Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ps3712\Desktop\Inorganic Experiment 2015\Boratabenzene Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- OPTIMISATION 2 -------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.27771 0.72056 C 0. 1.21942 -0.67705 C 0. 0. -1.3752 C 0. -1.21942 -0.67705 C 0. -1.27771 0.72056 H 0. 2.28261 1.16008 H 0. 2.14194 -1.27048 H 0. 0. -2.4667 H 0. -2.14194 -1.27048 H 0. -2.28261 1.16008 H 0. 0. 2.75139 B 0. 0. 1.53293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 estimate D2E/DX2 ! ! R2 R(1,6) 1.0968 estimate D2E/DX2 ! ! R3 R(1,12) 1.5141 estimate D2E/DX2 ! ! R4 R(2,3) 1.4051 estimate D2E/DX2 ! ! R5 R(2,7) 1.0969 estimate D2E/DX2 ! ! R6 R(3,4) 1.4051 estimate D2E/DX2 ! ! R7 R(3,8) 1.0915 estimate D2E/DX2 ! ! R8 R(4,5) 1.3988 estimate D2E/DX2 ! ! R9 R(4,9) 1.0969 estimate D2E/DX2 ! ! R10 R(5,10) 1.0968 estimate D2E/DX2 ! ! R11 R(5,12) 1.5141 estimate D2E/DX2 ! ! R12 R(11,12) 1.2185 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.0115 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0599 estimate D2E/DX2 ! ! A3 A(6,1,12) 123.9285 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1805 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.3636 estimate D2E/DX2 ! ! A6 A(3,2,7) 117.4559 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4155 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.7922 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.7922 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.1805 estimate D2E/DX2 ! ! A11 A(3,4,9) 117.4559 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.3636 estimate D2E/DX2 ! ! A13 A(4,5,10) 116.0115 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0599 estimate D2E/DX2 ! ! A15 A(10,5,12) 123.9285 estimate D2E/DX2 ! ! A16 A(1,12,5) 115.1036 estimate D2E/DX2 ! ! A17 A(1,12,11) 122.4482 estimate D2E/DX2 ! ! A18 A(5,12,11) 122.4482 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0 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 0.000000 1.277711 0.720564 2 6 0 0.000000 1.219420 -0.677053 3 6 0 0.000000 0.000000 -1.375203 4 6 0 0.000000 -1.219420 -0.677053 5 6 0 0.000000 -1.277711 0.720564 6 1 0 0.000000 2.282615 1.160082 7 1 0 0.000000 2.141937 -1.270479 8 1 0 0.000000 0.000000 -2.466697 9 1 0 0.000000 -2.141937 -1.270479 10 1 0 0.000000 -2.282615 1.160082 11 1 0 0.000000 0.000000 2.751388 12 5 0 0.000000 0.000000 1.532933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398833 0.000000 3 C 2.454544 1.405133 0.000000 4 C 2.861643 2.438840 1.405133 0.000000 5 C 2.555422 2.861643 2.454544 1.398833 0.000000 6 H 1.096817 2.122604 3.411451 3.954657 3.587352 7 H 2.170516 1.096901 2.144496 3.413338 3.957050 8 H 3.433829 2.165597 1.091494 2.165597 3.433829 9 H 3.957050 3.413338 2.144496 1.096901 2.170516 10 H 3.587352 3.954657 3.411451 2.122604 1.096817 11 H 2.399331 3.638846 4.126591 3.638846 2.399331 12 B 1.514097 2.524089 2.908136 2.524089 1.514097 6 7 8 9 10 6 H 0.000000 7 H 2.434628 0.000000 8 H 4.285307 2.453331 0.000000 9 H 5.048196 4.283875 2.453331 0.000000 10 H 4.565229 5.048196 4.285307 2.434628 0.000000 11 H 2.782550 4.556677 5.218085 4.556677 2.782550 12 B 2.312866 3.528033 3.999630 3.528033 2.312866 11 12 11 H 0.000000 12 B 1.218455 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277711 -0.720577 2 6 0 0.000000 1.219420 0.677041 3 6 0 0.000000 0.000000 1.375190 4 6 0 0.000000 -1.219420 0.677041 5 6 0 0.000000 -1.277711 -0.720577 6 1 0 0.000000 2.282615 -1.160095 7 1 0 0.000000 2.141937 1.270466 8 1 0 0.000000 0.000000 2.466684 9 1 0 0.000000 -2.141937 1.270466 10 1 0 0.000000 -2.282615 -1.160095 11 1 0 0.000000 0.000000 -2.751401 12 5 0 0.000000 0.000000 -1.532946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096162 5.3412266 2.7120574 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3722733893 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 14 cycles NFock= 14 Conv=0.76D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97443 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45220 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82591 0.83737 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98931 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13414 1.16334 1.18819 1.26628 1.28279 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00410 2.06991 Alpha virt. eigenvalues -- 2.07255 2.08976 2.11661 2.11758 2.15267 Alpha virt. eigenvalues -- 2.18612 2.20395 2.28187 2.36343 2.45628 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52049 2.53012 2.53653 Alpha virt. eigenvalues -- 2.58795 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73907 2.74837 2.77917 2.81021 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93105 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31688 3.41497 3.42256 3.50886 Alpha virt. eigenvalues -- 3.62022 3.66280 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61102 4.68163 4.95136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812627 0.574410 -0.037407 -0.031099 -0.011784 0.310661 2 C 0.574410 4.860420 0.528394 -0.039743 -0.031099 -0.043543 3 C -0.037407 0.528394 4.990295 0.528394 -0.037407 0.008781 4 C -0.031099 -0.039743 0.528394 4.860420 0.574410 0.000827 5 C -0.011784 -0.031099 -0.037407 0.574410 4.812627 0.003114 6 H 0.310661 -0.043543 0.008781 0.000827 0.003114 0.840724 7 H -0.052681 0.322496 -0.070278 0.007308 0.000212 -0.016107 8 H 0.006201 -0.054932 0.340042 -0.054932 0.006201 -0.000283 9 H 0.000212 0.007308 -0.070278 0.322496 -0.052681 0.000018 10 H 0.003114 0.000827 0.008781 -0.043543 0.310661 -0.000154 11 H -0.026246 0.001128 0.001589 0.001128 -0.026246 -0.002385 12 B 0.559738 -0.017378 -0.078133 -0.017378 0.559738 -0.060626 7 8 9 10 11 12 1 C -0.052681 0.006201 0.000212 0.003114 -0.026246 0.559738 2 C 0.322496 -0.054932 0.007308 0.000827 0.001128 -0.017378 3 C -0.070278 0.340042 -0.070278 0.008781 0.001589 -0.078133 4 C 0.007308 -0.054932 0.322496 -0.043543 0.001128 -0.017378 5 C 0.000212 0.006201 -0.052681 0.310661 -0.026246 0.559738 6 H -0.016107 -0.000283 0.000018 -0.000154 -0.002385 -0.060626 7 H 0.836432 -0.009970 -0.000271 0.000018 -0.000189 0.009123 8 H -0.009970 0.803725 -0.009970 -0.000283 0.000012 0.000675 9 H -0.000271 -0.009970 0.836432 -0.016107 -0.000189 0.009123 10 H 0.000018 -0.000283 -0.016107 0.840724 -0.002385 -0.060626 11 H -0.000189 0.000012 -0.000189 -0.002385 0.957633 0.320828 12 B 0.009123 0.000675 0.009123 -0.060626 0.320828 3.844676 Mulliken charges: 1 1 C -0.107746 2 C -0.108287 3 C -0.112772 4 C -0.108287 5 C -0.107746 6 H -0.041027 7 H -0.026093 8 H -0.026486 9 H -0.026093 10 H -0.041027 11 H -0.224676 12 B -0.069760 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148773 2 C -0.134380 3 C -0.139258 4 C -0.134380 5 C -0.148773 12 B -0.294436 Electronic spatial extent (au): = 498.8901 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8550 ZZ= -49.9595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4075 ZZ= -4.6970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3862 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6207 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6397 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7273 ZZZZ= -431.1259 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9377 XXZZ= -73.2484 YYZZ= -124.8743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883722733893D+02 E-N=-8.921762971568D+02 KE= 2.169336750932D+02 Symmetry A1 KE= 1.339790699486D+02 Symmetry A2 KE= 2.150425896446D+00 Symmetry B1 KE= 3.751897435461D+00 Symmetry B2 KE= 7.705228181264D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000010905 0.000002558 2 6 0.000000000 0.000015835 0.000007455 3 6 0.000000000 0.000000000 -0.000012751 4 6 0.000000000 -0.000015835 0.000007455 5 6 0.000000000 0.000010905 0.000002558 6 1 0.000000000 0.000000576 0.000001802 7 1 0.000000000 -0.000000286 -0.000000037 8 1 0.000000000 0.000000000 -0.000001855 9 1 0.000000000 0.000000286 -0.000000037 10 1 0.000000000 -0.000000576 0.000001802 11 1 0.000000000 0.000000000 -0.000004251 12 5 0.000000000 0.000000000 -0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015835 RMS 0.000005470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014294 RMS 0.000003583 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.01335 0.01513 0.01602 0.01898 Eigenvalues --- 0.02021 0.02043 0.02064 0.02071 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23366 0.30111 Eigenvalues --- 0.30575 0.34027 0.34027 0.34037 0.34037 Eigenvalues --- 0.34641 0.42353 0.42945 0.45041 0.45813 RFO step: Lambda= 0.00000000D+00 EMin= 1.10877761D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R2 2.07268 0.00000 0.00000 0.00000 0.00000 2.07269 R3 2.86123 -0.00001 0.00000 -0.00003 -0.00003 2.86120 R4 2.65532 0.00001 0.00000 0.00003 0.00003 2.65535 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.65532 0.00001 0.00000 0.00003 0.00003 2.65535 R7 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R8 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R9 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R10 2.07268 0.00000 0.00000 0.00000 0.00000 2.07269 R11 2.86123 -0.00001 0.00000 -0.00003 -0.00003 2.86120 R12 2.30255 0.00000 0.00000 -0.00002 -0.00002 2.30253 A1 2.02478 0.00000 0.00000 0.00000 0.00000 2.02479 A2 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A3 2.16296 0.00000 0.00000 -0.00001 -0.00001 2.16295 A4 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A5 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 A6 2.04999 0.00000 0.00000 0.00000 0.00000 2.05000 A7 2.10165 0.00000 0.00000 -0.00001 -0.00001 2.10164 A8 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A9 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A10 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A11 2.04999 0.00000 0.00000 0.00000 0.00000 2.05000 A12 2.10074 0.00000 0.00000 0.00001 0.00001 2.10075 A13 2.02478 0.00000 0.00000 0.00000 0.00000 2.02479 A14 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A15 2.16296 0.00000 0.00000 -0.00001 -0.00001 2.16295 A16 2.00894 0.00000 0.00000 0.00001 0.00001 2.00895 A17 2.13712 0.00000 0.00000 -0.00001 -0.00001 2.13712 A18 2.13712 0.00000 0.00000 -0.00001 -0.00001 2.13712 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000044 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-9.725763D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0115 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0599 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.9285 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1805 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3636 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.4559 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4155 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.7922 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.7922 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1805 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.4559 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.3636 -DE/DX = 0.0 ! ! A13 A(4,5,10) 116.0115 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0599 -DE/DX = 0.0 ! ! A15 A(10,5,12) 123.9285 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.1036 -DE/DX = 0.0 ! ! A17 A(1,12,11) 122.4482 -DE/DX = 0.0 ! ! A18 A(5,12,11) 122.4482 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277711 0.720564 2 6 0 0.000000 1.219420 -0.677053 3 6 0 0.000000 0.000000 -1.375203 4 6 0 0.000000 -1.219420 -0.677053 5 6 0 0.000000 -1.277711 0.720564 6 1 0 0.000000 2.282615 1.160082 7 1 0 0.000000 2.141937 -1.270479 8 1 0 0.000000 0.000000 -2.466697 9 1 0 0.000000 -2.141937 -1.270479 10 1 0 0.000000 -2.282615 1.160082 11 1 0 0.000000 0.000000 2.751388 12 5 0 0.000000 0.000000 1.532933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398833 0.000000 3 C 2.454544 1.405133 0.000000 4 C 2.861643 2.438840 1.405133 0.000000 5 C 2.555422 2.861643 2.454544 1.398833 0.000000 6 H 1.096817 2.122604 3.411451 3.954657 3.587352 7 H 2.170516 1.096901 2.144496 3.413338 3.957050 8 H 3.433829 2.165597 1.091494 2.165597 3.433829 9 H 3.957050 3.413338 2.144496 1.096901 2.170516 10 H 3.587352 3.954657 3.411451 2.122604 1.096817 11 H 2.399331 3.638846 4.126591 3.638846 2.399331 12 B 1.514097 2.524089 2.908136 2.524089 1.514097 6 7 8 9 10 6 H 0.000000 7 H 2.434628 0.000000 8 H 4.285307 2.453331 0.000000 9 H 5.048196 4.283875 2.453331 0.000000 10 H 4.565229 5.048196 4.285307 2.434628 0.000000 11 H 2.782550 4.556677 5.218085 4.556677 2.782550 12 B 2.312866 3.528033 3.999630 3.528033 2.312866 11 12 11 H 0.000000 12 B 1.218455 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277711 -0.720577 2 6 0 0.000000 1.219420 0.677041 3 6 0 0.000000 0.000000 1.375190 4 6 0 0.000000 -1.219420 0.677041 5 6 0 0.000000 -1.277711 -0.720577 6 1 0 0.000000 2.282615 -1.160095 7 1 0 0.000000 2.141937 1.270466 8 1 0 0.000000 0.000000 2.466684 9 1 0 0.000000 -2.141937 1.270466 10 1 0 0.000000 -2.282615 -1.160095 11 1 0 0.000000 0.000000 -2.751401 12 5 0 0.000000 0.000000 -1.532946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096162 5.3412266 2.7120574 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|PS371 2|10-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||OPTIMISATION 2||-1,1|C,0.,1.27771099,0 .72056446|C,0.,1.21942007,-0.67705346|C,0.,0.,-1.37520278|C,0.,-1.2194 2007,-0.67705346|C,0.,-1.27771099,0.72056446|H,0.,2.2826146,1.16008207 |H,0.,2.14193725,-1.27047873|H,0.,0.,-2.46669678|H,0.,-2.14193725,-1.2 7047873|H,0.,-2.2826146,1.16008207|H,0.,0.,2.75138822|B,0.,0.,1.532933 22||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.020523|RMSD=7.557e-010 |RMSF=5.470e-006|Dipole=0.,0.,-1.1195215|Quadrupole=2.4456403,1.046458 ,-3.4920983,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 20:18:44 2015.