Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69433/Gau-16750.inp -scrdir=/home/scan-user-1/run/69433/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16751. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3638345.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -2.69155 -1.20788 0. C -1.28467 -1.20788 0. C -0.61798 0.01873 0. C -1.37205 1.19351 -0.00024 C -2.77525 1.09071 -0.00038 H 0.48057 0.0585 -0.00095 H -3.25709 -2.1567 0.00012 H -0.72994 -2.15478 0.00026 H -0.88801 2.17844 -0.00034 H -3.4086 1.99577 -0.00046 B -3.43478 -0.08424 -0.0002 H -4.614 -0.12724 -0.00021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 estimate D2E/DX2 ! ! R2 R(1,7) 1.1046 estimate D2E/DX2 ! ! R3 R(1,11) 1.3472 estimate D2E/DX2 ! ! R4 R(2,3) 1.3961 estimate D2E/DX2 ! ! R5 R(2,8) 1.0974 estimate D2E/DX2 ! ! R6 R(3,4) 1.396 estimate D2E/DX2 ! ! R7 R(3,6) 1.0993 estimate D2E/DX2 ! ! R8 R(4,5) 1.407 estimate D2E/DX2 ! ! R9 R(4,9) 1.0974 estimate D2E/DX2 ! ! R10 R(5,10) 1.1047 estimate D2E/DX2 ! ! R11 R(5,11) 1.3474 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.7972 estimate D2E/DX2 ! ! A2 A(2,1,11) 123.4828 estimate D2E/DX2 ! ! A3 A(7,1,11) 115.72 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5252 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.3635 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.1114 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7792 estimate D2E/DX2 ! ! A8 A(2,3,6) 120.5988 estimate D2E/DX2 ! ! A9 A(4,3,6) 120.6219 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.5054 estimate D2E/DX2 ! ! A11 A(3,4,9) 121.1328 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.3618 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.7935 estimate D2E/DX2 ! ! A14 A(4,5,11) 123.4969 estimate D2E/DX2 ! ! A15 A(10,5,11) 115.7097 estimate D2E/DX2 ! ! A16 A(1,11,5) 117.2105 estimate D2E/DX2 ! ! A17 A(1,11,12) 121.3947 estimate D2E/DX2 ! ! A18 A(5,11,12) 121.3947 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9926 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -0.0086 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.01 estimate D2E/DX2 ! ! D4 D(11,1,2,8) 179.9941 estimate D2E/DX2 ! ! D5 D(2,1,11,5) -0.001 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 179.999 estimate D2E/DX2 ! ! D7 D(7,1,11,5) -179.9985 estimate D2E/DX2 ! ! D8 D(7,1,11,12) 0.0015 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0113 estimate D2E/DX2 ! ! D10 D(1,2,3,6) -179.9425 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9952 estimate D2E/DX2 ! ! D12 D(8,2,3,6) 0.0736 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0043 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9944 estimate D2E/DX2 ! ! D15 D(6,3,4,5) 179.9354 estimate D2E/DX2 ! ! D16 D(6,3,4,9) -0.0632 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 179.9933 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 0.0051 estimate D2E/DX2 ! ! D19 D(9,4,5,10) -0.008 estimate D2E/DX2 ! ! D20 D(9,4,5,11) -179.9962 estimate D2E/DX2 ! ! D21 D(4,5,11,1) -0.0067 estimate D2E/DX2 ! ! D22 D(4,5,11,12) 179.9933 estimate D2E/DX2 ! ! D23 D(10,5,11,1) -179.9955 estimate D2E/DX2 ! ! D24 D(10,5,11,12) 0.0045 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691546 -1.207880 0.000000 2 6 0 -1.284668 -1.207880 0.000000 3 6 0 -0.617977 0.018727 0.000000 4 6 0 -1.372050 1.193514 -0.000241 5 6 0 -2.775252 1.090709 -0.000382 6 1 0 0.480567 0.058503 -0.000950 7 1 0 -3.257093 -2.156701 0.000122 8 1 0 -0.729936 -2.154781 0.000264 9 1 0 -0.888014 2.178438 -0.000342 10 1 0 -3.408601 1.995772 -0.000463 11 5 0 -3.434782 -0.084242 -0.000197 12 1 0 -4.613999 -0.127237 -0.000207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406878 0.000000 3 C 2.409202 1.396081 0.000000 4 C 2.740030 2.402983 1.395977 0.000000 5 C 2.300113 2.739590 2.408938 1.406963 0.000000 6 H 3.415557 2.172506 1.099264 2.172657 3.415524 7 H 1.104584 2.188772 3.420149 3.844129 3.282962 8 H 2.178195 1.097428 2.176390 3.409309 3.836212 9 H 3.836649 3.409470 2.176527 1.097436 2.178261 10 H 3.282919 3.843758 3.419984 2.188871 1.104658 11 B 1.347205 2.426016 2.818686 2.426422 1.347401 12 H 2.205360 3.500319 3.998686 3.500659 2.205534 6 7 8 9 10 6 H 0.000000 7 H 4.344794 0.000000 8 H 2.522686 2.527158 0.000000 9 H 2.523319 4.940239 4.336101 0.000000 10 H 4.344956 4.155236 4.939872 2.527197 0.000000 11 B 3.917950 2.080062 3.406365 3.406721 2.080179 12 H 5.097950 2.441294 4.381424 4.381677 2.441342 11 12 11 B 0.000000 12 H 1.180000 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 0.736531 -1.147850 -0.000154 2 6 0 -0.669246 -1.203475 -0.000154 3 6 0 -1.383914 -0.004187 -0.000154 4 6 0 -0.676879 1.199496 0.000087 5 6 0 0.729290 1.152251 0.000228 6 1 0 -2.483171 -0.007876 0.000796 7 1 0 1.339151 -2.073568 -0.000276 8 1 0 -1.186106 -2.171569 -0.000418 9 1 0 -1.199479 2.164512 0.000188 10 1 0 1.326360 2.081648 0.000309 11 5 0 1.434760 0.004296 0.000043 12 1 0 2.614754 0.007958 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9762866 5.6816419 2.9126204 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 194.3169618624 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (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) Beta Orbitals: Occupied (A) (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) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Keep R1 and R2 ints in memory in canonical form, NReq=53819716. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.887486469 A.U. after 21 cycles Convg = 0.6890D-08 -V/T = 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7743 S= 0.5121 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7743, after 0.7503 ********************************************************************** 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) (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) Beta Orbitals: Occupied (A) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22744 -10.20062 -10.20060 -10.16197 -10.16186 Alpha occ. eigenvalues -- -6.66654 -0.84863 -0.73649 -0.70851 -0.59548 Alpha occ. eigenvalues -- -0.55151 -0.51645 -0.43151 -0.41524 -0.41183 Alpha occ. eigenvalues -- -0.40082 -0.37611 -0.30494 -0.29872 -0.25543 Alpha occ. eigenvalues -- -0.25466 Alpha virt. eigenvalues -- -0.01067 0.01433 0.08492 0.14257 0.14721 Alpha virt. eigenvalues -- 0.17006 0.17150 0.17513 0.23490 0.27702 Alpha virt. eigenvalues -- 0.28391 0.30066 0.30868 0.39125 0.41172 Alpha virt. eigenvalues -- 0.44394 0.49337 0.52026 0.54162 0.57354 Alpha virt. eigenvalues -- 0.58501 0.59156 0.59678 0.64608 0.65577 Alpha virt. eigenvalues -- 0.73008 0.73252 0.73879 0.79352 0.80417 Alpha virt. eigenvalues -- 0.82001 0.82340 0.83326 0.88511 0.90744 Alpha virt. eigenvalues -- 0.91044 1.00857 1.05143 1.07506 1.08897 Alpha virt. eigenvalues -- 1.15494 1.17579 1.17623 1.20706 1.26285 Alpha virt. eigenvalues -- 1.33277 1.36864 1.41207 1.41324 1.42133 Alpha virt. eigenvalues -- 1.52157 1.64016 1.72690 1.83465 1.87956 Alpha virt. eigenvalues -- 1.88635 1.92032 1.95858 1.97243 1.98391 Alpha virt. eigenvalues -- 2.00256 2.03618 2.07173 2.21443 2.28680 Alpha virt. eigenvalues -- 2.29297 2.32485 2.33558 2.36827 2.39176 Alpha virt. eigenvalues -- 2.39951 2.41417 2.43063 2.45819 2.47256 Alpha virt. eigenvalues -- 2.49860 2.51708 2.55503 2.56512 2.64307 Alpha virt. eigenvalues -- 2.73872 2.78670 2.81039 2.99724 2.99806 Alpha virt. eigenvalues -- 3.05851 3.16893 3.19795 3.21802 3.31240 Alpha virt. eigenvalues -- 3.46526 3.50183 3.67162 4.00507 4.17425 Alpha virt. eigenvalues -- 4.19555 4.45475 4.48223 4.80387 Beta occ. eigenvalues -- -10.22131 -10.20223 -10.20222 -10.15840 -10.15830 Beta occ. eigenvalues -- -6.66401 -0.84000 -0.73360 -0.69118 -0.58826 Beta occ. eigenvalues -- -0.54588 -0.51327 -0.42765 -0.41117 -0.41030 Beta occ. eigenvalues -- -0.39675 -0.34922 -0.29962 -0.29692 -0.24549 Beta virt. eigenvalues -- -0.16451 0.00980 0.03976 0.08672 0.14278 Beta virt. eigenvalues -- 0.15074 0.17164 0.17417 0.19715 0.24374 Beta virt. eigenvalues -- 0.28293 0.28615 0.30248 0.31220 0.39448 Beta virt. eigenvalues -- 0.41371 0.46185 0.49719 0.52380 0.55671 Beta virt. eigenvalues -- 0.57507 0.59466 0.59475 0.59762 0.66263 Beta virt. eigenvalues -- 0.66576 0.73522 0.74456 0.75177 0.79721 Beta virt. eigenvalues -- 0.80467 0.82441 0.82642 0.83573 0.89264 Beta virt. eigenvalues -- 0.90993 0.91208 1.00882 1.05474 1.08085 Beta virt. eigenvalues -- 1.09564 1.15592 1.19403 1.19418 1.21144 Beta virt. eigenvalues -- 1.26906 1.34322 1.37990 1.42046 1.42298 Beta virt. eigenvalues -- 1.42655 1.53045 1.65446 1.73009 1.84045 Beta virt. eigenvalues -- 1.88011 1.88885 1.92837 1.96905 1.98470 Beta virt. eigenvalues -- 1.99024 2.00851 2.03672 2.08516 2.23326 Beta virt. eigenvalues -- 2.28986 2.30230 2.33099 2.33844 2.37340 Beta virt. eigenvalues -- 2.39352 2.40175 2.42025 2.42929 2.46047 Beta virt. eigenvalues -- 2.48294 2.49990 2.51883 2.56345 2.57008 Beta virt. eigenvalues -- 2.65520 2.74608 2.79145 2.81440 2.99905 Beta virt. eigenvalues -- 3.00044 3.06292 3.17033 3.19881 3.21827 Beta virt. eigenvalues -- 3.31401 3.46826 3.50308 3.67873 4.00831 Beta virt. eigenvalues -- 4.18347 4.19636 4.46084 4.48810 4.81130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.707273 0.590299 -0.027247 -0.029922 -0.027966 0.004155 2 C 0.590299 4.870333 0.476884 -0.056921 -0.029933 -0.041998 3 C -0.027247 0.476884 4.952388 0.477082 -0.027248 0.369831 4 C -0.029922 -0.056921 0.477082 4.870278 0.590139 -0.041987 5 C -0.027966 -0.029933 -0.027248 0.590139 4.707749 0.004155 6 H 0.004155 -0.041998 0.369831 -0.041987 0.004155 0.609477 7 H 0.359790 -0.031703 0.006988 0.000625 0.005379 -0.000150 8 H -0.037252 0.365002 -0.057476 0.005273 0.000019 -0.005847 9 H 0.000018 0.005268 -0.057449 0.365024 -0.037254 -0.005839 10 H 0.005377 0.000626 0.006987 -0.031699 0.359766 -0.000150 11 B 0.514503 -0.036562 -0.074234 -0.036589 0.514325 0.000739 12 H -0.027417 0.002464 0.001105 0.002461 -0.027431 0.000017 7 8 9 10 11 12 1 C 0.359790 -0.037252 0.000018 0.005377 0.514503 -0.027417 2 C -0.031703 0.365002 0.005268 0.000626 -0.036562 0.002464 3 C 0.006988 -0.057476 -0.057449 0.006987 -0.074234 0.001105 4 C 0.000625 0.005273 0.365024 -0.031699 -0.036589 0.002461 5 C 0.005379 0.000019 -0.037254 0.359766 0.514325 -0.027431 6 H -0.000150 -0.005847 -0.005839 -0.000150 0.000739 0.000017 7 H 0.666644 -0.009586 0.000015 -0.000356 -0.066024 -0.007530 8 H -0.009586 0.640590 -0.000141 0.000015 0.008762 -0.000188 9 H 0.000015 -0.000141 0.640530 -0.009583 0.008753 -0.000188 10 H -0.000356 0.000015 -0.009583 0.666597 -0.066000 -0.007528 11 B -0.066024 0.008762 0.008753 -0.066000 3.871511 0.375877 12 H -0.007530 -0.000188 -0.000188 -0.007528 0.375877 0.775980 Mulliken atomic charges: 1 1 C -0.031611 2 C -0.113759 3 C -0.047610 4 C -0.113764 5 C -0.031699 6 H 0.107599 7 H 0.075907 8 H 0.090830 9 H 0.090845 10 H 0.075949 11 B -0.015063 12 H -0.087623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044296 2 C -0.022929 3 C 0.059989 4 C -0.022920 5 C 0.044250 11 B -0.102685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.262572 -0.019200 -0.011906 -0.001686 -0.002753 -0.000021 2 C -0.019200 -0.142432 0.020203 0.001090 -0.001703 0.000371 3 C -0.011906 0.020203 0.466529 0.020075 -0.011932 0.001916 4 C -0.001686 0.001090 0.020075 -0.143064 -0.019139 0.000374 5 C -0.002753 -0.001703 -0.011932 -0.019139 0.263645 -0.000021 6 H -0.000021 0.000371 0.001916 0.000374 -0.000021 -0.023900 7 H 0.002288 0.000870 -0.000085 -0.000089 0.000216 0.000005 8 H -0.000135 0.001409 -0.000055 0.000001 -0.000065 0.000126 9 H -0.000065 0.000001 -0.000052 0.001408 -0.000138 0.000126 10 H 0.000217 -0.000089 -0.000086 0.000870 0.002291 0.000005 11 B 0.058394 -0.005592 -0.010686 -0.005573 0.058496 -0.000043 12 H -0.001072 0.000011 -0.000068 0.000011 -0.001071 0.000000 7 8 9 10 11 12 1 C 0.002288 -0.000135 -0.000065 0.000217 0.058394 -0.001072 2 C 0.000870 0.001409 0.000001 -0.000089 -0.005592 0.000011 3 C -0.000085 -0.000055 -0.000052 -0.000086 -0.010686 -0.000068 4 C -0.000089 0.000001 0.001408 0.000870 -0.005573 0.000011 5 C 0.000216 -0.000065 -0.000138 0.002291 0.058496 -0.001071 6 H 0.000005 0.000126 0.000126 0.000005 -0.000043 0.000000 7 H -0.017903 0.000335 -0.000001 0.000011 0.000382 0.000164 8 H 0.000335 0.002277 -0.000001 -0.000001 0.000053 0.000005 9 H -0.000001 -0.000001 0.002303 0.000336 0.000053 0.000005 10 H 0.000011 -0.000001 0.000336 -0.017956 0.000381 0.000164 11 B 0.000382 0.000053 0.000053 0.000381 0.193991 0.007929 12 H 0.000164 0.000005 0.000005 0.000164 0.007929 -0.020586 Mulliken atomic spin densities: 1 1 C 0.286633 2 C -0.145062 3 C 0.473852 4 C -0.145723 5 C 0.287827 6 H -0.021063 7 H -0.013807 8 H 0.003949 9 H 0.003975 10 H -0.013858 11 B 0.297785 12 H -0.014508 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 450.5786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1132 Y= -0.0058 Z= 0.0003 Tot= 2.1132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3150 YY= -32.8427 ZZ= -36.9309 XY= -0.0056 XZ= -0.0012 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2854 YY= 2.1868 ZZ= -1.9013 XY= -0.0056 XZ= -0.0012 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9880 YYY= -0.0197 ZZZ= 0.0003 XYY= -2.5735 XXY= -0.0528 XXZ= 0.0035 XZZ= -0.7374 YZZ= -0.0019 YYZ= -0.0007 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.4453 YYYY= -270.7773 ZZZZ= -38.1340 XXXY= -0.1307 XXXZ= -0.0130 YYYX= -0.0109 YYYZ= -0.0123 ZZZX= -0.0027 ZZZY= -0.0184 XXYY= -92.8699 XXZZ= -60.5549 YYZZ= -58.4920 XXYZ= -0.0043 YYXZ= -0.0003 ZZXY= 0.0006 N-N= 1.943169618624D+02 E-N=-1.336474580304D+03 KE= 3.258912241527D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.01885 21.18714 7.56010 7.06727 2 C(13) -0.02221 -24.96564 -8.90836 -8.32764 3 C(13) 0.04702 52.85685 18.86064 17.63115 4 C(13) -0.02228 -25.04752 -8.93758 -8.35495 5 C(13) 0.01894 21.29758 7.59951 7.10411 6 H(1) -0.00692 -30.94844 -11.04317 -10.32329 7 H(1) -0.00415 -18.53525 -6.61384 -6.18269 8 H(1) 0.00126 5.62698 2.00784 1.87696 9 H(1) 0.00127 5.66517 2.02147 1.88970 10 H(1) -0.00416 -18.60261 -6.63787 -6.20516 11 B(11) 0.00522 7.49286 2.67364 2.49935 12 H(1) -0.00336 -14.99788 -5.35162 -5.00275 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.154514 -0.138127 0.292641 2 Atom 0.053317 0.047678 -0.100996 3 Atom -0.225403 -0.242195 0.467598 4 Atom 0.053584 0.048024 -0.101608 5 Atom -0.155072 -0.138709 0.293781 6 Atom 0.034689 -0.031600 -0.003089 7 Atom -0.014199 0.018799 -0.004600 8 Atom 0.001514 0.004897 -0.006411 9 Atom 0.001526 0.004889 -0.006414 10 Atom -0.014440 0.019041 -0.004601 11 Atom -0.084821 -0.067633 0.152454 12 Atom 0.020096 -0.015330 -0.004766 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000408 -0.000106 -0.000067 2 Atom -0.004165 -0.000040 0.000040 3 Atom 0.000045 0.000424 -0.000056 4 Atom 0.004202 -0.000037 0.000001 5 Atom -0.000499 -0.000145 -0.000029 6 Atom 0.000211 -0.000042 -0.000002 7 Atom -0.017460 -0.000002 -0.000002 8 Atom -0.002539 0.000001 0.000003 9 Atom 0.002535 0.000002 -0.000001 10 Atom 0.017319 0.000000 0.000009 11 Atom -0.000084 0.000035 -0.000051 12 Atom 0.000094 -0.000007 -0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1545 -20.736 -7.399 -6.917 0.9997 -0.0249 0.0002 1 C(13) Bbb -0.1381 -18.534 -6.613 -6.182 0.0249 0.9997 0.0002 Bcc 0.2926 39.270 14.012 13.099 -0.0002 -0.0002 1.0000 Baa -0.1010 -13.553 -4.836 -4.521 0.0003 -0.0003 1.0000 2 C(13) Bbb 0.0455 6.101 2.177 2.035 0.4687 0.8833 0.0001 Bcc 0.0555 7.451 2.659 2.485 0.8833 -0.4687 -0.0003 Baa -0.2422 -32.500 -11.597 -10.841 -0.0027 1.0000 0.0001 3 C(13) Bbb -0.2254 -30.247 -10.793 -10.089 1.0000 0.0027 -0.0006 Bcc 0.4676 62.747 22.390 20.930 0.0006 -0.0001 1.0000 Baa -0.1016 -13.635 -4.865 -4.548 0.0002 0.0000 1.0000 4 C(13) Bbb 0.0458 6.141 2.191 2.049 -0.4734 0.8808 0.0001 Bcc 0.0558 7.493 2.674 2.500 0.8808 0.4734 -0.0002 Baa -0.1551 -20.811 -7.426 -6.942 0.9995 0.0305 0.0003 5 C(13) Bbb -0.1387 -18.611 -6.641 -6.208 -0.0305 0.9995 0.0001 Bcc 0.2938 39.423 14.067 13.150 -0.0003 -0.0001 1.0000 Baa -0.0316 -16.861 -6.016 -5.624 -0.0032 1.0000 0.0001 6 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 0.0011 -0.0001 1.0000 Bcc 0.0347 18.509 6.604 6.174 1.0000 0.0032 -0.0011 Baa -0.0217 -11.590 -4.136 -3.866 0.9184 0.3957 0.0002 7 H(1) Bbb -0.0046 -2.454 -0.876 -0.819 -0.0002 0.0000 1.0000 Bcc 0.0263 14.044 5.011 4.685 -0.3957 0.9184 0.0000 Baa -0.0064 -3.421 -1.221 -1.141 -0.0002 -0.0003 1.0000 8 H(1) Bbb 0.0002 0.083 0.029 0.028 0.8816 0.4720 0.0003 Bcc 0.0063 3.338 1.191 1.113 -0.4720 0.8816 0.0001 Baa -0.0064 -3.422 -1.221 -1.142 -0.0004 0.0001 1.0000 9 H(1) Bbb 0.0002 0.088 0.032 0.029 0.8811 -0.4729 0.0004 Bcc 0.0062 3.334 1.190 1.112 0.4729 0.8811 0.0000 Baa -0.0218 -11.624 -4.148 -3.877 0.9206 -0.3905 0.0002 10 H(1) Bbb -0.0046 -2.455 -0.876 -0.819 -0.0003 -0.0002 1.0000 Bcc 0.0264 14.079 5.024 4.696 0.3905 0.9206 0.0003 Baa -0.0848 -14.523 -5.182 -4.844 1.0000 0.0049 -0.0001 11 B(11) Bbb -0.0676 -11.580 -4.132 -3.863 -0.0049 1.0000 0.0002 Bcc 0.1525 26.102 9.314 8.707 0.0001 -0.0002 1.0000 Baa -0.0153 -8.179 -2.919 -2.728 -0.0026 1.0000 0.0002 12 H(1) Bbb -0.0048 -2.543 -0.907 -0.848 0.0003 -0.0002 1.0000 Bcc 0.0201 10.722 3.826 3.577 1.0000 0.0026 -0.0003 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.095949009 -0.163880438 0.000025546 2 6 -0.031093271 -0.032332178 0.000046538 3 6 0.019811757 0.000729206 -0.000096726 4 6 -0.033371238 0.029939366 0.000009585 5 6 0.083617843 0.170326581 -0.000005250 6 1 -0.007735290 -0.000262290 0.000048742 7 1 0.017286248 -0.002446749 -0.000002756 8 1 -0.000791923 0.007447393 -0.000012807 9 1 -0.000238886 -0.007503396 -0.000001272 10 1 0.017084407 0.003668920 -0.000009293 11 5 -0.149437472 -0.005291034 -0.000007247 12 1 -0.011081184 -0.000395381 0.000004940 ------------------------------------------------------------------- Cartesian Forces: Max 0.170326581 RMS 0.052637732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.175371797 RMS 0.036440849 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02058 0.02069 0.02101 0.02141 0.02311 Eigenvalues --- 0.02571 0.02689 0.03040 0.03315 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26185 0.33172 Eigenvalues --- 0.33180 0.33764 0.33967 0.33968 0.40936 Eigenvalues --- 0.43516 0.44501 0.46000 0.53391 0.54774 RFO step: Lambda=-1.14945719D-01 EMin= 2.05767186D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.06320114 RMS(Int)= 0.00088901 Iteration 2 RMS(Cart)= 0.00107689 RMS(Int)= 0.00009514 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65861 -0.02722 0.00000 -0.03300 -0.03300 2.62561 R2 2.08736 -0.00675 0.00000 -0.01036 -0.01036 2.07700 R3 2.54585 0.17537 0.00000 0.18612 0.18598 2.73183 R4 2.63821 0.03548 0.00000 0.03413 0.03428 2.67249 R5 2.07384 -0.00683 0.00000 -0.01030 -0.01030 2.06354 R6 2.63801 0.03546 0.00000 0.03409 0.03424 2.67225 R7 2.07731 -0.00774 0.00000 -0.01173 -0.01173 2.06557 R8 2.65877 -0.02722 0.00000 -0.03301 -0.03301 2.62576 R9 2.07385 -0.00684 0.00000 -0.01032 -0.01032 2.06353 R10 2.08750 -0.00679 0.00000 -0.01043 -0.01043 2.07707 R11 2.54622 0.17517 0.00000 0.18603 0.18588 2.73210 R12 2.22988 0.01109 0.00000 0.02019 0.02019 2.25007 A1 2.10831 -0.00461 0.00000 -0.02409 -0.02402 2.08429 A2 2.15518 -0.02438 0.00000 -0.03569 -0.03584 2.11934 A3 2.01970 0.02900 0.00000 0.05978 0.05985 2.07955 A4 2.06865 0.01191 0.00000 0.01024 0.01039 2.07904 A5 2.10074 -0.00276 0.00000 0.00285 0.00278 2.10352 A6 2.11379 -0.00915 0.00000 -0.01309 -0.01317 2.10063 A7 2.07309 0.03863 0.00000 0.05058 0.05088 2.12397 A8 2.10485 -0.01930 0.00000 -0.02525 -0.02539 2.07945 A9 2.10525 -0.01933 0.00000 -0.02534 -0.02548 2.07977 A10 2.06831 0.01197 0.00000 0.01031 0.01047 2.07877 A11 2.11417 -0.00919 0.00000 -0.01317 -0.01324 2.10092 A12 2.10071 -0.00277 0.00000 0.00285 0.00278 2.10349 A13 2.10824 -0.00461 0.00000 -0.02407 -0.02399 2.08425 A14 2.15543 -0.02439 0.00000 -0.03574 -0.03589 2.11954 A15 2.01951 0.02900 0.00000 0.05981 0.05988 2.07940 A16 2.04571 -0.01373 0.00000 0.00030 0.00000 2.04571 A17 2.11874 0.00688 0.00000 -0.00013 0.00003 2.11876 A18 2.11874 0.00686 0.00000 -0.00018 -0.00002 2.11871 D1 -3.14146 -0.00001 0.00000 -0.00003 -0.00003 -3.14150 D2 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D3 0.00018 -0.00001 0.00000 -0.00005 -0.00005 0.00013 D4 3.14149 -0.00001 0.00000 -0.00001 -0.00001 3.14148 D5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D9 -0.00020 0.00001 0.00000 0.00006 0.00006 -0.00013 D10 -3.14059 -0.00002 0.00000 -0.00009 -0.00009 -3.14068 D11 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14148 D12 0.00128 -0.00003 0.00000 -0.00013 -0.00013 0.00115 D13 0.00007 -0.00001 0.00000 -0.00005 -0.00005 0.00002 D14 -3.14149 -0.00001 0.00000 -0.00005 -0.00005 -3.14155 D15 3.14047 0.00002 0.00000 0.00010 0.00010 3.14057 D16 -0.00110 0.00002 0.00000 0.00011 0.00011 -0.00100 D17 3.14148 0.00001 0.00000 0.00004 0.00003 3.14151 D18 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D19 -0.00014 0.00001 0.00000 0.00003 0.00003 -0.00011 D20 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14152 D21 -0.00012 0.00001 0.00000 0.00002 0.00002 -0.00010 D22 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D23 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D24 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.175372 0.000450 NO RMS Force 0.036441 0.000300 NO Maximum Displacement 0.218711 0.001800 NO RMS Displacement 0.062927 0.001200 NO Predicted change in Energy=-5.699846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682174 -1.291576 0.000008 2 6 0 -1.293651 -1.241782 0.000007 3 6 0 -0.650146 0.017550 -0.000044 4 6 0 -1.383513 1.226615 -0.000255 5 6 0 -2.772041 1.174869 -0.000391 6 1 0 0.442190 0.057172 -0.000915 7 1 0 -3.187422 -2.267661 0.000138 8 1 0 -0.705704 -2.161962 0.000273 9 1 0 -0.864366 2.187288 -0.000335 10 1 0 -3.347206 2.111508 -0.000477 11 5 0 -3.479714 -0.085861 -0.000203 12 1 0 -4.669609 -0.129223 -0.000201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389415 0.000000 3 C 2.417219 1.414219 0.000000 4 C 2.833338 2.470032 1.414095 0.000000 5 C 2.468082 2.832991 2.416987 1.389492 0.000000 6 H 3.403053 2.168046 1.093055 2.168130 3.403018 7 H 1.099099 2.153786 3.414668 3.932436 3.467500 8 H 2.159630 1.091977 2.180220 3.455702 3.924817 9 H 3.925165 3.455836 2.180287 1.091974 2.159680 10 H 3.467456 3.932129 3.414497 2.153863 1.099140 11 B 1.445621 2.472857 2.831456 2.473186 1.445766 12 H 2.302382 3.554557 4.022141 3.554817 2.302481 6 7 8 9 10 6 H 0.000000 7 H 4.310328 0.000000 8 H 2.498443 2.483968 0.000000 9 H 2.498897 5.024257 4.352143 0.000000 10 H 4.310431 4.382084 5.023951 2.483996 0.000000 11 B 3.924511 2.201292 3.464870 3.465148 2.201361 12 H 5.115196 2.601883 4.454724 4.454895 2.601851 11 12 11 B 0.000000 12 H 1.190685 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.235295 0.715329 -0.000168 2 6 0 1.233823 -0.674085 -0.000168 3 6 0 -0.002366 -1.360999 -0.000116 4 6 0 -1.236205 -0.670127 0.000094 5 6 0 -1.232783 0.719361 0.000231 6 1 0 -0.003973 -2.454053 0.000754 7 1 0 2.193217 1.254220 -0.000298 8 1 0 2.173895 -1.229673 -0.000434 9 1 0 -2.178242 -1.222372 0.000175 10 1 0 -2.188860 1.261601 0.000316 11 5 0 0.002571 1.470453 0.000042 12 1 0 0.004523 2.661136 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7020693 5.4708869 2.7920432 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 190.7261899914 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (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) Beta Orbitals: Occupied (A) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7854 S= 0.5176 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=53820300. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.940869563 A.U. after 19 cycles Convg = 0.6831D-08 -V/T = 2.0083 = 0.0000 = 0.0000 = 0.5000 = 0.7750 S= 0.5124 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7750, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036818297 -0.066025166 0.000010564 2 6 -0.015548458 -0.009557472 0.000035748 3 6 0.010014278 0.000327380 -0.000079119 4 6 -0.016266275 0.008393514 0.000008776 5 6 0.031855539 0.068503153 0.000008836 6 1 -0.003395233 -0.000110100 0.000040880 7 1 0.009195026 0.001155345 -0.000001802 8 1 0.001368197 0.004471313 -0.000011900 9 1 0.001698836 -0.004367701 -0.000002452 10 1 0.009267740 -0.000499657 -0.000006784 11 5 -0.060766727 -0.002140025 -0.000004782 12 1 -0.004241220 -0.000150584 0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.068503153 RMS 0.021169612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.069188471 RMS 0.014413220 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.34D-02 DEPred=-5.70D-02 R= 9.37D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.37D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02057 0.02068 0.02104 0.02141 0.02307 Eigenvalues --- 0.02601 0.02720 0.03035 0.03315 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16203 Eigenvalues --- 0.21964 0.22000 0.22365 0.26214 0.33091 Eigenvalues --- 0.33176 0.33768 0.33968 0.33973 0.41270 Eigenvalues --- 0.43095 0.44579 0.46028 0.54814 0.57375 RFO step: Lambda=-3.18334530D-03 EMin= 2.05665686D-02 Quartic linear search produced a step of 1.04922. Iteration 1 RMS(Cart)= 0.07981775 RMS(Int)= 0.00295845 Iteration 2 RMS(Cart)= 0.00320384 RMS(Int)= 0.00022846 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00022845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 -0.01106 -0.03462 -0.00257 -0.03717 2.58844 R2 2.07700 -0.00525 -0.01088 -0.01756 -0.02844 2.04856 R3 2.73183 0.06919 0.19513 -0.00351 0.19127 2.92310 R4 2.67249 0.01024 0.03596 -0.02009 0.01623 2.68871 R5 2.06354 -0.00303 -0.01081 -0.00361 -0.01442 2.04912 R6 2.67225 0.01027 0.03592 -0.01990 0.01638 2.68863 R7 2.06557 -0.00340 -0.01231 -0.00391 -0.01622 2.04935 R8 2.62576 -0.01109 -0.03464 -0.00268 -0.03730 2.58846 R9 2.06353 -0.00303 -0.01083 -0.00360 -0.01443 2.04910 R10 2.07707 -0.00528 -0.01094 -0.01762 -0.02856 2.04851 R11 2.73210 0.06909 0.19503 -0.00355 0.19114 2.92324 R12 2.25007 0.00424 0.02118 0.00505 0.02624 2.27631 A1 2.08429 -0.00300 -0.02520 -0.04175 -0.06678 2.01751 A2 2.11934 -0.00986 -0.03760 -0.00796 -0.04591 2.07344 A3 2.07955 0.01286 0.06280 0.04971 0.11268 2.19223 A4 2.07904 0.00717 0.01090 0.01767 0.02893 2.10797 A5 2.10352 0.00009 0.00291 0.02706 0.02979 2.13331 A6 2.10063 -0.00726 -0.01381 -0.04473 -0.05872 2.04190 A7 2.12397 0.01308 0.05338 -0.01722 0.03686 2.16083 A8 2.07945 -0.00653 -0.02664 0.00873 -0.01827 2.06118 A9 2.07977 -0.00655 -0.02674 0.00850 -0.01859 2.06117 A10 2.07877 0.00721 0.01098 0.01790 0.02924 2.10802 A11 2.10092 -0.00729 -0.01389 -0.04493 -0.05900 2.04192 A12 2.10349 0.00008 0.00291 0.02703 0.02976 2.13325 A13 2.08425 -0.00299 -0.02518 -0.04166 -0.06667 2.01758 A14 2.11954 -0.00989 -0.03766 -0.00817 -0.04616 2.07338 A15 2.07940 0.01287 0.06283 0.04983 0.11283 2.19223 A16 2.04571 -0.00771 0.00000 -0.00221 -0.00296 2.04274 A17 2.11876 0.00386 0.00003 0.00113 0.00153 2.12029 A18 2.11871 0.00385 -0.00002 0.00108 0.00143 2.12015 D1 -3.14150 0.00000 -0.00004 -0.00041 -0.00045 3.14123 D2 -0.00015 0.00000 0.00000 0.00010 0.00012 -0.00003 D3 0.00013 -0.00001 -0.00005 -0.00048 -0.00052 -0.00039 D4 3.14148 0.00000 -0.00001 0.00004 0.00006 3.14154 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 -3.14159 0.00000 0.00002 0.00011 0.00012 -3.14148 D7 -3.14157 0.00000 -0.00001 -0.00005 -0.00005 3.14156 D8 0.00004 0.00000 0.00001 0.00004 0.00005 0.00009 D9 -0.00013 0.00001 0.00007 0.00075 0.00083 0.00070 D10 -3.14068 -0.00002 -0.00010 -0.00122 -0.00132 3.14119 D11 -3.14148 0.00000 0.00003 0.00022 0.00027 -3.14121 D12 0.00115 -0.00002 -0.00014 -0.00175 -0.00187 -0.00072 D13 0.00002 -0.00001 -0.00006 -0.00053 -0.00059 -0.00057 D14 -3.14155 -0.00001 -0.00005 -0.00055 -0.00061 3.14103 D15 3.14057 0.00002 0.00011 0.00144 0.00156 -3.14106 D16 -0.00100 0.00002 0.00011 0.00142 0.00154 0.00054 D17 3.14151 0.00001 0.00004 0.00035 0.00036 -3.14132 D18 0.00010 0.00000 0.00001 0.00005 0.00005 0.00015 D19 -0.00011 0.00000 0.00003 0.00036 0.00038 0.00027 D20 -3.14152 0.00000 0.00000 0.00006 0.00007 -3.14145 D21 -0.00010 0.00000 0.00002 0.00021 0.00022 0.00012 D22 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D23 -3.14151 0.00000 0.00000 -0.00008 -0.00010 3.14157 D24 0.00006 0.00000 -0.00002 -0.00017 -0.00020 -0.00014 Item Value Threshold Converged? Maximum Force 0.069188 0.000450 NO RMS Force 0.014413 0.000300 NO Maximum Displacement 0.247024 0.001800 NO RMS Displacement 0.078728 0.001200 NO Predicted change in Energy=-6.609675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685136 -1.376863 0.000001 2 6 0 -1.320139 -1.262940 0.000001 3 6 0 -0.696266 0.015794 -0.000619 4 6 0 -1.411660 1.245619 -0.000449 5 6 0 -2.781339 1.259810 -0.000321 6 1 0 0.387484 0.055346 -0.000204 7 1 0 -3.070516 -2.390099 0.000146 8 1 0 -0.667555 -2.128931 0.000163 9 1 0 -0.823952 2.156872 -0.000430 10 1 0 -3.239560 2.242228 -0.000466 11 5 0 -3.540473 -0.088023 -0.000165 12 1 0 -4.744244 -0.131874 -0.000052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369743 0.000000 3 C 2.427982 1.422806 0.000000 4 C 2.915331 2.510227 1.422764 0.000000 5 C 2.638428 2.915368 2.427984 1.369752 0.000000 6 H 3.390017 2.157279 1.084471 2.157236 3.390010 7 H 1.084050 2.081900 3.380146 3.996279 3.661347 8 H 2.153193 1.084347 2.144917 3.455616 3.993952 9 H 3.993907 3.455621 2.144882 1.084336 2.153157 10 H 3.661312 3.996296 3.380142 2.081934 1.084026 11 B 1.546839 2.512034 2.846101 2.512060 1.546913 12 H 2.406225 3.606078 4.050670 3.606050 2.406196 6 7 8 9 10 6 H 0.000000 7 H 4.235323 0.000000 8 H 2.425731 2.417112 0.000000 9 H 2.425693 5.071686 4.288656 0.000000 10 H 4.235316 4.635410 5.071711 2.417116 0.000000 11 B 3.930572 2.349556 3.524055 3.524066 2.349600 12 H 5.135141 2.810861 4.539563 4.539499 2.810771 11 12 11 B 0.000000 12 H 1.204569 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.319202 0.703753 -0.000244 2 6 0 1.255122 -0.664491 -0.000245 3 6 0 -0.000014 -1.334572 0.000375 4 6 0 -1.255105 -0.664493 0.000205 5 6 0 -1.319226 0.703757 0.000078 6 1 0 -0.000026 -2.419043 -0.000040 7 1 0 2.317713 1.125820 -0.000390 8 1 0 2.144332 -1.285066 -0.000407 9 1 0 -2.144324 -1.285036 0.000186 10 1 0 -2.317698 1.125855 0.000222 11 5 0 0.000033 1.511529 -0.000079 12 1 0 -0.000035 2.716098 -0.000192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7302640 5.0704671 2.6901063 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 188.0471218471 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (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) Beta Orbitals: Occupied (A) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=53820300. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.955264727 A.U. after 14 cycles Convg = 0.7927D-08 -V/T = 2.0096 = 0.0000 = 0.0000 = 0.5000 = 0.7746 S= 0.5122 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7746, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001977577 0.000342388 0.000001471 2 6 0.005842884 0.008198062 -0.000049377 3 6 0.000403890 -0.000002454 0.000097849 4 6 0.006406700 -0.007723180 -0.000020885 5 6 0.001994942 -0.000255452 -0.000013943 6 1 0.002504452 0.000090376 -0.000027787 7 1 -0.005975747 -0.001248599 0.000008162 8 1 0.000907268 -0.003024720 0.000001837 9 1 0.000692829 0.003088218 -0.000008291 10 1 -0.006053098 0.000824698 0.000011470 11 5 -0.012423938 -0.000419511 0.000002461 12 1 0.003722240 0.000130174 -0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.012423938 RMS 0.003649777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008505330 RMS 0.002655072 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.44D-02 DEPred=-6.61D-03 R= 2.18D+00 SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0835D+00 Trust test= 2.18D+00 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02053 0.02065 0.02106 0.02141 0.02294 Eigenvalues --- 0.02678 0.02794 0.03027 0.03315 0.15794 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.21744 0.22000 0.22418 0.26257 0.33170 Eigenvalues --- 0.33179 0.33784 0.33968 0.34083 0.36627 Eigenvalues --- 0.41539 0.44753 0.46049 0.46166 0.54847 RFO step: Lambda=-1.18388368D-03 EMin= 2.05264240D-02 Quartic linear search produced a step of -0.10293. Iteration 1 RMS(Cart)= 0.01610396 RMS(Int)= 0.00019764 Iteration 2 RMS(Cart)= 0.00021866 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58844 0.00851 0.00383 0.01394 0.01777 2.60621 R2 2.04856 0.00329 0.00293 0.00688 0.00981 2.05837 R3 2.92310 0.00057 -0.01969 0.01795 -0.00171 2.92139 R4 2.68871 -0.00123 -0.00167 -0.00063 -0.00232 2.68639 R5 2.04912 0.00296 0.00148 0.00672 0.00820 2.05732 R6 2.68863 -0.00121 -0.00169 -0.00059 -0.00229 2.68634 R7 2.04935 0.00251 0.00167 0.00543 0.00710 2.05645 R8 2.58846 0.00850 0.00384 0.01393 0.01777 2.60623 R9 2.04910 0.00297 0.00149 0.00674 0.00823 2.05733 R10 2.04851 0.00331 0.00294 0.00691 0.00985 2.05837 R11 2.92324 0.00055 -0.01967 0.01789 -0.00176 2.92148 R12 2.27631 -0.00372 -0.00270 -0.01094 -0.01364 2.26267 A1 2.01751 0.00433 0.00687 0.02280 0.02967 2.04718 A2 2.07344 0.00187 0.00473 0.00452 0.00927 2.08271 A3 2.19223 -0.00620 -0.01160 -0.02733 -0.03893 2.15330 A4 2.10797 0.00168 -0.00298 0.00870 0.00571 2.11368 A5 2.13331 -0.00196 -0.00307 -0.00843 -0.01148 2.12183 A6 2.04190 0.00028 0.00604 -0.00028 0.00578 2.04768 A7 2.16083 -0.00319 -0.00379 -0.01023 -0.01406 2.14677 A8 2.06118 0.00160 0.00188 0.00512 0.00702 2.06820 A9 2.06117 0.00160 0.00191 0.00511 0.00705 2.06822 A10 2.10802 0.00167 -0.00301 0.00868 0.00565 2.11367 A11 2.04192 0.00028 0.00607 -0.00030 0.00579 2.04771 A12 2.13325 -0.00195 -0.00306 -0.00839 -0.01144 2.12181 A13 2.01758 0.00432 0.00686 0.02276 0.02961 2.04720 A14 2.07338 0.00188 0.00475 0.00455 0.00932 2.08270 A15 2.19223 -0.00620 -0.01161 -0.02731 -0.03894 2.15329 A16 2.04274 -0.00390 0.00031 -0.01623 -0.01589 2.02686 A17 2.12029 0.00194 -0.00016 0.00809 0.00791 2.12820 A18 2.12015 0.00196 -0.00015 0.00815 0.00798 2.12813 D1 3.14123 0.00001 0.00005 0.00048 0.00053 -3.14142 D2 -0.00003 0.00000 -0.00001 0.00007 0.00006 0.00003 D3 -0.00039 0.00001 0.00005 0.00046 0.00052 0.00013 D4 3.14154 0.00000 -0.00001 0.00005 0.00005 3.14159 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D6 -3.14148 0.00000 -0.00001 -0.00005 -0.00006 -3.14154 D7 3.14156 0.00000 0.00000 0.00000 0.00001 3.14157 D8 0.00009 0.00000 -0.00001 -0.00007 -0.00007 0.00001 D9 0.00070 -0.00002 -0.00009 -0.00087 -0.00096 -0.00026 D10 3.14119 0.00001 0.00014 0.00056 0.00069 -3.14131 D11 -3.14121 -0.00001 -0.00003 -0.00048 -0.00051 3.14147 D12 -0.00072 0.00002 0.00019 0.00095 0.00114 0.00042 D13 -0.00057 0.00002 0.00006 0.00073 0.00079 0.00022 D14 3.14103 0.00002 0.00006 0.00072 0.00078 -3.14138 D15 -3.14106 -0.00001 -0.00016 -0.00070 -0.00086 3.14126 D16 0.00054 -0.00001 -0.00016 -0.00071 -0.00087 -0.00033 D17 -3.14132 -0.00001 -0.00004 -0.00038 -0.00042 3.14145 D18 0.00015 0.00000 -0.00001 -0.00020 -0.00020 -0.00006 D19 0.00027 -0.00001 -0.00004 -0.00037 -0.00041 -0.00014 D20 -3.14145 0.00000 -0.00001 -0.00019 -0.00020 3.14154 D21 0.00012 0.00000 -0.00002 -0.00015 -0.00018 -0.00006 D22 -3.14159 0.00000 -0.00001 -0.00009 -0.00010 3.14150 D23 3.14157 0.00000 0.00001 0.00005 0.00006 -3.14156 D24 -0.00014 0.00000 0.00002 0.00012 0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.008505 0.000450 NO RMS Force 0.002655 0.000300 NO Maximum Displacement 0.060206 0.001800 NO RMS Displacement 0.016160 0.001200 NO Predicted change in Energy=-7.020688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683782 -1.369583 -0.000015 2 6 0 -1.309263 -1.256709 -0.000065 3 6 0 -0.676953 0.016500 -0.000088 4 6 0 -1.400349 1.240227 -0.000372 5 6 0 -2.779450 1.252625 -0.000386 6 1 0 0.410551 0.056165 -0.000401 7 1 0 -3.102376 -2.375179 0.000167 8 1 0 -0.665264 -2.134495 0.000042 9 1 0 -0.822050 2.162624 -0.000572 10 1 0 -3.270237 2.225031 -0.000471 11 5 0 -3.548813 -0.088323 -0.000164 12 1 0 -4.745369 -0.131947 -0.000071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379146 0.000000 3 C 2.438973 1.421576 0.000000 4 C 2.908316 2.498596 1.421551 0.000000 5 C 2.623952 2.908300 2.438955 1.379157 0.000000 6 H 3.407001 2.163654 1.088227 2.163645 3.406996 7 H 1.089240 2.113345 3.406289 3.996004 3.642148 8 H 2.158589 1.088688 2.151027 3.453852 3.992789 9 H 3.992810 3.453870 2.151023 1.088690 2.158591 10 H 3.642139 3.995989 3.406278 2.113367 1.089240 11 B 1.545932 2.526006 2.873772 2.526052 1.545982 12 H 2.404555 3.615510 4.071124 3.615525 2.404553 6 7 8 9 10 6 H 0.000000 7 H 4.272246 0.000000 8 H 2.440567 2.448968 0.000000 9 H 2.440589 5.078537 4.299978 0.000000 10 H 4.272257 4.603271 5.078518 2.448982 0.000000 11 B 3.961999 2.330025 3.535770 3.535816 2.330066 12 H 5.159351 2.780561 4.545048 4.545051 2.780532 11 12 11 B 0.000000 12 H 1.197352 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.312034 0.706674 -0.000172 2 6 0 1.249239 -0.671042 -0.000122 3 6 0 -0.000124 -1.349252 -0.000100 4 6 0 -1.249357 -0.670853 0.000185 5 6 0 -1.311918 0.706884 0.000198 6 1 0 -0.000200 -2.437479 0.000214 7 1 0 2.301737 1.161573 -0.000354 8 1 0 2.149872 -1.282682 -0.000229 9 1 0 -2.150106 -1.282325 0.000385 10 1 0 -2.301534 1.161971 0.000284 11 5 0 0.000153 1.524520 -0.000023 12 1 0 0.000219 2.721872 -0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6348964 5.1170437 2.6817496 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.6687543224 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (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) Beta Orbitals: Occupied (A) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 and R2 ints in memory in canonical form, NReq=53820446. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.956043677 A.U. after 14 cycles Convg = 0.8005D-08 -V/T = 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7759 S= 0.5129 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7759, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004729411 -0.001509997 0.000001461 2 6 -0.000995641 0.000992727 0.000019999 3 6 -0.001331306 -0.000057578 -0.000047428 4 6 -0.000931663 -0.001050445 0.000009349 5 6 0.004602572 0.001829862 0.000006598 6 1 -0.000409156 -0.000014326 0.000015780 7 1 -0.000603500 0.000483874 -0.000004660 8 1 -0.000364619 -0.000311804 -0.000001192 9 1 -0.000385505 0.000282409 0.000003098 10 1 -0.000565545 -0.000526544 -0.000005836 11 5 -0.004514092 -0.000144145 0.000003742 12 1 0.000769045 0.000025968 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004729411 RMS 0.001469297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002199984 RMS 0.000682895 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.79D-04 DEPred=-7.02D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 8.52D-02 DXNew= 1.4270D+00 2.5545D-01 Trust test= 1.11D+00 RLast= 8.52D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02053 0.02065 0.02105 0.02141 0.02292 Eigenvalues --- 0.02649 0.02766 0.03024 0.03315 0.12656 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16140 Eigenvalues --- 0.21480 0.22000 0.22211 0.25975 0.33176 Eigenvalues --- 0.33271 0.33787 0.33968 0.34029 0.35928 Eigenvalues --- 0.41499 0.45365 0.46043 0.53043 0.54825 RFO step: Lambda=-8.44855707D-05 EMin= 2.05348177D-02 Quartic linear search produced a step of 0.05117. Iteration 1 RMS(Cart)= 0.00197547 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60621 -0.00220 0.00091 -0.00522 -0.00431 2.60190 R2 2.05837 -0.00021 0.00050 -0.00076 -0.00026 2.05811 R3 2.92139 0.00180 -0.00009 0.00516 0.00508 2.92646 R4 2.68639 -0.00086 -0.00012 -0.00232 -0.00244 2.68395 R5 2.05732 0.00004 0.00042 0.00017 0.00059 2.05791 R6 2.68634 -0.00085 -0.00012 -0.00230 -0.00242 2.68393 R7 2.05645 -0.00041 0.00036 -0.00128 -0.00092 2.05553 R8 2.60623 -0.00220 0.00091 -0.00523 -0.00432 2.60191 R9 2.05733 0.00003 0.00042 0.00016 0.00058 2.05791 R10 2.05837 -0.00022 0.00050 -0.00076 -0.00026 2.05811 R11 2.92148 0.00178 -0.00009 0.00512 0.00504 2.92652 R12 2.26267 -0.00077 -0.00070 -0.00324 -0.00394 2.25873 A1 2.04718 0.00061 0.00152 0.00416 0.00568 2.05286 A2 2.08271 0.00030 0.00047 0.00206 0.00253 2.08524 A3 2.15330 -0.00091 -0.00199 -0.00622 -0.00821 2.14509 A4 2.11368 0.00003 0.00029 -0.00020 0.00009 2.11377 A5 2.12183 -0.00051 -0.00059 -0.00298 -0.00357 2.11826 A6 2.04768 0.00048 0.00030 0.00318 0.00347 2.05116 A7 2.14677 0.00065 -0.00072 0.00157 0.00085 2.14761 A8 2.06820 -0.00032 0.00036 -0.00078 -0.00042 2.06778 A9 2.06822 -0.00033 0.00036 -0.00079 -0.00043 2.06779 A10 2.11367 0.00003 0.00029 -0.00019 0.00009 2.11376 A11 2.04771 0.00047 0.00030 0.00316 0.00346 2.05117 A12 2.12181 -0.00051 -0.00059 -0.00297 -0.00355 2.11826 A13 2.04720 0.00061 0.00152 0.00415 0.00567 2.05286 A14 2.08270 0.00030 0.00048 0.00206 0.00254 2.08524 A15 2.15329 -0.00092 -0.00199 -0.00622 -0.00821 2.14508 A16 2.02686 -0.00132 -0.00081 -0.00530 -0.00611 2.02075 A17 2.12820 0.00066 0.00040 0.00263 0.00304 2.13124 A18 2.12813 0.00066 0.00041 0.00267 0.00307 2.13120 D1 -3.14142 -0.00001 0.00003 -0.00024 -0.00021 3.14155 D2 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D3 0.00013 0.00000 0.00003 -0.00019 -0.00017 -0.00003 D4 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D7 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D8 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 D9 -0.00026 0.00001 -0.00005 0.00037 0.00032 0.00006 D10 -3.14131 -0.00001 0.00004 -0.00026 -0.00023 -3.14154 D11 3.14147 0.00000 -0.00003 0.00021 0.00019 -3.14153 D12 0.00042 -0.00001 0.00006 -0.00042 -0.00036 0.00006 D13 0.00022 -0.00001 0.00004 -0.00032 -0.00028 -0.00006 D14 -3.14138 -0.00001 0.00004 -0.00031 -0.00027 3.14153 D15 3.14126 0.00001 -0.00004 0.00031 0.00026 3.14153 D16 -0.00033 0.00001 -0.00004 0.00032 0.00027 -0.00006 D17 3.14145 0.00000 -0.00002 0.00021 0.00019 -3.14155 D18 -0.00006 0.00000 -0.00001 0.00011 0.00010 0.00004 D19 -0.00014 0.00000 -0.00002 0.00019 0.00017 0.00003 D20 3.14154 0.00000 -0.00001 0.00010 0.00009 -3.14155 D21 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00002 D22 3.14150 0.00000 0.00000 0.00007 0.00007 3.14156 D23 -3.14156 0.00000 0.00000 -0.00006 -0.00005 3.14158 D24 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.006407 0.001800 NO RMS Displacement 0.001980 0.001200 NO Predicted change in Energy=-4.400945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.680406 -1.369223 0.000008 2 6 0 -1.308217 -1.255825 -0.000046 3 6 0 -0.677022 0.016494 -0.000271 4 6 0 -1.399252 1.239424 -0.000387 5 6 0 -2.776060 1.252510 -0.000360 6 1 0 0.409996 0.056147 -0.000360 7 1 0 -3.104131 -2.372519 0.000146 8 1 0 -0.666713 -2.135820 0.000089 9 1 0 -0.823593 2.163835 -0.000505 10 1 0 -3.271786 2.222252 -0.000492 11 5 0 -3.550851 -0.088386 -0.000139 12 1 0 -4.745323 -0.131952 -0.000079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376867 0.000000 3 C 2.435931 1.420283 0.000000 4 C 2.906268 2.496909 1.420273 0.000000 5 C 2.623478 2.906253 2.435918 1.376870 0.000000 6 H 3.403273 2.161834 1.087741 2.161833 3.403268 7 H 1.089103 2.114784 3.405619 3.994088 3.639844 8 H 2.154676 1.088998 2.152338 3.453821 3.991256 9 H 3.991272 3.453829 2.152338 1.088999 2.154679 10 H 3.639839 3.994074 3.405609 2.114790 1.089103 11 B 1.548618 2.528304 2.875742 2.528331 1.548646 12 H 2.407223 3.616184 4.071009 3.616195 2.407225 6 7 8 9 10 6 H 0.000000 7 H 4.271710 0.000000 8 H 2.442135 2.448884 0.000000 9 H 2.442148 5.077338 4.302516 0.000000 10 H 4.271713 4.597829 5.077322 2.448891 0.000000 11 B 3.963483 2.327407 3.536981 3.537010 2.327429 12 H 5.158749 2.777346 4.544287 4.544294 2.777335 11 12 11 B 0.000000 12 H 1.195266 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.311779 0.704203 -0.000208 2 6 0 1.248413 -0.671205 -0.000155 3 6 0 -0.000082 -1.348303 0.000070 4 6 0 -1.248496 -0.671075 0.000186 5 6 0 -1.311699 0.704344 0.000159 6 1 0 -0.000135 -2.436044 0.000159 7 1 0 2.298983 1.164173 -0.000347 8 1 0 2.151180 -1.280246 -0.000290 9 1 0 -2.151336 -1.280007 0.000304 10 1 0 -2.298846 1.164437 0.000292 11 5 0 0.000101 1.527439 -0.000062 12 1 0 0.000151 2.722706 -0.000122 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6357634 5.1211790 2.6830815 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7354272268 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (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) Beta Orbitals: Occupied (A) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7759 S= 0.5129 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. Keep R1 and R2 ints in memory in canonical form, NReq=53820446. SCF Done: E(UB3LYP) = -218.956094597 A.U. after 10 cycles Convg = 0.8797D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000790083 -0.000564279 -0.000000216 2 6 0.000035372 -0.000225844 -0.000000321 3 6 -0.000200721 -0.000011126 0.000002740 4 6 0.000015408 0.000231593 -0.000001413 5 6 0.000742407 0.000610562 0.000000638 6 1 -0.000050326 -0.000001469 0.000001343 7 1 -0.000031923 0.000074277 0.000001380 8 1 -0.000105338 0.000105943 -0.000002067 9 1 -0.000097213 -0.000114128 -0.000001707 10 1 -0.000026221 -0.000076561 0.000001125 11 5 -0.001027493 -0.000026472 -0.000001566 12 1 -0.000044035 -0.000002498 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027493 RMS 0.000294956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000737300 RMS 0.000162321 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.09D-05 DEPred=-4.40D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 2.09D-02 DXNew= 1.4270D+00 6.2682D-02 Trust test= 1.16D+00 RLast= 2.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02054 0.02066 0.02105 0.02141 0.02292 Eigenvalues --- 0.02643 0.02760 0.03021 0.03315 0.12384 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16180 Eigenvalues --- 0.20855 0.22000 0.22470 0.26074 0.31988 Eigenvalues --- 0.33176 0.33478 0.33924 0.33968 0.34381 Eigenvalues --- 0.41496 0.45742 0.46043 0.53340 0.54817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.65150734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18391 -0.18391 Iteration 1 RMS(Cart)= 0.00051931 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60190 -0.00020 -0.00079 0.00026 -0.00053 2.60137 R2 2.05811 -0.00006 -0.00005 -0.00013 -0.00018 2.05793 R3 2.92646 0.00074 0.00093 0.00154 0.00248 2.92894 R4 2.68395 0.00003 -0.00045 0.00031 -0.00014 2.68380 R5 2.05791 -0.00015 0.00011 -0.00052 -0.00041 2.05750 R6 2.68393 0.00003 -0.00044 0.00031 -0.00013 2.68379 R7 2.05553 -0.00005 -0.00017 0.00001 -0.00015 2.05538 R8 2.60191 -0.00020 -0.00079 0.00026 -0.00053 2.60138 R9 2.05791 -0.00015 0.00011 -0.00052 -0.00041 2.05750 R10 2.05811 -0.00006 -0.00005 -0.00013 -0.00018 2.05793 R11 2.92652 0.00073 0.00093 0.00152 0.00245 2.92897 R12 2.25873 0.00004 -0.00072 0.00064 -0.00008 2.25864 A1 2.05286 0.00004 0.00104 -0.00040 0.00064 2.05350 A2 2.08524 0.00004 0.00047 0.00003 0.00050 2.08574 A3 2.14509 -0.00008 -0.00151 0.00037 -0.00114 2.14394 A4 2.11377 -0.00003 0.00002 -0.00015 -0.00014 2.11363 A5 2.11826 -0.00001 -0.00066 0.00050 -0.00016 2.11810 A6 2.05116 0.00004 0.00064 -0.00034 0.00030 2.05145 A7 2.14761 0.00024 0.00016 0.00059 0.00074 2.14835 A8 2.06778 -0.00012 -0.00008 -0.00029 -0.00037 2.06741 A9 2.06779 -0.00012 -0.00008 -0.00030 -0.00037 2.06742 A10 2.11376 -0.00003 0.00002 -0.00015 -0.00013 2.11363 A11 2.05117 0.00004 0.00064 -0.00035 0.00029 2.05146 A12 2.11826 -0.00001 -0.00065 0.00049 -0.00016 2.11810 A13 2.05286 0.00004 0.00104 -0.00040 0.00064 2.05351 A14 2.08524 0.00004 0.00047 0.00003 0.00050 2.08574 A15 2.14508 -0.00008 -0.00151 0.00037 -0.00114 2.14394 A16 2.02075 -0.00026 -0.00112 -0.00035 -0.00147 2.01928 A17 2.13124 0.00013 0.00056 0.00017 0.00073 2.13196 A18 2.13120 0.00013 0.00056 0.00018 0.00074 2.13195 D1 3.14155 0.00000 -0.00004 0.00008 0.00004 -3.14159 D2 -0.00005 0.00000 -0.00001 0.00007 0.00005 0.00001 D3 -0.00003 0.00000 -0.00003 0.00006 0.00003 0.00000 D4 3.14155 0.00000 -0.00001 0.00005 0.00004 -3.14159 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14157 0.00000 -0.00001 0.00001 0.00001 -3.14156 D7 -3.14157 0.00000 0.00001 -0.00003 -0.00002 -3.14159 D8 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D9 0.00006 0.00000 0.00006 -0.00012 -0.00006 -0.00001 D10 -3.14154 0.00000 -0.00004 0.00001 -0.00003 -3.14156 D11 -3.14153 0.00000 0.00003 -0.00011 -0.00007 3.14158 D12 0.00006 0.00000 -0.00007 0.00003 -0.00004 0.00003 D13 -0.00006 0.00000 -0.00005 0.00012 0.00007 0.00001 D14 3.14153 0.00000 -0.00005 0.00012 0.00007 -3.14158 D15 3.14153 0.00000 0.00005 -0.00001 0.00003 3.14156 D16 -0.00006 0.00000 0.00005 -0.00002 0.00003 -0.00003 D17 -3.14155 0.00000 0.00003 -0.00008 -0.00005 3.14159 D18 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00000 D19 0.00003 0.00000 0.00003 -0.00007 -0.00004 -0.00001 D20 -3.14155 0.00000 0.00002 -0.00005 -0.00004 -3.14159 D21 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D22 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14156 D23 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D24 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002037 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-2.551896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679807 -1.369698 0.000004 2 6 0 -1.307923 -1.256002 -0.000051 3 6 0 -0.677235 0.016483 -0.000243 4 6 0 -1.398978 1.239619 -0.000397 5 6 0 -2.775501 1.253029 -0.000360 6 1 0 0.409701 0.056138 -0.000309 7 1 0 -3.103906 -2.372733 0.000158 8 1 0 -0.666482 -2.135774 0.000046 9 1 0 -0.823361 2.163800 -0.000548 10 1 0 -3.271578 2.222486 -0.000479 11 5 0 -3.551929 -0.088418 -0.000143 12 1 0 -4.746358 -0.131991 -0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376587 0.000000 3 C 2.435527 1.420206 0.000000 4 C 2.906727 2.497282 1.420203 0.000000 5 C 2.624473 2.906720 2.435522 1.376588 0.000000 6 H 3.402656 2.161468 1.087659 2.161468 3.402655 7 H 1.089008 2.114862 3.405449 3.994480 3.640605 8 H 2.154147 1.088782 2.152284 3.453958 3.991485 9 H 3.991491 3.453961 2.152283 1.088782 2.154148 10 H 3.640601 3.994473 3.405447 2.114866 1.089008 11 B 1.549928 2.529588 2.876607 2.529601 1.549942 12 H 2.408848 3.617490 4.071831 3.617494 2.408850 6 7 8 9 10 6 H 0.000000 7 H 4.271399 0.000000 8 H 2.441854 2.448915 0.000000 9 H 2.441859 5.077501 4.302435 0.000000 10 H 4.271402 4.598277 5.077495 2.448921 0.000000 11 B 3.964266 2.327836 3.538004 3.538018 2.327847 12 H 5.159490 2.778232 4.545386 4.545389 2.778225 11 12 11 B 0.000000 12 H 1.195223 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.312254 0.703743 -0.000204 2 6 0 1.248623 -0.671373 -0.000149 3 6 0 -0.000036 -1.348010 0.000043 4 6 0 -1.248659 -0.671316 0.000197 5 6 0 -1.312219 0.703804 0.000160 6 1 0 -0.000058 -2.435669 0.000109 7 1 0 2.299169 1.164109 -0.000359 8 1 0 2.151184 -1.280331 -0.000246 9 1 0 -2.151251 -1.280227 0.000348 10 1 0 -2.299108 1.164226 0.000279 11 5 0 0.000045 1.528597 -0.000058 12 1 0 0.000066 2.723820 -0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6342815 5.1188851 2.6821159 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7130212129 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. 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: Alpha Orbitals: Occupied (A) (A) (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) Beta Orbitals: Occupied (A) (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 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. Keep R1 and R2 ints in memory in canonical form, NReq=53820446. SCF Done: E(UB3LYP) = -218.956097368 A.U. after 8 cycles Convg = 0.8000D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019714 -0.000062887 0.000000345 2 6 0.000032922 -0.000059070 0.000000149 3 6 -0.000029599 -0.000002143 -0.000002652 4 6 0.000027354 0.000062168 0.000000320 5 6 0.000012696 0.000058902 0.000000404 6 1 0.000020830 0.000000927 0.000001173 7 1 0.000003379 -0.000022962 -0.000000271 8 1 0.000002392 0.000011803 0.000000204 9 1 0.000003408 -0.000011624 0.000000132 10 1 0.000001874 0.000023256 -0.000000298 11 5 -0.000078000 0.000002702 0.000000950 12 1 -0.000016971 -0.000001074 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078000 RMS 0.000026998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105047 RMS 0.000023759 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.77D-06 DEPred=-2.55D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 4.63D-03 DXNew= 1.4270D+00 1.3898D-02 Trust test= 1.09D+00 RLast= 4.63D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02054 0.02066 0.02105 0.02141 0.02292 Eigenvalues --- 0.02642 0.02759 0.03021 0.03315 0.12882 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16152 Eigenvalues --- 0.20739 0.22000 0.22287 0.26009 0.28763 Eigenvalues --- 0.33176 0.33366 0.33877 0.33968 0.34220 Eigenvalues --- 0.41497 0.45200 0.46043 0.54496 0.54819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.40821768D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19928 -0.23476 0.03549 Iteration 1 RMS(Cart)= 0.00013094 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60137 0.00003 0.00005 0.00000 0.00005 2.60142 R2 2.05793 0.00002 -0.00003 0.00009 0.00006 2.05799 R3 2.92894 0.00011 0.00031 0.00005 0.00036 2.92930 R4 2.68380 0.00003 0.00006 0.00000 0.00006 2.68386 R5 2.05750 -0.00001 -0.00010 0.00008 -0.00003 2.05747 R6 2.68379 0.00004 0.00006 0.00001 0.00007 2.68386 R7 2.05538 0.00002 0.00000 0.00006 0.00007 2.05544 R8 2.60138 0.00003 0.00005 0.00000 0.00005 2.60142 R9 2.05750 -0.00001 -0.00010 0.00008 -0.00003 2.05747 R10 2.05793 0.00002 -0.00003 0.00009 0.00006 2.05799 R11 2.92897 0.00010 0.00031 0.00004 0.00035 2.92931 R12 2.25864 0.00002 0.00012 -0.00007 0.00006 2.25870 A1 2.05350 -0.00001 -0.00007 0.00001 -0.00006 2.05344 A2 2.08574 -0.00001 0.00001 -0.00004 -0.00003 2.08571 A3 2.14394 0.00002 0.00006 0.00003 0.00009 2.14404 A4 2.11363 -0.00001 -0.00003 -0.00002 -0.00005 2.11359 A5 2.11810 0.00001 0.00009 0.00000 0.00010 2.11820 A6 2.05145 0.00000 -0.00006 0.00001 -0.00005 2.05140 A7 2.14835 0.00004 0.00012 0.00006 0.00018 2.14853 A8 2.06741 -0.00002 -0.00006 -0.00003 -0.00009 2.06733 A9 2.06742 -0.00002 -0.00006 -0.00003 -0.00009 2.06733 A10 2.11363 -0.00001 -0.00003 -0.00002 -0.00005 2.11358 A11 2.05146 0.00000 -0.00006 0.00001 -0.00005 2.05140 A12 2.11810 0.00001 0.00009 0.00000 0.00010 2.11820 A13 2.05351 -0.00001 -0.00007 0.00001 -0.00007 2.05344 A14 2.08574 -0.00001 0.00001 -0.00004 -0.00003 2.08571 A15 2.14394 0.00002 0.00006 0.00003 0.00010 2.14404 A16 2.01928 0.00000 -0.00008 0.00005 -0.00002 2.01925 A17 2.13196 0.00000 0.00004 -0.00003 0.00001 2.13197 A18 2.13195 0.00000 0.00004 -0.00002 0.00002 2.13196 D1 -3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14159 D2 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D3 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D4 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D7 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14158 D8 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 D9 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D10 -3.14156 0.00000 0.00000 -0.00004 -0.00003 3.14159 D11 3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14158 D12 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00000 D13 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 D14 -3.14158 0.00000 0.00002 -0.00004 -0.00002 3.14158 D15 3.14156 0.00000 0.00000 0.00004 0.00003 -3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14158 D18 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D19 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D20 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D23 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.860265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,7) 1.089 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5499 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4202 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4202 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3766 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,10) 1.089 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5499 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.1952 -DE/DX = 0.0 ! ! A1 A(2,1,7) 117.657 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5041 -DE/DX = 0.0 ! ! A3 A(7,1,11) 122.8389 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1022 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3582 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.5396 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.0915 -DE/DX = 0.0 ! ! A8 A(2,3,6) 118.4541 -DE/DX = 0.0 ! ! A9 A(4,3,6) 118.4544 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.102 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.5399 -DE/DX = 0.0 ! ! A12 A(5,4,9) 121.3582 -DE/DX = 0.0 ! ! A13 A(4,5,10) 117.6573 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.504 -DE/DX = 0.0 ! ! A15 A(10,5,11) 122.8387 -DE/DX = 0.0 ! ! A16 A(1,11,5) 115.6961 -DE/DX = 0.0 ! ! A17 A(1,11,12) 122.1525 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.1515 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0003 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D4 D(11,1,2,8) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -179.9983 -DE/DX = 0.0 ! ! D7 D(7,1,11,5) -179.9999 -DE/DX = 0.0 ! ! D8 D(7,1,11,12) 0.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 180.0017 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0006 -DE/DX = 0.0 ! ! D12 D(8,2,3,6) 0.0015 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0005 -DE/DX = 0.0 ! ! D15 D(6,3,4,5) -180.0018 -DE/DX = 0.0 ! ! D16 D(6,3,4,9) -0.0016 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0003 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) -0.0005 -DE/DX = 0.0 ! ! D20 D(9,4,5,11) -180.0 -DE/DX = 0.0 ! ! D21 D(4,5,11,1) -0.0006 -DE/DX = 0.0 ! ! D22 D(4,5,11,12) 179.9983 -DE/DX = 0.0 ! ! D23 D(10,5,11,1) 179.9999 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679807 -1.369698 0.000004 2 6 0 -1.307923 -1.256002 -0.000051 3 6 0 -0.677235 0.016483 -0.000243 4 6 0 -1.398978 1.239619 -0.000397 5 6 0 -2.775501 1.253029 -0.000360 6 1 0 0.409701 0.056138 -0.000309 7 1 0 -3.103906 -2.372733 0.000158 8 1 0 -0.666482 -2.135774 0.000046 9 1 0 -0.823361 2.163800 -0.000548 10 1 0 -3.271578 2.222486 -0.000479 11 5 0 -3.551929 -0.088418 -0.000143 12 1 0 -4.746358 -0.131991 -0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376587 0.000000 3 C 2.435527 1.420206 0.000000 4 C 2.906727 2.497282 1.420203 0.000000 5 C 2.624473 2.906720 2.435522 1.376588 0.000000 6 H 3.402656 2.161468 1.087659 2.161468 3.402655 7 H 1.089008 2.114862 3.405449 3.994480 3.640605 8 H 2.154147 1.088782 2.152284 3.453958 3.991485 9 H 3.991491 3.453961 2.152283 1.088782 2.154148 10 H 3.640601 3.994473 3.405447 2.114866 1.089008 11 B 1.549928 2.529588 2.876607 2.529601 1.549942 12 H 2.408848 3.617490 4.071831 3.617494 2.408850 6 7 8 9 10 6 H 0.000000 7 H 4.271399 0.000000 8 H 2.441854 2.448915 0.000000 9 H 2.441859 5.077501 4.302435 0.000000 10 H 4.271402 4.598277 5.077495 2.448921 0.000000 11 B 3.964266 2.327836 3.538004 3.538018 2.327847 12 H 5.159490 2.778232 4.545386 4.545389 2.778225 11 12 11 B 0.000000 12 H 1.195223 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] 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 6 0 1.312254 0.703743 -0.000204 2 6 0 1.248623 -0.671373 -0.000149 3 6 0 -0.000036 -1.348010 0.000043 4 6 0 -1.248659 -0.671316 0.000197 5 6 0 -1.312219 0.703804 0.000160 6 1 0 -0.000058 -2.435669 0.000109 7 1 0 2.299169 1.164109 -0.000359 8 1 0 2.151184 -1.280331 -0.000246 9 1 0 -2.151251 -1.280227 0.000348 10 1 0 -2.299108 1.164226 0.000279 11 5 0 0.000045 1.528597 -0.000058 12 1 0 0.000066 2.723820 -0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6342815 5.1188851 2.6821159 ********************************************************************** 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) (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) Beta Orbitals: Occupied (A) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.21999 -10.19737 -10.19736 -10.17893 -10.17892 Alpha occ. eigenvalues -- -6.72467 -0.83214 -0.74551 -0.69004 -0.58556 Alpha occ. eigenvalues -- -0.53945 -0.50649 -0.42600 -0.42416 -0.41474 Alpha occ. eigenvalues -- -0.38384 -0.36130 -0.31215 -0.30609 -0.26274 Alpha occ. eigenvalues -- -0.22845 Alpha virt. eigenvalues -- -0.00464 -0.00219 0.08925 0.13958 0.14120 Alpha virt. eigenvalues -- 0.15419 0.17139 0.18269 0.21272 0.25361 Alpha virt. eigenvalues -- 0.27656 0.30463 0.30590 0.41034 0.41179 Alpha virt. eigenvalues -- 0.45786 0.47776 0.53591 0.54617 0.56886 Alpha virt. eigenvalues -- 0.57850 0.58192 0.59146 0.60583 0.60911 Alpha virt. eigenvalues -- 0.63668 0.65893 0.72687 0.78710 0.81154 Alpha virt. eigenvalues -- 0.82688 0.84126 0.84456 0.84930 0.91553 Alpha virt. eigenvalues -- 0.92872 0.95348 0.98574 1.04892 1.07682 Alpha virt. eigenvalues -- 1.08031 1.15415 1.16851 1.18077 1.28940 Alpha virt. eigenvalues -- 1.33686 1.34706 1.39581 1.40304 1.41158 Alpha virt. eigenvalues -- 1.54278 1.58640 1.61472 1.79258 1.83727 Alpha virt. eigenvalues -- 1.83857 1.86178 1.89267 1.89896 1.93400 Alpha virt. eigenvalues -- 1.96688 1.98088 2.06685 2.11306 2.23055 Alpha virt. eigenvalues -- 2.25444 2.28810 2.29364 2.32873 2.33661 Alpha virt. eigenvalues -- 2.38648 2.39365 2.40347 2.44228 2.45784 Alpha virt. eigenvalues -- 2.47723 2.51701 2.54612 2.55888 2.60221 Alpha virt. eigenvalues -- 2.66990 2.70920 2.71224 2.92332 2.98899 Alpha virt. eigenvalues -- 3.02717 3.13441 3.23119 3.23401 3.29947 Alpha virt. eigenvalues -- 3.40024 3.48293 3.62567 3.84369 4.14756 Alpha virt. eigenvalues -- 4.20490 4.36345 4.45755 4.71890 Beta occ. eigenvalues -- -10.21348 -10.19925 -10.19924 -10.17525 -10.17524 Beta occ. eigenvalues -- -6.72257 -0.82434 -0.74287 -0.67419 -0.57942 Beta occ. eigenvalues -- -0.53446 -0.50244 -0.42345 -0.42116 -0.41083 Beta occ. eigenvalues -- -0.37981 -0.33726 -0.30988 -0.30111 -0.25291 Beta virt. eigenvalues -- -0.13978 0.01379 0.02611 0.09079 0.13966 Beta virt. eigenvalues -- 0.15824 0.16332 0.17381 0.18547 0.22172 Beta virt. eigenvalues -- 0.25598 0.28103 0.30629 0.31146 0.41426 Beta virt. eigenvalues -- 0.41479 0.47427 0.48106 0.54012 0.55854 Beta virt. eigenvalues -- 0.57189 0.58644 0.58998 0.59581 0.60650 Beta virt. eigenvalues -- 0.61603 0.65793 0.66810 0.73757 0.79094 Beta virt. eigenvalues -- 0.81492 0.82627 0.84438 0.84715 0.85159 Beta virt. eigenvalues -- 0.91982 0.93003 0.95627 0.98759 1.05634 Beta virt. eigenvalues -- 1.07881 1.08394 1.17194 1.18444 1.18504 Beta virt. eigenvalues -- 1.29532 1.34526 1.36067 1.39868 1.40853 Beta virt. eigenvalues -- 1.42280 1.55529 1.59059 1.62776 1.79688 Beta virt. eigenvalues -- 1.84010 1.85242 1.86830 1.90153 1.90235 Beta virt. eigenvalues -- 1.94593 1.97397 1.98634 2.06821 2.13210 Beta virt. eigenvalues -- 2.23908 2.25954 2.29438 2.29706 2.33205 Beta virt. eigenvalues -- 2.33977 2.39088 2.39271 2.40502 2.45351 Beta virt. eigenvalues -- 2.45788 2.48017 2.52561 2.54796 2.56941 Beta virt. eigenvalues -- 2.60700 2.67469 2.71221 2.71824 2.92426 Beta virt. eigenvalues -- 2.99165 3.02970 3.13539 3.23156 3.23481 Beta virt. eigenvalues -- 3.30085 3.40300 3.48371 3.63256 3.84604 Beta virt. eigenvalues -- 4.15543 4.20616 4.37203 4.46276 4.72526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867449 0.577948 -0.034465 -0.023674 -0.022240 0.005098 2 C 0.577948 4.820732 0.487947 -0.048184 -0.023674 -0.042440 3 C -0.034465 0.487947 4.936963 0.487950 -0.034465 0.367099 4 C -0.023674 -0.048184 0.487950 4.820730 0.577946 -0.042440 5 C -0.022240 -0.023674 -0.034465 0.577946 4.867464 0.005098 6 H 0.005098 -0.042440 0.367099 -0.042440 0.005098 0.622397 7 H 0.356886 -0.034568 0.006687 0.000411 0.002433 -0.000199 8 H -0.041893 0.365568 -0.053784 0.005163 -0.000033 -0.006599 9 H -0.000033 0.005163 -0.053784 0.365568 -0.041893 -0.006599 10 H 0.002433 0.000411 0.006687 -0.034569 0.356885 -0.000199 11 B 0.472444 -0.025925 -0.055557 -0.025925 0.472438 0.000522 12 H -0.024628 0.001234 0.001036 0.001234 -0.024628 0.000007 7 8 9 10 11 12 1 C 0.356886 -0.041893 -0.000033 0.002433 0.472444 -0.024628 2 C -0.034568 0.365568 0.005163 0.000411 -0.025925 0.001234 3 C 0.006687 -0.053784 -0.053784 0.006687 -0.055557 0.001036 4 C 0.000411 0.005163 0.365568 -0.034569 -0.025925 0.001234 5 C 0.002433 -0.000033 -0.041893 0.356885 0.472438 -0.024628 6 H -0.000199 -0.006599 -0.006599 -0.000199 0.000522 0.000007 7 H 0.642294 -0.010423 0.000011 -0.000077 -0.044270 -0.001684 8 H -0.010423 0.647771 -0.000146 0.000011 0.006726 -0.000127 9 H 0.000011 -0.000146 0.647771 -0.010423 0.006726 -0.000127 10 H -0.000077 0.000011 -0.010423 0.642293 -0.044269 -0.001683 11 B -0.044270 0.006726 0.006726 -0.044269 3.721921 0.374436 12 H -0.001684 -0.000127 -0.000127 -0.001683 0.374436 0.753055 Mulliken atomic charges: 1 1 C -0.135326 2 C -0.084212 3 C -0.062316 4 C -0.084211 5 C -0.135330 6 H 0.098256 7 H 0.082499 8 H 0.087767 9 H 0.087767 10 H 0.082500 11 B 0.140732 12 H -0.078125 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052827 2 C 0.003555 3 C 0.035939 4 C 0.003556 5 C -0.052830 11 B 0.062607 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.290051 -0.018661 -0.014043 -0.000525 -0.000579 -0.000090 2 C -0.018661 -0.157524 0.013549 0.000516 -0.000525 0.000447 3 C -0.014043 0.013549 0.510780 0.013547 -0.014043 0.002282 4 C -0.000525 0.000516 0.013547 -0.157533 -0.018660 0.000447 5 C -0.000579 -0.000525 -0.014043 -0.018660 0.290068 -0.000090 6 H -0.000090 0.000447 0.002282 0.000447 -0.000090 -0.026201 7 H 0.002367 0.000577 -0.000023 -0.000068 0.000072 0.000006 8 H -0.000061 0.001389 -0.000468 0.000033 -0.000047 0.000173 9 H -0.000047 0.000033 -0.000468 0.001389 -0.000061 0.000173 10 H 0.000072 -0.000068 -0.000023 0.000577 0.002367 0.000006 11 B 0.049638 -0.004848 -0.010748 -0.004848 0.049638 -0.000011 12 H -0.000568 0.000023 -0.000037 0.000023 -0.000569 0.000000 7 8 9 10 11 12 1 C 0.002367 -0.000061 -0.000047 0.000072 0.049638 -0.000568 2 C 0.000577 0.001389 0.000033 -0.000068 -0.004848 0.000023 3 C -0.000023 -0.000468 -0.000468 -0.000023 -0.010748 -0.000037 4 C -0.000068 0.000033 0.001389 0.000577 -0.004848 0.000023 5 C 0.000072 -0.000047 -0.000061 0.002367 0.049638 -0.000569 6 H 0.000006 0.000173 0.000173 0.000006 -0.000011 0.000000 7 H -0.017992 0.000331 -0.000001 0.000003 0.000166 0.000060 8 H 0.000331 0.003340 -0.000001 -0.000001 0.000070 0.000003 9 H -0.000001 -0.000001 0.003341 0.000331 0.000070 0.000003 10 H 0.000003 -0.000001 0.000331 -0.017993 0.000166 0.000060 11 B 0.000166 0.000070 0.000070 0.000166 0.186218 0.005435 12 H 0.000060 0.000003 0.000003 0.000060 0.005435 -0.018274 Mulliken atomic spin densities: 1 1 C 0.307553 2 C -0.165094 3 C 0.500307 4 C -0.165102 5 C 0.307570 6 H -0.022859 7 H -0.014502 8 H 0.004763 9 H 0.004763 10 H -0.014503 11 B 0.270944 12 H -0.013840 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 480.0937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.7325 Z= 0.0001 Tot= 1.7325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4165 YY= -35.5508 ZZ= -37.5170 XY= -0.0001 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7449 YY= -0.3894 ZZ= -2.3555 XY= -0.0001 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -21.6001 ZZZ= 0.0002 XYY= -0.0004 XXY= -2.6534 XXZ= 0.0001 XZZ= 0.0000 YZZ= -1.0828 YYZ= 0.0009 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3578 YYYY= -333.6113 ZZZZ= -39.3305 XXXY= -0.0005 XXXZ= 0.0144 YYYX= -0.0013 YYYZ= 0.0056 ZZZX= 0.0219 ZZZY= 0.0055 XXYY= -100.9393 XXZZ= -65.8230 YYZZ= -61.7099 XXYZ= 0.0013 YYXZ= 0.0054 ZZXY= -0.0001 N-N= 1.877130212129D+02 E-N=-1.316003678682D+03 KE= 3.246691899057D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02393 26.90224 9.59939 8.97362 2 C(13) -0.02430 -27.31495 -9.74665 -9.11129 3 C(13) 0.05174 58.16933 20.75626 19.40320 4 C(13) -0.02430 -27.31611 -9.74707 -9.11167 5 C(13) 0.02393 26.90458 9.60022 8.97440 6 H(1) -0.00732 -32.71907 -11.67498 -10.91391 7 H(1) -0.00452 -20.19031 -7.20440 -6.73476 8 H(1) 0.00151 6.76315 2.41326 2.25594 9 H(1) 0.00151 6.76371 2.41346 2.25613 10 H(1) -0.00452 -20.19141 -7.20480 -6.73513 11 B(11) 0.00951 13.64631 4.86934 4.55192 12 H(1) -0.00329 -14.71900 -5.25210 -4.90973 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.142643 -0.155182 0.297825 2 Atom 0.055543 0.064046 -0.119589 3 Atom -0.255815 -0.238841 0.494655 4 Atom 0.055546 0.064051 -0.119597 5 Atom -0.142651 -0.155190 0.297841 6 Atom -0.034386 0.036512 -0.002126 7 Atom 0.020865 -0.017832 -0.003033 8 Atom 0.005365 0.001109 -0.006474 9 Atom 0.005364 0.001110 -0.006474 10 Atom 0.020864 -0.017831 -0.003033 11 Atom -0.057818 -0.067271 0.125089 12 Atom -0.012544 0.016165 -0.003622 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002784 0.000062 0.000011 2 Atom 0.005854 -0.000024 -0.000009 3 Atom 0.000000 0.000104 0.000038 4 Atom -0.005854 -0.000024 -0.000007 5 Atom -0.002785 0.000060 0.000012 6 Atom 0.000002 0.000004 -0.000003 7 Atom 0.013668 -0.000004 -0.000001 8 Atom 0.003985 -0.000002 -0.000001 9 Atom -0.003985 -0.000001 0.000000 10 Atom -0.013671 -0.000003 0.000002 11 Atom 0.000000 0.000025 0.000013 12 Atom 0.000001 0.000001 -0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1558 -20.903 -7.459 -6.973 -0.2075 0.9782 0.0000 1 C(13) Bbb -0.1421 -19.062 -6.802 -6.358 0.9782 0.2075 -0.0001 Bcc 0.2978 39.965 14.261 13.331 0.0001 0.0000 1.0000 Baa -0.1196 -16.048 -5.726 -5.353 0.0001 0.0000 1.0000 2 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8910 -0.4541 -0.0001 Bcc 0.0670 8.995 3.210 3.000 0.4541 0.8910 -0.0001 Baa -0.2558 -34.328 -12.249 -11.451 1.0000 0.0000 -0.0001 3 C(13) Bbb -0.2388 -32.050 -11.436 -10.691 0.0000 1.0000 -0.0001 Bcc 0.4947 66.378 23.685 22.141 0.0001 0.0001 1.0000 Baa -0.1196 -16.049 -5.727 -5.353 0.0001 0.0000 1.0000 4 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8910 0.4540 -0.0001 Bcc 0.0670 8.995 3.210 3.000 -0.4540 0.8910 0.0000 Baa -0.1558 -20.904 -7.459 -6.973 0.2075 0.9782 -0.0001 5 C(13) Bbb -0.1421 -19.063 -6.802 -6.359 0.9782 -0.2075 -0.0001 Bcc 0.2978 39.967 14.261 13.332 0.0001 0.0000 1.0000 Baa -0.0344 -18.347 -6.547 -6.120 1.0000 0.0000 -0.0001 6 H(1) Bbb -0.0021 -1.135 -0.405 -0.378 0.0001 0.0001 1.0000 Bcc 0.0365 19.481 6.951 6.498 0.0000 1.0000 -0.0001 Baa -0.0222 -11.830 -4.221 -3.946 -0.3027 0.9531 0.0000 7 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.449 4.799 4.486 0.9531 0.3027 -0.0001 Baa -0.0065 -3.454 -1.232 -1.152 0.0001 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.683 -0.244 -0.228 -0.5143 0.8576 0.0001 Bcc 0.0078 4.137 1.476 1.380 0.8576 0.5143 -0.0001 Baa -0.0065 -3.454 -1.232 -1.152 0.0001 0.0000 1.0000 9 H(1) Bbb -0.0013 -0.683 -0.244 -0.228 0.5144 0.8576 -0.0001 Bcc 0.0078 4.137 1.476 1.380 0.8576 -0.5144 -0.0001 Baa -0.0222 -11.831 -4.222 -3.946 0.3027 0.9531 -0.0001 10 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.449 4.799 4.486 0.9531 -0.3027 -0.0001 Baa -0.0673 -11.518 -4.110 -3.842 0.0000 1.0000 -0.0001 11 B(11) Bbb -0.0578 -9.899 -3.532 -3.302 1.0000 0.0000 -0.0001 Bcc 0.1251 21.417 7.642 7.144 0.0001 0.0001 1.0000 Baa -0.0125 -6.693 -2.388 -2.232 1.0000 0.0000 -0.0001 12 H(1) Bbb -0.0036 -1.932 -0.690 -0.645 0.0001 0.0001 1.0000 Bcc 0.0162 8.625 3.078 2.877 0.0000 1.0000 -0.0001 --------------------------------------------------------------------------------- 1\1\GINC-CX1-29-15-2\FOpt\UB3LYP\6-31G(d,p)\C5H6B1(2)\SCAN-USER-1\20-J an-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requir ed\\0,2\C,-2.6798071423,-1.3696984145,0.0000039716\C,-1.3079230385,-1. 2560021552,-0.0000514963\C,-0.6772349336,0.0164825779,-0.0002434797\C, -1.3989780274,1.2396189614,-0.0003974766\C,-2.7755010897,1.2530290435, -0.0003602384\H,0.4097009032,0.0561384567,-0.0003092846\H,-3.103905618 9,-2.3727333108,0.0001584514\H,-0.6664817434,-2.1357740919,0.000046017 4\H,-0.8233608263,2.163799757,-0.0005482926\H,-3.2715781673,2.22248553 18,-0.000479412\B,-3.5519289211,-0.0884179956,-0.000142556\H,-4.746357 6048,-0.1319912803,-0.0000723141\\Version=EM64L-G09RevC.01\State=2-A\H F=-218.9560974\S2=0.775683\S2-1=0.\S2A=0.750396\RMSD=8.000e-09\RMSF=2. 700e-05\Dipole=0.6811751,0.024855,-0.0000357\Quadrupole=-0.2864137,2.0 376841,-1.7512704,-0.0849378,-0.0000299,-0.0005247\PG=C01 [X(C5H6B1)]\ \@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 7 minutes 51.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 15:48:45 2013.