Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/boratabenzene/Gau-1647.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/boratabenzene/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %chk=boratabenzene_Opt.chk ----------------------------------------- # opt b3lyp/6-311g(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=4,6=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Boratabenzene- Optimisation --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.22183 -0.67896 0.00002 C -0.00014 -1.37698 -0.00004 C 1.22166 -0.67923 0.00005 C 1.27725 0.72219 0. C -1.2771 0.72244 0.00002 H -2.14355 -1.26664 0.00002 H -0.00028 -2.46541 -0.0001 H 2.14328 -1.26707 0.00003 H 2.27439 1.17256 -0.00002 H 0.00026 2.74757 -0.00006 H -2.27411 1.17311 0.00002 B 0.00019 1.52982 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 estimate D2E/DX2 ! ! R2 R(1,5) 1.4025 estimate D2E/DX2 ! ! R3 R(1,6) 1.0931 estimate D2E/DX2 ! ! R4 R(2,3) 1.407 estimate D2E/DX2 ! ! R5 R(2,7) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4025 estimate D2E/DX2 ! ! R7 R(3,8) 1.0931 estimate D2E/DX2 ! ! R8 R(4,9) 1.0941 estimate D2E/DX2 ! ! R9 R(4,12) 1.511 estimate D2E/DX2 ! ! R10 R(5,11) 1.0941 estimate D2E/DX2 ! ! R11 R(5,12) 1.5111 estimate D2E/DX2 ! ! R12 R(10,12) 1.2178 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.0001 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.7368 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.2632 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5287 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.7344 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.7369 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.0013 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.7391 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.2597 estimate D2E/DX2 ! ! A10 A(3,4,9) 116.5783 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.0383 estimate D2E/DX2 ! ! A12 A(9,4,12) 123.3834 estimate D2E/DX2 ! ! A13 A(1,5,11) 116.5826 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0387 estimate D2E/DX2 ! ! A15 A(11,5,12) 123.3788 estimate D2E/DX2 ! ! A16 A(4,12,5) 115.393 estimate D2E/DX2 ! ! A17 A(4,12,10) 122.3065 estimate D2E/DX2 ! ! A18 A(5,12,10) 122.3004 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0071 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9966 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9953 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0011 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9974 estimate D2E/DX2 ! ! D6 D(2,1,5,12) -0.0009 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0002 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9985 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0092 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.998 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9945 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0017 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9939 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0049 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0013 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 179.9975 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0012 estimate D2E/DX2 ! ! D18 D(3,4,12,10) 179.9999 estimate D2E/DX2 ! ! D19 D(9,4,12,5) 179.9999 estimate D2E/DX2 ! ! D20 D(9,4,12,10) -0.0014 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0031 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.9982 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9988 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0001 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 -1.221834 -0.678960 0.000017 2 6 0 -0.000142 -1.376978 -0.000043 3 6 0 1.221663 -0.679233 0.000045 4 6 0 1.277253 0.722191 0.000004 5 6 0 -1.277102 0.722441 0.000018 6 1 0 -2.143546 -1.266644 0.000024 7 1 0 -0.000279 -2.465409 -0.000098 8 1 0 2.143276 -1.267072 0.000027 9 1 0 2.274394 1.172559 -0.000024 10 1 0 0.000264 2.747573 -0.000061 11 1 0 -2.274106 1.173111 0.000022 12 5 0 0.000193 1.529823 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407040 0.000000 3 C 2.443497 1.407002 0.000000 4 C 2.865076 2.457285 1.402526 0.000000 5 C 1.402490 2.457272 2.865051 2.554355 0.000000 6 H 1.093126 2.146242 3.416092 3.956934 2.169605 7 H 2.164162 1.088431 2.164155 3.434077 3.434045 8 H 3.416115 2.146234 1.093126 2.169600 3.956911 9 H 3.956227 3.416673 2.130112 1.094130 3.579906 10 H 3.637946 4.124551 3.637969 2.394342 2.394332 11 H 2.130128 3.416704 3.956208 3.579871 1.094130 12 B 2.524296 2.906801 2.524266 1.511010 1.511075 6 7 8 9 10 6 H 0.000000 7 H 2.455734 0.000000 8 H 4.286822 2.455777 0.000000 9 H 5.046574 4.290565 2.443152 0.000000 10 H 4.550809 5.212982 4.550810 2.766286 0.000000 11 H 2.443246 4.290585 5.046559 4.548500 2.766169 12 B 3.523612 3.995232 3.523553 2.302092 1.217750 11 12 11 H 0.000000 12 B 2.302103 0.000000 Stoichiometry C5H6B(1-) 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 1.221835 -0.678958 -0.000017 2 6 0 0.000144 -1.376978 0.000043 3 6 0 -1.221662 -0.679235 -0.000045 4 6 0 -1.277254 0.722189 -0.000004 5 6 0 1.277101 0.722443 -0.000018 6 1 0 2.143548 -1.266641 -0.000024 7 1 0 0.000283 -2.465409 0.000098 8 1 0 -2.143274 -1.267075 -0.000027 9 1 0 -2.274396 1.172556 0.000024 10 1 0 -0.000268 2.747573 0.000061 11 1 0 2.274104 1.173115 -0.000022 12 5 0 -0.000195 1.529823 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5038539 5.3389917 2.7100847 Standard basis: 6-311G(d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 240 primitive gaussians, 150 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3164408270 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.73D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 9.89D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=56311492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.080590750 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.97701 -9.97700 -9.96786 -9.94005 -9.94005 Alpha occ. eigenvalues -- -6.47479 -0.61762 -0.53199 -0.47399 -0.37970 Alpha occ. eigenvalues -- -0.33526 -0.30294 -0.22223 -0.21738 -0.20667 Alpha occ. eigenvalues -- -0.18303 -0.14649 -0.10685 -0.09912 -0.04976 Alpha occ. eigenvalues -- -0.00590 Alpha virt. eigenvalues -- 0.19409 0.20044 0.21031 0.22856 0.24382 Alpha virt. eigenvalues -- 0.26520 0.27580 0.30459 0.33984 0.36478 Alpha virt. eigenvalues -- 0.38330 0.46300 0.46420 0.47405 0.50914 Alpha virt. eigenvalues -- 0.51004 0.51126 0.54985 0.60220 0.60395 Alpha virt. eigenvalues -- 0.60572 0.61379 0.63701 0.63809 0.70224 Alpha virt. eigenvalues -- 0.70273 0.71348 0.71387 0.77371 0.78059 Alpha virt. eigenvalues -- 0.78501 0.78595 0.81718 0.85637 0.89469 Alpha virt. eigenvalues -- 0.90754 0.91285 0.91456 0.93572 0.98501 Alpha virt. eigenvalues -- 1.00590 1.01622 1.03476 1.08990 1.10158 Alpha virt. eigenvalues -- 1.16954 1.21243 1.21990 1.27665 1.29687 Alpha virt. eigenvalues -- 1.33232 1.35606 1.44321 1.50822 1.60327 Alpha virt. eigenvalues -- 1.63424 1.64348 1.67091 1.67094 1.73809 Alpha virt. eigenvalues -- 1.76497 1.79254 1.83526 1.85194 1.86624 Alpha virt. eigenvalues -- 1.89200 1.93009 1.93911 1.94310 1.96465 Alpha virt. eigenvalues -- 1.97171 2.02691 2.04667 2.04788 2.07857 Alpha virt. eigenvalues -- 2.14705 2.15126 2.16784 2.21103 2.25379 Alpha virt. eigenvalues -- 2.28280 2.34367 2.45227 2.46373 2.46774 Alpha virt. eigenvalues -- 2.47339 2.49707 2.62624 2.65938 2.70630 Alpha virt. eigenvalues -- 2.71627 2.74616 2.79376 2.80356 2.80969 Alpha virt. eigenvalues -- 2.82239 2.84790 2.88129 2.89860 2.90825 Alpha virt. eigenvalues -- 2.98514 3.00287 3.03889 3.04250 3.09653 Alpha virt. eigenvalues -- 3.19614 3.35563 3.51369 3.61729 3.66167 Alpha virt. eigenvalues -- 3.66940 3.84190 4.02479 4.15833 4.19108 Alpha virt. eigenvalues -- 4.28169 4.76561 14.94149 23.81639 24.09925 Alpha virt. eigenvalues -- 24.19851 24.25655 24.31578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887003 0.535118 -0.073682 -0.032634 0.530386 0.390006 2 C 0.535118 5.010657 0.535149 -0.059949 -0.059952 -0.067475 3 C -0.073682 0.535149 4.887006 0.530357 -0.032636 0.009769 4 C -0.032634 -0.059949 0.530357 5.025131 -0.013574 -0.000303 5 C 0.530386 -0.059952 -0.032636 -0.013574 5.025131 -0.052565 6 H 0.390006 -0.067475 0.009769 -0.000303 -0.052565 0.734501 7 H -0.053564 0.401819 -0.053562 0.007987 0.007987 -0.012128 8 H 0.009769 -0.067472 0.390005 -0.052565 -0.000303 -0.000786 9 H 0.000357 0.011682 -0.056596 0.376145 0.007567 0.000189 10 H 0.008282 0.000751 0.008282 -0.060167 -0.060171 -0.000733 11 H -0.056593 0.011683 0.000357 0.007566 0.376144 -0.019697 12 B -0.051144 -0.068669 -0.051147 0.554429 0.554397 0.012086 7 8 9 10 11 12 1 C -0.053564 0.009769 0.000357 0.008282 -0.056593 -0.051144 2 C 0.401819 -0.067472 0.011682 0.000751 0.011683 -0.068669 3 C -0.053562 0.390005 -0.056596 0.008282 0.000357 -0.051147 4 C 0.007987 -0.052565 0.376145 -0.060167 0.007566 0.554429 5 C 0.007987 -0.000303 0.007567 -0.060171 0.376144 0.554397 6 H -0.012128 -0.000786 0.000189 -0.000733 -0.019697 0.012086 7 H 0.708146 -0.012130 -0.000800 0.000091 -0.000800 0.000405 8 H -0.012130 0.734498 -0.019697 -0.000733 0.000189 0.012086 9 H -0.000800 -0.019697 0.755348 -0.007473 -0.000739 -0.064001 10 H 0.000091 -0.000733 -0.007473 1.002969 -0.007470 0.363929 11 H -0.000800 0.000189 -0.000739 -0.007470 0.755339 -0.064002 12 B 0.000405 0.012086 -0.064001 0.363929 -0.064002 3.636152 Mulliken charges: 1 1 C -0.093303 2 C -0.183343 3 C -0.093302 4 C -0.282423 5 C -0.282413 6 H 0.007136 7 H 0.006549 8 H 0.007138 9 H -0.001983 10 H -0.247557 11 H -0.001976 12 B 0.165478 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086167 2 C -0.176794 3 C -0.086164 4 C -0.284406 5 C -0.284390 12 B -0.082079 Electronic spatial extent (au): = 502.2004 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -3.0172 Z= 0.0000 Tot= 3.0172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6613 YY= -51.3161 ZZ= -44.0354 XY= 0.0009 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0096 YY= -4.6451 ZZ= 2.6355 XY= 0.0009 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -32.5056 ZZZ= 0.0000 XYY= 0.0030 XXY= -5.3665 XXZ= 0.0001 XZZ= 0.0005 YZZ= -3.5005 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3343 YYYY= -455.9909 ZZZZ= -56.5428 XXXY= 0.0031 XXXZ= -0.0004 YYYX= 0.0088 YYYZ= -0.0022 ZZZX= -0.0001 ZZZY= -0.0003 XXYY= -128.6055 XXZZ= -75.9666 YYZZ= -79.9285 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 0.0009 N-N= 1.883164408270D+02 E-N=-8.929121222404D+02 KE= 2.180483097755D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003667159 0.003793196 -0.000005891 2 6 -0.000014509 0.003696299 0.000010684 3 6 -0.003649664 0.003817023 -0.000013309 4 6 -0.000142798 -0.004339634 0.000001750 5 6 0.000164927 -0.004308052 -0.000000378 6 1 -0.000521094 -0.000496190 -0.000000868 7 1 0.000001576 -0.000589734 0.000002131 8 1 0.000518804 -0.000499526 0.000000910 9 1 0.000369346 -0.000454056 0.000002065 10 1 0.000002755 -0.000229025 -0.000000439 11 1 -0.000371950 -0.000458961 0.000001009 12 5 -0.000024552 0.000068659 0.000002336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339634 RMS 0.001739749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004857189 RMS 0.001182076 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 --- 0.01149 0.01354 0.01523 0.01605 0.01870 Eigenvalues --- 0.01996 0.02012 0.02027 0.02032 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23414 0.30381 Eigenvalues --- 0.30866 0.34340 0.34340 0.34454 0.34454 Eigenvalues --- 0.34995 0.41921 0.42675 0.44648 0.45206 RFO step: Lambda=-1.78807619D-04 EMin= 1.14917461D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00425423 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65892 -0.00336 0.00000 -0.00793 -0.00793 2.65099 R2 2.65032 -0.00484 0.00000 -0.01073 -0.01073 2.63960 R3 2.06571 0.00071 0.00000 0.00205 0.00205 2.06776 R4 2.65885 -0.00335 0.00000 -0.00790 -0.00790 2.65095 R5 2.05684 0.00059 0.00000 0.00168 0.00168 2.05852 R6 2.65039 -0.00486 0.00000 -0.01076 -0.01076 2.63963 R7 2.06571 0.00071 0.00000 0.00205 0.00205 2.06776 R8 2.06761 0.00015 0.00000 0.00044 0.00044 2.06804 R9 2.85540 0.00002 0.00000 0.00057 0.00057 2.85596 R10 2.06761 0.00015 0.00000 0.00044 0.00044 2.06804 R11 2.85552 -0.00001 0.00000 0.00049 0.00049 2.85601 R12 2.30121 -0.00023 0.00000 -0.00098 -0.00098 2.30024 A1 2.12930 0.00061 0.00000 0.00200 0.00200 2.13130 A2 2.05489 -0.00045 0.00000 -0.00189 -0.00189 2.05300 A3 2.09899 -0.00016 0.00000 -0.00011 -0.00011 2.09888 A4 2.10362 0.00048 0.00000 0.00064 0.00064 2.10426 A5 2.08976 -0.00024 0.00000 -0.00031 -0.00031 2.08945 A6 2.08980 -0.00024 0.00000 -0.00033 -0.00033 2.08947 A7 2.12932 0.00061 0.00000 0.00199 0.00199 2.13131 A8 2.05493 -0.00045 0.00000 -0.00191 -0.00191 2.05302 A9 2.09893 -0.00016 0.00000 -0.00008 -0.00008 2.09885 A10 2.03468 -0.00034 0.00000 -0.00289 -0.00289 2.03179 A11 2.09506 -0.00050 0.00000 -0.00152 -0.00153 2.09354 A12 2.15345 0.00083 0.00000 0.00441 0.00442 2.15786 A13 2.03475 -0.00034 0.00000 -0.00293 -0.00293 2.03182 A14 2.09507 -0.00050 0.00000 -0.00152 -0.00153 2.09354 A15 2.15337 0.00084 0.00000 0.00445 0.00445 2.15782 A16 2.01399 -0.00070 0.00000 -0.00158 -0.00158 2.01241 A17 2.13465 0.00035 0.00000 0.00077 0.00077 2.13542 A18 2.13455 0.00036 0.00000 0.00081 0.00081 2.13536 D1 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00005 D2 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14157 D3 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14156 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.14155 0.00000 0.00000 0.00008 0.00008 -3.14156 D6 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D9 -0.00016 0.00000 0.00000 0.00023 0.00023 0.00007 D10 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 3.14150 0.00000 0.00000 0.00013 0.00013 -3.14155 D12 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D13 -3.14149 0.00000 0.00000 -0.00016 -0.00016 3.14154 D14 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14157 D17 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00004 D21 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00004 D22 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D23 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D24 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.004857 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.013668 0.001800 NO RMS Displacement 0.004257 0.001200 NO Predicted change in Energy=-8.945376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218414 -0.675249 -0.000016 2 6 0 -0.000145 -1.370799 0.000007 3 6 0 1.218258 -0.675522 -0.000037 4 6 0 1.276854 0.720082 -0.000023 5 6 0 -1.276695 0.720349 -0.000019 6 1 0 -2.139738 -1.265553 -0.000008 7 1 0 -0.000275 -2.460121 0.000030 8 1 0 2.139466 -1.266006 -0.000033 9 1 0 2.276536 1.165348 -0.000006 10 1 0 0.000269 2.746115 0.000010 11 1 0 -2.276260 1.165878 -0.000008 12 5 0 0.000177 1.528882 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402843 0.000000 3 C 2.436672 1.402824 0.000000 4 C 2.858901 2.450002 1.396834 0.000000 5 C 1.396814 2.449996 2.858889 2.553549 0.000000 6 H 1.094210 2.142180 3.409439 3.951690 2.165329 7 H 2.160933 1.089322 2.160930 3.427062 3.427045 8 H 3.409450 2.142176 1.094210 2.165328 3.951678 9 H 3.949997 3.408126 2.123383 1.094361 3.580988 10 H 3.631931 4.116914 3.631955 2.394677 2.394654 11 H 2.123391 3.408142 3.949988 3.580971 1.094361 12 B 2.518563 2.899681 2.518555 1.511311 1.511333 6 7 8 9 10 6 H 0.000000 7 H 2.450367 0.000000 8 H 4.279204 2.450388 0.000000 9 H 5.041107 4.281110 2.435215 0.000000 10 H 4.546769 5.206236 4.546787 2.771319 0.000000 11 H 2.435261 4.281119 5.041100 4.552796 2.771233 12 B 3.519674 3.989003 3.519653 2.305204 1.217233 11 12 11 H 0.000000 12 B 2.305197 0.000000 Stoichiometry C5H6B(1-) 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 1.218350 -0.676422 0.000004 2 6 0 0.000013 -1.371853 -0.000019 3 6 0 -1.218322 -0.676459 0.000025 4 6 0 -1.276784 0.719151 0.000010 5 6 0 1.276765 0.719171 0.000007 6 1 0 2.139617 -1.266814 -0.000005 7 1 0 0.000038 -2.461176 -0.000042 8 1 0 -2.139588 -1.266854 0.000021 9 1 0 -2.276423 1.164514 -0.000006 10 1 0 -0.000003 2.745060 -0.000023 11 1 0 2.276373 1.164604 -0.000005 12 5 0 -0.000029 1.527827 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5343698 5.3524336 2.7209407 Standard basis: 6-311G(d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 240 primitive gaussians, 150 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6842948912 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 6.59D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "boratabenzene_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=56311492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.080678606 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242559 0.000326522 0.000002806 2 6 -0.000008612 -0.000568923 -0.000004725 3 6 -0.000233474 0.000340772 0.000005265 4 6 0.000278563 -0.000041760 0.000000964 5 6 -0.000271357 -0.000026985 0.000001754 6 1 -0.000166005 -0.000172616 0.000000016 7 1 0.000000837 -0.000096322 -0.000000825 8 1 0.000165043 -0.000174217 -0.000000398 9 1 0.000035315 0.000016292 -0.000001306 10 1 0.000002062 -0.000036130 0.000000949 11 1 -0.000036722 0.000013568 -0.000000828 12 5 -0.000008208 0.000419800 -0.000003672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568923 RMS 0.000176265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285916 RMS 0.000109938 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.79D-05 DEPred=-8.95D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3624D-02 Trust test= 9.82D-01 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.01355 0.01521 0.01602 0.01871 Eigenvalues --- 0.01996 0.02012 0.02027 0.02032 0.15868 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.21637 0.22000 0.22019 0.23406 0.29919 Eigenvalues --- 0.30864 0.34003 0.34340 0.34345 0.34454 Eigenvalues --- 0.34963 0.41915 0.43485 0.44647 0.47701 RFO step: Lambda=-2.09783673D-06 EMin= 1.14917500D-02 Quartic linear search produced a step of -0.02090. Iteration 1 RMS(Cart)= 0.00045259 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65099 0.00018 0.00017 0.00015 0.00031 2.65130 R2 2.63960 0.00018 0.00022 0.00004 0.00026 2.63986 R3 2.06776 0.00023 -0.00004 0.00073 0.00069 2.06844 R4 2.65095 0.00019 0.00017 0.00017 0.00033 2.65128 R5 2.05852 0.00010 -0.00004 0.00032 0.00029 2.05881 R6 2.63963 0.00017 0.00022 0.00002 0.00024 2.63988 R7 2.06776 0.00023 -0.00004 0.00073 0.00069 2.06844 R8 2.06804 0.00004 -0.00001 0.00013 0.00012 2.06816 R9 2.85596 0.00029 -0.00001 0.00091 0.00090 2.85686 R10 2.06804 0.00004 -0.00001 0.00013 0.00012 2.06816 R11 2.85601 0.00028 -0.00001 0.00088 0.00087 2.85688 R12 2.30024 -0.00004 0.00002 -0.00018 -0.00016 2.30007 A1 2.13130 0.00019 -0.00004 0.00092 0.00088 2.13218 A2 2.05300 -0.00015 0.00004 -0.00084 -0.00080 2.05220 A3 2.09888 -0.00004 0.00000 -0.00008 -0.00008 2.09880 A4 2.10426 -0.00026 -0.00001 -0.00112 -0.00113 2.10314 A5 2.08945 0.00013 0.00001 0.00056 0.00057 2.09002 A6 2.08947 0.00013 0.00001 0.00055 0.00056 2.09003 A7 2.13131 0.00019 -0.00004 0.00092 0.00088 2.13219 A8 2.05302 -0.00015 0.00004 -0.00085 -0.00081 2.05221 A9 2.09885 -0.00004 0.00000 -0.00006 -0.00006 2.09879 A10 2.03179 0.00001 0.00006 -0.00007 -0.00001 2.03178 A11 2.09354 -0.00001 0.00003 -0.00010 -0.00007 2.09347 A12 2.15786 0.00000 -0.00009 0.00017 0.00008 2.15794 A13 2.03182 0.00000 0.00006 -0.00009 -0.00003 2.03180 A14 2.09354 -0.00001 0.00003 -0.00010 -0.00007 2.09347 A15 2.15782 0.00001 -0.00009 0.00019 0.00010 2.15791 A16 2.01241 -0.00010 0.00003 -0.00052 -0.00049 2.01192 A17 2.13542 0.00005 -0.00002 0.00025 0.00023 2.13565 A18 2.13536 0.00005 -0.00002 0.00028 0.00026 2.13562 D1 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D3 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D9 0.00007 0.00000 0.00000 -0.00009 -0.00010 -0.00003 D10 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D11 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D12 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D13 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14157 D14 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14157 0.00000 0.00000 -0.00004 -0.00005 3.14157 D17 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D19 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D20 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D21 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D24 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.088644D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.3968 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.0942 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.4028 -DE/DX = 0.0002 ! ! R5 R(2,7) 1.0893 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3968 -DE/DX = 0.0002 ! ! R7 R(3,8) 1.0942 -DE/DX = 0.0002 ! ! R8 R(4,9) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5113 -DE/DX = 0.0003 ! ! R10 R(5,11) 1.0944 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5113 -DE/DX = 0.0003 ! ! R12 R(10,12) 1.2172 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1148 -DE/DX = 0.0002 ! ! A2 A(2,1,6) 117.6284 -DE/DX = -0.0002 ! ! A3 A(5,1,6) 120.2569 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5655 -DE/DX = -0.0003 ! ! A5 A(1,2,7) 119.7166 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 119.7179 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.1153 -DE/DX = 0.0002 ! ! A8 A(2,3,8) 117.6295 -DE/DX = -0.0002 ! ! A9 A(4,3,8) 120.2552 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.4128 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.9508 -DE/DX = 0.0 ! ! A12 A(9,4,12) 123.6364 -DE/DX = 0.0 ! ! A13 A(1,5,11) 116.415 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.9513 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.6338 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.3024 -DE/DX = -0.0001 ! ! A17 A(4,12,10) 122.3507 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.3469 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -0.003 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0013 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0016 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 180.0017 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.0002 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0003 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -180.0016 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0039 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0022 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0008 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.0031 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -0.0015 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0015 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) -0.0016 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0006 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -179.9998 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0024 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) 0.0024 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -179.9997 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0003 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218414 -0.675249 -0.000016 2 6 0 -0.000145 -1.370799 0.000007 3 6 0 1.218258 -0.675522 -0.000037 4 6 0 1.276854 0.720082 -0.000023 5 6 0 -1.276695 0.720349 -0.000019 6 1 0 -2.139738 -1.265553 -0.000008 7 1 0 -0.000275 -2.460121 0.000030 8 1 0 2.139466 -1.266006 -0.000033 9 1 0 2.276536 1.165348 -0.000006 10 1 0 0.000269 2.746115 0.000010 11 1 0 -2.276260 1.165878 -0.000008 12 5 0 0.000177 1.528882 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402843 0.000000 3 C 2.436672 1.402824 0.000000 4 C 2.858901 2.450002 1.396834 0.000000 5 C 1.396814 2.449996 2.858889 2.553549 0.000000 6 H 1.094210 2.142180 3.409439 3.951690 2.165329 7 H 2.160933 1.089322 2.160930 3.427062 3.427045 8 H 3.409450 2.142176 1.094210 2.165328 3.951678 9 H 3.949997 3.408126 2.123383 1.094361 3.580988 10 H 3.631931 4.116914 3.631955 2.394677 2.394654 11 H 2.123391 3.408142 3.949988 3.580971 1.094361 12 B 2.518563 2.899681 2.518555 1.511311 1.511333 6 7 8 9 10 6 H 0.000000 7 H 2.450367 0.000000 8 H 4.279204 2.450388 0.000000 9 H 5.041107 4.281110 2.435215 0.000000 10 H 4.546769 5.206236 4.546787 2.771319 0.000000 11 H 2.435261 4.281119 5.041100 4.552796 2.771233 12 B 3.519674 3.989003 3.519653 2.305204 1.217233 11 12 11 H 0.000000 12 B 2.305197 0.000000 Stoichiometry C5H6B(1-) 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 1.218350 -0.676422 0.000004 2 6 0 0.000013 -1.371853 -0.000019 3 6 0 -1.218322 -0.676459 0.000025 4 6 0 -1.276784 0.719151 0.000010 5 6 0 1.276765 0.719171 0.000007 6 1 0 2.139617 -1.266814 -0.000005 7 1 0 0.000038 -2.461176 -0.000042 8 1 0 -2.139588 -1.266854 0.000021 9 1 0 -2.276423 1.164514 -0.000006 10 1 0 -0.000003 2.745060 -0.000023 11 1 0 2.276373 1.164604 -0.000005 12 5 0 -0.000029 1.527827 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5343698 5.3524336 2.7209407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.97584 -9.97584 -9.96656 -9.93925 -9.93924 Alpha occ. eigenvalues -- -6.47476 -0.61922 -0.53316 -0.47442 -0.37956 Alpha occ. eigenvalues -- -0.33502 -0.30311 -0.22180 -0.21776 -0.20699 Alpha occ. eigenvalues -- -0.18281 -0.14756 -0.10682 -0.09878 -0.05049 Alpha occ. eigenvalues -- -0.00564 Alpha virt. eigenvalues -- 0.19532 0.20020 0.21083 0.22846 0.24398 Alpha virt. eigenvalues -- 0.26561 0.27641 0.30470 0.34124 0.36436 Alpha virt. eigenvalues -- 0.38315 0.46497 0.46545 0.47467 0.51006 Alpha virt. eigenvalues -- 0.51043 0.51136 0.55076 0.60235 0.60353 Alpha virt. eigenvalues -- 0.60732 0.61475 0.63642 0.63914 0.70225 Alpha virt. eigenvalues -- 0.70273 0.71278 0.71438 0.77480 0.78169 Alpha virt. eigenvalues -- 0.78537 0.78671 0.81741 0.85710 0.89744 Alpha virt. eigenvalues -- 0.90756 0.91309 0.91625 0.93750 0.98908 Alpha virt. eigenvalues -- 1.00876 1.01575 1.03517 1.09000 1.10239 Alpha virt. eigenvalues -- 1.16967 1.21300 1.21996 1.27768 1.29872 Alpha virt. eigenvalues -- 1.33455 1.35542 1.44358 1.50714 1.60426 Alpha virt. eigenvalues -- 1.63396 1.64461 1.67214 1.67304 1.74020 Alpha virt. eigenvalues -- 1.76768 1.79582 1.83934 1.85174 1.86332 Alpha virt. eigenvalues -- 1.89477 1.92980 1.93864 1.94457 1.96406 Alpha virt. eigenvalues -- 1.97400 2.02904 2.04850 2.04923 2.08037 Alpha virt. eigenvalues -- 2.15085 2.15470 2.17009 2.21212 2.25529 Alpha virt. eigenvalues -- 2.28386 2.34433 2.45296 2.46649 2.47406 Alpha virt. eigenvalues -- 2.47452 2.49913 2.63023 2.66207 2.70658 Alpha virt. eigenvalues -- 2.71814 2.74715 2.79585 2.80486 2.81109 Alpha virt. eigenvalues -- 2.82348 2.84966 2.88167 2.90018 2.90910 Alpha virt. eigenvalues -- 2.98988 3.00442 3.04076 3.04671 3.09921 Alpha virt. eigenvalues -- 3.19953 3.36567 3.52321 3.62577 3.66792 Alpha virt. eigenvalues -- 3.67813 3.84366 4.02598 4.15630 4.19135 Alpha virt. eigenvalues -- 4.27960 4.76991 14.94249 23.81322 24.10164 Alpha virt. eigenvalues -- 24.20972 24.27265 24.33308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883957 0.536197 -0.074459 -0.032976 0.531390 0.390237 2 C 0.536197 5.011001 0.536211 -0.060624 -0.060626 -0.068068 3 C -0.074459 0.536211 4.883958 0.531377 -0.032975 0.009957 4 C -0.032976 -0.060624 0.531377 5.024305 -0.012965 -0.000316 5 C 0.531390 -0.060626 -0.032975 -0.012965 5.024301 -0.052972 6 H 0.390237 -0.068068 0.009957 -0.000316 -0.052972 0.737228 7 H -0.053841 0.402146 -0.053840 0.008136 0.008136 -0.012465 8 H 0.009957 -0.068066 0.390237 -0.052972 -0.000316 -0.000808 9 H 0.000370 0.011916 -0.056874 0.376376 0.007506 0.000195 10 H 0.008316 0.000796 0.008316 -0.060297 -0.060300 -0.000744 11 H -0.056873 0.011916 0.000370 0.007506 0.376376 -0.020298 12 B -0.051444 -0.069891 -0.051445 0.554589 0.554577 0.012293 7 8 9 10 11 12 1 C -0.053841 0.009957 0.000370 0.008316 -0.056873 -0.051444 2 C 0.402146 -0.068066 0.011916 0.000796 0.011916 -0.069891 3 C -0.053840 0.390237 -0.056874 0.008316 0.000370 -0.051445 4 C 0.008136 -0.052972 0.376376 -0.060297 0.007506 0.554589 5 C 0.008136 -0.000316 0.007506 -0.060300 0.376376 0.554577 6 H -0.012465 -0.000808 0.000195 -0.000744 -0.020298 0.012293 7 H 0.709880 -0.012466 -0.000819 0.000092 -0.000819 0.000400 8 H -0.012466 0.737226 -0.020298 -0.000744 0.000195 0.012293 9 H -0.000819 -0.020298 0.756221 -0.007413 -0.000732 -0.063886 10 H 0.000092 -0.000744 -0.007413 1.003016 -0.007412 0.364000 11 H -0.000819 0.000195 -0.000732 -0.007412 0.756218 -0.063887 12 B 0.000400 0.012293 -0.063886 0.364000 -0.063887 3.637798 Mulliken charges: 1 1 C -0.090831 2 C -0.182907 3 C -0.090831 4 C -0.282137 5 C -0.282131 6 H 0.005760 7 H 0.005460 8 H 0.005761 9 H -0.002563 10 H -0.247627 11 H -0.002561 12 B 0.164605 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085071 2 C -0.177447 3 C -0.085070 4 C -0.284700 5 C -0.284691 12 B -0.083021 Electronic spatial extent (au): = 500.7103 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -3.0149 Z= 0.0000 Tot= 3.0149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6711 YY= -51.3228 ZZ= -43.9918 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9908 YY= -4.6609 ZZ= 2.6701 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -32.4141 ZZZ= 0.0000 XYY= 0.0005 XXY= -5.3472 XXZ= -0.0001 XZZ= 0.0001 YZZ= -3.5134 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.7844 YYYY= -454.3527 ZZZZ= -56.4440 XXXY= 0.0007 XXXZ= 0.0007 YYYX= 0.0009 YYYZ= 0.0011 ZZZX= 0.0007 ZZZY= 0.0002 XXYY= -128.3886 XXZZ= -75.7966 YYZZ= -79.6100 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.886842948912D+02 E-N=-8.936868483955D+02 KE= 2.180903408413D+02 1\1\GINC-DYN1191-56\FOpt\RB3LYP\6-311G(d,p)\C5H6B1(1-)\YF1411\28-Jan-2 014\0\\# opt b3lyp/6-311g(d,p) geom=connectivity\\Boratabenzene- Optim isation\\-1,1\C,-1.2184141398,-0.6752494668,-0.0000159865\C,-0.0001448 497,-1.3707990995,0.0000065874\C,1.2182578836,-0.6755221107,-0.0000369 589\C,1.2768541403,0.7200819992,-0.0000227484\C,-1.2766950354,0.720348 6276,-0.0000189628\H,-2.1397381816,-1.2655532708,-0.0000076971\H,-0.00 0274714,-2.4601214225,0.000029639\H,2.1394659848,-1.2660062701,-0.0000 333874\H,2.2765360417,1.1653484666,-0.0000060993\H,0.0002693882,2.7461 14629,0.0000101171\H,-2.2762595268,1.1658780612,-0.0000076245\B,0.0001 770086,1.5288818568,0.0000071215\\Version=EM64M-G09RevD.01\State=1-A\H F=-219.0806786\RMSD=9.587e-09\RMSF=1.763e-04\Dipole=-0.0001408,-1.1861 687,0.0000156\Quadrupole=1.4800852,-3.4652631,1.985178,-0.0005913,0.00 00158,-0.0000335\PG=C01 [X(C5H6B1)]\\@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 10.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:03:21 2014.