Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66001/Gau-14943.inp -scrdir=/home/scan-user-1/run/66001/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14944. 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 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2947856.cx1b/rwf ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=6,11=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; ----------------------------- Boratabenzene OPT ahl10 6-31G ----------------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.6621 -1.25571 0. C 0.73306 -1.25571 0. C 1.4306 -0.04796 0. C 0.73294 1.16055 -0.0012 C -0.66188 1.16047 -0.00168 H -1.21186 -2.20802 0.00045 H 1.28257 -2.20822 0.00132 H 2.53028 -0.04788 0.00063 H 1.28314 2.1127 -0.00126 H -1.212 2.11276 -0.00263 B -1.35948 -0.04773 -0.00068 H -2.53948 -0.04793 -0.00042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,11) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,11) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0047 estimate D2E/DX2 ! ! A15 A(10,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,11,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,11,12) 119.989 estimate D2E/DX2 ! ! A18 A(5,11,12) 120.011 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,11,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,11,12) -179.9851 estimate D2E/DX2 ! ! D7 D(6,1,11,5) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,11,12) 0.0202 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 0.0131 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D20 D(9,4,5,11) -179.9563 estimate D2E/DX2 ! ! D21 D(4,5,11,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,11,12) 179.9624 estimate D2E/DX2 ! ! D23 D(10,5,11,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.025 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 -0.662100 -1.255708 0.000000 2 6 0 0.733060 -1.255708 0.000000 3 6 0 1.430598 -0.047957 0.000000 4 6 0 0.732944 1.160552 -0.001199 5 6 0 -0.661881 1.160474 -0.001678 6 1 0 -1.211859 -2.208025 0.000450 7 1 0 1.282568 -2.208221 0.001315 8 1 0 2.530278 -0.047877 0.000634 9 1 0 1.283144 2.112695 -0.001258 10 1 0 -1.212003 2.112755 -0.002631 11 5 0 -1.359482 -0.047732 -0.000682 12 1 0 -2.539482 -0.047926 -0.000416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 B 1.394829 2.416183 2.790080 2.416236 1.395138 12 H 2.232330 3.488304 3.970080 3.488437 2.232850 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 B 2.165331 3.412938 3.889760 3.413344 2.165516 12 H 2.535470 4.390324 5.069760 4.390986 2.535892 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 -1.207962 0.729775 -0.000012 2 6 0 -1.208067 -0.665385 -0.000358 3 6 0 -0.000369 -1.363014 0.000212 4 6 0 1.208193 -0.665450 -0.000069 5 6 0 1.208221 0.729375 -0.000202 6 1 0 -2.160238 1.279606 -0.000012 7 1 0 -2.160622 -1.214821 0.000234 8 1 0 -0.000372 -2.462694 0.000574 9 1 0 2.160295 -1.215722 0.000322 10 1 0 2.160543 1.279425 -0.000432 11 5 0 0.000067 1.427066 0.000223 12 1 0 -0.000039 2.607066 0.000781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7865298 5.6865082 2.8680416 Standard basis: 6-31G (6D, 7F) There are 66 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. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 192.9750645659 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) 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=5907186. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.864152994 A.U. after 17 cycles Convg = 0.6319D-08 -V/T = 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.7741 S= 0.5120 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7741, 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22150 -10.19626 -10.19621 -10.16235 -10.16224 Alpha occ. eigenvalues -- -6.67820 -0.85354 -0.74649 -0.70816 -0.59715 Alpha occ. eigenvalues -- -0.55084 -0.52014 -0.43367 -0.42143 -0.42013 Alpha occ. eigenvalues -- -0.40063 -0.37638 -0.31555 -0.29757 -0.26071 Alpha occ. eigenvalues -- -0.24902 Alpha virt. eigenvalues -- -0.00703 0.01491 0.08520 0.13877 0.14784 Alpha virt. eigenvalues -- 0.16765 0.17383 0.17529 0.23817 0.28069 Alpha virt. eigenvalues -- 0.28787 0.30802 0.31610 0.41335 0.41398 Alpha virt. eigenvalues -- 0.45248 0.50385 0.54377 0.54882 0.60177 Alpha virt. eigenvalues -- 0.60772 0.63204 0.63486 0.64490 0.65918 Alpha virt. eigenvalues -- 0.72607 0.73673 0.74745 0.82645 0.84886 Alpha virt. eigenvalues -- 0.85364 0.89224 0.89242 0.92231 0.95559 Alpha virt. eigenvalues -- 0.98737 1.07018 1.10007 1.12949 1.16751 Alpha virt. eigenvalues -- 1.17923 1.23323 1.35577 1.44007 1.67092 Beta occ. eigenvalues -- -10.21509 -10.19807 -10.19803 -10.15859 -10.15851 Beta occ. eigenvalues -- -6.67563 -0.84481 -0.74335 -0.69082 -0.59027 Beta occ. eigenvalues -- -0.54561 -0.51592 -0.42955 -0.42066 -0.41495 Beta occ. eigenvalues -- -0.39664 -0.35103 -0.31053 -0.29552 -0.25122 Beta virt. eigenvalues -- -0.15946 0.01174 0.04081 0.08677 0.13895 Beta virt. eigenvalues -- 0.15139 0.17568 0.17754 0.19060 0.24740 Beta virt. eigenvalues -- 0.28300 0.29367 0.30989 0.32038 0.41659 Beta virt. eigenvalues -- 0.41750 0.46927 0.50804 0.54647 0.56310 Beta virt. eigenvalues -- 0.60455 0.61104 0.63449 0.63875 0.66301 Beta virt. eigenvalues -- 0.67033 0.73576 0.74885 0.75350 0.82981 Beta virt. eigenvalues -- 0.84902 0.85783 0.89407 0.89490 0.92548 Beta virt. eigenvalues -- 0.95735 0.99239 1.06926 1.10226 1.13480 Beta virt. eigenvalues -- 1.17014 1.18624 1.23830 1.36202 1.44647 Beta virt. eigenvalues -- 1.67665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910642 0.567054 -0.048348 -0.023300 -0.038342 0.347579 2 C 0.567054 4.945667 0.465112 -0.069717 -0.023344 -0.028388 3 C -0.048348 0.465112 5.073083 0.464678 -0.048335 0.006763 4 C -0.023300 -0.069717 0.464678 4.945579 0.567388 0.000312 5 C -0.038342 -0.023344 -0.048335 0.567388 4.910716 0.004334 6 H 0.347579 -0.028388 0.006763 0.000312 0.004334 0.603063 7 H -0.033089 0.350738 -0.052311 0.005400 -0.000024 -0.008194 8 H 0.003994 -0.035150 0.354388 -0.035131 0.003992 -0.000154 9 H -0.000024 0.005402 -0.052310 0.350718 -0.033066 0.000008 10 H 0.004329 0.000312 0.006756 -0.028389 0.347575 -0.000160 11 B 0.492478 -0.047660 -0.064949 -0.047588 0.492402 -0.044350 12 H -0.029811 0.003097 0.001121 0.003088 -0.029762 -0.003865 7 8 9 10 11 12 1 C -0.033089 0.003994 -0.000024 0.004329 0.492478 -0.029811 2 C 0.350738 -0.035150 0.005402 0.000312 -0.047660 0.003097 3 C -0.052311 0.354388 -0.052310 0.006756 -0.064949 0.001121 4 C 0.005400 -0.035131 0.350718 -0.028389 -0.047588 0.003088 5 C -0.000024 0.003992 -0.033066 0.347575 0.492402 -0.029762 6 H -0.008194 -0.000154 0.000008 -0.000160 -0.044350 -0.003865 7 H 0.607078 -0.004555 -0.000129 0.000008 0.007813 -0.000186 8 H -0.004555 0.569351 -0.004545 -0.000154 0.000596 0.000011 9 H -0.000129 -0.004545 0.607065 -0.008186 0.007804 -0.000186 10 H 0.000008 -0.000154 -0.008186 0.603073 -0.044307 -0.003861 11 B 0.007813 0.000596 0.007804 -0.044307 3.791182 0.370852 12 H -0.000186 0.000011 -0.000186 -0.003861 0.370852 0.745032 Mulliken atomic charges: 1 1 C -0.153163 2 C -0.133124 3 C -0.105649 4 C -0.133040 5 C -0.153534 6 H 0.123052 7 H 0.127453 8 H 0.147357 9 H 0.127449 10 H 0.123004 11 B 0.085727 12 H -0.055531 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030111 2 C -0.005671 3 C 0.041707 4 C -0.005591 5 C -0.030531 11 B 0.030196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.295729 -0.023072 -0.011912 -0.000794 -0.004109 0.002097 2 C -0.023072 -0.163357 0.012537 -0.000538 -0.000774 0.000335 3 C -0.011912 0.012537 0.520528 0.012596 -0.011867 0.000045 4 C -0.000794 -0.000538 0.012596 -0.162616 -0.023047 -0.000099 5 C -0.004109 -0.000774 -0.011867 -0.023047 0.293758 0.000166 6 H 0.002097 0.000335 0.000045 -0.000099 0.000166 -0.018055 7 H -0.000543 0.001970 -0.000811 0.000035 -0.000072 0.000255 8 H 0.000027 -0.000102 0.001581 -0.000101 0.000027 0.000006 9 H -0.000072 0.000035 -0.000817 0.001969 -0.000539 -0.000001 10 H 0.000167 -0.000099 0.000046 0.000336 0.002095 0.000007 11 B 0.054944 -0.007025 -0.013417 -0.007012 0.054756 -0.000799 12 H -0.002009 0.000047 -0.000077 0.000047 -0.002001 0.000064 7 8 9 10 11 12 1 C -0.000543 0.000027 -0.000072 0.000167 0.054944 -0.002009 2 C 0.001970 -0.000102 0.000035 -0.000099 -0.007025 0.000047 3 C -0.000811 0.001581 -0.000817 0.000046 -0.013417 -0.000077 4 C 0.000035 -0.000101 0.001969 0.000336 -0.007012 0.000047 5 C -0.000072 0.000027 -0.000539 0.002095 0.054756 -0.002001 6 H 0.000255 0.000006 -0.000001 0.000007 -0.000799 0.000064 7 H 0.003656 0.000059 -0.000001 -0.000001 0.000226 0.000005 8 H 0.000059 -0.024484 0.000058 0.000006 -0.000066 0.000000 9 H -0.000001 0.000058 0.003629 0.000254 0.000226 0.000005 10 H -0.000001 0.000006 0.000254 -0.017960 -0.000802 0.000064 11 B 0.000226 -0.000066 0.000226 -0.000802 0.206840 0.007559 12 H 0.000005 0.000000 0.000005 0.000064 0.007559 -0.021815 Mulliken atomic spin densities: 1 1 C 0.310452 2 C -0.180042 3 C 0.508432 4 C -0.179225 5 C 0.308392 6 H -0.015978 7 H 0.004778 8 H -0.022990 9 H 0.004748 10 H -0.015886 11 B 0.295429 12 H -0.018110 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 456.5666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= -2.0731 Z= 0.0006 Tot= 2.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6038 YY= -35.8865 ZZ= -37.3400 XY= -0.0036 XZ= -0.0006 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6730 YY= -0.6097 ZZ= -2.0632 XY= -0.0036 XZ= -0.0006 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0103 YYY= -22.5513 ZZZ= 0.0006 XYY= 0.0002 XXY= -1.8401 XXZ= 0.0022 XZZ= -0.0026 YZZ= -0.7768 YYZ= -0.0015 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -277.6825 YYYY= -325.4127 ZZZZ= -38.7240 XXXY= -0.0108 XXXZ= -0.0034 YYYX= -0.0100 YYYZ= -0.0209 ZZZX= -0.0006 ZZZY= -0.0036 XXYY= -93.8660 XXZZ= -60.9280 YYZZ= -60.1543 XXYZ= -0.0065 YYXZ= -0.0011 ZZXY= -0.0027 N-N= 1.929750645659D+02 E-N=-1.333394177221D+03 KE= 3.269728784255D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03273 36.79333 13.12878 12.27293 2 C(13) -0.03110 -34.96076 -12.47487 -11.66166 3 C(13) 0.06924 77.84404 27.77669 25.96598 4 C(13) -0.03098 -34.83294 -12.42926 -11.61902 5 C(13) 0.03248 36.51075 13.02794 12.17867 6 H(1) -0.00494 -22.09137 -7.88275 -7.36889 7 H(1) 0.00167 7.44777 2.65755 2.48431 8 H(1) -0.00786 -35.14668 -12.54121 -11.72367 9 H(1) 0.00166 7.40202 2.64122 2.46905 10 H(1) -0.00491 -21.96334 -7.83707 -7.32618 11 B(11) 0.01745 25.03644 8.93362 8.35126 12 H(1) -0.00397 -17.74715 -6.33262 -5.91981 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.140514 -0.155883 0.296397 2 Atom 0.050901 0.057188 -0.108089 3 Atom -0.244889 -0.225424 0.470313 4 Atom 0.050629 0.056866 -0.107495 5 Atom -0.139556 -0.154946 0.294503 6 Atom 0.020758 -0.014917 -0.005841 7 Atom 0.003769 0.001925 -0.005694 8 Atom -0.031881 0.037659 -0.005779 9 Atom 0.003816 0.001869 -0.005685 10 Atom 0.020677 -0.014847 -0.005830 11 Atom -0.063876 -0.079967 0.143843 12 Atom -0.014866 0.020397 -0.005531 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001438 0.000027 -0.000100 2 Atom -0.004483 0.000005 -0.000017 3 Atom 0.000011 -0.000166 0.000364 4 Atom 0.004436 0.000013 -0.000022 5 Atom 0.001431 0.000090 0.000060 6 Atom -0.017224 0.000002 -0.000008 7 Atom -0.003235 0.000008 0.000004 8 Atom 0.000007 -0.000006 -0.000013 9 Atom 0.003220 -0.000005 0.000002 10 Atom 0.017119 -0.000012 -0.000008 11 Atom 0.000053 0.000020 -0.000191 12 Atom 0.000029 0.000002 0.000026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1560 -20.936 -7.470 -6.983 0.0924 0.9957 0.0002 1 C(13) Bbb -0.1404 -18.838 -6.722 -6.284 0.9957 -0.0924 -0.0001 Bcc 0.2964 39.774 14.192 13.267 0.0001 -0.0002 1.0000 Baa -0.1081 -14.504 -5.176 -4.838 0.0000 0.0001 1.0000 2 C(13) Bbb 0.0486 6.517 2.326 2.174 0.8872 0.4614 0.0000 Bcc 0.0595 7.987 2.850 2.664 -0.4614 0.8872 -0.0001 Baa -0.2449 -32.862 -11.726 -10.961 1.0000 -0.0006 0.0002 3 C(13) Bbb -0.2254 -30.250 -10.794 -10.090 0.0006 1.0000 -0.0005 Bcc 0.4703 63.112 22.520 21.052 -0.0002 0.0005 1.0000 Baa -0.1075 -14.425 -5.147 -4.812 -0.0001 0.0001 1.0000 4 C(13) Bbb 0.0483 6.485 2.314 2.163 0.8874 -0.4609 0.0001 Bcc 0.0592 7.940 2.833 2.649 0.4609 0.8874 -0.0001 Baa -0.1551 -20.810 -7.426 -6.941 -0.0918 0.9958 -0.0001 5 C(13) Bbb -0.1394 -18.709 -6.676 -6.241 0.9958 0.0918 -0.0002 Bcc 0.2945 39.519 14.102 13.182 0.0002 0.0001 1.0000 Baa -0.0219 -11.672 -4.165 -3.893 0.3746 0.9272 0.0004 6 H(1) Bbb -0.0058 -3.116 -1.112 -1.040 -0.0003 -0.0003 1.0000 Bcc 0.0277 14.788 5.277 4.933 0.9272 -0.3746 0.0001 Baa -0.0057 -3.038 -1.084 -1.013 -0.0011 -0.0010 1.0000 7 H(1) Bbb -0.0005 -0.276 -0.098 -0.092 0.6024 0.7982 0.0014 Bcc 0.0062 3.314 1.182 1.105 0.7982 -0.6024 0.0003 Baa -0.0319 -17.010 -6.070 -5.674 1.0000 -0.0001 0.0002 8 H(1) Bbb -0.0058 -3.083 -1.100 -1.028 -0.0002 0.0003 1.0000 Bcc 0.0377 20.093 7.170 6.702 0.0001 1.0000 -0.0003 Baa -0.0057 -3.033 -1.082 -1.012 0.0007 -0.0005 1.0000 9 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 -0.5961 0.8029 0.0008 Bcc 0.0062 3.311 1.182 1.105 0.8029 0.5961 -0.0002 Baa -0.0218 -11.607 -4.142 -3.872 -0.3741 0.9274 0.0002 10 H(1) Bbb -0.0058 -3.111 -1.110 -1.038 0.0005 0.0000 1.0000 Bcc 0.0276 14.717 5.252 4.909 0.9274 0.3741 -0.0004 Baa -0.0800 -13.692 -4.885 -4.567 -0.0033 1.0000 0.0009 11 B(11) Bbb -0.0639 -10.937 -3.902 -3.648 1.0000 0.0033 -0.0001 Bcc 0.1438 24.628 8.788 8.215 0.0001 -0.0009 1.0000 Baa -0.0149 -7.932 -2.830 -2.646 1.0000 -0.0008 -0.0002 12 H(1) Bbb -0.0055 -2.951 -1.053 -0.984 0.0002 -0.0010 1.0000 Bcc 0.0204 10.883 3.883 3.630 0.0008 1.0000 0.0010 --------------------------------------------------------------------------------- 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 0.060729106 -0.106860662 0.000021494 2 6 -0.016427120 -0.039942693 0.000138524 3 6 0.025961249 0.000336173 -0.000038316 4 6 -0.016116024 0.039532476 0.000015506 5 6 0.060375335 0.106704819 -0.000084684 6 1 0.010346657 0.001165392 0.000005753 7 1 -0.001315960 0.008137821 -0.000050361 8 1 -0.008494861 -0.000004797 -0.000002990 9 1 -0.001377342 -0.008129189 -0.000017436 10 1 0.010404297 -0.001233514 0.000007467 11 5 -0.112985980 0.000268281 -0.000004284 12 1 -0.011099358 0.000025894 0.000009328 ------------------------------------------------------------------- Cartesian Forces: Max 0.112985980 RMS 0.036444650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119929282 RMS 0.024952320 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 --- 0.02152 0.02154 0.02154 0.02156 0.02262 Eigenvalues --- 0.02395 0.02444 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26185 0.33709 Eigenvalues --- 0.33718 0.33718 0.33720 0.33725 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.61657173D-02 EMin= 2.15239622D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.06048839 RMS(Int)= 0.00086204 Iteration 2 RMS(Cart)= 0.00105895 RMS(Int)= 0.00008279 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.00894 0.00000 -0.01384 -0.01385 2.62262 R2 2.07796 -0.00618 0.00000 -0.01261 -0.01261 2.06535 R3 2.63584 0.11993 0.00000 0.19171 0.19183 2.82768 R4 2.63562 0.03462 0.00000 0.04774 0.04761 2.68323 R5 2.07805 -0.00771 0.00000 -0.01572 -0.01572 2.06233 R6 2.63697 0.03426 0.00000 0.04728 0.04715 2.68412 R7 2.07809 -0.00849 0.00000 -0.01733 -0.01733 2.06077 R8 2.63584 -0.00883 0.00000 -0.01370 -0.01371 2.62213 R9 2.07809 -0.00773 0.00000 -0.01576 -0.01576 2.06233 R10 2.07825 -0.00627 0.00000 -0.01280 -0.01280 2.06545 R11 2.63643 0.11958 0.00000 0.19134 0.19146 2.82789 R12 2.22988 0.01110 0.00000 0.02784 0.02784 2.25772 A1 2.09435 -0.00462 0.00000 -0.02550 -0.02556 2.06878 A2 2.09437 -0.00816 0.00000 -0.01233 -0.01220 2.08216 A3 2.09447 0.01279 0.00000 0.03783 0.03777 2.13224 A4 2.09455 0.00510 0.00000 0.00361 0.00348 2.09802 A5 2.09406 0.00049 0.00000 0.00926 0.00932 2.10338 A6 2.09458 -0.00559 0.00000 -0.01287 -0.01280 2.08178 A7 2.09429 0.02438 0.00000 0.04793 0.04767 2.14197 A8 2.09462 -0.01220 0.00000 -0.02398 -0.02385 2.07077 A9 2.09427 -0.01219 0.00000 -0.02395 -0.02382 2.07045 A10 2.09429 0.00520 0.00000 0.00381 0.00368 2.09797 A11 2.09407 -0.00559 0.00000 -0.01277 -0.01271 2.08136 A12 2.09483 0.00039 0.00000 0.00896 0.00903 2.10385 A13 2.09459 -0.00464 0.00000 -0.02552 -0.02558 2.06901 A14 2.09448 -0.00815 0.00000 -0.01241 -0.01228 2.08220 A15 2.09411 0.01280 0.00000 0.03793 0.03786 2.13198 A16 2.09440 -0.01836 0.00000 -0.03061 -0.03035 2.06405 A17 2.09420 0.00921 0.00000 0.01542 0.01529 2.10949 A18 2.09459 0.00915 0.00000 0.01519 0.01506 2.10965 D1 -3.14112 -0.00002 0.00000 -0.00013 -0.00013 -3.14125 D2 -0.00091 0.00002 0.00000 0.00020 0.00021 -0.00070 D3 0.00056 -0.00003 0.00000 -0.00018 -0.00018 0.00039 D4 3.14078 0.00001 0.00000 0.00016 0.00016 3.14094 D5 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00025 D6 -3.14133 0.00001 0.00000 0.00007 0.00007 -3.14126 D7 -3.14124 -0.00001 0.00000 -0.00006 -0.00005 -3.14129 D8 0.00035 0.00000 0.00000 0.00003 0.00003 0.00038 D9 -0.00099 0.00002 0.00000 0.00022 0.00023 -0.00077 D10 3.14093 0.00001 0.00000 0.00015 0.00015 3.14108 D11 -3.14120 -0.00002 0.00000 -0.00013 -0.00013 -3.14133 D12 0.00072 -0.00003 0.00000 -0.00020 -0.00020 0.00051 D13 0.00060 -0.00002 0.00000 -0.00015 -0.00014 0.00045 D14 -3.14153 0.00000 0.00000 0.00001 0.00000 -3.14153 D15 -3.14132 -0.00001 0.00000 -0.00008 -0.00007 -3.14140 D16 -0.00026 0.00001 0.00000 0.00008 0.00008 -0.00019 D17 -3.14158 0.00001 0.00000 0.00005 0.00005 -3.14154 D18 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D19 0.00054 -0.00001 0.00000 -0.00010 -0.00010 0.00044 D20 -3.14083 -0.00002 0.00000 -0.00016 -0.00016 -3.14099 D21 -0.00066 0.00002 0.00000 0.00011 0.00011 -0.00055 D22 3.14094 0.00000 0.00000 0.00002 0.00002 3.14096 D23 3.14116 0.00001 0.00000 0.00005 0.00005 3.14121 D24 -0.00044 0.00000 0.00000 -0.00003 -0.00003 -0.00047 Item Value Threshold Converged? Maximum Force 0.119929 0.000450 NO RMS Force 0.024952 0.000300 NO Maximum Displacement 0.185506 0.001800 NO RMS Displacement 0.060037 0.001200 NO Predicted change in Energy=-3.501196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655672 -1.332066 0.000054 2 6 0 0.731640 -1.294085 0.000144 3 6 0 1.412200 -0.047902 -0.000015 4 6 0 0.731522 1.198751 -0.001184 5 6 0 -0.655529 1.236771 -0.001692 6 1 0 -1.151248 -2.306190 0.000507 7 1 0 1.311304 -2.218750 0.001314 8 1 0 2.502711 -0.047778 0.000550 9 1 0 1.311654 2.123124 -0.001310 10 1 0 -1.151317 2.210844 -0.002645 11 5 0 -1.423376 -0.047670 -0.000716 12 1 0 -2.618109 -0.047725 -0.000471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387832 0.000000 3 C 2.434168 1.419906 0.000000 4 C 2.886060 2.492836 1.420376 0.000000 5 C 2.568838 2.886083 2.434316 1.387572 0.000000 6 H 1.092938 2.137668 3.416304 3.978622 3.577474 7 H 2.157592 1.091337 2.173191 3.466332 3.976062 8 H 3.409513 2.165634 1.090510 2.165859 3.409479 9 H 3.976017 3.466084 2.173354 1.091338 2.157644 10 H 3.577413 3.978701 3.416659 2.137619 1.092989 11 B 1.496343 2.489507 2.835577 2.489408 1.496456 12 H 2.345355 3.574106 4.030309 3.574035 2.345560 6 7 8 9 10 6 H 0.000000 7 H 2.464104 0.000000 8 H 4.295561 2.476402 0.000000 9 H 5.068009 4.341875 2.476174 0.000000 10 H 4.517036 5.068118 4.295730 2.464532 0.000000 11 B 2.274856 3.491714 3.926087 3.491810 2.274842 12 H 2.693018 4.489280 5.120820 4.489501 2.693069 11 12 11 B 0.000000 12 H 1.194733 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 -1.284130 0.716402 -0.000035 2 6 0 -1.246592 -0.670922 -0.000270 3 6 0 -0.000627 -1.351881 0.000177 4 6 0 1.246244 -0.671602 -0.000044 5 6 0 1.284708 0.715437 -0.000180 6 1 0 -2.258095 1.212289 -0.000066 7 1 0 -2.171443 -1.250291 0.000178 8 1 0 -0.000852 -2.442392 0.000468 9 1 0 2.170432 -1.252029 0.000261 10 1 0 2.258940 1.210913 -0.000401 11 5 0 0.000512 1.483695 0.000188 12 1 0 0.000839 2.678428 0.000733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7031190 5.2284035 2.7277269 Standard basis: 6-31G (6D, 7F) There are 66 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. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 188.8818165849 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7743 S= 0.5121 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=5907186. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.896881577 A.U. after 16 cycles Convg = 0.3451D-08 -V/T = 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7756 S= 0.5127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7756, 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 0.019692020 -0.026934662 -0.000011423 2 6 -0.006942096 -0.006829907 0.000090113 3 6 0.008057679 0.000191523 -0.000036281 4 6 -0.006707862 0.006606402 0.000025211 5 6 0.019505970 0.026919037 -0.000020664 6 1 0.002665380 0.001349266 0.000005086 7 1 0.000984410 0.003505024 -0.000033779 8 1 -0.001983474 -0.000007221 0.000000105 9 1 0.000952851 -0.003488699 -0.000013313 10 1 0.002694942 -0.001368691 0.000007678 11 5 -0.037045346 0.000048726 -0.000013333 12 1 -0.001874475 0.000009200 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.037045346 RMS 0.010396349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031512238 RMS 0.006528255 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= -3.27D-02 DEPred=-3.50D-02 R= 9.35D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.35D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02262 Eigenvalues --- 0.02406 0.02454 0.02570 0.02684 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16154 Eigenvalues --- 0.21922 0.22000 0.22120 0.26243 0.33678 Eigenvalues --- 0.33714 0.33719 0.33722 0.33736 0.41048 Eigenvalues --- 0.42456 0.46435 0.46454 0.46472 0.49332 RFO step: Lambda=-1.03974229D-03 EMin= 2.15240572D-02 Quartic linear search produced a step of 0.48827. Iteration 1 RMS(Cart)= 0.03377978 RMS(Int)= 0.00053944 Iteration 2 RMS(Cart)= 0.00071378 RMS(Int)= 0.00013792 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 -0.00286 -0.00676 -0.00194 -0.00871 2.61391 R2 2.06535 -0.00241 -0.00616 -0.00431 -0.01047 2.05488 R3 2.82768 0.03151 0.09367 0.00549 0.09936 2.92704 R4 2.68323 0.00485 0.02325 -0.01402 0.00901 2.69224 R5 2.06233 -0.00245 -0.00768 -0.00292 -0.01059 2.05173 R6 2.68412 0.00464 0.02302 -0.01442 0.00838 2.69251 R7 2.06077 -0.00198 -0.00846 -0.00008 -0.00854 2.05223 R8 2.62213 -0.00275 -0.00669 -0.00168 -0.00838 2.61375 R9 2.06233 -0.00245 -0.00770 -0.00291 -0.01060 2.05173 R10 2.06545 -0.00244 -0.00625 -0.00436 -0.01061 2.05484 R11 2.82789 0.03144 0.09349 0.00557 0.09926 2.92715 R12 2.25772 0.00187 0.01359 -0.00266 0.01093 2.26865 A1 2.06878 -0.00147 -0.01248 -0.00922 -0.02180 2.04698 A2 2.08216 -0.00069 -0.00596 0.01092 0.00516 2.08733 A3 2.13224 0.00217 0.01844 -0.00170 0.01664 2.14888 A4 2.09802 0.00342 0.00170 0.01141 0.01289 2.11092 A5 2.10338 0.00107 0.00455 0.01542 0.02008 2.12346 A6 2.08178 -0.00449 -0.00625 -0.02683 -0.03297 2.04881 A7 2.14197 0.00372 0.02328 -0.01680 0.00606 2.14802 A8 2.07077 -0.00187 -0.01165 0.00834 -0.00310 2.06767 A9 2.07045 -0.00185 -0.01163 0.00846 -0.00296 2.06749 A10 2.09797 0.00344 0.00180 0.01141 0.01299 2.11096 A11 2.08136 -0.00446 -0.00620 -0.02658 -0.03268 2.04868 A12 2.10385 0.00102 0.00441 0.01517 0.01969 2.12355 A13 2.06901 -0.00149 -0.01249 -0.00934 -0.02193 2.04708 A14 2.08220 -0.00070 -0.00600 0.01088 0.00508 2.08728 A15 2.13198 0.00219 0.01849 -0.00154 0.01685 2.14883 A16 2.06405 -0.00919 -0.01482 -0.02782 -0.04219 2.02186 A17 2.10949 0.00460 0.00746 0.01396 0.02120 2.13069 A18 2.10965 0.00458 0.00735 0.01386 0.02099 2.13063 D1 -3.14125 -0.00001 -0.00007 -0.00071 -0.00078 3.14115 D2 -0.00070 0.00002 0.00010 0.00127 0.00140 0.00070 D3 0.00039 -0.00001 -0.00009 -0.00087 -0.00095 -0.00056 D4 3.14094 0.00001 0.00008 0.00112 0.00123 -3.14101 D5 0.00025 0.00000 -0.00001 -0.00003 -0.00003 0.00022 D6 -3.14126 0.00000 0.00004 0.00024 0.00027 -3.14099 D7 -3.14129 -0.00001 -0.00003 -0.00019 -0.00020 -3.14149 D8 0.00038 0.00000 0.00001 0.00007 0.00009 0.00047 D9 -0.00077 0.00002 0.00011 0.00134 0.00145 0.00068 D10 3.14108 0.00001 0.00008 0.00092 0.00099 -3.14112 D11 -3.14133 -0.00001 -0.00006 -0.00065 -0.00067 3.14118 D12 0.00051 -0.00002 -0.00010 -0.00106 -0.00113 -0.00062 D13 0.00045 -0.00001 -0.00007 -0.00082 -0.00088 -0.00043 D14 -3.14153 0.00000 0.00000 0.00000 -0.00001 -3.14154 D15 -3.14140 -0.00001 -0.00004 -0.00040 -0.00042 3.14137 D16 -0.00019 0.00001 0.00004 0.00042 0.00045 0.00027 D17 -3.14154 0.00000 0.00002 0.00017 0.00019 -3.14135 D18 0.00021 0.00000 -0.00001 -0.00012 -0.00013 0.00008 D19 0.00044 -0.00001 -0.00005 -0.00065 -0.00071 -0.00027 D20 -3.14099 -0.00001 -0.00008 -0.00094 -0.00103 3.14117 D21 -0.00055 0.00001 0.00005 0.00053 0.00057 0.00002 D22 3.14096 0.00000 0.00001 0.00027 0.00028 3.14123 D23 3.14121 0.00001 0.00002 0.00023 0.00023 3.14144 D24 -0.00047 0.00000 -0.00002 -0.00004 -0.00006 -0.00053 Item Value Threshold Converged? Maximum Force 0.031512 0.000450 NO RMS Force 0.006528 0.000300 NO Maximum Displacement 0.111926 0.001800 NO RMS Displacement 0.033542 0.001200 NO Predicted change in Energy=-2.345434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654258 -1.360147 0.000169 2 6 0 0.727666 -1.300258 0.000894 3 6 0 1.406699 -0.047816 -0.000038 4 6 0 0.727661 1.204781 -0.000928 5 6 0 -0.654172 1.264791 -0.001438 6 1 0 -1.110397 -2.347250 0.000520 7 1 0 1.337103 -2.198810 0.001132 8 1 0 2.492691 -0.047746 0.000127 9 1 0 1.337254 2.103225 -0.001655 10 1 0 -1.110310 2.251867 -0.002344 11 5 0 -1.476818 -0.047685 -0.000928 12 1 0 -2.677338 -0.047627 -0.000975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383221 0.000000 3 C 2.443309 1.424675 0.000000 4 C 2.913513 2.505039 1.424813 0.000000 5 C 2.624938 2.913581 2.443385 1.383136 0.000000 6 H 1.087398 2.115341 3.409277 3.999423 3.640739 7 H 2.160758 1.085731 2.152120 3.457724 3.995211 8 H 3.409646 2.164278 1.085992 2.164291 3.409619 9 H 3.995131 3.457643 2.152162 1.085728 2.160729 10 H 3.640692 3.999469 3.409381 2.115308 1.087374 11 B 1.548924 2.535487 2.883518 2.535429 1.548980 12 H 2.411548 3.628103 4.084037 3.628022 2.411563 6 7 8 9 10 6 H 0.000000 7 H 2.451997 0.000000 8 H 4.274337 2.441815 0.000000 9 H 5.079146 4.302036 2.441662 0.000000 10 H 4.599117 5.079210 4.274324 2.452074 0.000000 11 B 2.328576 3.541963 3.969509 3.541951 2.328576 12 H 2.782727 4.554484 5.170029 4.554461 2.782669 11 12 11 B 0.000000 12 H 1.200519 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 -1.312305 0.708295 -0.000087 2 6 0 -1.252648 -0.673639 0.000252 3 6 0 -0.000319 -1.352882 -0.000067 4 6 0 1.252392 -0.674055 0.000074 5 6 0 1.312633 0.707769 0.000028 6 1 0 -2.299331 1.164600 -0.000243 7 1 0 -2.151303 -1.282925 -0.000286 8 1 0 -0.000432 -2.438874 -0.000235 9 1 0 2.150733 -1.283798 -0.000251 10 1 0 2.299786 1.163741 -0.000090 11 5 0 0.000296 1.530635 -0.000070 12 1 0 0.000555 2.731154 0.000252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6015900 5.1059727 2.6711556 Standard basis: 6-31G (6D, 7F) There are 66 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. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.3401044756 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7756 S= 0.5127 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=5907332. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.900535962 A.U. after 15 cycles Convg = 0.5478D-08 -V/T = 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7760 S= 0.5129 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7760, 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 0.003408849 -0.001110018 0.000025309 2 6 -0.000615895 0.004021948 -0.000096119 3 6 -0.000991587 0.000059247 0.000049152 4 6 -0.000544691 -0.004074488 -0.000036035 5 6 0.003359677 0.001067148 -0.000007109 6 1 -0.002015836 -0.000693054 -0.000001879 7 1 0.000185268 -0.001814124 0.000034569 8 1 0.001020868 -0.000006898 -0.000003526 9 1 0.000182531 0.001819725 0.000013809 10 1 -0.002017147 0.000709211 0.000002708 11 5 -0.004310394 0.000023542 0.000030409 12 1 0.002338356 -0.000002239 -0.000011287 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310394 RMS 0.001671751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002338356 RMS 0.000793898 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.65D-03 DEPred=-2.35D-03 R= 1.56D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 8.4853D-01 5.0423D-01 Trust test= 1.56D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02260 Eigenvalues --- 0.02414 0.02461 0.02563 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16228 Eigenvalues --- 0.21688 0.22000 0.22072 0.26262 0.31855 Eigenvalues --- 0.33713 0.33719 0.33723 0.33728 0.34146 Eigenvalues --- 0.42513 0.45521 0.46446 0.46459 0.46505 RFO step: Lambda=-1.46080818D-04 EMin= 2.15245046D-02 Quartic linear search produced a step of -0.01630. Iteration 1 RMS(Cart)= 0.00371989 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 -0.00034 0.00014 -0.00095 -0.00081 2.61310 R2 2.05488 0.00147 0.00017 0.00405 0.00422 2.05910 R3 2.92704 0.00080 -0.00162 0.00456 0.00294 2.92998 R4 2.69224 -0.00062 -0.00015 -0.00111 -0.00126 2.69099 R5 2.05173 0.00161 0.00017 0.00442 0.00459 2.05632 R6 2.69251 -0.00068 -0.00014 -0.00126 -0.00139 2.69112 R7 2.05223 0.00102 0.00014 0.00275 0.00289 2.05512 R8 2.61375 -0.00030 0.00014 -0.00086 -0.00072 2.61303 R9 2.05173 0.00161 0.00017 0.00443 0.00460 2.05633 R10 2.05484 0.00149 0.00017 0.00409 0.00427 2.05910 R11 2.92715 0.00078 -0.00162 0.00451 0.00289 2.93003 R12 2.26865 -0.00234 -0.00018 -0.00849 -0.00866 2.25999 A1 2.04698 0.00170 0.00036 0.00963 0.00998 2.05696 A2 2.08733 -0.00023 -0.00008 -0.00066 -0.00075 2.08658 A3 2.14888 -0.00147 -0.00027 -0.00896 -0.00923 2.13965 A4 2.11092 0.00073 -0.00021 0.00323 0.00302 2.11394 A5 2.12346 -0.00125 -0.00033 -0.00655 -0.00688 2.11658 A6 2.04881 0.00052 0.00054 0.00332 0.00386 2.05267 A7 2.14802 -0.00053 -0.00010 -0.00274 -0.00283 2.14519 A8 2.06767 0.00026 0.00005 0.00132 0.00137 2.06904 A9 2.06749 0.00027 0.00005 0.00141 0.00146 2.06895 A10 2.11096 0.00073 -0.00021 0.00320 0.00299 2.11395 A11 2.04868 0.00053 0.00053 0.00337 0.00391 2.05259 A12 2.12355 -0.00126 -0.00032 -0.00658 -0.00690 2.11665 A13 2.04708 0.00169 0.00036 0.00957 0.00993 2.05701 A14 2.08728 -0.00022 -0.00008 -0.00064 -0.00072 2.08656 A15 2.14883 -0.00146 -0.00027 -0.00894 -0.00921 2.13962 A16 2.02186 -0.00048 0.00069 -0.00239 -0.00171 2.02016 A17 2.13069 0.00024 -0.00035 0.00118 0.00084 2.13153 A18 2.13063 0.00024 -0.00034 0.00121 0.00087 2.13150 D1 3.14115 0.00001 0.00001 0.00048 0.00050 -3.14154 D2 0.00070 -0.00002 -0.00002 -0.00083 -0.00085 -0.00015 D3 -0.00056 0.00001 0.00002 0.00052 0.00053 -0.00003 D4 -3.14101 -0.00002 -0.00002 -0.00079 -0.00081 3.14136 D5 0.00022 0.00000 0.00000 0.00001 0.00001 0.00024 D6 -3.14099 -0.00001 0.00000 -0.00027 -0.00027 -3.14127 D7 -3.14149 0.00000 0.00000 0.00005 0.00005 -3.14144 D8 0.00047 -0.00001 0.00000 -0.00023 -0.00023 0.00024 D9 0.00068 -0.00002 -0.00002 -0.00084 -0.00086 -0.00018 D10 -3.14112 -0.00001 -0.00002 -0.00051 -0.00053 3.14154 D11 3.14118 0.00001 0.00001 0.00041 0.00043 -3.14158 D12 -0.00062 0.00002 0.00002 0.00073 0.00076 0.00014 D13 -0.00043 0.00001 0.00001 0.00057 0.00058 0.00015 D14 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D15 3.14137 0.00000 0.00001 0.00024 0.00025 -3.14156 D16 0.00027 -0.00001 -0.00001 -0.00032 -0.00033 -0.00007 D17 -3.14135 -0.00001 0.00000 -0.00027 -0.00027 3.14156 D18 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D19 -0.00027 0.00001 0.00001 0.00033 0.00034 0.00007 D20 3.14117 0.00001 0.00002 0.00059 0.00061 -3.14141 D21 0.00002 -0.00001 -0.00001 -0.00027 -0.00028 -0.00026 D22 3.14123 0.00000 0.00000 0.00001 0.00001 3.14124 D23 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D24 -0.00053 0.00001 0.00000 0.00029 0.00029 -0.00024 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.013759 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-7.374263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652327 -1.360764 0.000105 2 6 0 0.729071 -1.298681 0.000457 3 6 0 1.409561 -0.047787 -0.000035 4 6 0 0.729107 1.203203 -0.001121 5 6 0 -0.652248 1.265379 -0.001584 6 1 0 -1.117678 -2.346027 0.000562 7 1 0 1.335113 -2.202453 0.001306 8 1 0 2.497082 -0.047768 0.000324 9 1 0 1.335269 2.106898 -0.001479 10 1 0 -1.117579 2.250651 -0.002390 11 5 0 -1.476829 -0.047685 -0.000804 12 1 0 -2.672763 -0.047641 -0.000806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382792 0.000000 3 C 2.444441 1.424010 0.000000 4 C 2.912437 2.501885 1.424077 0.000000 5 C 2.626143 2.912464 2.444476 1.382753 0.000000 6 H 1.089631 2.123068 3.415970 4.000956 3.641274 7 H 2.158324 1.088160 2.155953 3.459154 3.996933 8 H 3.412145 2.165790 1.087520 2.165795 3.412131 9 H 3.996901 3.459111 2.155966 1.088162 2.158328 10 H 3.641261 4.000985 3.416030 2.123064 1.089631 11 B 1.550477 2.535939 2.886390 2.535917 1.550506 12 H 2.409659 3.624579 4.082324 3.624545 2.409668 6 7 8 9 10 6 H 0.000000 7 H 2.456990 0.000000 8 H 4.283513 2.448027 0.000000 9 H 5.083846 4.309352 2.447938 0.000000 10 H 4.596679 5.083882 4.283516 2.457057 0.000000 11 B 2.326234 3.542605 3.973910 3.542615 2.326244 12 H 2.775044 4.550417 5.169845 4.550424 2.775022 11 12 11 B 0.000000 12 H 1.195934 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 -1.313002 0.707380 -0.000068 2 6 0 -1.250994 -0.674021 -0.000046 3 6 0 -0.000137 -1.354579 0.000079 4 6 0 1.250890 -0.674192 -0.000024 5 6 0 1.313141 0.707160 -0.000078 6 1 0 -2.298240 1.172785 -0.000116 7 1 0 -2.154799 -1.280015 0.000062 8 1 0 -0.000177 -2.442099 0.000146 9 1 0 2.154553 -1.280402 0.000033 10 1 0 2.298439 1.172438 -0.000128 11 5 0 0.000121 1.531811 0.000084 12 1 0 0.000230 2.727746 0.000403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5954847 5.1078499 2.6702796 Standard basis: 6-31G (6D, 7F) There are 66 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. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.2980139397 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7760 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=5907332. SCF Done: E(UB3LYP) = -218.900621886 A.U. after 11 cycles Convg = 0.9024D-08 -V/T = 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7761 S= 0.5129 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7761, 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 0.001005528 -0.000563588 0.000000413 2 6 0.000025425 0.000604504 0.000016111 3 6 -0.000295676 0.000028674 -0.000012717 4 6 0.000060944 -0.000630665 0.000008336 5 6 0.000980180 0.000550689 0.000003652 6 1 -0.000297751 0.000256611 0.000000776 7 1 -0.000100380 -0.000129063 -0.000007001 8 1 -0.000125639 -0.000003494 0.000001641 9 1 -0.000105207 0.000131106 -0.000003679 10 1 -0.000294976 -0.000255778 0.000000228 11 5 -0.001129194 0.000011897 -0.000005848 12 1 0.000276746 -0.000000893 -0.000001912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129194 RMS 0.000379277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000412873 RMS 0.000169403 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.59D-05 DEPred=-7.37D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 2.68D-02 DXNew= 8.4853D-01 8.0343D-02 Trust test= 1.17D+00 RLast= 2.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02260 Eigenvalues --- 0.02410 0.02458 0.02563 0.02684 0.13214 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16137 Eigenvalues --- 0.21385 0.22000 0.22358 0.25919 0.31462 Eigenvalues --- 0.33704 0.33716 0.33719 0.33730 0.36080 Eigenvalues --- 0.42506 0.45378 0.46440 0.46457 0.46499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.64589076D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19507 -0.19507 Iteration 1 RMS(Cart)= 0.00088611 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61310 -0.00027 -0.00016 -0.00061 -0.00077 2.61233 R2 2.05910 -0.00010 0.00082 -0.00110 -0.00028 2.05882 R3 2.92998 0.00031 0.00057 0.00090 0.00147 2.93145 R4 2.69099 -0.00033 -0.00025 -0.00064 -0.00089 2.69010 R5 2.05632 0.00005 0.00090 -0.00061 0.00028 2.05661 R6 2.69112 -0.00035 -0.00027 -0.00070 -0.00097 2.69014 R7 2.05512 -0.00013 0.00056 -0.00096 -0.00040 2.05472 R8 2.61303 -0.00025 -0.00014 -0.00058 -0.00072 2.61231 R9 2.05633 0.00005 0.00090 -0.00062 0.00028 2.05661 R10 2.05910 -0.00011 0.00083 -0.00111 -0.00028 2.05882 R11 2.93003 0.00029 0.00056 0.00087 0.00144 2.93147 R12 2.25999 -0.00028 -0.00169 0.00021 -0.00148 2.25851 A1 2.05696 0.00037 0.00195 0.00099 0.00294 2.05990 A2 2.08658 0.00005 -0.00015 0.00054 0.00040 2.08697 A3 2.13965 -0.00041 -0.00180 -0.00154 -0.00334 2.13631 A4 2.11394 0.00008 0.00059 -0.00023 0.00036 2.11430 A5 2.11658 -0.00020 -0.00134 -0.00013 -0.00147 2.11511 A6 2.05267 0.00012 0.00075 0.00036 0.00111 2.05378 A7 2.14519 0.00007 -0.00055 0.00054 -0.00001 2.14518 A8 2.06904 -0.00004 0.00027 -0.00029 -0.00002 2.06902 A9 2.06895 -0.00003 0.00028 -0.00025 0.00004 2.06899 A10 2.11395 0.00007 0.00058 -0.00023 0.00035 2.11430 A11 2.05259 0.00013 0.00076 0.00040 0.00116 2.05375 A12 2.11665 -0.00020 -0.00135 -0.00016 -0.00151 2.11514 A13 2.05701 0.00036 0.00194 0.00097 0.00291 2.05992 A14 2.08656 0.00005 -0.00014 0.00055 0.00041 2.08697 A15 2.13962 -0.00041 -0.00180 -0.00152 -0.00332 2.13630 A16 2.02016 -0.00031 -0.00033 -0.00118 -0.00151 2.01865 A17 2.13153 0.00015 0.00016 0.00058 0.00075 2.13227 A18 2.13150 0.00016 0.00017 0.00059 0.00076 2.13226 D1 -3.14154 0.00000 0.00010 -0.00021 -0.00012 3.14153 D2 -0.00015 0.00000 -0.00017 0.00032 0.00015 0.00000 D3 -0.00003 0.00000 0.00010 -0.00015 -0.00005 -0.00008 D4 3.14136 0.00000 -0.00016 0.00038 0.00022 3.14158 D5 0.00024 0.00000 0.00000 -0.00012 -0.00011 0.00012 D6 -3.14127 0.00000 -0.00005 -0.00002 -0.00008 -3.14134 D7 -3.14144 0.00000 0.00001 -0.00005 -0.00004 -3.14148 D8 0.00024 0.00000 -0.00005 0.00004 -0.00001 0.00024 D9 -0.00018 0.00000 -0.00017 0.00037 0.00020 0.00002 D10 3.14154 0.00000 -0.00010 0.00018 0.00008 -3.14157 D11 -3.14158 0.00000 0.00008 -0.00014 -0.00006 3.14155 D12 0.00014 0.00000 0.00015 -0.00033 -0.00018 -0.00005 D13 0.00015 0.00000 0.00011 -0.00028 -0.00017 -0.00002 D14 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D15 -3.14156 0.00000 0.00005 -0.00010 -0.00005 3.14158 D16 -0.00007 0.00000 -0.00006 0.00017 0.00010 0.00004 D17 3.14156 0.00000 -0.00005 0.00014 0.00009 -3.14153 D18 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D19 0.00007 0.00000 0.00007 -0.00013 -0.00006 0.00001 D20 -3.14141 0.00000 0.00012 -0.00028 -0.00017 -3.14158 D21 -0.00026 0.00000 -0.00005 0.00020 0.00014 -0.00012 D22 3.14124 0.00000 0.00000 0.00011 0.00011 3.14135 D23 3.14145 0.00000 0.00000 0.00004 0.00004 3.14148 D24 -0.00024 0.00000 0.00006 -0.00006 0.00000 -0.00024 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.002798 0.001800 NO RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-4.498489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651325 -1.360800 0.000167 2 6 0 0.729646 -1.298246 0.000547 3 6 0 1.409921 -0.047770 -0.000066 4 6 0 0.729705 1.202764 -0.001065 5 6 0 -0.651248 1.265400 -0.001519 6 1 0 -1.119159 -2.344722 0.000606 7 1 0 1.334760 -2.202820 0.001258 8 1 0 2.497229 -0.047784 0.000244 9 1 0 1.334897 2.107287 -0.001510 10 1 0 -1.119040 2.249341 -0.002344 11 5 0 -1.477228 -0.047683 -0.000839 12 1 0 -2.672377 -0.047644 -0.000945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382387 0.000000 3 C 2.443928 1.423539 0.000000 4 C 2.911891 2.501010 1.423562 0.000000 5 C 2.626200 2.911898 2.443938 1.382373 0.000000 6 H 1.089482 2.124427 3.416465 4.000370 3.640319 7 H 2.157205 1.088310 2.156361 3.458916 3.996596 8 H 3.411364 2.165181 1.087309 2.165182 3.411358 9 H 3.996587 3.458900 2.156363 1.088310 2.157208 10 H 3.640313 4.000377 3.416484 2.124425 1.089482 11 B 1.551255 2.536572 2.887149 2.536567 1.551267 12 H 2.410193 3.624606 4.082298 3.624595 2.410197 6 7 8 9 10 6 H 0.000000 7 H 2.458018 0.000000 8 H 4.284179 2.448574 0.000000 9 H 5.083579 4.310108 2.448540 0.000000 10 H 4.594064 5.083590 4.284179 2.458045 0.000000 11 B 2.324780 3.542865 3.974457 3.542872 2.324784 12 H 2.772915 4.549938 5.169607 4.549943 2.772905 11 12 11 B 0.000000 12 H 1.195150 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 -1.313081 0.706692 -0.000036 2 6 0 -1.250519 -0.674278 0.000013 3 6 0 -0.000039 -1.354546 0.000021 4 6 0 1.250492 -0.674323 0.000009 5 6 0 1.313120 0.706631 -0.000034 6 1 0 -2.297005 1.174520 -0.000104 7 1 0 -2.155089 -1.279398 -0.000020 8 1 0 -0.000046 -2.441855 0.000039 9 1 0 2.155018 -1.279510 -0.000017 10 1 0 2.297058 1.174428 -0.000101 11 5 0 0.000032 1.532603 0.000025 12 1 0 0.000064 2.727752 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5945433 5.1095676 2.6705345 Standard basis: 6-31G (6D, 7F) There are 66 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. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.3123909438 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7761 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=5907332. SCF Done: E(UB3LYP) = -218.900626547 A.U. after 10 cycles Convg = 0.6992D-08 -V/T = 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7760 S= 0.5129 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7760, 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 0.000039020 -0.000013898 -0.000000342 2 6 0.000063717 -0.000044418 -0.000005715 3 6 -0.000075624 0.000009657 0.000004738 4 6 0.000076059 0.000034742 -0.000004498 5 6 0.000030102 0.000009215 -0.000000909 6 1 -0.000023004 0.000015976 0.000001709 7 1 -0.000008075 0.000034067 0.000001498 8 1 0.000015968 -0.000001225 -0.000000667 9 1 -0.000010038 -0.000032952 0.000001051 10 1 -0.000022171 -0.000015422 0.000001815 11 5 -0.000030678 0.000004606 0.000004828 12 1 -0.000055276 -0.000000348 -0.000003507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076059 RMS 0.000028803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055276 RMS 0.000018282 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 1 2 3 4 5 DE= -4.66D-06 DEPred=-4.50D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 7.77D-03 DXNew= 8.4853D-01 2.3307D-02 Trust test= 1.04D+00 RLast= 7.77D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02260 Eigenvalues --- 0.02409 0.02457 0.02562 0.02684 0.12540 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16234 Eigenvalues --- 0.21332 0.22000 0.22475 0.26432 0.31258 Eigenvalues --- 0.33715 0.33719 0.33731 0.33854 0.36103 Eigenvalues --- 0.42504 0.45206 0.46446 0.46459 0.46835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.66752619D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07485 -0.08829 0.01344 Iteration 1 RMS(Cart)= 0.00010656 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61233 0.00003 -0.00005 0.00010 0.00005 2.61239 R2 2.05882 0.00000 -0.00008 0.00007 0.00000 2.05882 R3 2.93145 0.00003 0.00007 0.00006 0.00013 2.93158 R4 2.69010 -0.00001 -0.00005 0.00001 -0.00004 2.69006 R5 2.05661 -0.00003 -0.00004 -0.00005 -0.00009 2.05652 R6 2.69014 -0.00002 -0.00005 -0.00001 -0.00007 2.69008 R7 2.05472 0.00002 -0.00007 0.00012 0.00006 2.05477 R8 2.61231 0.00003 -0.00004 0.00011 0.00007 2.61237 R9 2.05661 -0.00003 -0.00004 -0.00005 -0.00009 2.05652 R10 2.05882 0.00000 -0.00008 0.00007 0.00000 2.05882 R11 2.93147 0.00003 0.00007 0.00005 0.00012 2.93159 R12 2.25851 0.00006 0.00001 0.00019 0.00019 2.25870 A1 2.05990 0.00002 0.00009 0.00010 0.00019 2.06009 A2 2.08697 0.00002 0.00004 0.00005 0.00009 2.08706 A3 2.13631 -0.00004 -0.00013 -0.00015 -0.00028 2.13603 A4 2.11430 -0.00002 -0.00001 -0.00007 -0.00008 2.11422 A5 2.11511 0.00002 -0.00002 0.00012 0.00011 2.11522 A6 2.05378 0.00000 0.00003 -0.00006 -0.00002 2.05375 A7 2.14518 0.00003 0.00004 0.00009 0.00013 2.14531 A8 2.06902 -0.00002 -0.00002 -0.00005 -0.00007 2.06894 A9 2.06899 -0.00001 -0.00002 -0.00004 -0.00006 2.06893 A10 2.11430 -0.00002 -0.00001 -0.00007 -0.00008 2.11422 A11 2.05375 0.00000 0.00003 -0.00004 -0.00001 2.05374 A12 2.11514 0.00002 -0.00002 0.00011 0.00009 2.11523 A13 2.05992 0.00002 0.00008 0.00010 0.00018 2.06010 A14 2.08697 0.00002 0.00004 0.00005 0.00009 2.08706 A15 2.13630 -0.00004 -0.00012 -0.00015 -0.00027 2.13603 A16 2.01865 -0.00003 -0.00009 -0.00005 -0.00014 2.01851 A17 2.13227 0.00001 0.00004 0.00002 0.00007 2.13234 A18 2.13226 0.00001 0.00005 0.00003 0.00007 2.13234 D1 3.14153 0.00000 -0.00002 0.00007 0.00005 3.14158 D2 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00002 D3 -0.00008 0.00000 -0.00001 0.00005 0.00004 -0.00004 D4 3.14158 0.00000 0.00003 -0.00007 -0.00004 3.14154 D5 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00012 D6 -3.14134 0.00000 0.00000 -0.00006 -0.00006 -3.14140 D7 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D8 0.00024 0.00000 0.00000 -0.00008 -0.00008 0.00016 D9 0.00002 0.00000 0.00003 -0.00009 -0.00006 -0.00004 D10 -3.14157 0.00000 0.00001 -0.00003 -0.00002 -3.14159 D11 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14156 D12 -0.00005 0.00000 -0.00002 0.00008 0.00005 0.00001 D13 -0.00002 0.00000 -0.00002 0.00008 0.00006 0.00004 D14 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D15 3.14158 0.00000 -0.00001 0.00002 0.00002 3.14159 D16 0.00004 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D17 -3.14153 0.00000 0.00001 -0.00006 -0.00005 -3.14158 D18 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D19 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D20 -3.14158 0.00000 -0.00002 0.00006 0.00004 -3.14154 D21 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00012 D22 3.14135 0.00000 0.00001 0.00005 0.00005 3.14140 D23 3.14148 0.00000 0.00000 0.00002 0.00002 3.14151 D24 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00016 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-3.925139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5513 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4235 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3824 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0883 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5513 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1951 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.0237 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.5748 -DE/DX = 0.0 ! ! A3 A(6,1,11) 122.4015 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1403 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.187 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.6727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.9097 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.546 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.5443 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1405 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.6711 -DE/DX = 0.0 ! ! A12 A(5,4,9) 121.1884 -DE/DX = 0.0 ! ! A13 A(4,5,10) 118.0246 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.5745 -DE/DX = 0.0 ! ! A15 A(10,5,11) 122.4009 -DE/DX = 0.0 ! ! A16 A(1,11,5) 115.6601 -DE/DX = 0.0 ! ! A17 A(1,11,12) 122.1702 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.1696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9962 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0003 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -0.0045 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 179.9996 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) 0.007 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -179.9856 -DE/DX = 0.0 ! ! D7 D(6,1,11,5) -179.9937 -DE/DX = 0.0 ! ! D8 D(6,1,11,12) 0.0136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -179.9988 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 179.9974 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0027 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -179.998 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 179.999 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0021 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -179.9965 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 0.004 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0003 -DE/DX = 0.0 ! ! D20 D(9,4,5,11) -179.9992 -DE/DX = 0.0 ! ! D21 D(4,5,11,1) -0.0068 -DE/DX = 0.0 ! ! D22 D(4,5,11,12) 179.9859 -DE/DX = 0.0 ! ! D23 D(10,5,11,1) 179.9937 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.0136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651325 -1.360800 0.000167 2 6 0 0.729646 -1.298246 0.000547 3 6 0 1.409921 -0.047770 -0.000066 4 6 0 0.729705 1.202764 -0.001065 5 6 0 -0.651248 1.265400 -0.001519 6 1 0 -1.119159 -2.344722 0.000606 7 1 0 1.334760 -2.202820 0.001258 8 1 0 2.497229 -0.047784 0.000244 9 1 0 1.334897 2.107287 -0.001510 10 1 0 -1.119040 2.249341 -0.002344 11 5 0 -1.477228 -0.047683 -0.000839 12 1 0 -2.672377 -0.047644 -0.000945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382387 0.000000 3 C 2.443928 1.423539 0.000000 4 C 2.911891 2.501010 1.423562 0.000000 5 C 2.626200 2.911898 2.443938 1.382373 0.000000 6 H 1.089482 2.124427 3.416465 4.000370 3.640319 7 H 2.157205 1.088310 2.156361 3.458916 3.996596 8 H 3.411364 2.165181 1.087309 2.165182 3.411358 9 H 3.996587 3.458900 2.156363 1.088310 2.157208 10 H 3.640313 4.000377 3.416484 2.124425 1.089482 11 B 1.551255 2.536572 2.887149 2.536567 1.551267 12 H 2.410193 3.624606 4.082298 3.624595 2.410197 6 7 8 9 10 6 H 0.000000 7 H 2.458018 0.000000 8 H 4.284179 2.448574 0.000000 9 H 5.083579 4.310108 2.448540 0.000000 10 H 4.594064 5.083590 4.284179 2.458045 0.000000 11 B 2.324780 3.542865 3.974457 3.542872 2.324784 12 H 2.772915 4.549938 5.169607 4.549943 2.772905 11 12 11 B 0.000000 12 H 1.195150 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 -1.313081 0.706692 -0.000036 2 6 0 -1.250519 -0.674278 0.000013 3 6 0 -0.000039 -1.354546 0.000021 4 6 0 1.250492 -0.674323 0.000009 5 6 0 1.313120 0.706631 -0.000034 6 1 0 -2.297005 1.174520 -0.000104 7 1 0 -2.155089 -1.279398 -0.000020 8 1 0 -0.000046 -2.441855 0.000039 9 1 0 2.155018 -1.279510 -0.000017 10 1 0 2.297058 1.174428 -0.000101 11 5 0 0.000032 1.532603 0.000025 12 1 0 0.000064 2.727752 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5945433 5.1095676 2.6705345 ********************************************************************** 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.21764 -10.19523 -10.19522 -10.17581 -10.17577 Alpha occ. eigenvalues -- -6.72235 -0.83641 -0.74929 -0.69407 -0.58896 Alpha occ. eigenvalues -- -0.54296 -0.51125 -0.42865 -0.42858 -0.41914 Alpha occ. eigenvalues -- -0.38827 -0.36247 -0.31404 -0.30754 -0.26342 Alpha occ. eigenvalues -- -0.22940 Alpha virt. eigenvalues -- -0.00359 -0.00098 0.09037 0.13849 0.14014 Alpha virt. eigenvalues -- 0.15294 0.17094 0.18133 0.21334 0.25574 Alpha virt. eigenvalues -- 0.28010 0.30699 0.30772 0.42118 0.42524 Alpha virt. eigenvalues -- 0.45865 0.49288 0.55126 0.55786 0.59667 Alpha virt. eigenvalues -- 0.59972 0.60006 0.60116 0.63766 0.63876 Alpha virt. eigenvalues -- 0.64824 0.65828 0.72728 0.81740 0.84707 Alpha virt. eigenvalues -- 0.86789 0.87014 0.90195 0.91795 0.96368 Alpha virt. eigenvalues -- 0.98341 1.02069 1.06446 1.10504 1.12825 Alpha virt. eigenvalues -- 1.13849 1.21539 1.36720 1.42999 1.67368 Beta occ. eigenvalues -- -10.21094 -10.19726 -10.19724 -10.17199 -10.17195 Beta occ. eigenvalues -- -6.72014 -0.82829 -0.74652 -0.67765 -0.58280 Beta occ. eigenvalues -- -0.53794 -0.50684 -0.42783 -0.42346 -0.41523 Beta occ. eigenvalues -- -0.38413 -0.33900 -0.31170 -0.30230 -0.25386 Beta virt. eigenvalues -- -0.14143 0.01408 0.02723 0.09179 0.13860 Beta virt. eigenvalues -- 0.15693 0.16241 0.17346 0.18379 0.22222 Beta virt. eigenvalues -- 0.25837 0.28478 0.30874 0.31338 0.42632 Beta virt. eigenvalues -- 0.42845 0.47455 0.49626 0.56059 0.56328 Beta virt. eigenvalues -- 0.59973 0.60421 0.60508 0.60902 0.63999 Beta virt. eigenvalues -- 0.65240 0.66028 0.66764 0.73774 0.82162 Beta virt. eigenvalues -- 0.85073 0.86995 0.86996 0.90397 0.91990 Beta virt. eigenvalues -- 0.96547 0.98853 1.02195 1.06553 1.11197 Beta virt. eigenvalues -- 1.12930 1.14445 1.21977 1.37391 1.43647 Beta virt. eigenvalues -- 1.67940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050109 0.540057 -0.048875 -0.020822 -0.034339 0.346730 2 C 0.540057 4.936174 0.471548 -0.058654 -0.020823 -0.036028 3 C -0.048875 0.471548 5.030087 0.471536 -0.048875 0.006355 4 C -0.020822 -0.058654 0.471536 4.936171 0.540069 0.000290 5 C -0.034339 -0.020823 -0.048875 0.540069 5.050105 0.002716 6 H 0.346730 -0.036028 0.006355 0.000290 0.002716 0.604756 7 H -0.036914 0.354135 -0.048343 0.004894 -0.000012 -0.008093 8 H 0.004559 -0.037696 0.353532 -0.037696 0.004559 -0.000183 9 H -0.000011 0.004894 -0.048344 0.354134 -0.036914 0.000007 10 H 0.002716 0.000290 0.006354 -0.036028 0.346731 -0.000068 11 B 0.458957 -0.033081 -0.041858 -0.033080 0.458953 -0.030882 12 H -0.027992 0.001436 0.000964 0.001436 -0.027993 -0.000940 7 8 9 10 11 12 1 C -0.036914 0.004559 -0.000011 0.002716 0.458957 -0.027992 2 C 0.354135 -0.037696 0.004894 0.000290 -0.033081 0.001436 3 C -0.048343 0.353532 -0.048344 0.006354 -0.041858 0.000964 4 C 0.004894 -0.037696 0.354134 -0.036028 -0.033080 0.001436 5 C -0.000012 0.004559 -0.036914 0.346731 0.458953 -0.027993 6 H -0.008093 -0.000183 0.000007 -0.000068 -0.030882 -0.000940 7 H 0.606277 -0.004528 -0.000132 0.000007 0.005167 -0.000124 8 H -0.004528 0.586817 -0.004528 -0.000183 0.000550 0.000005 9 H -0.000132 -0.004528 0.606280 -0.008092 0.005167 -0.000124 10 H 0.000007 -0.000183 -0.008092 0.604755 -0.030881 -0.000940 11 B 0.005167 0.000550 0.005167 -0.030881 3.623447 0.370264 12 H -0.000124 0.000005 -0.000124 -0.000940 0.370264 0.735148 Mulliken atomic charges: 1 1 C -0.234173 2 C -0.122252 3 C -0.104082 4 C -0.122249 5 C -0.234178 6 H 0.115338 7 H 0.127665 8 H 0.134795 9 H 0.127663 10 H 0.115338 11 B 0.247276 12 H -0.051140 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.118835 2 C 0.005413 3 C 0.030712 4 C 0.005414 5 C -0.118840 11 B 0.196136 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.309702 -0.020638 -0.013655 0.000406 -0.003431 0.001439 2 C -0.020638 -0.176671 0.007931 -0.001053 0.000406 0.000268 3 C -0.013655 0.007931 0.552386 0.007931 -0.013653 0.000075 4 C 0.000406 -0.001053 0.007931 -0.176652 -0.020637 -0.000077 5 C -0.003431 0.000406 -0.013653 -0.020637 0.309644 0.000070 6 H 0.001439 0.000268 0.000075 -0.000077 0.000070 -0.018171 7 H -0.000516 0.001955 -0.001201 0.000072 -0.000055 0.000221 8 H -0.000025 0.000159 0.001183 0.000159 -0.000025 0.000006 9 H -0.000055 0.000072 -0.001201 0.001955 -0.000515 -0.000001 10 H 0.000070 -0.000077 0.000075 0.000268 0.001440 0.000003 11 B 0.049223 -0.005493 -0.012044 -0.005493 0.049218 -0.000710 12 H -0.001235 0.000057 -0.000050 0.000057 -0.001235 0.000000 7 8 9 10 11 12 1 C -0.000516 -0.000025 -0.000055 0.000070 0.049223 -0.001235 2 C 0.001955 0.000159 0.000072 -0.000077 -0.005493 0.000057 3 C -0.001201 0.001183 -0.001201 0.000075 -0.012044 -0.000050 4 C 0.000072 0.000159 0.001955 0.000268 -0.005493 0.000057 5 C -0.000055 -0.000025 -0.000515 0.001440 0.049218 -0.001235 6 H 0.000221 0.000006 -0.000001 0.000003 -0.000710 0.000000 7 H 0.004816 0.000081 0.000000 -0.000001 0.000210 0.000004 8 H 0.000081 -0.026388 0.000081 0.000006 -0.000029 0.000000 9 H 0.000000 0.000081 0.004816 0.000221 0.000210 0.000004 10 H -0.000001 0.000006 0.000221 -0.018168 -0.000710 0.000000 11 B 0.000210 -0.000029 0.000210 -0.000710 0.199322 0.005517 12 H 0.000004 0.000000 0.000004 0.000000 0.005517 -0.019113 Mulliken atomic spin densities: 1 1 C 0.321285 2 C -0.193085 3 C 0.527777 4 C -0.193064 5 C 0.321227 6 H -0.016875 7 H 0.005587 8 H -0.024792 9 H 0.005586 10 H -0.016873 11 B 0.279220 12 H -0.015994 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 482.1535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -1.7670 Z= -0.0002 Tot= 1.7670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4885 YY= -35.7199 ZZ= -37.8547 XY= -0.0001 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8658 YY= -0.3655 ZZ= -2.5003 XY= -0.0001 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -22.0789 ZZZ= -0.0003 XYY= -0.0002 XXY= -2.5949 XXZ= -0.0009 XZZ= -0.0001 YZZ= -1.0139 YYZ= -0.0012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2577 YYYY= -336.0885 ZZZZ= -39.7465 XXXY= -0.0002 XXXZ= 0.0001 YYYX= -0.0012 YYYZ= -0.0034 ZZZX= 0.0000 ZZZY= -0.0007 XXYY= -101.0328 XXZZ= -66.2903 YYZZ= -62.2084 XXYZ= -0.0007 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.873123909438D+02 E-N=-1.315833088468D+03 KE= 3.259568029352D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.03534 39.73047 14.17682 13.25266 2 C(13) -0.03353 -37.69955 -13.45214 -12.57522 3 C(13) 0.07390 83.07596 29.64357 27.71116 4 C(13) -0.03353 -37.69612 -13.45091 -12.57407 5 C(13) 0.03533 39.72198 14.17379 13.24983 6 H(1) -0.00514 -22.96956 -8.19611 -7.66182 7 H(1) 0.00187 8.36930 2.98638 2.79170 8 H(1) -0.00813 -36.35184 -12.97124 -12.12567 9 H(1) 0.00187 8.36809 2.98594 2.79129 10 H(1) -0.00514 -22.96579 -8.19476 -7.66056 11 B(11) 0.01779 25.52391 9.10757 8.51386 12 H(1) -0.00391 -17.49568 -6.24289 -5.83593 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.142462 -0.155982 0.298444 2 Atom 0.056835 0.064696 -0.121531 3 Atom -0.253978 -0.234982 0.488960 4 Atom 0.056828 0.064688 -0.121516 5 Atom -0.142435 -0.155956 0.298391 6 Atom 0.022028 -0.017206 -0.004822 7 Atom 0.004078 0.001509 -0.005587 8 Atom -0.033878 0.039102 -0.005225 9 Atom 0.004080 0.001507 -0.005586 10 Atom 0.022026 -0.017205 -0.004821 11 Atom -0.057215 -0.066264 0.123480 12 Atom -0.012764 0.017470 -0.004706 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002955 -0.000011 0.000043 2 Atom -0.004958 0.000004 0.000004 3 Atom 0.000001 0.000002 0.000000 4 Atom 0.004957 -0.000003 0.000004 5 Atom 0.002955 0.000010 0.000041 6 Atom -0.014778 0.000004 -0.000001 7 Atom -0.004641 0.000000 0.000000 8 Atom 0.000001 0.000000 0.000000 9 Atom 0.004640 0.000000 0.000000 10 Atom 0.014775 -0.000003 -0.000001 11 Atom 0.000001 0.000000 -0.000046 12 Atom 0.000001 0.000000 0.000007 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1566 -21.014 -7.498 -7.010 0.2046 0.9788 -0.0001 1 C(13) Bbb -0.1418 -19.034 -6.792 -6.349 0.9788 -0.2046 0.0000 Bcc 0.2984 40.048 14.290 13.359 0.0000 0.0001 1.0000 Baa -0.1215 -16.308 -5.819 -5.440 0.0000 0.0000 1.0000 2 C(13) Bbb 0.0544 7.305 2.607 2.437 0.9003 0.4352 0.0000 Bcc 0.0671 9.003 3.213 3.003 -0.4352 0.9003 0.0000 Baa -0.2540 -34.081 -12.161 -11.368 1.0000 0.0000 0.0000 3 C(13) Bbb -0.2350 -31.532 -11.252 -10.518 0.0000 1.0000 0.0000 Bcc 0.4890 65.614 23.413 21.886 0.0000 0.0000 1.0000 Baa -0.1215 -16.306 -5.819 -5.439 0.0000 0.0000 1.0000 4 C(13) Bbb 0.0544 7.304 2.606 2.436 0.9004 -0.4352 0.0000 Bcc 0.0671 9.002 3.212 3.003 0.4352 0.9004 0.0000 Baa -0.1566 -21.011 -7.497 -7.008 -0.2046 0.9789 -0.0001 5 C(13) Bbb -0.1418 -19.031 -6.791 -6.348 0.9789 0.2046 0.0000 Bcc 0.2984 40.041 14.288 13.356 0.0000 0.0001 1.0000 Baa -0.0222 -11.818 -4.217 -3.942 0.3172 0.9483 0.0000 6 H(1) Bbb -0.0048 -2.573 -0.918 -0.858 -0.0001 0.0001 1.0000 Bcc 0.0270 14.391 5.135 4.800 0.9483 -0.3172 0.0001 Baa -0.0056 -2.981 -1.064 -0.994 0.0001 0.0001 1.0000 7 H(1) Bbb -0.0020 -1.079 -0.385 -0.360 0.6055 0.7959 -0.0001 Bcc 0.0076 4.060 1.449 1.354 0.7959 -0.6055 0.0000 Baa -0.0339 -18.075 -6.450 -6.029 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.0000 0.0000 1.0000 Bcc 0.0391 20.863 7.444 6.959 0.0000 1.0000 0.0000 Baa -0.0056 -2.981 -1.064 -0.994 -0.0001 0.0001 1.0000 9 H(1) Bbb -0.0020 -1.079 -0.385 -0.360 -0.6053 0.7960 -0.0001 Bcc 0.0076 4.059 1.449 1.354 0.7960 0.6053 0.0000 Baa -0.0221 -11.816 -4.216 -3.942 -0.3172 0.9484 0.0000 10 H(1) Bbb -0.0048 -2.572 -0.918 -0.858 0.0001 0.0001 1.0000 Bcc 0.0270 14.389 5.134 4.800 0.9484 0.3172 -0.0001 Baa -0.0663 -11.345 -4.048 -3.784 -0.0001 1.0000 0.0002 11 B(11) Bbb -0.0572 -9.796 -3.495 -3.268 1.0000 0.0001 0.0000 Bcc 0.1235 21.142 7.544 7.052 0.0000 -0.0002 1.0000 Baa -0.0128 -6.810 -2.430 -2.272 1.0000 0.0000 0.0000 12 H(1) Bbb -0.0047 -2.511 -0.896 -0.837 0.0000 -0.0003 1.0000 Bcc 0.0175 9.321 3.326 3.109 0.0000 1.0000 0.0003 --------------------------------------------------------------------------------- 1\1\GINC-CX1-7-36-2\FOpt\UB3LYP\6-31G\C5H6B1(2)\SCAN-USER-1\19-Nov-201 2\0\\# opt b3lyp/6-31g geom=connectivity\\Boratabenzene OPT ahl10 6-31 G\\0,2\C,-0.651324952,-1.3607998943,0.0001672522\C,0.7296456123,-1.298 2456683,0.0005467052\C,1.4099206591,-0.0477697569,-0.0000658996\C,0.72 97050617,1.2027643053,-0.001064668\C,-0.6512484037,1.2653997493,-0.001 5193303\H,-1.1191588468,-2.3447218164,0.0006057807\H,1.3347600524,-2.2 028196894,0.0012578187\H,2.4972292433,-0.047783722,0.0002443721\H,1.33 48969796,2.1072872237,-0.0015096573\H,-1.1190400291,2.2493410975,-0.00 23443684\B,-1.4772279118,-0.0476828884,-0.0008386431\H,-2.6723774549,- 0.04764438,-0.0009447522\\Version=EM64L-G09RevC.01\State=2-A\HF=-218.9 006265\S2=0.776036\S2-1=0.\S2A=0.750399\RMSD=6.992e-09\RMSF=2.880e-05\ Dipole=0.6951857,-0.0000391,0.0001117\Quadrupole=-0.2717658,2.1306735, -1.8589077,0.0001058,0.0007922,-0.0025552\PG=C01 [X(C5H6B1)]\\@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 53.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 12:39:02 2012.