Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5592. 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 21-Nov-2013 ****************************************** %chk=H:\3rdyearminiproject\checkpoint_8396011.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------------- 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=-5,116=2/1,2,3; 4//1; 5/5=2,6=9,38=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=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=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; ----------- B6H6 energy ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 H 0.37663 -1.04408 -2.17996 H 0.2854 -2.17163 1.08938 H -0.37665 1.04407 2.17996 H -0.28539 2.17163 -1.08938 B -1.2038 -0.21168 -0.10659 B -0.18887 0.52364 1.09334 B -0.14315 1.08916 -0.54636 B 0.14313 -1.08916 0.54636 B 0.18889 -0.52364 -1.09334 B 1.2038 0.21167 0.10659 H 2.4002 0.42204 0.21254 H -2.4002 -0.42204 -0.21254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.2194 estimate D2E/DX2 ! ! R2 R(2,8) 1.2194 estimate D2E/DX2 ! ! R3 R(3,6) 1.2194 estimate D2E/DX2 ! ! R4 R(4,7) 1.2194 estimate D2E/DX2 ! ! R5 R(5,6) 1.7351 estimate D2E/DX2 ! ! R6 R(5,7) 1.7351 estimate D2E/DX2 ! ! R7 R(5,8) 1.7351 estimate D2E/DX2 ! ! R8 R(5,9) 1.7351 estimate D2E/DX2 ! ! R9 R(5,12) 1.2194 estimate D2E/DX2 ! ! R10 R(6,7) 1.7351 estimate D2E/DX2 ! ! R11 R(6,8) 1.7351 estimate D2E/DX2 ! ! R12 R(6,10) 1.7351 estimate D2E/DX2 ! ! R13 R(7,9) 1.7351 estimate D2E/DX2 ! ! R14 R(7,10) 1.7351 estimate D2E/DX2 ! ! R15 R(8,9) 1.7351 estimate D2E/DX2 ! ! R16 R(8,10) 1.7351 estimate D2E/DX2 ! ! R17 R(9,10) 1.7351 estimate D2E/DX2 ! ! R18 R(10,11) 1.2194 estimate D2E/DX2 ! ! A1 A(6,5,9) 89.999 estimate D2E/DX2 ! ! A2 A(6,5,12) 135.0009 estimate D2E/DX2 ! ! A3 A(7,5,8) 89.9997 estimate D2E/DX2 ! ! A4 A(7,5,12) 134.9994 estimate D2E/DX2 ! ! A5 A(8,5,12) 135.0009 estimate D2E/DX2 ! ! A6 A(9,5,12) 135.0001 estimate D2E/DX2 ! ! A7 A(3,6,5) 134.9973 estimate D2E/DX2 ! ! A8 A(3,6,7) 134.9991 estimate D2E/DX2 ! ! A9 A(3,6,8) 135.0007 estimate D2E/DX2 ! ! A10 A(3,6,10) 135.0021 estimate D2E/DX2 ! ! A11 A(5,6,10) 90.0006 estimate D2E/DX2 ! ! A12 A(7,6,8) 90.0002 estimate D2E/DX2 ! ! A13 A(4,7,5) 135.0008 estimate D2E/DX2 ! ! A14 A(4,7,6) 135.0007 estimate D2E/DX2 ! ! A15 A(4,7,9) 134.9994 estimate D2E/DX2 ! ! A16 A(4,7,10) 134.9986 estimate D2E/DX2 ! ! A17 A(5,7,10) 90.0005 estimate D2E/DX2 ! ! A18 A(6,7,9) 89.9999 estimate D2E/DX2 ! ! A19 A(2,8,5) 134.9999 estimate D2E/DX2 ! ! A20 A(2,8,6) 134.9998 estimate D2E/DX2 ! ! A21 A(2,8,9) 135.0003 estimate D2E/DX2 ! ! A22 A(2,8,10) 134.9994 estimate D2E/DX2 ! ! A23 A(5,8,10) 90.0006 estimate D2E/DX2 ! ! A24 A(6,8,9) 89.9999 estimate D2E/DX2 ! ! A25 A(1,9,5) 135.0004 estimate D2E/DX2 ! ! A26 A(1,9,7) 135.0011 estimate D2E/DX2 ! ! A27 A(1,9,8) 134.9989 estimate D2E/DX2 ! ! A28 A(1,9,10) 134.9988 estimate D2E/DX2 ! ! A29 A(5,9,10) 90.0008 estimate D2E/DX2 ! ! A30 A(7,9,8) 90.0 estimate D2E/DX2 ! ! A31 A(6,10,9) 89.9996 estimate D2E/DX2 ! ! A32 A(6,10,11) 134.9994 estimate D2E/DX2 ! ! A33 A(7,10,8) 89.9991 estimate D2E/DX2 ! ! A34 A(7,10,11) 135.0011 estimate D2E/DX2 ! ! A35 A(8,10,11) 134.9998 estimate D2E/DX2 ! ! A36 A(9,10,11) 135.001 estimate D2E/DX2 ! ! D1 D(9,5,6,3) 179.9989 estimate D2E/DX2 ! ! D2 D(9,5,6,10) -0.0001 estimate D2E/DX2 ! ! D3 D(12,5,6,3) 0.0001 estimate D2E/DX2 ! ! D4 D(12,5,6,10) -179.9989 estimate D2E/DX2 ! ! D5 D(8,5,7,4) 179.9992 estimate D2E/DX2 ! ! D6 D(8,5,7,10) 0.0003 estimate D2E/DX2 ! ! D7 D(12,5,7,4) -0.0005 estimate D2E/DX2 ! ! D8 D(12,5,7,10) -179.9994 estimate D2E/DX2 ! ! D9 D(7,5,8,2) 179.9995 estimate D2E/DX2 ! ! D10 D(7,5,8,10) -0.0003 estimate D2E/DX2 ! ! D11 D(12,5,8,2) -0.0008 estimate D2E/DX2 ! ! D12 D(12,5,8,10) 179.9994 estimate D2E/DX2 ! ! D13 D(6,5,9,1) 179.9985 estimate D2E/DX2 ! ! D14 D(6,5,9,10) 0.0001 estimate D2E/DX2 ! ! D15 D(12,5,9,1) -0.0027 estimate D2E/DX2 ! ! D16 D(12,5,9,10) 179.9989 estimate D2E/DX2 ! ! D17 D(3,6,7,4) 0.0054 estimate D2E/DX2 ! ! D18 D(3,6,7,9) -179.9968 estimate D2E/DX2 ! ! D19 D(8,6,7,4) -179.9986 estimate D2E/DX2 ! ! D20 D(8,6,7,9) -0.0009 estimate D2E/DX2 ! ! D21 D(3,6,8,2) -0.0042 estimate D2E/DX2 ! ! D22 D(3,6,8,9) 179.9968 estimate D2E/DX2 ! ! D23 D(7,6,8,2) 179.9999 estimate D2E/DX2 ! ! D24 D(7,6,8,9) 0.0009 estimate D2E/DX2 ! ! D25 D(3,6,10,9) -179.9989 estimate D2E/DX2 ! ! D26 D(3,6,10,11) 0.002 estimate D2E/DX2 ! ! D27 D(5,6,10,9) 0.0001 estimate D2E/DX2 ! ! D28 D(5,6,10,11) -179.999 estimate D2E/DX2 ! ! D29 D(4,7,9,1) -0.0008 estimate D2E/DX2 ! ! D30 D(4,7,9,8) 179.9986 estimate D2E/DX2 ! ! D31 D(6,7,9,1) -179.9986 estimate D2E/DX2 ! ! D32 D(6,7,9,8) 0.0009 estimate D2E/DX2 ! ! D33 D(4,7,10,8) -179.9992 estimate D2E/DX2 ! ! D34 D(4,7,10,11) 0.0021 estimate D2E/DX2 ! ! D35 D(5,7,10,8) -0.0003 estimate D2E/DX2 ! ! D36 D(5,7,10,11) -179.999 estimate D2E/DX2 ! ! D37 D(2,8,9,1) -0.0004 estimate D2E/DX2 ! ! D38 D(2,8,9,7) -179.9999 estimate D2E/DX2 ! ! D39 D(6,8,9,1) 179.9986 estimate D2E/DX2 ! ! D40 D(6,8,9,7) -0.0009 estimate D2E/DX2 ! ! D41 D(2,8,10,7) -179.9995 estimate D2E/DX2 ! ! D42 D(2,8,10,11) -0.0008 estimate D2E/DX2 ! ! D43 D(5,8,10,7) 0.0003 estimate D2E/DX2 ! ! D44 D(5,8,10,11) 179.999 estimate D2E/DX2 ! ! D45 D(1,9,10,6) -179.9985 estimate D2E/DX2 ! ! D46 D(1,9,10,11) 0.0007 estimate D2E/DX2 ! ! D47 D(5,9,10,6) -0.0001 estimate D2E/DX2 ! ! D48 D(5,9,10,11) 179.999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.376632 -1.044076 -2.179959 2 1 0 0.285395 -2.171632 1.089378 3 1 0 -0.376645 1.044070 2.179960 4 1 0 -0.285385 2.171633 -1.089379 5 5 0 -1.203800 -0.211675 -0.106589 6 5 0 -0.188874 0.523639 1.093340 7 5 0 -0.143146 1.089160 -0.546361 8 5 0 0.143133 -1.089160 0.546363 9 5 0 0.188887 -0.523635 -1.093340 10 5 0 1.203800 0.211672 0.106586 11 1 0 2.400196 0.422037 0.212538 12 1 0 -2.400196 -0.422036 -0.212536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.459519 0.000000 3 H 4.892512 3.459538 0.000000 4 H 3.459540 4.892517 3.459524 0.000000 5 B 2.736699 2.736690 2.736674 2.736699 0.000000 6 B 3.673148 2.736683 1.219364 2.736688 1.735105 7 B 2.736696 3.673153 2.736673 1.219364 1.735096 8 B 2.736674 1.219364 2.736691 3.673153 1.735095 9 B 1.219364 2.736689 3.673148 2.736680 1.735100 10 B 2.736676 2.736692 2.736708 2.736686 2.453814 11 H 3.459529 3.459530 3.459555 3.459540 3.673176 12 H 3.459546 3.459547 3.459518 3.459537 1.219360 6 7 8 9 10 6 B 0.000000 7 B 1.735086 0.000000 8 B 1.735089 2.453789 0.000000 9 B 2.453784 1.735091 1.735090 0.000000 10 B 1.735093 1.735105 1.735103 1.735093 0.000000 11 H 2.736680 2.736708 2.736693 2.736695 1.219362 12 H 2.736706 2.736682 2.736696 2.736693 3.673175 11 12 11 H 0.000000 12 H 4.892536 0.000000 Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.389953 -1.107934 -2.145830 2 1 0 0.283769 -2.137555 1.155212 3 1 0 -0.389966 1.107928 2.145831 4 1 0 -0.283759 2.137556 -1.155213 5 5 0 -1.202829 -0.217201 -0.106428 6 5 0 -0.195555 0.555666 1.076223 7 5 0 -0.142331 1.072069 -0.579379 8 5 0 0.142318 -1.072069 0.579381 9 5 0 0.195568 -0.555662 -1.076223 10 5 0 1.202830 0.217198 0.106426 11 1 0 2.398261 0.433056 0.212218 12 1 0 -2.398261 -0.433055 -0.212216 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5897480 5.5897017 5.5896872 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 150.3746213353 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in canonical form, NReq=53724602. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -152.657655070 A.U. after 12 cycles NFock= 12 Conv=0.26D-09 -V/T= 2.0095 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 Alpha occ. eigenvalues -- -6.31402 -0.31229 -0.08046 -0.08046 -0.08046 Alpha occ. eigenvalues -- -0.02657 -0.00404 -0.00404 0.08872 0.08872 Alpha occ. eigenvalues -- 0.08872 0.16377 0.16377 0.16377 Alpha virt. eigenvalues -- 0.46037 0.46037 0.46037 0.46812 0.51823 Alpha virt. eigenvalues -- 0.51823 0.51823 0.53732 0.53732 0.58761 Alpha virt. eigenvalues -- 0.58762 0.58762 0.63311 0.63311 0.63312 Alpha virt. eigenvalues -- 0.73136 0.75035 0.75035 0.75035 0.85634 Alpha virt. eigenvalues -- 0.85634 0.87265 0.87265 0.87265 0.89529 Alpha virt. eigenvalues -- 0.89529 0.89530 0.90470 0.90471 1.02132 Alpha virt. eigenvalues -- 1.02133 1.02133 1.12306 1.15622 1.15622 Alpha virt. eigenvalues -- 1.15622 1.22289 1.22289 1.22290 1.25014 Alpha virt. eigenvalues -- 1.33908 1.33908 1.56032 1.56033 1.56033 Alpha virt. eigenvalues -- 1.58825 1.58826 1.67917 1.75931 1.75931 Alpha virt. eigenvalues -- 1.75932 1.76366 1.76367 1.76367 2.00272 Alpha virt. eigenvalues -- 2.00272 2.00272 2.04875 2.04875 2.04875 Alpha virt. eigenvalues -- 2.11688 2.11689 2.28598 2.28598 2.40997 Alpha virt. eigenvalues -- 2.40997 2.40997 2.41416 2.41416 2.41417 Alpha virt. eigenvalues -- 2.48101 2.48552 2.48553 2.48553 2.64941 Alpha virt. eigenvalues -- 2.64941 2.65871 2.65871 2.65871 2.71908 Alpha virt. eigenvalues -- 2.85781 2.85782 2.85782 2.87609 2.87609 Alpha virt. eigenvalues -- 2.87609 3.08089 3.08089 3.08089 3.37759 Alpha virt. eigenvalues -- 3.46691 3.46691 3.46691 3.68729 3.68729 Alpha virt. eigenvalues -- 4.25387 4.25387 4.25388 4.39534 4.43936 Alpha virt. eigenvalues -- 4.43937 Beta occ. eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 Beta occ. eigenvalues -- -6.31402 -0.31229 -0.08046 -0.08046 -0.08046 Beta occ. eigenvalues -- -0.02657 -0.00404 -0.00404 0.08872 0.08872 Beta occ. eigenvalues -- 0.08872 0.16377 0.16377 0.16377 Beta virt. eigenvalues -- 0.46037 0.46037 0.46037 0.46812 0.51823 Beta virt. eigenvalues -- 0.51823 0.51823 0.53732 0.53732 0.58761 Beta virt. eigenvalues -- 0.58762 0.58762 0.63311 0.63311 0.63312 Beta virt. eigenvalues -- 0.73136 0.75035 0.75035 0.75035 0.85634 Beta virt. eigenvalues -- 0.85634 0.87265 0.87265 0.87265 0.89529 Beta virt. eigenvalues -- 0.89529 0.89530 0.90470 0.90471 1.02132 Beta virt. eigenvalues -- 1.02133 1.02133 1.12306 1.15622 1.15622 Beta virt. eigenvalues -- 1.15622 1.22289 1.22289 1.22290 1.25014 Beta virt. eigenvalues -- 1.33908 1.33908 1.56032 1.56033 1.56033 Beta virt. eigenvalues -- 1.58825 1.58826 1.67917 1.75931 1.75931 Beta virt. eigenvalues -- 1.75932 1.76366 1.76367 1.76367 2.00272 Beta virt. eigenvalues -- 2.00272 2.00272 2.04875 2.04875 2.04875 Beta virt. eigenvalues -- 2.11688 2.11689 2.28598 2.28598 2.40997 Beta virt. eigenvalues -- 2.40997 2.40997 2.41416 2.41416 2.41417 Beta virt. eigenvalues -- 2.48101 2.48552 2.48553 2.48553 2.64941 Beta virt. eigenvalues -- 2.64941 2.65871 2.65871 2.65871 2.71908 Beta virt. eigenvalues -- 2.85781 2.85782 2.85782 2.87609 2.87609 Beta virt. eigenvalues -- 2.87609 3.08089 3.08089 3.08089 3.37759 Beta virt. eigenvalues -- 3.46691 3.46691 3.46691 3.68729 3.68729 Beta virt. eigenvalues -- 4.25387 4.25387 4.25388 4.39534 4.43936 Beta virt. eigenvalues -- 4.43937 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 1 1 H 1S -0.00070 0.00000 0.00000 0.00057 0.00018 2 2S -0.00274 0.00000 0.00000 0.00108 0.00230 3 3PX 0.00006 -0.00024 0.00003 -0.00003 -0.00002 4 3PY -0.00016 -0.00004 -0.00021 0.00009 0.00006 5 3PZ -0.00032 -0.00002 0.00011 0.00016 0.00011 6 2 H 1S -0.00070 0.00000 0.00057 0.00000 0.00024 7 2S -0.00274 0.00000 0.00108 0.00000 0.00317 8 3PX 0.00004 -0.00024 -0.00002 0.00004 -0.00002 9 3PY -0.00032 -0.00004 0.00016 -0.00011 0.00015 10 3PZ 0.00017 -0.00002 -0.00009 -0.00021 -0.00008 11 3 H 1S -0.00070 0.00000 0.00000 -0.00057 0.00018 12 2S -0.00274 0.00000 0.00000 -0.00108 0.00230 13 3PX -0.00006 -0.00024 0.00003 -0.00003 0.00002 14 3PY 0.00016 -0.00004 -0.00021 0.00009 -0.00006 15 3PZ 0.00032 -0.00002 0.00011 0.00016 -0.00011 16 4 H 1S -0.00070 0.00000 -0.00057 0.00000 0.00024 17 2S -0.00274 0.00000 -0.00108 0.00000 0.00317 18 3PX -0.00004 -0.00024 -0.00002 0.00004 0.00002 19 3PY 0.00032 -0.00004 0.00016 -0.00011 -0.00015 20 3PZ -0.00017 -0.00002 -0.00009 -0.00021 0.00008 21 5 B 1S 0.40646 -0.70274 -0.00023 0.00057 0.57108 22 2S 0.02688 -0.04361 -0.00001 0.00004 0.03536 23 2PX 0.00160 -0.00101 -0.00003 -0.00004 0.00095 24 2PY 0.00029 -0.00018 0.00024 0.00012 0.00017 25 2PZ 0.00014 -0.00009 -0.00013 0.00024 0.00008 26 3S -0.00391 0.03348 0.00001 -0.00003 -0.04662 27 3PX -0.00551 0.01209 -0.00059 -0.00082 -0.02333 28 3PY -0.00100 0.00218 0.00446 0.00229 -0.00421 29 3PZ -0.00049 0.00107 -0.00239 0.00448 -0.00206 30 4XX -0.00293 0.00543 0.00007 0.00009 -0.00399 31 4YY -0.00355 0.00579 -0.00009 -0.00005 -0.00487 32 4ZZ -0.00357 0.00580 0.00003 -0.00005 -0.00488 33 4XY 0.00013 -0.00008 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-0.00004 -0.00007 54 2PY -0.00143 0.00005 -0.00090 0.00013 0.00050 55 2PZ 0.00077 0.00002 0.00049 0.00024 -0.00027 56 3S -0.00385 0.00001 -0.03349 0.00011 0.02702 57 3PX -0.00065 0.00499 -0.00143 -0.00081 0.00160 58 3PY 0.00489 0.00090 0.01078 0.00227 -0.01206 59 3PZ -0.00264 0.00045 -0.00581 0.00449 0.00652 60 4XX -0.00356 -0.00007 -0.00580 0.00003 0.00297 61 4YY -0.00305 0.00010 -0.00551 0.00026 0.00240 62 4ZZ -0.00341 -0.00002 -0.00572 -0.00024 0.00260 63 4XY -0.00008 0.00030 -0.00004 -0.00007 0.00011 64 4XZ 0.00004 -0.00017 0.00002 -0.00001 0.00000 65 4YZ -0.00032 0.00000 -0.00018 0.00020 0.00019 66 8 B 1S 0.40567 0.00014 -0.70271 0.00239 -0.33166 67 2S 0.02683 0.00001 -0.04361 0.00015 -0.02054 68 2PX -0.00019 0.00027 0.00012 -0.00004 0.00007 69 2PY 0.00143 0.00005 -0.00090 0.00013 -0.00050 70 2PZ -0.00077 0.00002 0.00049 0.00024 0.00027 71 3S -0.00385 -0.00001 0.03348 -0.00011 0.02703 72 3PX 0.00065 0.00499 -0.00143 -0.00081 -0.00160 73 3PY -0.00488 0.00090 0.01078 0.00227 0.01206 74 3PZ 0.00264 0.00045 -0.00581 0.00449 -0.00652 75 4XX -0.00355 0.00007 0.00579 -0.00003 0.00298 76 4YY -0.00305 -0.00010 0.00551 -0.00026 0.00240 77 4ZZ -0.00341 0.00002 0.00572 0.00024 0.00261 78 4XY -0.00008 -0.00030 0.00004 0.00007 0.00011 79 4XZ 0.00004 0.00017 -0.00002 0.00001 0.00000 80 4YZ -0.00032 0.00000 0.00018 -0.00020 0.00019 81 9 B 1S 0.40550 -0.00059 -0.00245 -0.70274 -0.24065 82 2S 0.02682 -0.00004 -0.00015 -0.04361 -0.01490 83 2PX -0.00026 0.00027 -0.00003 0.00016 0.00007 84 2PY 0.00074 0.00005 0.00024 -0.00047 -0.00019 85 2PZ 0.00143 0.00002 -0.00013 -0.00090 -0.00036 86 3S -0.00384 0.00003 0.00012 0.03348 0.01960 87 3PX 0.00089 0.00499 -0.00060 -0.00197 -0.00160 88 3PY -0.00253 0.00091 0.00447 0.00557 0.00453 89 3PZ -0.00490 0.00045 -0.00237 0.01082 0.00878 90 4XX -0.00355 0.00010 0.00001 0.00579 0.00221 91 4YY -0.00343 -0.00004 -0.00022 0.00572 0.00186 92 4ZZ -0.00305 -0.00004 0.00028 0.00551 0.00172 93 4XY -0.00006 -0.00015 0.00007 0.00003 0.00009 94 4XZ -0.00011 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-0.35831 0.58723 -0.73075 -0.99876 0.06224 108 4XY -0.12372 -0.16399 -0.04490 -0.17914 0.00908 109 4XZ 0.19116 -0.06407 -0.02202 -0.08813 -0.00333 110 4YZ 0.02487 -0.02953 -0.00397 -0.01451 0.03088 111 11 H 1S 0.06164 -0.09505 0.21730 0.38647 -0.01725 112 2S 0.05327 -0.08216 0.76234 0.51808 -0.02310 113 3PX -0.07826 0.09543 -0.31565 -0.49137 0.02193 114 3PY 0.04642 0.12994 -0.05700 -0.08873 0.00396 115 3PZ -0.11704 0.05463 -0.02793 -0.04349 0.00194 116 12 H 1S -0.06164 0.09506 0.21730 0.38647 -0.01724 117 2S -0.05327 0.08218 0.76234 0.51808 -0.02309 118 3PX -0.07826 0.09544 0.31565 0.49137 -0.02191 119 3PY 0.04643 0.12994 0.05699 0.08872 -0.00396 120 3PZ -0.11704 0.05462 0.02793 0.04349 -0.00194 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 1 1 H 1S -0.00070 0.00000 0.00000 0.00057 0.00018 2 2S -0.00274 0.00000 0.00000 0.00108 0.00230 3 3PX 0.00006 -0.00024 0.00003 -0.00003 -0.00002 4 3PY -0.00016 -0.00004 -0.00021 0.00009 0.00006 5 3PZ -0.00032 -0.00002 0.00011 0.00016 0.00011 6 2 H 1S -0.00070 0.00000 0.00057 0.00000 0.00024 7 2S -0.00274 0.00000 0.00108 0.00000 0.00317 8 3PX 0.00004 -0.00024 -0.00002 0.00004 -0.00002 9 3PY -0.00032 -0.00004 0.00016 -0.00011 0.00015 10 3PZ 0.00017 -0.00002 -0.00009 -0.00021 -0.00008 11 3 H 1S -0.00070 0.00000 0.00000 -0.00057 0.00018 12 2S -0.00274 0.00000 0.00000 -0.00108 0.00230 13 3PX -0.00006 -0.00024 0.00003 -0.00003 0.00002 14 3PY 0.00016 -0.00004 -0.00021 0.00009 -0.00006 15 3PZ 0.00032 -0.00002 0.00011 0.00016 -0.00011 16 4 H 1S -0.00070 0.00000 -0.00057 0.00000 0.00024 17 2S -0.00274 0.00000 -0.00108 0.00000 0.00317 18 3PX -0.00004 -0.00024 -0.00002 0.00004 0.00002 19 3PY 0.00032 -0.00004 0.00016 -0.00011 -0.00015 20 3PZ -0.00017 -0.00002 -0.00009 -0.00021 0.00008 21 5 B 1S 0.40646 -0.70274 -0.00023 0.00057 0.57108 22 2S 0.02688 -0.04361 -0.00001 0.00004 0.03536 23 2PX 0.00160 -0.00101 -0.00003 -0.00004 0.00095 24 2PY 0.00029 -0.00018 0.00024 0.00012 0.00017 25 2PZ 0.00014 -0.00009 -0.00013 0.00024 0.00008 26 3S -0.00391 0.03348 0.00001 -0.00003 -0.04662 27 3PX -0.00551 0.01209 -0.00059 -0.00082 -0.02333 28 3PY -0.00100 0.00218 0.00446 0.00229 -0.00421 29 3PZ -0.00049 0.00107 -0.00239 0.00448 -0.00206 30 4XX -0.00293 0.00543 0.00007 0.00009 -0.00399 31 4YY -0.00355 0.00579 -0.00009 -0.00005 -0.00487 32 4ZZ -0.00357 0.00580 0.00003 -0.00005 -0.00488 33 4XY 0.00013 -0.00008 -0.00030 -0.00015 0.00019 34 4XZ 0.00007 -0.00004 0.00017 -0.00030 0.00009 35 4YZ 0.00001 -0.00001 0.00000 -0.00007 0.00003 36 6 B 1S 0.40552 0.00058 0.00236 0.70276 -0.24062 37 2S 0.02682 0.00004 0.00015 0.04361 -0.01490 38 2PX 0.00026 0.00027 -0.00003 0.00016 -0.00007 39 2PY -0.00074 0.00005 0.00024 -0.00047 0.00019 40 2PZ -0.00143 0.00002 -0.00013 -0.00090 0.00036 41 3S -0.00384 -0.00003 -0.00011 -0.03349 0.01960 42 3PX -0.00089 0.00499 -0.00060 -0.00197 0.00160 43 3PY 0.00253 0.00090 0.00447 0.00557 -0.00453 44 3PZ 0.00490 0.00045 -0.00237 0.01082 -0.00878 45 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-0.00032 0.00000 -0.00018 0.00020 0.00019 66 8 B 1S 0.40567 0.00014 -0.70271 0.00239 -0.33166 67 2S 0.02683 0.00001 -0.04361 0.00015 -0.02054 68 2PX -0.00019 0.00027 0.00012 -0.00004 0.00007 69 2PY 0.00143 0.00005 -0.00090 0.00013 -0.00050 70 2PZ -0.00077 0.00002 0.00049 0.00024 0.00027 71 3S -0.00385 -0.00001 0.03348 -0.00011 0.02703 72 3PX 0.00065 0.00499 -0.00143 -0.00081 -0.00160 73 3PY -0.00488 0.00090 0.01078 0.00227 0.01206 74 3PZ 0.00264 0.00045 -0.00581 0.00449 -0.00652 75 4XX -0.00355 0.00007 0.00579 -0.00003 0.00298 76 4YY -0.00305 -0.00010 0.00551 -0.00026 0.00240 77 4ZZ -0.00341 0.00002 0.00572 0.00024 0.00261 78 4XY -0.00008 -0.00030 0.00004 0.00007 0.00011 79 4XZ 0.00004 0.00017 -0.00002 0.00001 0.00000 80 4YZ -0.00032 0.00000 0.00018 -0.00020 0.00019 81 9 B 1S 0.40550 -0.00059 -0.00245 -0.70274 -0.24065 82 2S 0.02682 -0.00004 -0.00015 -0.04361 -0.01490 83 2PX -0.00026 0.00027 -0.00003 0.00016 0.00007 84 2PY 0.00074 0.00005 0.00024 -0.00047 -0.00019 85 2PZ 0.00143 0.00002 -0.00013 -0.00090 -0.00036 86 3S -0.00384 0.00003 0.00012 0.03348 0.01960 87 3PX 0.00089 0.00499 -0.00060 -0.00197 -0.00160 88 3PY -0.00253 0.00091 0.00447 0.00557 0.00453 89 3PZ -0.00490 0.00045 -0.00237 0.01082 0.00878 90 4XX -0.00355 0.00010 0.00001 0.00579 0.00221 91 4YY -0.00343 -0.00004 -0.00022 0.00572 0.00186 92 4ZZ -0.00305 -0.00004 0.00028 0.00551 0.00172 93 4XY -0.00006 -0.00015 0.00007 0.00003 0.00009 94 4XZ -0.00011 -0.00030 0.00001 0.00006 0.00007 95 4YZ 0.00031 -0.00007 -0.00020 -0.00017 -0.00010 96 10 B 1S 0.40649 0.70278 0.00013 -0.00060 0.57100 97 2S 0.02688 0.04361 0.00001 -0.00004 0.03535 98 2PX -0.00160 -0.00101 -0.00003 -0.00004 -0.00095 99 2PY -0.00029 -0.00018 0.00024 0.00012 -0.00017 100 2PZ -0.00014 -0.00009 -0.00013 0.00024 -0.00008 101 3S -0.00392 -0.03349 -0.00001 0.00003 -0.04662 102 3PX 0.00551 0.01209 -0.00059 -0.00082 0.02332 103 3PY 0.00100 0.00218 0.00446 0.00229 0.00421 104 3PZ 0.00049 0.00107 -0.00239 0.00448 0.00206 105 4XX -0.00293 -0.00543 -0.00007 -0.00009 -0.00399 106 4YY -0.00355 -0.00579 0.00009 0.00005 -0.00487 107 4ZZ -0.00357 -0.00580 -0.00003 0.00005 -0.00488 108 4XY 0.00013 0.00008 0.00030 0.00015 0.00019 109 4XZ 0.00007 0.00004 -0.00017 0.00030 0.00009 110 4YZ 0.00001 0.00001 0.00000 0.00007 0.00003 111 11 H 1S -0.00071 -0.00057 0.00000 0.00000 -0.00042 112 2S -0.00275 -0.00108 0.00000 0.00000 -0.00546 113 3PX 0.00036 0.00018 0.00003 0.00004 0.00029 114 3PY 0.00006 0.00003 -0.00021 -0.00011 0.00005 115 3PZ 0.00003 0.00002 0.00011 -0.00021 0.00003 116 12 H 1S -0.00071 0.00057 0.00000 0.00000 -0.00042 117 2S -0.00275 0.00108 0.00000 0.00000 -0.00546 118 3PX -0.00036 0.00018 0.00003 0.00004 -0.00029 119 3PY -0.00006 0.00003 -0.00021 -0.00011 -0.00005 120 3PZ -0.00003 0.00002 0.00011 -0.00021 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -6.31402 -0.31229 -0.08046 -0.08046 -0.08046 1 1 H 1S -0.00038 0.01898 -0.01508 -0.07402 -0.12248 2 2S -0.00498 -0.00381 -0.01303 -0.06392 -0.10576 3 3PX 0.00004 -0.00003 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-0.03243 -0.01866 -0.00790 24 2PY -0.00002 0.02020 0.00944 0.12122 -0.00858 25 2PZ -0.00001 0.00990 0.00402 0.00658 0.12305 26 3S 0.00428 0.07702 0.04682 -0.00588 -0.00222 27 3PX 0.00214 -0.01644 -0.10476 0.00165 0.00019 28 3PY 0.00039 -0.00297 -0.01118 0.06331 -0.00359 29 3PZ 0.00019 -0.00146 -0.00579 0.00431 0.06260 30 4XX 0.00037 0.01506 0.00702 -0.00592 -0.00243 31 4YY 0.00034 -0.00195 0.00122 0.00475 -0.00038 32 4ZZ 0.00055 -0.00238 0.00057 0.00007 0.00239 33 4XY -0.00001 0.00367 0.00334 0.01473 -0.00142 34 4XZ -0.00005 0.00180 0.00156 0.00045 0.01560 35 4YZ 0.00017 0.00032 0.00046 0.00149 0.00274 36 6 B 1S 0.52125 -0.09180 -0.01365 -0.06701 -0.11087 37 2S 0.03228 0.15753 0.02516 0.12350 0.20434 38 2PX 0.00014 0.01819 -0.12190 0.00044 0.00911 39 2PY -0.00040 -0.05169 -0.01144 0.10146 -0.04392 40 2PZ -0.00078 -0.10011 -0.01265 -0.03468 0.05349 41 3S -0.04252 0.07701 0.00495 0.02430 0.04021 42 3PX -0.00346 -0.00267 -0.06317 -0.00723 -0.00773 43 3PY 0.00983 0.00760 -0.00147 0.07250 0.01284 44 3PZ 0.01904 0.01471 0.00196 0.02349 0.09494 45 4XX -0.00437 -0.00205 -0.00432 0.00041 0.00098 46 4YY -0.00435 0.00123 0.00153 -0.00867 0.00737 47 4ZZ -0.00382 0.01156 0.00372 0.01283 -0.00078 48 4XY -0.00005 -0.00152 0.00685 0.00146 -0.00248 49 4XZ -0.00014 -0.00295 0.01346 -0.00198 -0.00193 50 4YZ 0.00043 0.00839 0.00276 -0.00615 0.00754 51 7 B 1S -0.46844 -0.09180 -0.01065 -0.11053 0.06811 52 2S -0.02901 0.15753 0.01963 0.20371 -0.12553 53 2PX -0.00009 0.01324 -0.12258 0.00199 -0.00928 54 2PY 0.00070 -0.09973 -0.01369 0.05383 0.03499 55 2PZ -0.00038 0.05390 -0.00042 0.04512 0.10030 56 3S 0.03823 0.07702 0.00386 0.04008 -0.02470 57 3PX 0.00226 -0.00194 -0.06285 -0.00795 0.00082 58 3PY -0.01705 0.01466 -0.00043 0.09464 -0.02384 59 3PZ 0.00921 -0.00792 -0.00372 -0.01361 0.07318 60 4XX 0.00390 -0.00227 -0.00317 0.00055 -0.00055 61 4YY 0.00345 0.01145 0.00365 -0.00090 -0.01292 62 4ZZ 0.00392 0.00156 0.00025 0.00790 0.00882 63 4XY 0.00006 -0.00214 0.01365 -0.00085 0.00248 64 4XZ -0.00008 0.00116 -0.00749 0.00159 0.00047 65 4YZ 0.00041 -0.00872 -0.00136 -0.00770 -0.00567 66 8 B 1S -0.46856 -0.09180 0.01065 0.11053 -0.06811 67 2S -0.02901 0.15753 -0.01962 -0.20371 0.12553 68 2PX 0.00009 -0.01324 -0.12258 0.00198 -0.00928 69 2PY -0.00070 0.09973 -0.01369 0.05383 0.03499 70 2PZ 0.00038 -0.05390 -0.00042 0.04512 0.10030 71 3S 0.03824 0.07701 -0.00386 -0.04008 0.02470 72 3PX -0.00226 0.00195 -0.06285 -0.00795 0.00082 73 3PY 0.01705 -0.01466 -0.00043 0.09464 -0.02384 74 3PZ -0.00922 0.00792 -0.00372 -0.01361 0.07318 75 4XX 0.00390 -0.00227 0.00317 -0.00055 0.00055 76 4YY 0.00345 0.01145 -0.00365 0.00090 0.01292 77 4ZZ 0.00392 0.00156 -0.00025 -0.00790 -0.00882 78 4XY 0.00006 -0.00214 -0.01365 0.00085 -0.00248 79 4XZ -0.00008 0.00116 0.00749 -0.00159 -0.00047 80 4YZ 0.00041 -0.00872 0.00136 0.00770 0.00567 81 9 B 1S 0.52128 -0.09180 0.01365 0.06701 0.11087 82 2S 0.03228 0.15753 -0.02517 -0.12350 -0.20435 83 2PX -0.00014 -0.01819 -0.12190 0.00045 0.00912 84 2PY 0.00040 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0.00000 0.00011 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.51615 0.25808 0.25808 0.00000 2 2S 0.73008 0.36504 0.36504 0.00000 3 3PX 0.00137 0.00069 0.00069 0.00000 4 3PY 0.00183 0.00091 0.00091 0.00000 5 3PZ 0.00325 0.00163 0.00163 0.00000 6 2 H 1S 0.51615 0.25808 0.25808 0.00000 7 2S 0.73008 0.36504 0.36504 0.00000 8 3PX 0.00134 0.00067 0.00067 0.00000 9 3PY 0.00324 0.00162 0.00162 0.00000 10 3PZ 0.00187 0.00094 0.00094 0.00000 11 3 H 1S 0.51615 0.25808 0.25808 0.00000 12 2S 0.73008 0.36504 0.36504 0.00000 13 3PX 0.00137 0.00069 0.00069 0.00000 14 3PY 0.00183 0.00091 0.00091 0.00000 15 3PZ 0.00325 0.00163 0.00163 0.00000 16 4 H 1S 0.51615 0.25808 0.25808 0.00000 17 2S 0.73008 0.36504 0.36504 0.00000 18 3PX 0.00134 0.00067 0.00067 0.00000 19 3PY 0.00324 0.00162 0.00162 0.00000 20 3PZ 0.00187 0.00094 0.00094 0.00000 21 5 B 1S 1.99327 0.99664 0.99664 0.00000 22 2S 0.56338 0.28169 0.28169 0.00000 23 2PX 0.57458 0.28729 0.28729 0.00000 24 2PY 0.51158 0.25579 0.25579 0.00000 25 2PZ 0.50997 0.25498 0.25498 0.00000 26 3S 0.16854 0.08427 0.08427 0.00000 27 3PX 0.14278 0.07139 0.07139 0.00000 28 3PY 0.27902 0.13951 0.13951 0.00000 29 3PZ 0.28250 0.14125 0.14125 0.00000 30 4XX 0.02520 0.01260 0.01260 0.00000 31 4YY 0.00211 0.00106 0.00106 0.00000 32 4ZZ 0.00151 0.00076 0.00076 0.00000 33 4XY 0.01140 0.00570 0.00570 0.00000 34 4XZ 0.01122 0.00561 0.00561 0.00000 35 4YZ 0.00358 0.00179 0.00179 0.00000 36 6 B 1S 1.99327 0.99664 0.99664 0.00000 37 2S 0.56338 0.28169 0.28169 0.00000 38 2PX 0.51118 0.25559 0.25559 0.00000 39 2PY 0.52336 0.26168 0.26168 0.00000 40 2PZ 0.56159 0.28080 0.28080 0.00000 41 3S 0.16853 0.08427 0.08427 0.00000 42 3PX 0.27987 0.13994 0.13994 0.00000 43 3PY 0.25355 0.12677 0.12677 0.00000 44 3PZ 0.17088 0.08544 0.08544 0.00000 45 4XX 0.00024 0.00012 0.00012 0.00000 46 4YY 0.00600 0.00300 0.00300 0.00000 47 4ZZ 0.02092 0.01046 0.01046 0.00000 48 4XY 0.00779 0.00390 0.00390 0.00000 49 4XZ 0.01061 0.00530 0.00530 0.00000 50 4YZ 0.00948 0.00474 0.00474 0.00000 51 7 B 1S 1.99327 0.99664 0.99664 0.00000 52 2S 0.56338 0.28169 0.28169 0.00000 53 2PX 0.51037 0.25519 0.25519 0.00000 54 2PY 0.56119 0.28060 0.28060 0.00000 55 2PZ 0.52457 0.26229 0.26229 0.00000 56 3S 0.16853 0.08427 0.08427 0.00000 57 3PX 0.28164 0.14082 0.14082 0.00000 58 3PY 0.17174 0.08587 0.08587 0.00000 59 3PZ 0.25092 0.12546 0.12546 0.00000 60 4XX -0.00002 -0.00001 -0.00001 0.00000 61 4YY 0.02084 0.01042 0.01042 0.00000 62 4ZZ 0.00632 0.00316 0.00316 0.00000 63 4XY 0.01024 0.00512 0.00512 0.00000 64 4XZ 0.00798 0.00399 0.00399 0.00000 65 4YZ 0.00968 0.00484 0.00484 0.00000 66 8 B 1S 1.99327 0.99664 0.99664 0.00000 67 2S 0.56338 0.28169 0.28169 0.00000 68 2PX 0.51037 0.25519 0.25519 0.00000 69 2PY 0.56119 0.28060 0.28060 0.00000 70 2PZ 0.52457 0.26229 0.26229 0.00000 71 3S 0.16853 0.08427 0.08427 0.00000 72 3PX 0.28164 0.14082 0.14082 0.00000 73 3PY 0.17174 0.08587 0.08587 0.00000 74 3PZ 0.25092 0.12546 0.12546 0.00000 75 4XX -0.00002 -0.00001 -0.00001 0.00000 76 4YY 0.02084 0.01042 0.01042 0.00000 77 4ZZ 0.00632 0.00316 0.00316 0.00000 78 4XY 0.01024 0.00512 0.00512 0.00000 79 4XZ 0.00798 0.00399 0.00399 0.00000 80 4YZ 0.00968 0.00484 0.00484 0.00000 81 9 B 1S 1.99327 0.99664 0.99664 0.00000 82 2S 0.56338 0.28169 0.28169 0.00000 83 2PX 0.51118 0.25559 0.25559 0.00000 84 2PY 0.52336 0.26168 0.26168 0.00000 85 2PZ 0.56159 0.28080 0.28080 0.00000 86 3S 0.16853 0.08427 0.08427 0.00000 87 3PX 0.27988 0.13994 0.13994 0.00000 88 3PY 0.25354 0.12677 0.12677 0.00000 89 3PZ 0.17088 0.08544 0.08544 0.00000 90 4XX 0.00024 0.00012 0.00012 0.00000 91 4YY 0.00600 0.00300 0.00300 0.00000 92 4ZZ 0.02092 0.01046 0.01046 0.00000 93 4XY 0.00779 0.00390 0.00390 0.00000 94 4XZ 0.01061 0.00530 0.00530 0.00000 95 4YZ 0.00948 0.00474 0.00474 0.00000 96 10 B 1S 1.99327 0.99664 0.99664 0.00000 97 2S 0.56338 0.28169 0.28169 0.00000 98 2PX 0.57458 0.28729 0.28729 0.00000 99 2PY 0.51158 0.25579 0.25579 0.00000 100 2PZ 0.50997 0.25499 0.25499 0.00000 101 3S 0.16854 0.08427 0.08427 0.00000 102 3PX 0.14278 0.07139 0.07139 0.00000 103 3PY 0.27902 0.13951 0.13951 0.00000 104 3PZ 0.28251 0.14125 0.14125 0.00000 105 4XX 0.02520 0.01260 0.01260 0.00000 106 4YY 0.00211 0.00106 0.00106 0.00000 107 4ZZ 0.00151 0.00076 0.00076 0.00000 108 4XY 0.01140 0.00570 0.00570 0.00000 109 4XZ 0.01122 0.00561 0.00561 0.00000 110 4YZ 0.00358 0.00179 0.00179 0.00000 111 11 H 1S 0.51615 0.25808 0.25808 0.00000 112 2S 0.73007 0.36504 0.36504 0.00000 113 3PX 0.00373 0.00187 0.00187 0.00000 114 3PY 0.00139 0.00069 0.00069 0.00000 115 3PZ 0.00133 0.00066 0.00066 0.00000 116 12 H 1S 0.51615 0.25808 0.25808 0.00000 117 2S 0.73007 0.36504 0.36504 0.00000 118 3PX 0.00373 0.00187 0.00187 0.00000 119 3PY 0.00139 0.00069 0.00069 0.00000 120 3PZ 0.00133 0.00066 0.00066 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.046992 -0.000372 -0.000182 -0.000372 -0.007350 -0.000178 2 H -0.000372 1.046992 -0.000372 -0.000182 -0.007348 -0.007347 3 H -0.000182 -0.000372 1.046993 -0.000372 -0.007346 0.236931 4 H -0.000372 -0.000182 -0.000372 1.046992 -0.007350 -0.007349 5 B -0.007350 -0.007348 -0.007346 -0.007350 3.665118 0.310672 6 B -0.000178 -0.007347 0.236931 -0.007349 0.310672 3.665110 7 B -0.007350 -0.000178 -0.007346 0.236932 0.310674 0.310676 8 B -0.007347 0.236933 -0.007349 -0.000178 0.310674 0.310675 9 B 0.236931 -0.007349 -0.000178 -0.007346 0.310672 -0.034516 10 B -0.007346 -0.007349 -0.007352 -0.007347 -0.034516 0.310674 11 H -0.000372 -0.000373 -0.000372 -0.000372 -0.000178 -0.007345 12 H -0.000372 -0.000372 -0.000373 -0.000372 0.236937 -0.007351 7 8 9 10 11 12 1 H -0.007350 -0.007347 0.236931 -0.007346 -0.000372 -0.000372 2 H -0.000178 0.236933 -0.007349 -0.007349 -0.000373 -0.000372 3 H -0.007346 -0.007349 -0.000178 -0.007352 -0.000372 -0.000373 4 H 0.236932 -0.000178 -0.007346 -0.007347 -0.000372 -0.000372 5 B 0.310674 0.310674 0.310672 -0.034516 -0.000178 0.236937 6 B 0.310676 0.310675 -0.034516 0.310674 -0.007345 -0.007351 7 B 3.665109 -0.034516 0.310674 0.310672 -0.007350 -0.007345 8 B -0.034516 3.665107 0.310675 0.310672 -0.007348 -0.007348 9 B 0.310674 0.310675 3.665110 0.310675 -0.007349 -0.007348 10 B 0.310672 0.310672 0.310675 3.665118 0.236937 -0.000178 11 H -0.007350 -0.007348 -0.007349 0.236937 1.046981 -0.000182 12 H -0.007345 -0.007348 -0.007348 -0.000178 -0.000182 1.046980 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 H -0.252681 0.000000 2 H -0.252681 0.000000 3 H -0.252681 0.000000 4 H -0.252681 0.000000 5 B -0.080660 0.000000 6 B -0.080651 0.000000 7 B -0.080651 0.000000 8 B -0.080650 0.000000 9 B -0.080652 0.000000 10 B -0.080660 0.000000 11 H -0.252676 0.000000 12 H -0.252676 0.000000 Sum of Mulliken charges = -2.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 5 B -0.333336 0.000000 6 B -0.333332 0.000000 7 B -0.333332 0.000000 8 B -0.333331 0.000000 9 B -0.333332 0.000000 10 B -0.333336 0.000000 Electronic spatial extent (au): = 420.5833 Charge= -2.0000 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= -58.7780 YY= -58.7782 ZZ= -58.7781 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0000 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.0602 YYYY= -314.3768 ZZZZ= -315.4715 XXXY= -11.3335 XXXZ= -5.4672 YYYX= 6.0104 YYYZ= 16.1469 ZZZX= 6.5626 ZZZY= -14.8098 XXYY= -93.4960 XXZZ= -92.3999 YYZZ= -113.0814 XXYZ= -1.3371 YYXZ= -1.0952 ZZXY= 5.3236 N-N= 1.503746213353D+02 E-N=-6.660127513222D+02 KE= 1.512256849496D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.314990 10.802381 2 O -6.314358 10.804766 3 O -6.314356 10.804766 4 O -6.314356 10.804766 5 O -6.314026 10.808330 6 O -6.314024 10.808330 7 O -0.312285 1.028676 8 O -0.080463 0.880513 9 O -0.080461 0.880513 10 O -0.080460 0.880512 11 O -0.026572 0.633066 12 O -0.004041 0.774233 13 O -0.004039 0.774231 14 O 0.088717 0.874232 15 O 0.088722 0.874235 16 O 0.088722 0.874237 17 O 0.163774 0.768354 18 O 0.163774 0.768351 19 O 0.163775 0.768350 20 V 0.460366 0.827163 21 V 0.460366 0.827163 22 V 0.460368 0.827161 23 V 0.468125 0.733710 24 V 0.518231 0.818954 25 V 0.518233 0.818962 26 V 0.518234 0.818967 27 V 0.537315 1.179187 28 V 0.537318 1.179180 29 V 0.587615 1.025749 30 V 0.587617 1.025744 31 V 0.587618 1.025741 32 V 0.633113 0.854232 33 V 0.633114 0.854231 34 V 0.633116 0.854228 35 V 0.731358 1.297590 36 V 0.750351 1.209740 37 V 0.750352 1.209743 38 V 0.750353 1.209743 39 V 0.856340 1.495088 40 V 0.856345 1.494985 41 V 0.872647 1.671445 42 V 0.872650 1.671456 43 V 0.872651 1.671460 44 V 0.895294 1.677497 45 V 0.895294 1.677499 46 V 0.895296 1.677506 47 V 0.904702 1.696013 48 V 0.904709 1.696127 49 V 1.021325 2.082624 50 V 1.021325 2.082626 51 V 1.021329 2.082635 52 V 1.123064 1.677074 53 V 1.156217 1.958119 54 V 1.156221 1.958116 55 V 1.156222 1.958114 56 V 1.222891 2.097638 57 V 1.222894 2.097646 58 V 1.222896 2.097651 59 V 1.250143 1.651014 60 V 1.339081 2.475083 61 V 1.339083 2.475083 62 V 1.560325 2.102600 63 V 1.560326 2.102600 64 V 1.560332 2.102603 65 V 1.588249 2.305460 66 V 1.588256 2.305498 67 V 1.679174 2.668731 68 V 1.759307 2.529770 69 V 1.759312 2.529772 70 V 1.759318 2.529784 71 V 1.763664 2.266250 72 V 1.763665 2.266252 73 V 1.763666 2.266251 74 V 2.002719 2.471598 75 V 2.002721 2.471599 76 V 2.002723 2.471601 77 V 2.048747 2.938797 78 V 2.048752 2.938809 79 V 2.048753 2.938813 80 V 2.116881 2.569534 81 V 2.116892 2.569546 82 V 2.285976 2.913036 83 V 2.285983 2.913040 84 V 2.409969 2.963695 85 V 2.409972 2.963698 86 V 2.409974 2.963703 87 V 2.414161 3.004904 88 V 2.414162 3.004906 89 V 2.414167 3.004916 90 V 2.481007 2.987964 91 V 2.485524 3.290771 92 V 2.485527 3.290776 93 V 2.485532 3.290790 94 V 2.649406 3.506261 95 V 2.649411 3.506265 96 V 2.658705 3.078249 97 V 2.658706 3.078249 98 V 2.658707 3.078250 99 V 2.719078 3.887791 100 V 2.857814 3.533853 101 V 2.857818 3.533858 102 V 2.857819 3.533859 103 V 2.876089 3.371441 104 V 2.876092 3.371447 105 V 2.876094 3.371448 106 V 3.080886 3.672116 107 V 3.080887 3.672118 108 V 3.080891 3.672128 109 V 3.377586 4.840222 110 V 3.466907 4.483162 111 V 3.466909 4.483165 112 V 3.466912 4.483180 113 V 3.687289 5.494180 114 V 3.687293 5.494221 115 V 4.253871 8.068565 116 V 4.253875 8.068563 117 V 4.253881 8.068563 118 V 4.395335 8.756874 119 V 4.439356 7.409253 120 V 4.439366 7.409230 Orbital energies and kinetic energies (beta): 1 2 1 O -6.314990 10.802381 2 O -6.314358 10.804766 3 O -6.314356 10.804766 4 O -6.314356 10.804766 5 O -6.314026 10.808330 6 O -6.314024 10.808330 7 O -0.312285 1.028676 8 O -0.080463 0.880513 9 O -0.080461 0.880513 10 O -0.080460 0.880512 11 O -0.026572 0.633066 12 O -0.004041 0.774233 13 O -0.004039 0.774231 14 O 0.088717 0.874232 15 O 0.088722 0.874235 16 O 0.088722 0.874237 17 O 0.163774 0.768354 18 O 0.163774 0.768351 19 O 0.163775 0.768350 20 V 0.460366 0.827163 21 V 0.460366 0.827163 22 V 0.460368 0.827161 23 V 0.468125 0.733710 24 V 0.518231 0.818954 25 V 0.518233 0.818962 26 V 0.518234 0.818967 27 V 0.537315 1.179187 28 V 0.537318 1.179180 29 V 0.587615 1.025749 30 V 0.587617 1.025744 31 V 0.587618 1.025741 32 V 0.633113 0.854232 33 V 0.633114 0.854231 34 V 0.633116 0.854228 35 V 0.731358 1.297590 36 V 0.750351 1.209740 37 V 0.750352 1.209743 38 V 0.750353 1.209743 39 V 0.856340 1.495088 40 V 0.856345 1.494985 41 V 0.872647 1.671445 42 V 0.872650 1.671456 43 V 0.872651 1.671460 44 V 0.895294 1.677497 45 V 0.895294 1.677499 46 V 0.895296 1.677506 47 V 0.904702 1.696013 48 V 0.904709 1.696127 49 V 1.021325 2.082624 50 V 1.021325 2.082626 51 V 1.021329 2.082635 52 V 1.123064 1.677074 53 V 1.156217 1.958119 54 V 1.156221 1.958116 55 V 1.156222 1.958114 56 V 1.222891 2.097638 57 V 1.222894 2.097646 58 V 1.222896 2.097651 59 V 1.250143 1.651014 60 V 1.339081 2.475083 61 V 1.339083 2.475083 62 V 1.560325 2.102600 63 V 1.560326 2.102600 64 V 1.560332 2.102603 65 V 1.588249 2.305460 66 V 1.588256 2.305498 67 V 1.679174 2.668731 68 V 1.759307 2.529770 69 V 1.759312 2.529772 70 V 1.759318 2.529784 71 V 1.763664 2.266250 72 V 1.763665 2.266252 73 V 1.763666 2.266251 74 V 2.002719 2.471598 75 V 2.002721 2.471599 76 V 2.002723 2.471601 77 V 2.048747 2.938797 78 V 2.048752 2.938809 79 V 2.048753 2.938813 80 V 2.116881 2.569534 81 V 2.116892 2.569546 82 V 2.285976 2.913036 83 V 2.285983 2.913040 84 V 2.409969 2.963695 85 V 2.409972 2.963698 86 V 2.409974 2.963703 87 V 2.414161 3.004904 88 V 2.414162 3.004906 89 V 2.414167 3.004916 90 V 2.481007 2.987964 91 V 2.485524 3.290771 92 V 2.485527 3.290776 93 V 2.485532 3.290790 94 V 2.649406 3.506261 95 V 2.649411 3.506265 96 V 2.658705 3.078249 97 V 2.658706 3.078249 98 V 2.658707 3.078250 99 V 2.719078 3.887791 100 V 2.857814 3.533853 101 V 2.857818 3.533858 102 V 2.857819 3.533859 103 V 2.876089 3.371441 104 V 2.876092 3.371447 105 V 2.876094 3.371448 106 V 3.080886 3.672116 107 V 3.080887 3.672118 108 V 3.080891 3.672128 109 V 3.377586 4.840222 110 V 3.466907 4.483162 111 V 3.466909 4.483165 112 V 3.466912 4.483180 113 V 3.687289 5.494180 114 V 3.687293 5.494221 115 V 4.253871 8.068565 116 V 4.253875 8.068563 117 V 4.253881 8.068563 118 V 4.395335 8.756874 119 V 4.439356 7.409253 120 V 4.439366 7.409230 Total kinetic energy from orbitals= 1.512256849496D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 B(11) 0.00000 0.00000 0.00000 0.00000 6 B(11) 0.00000 0.00000 0.00000 0.00000 7 B(11) 0.00000 0.00000 0.00000 0.00000 8 B(11) 0.00000 0.00000 0.00000 0.00000 9 B(11) 0.00000 0.00000 0.00000 0.00000 10 B(11) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: B6H6 energy Storage needed: 43764 in NPA, 58119 in NBO ( 268434592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 H 1 S Val( 1S) 1.06051 2 H 1 S Ryd( 2S) 0.00048 3 H 1 px Ryd( 2p) 0.00006 4 H 1 py Ryd( 2p) 0.00010 5 H 1 pz Ryd( 2p) 0.00025 6 H 2 S Val( 1S) 1.06051 7 H 2 S Ryd( 2S) 0.00048 8 H 2 px Ryd( 2p) 0.00005 9 H 2 py Ryd( 2p) 0.00025 10 H 2 pz Ryd( 2p) 0.00011 11 H 3 S Val( 1S) 1.06051 12 H 3 S Ryd( 2S) 0.00048 13 H 3 px Ryd( 2p) 0.00006 14 H 3 py Ryd( 2p) 0.00010 15 H 3 pz Ryd( 2p) 0.00025 16 H 4 S Val( 1S) 1.06051 17 H 4 S Ryd( 2S) 0.00048 18 H 4 px Ryd( 2p) 0.00005 19 H 4 py Ryd( 2p) 0.00025 20 H 4 pz Ryd( 2p) 0.00011 21 B 5 S Cor( 1S) 1.99840 22 B 5 S Val( 2S) 0.67195 23 B 5 S Ryd( 3S) 0.00442 24 B 5 S Ryd( 4S) 0.00006 25 B 5 px Val( 2p) 0.95798 26 B 5 px Ryd( 3p) 0.00627 27 B 5 py Val( 2p) 0.81498 28 B 5 py Ryd( 3p) 0.00163 29 B 5 pz Val( 2p) 0.81132 30 B 5 pz Ryd( 3p) 0.00151 31 B 5 dxy Ryd( 3d) 0.00083 32 B 5 dxz Ryd( 3d) 0.00081 33 B 5 dyz Ryd( 3d) 0.00037 34 B 5 dx2y2 Ryd( 3d) 0.00075 35 B 5 dz2 Ryd( 3d) 0.00064 36 B 6 S Cor( 1S) 1.99840 37 B 6 S Val( 2S) 0.67195 38 B 6 S Ryd( 3S) 0.00442 39 B 6 S Ryd( 4S) 0.00006 40 B 6 px Val( 2p) 0.81407 41 B 6 px Ryd( 3p) 0.00160 42 B 6 py Val( 2p) 0.84172 43 B 6 py Ryd( 3p) 0.00250 44 B 6 pz Val( 2p) 0.92851 45 B 6 pz Ryd( 3p) 0.00531 46 B 6 dxy Ryd( 3d) 0.00074 47 B 6 dxz Ryd( 3d) 0.00082 48 B 6 dyz Ryd( 3d) 0.00069 49 B 6 dx2y2 Ryd( 3d) 0.00035 50 B 6 dz2 Ryd( 3d) 0.00080 51 B 7 S Cor( 1S) 1.99840 52 B 7 S Val( 2S) 0.67195 53 B 7 S Ryd( 3S) 0.00442 54 B 7 S Ryd( 4S) 0.00006 55 B 7 px Val( 2p) 0.81223 56 B 7 px Ryd( 3p) 0.00154 57 B 7 py Val( 2p) 0.92759 58 B 7 py Ryd( 3p) 0.00528 59 B 7 pz Val( 2p) 0.84447 60 B 7 pz Ryd( 3p) 0.00259 61 B 7 dxy Ryd( 3d) 0.00078 62 B 7 dxz Ryd( 3d) 0.00076 63 B 7 dyz Ryd( 3d) 0.00071 64 B 7 dx2y2 Ryd( 3d) 0.00061 65 B 7 dz2 Ryd( 3d) 0.00054 66 B 8 S Cor( 1S) 1.99840 67 B 8 S Val( 2S) 0.67195 68 B 8 S Ryd( 3S) 0.00442 69 B 8 S Ryd( 4S) 0.00006 70 B 8 px Val( 2p) 0.81223 71 B 8 px Ryd( 3p) 0.00154 72 B 8 py Val( 2p) 0.92759 73 B 8 py Ryd( 3p) 0.00528 74 B 8 pz Val( 2p) 0.84447 75 B 8 pz Ryd( 3p) 0.00259 76 B 8 dxy Ryd( 3d) 0.00078 77 B 8 dxz Ryd( 3d) 0.00076 78 B 8 dyz Ryd( 3d) 0.00071 79 B 8 dx2y2 Ryd( 3d) 0.00061 80 B 8 dz2 Ryd( 3d) 0.00054 81 B 9 S Cor( 1S) 1.99840 82 B 9 S Val( 2S) 0.67195 83 B 9 S Ryd( 3S) 0.00442 84 B 9 S Ryd( 4S) 0.00006 85 B 9 px Val( 2p) 0.81407 86 B 9 px Ryd( 3p) 0.00160 87 B 9 py Val( 2p) 0.84172 88 B 9 py Ryd( 3p) 0.00250 89 B 9 pz Val( 2p) 0.92851 90 B 9 pz Ryd( 3p) 0.00531 91 B 9 dxy Ryd( 3d) 0.00074 92 B 9 dxz Ryd( 3d) 0.00082 93 B 9 dyz Ryd( 3d) 0.00069 94 B 9 dx2y2 Ryd( 3d) 0.00035 95 B 9 dz2 Ryd( 3d) 0.00080 96 B 10 S Cor( 1S) 1.99840 97 B 10 S Val( 2S) 0.67195 98 B 10 S Ryd( 3S) 0.00442 99 B 10 S Ryd( 4S) 0.00006 100 B 10 px Val( 2p) 0.95798 101 B 10 px Ryd( 3p) 0.00627 102 B 10 py Val( 2p) 0.81498 103 B 10 py Ryd( 3p) 0.00163 104 B 10 pz Val( 2p) 0.81132 105 B 10 pz Ryd( 3p) 0.00151 106 B 10 dxy Ryd( 3d) 0.00083 107 B 10 dxz Ryd( 3d) 0.00081 108 B 10 dyz Ryd( 3d) 0.00037 109 B 10 dx2y2 Ryd( 3d) 0.00075 110 B 10 dz2 Ryd( 3d) 0.00064 111 H 11 S Val( 1S) 1.06051 112 H 11 S Ryd( 2S) 0.00048 113 H 11 px Ryd( 2p) 0.00030 114 H 11 py Ryd( 2p) 0.00006 115 H 11 pz Ryd( 2p) 0.00005 116 H 12 S Val( 1S) 1.06051 117 H 12 S Ryd( 2S) 0.00048 118 H 12 px Ryd( 2p) 0.00030 119 H 12 py Ryd( 2p) 0.00006 120 H 12 pz Ryd( 2p) 0.00005 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on B 6 1 low occupancy (<1.9990e) core orbital found on B 7 1 low occupancy (<1.9990e) core orbital found on B 8 1 low occupancy (<1.9990e) core orbital found on B 9 1 low occupancy (<1.9990e) core orbital found on B 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.06141 0.00000 1.06051 0.00089 1.06141 H 2 -0.06141 0.00000 1.06051 0.00089 1.06141 H 3 -0.06141 0.00000 1.06051 0.00089 1.06141 H 4 -0.06141 0.00000 1.06051 0.00089 1.06141 B 5 -0.27192 1.99840 3.25623 0.01729 5.27192 B 6 -0.27193 1.99840 3.25624 0.01729 5.27193 B 7 -0.27193 1.99840 3.25624 0.01729 5.27193 B 8 -0.27193 1.99840 3.25624 0.01729 5.27193 B 9 -0.27193 1.99840 3.25624 0.01729 5.27193 B 10 -0.27192 1.99840 3.25623 0.01729 5.27192 H 11 -0.06140 0.00000 1.06051 0.00089 1.06140 H 12 -0.06140 0.00000 1.06051 0.00089 1.06140 ======================================================================= * Total * -2.00000 11.99040 25.90050 0.10911 38.00000 Natural Population -------------------------------------------------------- Core 11.99040 ( 99.9200% of 12) Valence 25.90050 ( 99.6173% of 26) Natural Minimal Basis 37.89089 ( 99.7129% of 38) Natural Rydberg Basis 0.10911 ( 0.2871% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 1.06) B 5 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 6 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 7 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 8 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 9 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 10 [core]2S( 0.67)2p( 2.58)3p( 0.01) H 11 1S( 1.06) H 12 1S( 1.06) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.53026 0.36624 2 H 1 S Ryd( 2S) 0.00024 1.09241 3 H 1 px Ryd( 2p) 0.00003 2.69226 4 H 1 py Ryd( 2p) 0.00005 2.81602 5 H 1 pz Ryd( 2p) 0.00013 3.20460 6 H 2 S Val( 1S) 0.53026 0.36624 7 H 2 S Ryd( 2S) 0.00024 1.09241 8 H 2 px Ryd( 2p) 0.00003 2.68403 9 H 2 py Ryd( 2p) 0.00013 3.20052 10 H 2 pz Ryd( 2p) 0.00005 2.82832 11 H 3 S Val( 1S) 0.53026 0.36624 12 H 3 S Ryd( 2S) 0.00024 1.09241 13 H 3 px Ryd( 2p) 0.00003 2.69227 14 H 3 py Ryd( 2p) 0.00005 2.81601 15 H 3 pz Ryd( 2p) 0.00013 3.20460 16 H 4 S Val( 1S) 0.53026 0.36624 17 H 4 S Ryd( 2S) 0.00024 1.09241 18 H 4 px Ryd( 2p) 0.00003 2.68403 19 H 4 py Ryd( 2p) 0.00013 3.20052 20 H 4 pz Ryd( 2p) 0.00005 2.82833 21 B 5 S Cor( 1S) 0.99920 -6.19789 22 B 5 S Val( 2S) 0.33597 0.40834 23 B 5 S Ryd( 3S) 0.00221 1.77779 24 B 5 S Ryd( 4S) 0.00003 3.95327 25 B 5 px Val( 2p) 0.47899 0.46868 26 B 5 px Ryd( 3p) 0.00314 1.14395 27 B 5 py Val( 2p) 0.40749 0.40478 28 B 5 py Ryd( 3p) 0.00082 0.90542 29 B 5 pz Val( 2p) 0.40566 0.40314 30 B 5 pz Ryd( 3p) 0.00076 0.89931 31 B 5 dxy Ryd( 3d) 0.00042 2.27637 32 B 5 dxz Ryd( 3d) 0.00041 2.27032 33 B 5 dyz Ryd( 3d) 0.00018 2.08032 34 B 5 dx2y2 Ryd( 3d) 0.00037 2.37655 35 B 5 dz2 Ryd( 3d) 0.00032 2.08934 36 B 6 S Cor( 1S) 0.99920 -6.19788 37 B 6 S Val( 2S) 0.33597 0.40834 38 B 6 S Ryd( 3S) 0.00221 1.77781 39 B 6 S Ryd( 4S) 0.00003 3.95328 40 B 6 px Val( 2p) 0.40704 0.40437 41 B 6 px Ryd( 3p) 0.00080 0.90391 42 B 6 py Val( 2p) 0.42086 0.41672 43 B 6 py Ryd( 3p) 0.00125 0.95001 44 B 6 pz Val( 2p) 0.46425 0.45550 45 B 6 pz Ryd( 3p) 0.00266 1.09478 46 B 6 dxy Ryd( 3d) 0.00037 1.95957 47 B 6 dxz Ryd( 3d) 0.00041 2.18577 48 B 6 dyz Ryd( 3d) 0.00035 2.38256 49 B 6 dx2y2 Ryd( 3d) 0.00017 2.18495 50 B 6 dz2 Ryd( 3d) 0.00040 2.38008 51 B 7 S Cor( 1S) 0.99920 -6.19789 52 B 7 S Val( 2S) 0.33597 0.40834 53 B 7 S Ryd( 3S) 0.00221 1.77781 54 B 7 S Ryd( 4S) 0.00003 3.95328 55 B 7 px Val( 2p) 0.40612 0.40355 56 B 7 px Ryd( 3p) 0.00077 0.90083 57 B 7 py Val( 2p) 0.46380 0.45510 58 B 7 py Ryd( 3p) 0.00264 1.09327 59 B 7 pz Val( 2p) 0.42223 0.41795 60 B 7 pz Ryd( 3p) 0.00129 0.95460 61 B 7 dxy Ryd( 3d) 0.00039 2.19553 62 B 7 dxz Ryd( 3d) 0.00038 1.95240 63 B 7 dyz Ryd( 3d) 0.00036 2.37930 64 B 7 dx2y2 Ryd( 3d) 0.00030 2.33374 65 B 7 dz2 Ryd( 3d) 0.00027 2.23195 66 B 8 S Cor( 1S) 0.99920 -6.19789 67 B 8 S Val( 2S) 0.33597 0.40834 68 B 8 S Ryd( 3S) 0.00221 1.77781 69 B 8 S Ryd( 4S) 0.00003 3.95328 70 B 8 px Val( 2p) 0.40612 0.40355 71 B 8 px Ryd( 3p) 0.00077 0.90084 72 B 8 py Val( 2p) 0.46380 0.45509 73 B 8 py Ryd( 3p) 0.00264 1.09327 74 B 8 pz Val( 2p) 0.42223 0.41795 75 B 8 pz Ryd( 3p) 0.00129 0.95460 76 B 8 dxy Ryd( 3d) 0.00039 2.19553 77 B 8 dxz Ryd( 3d) 0.00038 1.95240 78 B 8 dyz Ryd( 3d) 0.00036 2.37930 79 B 8 dx2y2 Ryd( 3d) 0.00030 2.33374 80 B 8 dz2 Ryd( 3d) 0.00027 2.23195 81 B 9 S Cor( 1S) 0.99920 -6.19788 82 B 9 S Val( 2S) 0.33597 0.40834 83 B 9 S Ryd( 3S) 0.00221 1.77781 84 B 9 S Ryd( 4S) 0.00003 3.95328 85 B 9 px Val( 2p) 0.40704 0.40437 86 B 9 px Ryd( 3p) 0.00080 0.90391 87 B 9 py Val( 2p) 0.42086 0.41672 88 B 9 py Ryd( 3p) 0.00125 0.95001 89 B 9 pz Val( 2p) 0.46425 0.45550 90 B 9 pz Ryd( 3p) 0.00266 1.09478 91 B 9 dxy Ryd( 3d) 0.00037 1.95957 92 B 9 dxz Ryd( 3d) 0.00041 2.18577 93 B 9 dyz Ryd( 3d) 0.00035 2.38257 94 B 9 dx2y2 Ryd( 3d) 0.00017 2.18495 95 B 9 dz2 Ryd( 3d) 0.00040 2.38007 96 B 10 S Cor( 1S) 0.99920 -6.19789 97 B 10 S Val( 2S) 0.33597 0.40834 98 B 10 S Ryd( 3S) 0.00221 1.77779 99 B 10 S Ryd( 4S) 0.00003 3.95327 100 B 10 px Val( 2p) 0.47899 0.46867 101 B 10 px Ryd( 3p) 0.00314 1.14395 102 B 10 py Val( 2p) 0.40749 0.40478 103 B 10 py Ryd( 3p) 0.00082 0.90542 104 B 10 pz Val( 2p) 0.40566 0.40314 105 B 10 pz Ryd( 3p) 0.00076 0.89931 106 B 10 dxy Ryd( 3d) 0.00042 2.27637 107 B 10 dxz Ryd( 3d) 0.00041 2.27033 108 B 10 dyz Ryd( 3d) 0.00018 2.08032 109 B 10 dx2y2 Ryd( 3d) 0.00037 2.37655 110 B 10 dz2 Ryd( 3d) 0.00032 2.08934 111 H 11 S Val( 1S) 0.53026 0.36624 112 H 11 S Ryd( 2S) 0.00024 1.09240 113 H 11 px Ryd( 2p) 0.00015 3.33658 114 H 11 py Ryd( 2p) 0.00003 2.69634 115 H 11 pz Ryd( 2p) 0.00003 2.67995 116 H 12 S Val( 1S) 0.53026 0.36624 117 H 12 S Ryd( 2S) 0.00024 1.09240 118 H 12 px Ryd( 2p) 0.00015 3.33659 119 H 12 py Ryd( 2p) 0.00003 2.69634 120 H 12 pz Ryd( 2p) 0.00003 2.67994 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03070 0.00000 0.53026 0.00045 0.53070 H 2 -0.03070 0.00000 0.53026 0.00045 0.53070 H 3 -0.03070 0.00000 0.53026 0.00045 0.53070 H 4 -0.03070 0.00000 0.53026 0.00045 0.53070 B 5 -0.13596 0.99920 1.62811 0.00864 2.63596 B 6 -0.13597 0.99920 1.62812 0.00864 2.63597 B 7 -0.13597 0.99920 1.62812 0.00864 2.63597 B 8 -0.13597 0.99920 1.62812 0.00864 2.63597 B 9 -0.13597 0.99920 1.62812 0.00864 2.63597 B 10 -0.13596 0.99920 1.62811 0.00864 2.63596 H 11 -0.03070 0.00000 0.53026 0.00045 0.53070 H 12 -0.03070 0.00000 0.53026 0.00045 0.53070 ======================================================================= * Total * -1.00000 5.99520 12.95025 0.05455 19.00000 Natural Population -------------------------------------------------------- Core 5.99520 ( 99.9200% of 6) Valence 12.95025 ( 99.6173% of 13) Natural Minimal Basis 18.94545 ( 99.7129% of 19) Natural Rydberg Basis 0.05455 ( 0.2871% of 19) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.53) H 2 1S( 0.53) H 3 1S( 0.53) H 4 1S( 0.53) B 5 [core]2S( 0.34)2p( 1.29) B 6 [core]2S( 0.34)2p( 1.29) B 7 [core]2S( 0.34)2p( 1.29) B 8 [core]2S( 0.34)2p( 1.29) B 9 [core]2S( 0.34)2p( 1.29) B 10 [core]2S( 0.34)2p( 1.29) H 11 1S( 0.53) H 12 1S( 0.53) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 14.81100 4.18900 6 6 0 7 7 11 0.17 2(2) 0.90 14.81100 4.18900 6 6 0 7 7 11 0.17 3(1) 0.80 14.81100 4.18900 6 6 0 7 7 11 0.17 4(2) 0.80 14.81100 4.18900 6 6 0 7 7 11 0.17 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 5(1) 0.70 17.13033 1.86967 6 13 0 0 0 3 0.17 6(2) 0.70 17.13032 1.86968 6 13 0 0 0 3 0.17 7(1) 0.60 17.13033 1.86967 6 13 0 0 0 3 0.17 8(2) 0.60 17.13032 1.86968 6 13 0 0 0 3 0.17 9(1) 0.50 14.19818 4.80182 6 7 0 6 0 11 0.24 10(2) 0.50 14.19818 4.80182 6 7 0 6 0 11 0.24 11(1) 0.70 17.13033 1.86967 6 13 0 0 0 3 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 117 has been relabelled BD Unable to label the NBOs properly: 20 unstarred orbitals 19 occupied orbitals Error Error termination via Lnk1e in C:\G09W\l607.exe at Thu Nov 21 15:10:34 2013. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1