 1.50 13.92912 2.07088 2 4 0 2 2 4 0.55 11(1) 1.90 13.92912 2.07088 2 4 0 2 2 4 0.55 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99812 ( 99.953% of 4) Valence Lewis 9.93099 ( 82.758% of 12) ================== ============================ Total Lewis 13.92912 ( 87.057% of 16) ----------------------------------------------------- Valence non-Lewis 2.06077 ( 12.880% of 16) Rydberg non-Lewis 0.01011 ( 0.063% of 16) ================== ============================ Total non-Lewis 2.07088 ( 12.943% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98939) BD ( 1) B 1 - H 2 ( 50.78%) 0.7126* B 1 s( 28.56%)p 2.50( 71.40%)d 0.00( 0.05%) -0.0004 0.5340 0.0194 -0.0001 0.0000 0.0000 0.2600 0.0150 0.8036 -0.0185 0.0000 0.0000 0.0051 -0.0004 0.0212 ( 49.22%) 0.7016* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0000 -0.0080 -0.0164 2. (1.99029) BD ( 1) B 1 - H 4 ( 51.55%) 0.7180* B 1 s( 33.22%)p 2.01( 66.74%)d 0.00( 0.04%) -0.0006 0.5762 0.0120 0.0004 0.0000 0.0000 0.5834 0.0013 -0.5715 0.0234 0.0000 0.0000 -0.0174 -0.0083 0.0049 ( 48.45%) 0.6961* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0000 -0.0169 0.0092 3. (1.98939) BD ( 1) B 5 - H 6 ( 50.78%) 0.7126* B 5 s( 28.56%)p 2.50( 71.40%)d 0.00( 0.05%) -0.0004 0.5340 0.0194 -0.0001 0.0000 0.0000 -0.2600 -0.0150 0.8036 -0.0185 0.0000 0.0000 -0.0051 -0.0004 0.0212 ( 49.22%) 0.7016* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0007 0.0000 0.0080 -0.0164 4. (1.99029) BD ( 1) B 5 - H 7 ( 51.55%) 0.7180* B 5 s( 33.22%)p 2.01( 66.74%)d 0.00( 0.04%) -0.0006 0.5762 0.0120 0.0004 0.0000 0.0000 -0.5834 -0.0013 -0.5715 0.0234 0.0000 0.0000 0.0174 -0.0083 0.0049 ( 48.45%) 0.6961* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0000 0.0169 0.0092 5. (1.99906) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99906) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.52964) LP*( 1) B 1 s( 38.47%)p 1.59( 61.32%)d 0.01( 0.21%) 0.0000 0.6179 -0.0537 -0.0008 0.0000 0.0000 -0.7658 -0.0279 -0.1607 -0.0128 0.0000 0.0000 0.0166 -0.0329 -0.0275 8. (0.48728) LP*( 2) B 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0241 0.0000 0.0000 0.0000 0.0000 -0.0548 -0.0050 0.0000 0.0000 0.0000 9. (0.98582) LP ( 1) H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 -0.0264 0.0000 0.0065 10. (0.52964) LP*( 1) B 5 s( 38.47%)p 1.59( 61.32%)d 0.01( 0.21%) 0.0000 0.6179 -0.0537 -0.0008 0.0000 0.0000 0.7658 0.0279 -0.1607 -0.0128 0.0000 0.0000 -0.0166 -0.0329 -0.0275 11. (0.48728) LP*( 2) B 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.9982 0.0241 0.0000 0.0000 0.0000 0.0000 0.0548 -0.0050 0.0000 0.0000 0.0000 12. (0.98582) LP ( 1) H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0264 0.0000 0.0065 13. (0.00086) RY*( 1) B 1 s( 16.52%)p 4.94( 81.60%)d 0.11( 1.89%) 0.0000 0.0121 0.3941 -0.0985 0.0000 0.0000 -0.0419 0.8689 -0.0295 -0.2417 0.0000 0.0000 0.0262 -0.0340 0.1304 14. (0.00066) RY*( 2) B 1 s( 2.51%)p22.01( 55.19%)d16.87( 42.30%) 0.0000 -0.0047 0.1550 0.0322 0.0000 0.0000 0.0245 -0.2840 -0.0245 -0.6856 0.0000 0.0000 0.6484 0.0010 0.0504 15. (0.00000) RY*( 3) B 1 s( 99.04%)p 0.01( 0.91%)d 0.00( 0.04%) 16. (0.00000) RY*( 4) B 1 s( 71.32%)p 0.20( 14.07%)d 0.20( 14.61%) 17. (0.00001) RY*( 5) B 1 s( 0.08%)p 1.85( 0.15%)d99.99( 99.77%) 18. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 19. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8) B 1 s( 10.24%)p 4.56( 46.68%)d 4.21( 43.08%) 21. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*(10) B 1 s( 0.06%)p31.58( 1.93%)d99.99( 98.01%) 23. (0.00028) RY*( 1) H 2 s( 98.04%)p 0.02( 1.96%) 0.0001 0.9901 0.0000 -0.0997 0.0983 24. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 3) H 2 s( 1.01%)p98.06( 98.99%) 26. (0.00000) RY*( 4) H 2 s( 0.98%)p99.99( 99.02%) 27. (0.00269) RY*( 1) H 3 s( 93.30%)p 0.07( 6.70%) -0.0058 0.9659 -0.2415 0.0000 -0.0934 28. (0.00020) RY*( 2) H 3 s( 1.79%)p54.72( 98.21%) -0.0022 0.1340 0.1574 0.0000 0.9784 29. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*( 4) H 3 s( 4.98%)p19.07( 95.02%) 31. (0.00027) RY*( 1) H 4 s( 99.73%)p 0.00( 0.27%) 0.0000 0.9987 0.0000 0.0138 -0.0499 32. (0.00002) RY*( 2) H 4 s( 0.05%)p99.99( 99.95%) 33. (0.00000) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 35. (0.00086) RY*( 1) B 5 s( 16.52%)p 4.94( 81.60%)d 0.11( 1.89%) 0.0000 0.0121 0.3941 -0.0985 0.0000 0.0000 0.0419 -0.8689 -0.0295 -0.2417 0.0000 0.0000 -0.0262 -0.0340 0.1304 36. (0.00066) RY*( 2) B 5 s( 2.51%)p22.01( 55.19%)d16.87( 42.30%) 0.0000 -0.0047 0.1550 0.0322 0.0000 0.0000 -0.0245 0.2840 -0.0245 -0.6856 0.0000 0.0000 -0.6484 0.0010 0.0504 37. (0.00000) RY*( 3) B 5 s( 99.04%)p 0.01( 0.91%)d 0.00( 0.04%) 38. (0.00000) RY*( 4) B 5 s( 71.32%)p 0.20( 14.07%)d 0.20( 14.61%) 39. (0.00001) RY*( 5) B 5 s( 0.08%)p 1.85( 0.15%)d99.99( 99.77%) 40. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 41. (0.00000) RY*( 7) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 8) B 5 s( 10.24%)p 4.56( 46.68%)d 4.21( 43.08%) 43. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00(100.00%) 44. (0.00000) RY*(10) B 5 s( 0.06%)p31.58( 1.93%)d99.99( 98.01%) 45. (0.00028) RY*( 1) H 6 s( 98.04%)p 0.02( 1.96%) 0.0001 0.9901 0.0000 0.0997 0.0983 46. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 3) H 6 s( 1.01%)p98.06( 98.99%) 48. (0.00000) RY*( 4) H 6 s( 0.98%)p99.99( 99.02%) 49. (0.00027) RY*( 1) H 7 s( 99.73%)p 0.00( 0.27%) 0.0000 0.9987 0.0000 -0.0138 -0.0499 50. (0.00002) RY*( 2) H 7 s( 0.05%)p99.99( 99.95%) 51. (0.00000) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 52. (0.00001) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 53. (0.00269) RY*( 1) H 8 s( 93.30%)p 0.07( 6.70%) -0.0058 0.9659 0.2415 0.0000 -0.0934 54. (0.00020) RY*( 2) H 8 s( 1.79%)p54.72( 98.21%) -0.0022 0.1340 -0.1574 0.0000 0.9784 55. (0.00002) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 56. (0.00000) RY*( 4) H 8 s( 4.98%)p19.07( 95.02%) 57. (0.00477) BD*( 1) B 1 - H 2 ( 49.22%) 0.7016* B 1 s( 28.56%)p 2.50( 71.40%)d 0.00( 0.05%) 0.0004 -0.5340 -0.0194 0.0001 0.0000 0.0000 -0.2600 -0.0150 -0.8036 0.0185 0.0000 0.0000 -0.0051 0.0004 -0.0212 ( 50.78%) -0.7126* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 0.0000 0.0080 0.0164 58. (0.00870) BD*( 1) B 1 - H 4 ( 48.45%) 0.6961* B 1 s( 33.22%)p 2.01( 66.74%)d 0.00( 0.04%) 0.0006 -0.5762 -0.0120 -0.0004 0.0000 0.0000 -0.5834 -0.0013 0.5715 -0.0234 0.0000 0.0000 0.0174 0.0083 -0.0049 ( 51.55%) -0.7180* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0000 0.0169 -0.0092 59. (0.00477) BD*( 1) B 5 - H 6 ( 49.22%) 0.7016* B 5 s( 28.56%)p 2.50( 71.40%)d 0.00( 0.05%) 0.0004 -0.5340 -0.0194 0.0001 0.0000 0.0000 0.2600 0.0150 -0.8036 0.0185 0.0000 0.0000 0.0051 0.0004 -0.0212 ( 50.78%) -0.7126* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0007 0.0000 -0.0080 0.0164 60. (0.00870) BD*( 1) B 5 - H 7 ( 48.45%) 0.6961* B 5 s( 33.22%)p 2.01( 66.74%)d 0.00( 0.04%) 0.0006 -0.5762 -0.0120 -0.0004 0.0000 0.0000 0.5834 0.0013 0.5715 -0.0234 0.0000 0.0000 -0.0174 0.0083 -0.0049 ( 51.55%) -0.7180* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 0.0000 -0.0169 -0.0092 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 2 21.4 90.0 19.3 90.0 2.1 -- -- -- 2. BD ( 1) B 1 - H 4 125.8 90.0 133.1 90.0 7.3 -- -- -- 3. BD ( 1) B 5 - H 6 21.4 270.0 19.3 270.0 2.1 -- -- -- 4. BD ( 1) B 5 - H 7 125.8 270.0 133.1 270.0 7.3 -- -- -- 7. LP*( 1) B 1 -- -- 102.3 270.0 -- -- -- -- 8. LP*( 2) B 1 -- -- 90.0 0.0 -- -- -- -- 10. LP*( 1) B 5 -- -- 102.3 90.0 -- -- -- -- 11. LP*( 2) B 5 -- -- 90.0 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 2 / 7. LP*( 1) B 1 2.44 0.55 0.038 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 1.04 0.56 0.025 5. CR ( 1) B 1 / 7. LP*( 1) B 1 9.43 6.82 0.264 5. CR ( 1) B 1 / 31. RY*( 1) H 4 0.57 7.43 0.058 7. LP*( 1) B 1 / 13. RY*( 1) B 1 12.72 0.48 0.135 7. LP*( 1) B 1 / 14. RY*( 2) B 1 1.96 0.97 0.076 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.45 3.20 0.118 7. LP*( 1) B 1 / 16. RY*( 4) B 1 1.04 0.69 0.047 7. LP*( 1) B 1 / 17. RY*( 5) B 1 0.64 1.66 0.057 7. LP*( 1) B 1 / 22. RY*( 10) B 1 3.04 1.83 0.129 7. LP*( 1) B 1 / 31. RY*( 1) H 4 0.73 0.61 0.037 7. LP*( 1) B 1 / 58. BD*( 1) B 1 - H 4 1.81 0.32 0.042 8. LP*( 2) B 1 / 18. RY*( 6) B 1 4.80 1.91 0.173 8. LP*( 2) B 1 / 21. RY*( 9) B 1 15.20 0.36 0.133 from unit 1 to unit 2 1. BD ( 1) B 1 - H 2 / 9. LP ( 1) H 3 2.78 0.47 0.045 1. BD ( 1) B 1 - H 2 / 27. RY*( 1) H 3 0.15 1.26 0.012 2. BD ( 1) B 1 - H 4 / 9. LP ( 1) H 3 4.47 0.49 0.058 5. CR ( 1) B 1 / 9. LP ( 1) H 3 6.29 6.74 0.258 5. CR ( 1) B 1 / 27. RY*( 1) H 3 0.56 7.53 0.058 7. LP*( 1) B 1 / 27. RY*( 1) H 3 14.36 0.71 0.175 7. LP*( 1) B 1 / 29. RY*( 3) H 3 0.49 2.84 0.065 7. LP*( 1) B 1 / 30. RY*( 4) H 3 0.58 2.53 0.066 8. LP*( 2) B 1 / 9. LP ( 1) H 3 2826.64 0.02 0.237 8. LP*( 2) B 1 / 27. RY*( 1) H 3 3.54 0.81 0.096 8. LP*( 2) B 1 / 28. RY*( 2) H 3 0.13 2.19 0.031 8. LP*( 2) B 1 / 29. RY*( 3) H 3 0.41 2.94 0.063 from unit 1 to unit 3 1. BD ( 1) B 1 - H 2 / 10. LP*( 1) B 5 1.25 0.55 0.027 1. BD ( 1) B 1 - H 2 / 35. RY*( 1) B 5 0.10 1.02 0.009 1. BD ( 1) B 1 - H 2 / 36. RY*( 2) B 5 0.26 1.52 0.018 1. BD ( 1) B 1 - H 2 / 49. RY*( 1) H 7 0.12 1.16 0.010 1. BD ( 1) B 1 - H 2 / 59. BD*( 1) B 5 - H 6 0.73 0.87 0.022 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) B 5 - H 7 3.07 0.87 0.046 2. BD ( 1) B 1 - H 4 / 10. LP*( 1) B 5 0.35 0.56 0.015 2. BD ( 1) B 1 - H 4 / 35. RY*( 1) B 5 1.05 1.04 0.030 2. BD ( 1) B 1 - H 4 / 59. BD*( 1) B 5 - H 6 0.44 0.88 0.018 5. CR ( 1) B 1 / 10. LP*( 1) B 5 3.65 6.82 0.164 5. CR ( 1) B 1 / 35. RY*( 1) B 5 0.75 7.29 0.066 5. CR ( 1) B 1 / 60. BD*( 1) B 5 - H 7 0.75 7.14 0.065 7. LP*( 1) B 1 / 35. RY*( 1) B 5 0.09 0.48 0.011 7. LP*( 1) B 1 / 36. RY*( 2) B 5 0.33 0.97 0.031 7. LP*( 1) B 1 / 38. RY*( 4) B 5 0.36 0.69 0.027 7. LP*( 1) B 1 / 39. RY*( 5) B 5 0.19 1.66 0.030 7. LP*( 1) B 1 / 42. RY*( 8) B 5 0.45 1.03 0.037 7. LP*( 1) B 1 / 44. RY*( 10) B 5 0.50 1.83 0.053 7. LP*( 1) B 1 / 49. RY*( 1) H 7 0.26 0.61 0.022 7. LP*( 1) B 1 / 59. BD*( 1) B 5 - H 6 0.58 0.32 0.023 7. LP*( 1) B 1 / 60. BD*( 1) B 5 - H 7 14.45 0.32 0.118 8. LP*( 2) B 1 / 40. RY*( 6) B 5 0.89 1.91 0.074 8. LP*( 2) B 1 / 41. RY*( 7) B 5 0.08 1.41 0.019 8. LP*( 2) B 1 / 43. RY*( 9) B 5 0.25 0.36 0.017 from unit 1 to unit 4 1. BD ( 1) B 1 - H 2 / 12. LP ( 1) H 8 2.78 0.47 0.045 1. BD ( 1) B 1 - H 2 / 53. RY*( 1) H 8 0.15 1.26 0.012 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 8 4.47 0.49 0.058 5. CR ( 1) B 1 / 12. LP ( 1) H 8 6.29 6.74 0.258 5. CR ( 1) B 1 / 53. RY*( 1) H 8 0.56 7.53 0.058 7. LP*( 1) B 1 / 53. RY*( 1) H 8 14.36 0.71 0.175 7. LP*( 1) B 1 / 55. RY*( 3) H 8 0.49 2.84 0.065 7. LP*( 1) B 1 / 56. RY*( 4) H 8 0.58 2.53 0.066 8. LP*( 2) B 1 / 12. LP ( 1) H 8 2826.64 0.02 0.237 8. LP*( 2) B 1 / 53. RY*( 1) H 8 3.54 0.81 0.096 8. LP*( 2) B 1 / 54. RY*( 2) H 8 0.13 2.19 0.031 8. LP*( 2) B 1 / 55. RY*( 3) H 8 0.41 2.94 0.063 from unit 2 to unit 1 9. LP ( 1) H 3 / 7. LP*( 1) B 1 1950.84 0.08 0.400 9. LP ( 1) H 3 / 13. RY*( 1) B 1 3.55 0.55 0.056 9. LP ( 1) H 3 / 14. RY*( 2) B 1 1.69 1.05 0.053 9. LP ( 1) H 3 / 15. RY*( 3) B 1 1.02 3.27 0.074 9. LP ( 1) H 3 / 18. RY*( 6) B 1 5.24 1.89 0.127 9. LP ( 1) H 3 / 19. RY*( 7) B 1 0.22 1.39 0.022 9. LP ( 1) H 3 / 20. RY*( 8) B 1 0.20 1.11 0.019 9. LP ( 1) H 3 / 21. RY*( 9) B 1 10.22 0.34 0.075 9. LP ( 1) H 3 / 22. RY*( 10) B 1 2.73 1.91 0.092 within unit 2 9. LP ( 1) H 3 / 27. RY*( 1) H 3 60.89 0.79 0.278 9. LP ( 1) H 3 / 28. RY*( 2) H 3 0.53 2.17 0.043 9. LP ( 1) H 3 / 30. RY*( 4) H 3 0.81 2.60 0.058 from unit 2 to unit 3 9. LP ( 1) H 3 / 10. LP*( 1) B 5 1950.84 0.08 0.400 9. LP ( 1) H 3 / 35. RY*( 1) B 5 3.55 0.55 0.056 9. LP ( 1) H 3 / 36. RY*( 2) B 5 1.69 1.05 0.053 9. LP ( 1) H 3 / 37. RY*( 3) B 5 1.02 3.27 0.074 9. LP ( 1) H 3 / 40. RY*( 6) B 5 5.24 1.89 0.127 9. LP ( 1) H 3 / 41. RY*( 7) B 5 0.22 1.39 0.022 9. LP ( 1) H 3 / 42. RY*( 8) B 5 0.20 1.11 0.019 9. LP ( 1) H 3 / 43. RY*( 9) B 5 10.22 0.34 0.075 9. LP ( 1) H 3 / 44. RY*( 10) B 5 2.73 1.91 0.092 from unit 2 to unit 4 9. LP ( 1) H 3 / 53. RY*( 1) H 8 1.53 0.79 0.044 9. LP ( 1) H 3 / 56. RY*( 4) H 8 0.80 2.60 0.058 from unit 3 to unit 1 3. BD ( 1) B 5 - H 6 / 7. LP*( 1) B 1 1.25 0.55 0.027 3. BD ( 1) B 5 - H 6 / 13. RY*( 1) B 1 0.10 1.02 0.009 3. BD ( 1) B 5 - H 6 / 14. RY*( 2) B 1 0.26 1.52 0.018 3. BD ( 1) B 5 - H 6 / 31. RY*( 1) H 4 0.12 1.16 0.010 3. BD ( 1) B 5 - H 6 / 57. BD*( 1) B 1 - H 2 0.73 0.87 0.022 3. BD ( 1) B 5 - H 6 / 58. BD*( 1) B 1 - H 4 3.07 0.87 0.046 4. BD ( 1) B 5 - H 7 / 7. LP*( 1) B 1 0.35 0.56 0.015 4. BD ( 1) B 5 - H 7 / 13. RY*( 1) B 1 1.05 1.04 0.030 4. BD ( 1) B 5 - H 7 / 57. BD*( 1) B 1 - H 2 0.44 0.88 0.018 6. CR ( 1) B 5 / 7. LP*( 1) B 1 3.65 6.82 0.164 6. CR ( 1) B 5 / 13. RY*( 1) B 1 0.75 7.29 0.066 6. CR ( 1) B 5 / 58. BD*( 1) B 1 - H 4 0.75 7.14 0.065 10. LP*( 1) B 5 / 13. RY*( 1) B 1 0.09 0.48 0.011 10. LP*( 1) B 5 / 14. RY*( 2) B 1 0.33 0.97 0.031 10. LP*( 1) B 5 / 16. RY*( 4) B 1 0.36 0.69 0.027 10. LP*( 1) B 5 / 17. RY*( 5) B 1 0.19 1.66 0.030 10. LP*( 1) B 5 / 20. RY*( 8) B 1 0.45 1.03 0.037 10. LP*( 1) B 5 / 22. RY*( 10) B 1 0.50 1.83 0.053 10. LP*( 1) B 5 / 31. RY*( 1) H 4 0.26 0.61 0.022 10. LP*( 1) B 5 / 57. BD*( 1) B 1 - H 2 0.58 0.32 0.023 10. LP*( 1) B 5 / 58. BD*( 1) B 1 - H 4 14.45 0.32 0.118 11. LP*( 2) B 5 / 18. RY*( 6) B 1 0.89 1.91 0.074 11. LP*( 2) B 5 / 19. RY*( 7) B 1 0.08 1.41 0.019 11. LP*( 2) B 5 / 21. RY*( 9) B 1 0.25 0.36 0.017 from unit 3 to unit 2 3. BD ( 1) B 5 - H 6 / 9. LP ( 1) H 3 2.78 0.47 0.045 3. BD ( 1) B 5 - H 6 / 27. RY*( 1) H 3 0.15 1.26 0.012 4. BD ( 1) B 5 - H 7 / 9. LP ( 1) H 3 4.47 0.49 0.058 6. CR ( 1) B 5 / 9. LP ( 1) H 3 6.29 6.74 0.258 6. CR ( 1) B 5 / 27. RY*( 1) H 3 0.56 7.53 0.058 10. LP*( 1) B 5 / 27. RY*( 1) H 3 14.36 0.71 0.175 10. LP*( 1) B 5 / 29. RY*( 3) H 3 0.49 2.84 0.065 10. LP*( 1) B 5 / 30. RY*( 4) H 3 0.58 2.53 0.066 11. LP*( 2) B 5 / 9. LP ( 1) H 3 2826.64 0.02 0.237 11. LP*( 2) B 5 / 27. RY*( 1) H 3 3.54 0.81 0.096 11. LP*( 2) B 5 / 28. RY*( 2) H 3 0.13 2.19 0.031 11. LP*( 2) B 5 / 29. RY*( 3) H 3 0.41 2.94 0.063 within unit 3 3. BD ( 1) B 5 - H 6 / 10. LP*( 1) B 5 2.44 0.55 0.038 4. BD ( 1) B 5 - H 7 / 10. LP*( 1) B 5 1.04 0.56 0.025 6. CR ( 1) B 5 / 10. LP*( 1) B 5 9.43 6.82 0.264 6. CR ( 1) B 5 / 49. RY*( 1) H 7 0.57 7.43 0.058 10. LP*( 1) B 5 / 35. RY*( 1) B 5 12.72 0.48 0.135 10. LP*( 1) B 5 / 36. RY*( 2) B 5 1.96 0.97 0.076 10. LP*( 1) B 5 / 37. RY*( 3) B 5 1.45 3.20 0.118 10. LP*( 1) B 5 / 38. RY*( 4) B 5 1.04 0.69 0.047 10. LP*( 1) B 5 / 39. RY*( 5) B 5 0.64 1.66 0.057 10. LP*( 1) B 5 / 44. RY*( 10) B 5 3.04 1.83 0.129 10. LP*( 1) B 5 / 49. RY*( 1) H 7 0.73 0.61 0.037 10. LP*( 1) B 5 / 60. BD*( 1) B 5 - H 7 1.81 0.32 0.042 11. LP*( 2) B 5 / 40. RY*( 6) B 5 4.80 1.91 0.173 11. LP*( 2) B 5 / 43. RY*( 9) B 5 15.20 0.36 0.133 from unit 3 to unit 4 3. BD ( 1) B 5 - H 6 / 12. LP ( 1) H 8 2.78 0.47 0.045 3. BD ( 1) B 5 - H 6 / 53. RY*( 1) H 8 0.15 1.26 0.012 4. BD ( 1) B 5 - H 7 / 12. LP ( 1) H 8 4.47 0.49 0.058 6. CR ( 1) B 5 / 12. LP ( 1) H 8 6.29 6.74 0.258 6. CR ( 1) B 5 / 53. RY*( 1) H 8 0.56 7.53 0.058 10. LP*( 1) B 5 / 53. RY*( 1) H 8 14.36 0.71 0.175 10. LP*( 1) B 5 / 55. RY*( 3) H 8 0.49 2.84 0.065 10. LP*( 1) B 5 / 56. RY*( 4) H 8 0.58 2.53 0.066 11. LP*( 2) B 5 / 12. LP ( 1) H 8 2826.64 0.02 0.237 11. LP*( 2) B 5 / 53. RY*( 1) H 8 3.54 0.81 0.096 11. LP*( 2) B 5 / 54. RY*( 2) H 8 0.13 2.19 0.031 11. LP*( 2) B 5 / 55. RY*( 3) H 8 0.41 2.94 0.063 from unit 4 to unit 1 12. LP ( 1) H 8 / 7. LP*( 1) B 1 1950.84 0.08 0.400 12. LP ( 1) H 8 / 13. RY*( 1) B 1 3.55 0.55 0.056 12. LP ( 1) H 8 / 14. RY*( 2) B 1 1.69 1.05 0.053 12. LP ( 1) H 8 / 15. RY*( 3) B 1 1.02 3.27 0.074 12. LP ( 1) H 8 / 18. RY*( 6) B 1 5.24 1.89 0.127 12. LP ( 1) H 8 / 19. RY*( 7) B 1 0.22 1.39 0.022 12. LP ( 1) H 8 / 20. RY*( 8) B 1 0.20 1.11 0.019 12. LP ( 1) H 8 / 21. RY*( 9) B 1 10.22 0.34 0.075 12. LP ( 1) H 8 / 22. RY*( 10) B 1 2.73 1.91 0.092 from unit 4 to unit 2 12. LP ( 1) H 8 / 27. RY*( 1) H 3 1.53 0.79 0.044 12. LP ( 1) H 8 / 30. RY*( 4) H 3 0.80 2.60 0.058 from unit 4 to unit 3 12. LP ( 1) H 8 / 10. LP*( 1) B 5 1950.84 0.08 0.400 12. LP ( 1) H 8 / 35. RY*( 1) B 5 3.55 0.55 0.056 12. LP ( 1) H 8 / 36. RY*( 2) B 5 1.69 1.05 0.053 12. LP ( 1) H 8 / 37. RY*( 3) B 5 1.02 3.27 0.074 12. LP ( 1) H 8 / 40. RY*( 6) B 5 5.24 1.89 0.127 12. LP ( 1) H 8 / 41. RY*( 7) B 5 0.22 1.39 0.022 12. LP ( 1) H 8 / 42. RY*( 8) B 5 0.20 1.11 0.019 12. LP ( 1) H 8 / 43. RY*( 9) B 5 10.22 0.34 0.075 12. LP ( 1) H 8 / 44. RY*( 10) B 5 2.73 1.91 0.092 within unit 4 12. LP ( 1) H 8 / 53. RY*( 1) H 8 60.89 0.79 0.278 12. LP ( 1) H 8 / 54. RY*( 2) H 8 0.53 2.17 0.043 12. LP ( 1) H 8 / 56. RY*( 4) H 8 0.81 2.60 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2B) 1. BD ( 1) B 1 - H 2 1.98939 -0.41397 9(r),12(r),7(g),60(r),10(r) 59(r),36(r),27(r),53(r) 49(r),35(r) 2. BD ( 1) B 1 - H 4 1.99029 -0.43245 9(r),12(r),7(g),35(r),10(r) 59(r) 5. CR ( 1) B 1 1.99906 -6.68546 7(g),9(r),12(r),10(r),35(r) 60(r),31(v),27(r),53(r) 7. LP*( 1) B 1 0.52964 0.13235 10(r),9(r),12(r),27(r),53(r) 60(r),13(g),22(g),14(g) 58(g),15(g),16(g),31(v) 17(g),30(r),56(r),59(r) 44(r),29(r),55(r),42(r) 38(r),36(r),49(r),39(r) 35(r) 8. LP*( 2) B 1 0.48728 0.03622 11(r),9(r),12(r),21(g),18(g) 27(r),53(r),40(r),29(r) 55(r),43(r),28(r),54(r) 41(r) 13. RY*( 1) B 1 0.00086 0.60831 14. RY*( 2) B 1 0.00066 1.10335 15. RY*( 3) B 1 0.00000 3.32781 16. RY*( 4) B 1 0.00000 0.82637 17. RY*( 5) B 1 0.00001 1.78974 18. RY*( 6) B 1 0.00000 1.94488 19. RY*( 7) B 1 0.00000 1.44337 20. RY*( 8) B 1 0.00000 1.16317 21. RY*( 9) B 1 0.00000 0.39408 22. RY*( 10) B 1 0.00000 1.96634 23. RY*( 1) H 2 0.00028 0.78408 24. RY*( 2) H 2 0.00001 2.22971 25. RY*( 3) H 2 0.00001 2.40458 26. RY*( 4) H 2 0.00000 2.85576 31. RY*( 1) H 4 0.00027 0.74429 32. RY*( 2) H 4 0.00002 2.69449 33. RY*( 3) H 4 0.00000 2.22480 34. RY*( 4) H 4 0.00001 2.51714 57. BD*( 1) B 1 - H 2 0.00477 0.45188 58. BD*( 1) B 1 - H 4 0.00870 0.45532 ------------------------------- Total Lewis 5.97874 ( 85.2733%) Valence non-Lewis 1.03039 ( 14.6962%) Rydberg non-Lewis 0.00214 ( 0.0305%) ------------------------------- Total unit 1 7.01126 (100.0000%) Charge unit 1 -0.01126 Molecular unit 2 (H) 9. LP ( 1) H 3 0.98582 0.05454 12(r),8(r),11(r),7(r),10(r) 27(g),21(r),43(r),18(r) 40(r),13(r),35(r),22(r) 44(r),14(r),36(r),53(r) 15(r),37(r),30(g),56(r) 28(g),19(r),41(r),20(r) 42(r) 27. RY*( 1) H 3 0.00269 0.84195 28. RY*( 2) H 3 0.00020 2.22392 29. RY*( 3) H 3 0.00002 2.97519 30. RY*( 4) H 3 0.00000 2.65748 ------------------------------- Total Lewis 0.98582 ( 99.7049%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00292 ( 0.2951%) ------------------------------- Total unit 2 0.98874 (100.0000%) Charge unit 2 0.01126 Molecular unit 3 (H2B) 3. BD ( 1) B 5 - H 6 1.98939 -0.41397 9(r),12(r),10(g),58(r),7(r) 57(r),14(r),27(r),53(r) 31(r),13(r) 4. BD ( 1) B 5 - H 7 1.99029 -0.43245 9(r),12(r),10(g),13(r),7(r) 57(r) 6. CR ( 1) B 5 1.99906 -6.68546 10(g),9(r),12(r),7(r),13(r) 58(r),49(v),27(r),53(r) 10. LP*( 1) B 5 0.52964 0.13235 7(r),9(r),12(r),27(r),53(r) 58(r),35(g),44(g),36(g) 60(g),37(g),38(g),49(v) 39(g),30(r),56(r),57(r) 22(r),29(r),55(r),20(r) 16(r),14(r),31(r),17(r) 13(r) 11. LP*( 2) B 5 0.48728 0.03622 8(r),9(r),12(r),43(g),40(g) 27(r),53(r),18(r),29(r) 55(r),21(r),28(r),54(r) 19(r) 35. RY*( 1) B 5 0.00086 0.60831 36. RY*( 2) B 5 0.00066 1.10335 37. RY*( 3) B 5 0.00000 3.32781 38. RY*( 4) B 5 0.00000 0.82637 39. RY*( 5) B 5 0.00001 1.78974 40. RY*( 6) B 5 0.00000 1.94488 41. RY*( 7) B 5 0.00000 1.44337 42. RY*( 8) B 5 0.00000 1.16317 43. RY*( 9) B 5 0.00000 0.39408 44. RY*( 10) B 5 0.00000 1.96634 45. RY*( 1) H 6 0.00028 0.78408 46. RY*( 2) H 6 0.00001 2.22971 47. RY*( 3) H 6 0.00001 2.40458 48. RY*( 4) H 6 0.00000 2.85576 49. RY*( 1) H 7 0.00027 0.74429 50. RY*( 2) H 7 0.00002 2.69449 51. RY*( 3) H 7 0.00000 2.22480 52. RY*( 4) H 7 0.00001 2.51714 59. BD*( 1) B 5 - H 6 0.00477 0.45188 60. BD*( 1) B 5 - H 7 0.00870 0.45532 ------------------------------- Total Lewis 5.97874 ( 85.2733%) Valence non-Lewis 1.03039 ( 14.6962%) Rydberg non-Lewis 0.00214 ( 0.0305%) ------------------------------- Total unit 3 7.01126 (100.0000%) Charge unit 3 -0.01126 Molecular unit 4 (H) 12. LP ( 1) H 8 0.98582 0.05454 9(r),8(r),11(r),7(r),10(r) 53(g),21(r),43(r),18(r) 40(r),13(r),35(r),22(r) 44(r),14(r),36(r),27(r) 15(r),37(r),56(g),30(r) 54(g),19(r),41(r),20(r) 42(r) 53. RY*( 1) H 8 0.00269 0.84195 54. RY*( 2) H 8 0.00020 2.22392 55. RY*( 3) H 8 0.00002 2.97519 56. RY*( 4) H 8 0.00000 2.65748 ------------------------------- Total Lewis 0.98582 ( 99.7049%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00292 ( 0.2951%) ------------------------------- Total unit 4 0.98874 (100.0000%) Charge unit 4 0.01126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.039008911 -0.026614712 0.010980840 2 1 0.005251957 0.008773008 -0.012617251 3 1 0.020436374 0.076885791 0.073965818 4 1 -0.027287975 0.009371597 0.002866377 5 5 0.014488062 0.026770349 -0.037736737 6 1 0.013286428 -0.008719075 0.003345490 7 1 -0.018617500 -0.009505149 0.020092719 8 1 -0.046566258 -0.076961810 -0.060897256 ------------------------------------------------------------------- Cartesian Forces: Max 0.076961810 RMS 0.035654651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038452632 RMS 0.020834048 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 --- 0.00390 0.06486 0.06500 0.07042 0.07053 Eigenvalues --- 0.07066 0.09691 0.11264 0.12059 0.19219 Eigenvalues --- 0.23110 0.24691 0.25468 0.26185 0.26185 Eigenvalues --- 0.26185 0.26185 0.26185 RFO step: Lambda=-5.68404729D-02 EMin= 3.89901126D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.04610464 RMS(Int)= 0.00227942 Iteration 2 RMS(Cart)= 0.00268721 RMS(Int)= 0.00048270 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00048269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048269 ClnCor: largest displacement from symmetrization is 2.56D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00509 0.00000 0.01044 0.01044 2.24032 R2 2.22988 0.03845 0.00000 0.07887 0.07887 2.30874 R3 2.22988 0.00407 0.00000 0.00834 0.00834 2.23822 R4 2.22988 0.03845 0.00000 0.07887 0.07887 2.30874 R5 2.22988 0.03845 0.00000 0.07887 0.07887 2.30874 R6 2.22988 0.00509 0.00000 0.01044 0.01044 2.24032 R7 2.22988 0.00407 0.00000 0.00834 0.00834 2.23822 R8 2.22988 0.03845 0.00000 0.07887 0.07887 2.30874 A1 2.00844 -0.01014 0.00000 -0.02596 -0.02566 1.98278 A2 1.82239 0.02409 0.00000 0.07715 0.07678 1.89918 A3 2.00844 -0.01014 0.00000 -0.02596 -0.02566 1.98278 A4 2.14902 -0.02187 0.00000 -0.06717 -0.06642 2.08260 A5 1.30184 0.03541 0.00000 0.09183 0.09237 1.39422 A6 2.14902 -0.02187 0.00000 -0.06717 -0.06642 2.08260 A7 1.79387 -0.03603 0.00000 -0.08691 -0.08743 1.70644 A8 2.00844 -0.01014 0.00000 -0.02596 -0.02566 1.98278 A9 2.14902 -0.02187 0.00000 -0.06717 -0.06642 2.08260 A10 1.30184 0.03541 0.00000 0.09183 0.09237 1.39422 A11 1.82239 0.02409 0.00000 0.07715 0.07678 1.89918 A12 2.00844 -0.01014 0.00000 -0.02596 -0.02566 1.98278 A13 2.14902 -0.02187 0.00000 -0.06717 -0.06642 2.08260 A14 1.79387 -0.03603 0.00000 -0.08691 -0.08743 1.70644 D1 1.63001 0.00323 0.00000 0.03001 0.02948 1.65949 D2 -2.39621 0.00564 0.00000 0.04897 0.04979 -2.34643 D3 -0.30518 -0.00070 0.00000 0.01947 0.01926 -0.28592 D4 -1.63001 -0.00323 0.00000 -0.03001 -0.02948 -1.65949 D5 0.30518 0.00070 0.00000 -0.01947 -0.01926 0.28592 D6 2.39621 -0.00564 0.00000 -0.04897 -0.04979 2.34643 D7 -1.63001 -0.00323 0.00000 -0.03001 -0.02948 -1.65949 D8 2.39621 -0.00564 0.00000 -0.04897 -0.04979 2.34643 D9 0.30518 0.00070 0.00000 -0.01947 -0.01926 0.28592 D10 -0.30518 -0.00070 0.00000 0.01947 0.01926 -0.28592 D11 1.63001 0.00323 0.00000 0.03001 0.02948 1.65949 D12 -2.39621 0.00564 0.00000 0.04897 0.04979 -2.34643 Item Value Threshold Converged? Maximum Force 0.038453 0.000450 NO RMS Force 0.020834 0.000300 NO Maximum Displacement 0.115345 0.001800 NO RMS Displacement 0.047358 0.001200 NO Predicted change in Energy=-2.798261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.140214 0.106594 -0.457415 2 1 0 -3.013753 -0.184957 -0.684471 3 1 0 -4.347207 1.310523 -0.475910 4 1 0 -4.522442 -0.533631 0.462832 5 5 0 -4.731686 1.394304 -1.632539 6 1 0 -3.875704 1.691622 -2.396979 7 1 0 -5.700245 2.030598 -1.877206 8 1 0 -4.835440 0.189470 -1.458628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.185526 0.000000 3 H 1.221734 2.014462 0.000000 4 H 1.184415 1.927179 2.076740 0.000000 5 B 1.840911 2.518768 1.221734 2.855047 0.000000 6 H 2.518768 2.682758 2.014462 3.680834 1.185526 7 H 2.855047 3.680834 2.076740 3.665824 1.184415 8 H 1.221734 2.014462 1.568715 2.076740 1.221734 6 7 8 6 H 0.000000 7 H 1.927179 0.000000 8 H 2.014462 2.076740 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.920455 -0.022426 2 1 0 0.000000 1.341379 1.085859 3 1 0 0.784357 0.000000 -0.196148 4 1 0 0.000000 1.832912 -0.777582 5 5 0 0.000000 -0.920455 -0.022426 6 1 0 0.000000 -1.341379 1.085859 7 1 0 0.000000 -1.832912 -0.777582 8 1 0 -0.784357 0.000000 -0.196148 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6881193 16.6827377 15.4385372 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3206206337 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.73D-03 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=2594577. 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) = -53.2561195391 A.U. after 9 cycles NFock= 9 Conv=0.61D-09 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.025346768 -0.012866136 0.002084514 2 1 0.002084226 0.006431371 -0.008372192 3 1 0.014332958 0.051516044 0.049237483 4 1 -0.020470563 0.008968160 -0.000060418 5 5 0.013475532 0.012979081 -0.021501042 6 1 0.007978899 -0.006402094 0.003339236 7 1 -0.012188404 -0.009063174 0.016394426 8 1 -0.030559416 -0.051563251 -0.041122006 ------------------------------------------------------------------- Cartesian Forces: Max 0.051563251 RMS 0.023648966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027784272 RMS 0.014541812 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= -3.17D-02 DEPred=-2.80D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6998D-01 Trust test= 1.13D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09741721 RMS(Int)= 0.00912085 Iteration 2 RMS(Cart)= 0.01116971 RMS(Int)= 0.00322870 Iteration 3 RMS(Cart)= 0.00004549 RMS(Int)= 0.00322836 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00322836 ClnCor: largest displacement from symmetrization is 1.14D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24032 0.00200 0.02089 0.00000 0.02089 2.26120 R2 2.30874 0.02244 0.15773 0.00000 0.15773 2.46647 R3 2.23822 0.00171 0.01669 0.00000 0.01669 2.25491 R4 2.30874 0.02244 0.15773 0.00000 0.15773 2.46647 R5 2.30874 0.02244 0.15773 0.00000 0.15773 2.46647 R6 2.24032 0.00200 0.02089 0.00000 0.02089 2.26120 R7 2.23822 0.00171 0.01669 0.00000 0.01669 2.25491 R8 2.30874 0.02244 0.15773 0.00000 0.15773 2.46647 A1 1.98278 -0.00686 -0.05132 0.00000 -0.04920 1.93358 A2 1.89918 0.01801 0.15357 0.00000 0.15121 2.05038 A3 1.98278 -0.00686 -0.05132 0.00000 -0.04920 1.93358 A4 2.08260 -0.01686 -0.13285 0.00000 -0.12757 1.95503 A5 1.39422 0.02735 0.18475 0.00000 0.18762 1.58184 A6 2.08260 -0.01686 -0.13285 0.00000 -0.12757 1.95503 A7 1.70644 -0.02778 -0.17487 0.00000 -0.17810 1.52834 A8 1.98278 -0.00686 -0.05132 0.00000 -0.04920 1.93358 A9 2.08260 -0.01686 -0.13285 0.00000 -0.12757 1.95503 A10 1.39422 0.02735 0.18475 0.00000 0.18762 1.58184 A11 1.89918 0.01801 0.15357 0.00000 0.15121 2.05038 A12 1.98278 -0.00686 -0.05132 0.00000 -0.04920 1.93358 A13 2.08260 -0.01686 -0.13285 0.00000 -0.12757 1.95503 A14 1.70644 -0.02778 -0.17487 0.00000 -0.17810 1.52834 D1 1.65949 0.00269 0.05897 0.00000 0.05583 1.71532 D2 -2.34643 0.00535 0.09957 0.00000 0.10509 -2.24134 D3 -0.28592 -0.00089 0.03851 0.00000 0.03654 -0.24938 D4 -1.65949 -0.00269 -0.05897 0.00000 -0.05583 -1.71532 D5 0.28592 0.00089 -0.03851 0.00000 -0.03654 0.24938 D6 2.34643 -0.00535 -0.09957 0.00000 -0.10509 2.24134 D7 -1.65949 -0.00269 -0.05897 0.00000 -0.05583 -1.71532 D8 2.34643 -0.00535 -0.09957 0.00000 -0.10509 2.24134 D9 0.28592 0.00089 -0.03851 0.00000 -0.03654 0.24938 D10 -0.28592 -0.00089 0.03851 0.00000 0.03654 -0.24938 D11 1.65949 0.00269 0.05897 0.00000 0.05583 1.71532 D12 -2.34643 0.00535 0.09957 0.00000 0.10509 -2.24134 Item Value Threshold Converged? Maximum Force 0.027784 0.000450 NO RMS Force 0.014542 0.000300 NO Maximum Displacement 0.244628 0.001800 NO RMS Displacement 0.103113 0.001200 NO Predicted change in Energy=-3.105927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.123665 0.118785 -0.479544 2 1 0 -2.986530 -0.165179 -0.720558 3 1 0 -4.271270 1.413266 -0.401545 4 1 0 -4.651893 -0.447149 0.428490 5 5 0 -4.703996 1.382241 -1.632536 6 1 0 -3.830409 1.672055 -2.397162 7 1 0 -5.750011 1.943595 -1.753230 8 1 0 -4.848916 0.086909 -1.564231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.196578 0.000000 3 H 1.305202 2.060053 0.000000 4 H 1.193245 2.042854 2.072432 0.000000 5 B 1.806238 2.485137 1.305202 2.756304 0.000000 6 H 2.485137 2.626512 2.060053 3.626317 1.196578 7 H 2.756304 3.626317 2.072432 3.417810 1.193245 8 H 1.305202 2.060053 1.856000 2.072432 1.305202 6 7 8 6 H 0.000000 7 H 2.042854 0.000000 8 H 2.060053 2.072432 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.903119 -0.010060 2 1 0 0.000000 1.313256 1.114034 3 1 0 0.928000 0.000000 -0.173596 4 1 0 0.000000 1.708905 -0.890140 5 5 0 0.000000 -0.903119 -0.010060 6 1 0 0.000000 -1.313256 1.114034 7 1 0 0.000000 -1.708905 -0.890140 8 1 0 -0.928000 0.000000 -0.173596 --------------------------------------------------------------------- Rotational constants (GHZ): 85.7014733 17.3924130 16.0525844 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.8397037767 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.02D-03 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=2594577. 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) = -53.2890895335 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0118 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.007779259 0.000839659 -0.004822746 2 1 -0.003530094 0.001681685 -0.000164594 3 1 0.002721631 0.009341806 0.008866947 4 1 -0.006781445 0.005931660 -0.003397498 5 5 0.008528812 -0.000792214 -0.003333548 6 1 -0.001977869 -0.001697710 0.002919339 7 1 -0.001321552 -0.005955234 0.007450118 8 1 -0.005418743 -0.009349653 -0.007518018 ------------------------------------------------------------------- Cartesian Forces: Max 0.009349653 RMS 0.005521265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009171623 RMS 0.004564006 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 --- 0.00348 0.06231 0.08531 0.08803 0.08813 Eigenvalues --- 0.08904 0.08908 0.10741 0.10828 0.12891 Eigenvalues --- 0.22630 0.24239 0.25624 0.25740 0.26185 Eigenvalues --- 0.26185 0.26185 0.26310 RFO step: Lambda=-6.45747425D-03 EMin= 3.47767540D-03 Quartic linear search produced a step of 0.40281. Iteration 1 RMS(Cart)= 0.13889663 RMS(Int)= 0.02003845 Iteration 2 RMS(Cart)= 0.02610937 RMS(Int)= 0.00392025 Iteration 3 RMS(Cart)= 0.00043700 RMS(Int)= 0.00389914 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00389914 ClnCor: largest displacement from symmetrization is 5.99D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26120 -0.00372 0.00841 -0.02272 -0.01431 2.24690 R2 2.46647 0.00056 0.06354 -0.03436 0.02918 2.49565 R3 2.25491 -0.00240 0.00672 -0.01534 -0.00862 2.24628 R4 2.46647 0.00056 0.06354 -0.03436 0.02918 2.49565 R5 2.46647 0.00056 0.06354 -0.03436 0.02918 2.49565 R6 2.26120 -0.00372 0.00841 -0.02272 -0.01431 2.24690 R7 2.25491 -0.00240 0.00672 -0.01534 -0.00862 2.24628 R8 2.46647 0.00056 0.06354 -0.03436 0.02918 2.49565 A1 1.93358 -0.00054 -0.01982 0.01705 -0.00120 1.93238 A2 2.05038 0.00583 0.06091 0.00338 0.06324 2.11362 A3 1.93358 -0.00054 -0.01982 0.01705 -0.00120 1.93238 A4 1.95503 -0.00675 -0.05139 -0.02974 -0.07666 1.87837 A5 1.58184 0.00900 0.07558 0.02722 0.09593 1.67778 A6 1.95503 -0.00675 -0.05139 -0.02974 -0.07666 1.87837 A7 1.52834 -0.00917 -0.07174 0.01586 -0.06678 1.46156 A8 1.93358 -0.00054 -0.01982 0.01705 -0.00120 1.93238 A9 1.95503 -0.00675 -0.05139 -0.02974 -0.07666 1.87837 A10 1.58184 0.00900 0.07558 0.02722 0.09593 1.67778 A11 2.05038 0.00583 0.06091 0.00338 0.06324 2.11362 A12 1.93358 -0.00054 -0.01982 0.01705 -0.00120 1.93238 A13 1.95503 -0.00675 -0.05139 -0.02974 -0.07666 1.87837 A14 1.52834 -0.00917 -0.07174 0.01586 -0.06678 1.46156 D1 1.71532 0.00233 0.02249 0.20189 0.22265 1.93796 D2 -2.24134 0.00395 0.04233 0.19537 0.24175 -1.99959 D3 -0.24938 -0.00072 0.01472 0.16923 0.18200 -0.06738 D4 -1.71532 -0.00233 -0.02249 -0.20189 -0.22265 -1.93796 D5 0.24938 0.00072 -0.01472 -0.16923 -0.18200 0.06738 D6 2.24134 -0.00395 -0.04233 -0.19537 -0.24175 1.99959 D7 -1.71532 -0.00233 -0.02249 -0.20189 -0.22265 -1.93796 D8 2.24134 -0.00395 -0.04233 -0.19537 -0.24175 1.99959 D9 0.24938 0.00072 -0.01472 -0.16923 -0.18200 0.06738 D10 -0.24938 -0.00072 0.01472 0.16923 0.18200 -0.06738 D11 1.71532 0.00233 0.02249 0.20189 0.22265 1.93796 D12 -2.24134 0.00395 0.04233 0.19537 0.24175 -1.99959 Item Value Threshold Converged? Maximum Force 0.009172 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.388441 0.001800 NO RMS Displacement 0.159872 0.001200 NO Predicted change in Energy=-6.964144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.104450 0.134010 -0.506459 2 1 0 -2.989434 -0.267610 -0.602265 3 1 0 -4.121471 1.452546 -0.433899 4 1 0 -4.837025 -0.282038 0.332113 5 5 0 -4.670865 1.367168 -1.631801 6 1 0 -3.927277 1.774196 -2.465555 7 1 0 -5.783173 1.777849 -1.547676 8 1 0 -4.732994 0.048402 -1.664775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.189008 0.000000 3 H 1.320641 2.066106 0.000000 4 H 1.188682 2.070475 2.026715 0.000000 5 B 1.762924 2.561183 1.320641 2.569912 0.000000 6 H 2.561183 2.918968 2.066106 3.589246 1.189008 7 H 2.569912 3.589246 2.026715 2.944815 1.188682 8 H 1.320641 2.066106 1.964850 2.026715 1.320641 6 7 8 6 H 0.000000 7 H 2.070475 0.000000 8 H 2.066106 2.026715 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.881462 0.004572 2 1 0 0.000000 1.459484 1.043625 3 1 0 0.982425 0.000000 -0.039677 4 1 0 0.000000 1.472407 -1.026809 5 5 0 0.000000 -0.881462 0.004572 6 1 0 0.000000 -1.459484 1.043625 7 1 0 0.000000 -1.472407 -1.026809 8 1 0 -0.982425 0.000000 -0.039677 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6094308 18.2336998 16.7925738 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0510834079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.03D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=2594577. 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) = -53.2945600832 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0115 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000973578 -0.000537501 0.001096857 2 1 0.000012895 0.000740933 -0.000851640 3 1 0.000610765 -0.001760473 -0.002236553 4 1 -0.000412767 -0.000220009 0.000456050 5 5 -0.001464091 0.000530409 0.000122315 6 1 0.000692603 -0.000738880 0.000498793 7 1 -0.000613505 0.000217023 0.000057228 8 1 0.002147678 0.001768499 0.000856950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236553 RMS 0.001025326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938216 RMS 0.000653992 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.47D-03 DEPred=-6.96D-03 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 8.4853D-01 2.3762D+00 Trust test= 7.86D-01 RLast= 7.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.05780 0.07223 0.09471 0.09472 Eigenvalues --- 0.09706 0.09706 0.10183 0.10538 0.12964 Eigenvalues --- 0.22558 0.23958 0.25925 0.26152 0.26176 Eigenvalues --- 0.26185 0.26185 0.26300 RFO step: Lambda=-1.29119182D-04 EMin= 4.14393366D-03 Quartic linear search produced a step of -0.04742. Iteration 1 RMS(Cart)= 0.01099144 RMS(Int)= 0.00014854 Iteration 2 RMS(Cart)= 0.00013665 RMS(Int)= 0.00008952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008952 ClnCor: largest displacement from symmetrization is 3.49D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24690 -0.00017 0.00068 -0.00089 -0.00021 2.24669 R2 2.49565 -0.00094 -0.00138 -0.00668 -0.00806 2.48759 R3 2.24628 0.00065 0.00041 0.00213 0.00254 2.24882 R4 2.49565 -0.00094 -0.00138 -0.00668 -0.00806 2.48759 R5 2.49565 -0.00094 -0.00138 -0.00668 -0.00806 2.48759 R6 2.24690 -0.00017 0.00068 -0.00089 -0.00021 2.24669 R7 2.24628 0.00065 0.00041 0.00213 0.00254 2.24882 R8 2.49565 -0.00094 -0.00138 -0.00668 -0.00806 2.48759 A1 1.93238 -0.00061 0.00006 -0.00617 -0.00618 1.92619 A2 2.11362 0.00059 -0.00300 0.00359 0.00060 2.11423 A3 1.93238 -0.00061 0.00006 -0.00617 -0.00618 1.92619 A4 1.87837 0.00060 0.00364 0.00699 0.01054 1.88891 A5 1.67778 -0.00087 -0.00455 -0.00729 -0.01168 1.66610 A6 1.87837 0.00060 0.00364 0.00699 0.01054 1.88891 A7 1.46156 0.00091 0.00317 0.00973 0.01316 1.47472 A8 1.93238 -0.00061 0.00006 -0.00617 -0.00618 1.92619 A9 1.87837 0.00060 0.00364 0.00699 0.01054 1.88891 A10 1.67778 -0.00087 -0.00455 -0.00729 -0.01168 1.66610 A11 2.11362 0.00059 -0.00300 0.00359 0.00060 2.11423 A12 1.93238 -0.00061 0.00006 -0.00617 -0.00618 1.92619 A13 1.87837 0.00060 0.00364 0.00699 0.01054 1.88891 A14 1.46156 0.00091 0.00317 0.00973 0.01316 1.47472 D1 1.93796 -0.00069 -0.01056 0.02442 0.01393 1.95189 D2 -1.99959 0.00012 -0.01146 0.03009 0.01855 -1.98103 D3 -0.06738 0.00058 -0.00863 0.03648 0.02785 -0.03953 D4 -1.93796 0.00069 0.01056 -0.02442 -0.01393 -1.95189 D5 0.06738 -0.00058 0.00863 -0.03648 -0.02785 0.03953 D6 1.99959 -0.00012 0.01146 -0.03009 -0.01855 1.98103 D7 -1.93796 0.00069 0.01056 -0.02442 -0.01393 -1.95189 D8 1.99959 -0.00012 0.01146 -0.03009 -0.01855 1.98103 D9 0.06738 -0.00058 0.00863 -0.03648 -0.02785 0.03953 D10 -0.06738 0.00058 -0.00863 0.03648 0.02785 -0.03953 D11 1.93796 -0.00069 -0.01056 0.02442 0.01393 1.95189 D12 -1.99959 0.00012 -0.01146 0.03009 0.01855 -1.98103 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.032200 0.001800 NO RMS Displacement 0.010942 0.001200 NO Predicted change in Energy=-7.623441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.105262 0.131498 -0.503189 2 1 0 -2.991621 -0.275026 -0.592719 3 1 0 -4.109615 1.446638 -0.446341 4 1 0 -4.845018 -0.279674 0.333388 5 5 0 -4.673980 1.369669 -1.633107 6 1 0 -3.936261 1.781579 -2.469514 7 1 0 -5.788977 1.775445 -1.542051 8 1 0 -4.715955 0.054395 -1.666784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.188897 0.000000 3 H 1.316375 2.058024 0.000000 4 H 1.190026 2.071902 2.031982 0.000000 5 B 1.770091 2.572501 1.316375 2.572293 0.000000 6 H 2.572501 2.940124 2.058024 3.595951 1.188897 7 H 2.572293 3.595951 2.031982 2.938000 1.190026 8 H 1.316375 2.058024 1.948196 2.031982 1.316375 6 7 8 6 H 0.000000 7 H 2.071902 0.000000 8 H 2.058024 2.031982 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.885045 0.003474 2 1 0 0.000000 1.470062 1.038477 3 1 0 0.974098 0.000000 -0.022425 4 1 0 0.000000 1.469000 -1.033425 5 5 0 0.000000 -0.885045 0.003474 6 1 0 0.000000 -1.470062 1.038477 7 1 0 0.000000 -1.469000 -1.033425 8 1 0 -0.974098 0.000000 -0.022425 --------------------------------------------------------------------- Rotational constants (GHZ): 80.9876712 18.1363264 16.6898637 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0328873515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.02D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=2594577. 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) = -53.2946470908 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0115 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001388353 -0.000058593 0.000756602 2 1 0.000107800 0.000776372 -0.000939218 3 1 0.000991995 0.000126612 -0.000360555 4 1 -0.000091705 0.000224836 -0.000210925 5 5 -0.001438402 0.000050369 0.000657167 6 1 0.000819767 -0.000773673 0.000475306 7 1 0.000114808 -0.000224769 0.000199371 8 1 0.000884090 -0.000121154 -0.000577747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438402 RMS 0.000660394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867802 RMS 0.000497031 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.70D-05 DEPred=-7.62D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.21D-02 DXNew= 1.4270D+00 2.4641D-01 Trust test= 1.14D+00 RLast= 8.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00496 0.04461 0.05871 0.08729 0.09410 Eigenvalues --- 0.09410 0.09569 0.09570 0.10579 0.16969 Eigenvalues --- 0.22606 0.23633 0.25929 0.26173 0.26185 Eigenvalues --- 0.26185 0.26225 0.27463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.88626922D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15308 -0.15308 Iteration 1 RMS(Cart)= 0.01094624 RMS(Int)= 0.00011201 Iteration 2 RMS(Cart)= 0.00009316 RMS(Int)= 0.00003710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003710 ClnCor: largest displacement from symmetrization is 4.31D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24669 -0.00009 -0.00003 -0.00104 -0.00107 2.24561 R2 2.48759 -0.00040 -0.00123 -0.00352 -0.00475 2.48284 R3 2.24882 -0.00017 0.00039 0.00041 0.00080 2.24962 R4 2.48759 -0.00040 -0.00123 -0.00352 -0.00475 2.48284 R5 2.48759 -0.00040 -0.00123 -0.00352 -0.00475 2.48284 R6 2.24669 -0.00009 -0.00003 -0.00104 -0.00107 2.24561 R7 2.24882 -0.00017 0.00039 0.00041 0.00080 2.24962 R8 2.48759 -0.00040 -0.00123 -0.00352 -0.00475 2.48284 A1 1.92619 -0.00087 -0.00095 -0.01247 -0.01348 1.91271 A2 2.11423 0.00081 0.00009 0.01287 0.01299 2.12721 A3 1.92619 -0.00087 -0.00095 -0.01247 -0.01348 1.91271 A4 1.88891 0.00012 0.00161 0.00427 0.00588 1.89479 A5 1.66610 0.00065 -0.00179 0.00100 -0.00084 1.66525 A6 1.88891 0.00012 0.00161 0.00427 0.00588 1.89479 A7 1.47472 -0.00063 0.00201 -0.00103 0.00098 1.47570 A8 1.92619 -0.00087 -0.00095 -0.01247 -0.01348 1.91271 A9 1.88891 0.00012 0.00161 0.00427 0.00588 1.89479 A10 1.66610 0.00065 -0.00179 0.00100 -0.00084 1.66525 A11 2.11423 0.00081 0.00009 0.01287 0.01299 2.12721 A12 1.92619 -0.00087 -0.00095 -0.01247 -0.01348 1.91271 A13 1.88891 0.00012 0.00161 0.00427 0.00588 1.89479 A14 1.47472 -0.00063 0.00201 -0.00103 0.00098 1.47570 D1 1.95189 -0.00051 0.00213 -0.01724 -0.01505 1.93684 D2 -1.98103 -0.00003 0.00284 -0.00658 -0.00376 -1.98479 D3 -0.03953 0.00039 0.00426 -0.00060 0.00363 -0.03590 D4 -1.95189 0.00051 -0.00213 0.01724 0.01505 -1.93684 D5 0.03953 -0.00039 -0.00426 0.00060 -0.00363 0.03590 D6 1.98103 0.00003 -0.00284 0.00658 0.00376 1.98479 D7 -1.95189 0.00051 -0.00213 0.01724 0.01505 -1.93684 D8 1.98103 0.00003 -0.00284 0.00658 0.00376 1.98479 D9 0.03953 -0.00039 -0.00426 0.00060 -0.00363 0.03590 D10 -0.03953 0.00039 0.00426 -0.00060 0.00363 -0.03590 D11 1.95189 -0.00051 0.00213 -0.01724 -0.01505 1.93684 D12 -1.98103 -0.00003 0.00284 -0.00658 -0.00376 -1.98479 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.031719 0.001800 NO RMS Displacement 0.010973 0.001200 NO Predicted change in Energy=-5.615458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.109345 0.132336 -0.502117 2 1 0 -2.992742 -0.259824 -0.609504 3 1 0 -4.111839 1.445037 -0.446976 4 1 0 -4.843828 -0.283644 0.337325 5 5 0 -4.677283 1.368810 -1.630485 6 1 0 -3.923433 1.766411 -2.458584 7 1 0 -5.791431 1.779411 -1.545356 8 1 0 -4.716789 0.055986 -1.664620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.188328 0.000000 3 H 1.313862 2.045811 0.000000 4 H 1.190448 2.079320 2.034521 0.000000 5 B 1.767665 2.555881 1.313862 2.574999 0.000000 6 H 2.555881 2.896706 2.045811 3.587054 1.188328 7 H 2.574999 3.587054 2.034521 2.949345 1.190448 8 H 1.313862 2.045811 1.943730 2.034521 1.313862 6 7 8 6 H 0.000000 7 H 2.079320 0.000000 8 H 2.045811 2.034521 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.883832 0.001410 2 1 0 0.000000 1.448353 1.047087 3 1 0 0.971865 0.000000 -0.022070 4 1 0 0.000000 1.474672 -1.032067 5 5 0 0.000000 -0.883832 0.001410 6 1 0 0.000000 -1.448353 1.047087 7 1 0 0.000000 -1.474672 -1.032067 8 1 0 -0.971865 0.000000 -0.022070 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7086160 18.2345228 16.7512507 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0766758012 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.01D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=2594577. 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) = -53.2946973004 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000852010 -0.000217748 0.000671696 2 1 0.000240793 -0.000136281 0.000035835 3 1 0.000649380 0.000679383 0.000417623 4 1 0.000345930 0.000159973 -0.000354357 5 5 -0.001049502 0.000212216 0.000279323 6 1 0.000115124 0.000137317 -0.000213842 7 1 0.000491768 -0.000157536 -0.000064608 8 1 0.000058517 -0.000677324 -0.000771669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049502 RMS 0.000468227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519206 RMS 0.000235250 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 4 5 6 DE= -5.02D-05 DEPred=-5.62D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.4270D+00 1.4434D-01 Trust test= 8.94D-01 RLast= 4.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00447 0.04757 0.05920 0.08721 0.09426 Eigenvalues --- 0.09426 0.09501 0.09501 0.10609 0.17430 Eigenvalues --- 0.22615 0.24873 0.25929 0.26175 0.26185 Eigenvalues --- 0.26185 0.26354 0.28317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.79029420D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87920 0.23169 -0.11089 Iteration 1 RMS(Cart)= 0.00885566 RMS(Int)= 0.00006169 Iteration 2 RMS(Cart)= 0.00005652 RMS(Int)= 0.00003892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003892 ClnCor: largest displacement from symmetrization is 2.99D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24561 0.00027 0.00011 0.00076 0.00086 2.24648 R2 2.48284 0.00044 -0.00032 0.00058 0.00026 2.48309 R3 2.24962 -0.00052 0.00019 -0.00149 -0.00131 2.24831 R4 2.48284 0.00044 -0.00032 0.00058 0.00026 2.48309 R5 2.48284 0.00044 -0.00032 0.00058 0.00026 2.48309 R6 2.24561 0.00027 0.00011 0.00076 0.00086 2.24648 R7 2.24962 -0.00052 0.00019 -0.00149 -0.00131 2.24831 R8 2.48284 0.00044 -0.00032 0.00058 0.00026 2.48309 A1 1.91271 -0.00009 0.00094 -0.00394 -0.00299 1.90972 A2 2.12721 -0.00006 -0.00150 0.00201 0.00051 2.12772 A3 1.91271 -0.00009 0.00094 -0.00394 -0.00299 1.90972 A4 1.89479 0.00003 0.00046 0.00220 0.00268 1.89747 A5 1.66525 0.00024 -0.00119 0.00135 0.00006 1.66531 A6 1.89479 0.00003 0.00046 0.00220 0.00268 1.89747 A7 1.47570 -0.00024 0.00134 -0.00079 0.00043 1.47613 A8 1.91271 -0.00009 0.00094 -0.00394 -0.00299 1.90972 A9 1.89479 0.00003 0.00046 0.00220 0.00268 1.89747 A10 1.66525 0.00024 -0.00119 0.00135 0.00006 1.66531 A11 2.12721 -0.00006 -0.00150 0.00201 0.00051 2.12772 A12 1.91271 -0.00009 0.00094 -0.00394 -0.00299 1.90972 A13 1.89479 0.00003 0.00046 0.00220 0.00268 1.89747 A14 1.47570 -0.00024 0.00134 -0.00079 0.00043 1.47613 D1 1.93684 0.00013 0.00336 0.01099 0.01435 1.95119 D2 -1.98479 0.00001 0.00251 0.01227 0.01479 -1.97000 D3 -0.03590 0.00015 0.00265 0.01570 0.01834 -0.01756 D4 -1.93684 -0.00013 -0.00336 -0.01099 -0.01435 -1.95119 D5 0.03590 -0.00015 -0.00265 -0.01570 -0.01834 0.01756 D6 1.98479 -0.00001 -0.00251 -0.01227 -0.01479 1.97000 D7 -1.93684 -0.00013 -0.00336 -0.01099 -0.01435 -1.95119 D8 1.98479 -0.00001 -0.00251 -0.01227 -0.01479 1.97000 D9 0.03590 -0.00015 -0.00265 -0.01570 -0.01834 0.01756 D10 -0.03590 0.00015 0.00265 0.01570 0.01834 -0.01756 D11 1.93684 0.00013 0.00336 0.01099 0.01435 1.95119 D12 -1.98479 0.00001 0.00251 0.01227 0.01479 -1.97000 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.019261 0.001800 NO RMS Displacement 0.008854 0.001200 NO Predicted change in Energy=-1.190704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.109825 0.132123 -0.501636 2 1 0 -2.994317 -0.266598 -0.600994 3 1 0 -4.101647 1.445156 -0.451975 4 1 0 -4.851824 -0.276911 0.333617 5 5 0 -4.677956 1.369019 -1.630389 6 1 0 -3.931218 1.773157 -2.462412 7 1 0 -5.793229 1.772650 -1.536749 8 1 0 -4.706674 0.055926 -1.669777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.188785 0.000000 3 H 1.313997 2.044135 0.000000 4 H 1.189756 2.079408 2.036034 0.000000 5 B 1.768266 2.563111 1.313997 2.568391 0.000000 6 H 2.563111 2.916035 2.044135 3.587210 1.188785 7 H 2.568391 3.587210 2.036034 2.930053 1.189756 8 H 1.313997 2.044135 1.943980 2.036034 1.313997 6 7 8 6 H 0.000000 7 H 2.079408 0.000000 8 H 2.044135 2.036034 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.884133 0.001088 2 1 0 0.000000 1.458018 1.042176 3 1 0 0.971990 0.000000 -0.010395 4 1 0 0.000000 1.465027 -1.037220 5 5 0 0.000000 -0.884133 0.001088 6 1 0 0.000000 -1.458018 1.042176 7 1 0 0.000000 -1.465027 -1.037220 8 1 0 -0.971990 0.000000 -0.010395 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7018130 18.2268506 16.7450274 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0735952768 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.01D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2594577. 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) = -53.2947124195 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000569209 -0.000062788 0.000354421 2 1 0.000078623 -0.000018495 -0.000017963 3 1 0.000562490 0.000652605 0.000432012 4 1 0.000258295 -0.000020404 -0.000105050 5 5 -0.000625292 0.000059313 0.000242995 6 1 0.000061445 0.000018903 -0.000052091 7 1 0.000238887 0.000021850 -0.000143610 8 1 -0.000005239 -0.000650983 -0.000710715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710715 RMS 0.000349701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384495 RMS 0.000192246 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 4 5 6 7 DE= -1.51D-05 DEPred=-1.19D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 1.4270D+00 1.6745D-01 Trust test= 1.27D+00 RLast= 5.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00393 0.04654 0.05922 0.08889 0.09437 Eigenvalues --- 0.09437 0.09489 0.09489 0.10610 0.15578 Eigenvalues --- 0.22620 0.24118 0.25933 0.26182 0.26185 Eigenvalues --- 0.26185 0.26357 0.26982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.43190448D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76793 -0.66703 -0.23849 0.13760 Iteration 1 RMS(Cart)= 0.00498621 RMS(Int)= 0.00003190 Iteration 2 RMS(Cart)= 0.00002584 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002187 ClnCor: largest displacement from symmetrization is 3.52D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24648 0.00008 0.00058 0.00008 0.00066 2.24714 R2 2.48309 0.00038 0.00083 0.00139 0.00222 2.48531 R3 2.24831 -0.00023 -0.00127 -0.00003 -0.00130 2.24701 R4 2.48309 0.00038 0.00083 0.00139 0.00222 2.48531 R5 2.48309 0.00038 0.00083 0.00139 0.00222 2.48531 R6 2.24648 0.00008 0.00058 0.00008 0.00066 2.24714 R7 2.24831 -0.00023 -0.00127 -0.00003 -0.00130 2.24701 R8 2.48309 0.00038 0.00083 0.00139 0.00222 2.48531 A1 1.90972 -0.00014 -0.00281 -0.00178 -0.00456 1.90516 A2 2.12772 -0.00008 0.00162 -0.00151 0.00011 2.12783 A3 1.90972 -0.00014 -0.00281 -0.00178 -0.00456 1.90516 A4 1.89747 0.00009 0.00120 0.00258 0.00377 1.90124 A5 1.66531 0.00028 0.00157 0.00042 0.00194 1.66725 A6 1.89747 0.00009 0.00120 0.00258 0.00377 1.90124 A7 1.47613 -0.00028 -0.00138 -0.00036 -0.00179 1.47434 A8 1.90972 -0.00014 -0.00281 -0.00178 -0.00456 1.90516 A9 1.89747 0.00009 0.00120 0.00258 0.00377 1.90124 A10 1.66531 0.00028 0.00157 0.00042 0.00194 1.66725 A11 2.12772 -0.00008 0.00162 -0.00151 0.00011 2.12783 A12 1.90972 -0.00014 -0.00281 -0.00178 -0.00456 1.90516 A13 1.89747 0.00009 0.00120 0.00258 0.00377 1.90124 A14 1.47613 -0.00028 -0.00138 -0.00036 -0.00179 1.47434 D1 1.95119 0.00004 0.00758 0.00121 0.00877 1.95996 D2 -1.97000 -0.00011 0.00843 -0.00015 0.00827 -1.96173 D3 -0.01756 0.00012 0.01062 0.00342 0.01406 -0.00350 D4 -1.95119 -0.00004 -0.00758 -0.00121 -0.00877 -1.95996 D5 0.01756 -0.00012 -0.01062 -0.00342 -0.01406 0.00350 D6 1.97000 0.00011 -0.00843 0.00015 -0.00827 1.96173 D7 -1.95119 -0.00004 -0.00758 -0.00121 -0.00877 -1.95996 D8 1.97000 0.00011 -0.00843 0.00015 -0.00827 1.96173 D9 0.01756 -0.00012 -0.01062 -0.00342 -0.01406 0.00350 D10 -0.01756 0.00012 0.01062 0.00342 0.01406 -0.00350 D11 1.95119 0.00004 0.00758 0.00121 0.00877 1.95996 D12 -1.97000 -0.00011 0.00843 -0.00015 0.00827 -1.96173 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000192 0.000300 YES Maximum Displacement 0.014097 0.001800 NO RMS Displacement 0.004992 0.001200 NO Predicted change in Energy=-6.651089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.111153 0.132178 -0.501039 2 1 0 -2.995979 -0.269325 -0.597057 3 1 0 -4.094187 1.446410 -0.454356 4 1 0 -4.855925 -0.273891 0.332210 5 5 0 -4.679231 1.368957 -1.629685 6 1 0 -3.935378 1.775868 -2.463438 7 1 0 -5.794549 1.769614 -1.532631 8 1 0 -4.700289 0.054713 -1.674321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.189133 0.000000 3 H 1.315170 2.042100 0.000000 4 H 1.189067 2.079172 2.039208 0.000000 5 B 1.768100 2.565858 1.315170 2.564995 0.000000 6 H 2.565858 2.923811 2.042100 3.586721 1.189133 7 H 2.564995 3.586721 2.039208 2.921397 1.189067 8 H 1.315170 2.042100 1.947433 2.039208 1.315170 6 7 8 6 H 0.000000 7 H 2.079172 0.000000 8 H 2.042100 2.039208 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.884050 0.000360 2 1 0 0.000000 1.461905 1.039649 3 1 0 0.973716 0.000000 -0.001927 4 1 0 0.000000 1.460698 -1.039523 5 5 0 0.000000 -0.884050 0.000360 6 1 0 0.000000 -1.461905 1.039649 7 1 0 0.000000 -1.460698 -1.039523 8 1 0 -0.973716 0.000000 -0.001927 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6299890 18.2262688 16.7489549 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0679844316 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.01D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2594577. 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) = -53.2947216235 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000131834 0.000087203 -0.000033981 2 1 -0.000029262 -0.000013558 0.000030005 3 1 0.000206082 0.000237706 0.000156753 4 1 0.000077023 -0.000114472 0.000092319 5 5 -0.000051481 -0.000087736 0.000125663 6 1 -0.000041622 0.000013352 0.000005448 7 1 -0.000028201 0.000114614 -0.000116737 8 1 -0.000000705 -0.000237108 -0.000259470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259470 RMS 0.000122197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142352 RMS 0.000081305 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -9.20D-06 DEPred=-6.65D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.4270D+00 1.1812D-01 Trust test= 1.38D+00 RLast= 3.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00400 0.04469 0.05910 0.09201 0.09470 Eigenvalues --- 0.09470 0.09487 0.09487 0.10603 0.11236 Eigenvalues --- 0.22617 0.24019 0.25935 0.26185 0.26185 Eigenvalues --- 0.26185 0.26371 0.28373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.07253027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84431 -1.42721 0.50773 0.14242 -0.06725 Iteration 1 RMS(Cart)= 0.00113220 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24714 -0.00003 0.00012 -0.00009 0.00003 2.24717 R2 2.48531 0.00014 0.00154 -0.00023 0.00131 2.48662 R3 2.24701 0.00006 -0.00023 0.00034 0.00011 2.24712 R4 2.48531 0.00014 0.00154 -0.00023 0.00131 2.48662 R5 2.48531 0.00014 0.00154 -0.00023 0.00131 2.48662 R6 2.24714 -0.00003 0.00012 -0.00009 0.00003 2.24717 R7 2.24701 0.00006 -0.00023 0.00034 0.00011 2.24712 R8 2.48531 0.00014 0.00154 -0.00023 0.00131 2.48662 A1 1.90516 -0.00005 -0.00151 -0.00006 -0.00159 1.90358 A2 2.12783 -0.00010 -0.00114 -0.00040 -0.00154 2.12629 A3 1.90516 -0.00005 -0.00151 -0.00006 -0.00159 1.90358 A4 1.90124 0.00007 0.00189 0.00021 0.00209 1.90334 A5 1.66725 0.00010 0.00088 0.00028 0.00119 1.66844 A6 1.90124 0.00007 0.00189 0.00021 0.00209 1.90334 A7 1.47434 -0.00010 -0.00095 -0.00028 -0.00119 1.47315 A8 1.90516 -0.00005 -0.00151 -0.00006 -0.00159 1.90358 A9 1.90124 0.00007 0.00189 0.00021 0.00209 1.90334 A10 1.66725 0.00010 0.00088 0.00028 0.00119 1.66844 A11 2.12783 -0.00010 -0.00114 -0.00040 -0.00154 2.12629 A12 1.90516 -0.00005 -0.00151 -0.00006 -0.00159 1.90358 A13 1.90124 0.00007 0.00189 0.00021 0.00209 1.90334 A14 1.47434 -0.00010 -0.00095 -0.00028 -0.00119 1.47315 D1 1.95996 0.00002 0.00111 0.00063 0.00176 1.96172 D2 -1.96173 -0.00009 -0.00011 0.00021 0.00010 -1.96163 D3 -0.00350 0.00004 0.00278 0.00060 0.00338 -0.00012 D4 -1.95996 -0.00002 -0.00111 -0.00063 -0.00176 -1.96172 D5 0.00350 -0.00004 -0.00278 -0.00060 -0.00338 0.00012 D6 1.96173 0.00009 0.00011 -0.00021 -0.00010 1.96163 D7 -1.95996 -0.00002 -0.00111 -0.00063 -0.00176 -1.96172 D8 1.96173 0.00009 0.00011 -0.00021 -0.00010 1.96163 D9 0.00350 -0.00004 -0.00278 -0.00060 -0.00338 0.00012 D10 -0.00350 0.00004 0.00278 0.00060 0.00338 -0.00012 D11 1.95996 0.00002 0.00111 0.00063 0.00176 1.96172 D12 -1.96173 -0.00009 -0.00011 0.00021 0.00010 -1.96163 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.125957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.111793 0.132254 -0.500808 2 1 0 -2.996661 -0.269484 -0.596537 3 1 0 -4.092490 1.447158 -0.454391 4 1 0 -4.855556 -0.274727 0.332980 5 5 0 -4.679799 1.368877 -1.629311 6 1 0 -3.936203 1.776022 -2.463204 7 1 0 -5.794948 1.770450 -1.533386 8 1 0 -4.699240 0.053973 -1.675659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.189151 0.000000 3 H 1.315864 2.041545 0.000000 4 H 1.189125 2.078346 2.041350 0.000000 5 B 1.767876 2.565892 1.315864 2.565719 0.000000 6 H 2.565892 2.924257 2.041545 3.587398 1.189151 7 H 2.565719 3.587398 2.041350 2.923787 1.189125 8 H 1.315864 2.041545 1.949514 2.041350 1.315864 6 7 8 6 H 0.000000 7 H 2.078346 0.000000 8 H 2.041545 2.041350 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.883938 0.000022 2 1 0 0.000000 1.462129 1.039144 3 1 0 0.974757 0.000000 -0.000054 4 1 0 0.000000 1.461894 -1.039202 5 5 0 0.000000 -0.883938 0.000022 6 1 0 0.000000 -1.462129 1.039144 7 1 0 0.000000 -1.461894 -1.039202 8 1 0 -0.974757 0.000000 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6220648 18.2209554 16.7486615 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0626733284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.02D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2594577. 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) = -53.2947233181 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000025635 0.000056701 -0.000051947 2 1 -0.000003649 -0.000006579 0.000009318 3 1 0.000006484 -0.000000957 -0.000004312 4 1 0.000007620 -0.000018020 0.000016771 5 5 0.000026452 -0.000056699 0.000051538 6 1 -0.000009675 0.000006540 -0.000002654 7 1 -0.000008932 0.000018016 -0.000016115 8 1 0.000007335 0.000000997 -0.000002600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056701 RMS 0.000024899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018163 RMS 0.000011578 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -1.69D-06 DEPred=-1.13D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.4270D+00 3.0438D-02 Trust test= 1.51D+00 RLast= 1.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00413 0.04345 0.05898 0.06538 0.09490 Eigenvalues --- 0.09490 0.09491 0.09491 0.10596 0.11993 Eigenvalues --- 0.22613 0.24471 0.25936 0.26185 0.26185 Eigenvalues --- 0.26185 0.26352 0.27877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30170657D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18345 -0.26837 0.12184 -0.03274 -0.00417 Iteration 1 RMS(Cart)= 0.00011660 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000129 ClnCor: largest displacement from symmetrization is 3.49D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24717 0.00000 -0.00002 0.00002 0.00000 2.24717 R2 2.48662 -0.00002 0.00004 -0.00008 -0.00004 2.48658 R3 2.24712 0.00001 0.00009 -0.00003 0.00006 2.24718 R4 2.48662 -0.00002 0.00004 -0.00008 -0.00004 2.48658 R5 2.48662 -0.00002 0.00004 -0.00008 -0.00004 2.48658 R6 2.24717 0.00000 -0.00002 0.00002 0.00000 2.24717 R7 2.24712 0.00001 0.00009 -0.00003 0.00006 2.24718 R8 2.48662 -0.00002 0.00004 -0.00008 -0.00004 2.48658 A1 1.90358 0.00000 -0.00007 0.00002 -0.00005 1.90353 A2 2.12629 -0.00002 -0.00022 -0.00009 -0.00031 2.12598 A3 1.90358 0.00000 -0.00007 0.00002 -0.00005 1.90353 A4 1.90334 0.00001 0.00019 0.00000 0.00019 1.90353 A5 1.66844 0.00002 0.00005 0.00009 0.00014 1.66858 A6 1.90334 0.00001 0.00019 0.00000 0.00019 1.90353 A7 1.47315 -0.00002 -0.00005 -0.00009 -0.00014 1.47301 A8 1.90358 0.00000 -0.00007 0.00002 -0.00005 1.90353 A9 1.90334 0.00001 0.00019 0.00000 0.00019 1.90353 A10 1.66844 0.00002 0.00005 0.00009 0.00014 1.66858 A11 2.12629 -0.00002 -0.00022 -0.00009 -0.00031 2.12598 A12 1.90358 0.00000 -0.00007 0.00002 -0.00005 1.90353 A13 1.90334 0.00001 0.00019 0.00000 0.00019 1.90353 A14 1.47315 -0.00002 -0.00005 -0.00009 -0.00014 1.47301 D1 1.96172 0.00001 0.00004 0.00007 0.00011 1.96183 D2 -1.96163 -0.00001 -0.00015 -0.00004 -0.00019 -1.96182 D3 -0.00012 0.00000 0.00012 0.00000 0.00012 0.00000 D4 -1.96172 -0.00001 -0.00004 -0.00007 -0.00011 -1.96183 D5 0.00012 0.00000 -0.00012 0.00000 -0.00012 0.00000 D6 1.96163 0.00001 0.00015 0.00004 0.00019 1.96182 D7 -1.96172 -0.00001 -0.00004 -0.00007 -0.00011 -1.96183 D8 1.96163 0.00001 0.00015 0.00004 0.00019 1.96182 D9 0.00012 0.00000 -0.00012 0.00000 -0.00012 0.00000 D10 -0.00012 0.00000 0.00012 0.00000 0.00012 0.00000 D11 1.96172 0.00001 0.00004 0.00007 0.00011 1.96183 D12 -1.96163 -0.00001 -0.00015 -0.00004 -0.00019 -1.96182 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.042378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3159 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1891 -DE/DX = 0.0 ! ! R4 R(1,8) 1.3159 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3159 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1892 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1891 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3159 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0669 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8272 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.0669 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0532 -DE/DX = 0.0 ! ! A5 A(3,1,8) 95.5947 -DE/DX = 0.0 ! ! A6 A(4,1,8) 109.0532 -DE/DX = 0.0 ! ! A7 A(1,3,5) 84.4053 -DE/DX = 0.0 ! ! A8 A(3,5,6) 109.0669 -DE/DX = 0.0 ! ! A9 A(3,5,7) 109.0532 -DE/DX = 0.0 ! ! A10 A(3,5,8) 95.5947 -DE/DX = 0.0 ! ! A11 A(6,5,7) 121.8272 -DE/DX = 0.0 ! ! A12 A(6,5,8) 109.0669 -DE/DX = 0.0 ! ! A13 A(7,5,8) 109.0532 -DE/DX = 0.0 ! ! A14 A(1,8,5) 84.4053 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 112.398 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -112.393 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) -0.0067 -DE/DX = 0.0 ! ! D4 D(2,1,8,5) -112.398 -DE/DX = 0.0 ! ! D5 D(3,1,8,5) 0.0067 -DE/DX = 0.0 ! ! D6 D(4,1,8,5) 112.393 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) -112.398 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) 112.393 -DE/DX = 0.0 ! ! D9 D(1,3,5,8) 0.0067 -DE/DX = 0.0 ! ! D10 D(3,5,8,1) -0.0067 -DE/DX = 0.0 ! ! D11 D(6,5,8,1) 112.398 -DE/DX = 0.0 ! ! D12 D(7,5,8,1) -112.393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.111793 0.132254 -0.500808 2 1 0 -2.996661 -0.269484 -0.596537 3 1 0 -4.092490 1.447158 -0.454391 4 1 0 -4.855556 -0.274727 0.332980 5 5 0 -4.679799 1.368877 -1.629311 6 1 0 -3.936203 1.776022 -2.463204 7 1 0 -5.794948 1.770450 -1.533386 8 1 0 -4.699240 0.053973 -1.675659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.189151 0.000000 3 H 1.315864 2.041545 0.000000 4 H 1.189125 2.078346 2.041350 0.000000 5 B 1.767876 2.565892 1.315864 2.565719 0.000000 6 H 2.565892 2.924257 2.041545 3.587398 1.189151 7 H 2.565719 3.587398 2.041350 2.923787 1.189125 8 H 1.315864 2.041545 1.949514 2.041350 1.315864 6 7 8 6 H 0.000000 7 H 2.078346 0.000000 8 H 2.041545 2.041350 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.883938 0.000022 2 1 0 0.000000 1.462129 1.039144 3 1 0 0.974757 0.000000 -0.000054 4 1 0 0.000000 1.461894 -1.039202 5 5 0 0.000000 -0.883938 0.000022 6 1 0 0.000000 -1.462129 1.039144 7 1 0 0.000000 -1.461894 -1.039202 8 1 0 -0.974757 0.000000 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6220648 18.2209554 16.7486615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.76917 -6.76890 -0.66560 -0.45870 -0.42529 Alpha occ. eigenvalues -- -0.38588 -0.37255 -0.32766 Alpha virt. eigenvalues -- -0.03054 0.07763 0.14100 0.14979 0.17577 Alpha virt. eigenvalues -- 0.20323 0.20778 0.27851 0.35776 0.36692 Alpha virt. eigenvalues -- 0.37057 0.42574 0.45711 0.66026 0.69803 Alpha virt. eigenvalues -- 0.73617 0.81552 0.82901 0.86513 0.91509 Alpha virt. eigenvalues -- 0.93939 0.96994 1.02268 1.19847 1.31979 Alpha virt. eigenvalues -- 1.47564 1.54772 1.58211 1.61133 1.74521 Alpha virt. eigenvalues -- 1.84682 1.88015 1.97208 1.99318 2.29247 Alpha virt. eigenvalues -- 2.29829 2.43484 2.43898 2.47748 2.49545 Alpha virt. eigenvalues -- 2.61974 2.71168 2.75795 2.76839 2.88485 Alpha virt. eigenvalues -- 2.99599 3.13347 3.16070 3.24081 3.29199 Alpha virt. eigenvalues -- 3.55651 3.62462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -6.76917 -6.76890 -0.66560 -0.45870 -0.42529 1 1 B 1S 0.70209 0.70210 -0.13536 -0.12837 0.00000 2 2S 0.04066 0.03994 0.22856 0.21277 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.26362 4 2PY -0.00104 -0.00215 -0.13094 0.12428 0.00000 5 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 6 3S -0.01968 -0.01907 0.12672 0.22871 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.05281 8 3PY 0.00092 0.00386 -0.00886 0.01872 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00667 -0.00649 0.00066 -0.00256 0.00000 11 4YY -0.00684 -0.00573 0.01465 -0.00873 0.00000 12 4ZZ -0.00669 -0.00689 -0.00670 0.01459 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.03464 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00043 -0.00020 0.05894 0.14852 0.00000 17 2S 0.00425 0.00212 0.02541 0.11413 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 19 3PY -0.00026 -0.00019 -0.00358 -0.00249 0.00000 20 3PZ -0.00031 -0.00022 -0.00418 -0.00744 0.00000 21 3 H 1S -0.00091 0.00000 0.17753 0.00000 0.26135 22 2S 0.00707 0.00000 0.08474 0.00000 0.26655 23 3PX 0.00013 0.00000 -0.01188 0.00000 -0.00749 24 3PY 0.00000 -0.00033 0.00000 0.00931 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00043 -0.00020 0.05896 0.14851 0.00000 27 2S 0.00425 0.00212 0.02541 0.11413 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 29 3PY -0.00026 -0.00019 -0.00358 -0.00249 0.00000 30 3PZ 0.00031 0.00022 0.00418 0.00744 0.00000 31 5 B 1S 0.70209 -0.70210 -0.13536 0.12837 0.00000 32 2S 0.04066 -0.03994 0.22856 -0.21277 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.26362 34 2PY 0.00104 -0.00215 0.13094 0.12428 0.00000 35 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00000 36 3S -0.01968 0.01907 0.12672 -0.22871 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.05281 38 3PY -0.00092 0.00386 0.00886 0.01872 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00667 0.00649 0.00066 0.00256 0.00000 41 4YY -0.00684 0.00573 0.01465 0.00873 0.00000 42 4ZZ -0.00669 0.00689 -0.00670 -0.01459 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.03464 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00043 0.00020 0.05894 -0.14852 0.00000 47 2S 0.00425 -0.00212 0.02541 -0.11413 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 49 3PY 0.00026 -0.00019 0.00358 -0.00249 0.00000 50 3PZ -0.00031 0.00022 -0.00418 0.00744 0.00000 51 7 H 1S -0.00043 0.00020 0.05896 -0.14851 0.00000 52 2S 0.00425 -0.00212 0.02541 -0.11413 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 54 3PY 0.00026 -0.00019 0.00358 -0.00249 0.00000 55 3PZ 0.00031 -0.00022 0.00418 -0.00744 0.00000 56 8 H 1S -0.00091 0.00000 0.17753 0.00000 -0.26135 57 2S 0.00707 0.00000 0.08474 0.00000 -0.26655 58 3PX -0.00013 0.00000 0.01188 0.00000 -0.00749 59 3PY 0.00000 -0.00033 0.00000 0.00931 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A2)--V (A1)--V Eigenvalues -- -0.38588 -0.37255 -0.32766 -0.03054 0.07763 1 1 B 1S 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0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03129 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06381 40 4XX -0.00155 -0.00226 0.00000 0.00000 0.00000 41 4YY -0.00166 0.00027 0.00000 0.00000 0.00000 42 4ZZ -0.00210 0.00346 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00202 0.02997 0.00000 0.02157 0.07057 47 2S -0.00435 0.04109 0.00000 0.02058 0.06508 48 3PX 0.00000 0.00000 0.00029 0.00000 0.00000 49 3PY -0.00002 0.00032 0.00000 0.00002 0.00105 50 3PZ -0.00009 0.00124 0.00000 0.00086 0.00092 51 7 H 1S -0.00202 0.02997 0.00000 0.02155 0.07059 52 2S -0.00435 0.04109 0.00000 0.02057 0.06509 53 3PX 0.00000 0.00000 0.00029 0.00000 0.00000 54 3PY -0.00002 0.00032 0.00000 0.00002 0.00105 55 3PZ -0.00009 0.00124 0.00000 0.00086 0.00092 56 8 H 1S -0.00065 0.01489 0.03385 0.02614 0.00000 57 2S -0.00058 0.01421 0.03666 0.01677 0.00000 58 3PX -0.00004 0.00073 0.00042 0.00123 0.00000 59 3PY -0.00003 0.00054 0.00000 -0.00016 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 36 37 38 39 40 36 3S 0.14725 37 3PX 0.00000 0.00558 38 3PY 0.00000 0.00000 0.01104 39 3PZ 0.00000 0.00000 0.00000 0.03412 40 4XX -0.00129 0.00000 0.00000 0.00000 0.00046 41 4YY -0.00110 0.00000 0.00000 0.00000 0.00019 42 4ZZ 0.00557 0.00000 0.00000 0.00000 -0.00016 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03475 0.00000 0.00564 0.02299 -0.00039 47 2S 0.05490 0.00000 0.00788 0.02981 -0.00151 48 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 49 3PY 0.00012 0.00000 0.00000 0.00013 0.00000 50 3PZ 0.00060 0.00000 0.00008 -0.00003 -0.00001 51 7 H 1S 0.03475 0.00000 0.00564 0.02300 -0.00039 52 2S 0.05490 0.00000 0.00788 0.02982 -0.00151 53 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 54 3PY 0.00012 0.00000 0.00000 0.00013 0.00000 55 3PZ 0.00060 0.00000 0.00008 -0.00003 -0.00001 56 8 H 1S 0.00882 0.00921 0.00599 0.00000 0.00072 57 2S 0.00665 0.01319 0.00549 0.00000 0.00071 58 3PX 0.00021 -0.00003 0.00010 0.00000 0.00001 59 3PY 0.00036 0.00000 0.00002 0.00000 -0.00001 60 3PZ 0.00000 0.00000 0.00000 0.00031 0.00000 41 42 43 44 45 41 4YY 0.00116 42 4ZZ -0.00033 0.00193 43 4XY 0.00000 0.00000 0.00240 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 46 6 H 1S -0.00095 0.00417 0.00000 0.00000 0.00235 47 2S -0.00225 0.00477 0.00000 0.00000 0.00086 48 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ -0.00004 0.00010 0.00000 0.00000 0.00005 51 7 H 1S -0.00095 0.00418 0.00000 0.00000 0.00235 52 2S -0.00225 0.00477 0.00000 0.00000 0.00086 53 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ -0.00004 0.00010 0.00000 0.00000 0.00005 56 8 H 1S 0.00182 -0.00056 0.00495 0.00000 0.00000 57 2S 0.00172 -0.00160 0.00206 0.00000 0.00000 58 3PX 0.00012 -0.00002 0.00012 0.00000 0.00000 59 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 47 48 49 50 46 6 H 1S 0.20888 47 2S 0.13366 0.20594 48 3PX 0.00000 0.00000 0.00003 49 3PY 0.00000 0.00000 0.00000 0.00012 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 7 H 1S -0.00011 -0.00334 0.00000 0.00000 0.00001 52 2S -0.00334 -0.01530 0.00000 0.00000 0.00007 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 56 8 H 1S -0.00007 -0.00258 0.00001 0.00001 0.00000 57 2S -0.00124 -0.00625 0.00007 0.00003 -0.00001 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00008 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20889 52 2S 0.13366 0.20594 53 3PX 0.00000 0.00000 0.00003 54 3PY 0.00000 0.00000 0.00000 0.00012 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 56 8 H 1S -0.00007 -0.00258 0.00001 0.00001 0.00000 57 2S -0.00125 -0.00625 0.00007 0.00003 -0.00001 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00008 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.22693 57 2S 0.12385 0.16943 58 3PX 0.00000 0.00000 0.00045 59 3PY 0.00000 0.00000 0.00000 0.00017 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 B 1S 1.99167 2 2S 0.56151 3 2PX 0.31923 4 2PY 0.54225 5 2PZ 0.69213 6 3S 0.42932 7 3PX 0.07702 8 3PY 0.09304 9 3PZ 0.22732 10 4XX -0.00451 11 4YY 0.00737 12 4ZZ 0.01842 13 4XY 0.01976 14 4XZ 0.00000 15 4YZ 0.00904 16 2 H 1S 0.52212 17 2S 0.50170 18 3PX 0.00049 19 3PY 0.00187 20 3PZ 0.00398 21 3 H 1S 0.54013 22 2S 0.40568 23 3PX 0.00597 24 3PY 0.00209 25 3PZ 0.00226 26 4 H 1S 0.52212 27 2S 0.50168 28 3PX 0.00049 29 3PY 0.00187 30 3PZ 0.00398 31 5 B 1S 1.99167 32 2S 0.56151 33 2PX 0.31923 34 2PY 0.54225 35 2PZ 0.69213 36 3S 0.42932 37 3PX 0.07702 38 3PY 0.09304 39 3PZ 0.22732 40 4XX -0.00451 41 4YY 0.00737 42 4ZZ 0.01842 43 4XY 0.01976 44 4XZ 0.00000 45 4YZ 0.00904 46 6 H 1S 0.52212 47 2S 0.50170 48 3PX 0.00049 49 3PY 0.00187 50 3PZ 0.00398 51 7 H 1S 0.52212 52 2S 0.50168 53 3PX 0.00049 54 3PY 0.00187 55 3PZ 0.00398 56 8 H 1S 0.54013 57 2S 0.40568 58 3PX 0.00597 59 3PY 0.00209 60 3PZ 0.00226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620919 0.411137 0.204924 0.411144 0.171395 -0.020435 2 H 0.411137 0.682571 -0.009874 -0.021915 -0.020435 -0.003724 3 H 0.204924 -0.009874 0.644859 -0.009879 0.204924 -0.009874 4 H 0.411144 -0.021915 -0.009879 0.682571 -0.020441 0.002269 5 B 0.171395 -0.020435 0.204924 -0.020441 3.620919 0.411137 6 H -0.020435 -0.003724 -0.009874 0.002269 0.411137 0.682571 7 H -0.020441 0.002269 -0.009879 -0.003727 0.411144 -0.021915 8 H 0.204924 -0.009874 -0.059062 -0.009879 0.204924 -0.009874 7 8 1 B -0.020441 0.204924 2 H 0.002269 -0.009874 3 H -0.009879 -0.059062 4 H -0.003727 -0.009879 5 B 0.411144 0.204924 6 H -0.021915 -0.009874 7 H 0.682571 -0.009879 8 H -0.009879 0.644859 Mulliken charges: 1 1 B 0.016434 2 H -0.030153 3 H 0.043863 4 H -0.030144 5 B 0.016434 6 H -0.030153 7 H -0.030144 8 H 0.043863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 5 B 0.000000 Electronic spatial extent (au): = 118.1957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5519 YY= -18.4961 ZZ= -17.4576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2833 YY= -1.6609 ZZ= -0.6224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0486 YYYY= -125.5322 ZZZZ= -44.3883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5841 XXZZ= -12.1220 YYZZ= -28.1436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.206267332836D+01 E-N=-1.850222335880D+02 KE= 5.269582241464D+01 Symmetry A1 KE= 2.630891542911D+01 Symmetry A2 KE=-1.565599097620D-20 Symmetry B1 KE= 1.396781326469D+00 Symmetry B2 KE= 2.499012565905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.769170 10.795723 2 (B2)--O -6.768898 10.798423 3 (A1)--O -0.665596 0.885476 4 (B2)--O -0.458698 0.911673 5 (B1)--O -0.425286 0.698391 6 (A1)--O -0.385885 0.676354 7 (A1)--O -0.372548 0.796904 8 (B2)--O -0.327664 0.784967 9 (A2)--V -0.030541 0.809179 10 (A1)--V 0.077627 0.722991 11 (A1)--V 0.141001 0.732482 12 (B2)--V 0.149793 1.245408 13 (A1)--V 0.175768 0.908301 14 (B2)--V 0.203227 0.728335 15 (B1)--V 0.207782 0.691514 16 (B2)--V 0.278511 1.019039 17 (A1)--V 0.357762 1.168758 18 (B1)--V 0.366916 1.410408 19 (A1)--V 0.370573 1.269261 20 (B2)--V 0.425737 1.604920 21 (A2)--V 0.457112 1.538222 22 (B2)--V 0.660259 1.308209 23 (A1)--V 0.698033 1.519491 24 (B2)--V 0.736170 1.602900 25 (A1)--V 0.815520 1.886450 26 (B1)--V 0.829013 1.894413 27 (A1)--V 0.865130 1.889814 28 (B2)--V 0.915090 2.124370 29 (B2)--V 0.939389 2.278348 30 (A1)--V 0.969937 2.231644 31 (B1)--V 1.022680 1.868313 32 (A2)--V 1.198470 2.048141 33 (A1)--V 1.319795 2.310887 34 (A2)--V 1.475635 2.405502 35 (A1)--V 1.547723 2.709233 36 (B2)--V 1.582107 2.649247 37 (B1)--V 1.611335 2.757190 38 (B2)--V 1.745213 2.714687 39 (A1)--V 1.846818 2.955153 40 (B2)--V 1.880150 3.057254 41 (B1)--V 1.972078 2.780547 42 (A1)--V 1.993179 2.793226 43 (B1)--V 2.292470 3.074985 44 (A2)--V 2.298288 3.084636 45 (A2)--V 2.434840 3.243801 46 (B2)--V 2.438983 3.301005 47 (A1)--V 2.477480 3.312193 48 (A1)--V 2.495448 3.332502 49 (B2)--V 2.619742 3.568216 50 (B1)--V 2.711684 3.573654 51 (B2)--V 2.757948 3.903061 52 (A1)--V 2.768394 3.971121 53 (A2)--V 2.884849 3.981931 54 (B1)--V 2.995992 4.176046 55 (A1)--V 3.133474 4.445026 56 (A1)--V 3.160703 4.396843 57 (B2)--V 3.240813 4.464943 58 (B2)--V 3.291992 4.610555 59 (A1)--V 3.556513 7.844474 60 (B2)--V 3.624623 7.634121 Total kinetic energy from orbitals= 5.269582241464D+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: Title Card Required 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) 1.99918 -6.67621 2 B 1 S Val( 2S) 0.86141 -0.06667 3 B 1 S Ryd( 3S) 0.00031 0.74343 4 B 1 S Ryd( 4S) 0.00001 3.50236 5 B 1 px Val( 2p) 0.48435 0.00768 6 B 1 px Ryd( 3p) 0.00054 0.39712 7 B 1 py Val( 2p) 0.76540 0.02234 8 B 1 py Ryd( 3p) 0.00137 0.38768 9 B 1 pz Val( 2p) 1.04352 0.05640 10 B 1 pz Ryd( 3p) 0.00168 0.53873 11 B 1 dxy Ryd( 3d) 0.00198 1.84489 12 B 1 dxz Ryd( 3d) 0.00000 1.43864 13 B 1 dyz Ryd( 3d) 0.00058 1.96008 14 B 1 dx2y2 Ryd( 3d) 0.00018 1.66042 15 B 1 dz2 Ryd( 3d) 0.00135 2.07488 16 H 2 S Val( 1S) 0.98382 0.01558 17 H 2 S Ryd( 2S) 0.00041 0.73835 18 H 2 px Ryd( 2p) 0.00001 2.22232 19 H 2 py Ryd( 2p) 0.00010 2.45364 20 H 2 pz Ryd( 2p) 0.00029 2.75936 21 H 3 S Val( 1S) 0.86667 -0.00597 22 H 3 S Ryd( 2S) 0.00125 0.70498 23 H 3 px Ryd( 2p) 0.00082 2.67463 24 H 3 py Ryd( 2p) 0.00003 2.60870 25 H 3 pz Ryd( 2p) 0.00012 2.15505 26 H 4 S Val( 1S) 0.98382 0.01560 27 H 4 S Ryd( 2S) 0.00041 0.73834 28 H 4 px Ryd( 2p) 0.00001 2.22232 29 H 4 py Ryd( 2p) 0.00010 2.45357 30 H 4 pz Ryd( 2p) 0.00029 2.75951 31 B 5 S Cor( 1S) 1.99918 -6.67621 32 B 5 S Val( 2S) 0.86141 -0.06667 33 B 5 S Ryd( 3S) 0.00031 0.74343 34 B 5 S Ryd( 4S) 0.00001 3.50236 35 B 5 px Val( 2p) 0.48435 0.00768 36 B 5 px Ryd( 3p) 0.00054 0.39712 37 B 5 py Val( 2p) 0.76540 0.02234 38 B 5 py Ryd( 3p) 0.00137 0.38768 39 B 5 pz Val( 2p) 1.04352 0.05640 40 B 5 pz Ryd( 3p) 0.00168 0.53873 41 B 5 dxy Ryd( 3d) 0.00198 1.84489 42 B 5 dxz Ryd( 3d) 0.00000 1.43864 43 B 5 dyz Ryd( 3d) 0.00058 1.96008 44 B 5 dx2y2 Ryd( 3d) 0.00018 1.66042 45 B 5 dz2 Ryd( 3d) 0.00135 2.07488 46 H 6 S Val( 1S) 0.98382 0.01558 47 H 6 S Ryd( 2S) 0.00041 0.73835 48 H 6 px Ryd( 2p) 0.00001 2.22232 49 H 6 py Ryd( 2p) 0.00010 2.45364 50 H 6 pz Ryd( 2p) 0.00029 2.75936 51 H 7 S Val( 1S) 0.98382 0.01560 52 H 7 S Ryd( 2S) 0.00041 0.73834 53 H 7 px Ryd( 2p) 0.00001 2.22232 54 H 7 py Ryd( 2p) 0.00010 2.45357 55 H 7 pz Ryd( 2p) 0.00029 2.75951 56 H 8 S Val( 1S) 0.86667 -0.00597 57 H 8 S Ryd( 2S) 0.00125 0.70498 58 H 8 px Ryd( 2p) 0.00082 2.67463 59 H 8 py Ryd( 2p) 0.00003 2.60870 60 H 8 pz Ryd( 2p) 0.00012 2.15505 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.16185 1.99918 3.15468 0.00799 5.16185 H 2 0.01537 0.00000 0.98382 0.00081 0.98463 H 3 0.13110 0.00000 0.86667 0.00223 0.86890 H 4 0.01537 0.00000 0.98382 0.00081 0.98463 B 5 -0.16185 1.99918 3.15468 0.00799 5.16185 H 6 0.01537 0.00000 0.98382 0.00081 0.98463 H 7 0.01537 0.00000 0.98382 0.00081 0.98463 H 8 0.13110 0.00000 0.86667 0.00223 0.86890 ======================================================================= * Total * 0.00000 3.99835 11.97798 0.02367 16.00000 Natural Population -------------------------------------------------------- Core 3.99835 ( 99.9588% 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) H 2 1S( 0.98) H 3 1S( 0.87) H 4 1S( 0.98) B 5 [core]2S( 0.86)2p( 2.29) H 6 1S( 0.98) H 7 1S( 0.98) H 8 1S( 0.87) 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 13.70117 2.29883 2 4 0 2 2 4 0.68 2(2) 1.90 13.70117 2.29883 2 4 0 2 2 4 0.68 3(1) 1.80 13.70117 2.29883 2 4 0 2 2 4 0.68 4(2) 1.80 13.70117 2.29883 2 4 0 2 2 4 0.68 5(1) 1.70 13.70117 2.29883 2 4 0 2 2 4 0.68 6(2) 1.70 13.70117 2.29883 2 4 0 2 2 4 0.68 7(1) 1.60 13.70117 2.29883 2 4 0 2 2 4 0.68 8(2) 1.60 13.70117 2.29883 2 4 0 2 2 4 0.68 9(1) 1.50 13.70117 2.29883 2 4 0 2 2 4 0.68 10(2) 1.50 13.70117 2.29883 2 4 0 2 2 4 0.68 11(1) 1.90 13.70117 2.29883 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 9.70282 ( 80.857% of 12) ================== ============================ Total Lewis 13.70117 ( 85.632% of 16) ----------------------------------------------------- Valence non-Lewis 2.29002 ( 14.313% of 16) Rydberg non-Lewis 0.00881 ( 0.055% of 16) ================== ============================ Total non-Lewis 2.29883 ( 14.368% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99198) BD ( 1) B 1 - H 2 ( 50.71%) 0.7121* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 0.4254 0.0142 0.7066 -0.0217 0.0000 0.0000 0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 -0.0099 -0.0165 2. (1.99198) BD ( 1) B 1 - H 4 ( 50.71%) 0.7121* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 0.4253 0.0142 -0.7067 0.0217 0.0000 0.0000 -0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 -0.0099 0.0166 3. (1.99198) BD ( 1) B 5 - H 6 ( 50.71%) 0.7121* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 -0.4254 -0.0142 0.7066 -0.0217 0.0000 0.0000 -0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 0.0099 -0.0165 4. (1.99198) BD ( 1) B 5 - H 7 ( 50.71%) 0.7121* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 -0.4253 -0.0142 -0.7067 0.0217 0.0000 0.0000 0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 0.0099 0.0166 5. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.64877) LP*( 1) B 1 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0000 0.6023 -0.0164 -0.0014 0.0000 0.0000 -0.7974 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0295 8. (0.48686) 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 0.9974 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0637 0.0000 0.0000 0.0000 0.0000 9. (0.86745) LP ( 1) H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 -0.0300 0.0000 0.0000 10. (0.64877) LP*( 1) B 5 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0000 0.6023 -0.0164 -0.0014 0.0000 0.0000 0.7974 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0295 11. (0.48686) LP*( 2) B 5 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.9974 0.0332 0.0000 0.0000 0.0000 0.0000 0.0637 0.0000 0.0000 0.0000 0.0000 12. (0.86745) LP ( 1) H 8 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 0.0300 0.0000 0.0000 13. (0.00110) RY*( 1) B 1 s( 6.19%)p14.53( 89.98%)d 0.62( 3.82%) 0.0000 -0.0125 0.2332 -0.0859 0.0000 0.0000 -0.0270 0.9482 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0524 0.1884 14. (0.00097) RY*( 2) B 1 s( 0.00%)p 1.00( 82.72%)d 0.21( 17.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0364 0.9088 0.0000 0.0000 -0.4157 0.0000 -0.0001 15. (0.00000) RY*( 3) B 1 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 16. (0.00000) RY*( 4) B 1 s( 57.41%)p 0.16( 9.17%)d 0.58( 33.41%) 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( 0.41%)d99.99( 99.59%) 19. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 21. (0.00001) RY*( 9) B 1 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 22. (0.00000) RY*(10) B 1 s( 37.07%)p 0.00( 0.05%)d 1.70( 62.88%) 23. (0.00042) RY*( 1) H 2 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 -0.0525 0.1277 24. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 3) H 2 s( 0.28%)p99.99( 99.72%) 26. (0.00001) RY*( 4) H 2 s( 1.66%)p59.12( 98.34%) 27. (0.00125) RY*( 1) H 3 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 -0.0767 0.0000 0.0000 28. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0000 1.0000 29. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 4) H 3 s( 0.68%)p99.99( 99.32%) 31. (0.00042) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 -0.0525 -0.1277 32. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 3) H 4 s( 0.28%)p99.99( 99.72%) 34. (0.00001) RY*( 4) H 4 s( 1.66%)p59.12( 98.34%) 35. (0.00110) RY*( 1) B 5 s( 6.19%)p14.53( 89.98%)d 0.62( 3.82%) 0.0000 -0.0125 0.2332 -0.0859 0.0000 0.0000 0.0270 -0.9482 0.0000 0.0003 0.0000 0.0000 0.0001 -0.0524 0.1884 36. (0.00097) RY*( 2) B 5 s( 0.00%)p 1.00( 82.72%)d 0.21( 17.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0364 0.9088 0.0000 0.0000 0.4157 0.0000 -0.0001 37. (0.00000) RY*( 3) B 5 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 38. (0.00000) RY*( 4) B 5 s( 57.41%)p 0.16( 9.17%)d 0.58( 33.41%) 39. (0.00000) RY*( 5) B 5 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 41. (0.00000) RY*( 7) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 43. (0.00001) RY*( 9) B 5 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 44. (0.00000) RY*(10) B 5 s( 37.07%)p 0.00( 0.05%)d 1.70( 62.88%) 45. (0.00042) RY*( 1) H 6 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 0.0525 0.1277 46. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 3) H 6 s( 0.28%)p99.99( 99.72%) 48. (0.00001) RY*( 4) H 6 s( 1.66%)p59.12( 98.34%) 49. (0.00042) RY*( 1) H 7 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 0.0525 -0.1277 50. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 3) H 7 s( 0.28%)p99.99( 99.72%) 52. (0.00001) RY*( 4) H 7 s( 1.66%)p59.12( 98.34%) 53. (0.00125) RY*( 1) H 8 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 0.0767 0.0000 0.0000 54. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 55. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4) H 8 s( 0.68%)p99.99( 99.32%) 57. (0.00469) BD*( 1) B 1 - H 2 ( 49.29%) 0.7021* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 -0.4254 -0.0142 -0.7066 0.0217 0.0000 0.0000 -0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 0.0099 0.0165 58. (0.00469) BD*( 1) B 1 - H 4 ( 49.29%) 0.7021* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 -0.4253 -0.0142 0.7067 -0.0217 0.0000 0.0000 0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 0.0099 -0.0166 59. (0.00469) BD*( 1) B 5 - H 6 ( 49.29%) 0.7021* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 0.4254 0.0142 -0.7066 0.0217 0.0000 0.0000 0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 -0.0099 0.0165 60. (0.00469) BD*( 1) B 5 - H 7 ( 49.29%) 0.7021* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 0.4253 0.0142 0.7067 -0.0217 0.0000 0.0000 -0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 -0.0099 -0.0166 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 2 29.1 90.0 32.7 90.0 3.6 -- -- -- 2. BD ( 1) B 1 - H 4 150.9 90.0 147.3 90.0 3.6 -- -- -- 3. BD ( 1) B 5 - H 6 29.1 270.0 32.7 270.0 3.6 -- -- -- 4. BD ( 1) B 5 - H 7 150.9 270.0 147.3 270.0 3.6 -- -- -- 7. LP*( 1) B 1 -- -- 90.0 270.0 -- -- -- -- 8. LP*( 2) B 1 -- -- 90.0 0.0 -- -- -- -- 10. LP*( 1) B 5 -- -- 90.0 90.0 -- -- -- -- 11. LP*( 2) B 5 -- -- 90.0 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 2 / 7. LP*( 1) B 1 5.15 0.42 0.051 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 5.15 0.42 0.051 5. CR ( 1) B 1 / 7. LP*( 1) B 1 9.32 6.68 0.271 5. CR ( 1) B 1 / 23. RY*( 1) H 2 0.54 7.43 0.057 5. CR ( 1) B 1 / 31. RY*( 1) H 4 0.54 7.43 0.057 7. LP*( 1) B 1 / 13. RY*( 1) B 1 11.91 0.51 0.123 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.06 3.47 0.095 7. LP*( 1) B 1 / 16. RY*( 4) B 1 2.51 1.12 0.083 8. LP*( 2) B 1 / 17. RY*( 5) B 1 10.94 0.36 0.114 8. LP*( 2) B 1 / 18. RY*( 6) B 1 4.33 1.80 0.160 from unit 1 to unit 2 1. BD ( 1) B 1 - H 2 / 9. LP ( 1) H 3 4.03 0.42 0.049 2. BD ( 1) B 1 - H 4 / 9. LP ( 1) H 3 4.04 0.42 0.049 5. CR ( 1) B 1 / 9. LP ( 1) H 3 4.23 6.67 0.199 5. CR ( 1) B 1 / 27. RY*( 1) H 3 0.58 7.39 0.059 7. LP*( 1) B 1 / 27. RY*( 1) H 3 6.91 0.72 0.110 7. LP*( 1) B 1 / 29. RY*( 3) H 3 0.41 2.61 0.051 7. LP*( 1) B 1 / 30. RY*( 4) H 3 0.17 2.66 0.033 8. LP*( 2) B 1 / 27. RY*( 1) H 3 5.33 0.69 0.110 8. LP*( 2) B 1 / 29. RY*( 3) H 3 0.44 2.58 0.061 8. LP*( 2) B 1 / 30. RY*( 4) H 3 0.12 2.63 0.032 from unit 1 to unit 3 1. BD ( 1) B 1 - H 2 / 10. LP*( 1) B 5 1.91 0.42 0.031 1. BD ( 1) B 1 - H 2 / 35. RY*( 1) B 5 0.53 0.94 0.020 1. BD ( 1) B 1 - H 2 / 36. RY*( 2) B 5 0.26 1.21 0.016 1. BD ( 1) B 1 - H 2 / 49. RY*( 1) H 7 0.05 1.18 0.007 1. BD ( 1) B 1 - H 2 / 59. BD*( 1) B 5 - H 6 0.14 0.88 0.010 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) B 5 - H 7 1.70 0.88 0.035 2. BD ( 1) B 1 - H 4 / 10. LP*( 1) B 5 1.91 0.42 0.031 2. BD ( 1) B 1 - H 4 / 35. RY*( 1) B 5 0.53 0.94 0.020 2. BD ( 1) B 1 - H 4 / 36. RY*( 2) B 5 0.26 1.21 0.016 2. BD ( 1) B 1 - H 4 / 45. RY*( 1) H 6 0.05 1.18 0.007 2. BD ( 1) B 1 - H 4 / 59. BD*( 1) B 5 - H 6 1.71 0.88 0.035 2. BD ( 1) B 1 - H 4 / 60. BD*( 1) B 5 - H 7 0.14 0.88 0.010 5. CR ( 1) B 1 / 10. LP*( 1) B 5 8.37 6.68 0.257 5. CR ( 1) B 1 / 35. RY*( 1) B 5 1.27 7.19 0.085 5. CR ( 1) B 1 / 59. BD*( 1) B 5 - H 6 0.19 7.13 0.033 5. CR ( 1) B 1 / 60. BD*( 1) B 5 - H 7 0.19 7.13 0.033 7. LP*( 1) B 1 / 35. RY*( 1) B 5 3.08 0.51 0.062 7. LP*( 1) B 1 / 37. RY*( 3) B 5 0.06 3.47 0.023 7. LP*( 1) B 1 / 38. RY*( 4) B 5 0.36 1.12 0.031 7. LP*( 1) B 1 / 43. RY*( 9) B 5 1.61 1.65 0.081 7. LP*( 1) B 1 / 44. RY*( 10) B 5 0.11 1.59 0.020 7. LP*( 1) B 1 / 45. RY*( 1) H 6 0.08 0.76 0.012 7. LP*( 1) B 1 / 49. RY*( 1) H 7 0.08 0.76 0.012 7. LP*( 1) B 1 / 59. BD*( 1) B 5 - H 6 1.95 0.46 0.047 7. LP*( 1) B 1 / 60. BD*( 1) B 5 - H 7 1.95 0.46 0.047 8. LP*( 2) B 1 / 39. RY*( 5) B 5 0.11 0.36 0.012 8. LP*( 2) B 1 / 40. RY*( 6) B 5 0.35 1.80 0.045 from unit 1 to unit 4 1. BD ( 1) B 1 - H 2 / 12. LP ( 1) H 8 4.03 0.42 0.049 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 8 4.04 0.42 0.049 5. CR ( 1) B 1 / 12. LP ( 1) H 8 4.23 6.67 0.199 5. CR ( 1) B 1 / 53. RY*( 1) H 8 0.58 7.39 0.059 7. LP*( 1) B 1 / 53. RY*( 1) H 8 6.91 0.72 0.110 7. LP*( 1) B 1 / 55. RY*( 3) H 8 0.41 2.61 0.051 7. LP*( 1) B 1 / 56. RY*( 4) H 8 0.17 2.66 0.033 8. LP*( 2) B 1 / 53. RY*( 1) H 8 5.33 0.69 0.110 8. LP*( 2) B 1 / 55. RY*( 3) H 8 0.44 2.58 0.061 8. LP*( 2) B 1 / 56. RY*( 4) H 8 0.12 2.63 0.032 from unit 2 to unit 1 9. LP ( 1) H 3 / 8. LP*( 2) B 1 1475.80 0.03 0.230 9. LP ( 1) H 3 / 13. RY*( 1) B 1 1.01 0.52 0.031 9. LP ( 1) H 3 / 15. RY*( 3) B 1 0.42 3.48 0.052 9. LP ( 1) H 3 / 16. RY*( 4) B 1 0.48 1.12 0.031 9. LP ( 1) H 3 / 17. RY*( 5) B 1 3.54 0.39 0.051 9. LP ( 1) H 3 / 18. RY*( 6) B 1 3.15 1.83 0.103 9. LP ( 1) H 3 / 21. RY*( 9) B 1 0.48 1.66 0.038 9. LP ( 1) H 3 / 22. RY*( 10) B 1 0.39 1.60 0.034 9. LP ( 1) H 3 / 57. BD*( 1) B 1 - H 2 0.74 0.46 0.025 9. LP ( 1) H 3 / 58. BD*( 1) B 1 - H 4 0.75 0.46 0.025 within unit 2 9. LP ( 1) H 3 / 27. RY*( 1) H 3 50.51 0.72 0.258 9. LP ( 1) H 3 / 30. RY*( 4) H 3 1.20 2.66 0.077 from unit 2 to unit 3 9. LP ( 1) H 3 / 11. LP*( 2) B 5 1475.80 0.03 0.230 9. LP ( 1) H 3 / 35. RY*( 1) B 5 1.01 0.52 0.031 9. LP ( 1) H 3 / 37. RY*( 3) B 5 0.42 3.48 0.052 9. LP ( 1) H 3 / 38. RY*( 4) B 5 0.48 1.12 0.031 9. LP ( 1) H 3 / 39. RY*( 5) B 5 3.54 0.39 0.051 9. LP ( 1) H 3 / 40. RY*( 6) B 5 3.15 1.83 0.103 9. LP ( 1) H 3 / 43. RY*( 9) B 5 0.48 1.66 0.038 9. LP ( 1) H 3 / 44. RY*( 10) B 5 0.39 1.60 0.034 9. LP ( 1) H 3 / 59. BD*( 1) B 5 - H 6 0.74 0.46 0.025 9. LP ( 1) H 3 / 60. BD*( 1) B 5 - H 7 0.75 0.46 0.025 from unit 2 to unit 4 9. LP ( 1) H 3 / 53. RY*( 1) H 8 0.27 0.72 0.019 9. LP ( 1) H 3 / 56. RY*( 4) H 8 0.09 2.66 0.022 from unit 3 to unit 1 3. BD ( 1) B 5 - H 6 / 7. LP*( 1) B 1 1.91 0.42 0.031 3. BD ( 1) B 5 - H 6 / 13. RY*( 1) B 1 0.53 0.94 0.020 3. BD ( 1) B 5 - H 6 / 14. RY*( 2) B 1 0.26 1.21 0.016 3. BD ( 1) B 5 - H 6 / 31. RY*( 1) H 4 0.05 1.18 0.007 3. BD ( 1) B 5 - H 6 / 57. BD*( 1) B 1 - H 2 0.14 0.88 0.010 3. BD ( 1) B 5 - H 6 / 58. BD*( 1) B 1 - H 4 1.70 0.88 0.035 4. BD ( 1) B 5 - H 7 / 7. LP*( 1) B 1 1.91 0.42 0.031 4. BD ( 1) B 5 - H 7 / 13. RY*( 1) B 1 0.53 0.94 0.020 4. BD ( 1) B 5 - H 7 / 14. RY*( 2) B 1 0.26 1.21 0.016 4. BD ( 1) B 5 - H 7 / 23. RY*( 1) H 2 0.05 1.18 0.007 4. BD ( 1) B 5 - H 7 / 57. BD*( 1) B 1 - H 2 1.71 0.88 0.035 4. BD ( 1) B 5 - H 7 / 58. BD*( 1) B 1 - H 4 0.14 0.88 0.010 6. CR ( 1) B 5 / 7. LP*( 1) B 1 8.37 6.68 0.257 6. CR ( 1) B 5 / 13. RY*( 1) B 1 1.27 7.19 0.085 6. CR ( 1) B 5 / 57. BD*( 1) B 1 - H 2 0.19 7.13 0.033 6. CR ( 1) B 5 / 58. BD*( 1) B 1 - H 4 0.19 7.13 0.033 10. LP*( 1) B 5 / 13. RY*( 1) B 1 3.08 0.51 0.062 10. LP*( 1) B 5 / 15. RY*( 3) B 1 0.06 3.47 0.023 10. LP*( 1) B 5 / 16. RY*( 4) B 1 0.36 1.12 0.031 10. LP*( 1) B 5 / 21. RY*( 9) B 1 1.61 1.65 0.081 10. LP*( 1) B 5 / 22. RY*( 10) B 1 0.11 1.59 0.020 10. LP*( 1) B 5 / 23. RY*( 1) H 2 0.08 0.76 0.012 10. LP*( 1) B 5 / 31. RY*( 1) H 4 0.08 0.76 0.012 10. LP*( 1) B 5 / 57. BD*( 1) B 1 - H 2 1.95 0.46 0.047 10. LP*( 1) B 5 / 58. BD*( 1) B 1 - H 4 1.95 0.46 0.047 11. LP*( 2) B 5 / 17. RY*( 5) B 1 0.11 0.36 0.012 11. LP*( 2) B 5 / 18. RY*( 6) B 1 0.35 1.80 0.045 from unit 3 to unit 2 3. BD ( 1) B 5 - H 6 / 9. LP ( 1) H 3 4.03 0.42 0.049 4. BD ( 1) B 5 - H 7 / 9. LP ( 1) H 3 4.04 0.42 0.049 6. CR ( 1) B 5 / 9. LP ( 1) H 3 4.23 6.67 0.199 6. CR ( 1) B 5 / 27. RY*( 1) H 3 0.58 7.39 0.059 10. LP*( 1) B 5 / 27. RY*( 1) H 3 6.91 0.72 0.110 10. LP*( 1) B 5 / 29. RY*( 3) H 3 0.41 2.61 0.051 10. LP*( 1) B 5 / 30. RY*( 4) H 3 0.17 2.66 0.033 11. LP*( 2) B 5 / 27. RY*( 1) H 3 5.33 0.69 0.110 11. LP*( 2) B 5 / 29. RY*( 3) H 3 0.44 2.58 0.061 11. LP*( 2) B 5 / 30. RY*( 4) H 3 0.12 2.63 0.032 within unit 3 3. BD ( 1) B 5 - H 6 / 10. LP*( 1) B 5 5.15 0.42 0.051 4. BD ( 1) B 5 - H 7 / 10. LP*( 1) B 5 5.15 0.42 0.051 6. CR ( 1) B 5 / 10. LP*( 1) B 5 9.32 6.68 0.271 6. CR ( 1) B 5 / 45. RY*( 1) H 6 0.54 7.43 0.057 6. CR ( 1) B 5 / 49. RY*( 1) H 7 0.54 7.43 0.057 10. LP*( 1) B 5 / 35. RY*( 1) B 5 11.91 0.51 0.123 10. LP*( 1) B 5 / 37. RY*( 3) B 5 1.06 3.47 0.095 10. LP*( 1) B 5 / 38. RY*( 4) B 5 2.51 1.12 0.083 11. LP*( 2) B 5 / 39. RY*( 5) B 5 10.94 0.36 0.114 11. LP*( 2) B 5 / 40. RY*( 6) B 5 4.33 1.80 0.160 from unit 3 to unit 4 3. BD ( 1) B 5 - H 6 / 12. LP ( 1) H 8 4.03 0.42 0.049 4. BD ( 1) B 5 - H 7 / 12. LP ( 1) H 8 4.04 0.42 0.049 6. CR ( 1) B 5 / 12. LP ( 1) H 8 4.23 6.67 0.199 6. CR ( 1) B 5 / 53. RY*( 1) H 8 0.58 7.39 0.059 10. LP*( 1) B 5 / 53. RY*( 1) H 8 6.91 0.72 0.110 10. LP*( 1) B 5 / 55. RY*( 3) H 8 0.41 2.61 0.051 10. LP*( 1) B 5 / 56. RY*( 4) H 8 0.17 2.66 0.033 11. LP*( 2) B 5 / 53. RY*( 1) H 8 5.33 0.69 0.110 11. LP*( 2) B 5 / 55. RY*( 3) H 8 0.44 2.58 0.061 11. LP*( 2) B 5 / 56. RY*( 4) H 8 0.12 2.63 0.032 from unit 4 to unit 1 12. LP ( 1) H 8 / 8. LP*( 2) B 1 1475.80 0.03 0.230 12. LP ( 1) H 8 / 13. RY*( 1) B 1 1.01 0.52 0.031 12. LP ( 1) H 8 / 15. RY*( 3) B 1 0.42 3.48 0.052 12. LP ( 1) H 8 / 16. RY*( 4) B 1 0.48 1.12 0.031 12. LP ( 1) H 8 / 17. RY*( 5) B 1 3.54 0.39 0.051 12. LP ( 1) H 8 / 18. RY*( 6) B 1 3.15 1.83 0.103 12. LP ( 1) H 8 / 21. RY*( 9) B 1 0.48 1.66 0.038 12. LP ( 1) H 8 / 22. RY*( 10) B 1 0.39 1.60 0.034 12. LP ( 1) H 8 / 57. BD*( 1) B 1 - H 2 0.74 0.46 0.025 12. LP ( 1) H 8 / 58. BD*( 1) B 1 - H 4 0.75 0.46 0.025 from unit 4 to unit 2 12. LP ( 1) H 8 / 27. RY*( 1) H 3 0.27 0.72 0.019 12. LP ( 1) H 8 / 30. RY*( 4) H 3 0.09 2.66 0.022 from unit 4 to unit 3 12. LP ( 1) H 8 / 11. LP*( 2) B 5 1475.80 0.03 0.230 12. LP ( 1) H 8 / 35. RY*( 1) B 5 1.01 0.52 0.031 12. LP ( 1) H 8 / 37. RY*( 3) B 5 0.42 3.48 0.052 12. LP ( 1) H 8 / 38. RY*( 4) B 5 0.48 1.12 0.031 12. LP ( 1) H 8 / 39. RY*( 5) B 5 3.54 0.39 0.051 12. LP ( 1) H 8 / 40. RY*( 6) B 5 3.15 1.83 0.103 12. LP ( 1) H 8 / 43. RY*( 9) B 5 0.48 1.66 0.038 12. LP ( 1) H 8 / 44. RY*( 10) B 5 0.39 1.60 0.034 12. LP ( 1) H 8 / 59. BD*( 1) B 5 - H 6 0.74 0.46 0.025 12. LP ( 1) H 8 / 60. BD*( 1) B 5 - H 7 0.75 0.46 0.025 within unit 4 12. LP ( 1) H 8 / 53. RY*( 1) H 8 50.51 0.72 0.258 12. LP ( 1) H 8 / 56. RY*( 4) H 8 1.20 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 2 1.99198 -0.42383 7(g),9(r),12(r),10(r),60(r) 35(r),36(r),59(r),49(r) 2. BD ( 1) B 1 - H 4 1.99198 -0.42383 7(g),9(r),12(r),10(r),59(r) 35(r),36(r),60(r),45(r) 5. CR ( 1) B 1 1.99917 -6.67649 7(g),10(r),9(r),12(r),35(r) 27(r),53(r),23(v),31(v) 59(r),60(r) 7. LP*( 1) B 1 0.64877 0.00104 10(r),9(r),12(r),13(g),27(r) 53(r),35(r),16(g),59(r) 60(r),43(r),15(g),29(r) 55(r),38(r),30(r),56(r) 44(r),45(r),49(r),37(r) 8. LP*( 2) B 1 0.48686 0.02787 11(r),9(r),12(r),17(g),27(r) 53(r),18(g),29(r),55(r) 40(r),30(r),56(r),39(r) 13. RY*( 1) B 1 0.00110 0.51529 14. RY*( 2) B 1 0.00097 0.78881 15. RY*( 3) B 1 0.00000 3.47501 16. RY*( 4) B 1 0.00000 1.11679 17. RY*( 5) B 1 0.00000 0.38995 18. RY*( 6) B 1 0.00000 1.83187 19. RY*( 7) B 1 0.00000 1.43864 20. RY*( 8) B 1 0.00000 1.70674 21. RY*( 9) B 1 0.00001 1.65359 22. RY*( 10) B 1 0.00000 1.59294 23. RY*( 1) H 2 0.00042 0.75660 24. RY*( 2) H 2 0.00001 2.22232 25. RY*( 3) H 2 0.00000 2.44824 26. RY*( 4) H 2 0.00001 2.74356 31. RY*( 1) H 4 0.00042 0.75660 32. RY*( 2) H 4 0.00001 2.22232 33. RY*( 3) H 4 0.00000 2.44817 34. RY*( 4) H 4 0.00001 2.74371 57. BD*( 1) B 1 - H 2 0.00469 0.45721 58. BD*( 1) B 1 - H 4 0.00469 0.45725 ------------------------------- Total Lewis 5.98313 ( 83.9019%) Valence non-Lewis 1.14501 ( 16.0565%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 1 7.13110 (100.0000%) Charge unit 1 -0.13110 Molecular unit 2 (H) 9. LP ( 1) H 3 0.86745 -0.00260 12(r),7(r),10(r),8(r),11(r) 27(g),17(r),39(r),18(r) 40(r),30(g),13(r),35(r) 58(r),60(r),57(r),59(r) 21(r),43(r),16(r),38(r) 15(r),37(r),22(r),44(r) 53(r),56(r) 27. RY*( 1) H 3 0.00125 0.71767 28. RY*( 2) H 3 0.00012 2.15505 29. RY*( 3) H 3 0.00003 2.60870 30. RY*( 4) H 3 0.00003 2.65857 ------------------------------- Total Lewis 0.86745 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 2 0.86890 (100.0000%) Charge unit 2 0.13110 Molecular unit 3 (H2B) 3. BD ( 1) B 5 - H 6 1.99198 -0.42383 10(g),9(r),12(r),7(r),58(r) 13(r),14(r),57(r),31(r) 4. BD ( 1) B 5 - H 7 1.99198 -0.42383 10(g),9(r),12(r),7(r),57(r) 13(r),14(r),58(r),23(r) 6. CR ( 1) B 5 1.99917 -6.67649 10(g),7(r),9(r),12(r),13(r) 27(r),53(r),45(v),49(v) 57(r),58(r) 10. LP*( 1) B 5 0.64877 0.00104 7(r),9(r),12(r),35(g),27(r) 53(r),13(r),38(g),57(r) 58(r),21(r),37(g),29(r) 55(r),16(r),30(r),56(r) 22(r),23(r),31(r),15(r) 11. LP*( 2) B 5 0.48686 0.02787 8(r),9(r),12(r),39(g),27(r) 53(r),40(g),29(r),55(r) 18(r),30(r),56(r),17(r) 35. RY*( 1) B 5 0.00110 0.51529 36. RY*( 2) B 5 0.00097 0.78881 37. RY*( 3) B 5 0.00000 3.47501 38. RY*( 4) B 5 0.00000 1.11679 39. RY*( 5) B 5 0.00000 0.38995 40. RY*( 6) B 5 0.00000 1.83187 41. RY*( 7) B 5 0.00000 1.43864 42. RY*( 8) B 5 0.00000 1.70674 43. RY*( 9) B 5 0.00001 1.65359 44. RY*( 10) B 5 0.00000 1.59294 45. RY*( 1) H 6 0.00042 0.75660 46. RY*( 2) H 6 0.00001 2.22232 47. RY*( 3) H 6 0.00000 2.44824 48. RY*( 4) H 6 0.00001 2.74356 49. RY*( 1) H 7 0.00042 0.75660 50. RY*( 2) H 7 0.00001 2.22232 51. RY*( 3) H 7 0.00000 2.44817 52. RY*( 4) H 7 0.00001 2.74371 59. BD*( 1) B 5 - H 6 0.00469 0.45721 60. BD*( 1) B 5 - H 7 0.00469 0.45725 ------------------------------- Total Lewis 5.98313 ( 83.9019%) Valence non-Lewis 1.14501 ( 16.0565%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 3 7.13110 (100.0000%) Charge unit 3 -0.13110 Molecular unit 4 (H) 12. LP ( 1) H 8 0.86745 -0.00260 9(r),7(r),10(r),8(r),11(r) 53(g),17(r),39(r),18(r) 40(r),56(g),13(r),35(r) 58(r),60(r),57(r),59(r) 21(r),43(r),16(r),38(r) 15(r),37(r),22(r),44(r) 27(r),30(r) 53. RY*( 1) H 8 0.00125 0.71767 54. RY*( 2) H 8 0.00012 2.15505 55. RY*( 3) H 8 0.00003 2.60870 56. RY*( 4) H 8 0.00003 2.65857 ------------------------------- Total Lewis 0.86745 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 4 0.86890 (100.0000%) Charge unit 4 0.13110 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|B2H6|AF2115|25-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Title Card Required||0,1|B,-4.1117934743,0. 1322544246,-0.5008075898|H,-2.9966605357,-0.2694837524,-0.5965371873|H ,-4.0924896016,1.4471576456,-0.4543912276|H,-4.8555559115,-0.274727208 9,0.3329802387|B,-4.6797992915,1.3688765935,-1.6293112266|H,-3.9362032 541,1.7760223306,-2.4632035886|H,-5.7949476347,1.7704501379,-1.5333861 68|H,-4.6992396576,0.0539729753,-1.6756593231||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-53.2947233|RMSD=3.458e-009|RMSF=2.490e-005|Dipole=0.0 000173,0.,-0.0000087|Quadrupole=-0.3331971,0.2627573,0.0704398,0.65400 75,0.2628568,1.3118729|PG=C02V [SGV(B2H4),SGV'(H2)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 15:09:53 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\af2115\Molecular modelling lab\BH3extra.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-4.1117934743,0.1322544246,-0.5008075898 H,0,-2.9966605357,-0.2694837524,-0.5965371873 H,0,-4.0924896016,1.4471576456,-0.4543912276 H,0,-4.8555559115,-0.2747272089,0.3329802387 B,0,-4.6797992915,1.3688765935,-1.6293112266 H,0,-3.9362032541,1.7760223306,-2.4632035886 H,0,-5.7949476347,1.7704501379,-1.533386168 H,0,-4.6992396576,0.0539729753,-1.6756593231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3159 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1891 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.3159 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3159 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1892 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1891 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3159 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0669 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8272 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.0669 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0532 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 95.5947 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 109.0532 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 84.4053 calculate D2E/DX2 analytically ! ! A8 A(3,5,6) 109.0669 calculate D2E/DX2 analytically ! ! A9 A(3,5,7) 109.0532 calculate D2E/DX2 analytically ! ! A10 A(3,5,8) 95.5947 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 121.8272 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 109.0669 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 109.0532 calculate D2E/DX2 analytically ! ! A14 A(1,8,5) 84.4053 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 112.398 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) -112.393 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,5) -0.0067 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,5) -112.398 calculate D2E/DX2 analytically ! ! D5 D(3,1,8,5) 0.0067 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,5) 112.393 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,6) -112.398 calculate D2E/DX2 analytically ! ! D8 D(1,3,5,7) 112.393 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,8) 0.0067 calculate D2E/DX2 analytically ! ! D10 D(3,5,8,1) -0.0067 calculate D2E/DX2 analytically ! ! D11 D(6,5,8,1) 112.398 calculate D2E/DX2 analytically ! ! D12 D(7,5,8,1) -112.393 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 -4.111793 0.132254 -0.500808 2 1 0 -2.996661 -0.269484 -0.596537 3 1 0 -4.092490 1.447158 -0.454391 4 1 0 -4.855556 -0.274727 0.332980 5 5 0 -4.679799 1.368877 -1.629311 6 1 0 -3.936203 1.776022 -2.463204 7 1 0 -5.794948 1.770450 -1.533386 8 1 0 -4.699240 0.053973 -1.675659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.189151 0.000000 3 H 1.315864 2.041545 0.000000 4 H 1.189125 2.078346 2.041350 0.000000 5 B 1.767876 2.565892 1.315864 2.565719 0.000000 6 H 2.565892 2.924257 2.041545 3.587398 1.189151 7 H 2.565719 3.587398 2.041350 2.923787 1.189125 8 H 1.315864 2.041545 1.949514 2.041350 1.315864 6 7 8 6 H 0.000000 7 H 2.078346 0.000000 8 H 2.041545 2.041350 0.000000 Stoichiometry B2H6 Framework group C2V[SGV(B2H4),SGV'(H2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.883938 0.000022 2 1 0 0.000000 1.462129 1.039144 3 1 0 0.974757 0.000000 -0.000054 4 1 0 0.000000 1.461894 -1.039202 5 5 0 0.000000 -0.883938 0.000022 6 1 0 0.000000 -1.462129 1.039144 7 1 0 0.000000 -1.461894 -1.039202 8 1 0 -0.974757 0.000000 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6220648 18.2209554 16.7486615 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0626733284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.02D-02 NBF= 23 7 10 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 10 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Molecular modelling lab\BH3extra.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2594577. 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) = -53.2947233181 A.U. after 1 cycles NFock= 1 Conv=0.67D-09 -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 symmetry-blocked form, NReq=2564290. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.77D-15 6.67D-09 XBig12= 2.42D+01 3.01D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.77D-15 6.67D-09 XBig12= 1.31D+00 4.00D-01. 15 vectors produced by pass 2 Test12= 2.77D-15 6.67D-09 XBig12= 1.15D-02 3.18D-02. 15 vectors produced by pass 3 Test12= 2.77D-15 6.67D-09 XBig12= 7.32D-05 3.46D-03. 15 vectors produced by pass 4 Test12= 2.77D-15 6.67D-09 XBig12= 1.23D-07 1.16D-04. 6 vectors produced by pass 5 Test12= 2.77D-15 6.67D-09 XBig12= 1.01D-10 3.13D-06. 2 vectors produced by pass 6 Test12= 2.77D-15 6.67D-09 XBig12= 7.38D-14 7.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 83 with 15 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 (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.76917 -6.76890 -0.66560 -0.45870 -0.42529 Alpha occ. eigenvalues -- -0.38588 -0.37255 -0.32766 Alpha virt. eigenvalues -- -0.03054 0.07763 0.14100 0.14979 0.17577 Alpha virt. eigenvalues -- 0.20323 0.20778 0.27851 0.35776 0.36692 Alpha virt. eigenvalues -- 0.37057 0.42574 0.45711 0.66026 0.69803 Alpha virt. eigenvalues -- 0.73617 0.81552 0.82901 0.86513 0.91509 Alpha virt. eigenvalues -- 0.93939 0.96994 1.02268 1.19847 1.31979 Alpha virt. eigenvalues -- 1.47564 1.54772 1.58211 1.61133 1.74521 Alpha virt. eigenvalues -- 1.84682 1.88015 1.97208 1.99318 2.29247 Alpha virt. eigenvalues -- 2.29829 2.43484 2.43898 2.47748 2.49545 Alpha virt. eigenvalues -- 2.61974 2.71168 2.75795 2.76839 2.88485 Alpha virt. eigenvalues -- 2.99599 3.13347 3.16070 3.24081 3.29199 Alpha virt. eigenvalues -- 3.55651 3.62462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -6.76917 -6.76890 -0.66560 -0.45870 -0.42529 1 1 B 1S 0.70209 0.70210 -0.13536 -0.12837 0.00000 2 2S 0.04066 0.03994 0.22856 0.21277 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.26362 4 2PY -0.00104 -0.00215 -0.13094 0.12428 0.00000 5 2PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 6 3S -0.01968 -0.01907 0.12672 0.22871 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.05281 8 3PY 0.00092 0.00386 -0.00886 0.01872 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00667 -0.00649 0.00066 -0.00256 0.00000 11 4YY -0.00684 -0.00573 0.01465 -0.00873 0.00000 12 4ZZ -0.00669 -0.00689 -0.00670 0.01459 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.03464 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00043 -0.00020 0.05894 0.14852 0.00000 17 2S 0.00425 0.00212 0.02541 0.11413 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 19 3PY -0.00026 -0.00019 -0.00358 -0.00249 0.00000 20 3PZ -0.00031 -0.00022 -0.00418 -0.00744 0.00000 21 3 H 1S -0.00091 0.00000 0.17753 0.00000 0.26135 22 2S 0.00707 0.00000 0.08474 0.00000 0.26655 23 3PX 0.00013 0.00000 -0.01188 0.00000 -0.00749 24 3PY 0.00000 -0.00033 0.00000 0.00931 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00043 -0.00020 0.05896 0.14851 0.00000 27 2S 0.00425 0.00212 0.02541 0.11413 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 29 3PY -0.00026 -0.00019 -0.00358 -0.00249 0.00000 30 3PZ 0.00031 0.00022 0.00418 0.00744 0.00000 31 5 B 1S 0.70209 -0.70210 -0.13536 0.12837 0.00000 32 2S 0.04066 -0.03994 0.22856 -0.21277 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.26362 34 2PY 0.00104 -0.00215 0.13094 0.12428 0.00000 35 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00000 36 3S -0.01968 0.01907 0.12672 -0.22871 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.05281 38 3PY -0.00092 0.00386 0.00886 0.01872 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00667 0.00649 0.00066 0.00256 0.00000 41 4YY -0.00684 0.00573 0.01465 0.00873 0.00000 42 4ZZ -0.00669 0.00689 -0.00670 -0.01459 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.03464 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00043 0.00020 0.05894 -0.14852 0.00000 47 2S 0.00425 -0.00212 0.02541 -0.11413 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 49 3PY 0.00026 -0.00019 0.00358 -0.00249 0.00000 50 3PZ -0.00031 0.00022 -0.00418 0.00744 0.00000 51 7 H 1S -0.00043 0.00020 0.05896 -0.14851 0.00000 52 2S 0.00425 -0.00212 0.02541 -0.11413 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00369 54 3PY 0.00026 -0.00019 0.00358 -0.00249 0.00000 55 3PZ 0.00031 -0.00022 0.00418 -0.00744 0.00000 56 8 H 1S -0.00091 0.00000 0.17753 0.00000 -0.26135 57 2S 0.00707 0.00000 0.08474 0.00000 -0.26655 58 3PX -0.00013 0.00000 0.01188 0.00000 -0.00749 59 3PY 0.00000 -0.00033 0.00000 0.00931 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A2)--V (A1)--V Eigenvalues -- -0.38588 -0.37255 -0.32766 -0.03054 0.07763 1 1 B 1S -0.00003 -0.04155 0.00000 0.00000 0.03488 2 2S 0.00005 0.05501 -0.00001 0.00000 -0.06934 3 2PX 0.00000 0.00000 0.00000 0.39577 0.00000 4 2PY 0.00015 0.30328 0.00002 0.00000 0.22998 5 2PZ 0.29554 -0.00016 0.29310 0.00000 -0.00003 6 3S 0.00005 0.06712 -0.00001 0.00000 -0.40367 7 3PX 0.00000 0.00000 0.00000 0.56010 0.00000 8 3PY 0.00004 0.07126 0.00000 0.00000 0.70333 9 3PZ 0.11838 -0.00006 0.05519 0.00000 -0.00002 10 4XX 0.00000 -0.01159 0.00000 0.00000 0.02988 11 4YY 0.00000 -0.01452 0.00000 0.00000 -0.02723 12 4ZZ 0.00001 0.02479 0.00000 0.00000 -0.02304 13 4XY 0.00000 0.00000 0.00000 -0.00081 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00373 0.00000 0.01979 0.00000 0.00001 16 2 H 1S 0.15652 0.14514 0.18261 0.00000 -0.06125 17 2S 0.13108 0.15654 0.21815 0.00000 -0.29480 18 3PX 0.00000 0.00000 0.00000 0.01109 0.00000 19 3PY -0.00487 0.00048 -0.00423 0.00000 0.00449 20 3PZ -0.00385 -0.00600 -0.00386 0.00000 -0.00487 21 3 H 1S -0.00005 -0.11679 0.00000 0.00000 0.13391 22 2S -0.00003 -0.08023 0.00000 0.00000 1.33651 23 3PX 0.00000 0.00544 0.00000 0.00000 0.01097 24 3PY 0.00000 0.00000 0.00000 0.01801 0.00000 25 3PZ 0.00909 -0.00001 0.00000 0.00000 0.00000 26 4 H 1S -0.15638 0.14528 -0.18262 0.00000 -0.06129 27 2S -0.13093 0.15667 -0.21815 0.00000 -0.29489 28 3PX 0.00000 0.00000 0.00000 0.01109 0.00000 29 3PY 0.00487 0.00048 0.00423 0.00000 0.00449 30 3PZ -0.00385 0.00601 -0.00386 0.00000 0.00487 31 5 B 1S -0.00003 -0.04155 0.00000 0.00000 0.03488 32 2S 0.00005 0.05501 0.00001 0.00000 -0.06934 33 2PX 0.00000 0.00000 0.00000 -0.39577 0.00000 34 2PY -0.00015 -0.30328 0.00002 0.00000 -0.22998 35 2PZ 0.29554 -0.00016 -0.29310 0.00000 -0.00003 36 3S 0.00005 0.06712 0.00001 0.00000 -0.40367 37 3PX 0.00000 0.00000 0.00000 -0.56010 0.00000 38 3PY -0.00004 -0.07126 0.00000 0.00000 -0.70333 39 3PZ 0.11838 -0.00006 -0.05519 0.00000 -0.00002 40 4XX 0.00000 -0.01159 0.00000 0.00000 0.02988 41 4YY 0.00000 -0.01452 0.00000 0.00000 -0.02723 42 4ZZ 0.00001 0.02479 0.00000 0.00000 -0.02304 43 4XY 0.00000 0.00000 0.00000 -0.00081 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00373 0.00000 0.01979 0.00000 -0.00001 46 6 H 1S 0.15652 0.14514 -0.18261 0.00000 -0.06125 47 2S 0.13108 0.15654 -0.21815 0.00000 -0.29480 48 3PX 0.00000 0.00000 0.00000 -0.01109 0.00000 49 3PY 0.00487 -0.00048 -0.00423 0.00000 -0.00449 50 3PZ -0.00385 -0.00600 0.00386 0.00000 -0.00487 51 7 H 1S -0.15638 0.14528 0.18262 0.00000 -0.06129 52 2S -0.13093 0.15667 0.21815 0.00000 -0.29489 53 3PX 0.00000 0.00000 0.00000 -0.01109 0.00000 54 3PY -0.00487 -0.00048 0.00423 0.00000 -0.00449 55 3PZ -0.00385 0.00601 0.00386 0.00000 0.00487 56 8 H 1S -0.00005 -0.11679 0.00000 0.00000 0.13391 57 2S -0.00003 -0.08023 0.00000 0.00000 1.33651 58 3PX 0.00000 -0.00544 0.00000 0.00000 -0.01097 59 3PY 0.00000 0.00000 0.00000 -0.01801 0.00000 60 3PZ 0.00909 -0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.14100 0.14979 0.17577 0.20323 0.20778 1 1 B 1S 0.00000 -0.15411 -0.10634 -0.02005 0.00000 2 2S 0.00001 0.12636 0.26424 0.04035 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.09070 4 2PY -0.00006 -0.15401 0.03583 0.24697 0.00000 5 2PZ -0.23204 0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00009 2.42144 2.02156 0.17891 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.42481 8 3PY -0.00020 -1.00661 0.42562 1.56255 0.00000 9 3PZ -0.96184 0.00005 -0.00016 -0.00017 0.00000 10 4XX 0.00000 0.03482 0.00474 0.00619 0.00000 11 4YY 0.00001 -0.00238 0.05075 0.01256 0.00000 12 4ZZ 0.00000 0.00748 0.00958 -0.01968 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.04346 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ 0.05301 0.00000 -0.00001 0.00000 0.00000 16 2 H 1S 0.10287 -0.04389 -0.00519 -0.08159 0.00000 17 2S 1.03989 -0.58391 -1.06010 -0.98550 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.01286 19 3PY 0.01041 -0.00811 0.00938 0.01071 0.00000 20 3PZ -0.00017 -0.00179 -0.00502 -0.00971 0.00000 21 3 H 1S 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-0.00001 56 8 H 1S 0.00882 0.00921 0.00599 0.00000 0.00072 57 2S 0.00665 0.01319 0.00549 0.00000 0.00071 58 3PX 0.00021 -0.00003 0.00010 0.00000 0.00001 59 3PY 0.00036 0.00000 0.00002 0.00000 -0.00001 60 3PZ 0.00000 0.00000 0.00000 0.00031 0.00000 41 42 43 44 45 41 4YY 0.00116 42 4ZZ -0.00033 0.00193 43 4XY 0.00000 0.00000 0.00240 44 4XZ 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 46 6 H 1S -0.00095 0.00417 0.00000 0.00000 0.00235 47 2S -0.00225 0.00477 0.00000 0.00000 0.00086 48 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ -0.00004 0.00010 0.00000 0.00000 0.00005 51 7 H 1S -0.00095 0.00418 0.00000 0.00000 0.00235 52 2S -0.00225 0.00477 0.00000 0.00000 0.00086 53 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ -0.00004 0.00010 0.00000 0.00000 0.00005 56 8 H 1S 0.00182 -0.00056 0.00495 0.00000 0.00000 57 2S 0.00172 -0.00160 0.00206 0.00000 0.00000 58 3PX 0.00012 -0.00002 0.00012 0.00000 0.00000 59 3PY -0.00001 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 47 48 49 50 46 6 H 1S 0.20888 47 2S 0.13366 0.20594 48 3PX 0.00000 0.00000 0.00003 49 3PY 0.00000 0.00000 0.00000 0.00012 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 7 H 1S -0.00011 -0.00334 0.00000 0.00000 0.00001 52 2S -0.00334 -0.01530 0.00000 0.00000 0.00007 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 56 8 H 1S -0.00007 -0.00258 0.00001 0.00001 0.00000 57 2S -0.00124 -0.00625 0.00007 0.00003 -0.00001 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00008 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20889 52 2S 0.13366 0.20594 53 3PX 0.00000 0.00000 0.00003 54 3PY 0.00000 0.00000 0.00000 0.00012 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 56 8 H 1S -0.00007 -0.00258 0.00001 0.00001 0.00000 57 2S -0.00125 -0.00625 0.00007 0.00003 -0.00001 58 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00011 0.00000 0.00000 0.00000 60 3PZ 0.00001 0.00008 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.22693 57 2S 0.12385 0.16943 58 3PX 0.00000 0.00000 0.00045 59 3PY 0.00000 0.00000 0.00000 0.00017 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 B 1S 1.99167 2 2S 0.56151 3 2PX 0.31923 4 2PY 0.54225 5 2PZ 0.69213 6 3S 0.42932 7 3PX 0.07702 8 3PY 0.09304 9 3PZ 0.22732 10 4XX -0.00451 11 4YY 0.00737 12 4ZZ 0.01842 13 4XY 0.01976 14 4XZ 0.00000 15 4YZ 0.00904 16 2 H 1S 0.52212 17 2S 0.50170 18 3PX 0.00049 19 3PY 0.00187 20 3PZ 0.00398 21 3 H 1S 0.54013 22 2S 0.40568 23 3PX 0.00597 24 3PY 0.00209 25 3PZ 0.00226 26 4 H 1S 0.52212 27 2S 0.50168 28 3PX 0.00049 29 3PY 0.00187 30 3PZ 0.00398 31 5 B 1S 1.99167 32 2S 0.56151 33 2PX 0.31923 34 2PY 0.54225 35 2PZ 0.69213 36 3S 0.42932 37 3PX 0.07702 38 3PY 0.09304 39 3PZ 0.22732 40 4XX -0.00451 41 4YY 0.00737 42 4ZZ 0.01842 43 4XY 0.01976 44 4XZ 0.00000 45 4YZ 0.00904 46 6 H 1S 0.52212 47 2S 0.50170 48 3PX 0.00049 49 3PY 0.00187 50 3PZ 0.00398 51 7 H 1S 0.52212 52 2S 0.50168 53 3PX 0.00049 54 3PY 0.00187 55 3PZ 0.00398 56 8 H 1S 0.54013 57 2S 0.40568 58 3PX 0.00597 59 3PY 0.00209 60 3PZ 0.00226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620919 0.411137 0.204924 0.411144 0.171395 -0.020435 2 H 0.411137 0.682571 -0.009874 -0.021915 -0.020435 -0.003724 3 H 0.204924 -0.009874 0.644859 -0.009879 0.204924 -0.009874 4 H 0.411144 -0.021915 -0.009879 0.682571 -0.020441 0.002269 5 B 0.171395 -0.020435 0.204924 -0.020441 3.620919 0.411137 6 H -0.020435 -0.003724 -0.009874 0.002269 0.411137 0.682571 7 H -0.020441 0.002269 -0.009879 -0.003727 0.411144 -0.021915 8 H 0.204924 -0.009874 -0.059062 -0.009879 0.204924 -0.009874 7 8 1 B -0.020441 0.204924 2 H 0.002269 -0.009874 3 H -0.009879 -0.059062 4 H -0.003727 -0.009879 5 B 0.411144 0.204924 6 H -0.021915 -0.009874 7 H 0.682571 -0.009879 8 H -0.009879 0.644859 Mulliken charges: 1 1 B 0.016434 2 H -0.030153 3 H 0.043863 4 H -0.030144 5 B 0.016434 6 H -0.030153 7 H -0.030144 8 H 0.043863 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.043863 5 B 0.043863 APT charges: 1 1 B 0.456427 2 H -0.146924 3 H -0.162576 4 H -0.146927 5 B 0.456427 6 H -0.146924 7 H -0.146927 8 H -0.162576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.162576 5 B -0.162576 Electronic spatial extent (au): = 118.1957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5519 YY= -18.4961 ZZ= -17.4576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2833 YY= -1.6609 ZZ= -0.6224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0003 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0486 YYYY= -125.5322 ZZZZ= -44.3883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5841 XXZZ= -12.1220 YYZZ= -28.1436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.206267332836D+01 E-N=-1.850222336619D+02 KE= 5.269582245622D+01 Symmetry A1 KE= 2.630891545441D+01 Symmetry A2 KE= 1.019592320037D-21 Symmetry B1 KE= 1.396781326039D+00 Symmetry B2 KE= 2.499012567578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.769170 10.795723 2 (B2)--O -6.768898 10.798423 3 (A1)--O -0.665596 0.885476 4 (B2)--O -0.458698 0.911673 5 (B1)--O -0.425286 0.698391 6 (A1)--O -0.385885 0.676354 7 (A1)--O -0.372548 0.796904 8 (B2)--O -0.327664 0.784967 9 (A2)--V -0.030541 0.809179 10 (A1)--V 0.077627 0.722991 11 (A1)--V 0.141001 0.732482 12 (B2)--V 0.149793 1.245408 13 (A1)--V 0.175768 0.908301 14 (B2)--V 0.203227 0.728335 15 (B1)--V 0.207782 0.691514 16 (B2)--V 0.278511 1.019039 17 (A1)--V 0.357762 1.168758 18 (B1)--V 0.366916 1.410408 19 (A1)--V 0.370573 1.269261 20 (B2)--V 0.425737 1.604920 21 (A2)--V 0.457112 1.538222 22 (B2)--V 0.660259 1.308209 23 (A1)--V 0.698033 1.519491 24 (B2)--V 0.736170 1.602900 25 (A1)--V 0.815520 1.886450 26 (B1)--V 0.829013 1.894413 27 (A1)--V 0.865129 1.889814 28 (B2)--V 0.915090 2.124370 29 (B2)--V 0.939389 2.278348 30 (A1)--V 0.969937 2.231644 31 (B1)--V 1.022680 1.868313 32 (A2)--V 1.198470 2.048141 33 (A1)--V 1.319795 2.310887 34 (A2)--V 1.475635 2.405502 35 (A1)--V 1.547723 2.709233 36 (B2)--V 1.582107 2.649247 37 (B1)--V 1.611335 2.757190 38 (B2)--V 1.745213 2.714687 39 (A1)--V 1.846818 2.955153 40 (B2)--V 1.880150 3.057254 41 (B1)--V 1.972078 2.780547 42 (A1)--V 1.993179 2.793226 43 (B1)--V 2.292470 3.074985 44 (A2)--V 2.298288 3.084636 45 (A2)--V 2.434840 3.243801 46 (B2)--V 2.438983 3.301005 47 (A1)--V 2.477480 3.312193 48 (A1)--V 2.495448 3.332502 49 (B2)--V 2.619742 3.568216 50 (B1)--V 2.711684 3.573654 51 (B2)--V 2.757948 3.903061 52 (A1)--V 2.768394 3.971121 53 (A2)--V 2.884849 3.981931 54 (B1)--V 2.995992 4.176046 55 (A1)--V 3.133474 4.445026 56 (A1)--V 3.160703 4.396843 57 (B2)--V 3.240813 4.464943 58 (B2)--V 3.291992 4.610555 59 (A1)--V 3.556513 7.844474 60 (B2)--V 3.624623 7.634121 Total kinetic energy from orbitals= 5.269582245622D+01 Exact polarizability: 21.240 0.000 36.203 0.000 0.000 26.833 Approx polarizability: 30.573 0.000 46.246 0.000 0.000 33.937 ******************************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: Title Card Required 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) 1.99918 -6.67621 2 B 1 S Val( 2S) 0.86141 -0.06667 3 B 1 S Ryd( 3S) 0.00031 0.74343 4 B 1 S Ryd( 4S) 0.00001 3.50236 5 B 1 px Val( 2p) 0.48435 0.00768 6 B 1 px Ryd( 3p) 0.00054 0.39712 7 B 1 py Val( 2p) 0.76540 0.02234 8 B 1 py Ryd( 3p) 0.00137 0.38768 9 B 1 pz Val( 2p) 1.04352 0.05640 10 B 1 pz Ryd( 3p) 0.00168 0.53873 11 B 1 dxy Ryd( 3d) 0.00198 1.84489 12 B 1 dxz Ryd( 3d) 0.00000 1.43864 13 B 1 dyz Ryd( 3d) 0.00058 1.96008 14 B 1 dx2y2 Ryd( 3d) 0.00018 1.66042 15 B 1 dz2 Ryd( 3d) 0.00135 2.07488 16 H 2 S Val( 1S) 0.98382 0.01558 17 H 2 S Ryd( 2S) 0.00041 0.73835 18 H 2 px Ryd( 2p) 0.00001 2.22232 19 H 2 py Ryd( 2p) 0.00010 2.45364 20 H 2 pz Ryd( 2p) 0.00029 2.75936 21 H 3 S Val( 1S) 0.86667 -0.00597 22 H 3 S Ryd( 2S) 0.00125 0.70498 23 H 3 px Ryd( 2p) 0.00082 2.67463 24 H 3 py Ryd( 2p) 0.00003 2.60870 25 H 3 pz Ryd( 2p) 0.00012 2.15505 26 H 4 S Val( 1S) 0.98382 0.01560 27 H 4 S Ryd( 2S) 0.00041 0.73834 28 H 4 px Ryd( 2p) 0.00001 2.22232 29 H 4 py Ryd( 2p) 0.00010 2.45357 30 H 4 pz Ryd( 2p) 0.00029 2.75951 31 B 5 S Cor( 1S) 1.99918 -6.67621 32 B 5 S Val( 2S) 0.86141 -0.06667 33 B 5 S Ryd( 3S) 0.00031 0.74343 34 B 5 S Ryd( 4S) 0.00001 3.50236 35 B 5 px Val( 2p) 0.48435 0.00768 36 B 5 px Ryd( 3p) 0.00054 0.39712 37 B 5 py Val( 2p) 0.76540 0.02234 38 B 5 py Ryd( 3p) 0.00137 0.38768 39 B 5 pz Val( 2p) 1.04352 0.05640 40 B 5 pz Ryd( 3p) 0.00168 0.53873 41 B 5 dxy Ryd( 3d) 0.00198 1.84489 42 B 5 dxz Ryd( 3d) 0.00000 1.43864 43 B 5 dyz Ryd( 3d) 0.00058 1.96008 44 B 5 dx2y2 Ryd( 3d) 0.00018 1.66042 45 B 5 dz2 Ryd( 3d) 0.00135 2.07488 46 H 6 S Val( 1S) 0.98382 0.01558 47 H 6 S Ryd( 2S) 0.00041 0.73835 48 H 6 px Ryd( 2p) 0.00001 2.22232 49 H 6 py Ryd( 2p) 0.00010 2.45364 50 H 6 pz Ryd( 2p) 0.00029 2.75936 51 H 7 S Val( 1S) 0.98382 0.01560 52 H 7 S Ryd( 2S) 0.00041 0.73834 53 H 7 px Ryd( 2p) 0.00001 2.22232 54 H 7 py Ryd( 2p) 0.00010 2.45357 55 H 7 pz Ryd( 2p) 0.00029 2.75951 56 H 8 S Val( 1S) 0.86667 -0.00597 57 H 8 S Ryd( 2S) 0.00125 0.70498 58 H 8 px Ryd( 2p) 0.00082 2.67463 59 H 8 py Ryd( 2p) 0.00003 2.60870 60 H 8 pz Ryd( 2p) 0.00012 2.15505 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.16185 1.99918 3.15468 0.00799 5.16185 H 2 0.01537 0.00000 0.98382 0.00081 0.98463 H 3 0.13110 0.00000 0.86667 0.00223 0.86890 H 4 0.01537 0.00000 0.98382 0.00081 0.98463 B 5 -0.16185 1.99918 3.15468 0.00799 5.16185 H 6 0.01537 0.00000 0.98382 0.00081 0.98463 H 7 0.01537 0.00000 0.98382 0.00081 0.98463 H 8 0.13110 0.00000 0.86667 0.00223 0.86890 ======================================================================= * Total * 0.00000 3.99835 11.97798 0.02367 16.00000 Natural Population -------------------------------------------------------- Core 3.99835 ( 99.9588% 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) H 2 1S( 0.98) H 3 1S( 0.87) H 4 1S( 0.98) B 5 [core]2S( 0.86)2p( 2.29) H 6 1S( 0.98) H 7 1S( 0.98) H 8 1S( 0.87) 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 13.70117 2.29883 2 4 0 2 2 4 0.68 2(2) 1.90 13.70117 2.29883 2 4 0 2 2 4 0.68 3(1) 1.80 13.70117 2.29883 2 4 0 2 2 4 0.68 4(2) 1.80 13.70117 2.29883 2 4 0 2 2 4 0.68 5(1) 1.70 13.70117 2.29883 2 4 0 2 2 4 0.68 6(2) 1.70 13.70117 2.29883 2 4 0 2 2 4 0.68 7(1) 1.60 13.70117 2.29883 2 4 0 2 2 4 0.68 8(2) 1.60 13.70117 2.29883 2 4 0 2 2 4 0.68 9(1) 1.50 13.70117 2.29883 2 4 0 2 2 4 0.68 10(2) 1.50 13.70117 2.29883 2 4 0 2 2 4 0.68 11(1) 1.90 13.70117 2.29883 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 9.70282 ( 80.857% of 12) ================== ============================ Total Lewis 13.70117 ( 85.632% of 16) ----------------------------------------------------- Valence non-Lewis 2.29002 ( 14.313% of 16) Rydberg non-Lewis 0.00881 ( 0.055% of 16) ================== ============================ Total non-Lewis 2.29883 ( 14.368% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99198) BD ( 1) B 1 - H 2 ( 50.71%) 0.7121* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 0.4254 0.0142 0.7066 -0.0217 0.0000 0.0000 0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 -0.0099 -0.0165 2. (1.99198) BD ( 1) B 1 - H 4 ( 50.71%) 0.7121* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 0.4253 0.0142 -0.7067 0.0217 0.0000 0.0000 -0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 -0.0099 0.0166 3. (1.99198) BD ( 1) B 5 - H 6 ( 50.71%) 0.7121* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 -0.4254 -0.0142 0.7066 -0.0217 0.0000 0.0000 -0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 0.0099 -0.0165 4. (1.99198) BD ( 1) B 5 - H 7 ( 50.71%) 0.7121* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) -0.0002 0.5643 0.0060 0.0005 0.0000 0.0000 -0.4253 -0.0142 -0.7067 0.0217 0.0000 0.0000 0.0145 -0.0005 0.0197 ( 49.29%) 0.7021* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0000 0.0099 0.0166 5. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.64877) LP*( 1) B 1 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0000 0.6023 -0.0164 -0.0014 0.0000 0.0000 -0.7974 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0295 8. (0.48686) 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 0.9974 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0637 0.0000 0.0000 0.0000 0.0000 9. (0.86745) LP ( 1) H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 -0.0300 0.0000 0.0000 10. (0.64877) LP*( 1) B 5 s( 36.31%)p 1.75( 63.58%)d 0.00( 0.11%) 0.0000 0.6023 -0.0164 -0.0014 0.0000 0.0000 0.7974 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0295 11. (0.48686) LP*( 2) B 5 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.9974 0.0332 0.0000 0.0000 0.0000 0.0000 0.0637 0.0000 0.0000 0.0000 0.0000 12. (0.86745) LP ( 1) H 8 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0000 0.0300 0.0000 0.0000 13. (0.00110) RY*( 1) B 1 s( 6.19%)p14.53( 89.98%)d 0.62( 3.82%) 0.0000 -0.0125 0.2332 -0.0859 0.0000 0.0000 -0.0270 0.9482 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0524 0.1884 14. (0.00097) RY*( 2) B 1 s( 0.00%)p 1.00( 82.72%)d 0.21( 17.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0364 0.9088 0.0000 0.0000 -0.4157 0.0000 -0.0001 15. (0.00000) RY*( 3) B 1 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 16. (0.00000) RY*( 4) B 1 s( 57.41%)p 0.16( 9.17%)d 0.58( 33.41%) 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( 0.41%)d99.99( 99.59%) 19. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 21. (0.00001) RY*( 9) B 1 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 22. (0.00000) RY*(10) B 1 s( 37.07%)p 0.00( 0.05%)d 1.70( 62.88%) 23. (0.00042) RY*( 1) H 2 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 -0.0525 0.1277 24. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 3) H 2 s( 0.28%)p99.99( 99.72%) 26. (0.00001) RY*( 4) H 2 s( 1.66%)p59.12( 98.34%) 27. (0.00125) RY*( 1) H 3 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 -0.0767 0.0000 0.0000 28. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.0000 1.0000 29. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 4) H 3 s( 0.68%)p99.99( 99.32%) 31. (0.00042) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 -0.0525 -0.1277 32. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 3) H 4 s( 0.28%)p99.99( 99.72%) 34. (0.00001) RY*( 4) H 4 s( 1.66%)p59.12( 98.34%) 35. (0.00110) RY*( 1) B 5 s( 6.19%)p14.53( 89.98%)d 0.62( 3.82%) 0.0000 -0.0125 0.2332 -0.0859 0.0000 0.0000 0.0270 -0.9482 0.0000 0.0003 0.0000 0.0000 0.0001 -0.0524 0.1884 36. (0.00097) RY*( 2) B 5 s( 0.00%)p 1.00( 82.72%)d 0.21( 17.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0364 0.9088 0.0000 0.0000 0.4157 0.0000 -0.0001 37. (0.00000) RY*( 3) B 5 s( 99.30%)p 0.01( 0.67%)d 0.00( 0.03%) 38. (0.00000) RY*( 4) B 5 s( 57.41%)p 0.16( 9.17%)d 0.58( 33.41%) 39. (0.00000) RY*( 5) B 5 s( 0.00%)p 1.00(100.00%) 40. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 41. (0.00000) RY*( 7) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 43. (0.00001) RY*( 9) B 5 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 44. (0.00000) RY*(10) B 5 s( 37.07%)p 0.00( 0.05%)d 1.70( 62.88%) 45. (0.00042) RY*( 1) H 6 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 0.0525 0.1277 46. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 3) H 6 s( 0.28%)p99.99( 99.72%) 48. (0.00001) RY*( 4) H 6 s( 1.66%)p59.12( 98.34%) 49. (0.00042) RY*( 1) H 7 s( 98.09%)p 0.02( 1.91%) 0.0008 0.9904 0.0000 0.0525 -0.1277 50. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 3) H 7 s( 0.28%)p99.99( 99.72%) 52. (0.00001) RY*( 4) H 7 s( 1.66%)p59.12( 98.34%) 53. (0.00125) RY*( 1) H 8 s( 99.41%)p 0.01( 0.59%) -0.0023 0.9971 0.0767 0.0000 0.0000 54. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 55. (0.00003) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4) H 8 s( 0.68%)p99.99( 99.32%) 57. (0.00469) BD*( 1) B 1 - H 2 ( 49.29%) 0.7021* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 -0.4254 -0.0142 -0.7066 0.0217 0.0000 0.0000 -0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 0.0099 0.0165 58. (0.00469) BD*( 1) B 1 - H 4 ( 49.29%) 0.7021* B 1 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 -0.4253 -0.0142 0.7067 -0.0217 0.0000 0.0000 0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 0.0099 -0.0166 59. (0.00469) BD*( 1) B 5 - H 6 ( 49.29%) 0.7021* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 0.4254 0.0142 -0.7066 0.0217 0.0000 0.0000 0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 -0.0099 0.0165 60. (0.00469) BD*( 1) B 5 - H 7 ( 49.29%) 0.7021* B 5 s( 31.85%)p 2.14( 68.09%)d 0.00( 0.06%) 0.0002 -0.5643 -0.0060 -0.0005 0.0000 0.0000 0.4253 0.0142 0.7067 -0.0217 0.0000 0.0000 -0.0145 0.0005 -0.0197 ( 50.71%) -0.7121* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 0.0000 -0.0099 -0.0166 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 2 29.1 90.0 32.7 90.0 3.6 -- -- -- 2. BD ( 1) B 1 - H 4 150.9 90.0 147.3 90.0 3.6 -- -- -- 3. BD ( 1) B 5 - H 6 29.1 270.0 32.7 270.0 3.6 -- -- -- 4. BD ( 1) B 5 - H 7 150.9 270.0 147.3 270.0 3.6 -- -- -- 7. LP*( 1) B 1 -- -- 90.0 270.0 -- -- -- -- 8. LP*( 2) B 1 -- -- 90.0 0.0 -- -- -- -- 10. LP*( 1) B 5 -- -- 90.0 90.0 -- -- -- -- 11. LP*( 2) B 5 -- -- 90.0 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 2 / 7. LP*( 1) B 1 5.15 0.42 0.051 2. BD ( 1) B 1 - H 4 / 7. LP*( 1) B 1 5.15 0.42 0.051 5. CR ( 1) B 1 / 7. LP*( 1) B 1 9.32 6.68 0.271 5. CR ( 1) B 1 / 23. RY*( 1) H 2 0.54 7.43 0.057 5. CR ( 1) B 1 / 31. RY*( 1) H 4 0.54 7.43 0.057 7. LP*( 1) B 1 / 13. RY*( 1) B 1 11.91 0.51 0.123 7. LP*( 1) B 1 / 15. RY*( 3) B 1 1.06 3.47 0.095 7. LP*( 1) B 1 / 16. RY*( 4) B 1 2.51 1.12 0.083 8. LP*( 2) B 1 / 17. RY*( 5) B 1 10.94 0.36 0.114 8. LP*( 2) B 1 / 18. RY*( 6) B 1 4.33 1.80 0.160 from unit 1 to unit 2 1. BD ( 1) B 1 - H 2 / 9. LP ( 1) H 3 4.03 0.42 0.049 2. BD ( 1) B 1 - H 4 / 9. LP ( 1) H 3 4.04 0.42 0.049 5. CR ( 1) B 1 / 9. LP ( 1) H 3 4.23 6.67 0.199 5. CR ( 1) B 1 / 27. RY*( 1) H 3 0.58 7.39 0.059 7. LP*( 1) B 1 / 27. RY*( 1) H 3 6.91 0.72 0.110 7. LP*( 1) B 1 / 29. RY*( 3) H 3 0.41 2.61 0.051 7. LP*( 1) B 1 / 30. RY*( 4) H 3 0.17 2.66 0.033 8. LP*( 2) B 1 / 27. RY*( 1) H 3 5.33 0.69 0.110 8. LP*( 2) B 1 / 29. RY*( 3) H 3 0.44 2.58 0.061 8. LP*( 2) B 1 / 30. RY*( 4) H 3 0.12 2.63 0.032 from unit 1 to unit 3 1. BD ( 1) B 1 - H 2 / 10. LP*( 1) B 5 1.91 0.42 0.031 1. BD ( 1) B 1 - H 2 / 35. RY*( 1) B 5 0.53 0.94 0.020 1. BD ( 1) B 1 - H 2 / 36. RY*( 2) B 5 0.26 1.21 0.016 1. BD ( 1) B 1 - H 2 / 49. RY*( 1) H 7 0.05 1.18 0.007 1. BD ( 1) B 1 - H 2 / 59. BD*( 1) B 5 - H 6 0.14 0.88 0.010 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) B 5 - H 7 1.70 0.88 0.035 2. BD ( 1) B 1 - H 4 / 10. LP*( 1) B 5 1.91 0.42 0.031 2. BD ( 1) B 1 - H 4 / 35. RY*( 1) B 5 0.53 0.94 0.020 2. BD ( 1) B 1 - H 4 / 36. RY*( 2) B 5 0.26 1.21 0.016 2. BD ( 1) B 1 - H 4 / 45. RY*( 1) H 6 0.05 1.18 0.007 2. BD ( 1) B 1 - H 4 / 59. BD*( 1) B 5 - H 6 1.71 0.88 0.035 2. BD ( 1) B 1 - H 4 / 60. BD*( 1) B 5 - H 7 0.14 0.88 0.010 5. CR ( 1) B 1 / 10. LP*( 1) B 5 8.37 6.68 0.257 5. CR ( 1) B 1 / 35. RY*( 1) B 5 1.27 7.19 0.085 5. CR ( 1) B 1 / 59. BD*( 1) B 5 - H 6 0.19 7.13 0.033 5. CR ( 1) B 1 / 60. BD*( 1) B 5 - H 7 0.19 7.13 0.033 7. LP*( 1) B 1 / 35. RY*( 1) B 5 3.08 0.51 0.062 7. LP*( 1) B 1 / 37. RY*( 3) B 5 0.06 3.47 0.023 7. LP*( 1) B 1 / 38. RY*( 4) B 5 0.36 1.12 0.031 7. LP*( 1) B 1 / 43. RY*( 9) B 5 1.61 1.65 0.081 7. LP*( 1) B 1 / 44. RY*( 10) B 5 0.11 1.59 0.020 7. LP*( 1) B 1 / 45. RY*( 1) H 6 0.08 0.76 0.012 7. LP*( 1) B 1 / 49. RY*( 1) H 7 0.08 0.76 0.012 7. LP*( 1) B 1 / 59. BD*( 1) B 5 - H 6 1.95 0.46 0.047 7. LP*( 1) B 1 / 60. BD*( 1) B 5 - H 7 1.95 0.46 0.047 8. LP*( 2) B 1 / 39. RY*( 5) B 5 0.11 0.36 0.012 8. LP*( 2) B 1 / 40. RY*( 6) B 5 0.35 1.80 0.045 from unit 1 to unit 4 1. BD ( 1) B 1 - H 2 / 12. LP ( 1) H 8 4.03 0.42 0.049 2. BD ( 1) B 1 - H 4 / 12. LP ( 1) H 8 4.04 0.42 0.049 5. CR ( 1) B 1 / 12. LP ( 1) H 8 4.23 6.67 0.199 5. CR ( 1) B 1 / 53. RY*( 1) H 8 0.58 7.39 0.059 7. LP*( 1) B 1 / 53. RY*( 1) H 8 6.91 0.72 0.110 7. LP*( 1) B 1 / 55. RY*( 3) H 8 0.41 2.61 0.051 7. LP*( 1) B 1 / 56. RY*( 4) H 8 0.17 2.66 0.033 8. LP*( 2) B 1 / 53. RY*( 1) H 8 5.33 0.69 0.110 8. LP*( 2) B 1 / 55. RY*( 3) H 8 0.44 2.58 0.061 8. LP*( 2) B 1 / 56. RY*( 4) H 8 0.12 2.63 0.032 from unit 2 to unit 1 9. LP ( 1) H 3 / 8. LP*( 2) B 1 1475.80 0.03 0.230 9. LP ( 1) H 3 / 13. RY*( 1) B 1 1.01 0.52 0.031 9. LP ( 1) H 3 / 15. RY*( 3) B 1 0.42 3.48 0.052 9. LP ( 1) H 3 / 16. RY*( 4) B 1 0.48 1.12 0.031 9. LP ( 1) H 3 / 17. RY*( 5) B 1 3.54 0.39 0.051 9. LP ( 1) H 3 / 18. RY*( 6) B 1 3.15 1.83 0.103 9. LP ( 1) H 3 / 21. RY*( 9) B 1 0.48 1.66 0.038 9. LP ( 1) H 3 / 22. RY*( 10) B 1 0.39 1.60 0.034 9. LP ( 1) H 3 / 57. BD*( 1) B 1 - H 2 0.74 0.46 0.025 9. LP ( 1) H 3 / 58. BD*( 1) B 1 - H 4 0.75 0.46 0.025 within unit 2 9. LP ( 1) H 3 / 27. RY*( 1) H 3 50.51 0.72 0.258 9. LP ( 1) H 3 / 30. RY*( 4) H 3 1.20 2.66 0.077 from unit 2 to unit 3 9. LP ( 1) H 3 / 11. LP*( 2) B 5 1475.80 0.03 0.230 9. LP ( 1) H 3 / 35. RY*( 1) B 5 1.01 0.52 0.031 9. LP ( 1) H 3 / 37. RY*( 3) B 5 0.42 3.48 0.052 9. LP ( 1) H 3 / 38. RY*( 4) B 5 0.48 1.12 0.031 9. LP ( 1) H 3 / 39. RY*( 5) B 5 3.54 0.39 0.051 9. LP ( 1) H 3 / 40. RY*( 6) B 5 3.15 1.83 0.103 9. LP ( 1) H 3 / 43. RY*( 9) B 5 0.48 1.66 0.038 9. LP ( 1) H 3 / 44. RY*( 10) B 5 0.39 1.60 0.034 9. LP ( 1) H 3 / 59. BD*( 1) B 5 - H 6 0.74 0.46 0.025 9. LP ( 1) H 3 / 60. BD*( 1) B 5 - H 7 0.75 0.46 0.025 from unit 2 to unit 4 9. LP ( 1) H 3 / 53. RY*( 1) H 8 0.27 0.72 0.019 9. LP ( 1) H 3 / 56. RY*( 4) H 8 0.09 2.66 0.022 from unit 3 to unit 1 3. BD ( 1) B 5 - H 6 / 7. LP*( 1) B 1 1.91 0.42 0.031 3. BD ( 1) B 5 - H 6 / 13. RY*( 1) B 1 0.53 0.94 0.020 3. BD ( 1) B 5 - H 6 / 14. RY*( 2) B 1 0.26 1.21 0.016 3. BD ( 1) B 5 - H 6 / 31. RY*( 1) H 4 0.05 1.18 0.007 3. BD ( 1) B 5 - H 6 / 57. BD*( 1) B 1 - H 2 0.14 0.88 0.010 3. BD ( 1) B 5 - H 6 / 58. BD*( 1) B 1 - H 4 1.70 0.88 0.035 4. BD ( 1) B 5 - H 7 / 7. LP*( 1) B 1 1.91 0.42 0.031 4. BD ( 1) B 5 - H 7 / 13. RY*( 1) B 1 0.53 0.94 0.020 4. BD ( 1) B 5 - H 7 / 14. RY*( 2) B 1 0.26 1.21 0.016 4. BD ( 1) B 5 - H 7 / 23. RY*( 1) H 2 0.05 1.18 0.007 4. BD ( 1) B 5 - H 7 / 57. BD*( 1) B 1 - H 2 1.71 0.88 0.035 4. BD ( 1) B 5 - H 7 / 58. BD*( 1) B 1 - H 4 0.14 0.88 0.010 6. CR ( 1) B 5 / 7. LP*( 1) B 1 8.37 6.68 0.257 6. CR ( 1) B 5 / 13. RY*( 1) B 1 1.27 7.19 0.085 6. CR ( 1) B 5 / 57. BD*( 1) B 1 - H 2 0.19 7.13 0.033 6. CR ( 1) B 5 / 58. BD*( 1) B 1 - H 4 0.19 7.13 0.033 10. LP*( 1) B 5 / 13. RY*( 1) B 1 3.08 0.51 0.062 10. LP*( 1) B 5 / 15. RY*( 3) B 1 0.06 3.47 0.023 10. LP*( 1) B 5 / 16. RY*( 4) B 1 0.36 1.12 0.031 10. LP*( 1) B 5 / 21. RY*( 9) B 1 1.61 1.65 0.081 10. LP*( 1) B 5 / 22. RY*( 10) B 1 0.11 1.59 0.020 10. LP*( 1) B 5 / 23. RY*( 1) H 2 0.08 0.76 0.012 10. LP*( 1) B 5 / 31. RY*( 1) H 4 0.08 0.76 0.012 10. LP*( 1) B 5 / 57. BD*( 1) B 1 - H 2 1.95 0.46 0.047 10. LP*( 1) B 5 / 58. BD*( 1) B 1 - H 4 1.95 0.46 0.047 11. LP*( 2) B 5 / 17. RY*( 5) B 1 0.11 0.36 0.012 11. LP*( 2) B 5 / 18. RY*( 6) B 1 0.35 1.80 0.045 from unit 3 to unit 2 3. BD ( 1) B 5 - H 6 / 9. LP ( 1) H 3 4.03 0.42 0.049 4. BD ( 1) B 5 - H 7 / 9. LP ( 1) H 3 4.04 0.42 0.049 6. CR ( 1) B 5 / 9. LP ( 1) H 3 4.23 6.67 0.199 6. CR ( 1) B 5 / 27. RY*( 1) H 3 0.58 7.39 0.059 10. LP*( 1) B 5 / 27. RY*( 1) H 3 6.91 0.72 0.110 10. LP*( 1) B 5 / 29. RY*( 3) H 3 0.41 2.61 0.051 10. LP*( 1) B 5 / 30. RY*( 4) H 3 0.17 2.66 0.033 11. LP*( 2) B 5 / 27. RY*( 1) H 3 5.33 0.69 0.110 11. LP*( 2) B 5 / 29. RY*( 3) H 3 0.44 2.58 0.061 11. LP*( 2) B 5 / 30. RY*( 4) H 3 0.12 2.63 0.032 within unit 3 3. BD ( 1) B 5 - H 6 / 10. LP*( 1) B 5 5.15 0.42 0.051 4. BD ( 1) B 5 - H 7 / 10. LP*( 1) B 5 5.15 0.42 0.051 6. CR ( 1) B 5 / 10. LP*( 1) B 5 9.32 6.68 0.271 6. CR ( 1) B 5 / 45. RY*( 1) H 6 0.54 7.43 0.057 6. CR ( 1) B 5 / 49. RY*( 1) H 7 0.54 7.43 0.057 10. LP*( 1) B 5 / 35. RY*( 1) B 5 11.91 0.51 0.123 10. LP*( 1) B 5 / 37. RY*( 3) B 5 1.06 3.47 0.095 10. LP*( 1) B 5 / 38. RY*( 4) B 5 2.51 1.12 0.083 11. LP*( 2) B 5 / 39. RY*( 5) B 5 10.94 0.36 0.114 11. LP*( 2) B 5 / 40. RY*( 6) B 5 4.33 1.80 0.160 from unit 3 to unit 4 3. BD ( 1) B 5 - H 6 / 12. LP ( 1) H 8 4.03 0.42 0.049 4. BD ( 1) B 5 - H 7 / 12. LP ( 1) H 8 4.04 0.42 0.049 6. CR ( 1) B 5 / 12. LP ( 1) H 8 4.23 6.67 0.199 6. CR ( 1) B 5 / 53. RY*( 1) H 8 0.58 7.39 0.059 10. LP*( 1) B 5 / 53. RY*( 1) H 8 6.91 0.72 0.110 10. LP*( 1) B 5 / 55. RY*( 3) H 8 0.41 2.61 0.051 10. LP*( 1) B 5 / 56. RY*( 4) H 8 0.17 2.66 0.033 11. LP*( 2) B 5 / 53. RY*( 1) H 8 5.33 0.69 0.110 11. LP*( 2) B 5 / 55. RY*( 3) H 8 0.44 2.58 0.061 11. LP*( 2) B 5 / 56. RY*( 4) H 8 0.12 2.63 0.032 from unit 4 to unit 1 12. LP ( 1) H 8 / 8. LP*( 2) B 1 1475.80 0.03 0.230 12. LP ( 1) H 8 / 13. RY*( 1) B 1 1.01 0.52 0.031 12. LP ( 1) H 8 / 15. RY*( 3) B 1 0.42 3.48 0.052 12. LP ( 1) H 8 / 16. RY*( 4) B 1 0.48 1.12 0.031 12. LP ( 1) H 8 / 17. RY*( 5) B 1 3.54 0.39 0.051 12. LP ( 1) H 8 / 18. RY*( 6) B 1 3.15 1.83 0.103 12. LP ( 1) H 8 / 21. RY*( 9) B 1 0.48 1.66 0.038 12. LP ( 1) H 8 / 22. RY*( 10) B 1 0.39 1.60 0.034 12. LP ( 1) H 8 / 57. BD*( 1) B 1 - H 2 0.74 0.46 0.025 12. LP ( 1) H 8 / 58. BD*( 1) B 1 - H 4 0.75 0.46 0.025 from unit 4 to unit 2 12. LP ( 1) H 8 / 27. RY*( 1) H 3 0.27 0.72 0.019 12. LP ( 1) H 8 / 30. RY*( 4) H 3 0.09 2.66 0.022 from unit 4 to unit 3 12. LP ( 1) H 8 / 11. LP*( 2) B 5 1475.80 0.03 0.230 12. LP ( 1) H 8 / 35. RY*( 1) B 5 1.01 0.52 0.031 12. LP ( 1) H 8 / 37. RY*( 3) B 5 0.42 3.48 0.052 12. LP ( 1) H 8 / 38. RY*( 4) B 5 0.48 1.12 0.031 12. LP ( 1) H 8 / 39. RY*( 5) B 5 3.54 0.39 0.051 12. LP ( 1) H 8 / 40. RY*( 6) B 5 3.15 1.83 0.103 12. LP ( 1) H 8 / 43. RY*( 9) B 5 0.48 1.66 0.038 12. LP ( 1) H 8 / 44. RY*( 10) B 5 0.39 1.60 0.034 12. LP ( 1) H 8 / 59. BD*( 1) B 5 - H 6 0.74 0.46 0.025 12. LP ( 1) H 8 / 60. BD*( 1) B 5 - H 7 0.75 0.46 0.025 within unit 4 12. LP ( 1) H 8 / 53. RY*( 1) H 8 50.51 0.72 0.258 12. LP ( 1) H 8 / 56. RY*( 4) H 8 1.20 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 2 1.99198 -0.42383 7(g),9(r),12(r),10(r),60(r) 35(r),36(r),59(r),49(r) 2. BD ( 1) B 1 - H 4 1.99198 -0.42383 7(g),9(r),12(r),10(r),59(r) 35(r),36(r),60(r),45(r) 5. CR ( 1) B 1 1.99917 -6.67649 7(g),10(r),9(r),12(r),35(r) 27(r),53(r),23(v),31(v) 59(r),60(r) 7. LP*( 1) B 1 0.64877 0.00104 10(r),9(r),12(r),13(g),27(r) 53(r),35(r),16(g),59(r) 60(r),43(r),15(g),29(r) 55(r),38(r),30(r),56(r) 44(r),45(r),49(r),37(r) 8. LP*( 2) B 1 0.48686 0.02787 11(r),9(r),12(r),17(g),27(r) 53(r),18(g),29(r),55(r) 40(r),30(r),56(r),39(r) 13. RY*( 1) B 1 0.00110 0.51529 14. RY*( 2) B 1 0.00097 0.78881 15. RY*( 3) B 1 0.00000 3.47501 16. RY*( 4) B 1 0.00000 1.11679 17. RY*( 5) B 1 0.00000 0.38995 18. RY*( 6) B 1 0.00000 1.83187 19. RY*( 7) B 1 0.00000 1.43864 20. RY*( 8) B 1 0.00000 1.70674 21. RY*( 9) B 1 0.00001 1.65359 22. RY*( 10) B 1 0.00000 1.59294 23. RY*( 1) H 2 0.00042 0.75660 24. RY*( 2) H 2 0.00001 2.22232 25. RY*( 3) H 2 0.00000 2.44824 26. RY*( 4) H 2 0.00001 2.74356 31. RY*( 1) H 4 0.00042 0.75660 32. RY*( 2) H 4 0.00001 2.22232 33. RY*( 3) H 4 0.00000 2.44817 34. RY*( 4) H 4 0.00001 2.74371 57. BD*( 1) B 1 - H 2 0.00469 0.45721 58. BD*( 1) B 1 - H 4 0.00469 0.45725 ------------------------------- Total Lewis 5.98313 ( 83.9019%) Valence non-Lewis 1.14501 ( 16.0565%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 1 7.13110 (100.0000%) Charge unit 1 -0.13110 Molecular unit 2 (H) 9. LP ( 1) H 3 0.86745 -0.00260 12(r),7(r),10(r),8(r),11(r) 27(g),17(r),39(r),18(r) 40(r),30(g),13(r),35(r) 58(r),60(r),57(r),59(r) 21(r),43(r),16(r),38(r) 15(r),37(r),22(r),44(r) 53(r),56(r) 27. RY*( 1) H 3 0.00125 0.71767 28. RY*( 2) H 3 0.00012 2.15505 29. RY*( 3) H 3 0.00003 2.60870 30. RY*( 4) H 3 0.00003 2.65857 ------------------------------- Total Lewis 0.86745 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 2 0.86890 (100.0000%) Charge unit 2 0.13110 Molecular unit 3 (H2B) 3. BD ( 1) B 5 - H 6 1.99198 -0.42383 10(g),9(r),12(r),7(r),58(r) 13(r),14(r),57(r),31(r) 4. BD ( 1) B 5 - H 7 1.99198 -0.42383 10(g),9(r),12(r),7(r),57(r) 13(r),14(r),58(r),23(r) 6. CR ( 1) B 5 1.99917 -6.67649 10(g),7(r),9(r),12(r),13(r) 27(r),53(r),45(v),49(v) 57(r),58(r) 10. LP*( 1) B 5 0.64877 0.00104 7(r),9(r),12(r),35(g),27(r) 53(r),13(r),38(g),57(r) 58(r),21(r),37(g),29(r) 55(r),16(r),30(r),56(r) 22(r),23(r),31(r),15(r) 11. LP*( 2) B 5 0.48686 0.02787 8(r),9(r),12(r),39(g),27(r) 53(r),40(g),29(r),55(r) 18(r),30(r),56(r),17(r) 35. RY*( 1) B 5 0.00110 0.51529 36. RY*( 2) B 5 0.00097 0.78881 37. RY*( 3) B 5 0.00000 3.47501 38. RY*( 4) B 5 0.00000 1.11679 39. RY*( 5) B 5 0.00000 0.38995 40. RY*( 6) B 5 0.00000 1.83187 41. RY*( 7) B 5 0.00000 1.43864 42. RY*( 8) B 5 0.00000 1.70674 43. RY*( 9) B 5 0.00001 1.65359 44. RY*( 10) B 5 0.00000 1.59294 45. RY*( 1) H 6 0.00042 0.75660 46. RY*( 2) H 6 0.00001 2.22232 47. RY*( 3) H 6 0.00000 2.44824 48. RY*( 4) H 6 0.00001 2.74356 49. RY*( 1) H 7 0.00042 0.75660 50. RY*( 2) H 7 0.00001 2.22232 51. RY*( 3) H 7 0.00000 2.44817 52. RY*( 4) H 7 0.00001 2.74371 59. BD*( 1) B 5 - H 6 0.00469 0.45721 60. BD*( 1) B 5 - H 7 0.00469 0.45725 ------------------------------- Total Lewis 5.98313 ( 83.9019%) Valence non-Lewis 1.14501 ( 16.0565%) Rydberg non-Lewis 0.00296 ( 0.0415%) ------------------------------- Total unit 3 7.13110 (100.0000%) Charge unit 3 -0.13110 Molecular unit 4 (H) 12. LP ( 1) H 8 0.86745 -0.00260 9(r),7(r),10(r),8(r),11(r) 53(g),17(r),39(r),18(r) 40(r),56(g),13(r),35(r) 58(r),60(r),57(r),59(r) 21(r),43(r),16(r),38(r) 15(r),37(r),22(r),44(r) 27(r),30(r) 53. RY*( 1) H 8 0.00125 0.71767 54. RY*( 2) H 8 0.00012 2.15505 55. RY*( 3) H 8 0.00003 2.60870 56. RY*( 4) H 8 0.00003 2.65857 ------------------------------- Total Lewis 0.86745 ( 99.8336%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00145 ( 0.1664%) ------------------------------- Total unit 4 0.86890 (100.0000%) Charge unit 4 0.13110 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0005 0.0007 6.2441 8.6483 13.6303 Low frequencies --- 357.8271 801.9480 849.2371 Diagonal vibrational polarizability: 0.7087081 6.0205222 3.6384459 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 A2 Frequencies -- 357.8271 801.9480 849.2371 Red. masses -- 1.0084 4.4739 1.0078 Frc consts -- 0.0761 1.6952 0.4282 IR Inten -- 14.2634 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.01 0.00 0.42 0.00 0.00 0.00 0.00 2 1 0.00 -0.34 0.19 0.00 0.39 0.02 0.50 0.00 0.00 3 1 0.00 0.00 -0.44 -0.13 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.34 0.19 0.00 0.39 -0.02 -0.50 0.00 0.00 5 5 0.00 0.00 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 6 1 0.00 0.34 0.19 0.00 -0.39 0.02 -0.50 0.00 0.00 7 1 0.00 -0.34 0.19 0.00 -0.39 -0.02 0.50 0.00 0.00 8 1 0.00 0.00 -0.44 0.13 0.00 0.00 0.00 0.00 0.00 4 5 6 A2 B2 A1 Frequencies -- 889.3525 943.9401 963.0453 Red. masses -- 1.4860 1.4031 1.1038 Frc consts -- 0.6925 0.7366 0.6031 IR Inten -- 0.0000 0.0000 0.5676 Atom AN X Y Z X Y Z X Y Z 1 5 0.15 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.07 2 1 -0.49 0.00 0.00 0.00 0.47 -0.13 0.00 -0.30 0.11 3 1 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.54 4 1 -0.48 0.00 0.00 0.00 -0.47 -0.13 0.00 0.30 0.11 5 5 -0.15 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.07 6 1 0.49 0.00 0.00 0.00 0.47 0.13 0.00 0.30 0.11 7 1 0.48 0.00 0.00 0.00 -0.47 0.13 0.00 -0.30 0.11 8 1 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.54 7 8 9 B1 B1 B2 Frequencies -- 997.9529 1035.6601 1204.3946 Red. masses -- 1.1134 1.0078 1.1245 Frc consts -- 0.6533 0.6369 0.9611 IR Inten -- 21.3407 0.0000 73.8091 Atom AN X Y Z X Y Z X Y Z 1 5 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 2 1 0.48 0.00 0.00 0.28 0.00 0.00 0.00 -0.42 0.27 3 1 -0.17 0.00 0.00 0.00 0.00 0.59 0.00 0.00 0.00 4 1 0.48 0.00 0.00 -0.28 0.00 0.00 0.00 -0.42 -0.27 5 5 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 6 1 0.48 0.00 0.00 0.28 0.00 0.00 0.00 -0.42 -0.27 7 1 0.48 0.00 0.00 -0.28 0.00 0.00 0.00 -0.42 0.27 8 1 -0.17 0.00 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 10 11 12 A1 B2 A2 Frequencies -- 1210.6498 1720.9131 1858.0813 Red. masses -- 1.0991 1.0676 1.0317 Frc consts -- 0.9491 1.8628 2.0987 IR Inten -- 0.0000 449.9189 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.07 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 2 1 0.00 0.42 -0.27 0.00 -0.05 0.00 0.11 0.00 0.00 3 1 0.06 0.00 0.00 0.00 0.70 0.00 0.00 0.69 0.00 4 1 0.00 0.42 0.27 0.00 -0.05 0.00 0.11 0.00 0.00 5 5 0.00 0.07 0.00 0.00 -0.05 0.00 -0.03 0.00 0.00 6 1 0.00 -0.42 -0.27 0.00 -0.05 0.00 -0.11 0.00 0.00 7 1 0.00 -0.42 0.27 0.00 -0.05 0.00 -0.11 0.00 0.00 8 1 -0.06 0.00 0.00 0.00 0.70 0.00 0.00 -0.69 0.00 13 14 15 B1 A1 B2 Frequencies -- 2009.0688 2196.5062 2628.9060 Red. masses -- 1.1210 1.0154 1.0455 Frc consts -- 2.6658 2.8864 4.2570 IR Inten -- 19.8054 0.0000 144.5441 Atom AN X Y Z X Y Z X Y Z 1 5 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 2 1 0.06 0.00 0.00 0.00 0.00 0.06 0.00 -0.24 -0.44 3 1 0.70 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.00 0.00 0.00 0.00 -0.06 0.00 -0.24 0.44 5 5 -0.08 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 6 1 0.06 0.00 0.00 0.00 0.00 0.06 0.00 -0.24 0.44 7 1 0.06 0.00 0.00 0.00 0.00 -0.06 0.00 -0.24 -0.44 8 1 0.70 0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 B2 A1 Frequencies -- 2642.2775 2720.5361 2733.6995 Red. masses -- 1.0534 1.1308 1.1302 Frc consts -- 4.3330 4.9313 4.9762 IR Inten -- 0.0001 0.0001 173.3171 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 2 1 0.00 0.24 0.43 0.00 0.24 0.43 0.00 -0.24 -0.43 3 1 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.24 -0.43 0.00 -0.24 0.43 0.00 0.24 -0.43 5 5 0.00 0.05 0.00 0.00 0.00 0.08 0.00 0.00 0.08 6 1 0.00 -0.24 0.43 0.00 0.24 -0.43 0.00 0.24 -0.43 7 1 0.00 -0.24 -0.43 0.00 -0.24 -0.43 0.00 -0.24 -0.43 8 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 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 -- 22.38520 99.04756 107.75435 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 3.86924 0.87447 0.80381 Rotational constants (GHZ): 80.62206 18.22096 16.74866 Zero-point vibrational energy 166065.6 (Joules/Mol) 39.69062 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 514.83 1153.82 1221.86 1279.58 1358.12 (Kelvin) 1385.61 1435.83 1490.08 1732.85 1741.85 2476.01 2673.36 2890.60 3160.28 3782.40 3801.64 3914.24 3933.18 Zero-point correction= 0.063251 (Hartree/Particle) Thermal correction to Energy= 0.066830 Thermal correction to Enthalpy= 0.067774 Thermal correction to Gibbs Free Energy= 0.040784 Sum of electronic and zero-point Energies= -53.231472 Sum of electronic and thermal Energies= -53.227894 Sum of electronic and thermal Enthalpies= -53.226950 Sum of electronic and thermal Free Energies= -53.253939 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.936 11.312 56.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.931 Rotational 0.889 2.981 18.730 Vibrational 40.159 5.351 2.144 Vibration 1 0.733 1.559 1.132 Q Log10(Q) Ln(Q) Total Bot 0.174075D-18 -18.759263 -43.194799 Total V=0 0.215840D+11 10.334132 23.795219 Vib (Bot) 0.107668D-28 -28.967915 -66.701089 Vib (Bot) 1 0.512972D+00 -0.289906 -0.667534 Vib (V=0) 0.133500D+01 0.125480 0.288929 Vib (V=0) 1 0.121634D+01 0.085054 0.195845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.584408D+07 6.766716 15.580939 Rotational 0.276654D+04 3.441936 7.925351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000025630 0.000056706 -0.000051955 2 1 -0.000003652 -0.000006578 0.000009318 3 1 0.000006484 -0.000000957 -0.000004312 4 1 0.000007616 -0.000018022 0.000016775 5 5 0.000026461 -0.000056704 0.000051539 6 1 -0.000009677 0.000006539 -0.000002652 7 1 -0.000008938 0.000018018 -0.000016114 8 1 0.000007335 0.000000997 -0.000002599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056706 RMS 0.000024901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018163 RMS 0.000011579 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 0.03017 0.04299 0.05138 0.05344 Eigenvalues --- 0.05576 0.05735 0.06639 0.07959 0.08266 Eigenvalues --- 0.10014 0.10423 0.12334 0.20089 0.25043 Eigenvalues --- 0.25157 0.25386 0.25602 Angle between quadratic step and forces= 30.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012693 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.54D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24717 0.00000 0.00000 0.00001 0.00001 2.24718 R2 2.48662 -0.00002 0.00000 -0.00009 -0.00009 2.48653 R3 2.24712 0.00001 0.00000 0.00006 0.00006 2.24718 R4 2.48662 -0.00002 0.00000 -0.00009 -0.00009 2.48653 R5 2.48662 -0.00002 0.00000 -0.00009 -0.00009 2.48653 R6 2.24717 0.00000 0.00000 0.00001 0.00001 2.24718 R7 2.24712 0.00001 0.00000 0.00006 0.00006 2.24718 R8 2.48662 -0.00002 0.00000 -0.00009 -0.00009 2.48653 A1 1.90358 0.00000 0.00000 -0.00004 -0.00004 1.90354 A2 2.12629 -0.00002 0.00000 -0.00037 -0.00037 2.12592 A3 1.90358 0.00000 0.00000 -0.00004 -0.00004 1.90354 A4 1.90334 0.00001 0.00000 0.00020 0.00020 1.90354 A5 1.66844 0.00002 0.00000 0.00016 0.00016 1.66860 A6 1.90334 0.00001 0.00000 0.00020 0.00020 1.90354 A7 1.47315 -0.00002 0.00000 -0.00016 -0.00016 1.47299 A8 1.90358 0.00000 0.00000 -0.00004 -0.00004 1.90354 A9 1.90334 0.00001 0.00000 0.00020 0.00020 1.90354 A10 1.66844 0.00002 0.00000 0.00016 0.00016 1.66860 A11 2.12629 -0.00002 0.00000 -0.00037 -0.00037 2.12592 A12 1.90358 0.00000 0.00000 -0.00004 -0.00004 1.90354 A13 1.90334 0.00001 0.00000 0.00020 0.00020 1.90354 A14 1.47315 -0.00002 0.00000 -0.00016 -0.00016 1.47299 D1 1.96172 0.00001 0.00000 0.00013 0.00013 1.96185 D2 -1.96163 -0.00001 0.00000 -0.00022 -0.00022 -1.96185 D3 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D4 -1.96172 -0.00001 0.00000 -0.00013 -0.00013 -1.96185 D5 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D6 1.96163 0.00001 0.00000 0.00022 0.00022 1.96185 D7 -1.96172 -0.00001 0.00000 -0.00013 -0.00013 -1.96185 D8 1.96163 0.00001 0.00000 0.00022 0.00022 1.96185 D9 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 1.96172 0.00001 0.00000 0.00013 0.00013 1.96185 D12 -1.96163 -0.00001 0.00000 -0.00022 -0.00022 -1.96185 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.761154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3159 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1891 -DE/DX = 0.0 ! ! R4 R(1,8) 1.3159 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3159 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1892 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1891 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3159 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0669 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8272 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.0669 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0532 -DE/DX = 0.0 ! ! A5 A(3,1,8) 95.5947 -DE/DX = 0.0 ! ! A6 A(4,1,8) 109.0532 -DE/DX = 0.0 ! ! A7 A(1,3,5) 84.4053 -DE/DX = 0.0 ! ! A8 A(3,5,6) 109.0669 -DE/DX = 0.0 ! ! A9 A(3,5,7) 109.0532 -DE/DX = 0.0 ! ! A10 A(3,5,8) 95.5947 -DE/DX = 0.0 ! ! A11 A(6,5,7) 121.8272 -DE/DX = 0.0 ! ! A12 A(6,5,8) 109.0669 -DE/DX = 0.0 ! ! A13 A(7,5,8) 109.0532 -DE/DX = 0.0 ! ! A14 A(1,8,5) 84.4053 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 112.398 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -112.393 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) -0.0067 -DE/DX = 0.0 ! ! D4 D(2,1,8,5) -112.398 -DE/DX = 0.0 ! ! D5 D(3,1,8,5) 0.0067 -DE/DX = 0.0 ! ! D6 D(4,1,8,5) 112.393 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) -112.398 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) 112.393 -DE/DX = 0.0 ! ! D9 D(1,3,5,8) 0.0067 -DE/DX = 0.0 ! ! D10 D(3,5,8,1) -0.0067 -DE/DX = 0.0 ! ! D11 D(6,5,8,1) 112.398 -DE/DX = 0.0 ! ! D12 D(7,5,8,1) -112.393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B2H6|AF2115|25-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|B,-4.1117934743,0.1322544246,-0. 5008075898|H,-2.9966605357,-0.2694837524,-0.5965371873|H,-4.0924896016 ,1.4471576456,-0.4543912276|H,-4.8555559115,-0.2747272089,0.3329802387 |B,-4.6797992915,1.3688765935,-1.6293112266|H,-3.9362032541,1.77602233 06,-2.4632035886|H,-5.7949476347,1.7704501379,-1.533386168|H,-4.699239 6576,0.0539729753,-1.6756593231||Version=EM64W-G09RevD.01|State=1-A1|H F=-53.2947233|RMSD=6.700e-010|RMSF=2.490e-005|ZeroPoint=0.063251|Therm al=0.0668296|Dipole=0.0000174,0.,-0.0000087|DipoleDeriv=0.3852159,-0.1 278592,0.0655656,-0.1278616,0.5025259,-0.254662,0.0655683,-0.2546631,0 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8727,-0.00202862,0.01008134,0.13691607,-0.03217269,-0.01752958,-0.0753 9710,-0.00036017,-0.00149410,0.00021010,-0.00470561,-0.00642836,-0.013 13661,-0.00313631,-0.00250652,-0.00676941,-0.00624505,-0.00990335,-0.0 2352178,0.00129434,0.01228219,0.00281744,0.00087270,0.00478099,0.00207 502,0.04445280,0.02079872,0.11372234||0.00002563,-0.00005671,0.0000519 5,0.00000365,0.00000658,-0.00000932,-0.00000648,0.00000096,0.00000431, -0.00000762,0.00001802,-0.00001678,-0.00002646,0.00005670,-0.00005154, 0.00000968,-0.00000654,0.00000265,0.00000894,-0.00001802,0.00001611,-0 .00000734,-0.00000100,0.00000260|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 25 15:10:08 2016.