Entering Link 1 = C:\G09W\l1.exe PID= 3084. 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. 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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 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: EM64W-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Boratabenzene\Borata_ALF_I.chk --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Boratabenzene ------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 2.64106 -0.54098 0. C 3.3386 0.66677 0. C 2.64095 1.87528 -0.0012 C 1.24612 1.8752 -0.00168 C 0.54852 0.66699 -0.00068 H 0.69614 -1.4933 0.00045 H 3.19057 -1.4935 0.00132 H 4.43828 0.66685 0.00063 H 3.19115 2.82742 -0.00126 H 0.696 2.82748 -0.00263 H -0.55108 0.66718 -0.00086 B 1.2459 -0.54098 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,7) 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3948 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0106 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0086 estimate D2E/DX2 ! ! A3 A(7,1,12) 119.9808 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9942 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0128 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.993 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.994 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9811 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0249 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A13 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.008 estimate D2E/DX2 ! ! A16 A(1,12,5) 119.9985 estimate D2E/DX2 ! ! A17 A(1,12,6) 119.9972 estimate D2E/DX2 ! ! A18 A(5,12,6) 120.0043 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9777 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.041 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.0568 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.9619 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0323 estimate D2E/DX2 ! ! D6 D(2,1,12,6) -179.9729 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 179.9532 estimate D2E/DX2 ! ! D8 D(7,1,12,6) -0.052 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0341 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9964 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9846 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0151 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0131 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9995 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9563 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0311 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 179.9881 estimate D2E/DX2 ! ! D18 D(3,4,5,12) -0.0376 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 179.975 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0149 estimate D2E/DX2 ! ! D22 D(4,5,12,6) -179.9798 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 179.9892 estimate D2E/DX2 ! ! D24 D(11,5,12,6) -0.0056 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.641062 -0.540984 0.000000 2 6 0 3.338600 0.666767 0.000000 3 6 0 2.640946 1.875276 -0.001199 4 6 0 1.246121 1.875198 -0.001678 5 6 0 0.548520 0.666992 -0.000682 6 1 0 0.696143 -1.493301 0.000450 7 1 0 3.190570 -1.493497 0.001315 8 1 0 4.438280 0.666847 0.000634 9 1 0 3.191146 2.827419 -0.001258 10 1 0 0.695999 2.827479 -0.002631 11 1 0 -0.551084 0.667175 -0.000862 12 5 0 1.245902 -0.540984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.416260 1.395427 0.000000 4 C 2.789946 2.416356 1.394825 0.000000 5 C 2.416183 2.790080 2.416236 1.395138 0.000000 6 H 2.165553 3.412986 3.889675 3.413102 2.165331 7 H 1.099655 2.165330 3.413316 3.889601 3.412938 8 H 2.165375 1.099680 2.165806 3.413209 3.889760 9 H 3.413024 2.165678 1.099680 2.165606 3.413344 10 H 3.889707 3.413506 2.165528 1.099761 2.165516 11 H 3.413128 3.889684 3.412999 2.165471 1.099604 12 B 1.395160 2.416205 2.790065 2.416183 1.394829 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 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 1.099610 2.165414 3.413229 3.889745 3.413055 11 12 11 H 0.000000 12 B 2.165365 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 1.208039 -0.731528 -0.000364 2 6 0 1.208357 0.663184 0.000194 3 6 0 -0.000030 1.361050 -0.000075 4 6 0 -1.207999 0.663663 -0.000185 5 6 0 -1.208143 -0.731475 0.000252 6 1 0 -0.000290 -2.528625 0.000015 7 1 0 2.160142 -1.281748 0.000219 8 1 0 2.160710 1.213020 0.000537 9 1 0 0.000470 2.460730 0.000306 10 1 0 -2.160517 1.213375 -0.000405 11 1 0 -2.160562 -1.281045 0.000364 12 5 0 -0.000258 -1.429015 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8143139 5.6862656 2.8747886 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2964001314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: 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) The electronic state of the initial guess is 1-A. 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 ints in memory in canonical form, NReq=27462623. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990489531 A.U. after 13 cycles Convg = 0.6267D-08 -V/T = 2.0063 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.97848 -9.97845 -9.97267 -9.92651 -9.92646 Alpha occ. eigenvalues -- -6.41792 -0.60865 -0.51530 -0.46280 -0.36600 Alpha occ. eigenvalues -- -0.32539 -0.29238 -0.20253 -0.20050 -0.19564 Alpha occ. eigenvalues -- -0.17094 -0.13554 -0.08228 -0.07981 -0.03041 Alpha occ. eigenvalues -- 0.00522 Alpha virt. eigenvalues -- 0.21970 0.24653 0.27080 0.31947 0.33857 Alpha virt. eigenvalues -- 0.35377 0.35584 0.39649 0.45098 0.47658 Alpha virt. eigenvalues -- 0.50462 0.51395 0.52187 0.61151 0.62498 Alpha virt. eigenvalues -- 0.66471 0.68062 0.73520 0.76498 0.78900 Alpha virt. eigenvalues -- 0.80341 0.80732 0.81697 0.86493 0.87189 Alpha virt. eigenvalues -- 0.92425 0.92996 0.95036 1.00218 1.00369 Alpha virt. eigenvalues -- 1.02528 1.03063 1.05151 1.09423 1.11592 Alpha virt. eigenvalues -- 1.13046 1.21522 1.28008 1.28645 1.30306 Alpha virt. eigenvalues -- 1.34165 1.41543 1.41762 1.41791 1.49937 Alpha virt. eigenvalues -- 1.57017 1.60058 1.62216 1.62580 1.64693 Alpha virt. eigenvalues -- 1.75692 1.88670 1.93456 2.08618 2.10868 Alpha virt. eigenvalues -- 2.14634 2.15711 2.15771 2.15954 2.21435 Alpha virt. eigenvalues -- 2.21773 2.26114 2.27410 2.44463 2.51910 Alpha virt. eigenvalues -- 2.52593 2.55130 2.56268 2.58507 2.60119 Alpha virt. eigenvalues -- 2.60799 2.60836 2.61884 2.68002 2.69333 Alpha virt. eigenvalues -- 2.69976 2.74897 2.79023 2.79059 2.85951 Alpha virt. eigenvalues -- 2.96848 2.99573 3.04005 3.19410 3.25196 Alpha virt. eigenvalues -- 3.28530 3.40814 3.42365 3.46386 3.55330 Alpha virt. eigenvalues -- 3.70012 3.72906 3.89476 4.19766 4.42317 Alpha virt. eigenvalues -- 4.42824 4.66761 4.70836 5.01069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677930 0.587845 -0.026847 -0.035819 -0.008256 -0.028542 2 C 0.587845 4.887891 0.512766 -0.039004 -0.035788 0.001276 3 C -0.026847 0.512766 5.033744 0.513081 -0.026874 0.003301 4 C -0.035819 -0.039004 0.513081 4.887870 0.587514 0.001281 5 C -0.008256 -0.035788 -0.026874 0.587514 4.677739 -0.028504 6 H -0.028542 0.001276 0.003301 0.001281 -0.028504 0.960445 7 H 0.313650 -0.046708 0.009253 0.001085 0.004344 -0.007001 8 H -0.054879 0.320940 -0.075790 0.007522 0.000244 -0.000400 9 H 0.005775 -0.055943 0.341888 -0.055968 0.005773 0.000030 10 H 0.000244 0.007522 -0.075833 0.320952 -0.054860 -0.000400 11 H 0.004351 0.001083 0.009261 -0.046688 0.313665 -0.007007 12 B 0.590766 -0.015682 -0.109785 -0.015665 0.591137 0.304887 7 8 9 10 11 12 1 C 0.313650 -0.054879 0.005775 0.000244 0.004351 0.590766 2 C -0.046708 0.320940 -0.055943 0.007522 0.001083 -0.015682 3 C 0.009253 -0.075790 0.341888 -0.075833 0.009261 -0.109785 4 C 0.001085 0.007522 -0.055968 0.320952 -0.046688 -0.015665 5 C 0.004344 0.000244 0.005773 -0.054860 0.313665 0.591137 6 H -0.007001 -0.000400 0.000030 -0.000400 -0.007007 0.304887 7 H 0.861470 -0.015316 -0.000264 0.000023 -0.000327 -0.069641 8 H -0.015316 0.847025 -0.009833 -0.000212 0.000023 0.012255 9 H -0.000264 -0.009833 0.807308 -0.009850 -0.000264 0.001024 10 H 0.000023 -0.000212 -0.009850 0.847054 -0.015313 0.012262 11 H -0.000327 0.000023 -0.000264 -0.015313 0.861512 -0.069691 12 B -0.069641 0.012255 0.001024 0.012262 -0.069691 3.961873 Mulliken atomic charges: 1 1 C -0.026217 2 C -0.126199 3 C -0.108164 4 C -0.126161 5 C -0.026133 6 H -0.199367 7 H -0.050570 8 H -0.031580 9 H -0.029678 10 H -0.031588 11 H -0.050606 12 B -0.193739 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076786 2 C -0.157779 3 C -0.137841 4 C -0.157749 5 C -0.076739 12 B -0.393106 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 475.7425 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 2.5865 Z= 0.0006 Tot= 2.5865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5132 YY= -48.7399 ZZ= -41.3525 XY= -0.0013 XZ= 0.0015 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0220 YY= -4.2047 ZZ= 3.1827 XY= -0.0013 XZ= 0.0015 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 22.0082 ZZZ= 0.0009 XYY= 0.0066 XXY= 3.4179 XXZ= 0.0014 XZZ= 0.0014 YZZ= 1.7051 YYZ= 0.0016 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5738 YYYY= -394.6025 ZZZZ= -45.8844 XXXY= -0.0018 XXXZ= 0.0051 YYYX= -0.0035 YYYZ= 0.0035 ZZZX= 0.0019 ZZZY= 0.0003 XXYY= -117.3969 XXZZ= -67.1761 YYZZ= -68.6435 XXYZ= -0.0010 YYXZ= 0.0016 ZZXY= -0.0019 N-N= 1.932964001314D+02 E-N=-9.027826667788D+02 KE= 2.176217195320D+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 0.083697832 -0.004917381 0.000098789 2 6 0.011341707 -0.008754146 -0.000036325 3 6 0.009535793 0.015809917 0.000016976 4 6 -0.013779288 0.005312579 0.000017120 5 6 -0.046061510 0.070450845 -0.000083595 6 1 -0.034595609 -0.059936103 0.000034430 7 1 0.007601705 0.005186930 -0.000032292 8 1 -0.001822412 0.004075718 -0.000003026 9 1 -0.002300636 -0.003921290 -0.000014396 10 1 0.004484602 0.000434233 0.000006911 11 1 0.000671441 0.009154176 -0.000003590 12 5 -0.018773625 -0.032895477 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.083697832 RMS 0.024342667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093203004 RMS 0.021355342 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 0.02155 0.02156 0.02263 Eigenvalues --- 0.02395 0.02445 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-5.33793564D-02 EMin= 2.15230975D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06526931 RMS(Int)= 0.00115908 Iteration 2 RMS(Cart)= 0.00150518 RMS(Int)= 0.00022344 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00759 0.00000 0.01266 0.01265 2.64827 R2 2.07805 -0.00069 0.00000 -0.00154 -0.00154 2.07651 R3 2.63647 0.09297 0.00000 0.16132 0.16165 2.79812 R4 2.63697 0.01473 0.00000 0.01866 0.01832 2.65529 R5 2.07809 -0.00182 0.00000 -0.00404 -0.00404 2.07406 R6 2.63584 0.01509 0.00000 0.01922 0.01888 2.65471 R7 2.07809 -0.00455 0.00000 -0.01007 -0.01007 2.06802 R8 2.63643 0.00736 0.00000 0.01231 0.01230 2.64872 R9 2.07825 -0.00187 0.00000 -0.00414 -0.00414 2.07411 R10 2.07795 -0.00067 0.00000 -0.00148 -0.00148 2.07647 R11 2.63584 0.09320 0.00000 0.16154 0.16188 2.79772 R12 2.07796 0.06920 0.00000 0.15325 0.15325 2.23122 A1 2.09458 -0.00755 0.00000 -0.03812 -0.03829 2.05629 A2 2.09455 -0.00396 0.00000 -0.00107 -0.00073 2.09382 A3 2.09406 0.01151 0.00000 0.03919 0.03902 2.13308 A4 2.09429 0.00954 0.00000 0.01869 0.01834 2.11263 A5 2.09462 -0.00054 0.00000 0.00782 0.00800 2.10262 A6 2.09427 -0.00901 0.00000 -0.02651 -0.02634 2.06794 A7 2.09429 0.01337 0.00000 0.01934 0.01865 2.11294 A8 2.09407 -0.00665 0.00000 -0.00955 -0.00920 2.08487 A9 2.09483 -0.00672 0.00000 -0.00980 -0.00945 2.08538 A10 2.09448 0.00951 0.00000 0.01863 0.01828 2.11275 A11 2.09459 -0.00902 0.00000 -0.02659 -0.02641 2.06818 A12 2.09411 -0.00049 0.00000 0.00796 0.00814 2.10225 A13 2.09426 -0.00753 0.00000 -0.03805 -0.03822 2.05604 A14 2.09440 -0.00396 0.00000 -0.00102 -0.00068 2.09371 A15 2.09453 0.01149 0.00000 0.03907 0.03890 2.13343 A16 2.09437 -0.02451 0.00000 -0.05458 -0.05385 2.04052 A17 2.09435 0.01225 0.00000 0.02727 0.02691 2.12126 A18 2.09447 0.01226 0.00000 0.02730 0.02694 2.12141 D1 -3.14120 -0.00002 0.00000 -0.00011 -0.00010 -3.14130 D2 0.00072 -0.00002 0.00000 -0.00019 -0.00019 0.00053 D3 -0.00099 0.00003 0.00000 0.00029 0.00028 -0.00071 D4 3.14093 0.00002 0.00000 0.00020 0.00019 3.14112 D5 0.00056 -0.00002 0.00000 -0.00018 -0.00018 0.00039 D6 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D7 3.14078 0.00001 0.00000 0.00015 0.00016 3.14094 D8 -0.00091 0.00001 0.00000 0.00018 0.00018 -0.00072 D9 0.00060 -0.00001 0.00000 -0.00014 -0.00014 0.00045 D10 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D11 -3.14132 0.00000 0.00000 -0.00005 -0.00005 -3.14137 D12 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00020 D13 0.00023 0.00000 0.00000 -0.00009 -0.00009 0.00014 D14 -3.14158 0.00001 0.00000 0.00003 0.00002 -3.14156 D15 -3.14083 -0.00001 0.00000 -0.00020 -0.00020 -3.14103 D16 0.00054 0.00000 0.00000 -0.00009 -0.00009 0.00045 D17 3.14138 0.00000 0.00000 0.00006 0.00007 3.14145 D18 -0.00066 0.00002 0.00000 0.00021 0.00021 -0.00044 D19 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D20 3.14116 0.00002 0.00000 0.00011 0.00010 3.14126 D21 0.00026 -0.00001 0.00000 -0.00008 -0.00008 0.00018 D22 -3.14124 -0.00001 0.00000 -0.00011 -0.00011 -3.14135 D23 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D24 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.093203 0.000450 NO RMS Force 0.021355 0.000300 NO Maximum Displacement 0.255630 0.001800 NO RMS Displacement 0.064933 0.001200 NO Predicted change in Energy=-2.858069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.688533 -0.566176 0.000156 2 6 0 3.355614 0.666276 -0.000022 3 6 0 2.641823 1.876591 -0.001163 4 6 0 1.237070 1.889639 -0.001616 5 6 0 0.502961 0.695617 -0.000777 6 1 0 0.618065 -1.628574 0.000508 7 1 0 3.299149 -1.479740 0.001352 8 1 0 4.452458 0.705464 0.000508 9 1 0 3.189257 2.824178 -0.001303 10 1 0 0.722370 2.859044 -0.002542 11 1 0 -0.593465 0.768092 -0.001051 12 5 0 1.208367 -0.606020 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401404 0.000000 3 C 2.443213 1.405119 0.000000 4 C 2.852679 2.446394 1.404814 0.000000 5 C 2.523658 2.852804 2.443242 1.401644 0.000000 6 H 2.327129 3.572185 4.047441 3.572254 2.327040 7 H 1.098842 2.146759 3.420094 3.950303 3.542718 8 H 2.174511 1.097544 2.156372 3.426513 3.949510 9 H 3.427131 2.164305 1.094351 2.164346 3.427384 10 H 3.949423 3.426691 2.156274 1.097572 2.174526 11 H 3.542850 3.950391 3.419921 2.146795 1.098819 12 B 1.480702 2.495878 2.866732 2.495825 1.480492 6 7 8 9 10 6 H 0.000000 7 H 2.685212 0.000000 8 H 4.488909 2.470879 0.000000 9 H 5.141792 4.305322 2.466704 0.000000 10 H 4.488831 5.046272 4.307142 2.467134 0.000000 11 H 2.685483 4.495020 5.046312 4.305401 2.470527 12 B 1.180709 2.266000 3.499160 3.961084 3.498981 11 12 11 H 0.000000 12 B 2.266006 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 1.261574 -0.725225 -0.000261 2 6 0 1.223506 0.675662 0.000138 3 6 0 0.000410 1.367323 -0.000062 4 6 0 -1.222888 0.676639 -0.000124 5 6 0 -1.262084 -0.724457 0.000180 6 1 0 -0.000932 -2.680118 0.000001 7 1 0 2.247009 -1.211404 0.000204 8 1 0 2.153994 1.257723 0.000393 9 1 0 0.001059 2.461674 0.000232 10 1 0 -2.153148 1.259117 -0.000312 11 1 0 -2.248010 -1.209588 0.000250 12 5 0 -0.000614 -1.499409 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6006979 5.3963424 2.7483108 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4209607653 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) 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 ints in memory in canonical form, NReq=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018060068 A.U. after 12 cycles Convg = 0.3750D-08 -V/T = 2.0090 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 0.019318221 0.000795442 0.000068980 2 6 -0.001711972 -0.004247220 -0.000030503 3 6 0.003429253 0.005604602 0.000015890 4 6 -0.003081666 -0.003675267 0.000015291 5 6 -0.008915059 0.017320902 -0.000041089 6 1 -0.009021162 -0.015626057 0.000010872 7 1 0.002446511 0.002919648 -0.000023931 8 1 -0.000853562 0.001454981 -0.000001299 9 1 -0.000685111 -0.001140569 -0.000011098 10 1 0.001714097 -0.000013775 0.000006733 11 1 0.001295802 0.003559950 -0.000000777 12 5 -0.003935351 -0.006952636 -0.000009069 ------------------------------------------------------------------- Cartesian Forces: Max 0.019318221 RMS 0.005930781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020996215 RMS 0.005112323 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= -2.76D-02 DEPred=-2.86D-02 R= 9.65D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-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 0.02259 Eigenvalues --- 0.02409 0.02458 0.02567 0.02684 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21778 0.22000 0.22030 0.33433 0.33709 Eigenvalues --- 0.33718 0.33718 0.33723 0.33854 0.41500 Eigenvalues --- 0.42285 0.46135 0.46443 0.46463 0.48315 RFO step: Lambda=-6.95283755D-04 EMin= 2.15232432D-02 Quartic linear search produced a step of 0.41928. Iteration 1 RMS(Cart)= 0.03338418 RMS(Int)= 0.00055868 Iteration 2 RMS(Cart)= 0.00067388 RMS(Int)= 0.00014876 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64827 -0.00110 0.00530 -0.00900 -0.00370 2.64457 R2 2.07651 -0.00107 -0.00064 -0.00382 -0.00446 2.07205 R3 2.79812 0.02091 0.06778 -0.00499 0.06301 2.86113 R4 2.65529 0.00093 0.00768 -0.00859 -0.00113 2.65416 R5 2.07406 -0.00080 -0.00169 -0.00161 -0.00331 2.07075 R6 2.65471 0.00109 0.00791 -0.00836 -0.00067 2.65405 R7 2.06802 -0.00133 -0.00422 -0.00122 -0.00544 2.06258 R8 2.64872 -0.00122 0.00516 -0.00919 -0.00405 2.64468 R9 2.07411 -0.00082 -0.00173 -0.00163 -0.00337 2.07074 R10 2.07647 -0.00106 -0.00062 -0.00380 -0.00442 2.07205 R11 2.79772 0.02100 0.06787 -0.00490 0.06319 2.86091 R12 2.23122 0.01804 0.06426 0.00926 0.07351 2.30473 A1 2.05629 -0.00356 -0.01605 -0.02061 -0.03677 2.01951 A2 2.09382 -0.00047 -0.00030 0.00406 0.00398 2.09780 A3 2.13308 0.00403 0.01636 0.01654 0.03279 2.16587 A4 2.11263 0.00390 0.00769 0.01078 0.01824 2.13087 A5 2.10262 -0.00041 0.00335 0.00156 0.00504 2.10766 A6 2.06794 -0.00349 -0.01104 -0.01235 -0.02327 2.04466 A7 2.11294 0.00061 0.00782 -0.01728 -0.00992 2.10302 A8 2.08487 -0.00028 -0.00386 0.00880 0.00517 2.09004 A9 2.08538 -0.00033 -0.00396 0.00848 0.00475 2.09013 A10 2.11275 0.00389 0.00766 0.01072 0.01815 2.13090 A11 2.06818 -0.00351 -0.01107 -0.01249 -0.02344 2.04474 A12 2.10225 -0.00038 0.00341 0.00177 0.00529 2.10755 A13 2.05604 -0.00355 -0.01602 -0.02051 -0.03665 2.01939 A14 2.09371 -0.00046 -0.00029 0.00414 0.00408 2.09779 A15 2.13343 0.00400 0.01631 0.01637 0.03257 2.16600 A16 2.04052 -0.00748 -0.02258 -0.01243 -0.03452 2.00599 A17 2.12126 0.00374 0.01128 0.00623 0.01727 2.13852 A18 2.12141 0.00374 0.01130 0.00620 0.01726 2.13867 D1 -3.14130 -0.00001 -0.00004 -0.00025 -0.00026 -3.14156 D2 0.00053 -0.00001 -0.00008 -0.00061 -0.00067 -0.00014 D3 -0.00071 0.00002 0.00012 0.00100 0.00112 0.00041 D4 3.14112 0.00001 0.00008 0.00064 0.00071 -3.14135 D5 0.00039 -0.00001 -0.00007 -0.00059 -0.00065 -0.00026 D6 -3.14127 -0.00001 -0.00006 -0.00055 -0.00061 3.14130 D7 3.14094 0.00001 0.00007 0.00071 0.00080 -3.14145 D8 -0.00072 0.00001 0.00008 0.00074 0.00085 0.00012 D9 0.00045 -0.00001 -0.00006 -0.00056 -0.00062 -0.00016 D10 -3.14156 0.00000 -0.00001 -0.00012 -0.00014 3.14149 D11 -3.14137 0.00000 -0.00002 -0.00020 -0.00022 -3.14159 D12 -0.00020 0.00000 0.00003 0.00024 0.00026 0.00006 D13 0.00014 0.00000 -0.00004 -0.00034 -0.00039 -0.00025 D14 -3.14156 0.00000 0.00001 0.00001 0.00001 -3.14155 D15 -3.14103 -0.00001 -0.00008 -0.00078 -0.00087 3.14129 D16 0.00045 -0.00001 -0.00004 -0.00043 -0.00047 -0.00001 D17 3.14145 0.00000 0.00003 0.00030 0.00034 -3.14139 D18 -0.00044 0.00001 0.00009 0.00074 0.00082 0.00038 D19 -0.00003 0.00000 -0.00002 -0.00006 -0.00007 -0.00010 D20 3.14126 0.00001 0.00004 0.00038 0.00041 -3.14152 D21 0.00018 -0.00001 -0.00003 -0.00028 -0.00030 -0.00012 D22 -3.14135 -0.00001 -0.00004 -0.00031 -0.00034 3.14150 D23 3.14145 0.00000 0.00002 0.00018 0.00021 -3.14153 D24 -0.00007 0.00000 0.00001 0.00014 0.00016 0.00009 Item Value Threshold Converged? Maximum Force 0.020996 0.000450 NO RMS Force 0.005112 0.000300 NO Maximum Displacement 0.129593 0.001800 NO RMS Displacement 0.033290 0.001200 NO Predicted change in Energy=-1.771677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.700799 -0.574106 0.000716 2 6 0 3.350577 0.665343 -0.000114 3 6 0 2.643127 1.878683 -0.001030 4 6 0 1.238680 1.884792 -0.001340 5 6 0 0.490007 0.702381 -0.001053 6 1 0 0.578446 -1.697152 0.000492 7 1 0 3.354926 -1.454097 0.001427 8 1 0 4.444775 0.724490 0.000093 9 1 0 3.188943 2.823880 -0.001557 10 1 0 0.742811 2.861966 -0.002106 11 1 0 -0.599120 0.829138 -0.001543 12 5 0 1.188229 -0.640925 0.000106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399445 0.000000 3 C 2.453467 1.404521 0.000000 4 C 2.860764 2.438681 1.404460 0.000000 5 C 2.552845 2.860810 2.453490 1.399503 0.000000 6 H 2.401169 3.642265 4.129104 3.642284 2.401162 7 H 1.096480 2.119446 3.407944 3.953060 3.585828 8 H 2.174351 1.095795 2.139649 3.409596 3.954829 9 H 3.432870 2.164580 1.091473 2.164581 3.432931 10 H 3.954783 3.409633 2.139637 1.095790 2.174332 11 H 3.585884 3.953092 3.407890 2.119414 1.096479 12 B 1.514045 2.526279 2.909494 2.526221 1.513931 6 7 8 9 10 6 H 0.000000 7 H 2.787099 0.000000 8 H 4.562110 2.435983 0.000000 9 H 5.220577 4.281197 2.446335 0.000000 10 H 4.562080 5.044954 4.274733 2.446428 0.000000 11 H 2.787258 4.565923 5.044981 4.281170 2.435810 12 B 1.219610 2.314266 3.531210 4.000967 3.531097 11 12 11 H 0.000000 12 B 2.314240 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 1.276244 -0.721205 0.000149 2 6 0 1.219534 0.677090 -0.000098 3 6 0 0.000339 1.374402 -0.000012 4 6 0 -1.219147 0.677723 0.000132 5 6 0 -1.276602 -0.720600 -0.000097 6 1 0 -0.000668 -2.754702 -0.000112 7 1 0 2.282640 -1.156446 0.000088 8 1 0 2.137688 1.275221 -0.000204 9 1 0 0.000657 2.465875 -0.000111 10 1 0 -2.137045 1.276237 0.000148 11 1 0 -2.283283 -1.155180 -0.000156 12 5 0 -0.000440 -1.535092 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5041986 5.3480019 2.7124881 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3925840880 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) 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 ints in memory in canonical form, NReq=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020508585 A.U. after 11 cycles Convg = 0.8516D-08 -V/T = 2.0096 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 0.001199040 0.000202915 -0.000026899 2 6 -0.001275106 0.000171788 0.000019981 3 6 0.000250443 0.000381303 0.000001391 4 6 0.000741947 -0.001040523 -0.000026402 5 6 -0.000428782 0.001209444 0.000017978 6 1 0.000279017 0.000490114 0.000001418 7 1 -0.000179886 -0.000535358 0.000004211 8 1 0.000681335 -0.000803217 0.000000124 9 1 0.000048573 0.000091649 0.000002953 10 1 -0.001030821 0.000194846 0.000002134 11 1 -0.000375616 -0.000432735 0.000000774 12 5 0.000089857 0.000069774 0.000002335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275106 RMS 0.000522371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000963055 RMS 0.000391836 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= -2.45D-03 DEPred=-1.77D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4602D-01 Trust test= 1.38D+00 RLast= 1.49D-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 0.02255 Eigenvalues --- 0.02422 0.02469 0.02561 0.02684 0.15392 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.21452 0.22000 0.22055 0.30277 0.33712 Eigenvalues --- 0.33718 0.33723 0.33733 0.33786 0.39368 Eigenvalues --- 0.42272 0.45157 0.46443 0.46463 0.47036 RFO step: Lambda=-3.21543088D-05 EMin= 2.15233913D-02 Quartic linear search produced a step of -0.03700. Iteration 1 RMS(Cart)= 0.00287537 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64457 -0.00053 0.00014 -0.00123 -0.00109 2.64348 R2 2.07205 0.00032 0.00017 0.00078 0.00095 2.07300 R3 2.86113 0.00000 -0.00233 0.00189 -0.00044 2.86069 R4 2.65416 0.00068 0.00004 0.00146 0.00151 2.65567 R5 2.07075 0.00064 0.00012 0.00172 0.00184 2.07260 R6 2.65405 0.00071 0.00002 0.00153 0.00155 2.65560 R7 2.06258 0.00010 0.00020 0.00013 0.00033 2.06292 R8 2.64468 -0.00056 0.00015 -0.00129 -0.00114 2.64354 R9 2.07074 0.00064 0.00012 0.00173 0.00186 2.07260 R10 2.07205 0.00032 0.00016 0.00079 0.00095 2.07300 R11 2.86091 0.00005 -0.00234 0.00199 -0.00035 2.86057 R12 2.30473 -0.00056 -0.00272 0.00058 -0.00214 2.30259 A1 2.01951 0.00068 0.00136 0.00289 0.00425 2.02377 A2 2.09780 -0.00041 -0.00015 -0.00184 -0.00199 2.09581 A3 2.16587 -0.00028 -0.00121 -0.00106 -0.00227 2.16360 A4 2.13087 0.00019 -0.00067 0.00152 0.00085 2.13171 A5 2.10766 -0.00096 -0.00019 -0.00562 -0.00581 2.10184 A6 2.04466 0.00077 0.00086 0.00411 0.00497 2.04963 A7 2.10302 -0.00026 0.00037 -0.00112 -0.00075 2.10226 A8 2.09004 0.00013 -0.00019 0.00059 0.00040 2.09044 A9 2.09013 0.00013 -0.00018 0.00053 0.00035 2.09048 A10 2.13090 0.00018 -0.00067 0.00150 0.00083 2.13173 A11 2.04474 0.00077 0.00087 0.00406 0.00493 2.04966 A12 2.10755 -0.00095 -0.00020 -0.00556 -0.00576 2.10179 A13 2.01939 0.00069 0.00136 0.00295 0.00431 2.02370 A14 2.09779 -0.00041 -0.00015 -0.00183 -0.00198 2.09581 A15 2.16600 -0.00029 -0.00121 -0.00112 -0.00233 2.16368 A16 2.00599 0.00070 0.00128 0.00178 0.00305 2.00904 A17 2.13852 -0.00035 -0.00064 -0.00086 -0.00150 2.13702 A18 2.13867 -0.00036 -0.00064 -0.00091 -0.00155 2.13712 D1 -3.14156 0.00000 0.00001 -0.00008 -0.00007 3.14156 D2 -0.00014 0.00000 0.00002 0.00013 0.00015 0.00001 D3 0.00041 -0.00001 -0.00004 -0.00041 -0.00045 -0.00004 D4 -3.14135 -0.00001 -0.00003 -0.00021 -0.00024 -3.14159 D5 -0.00026 0.00001 0.00002 0.00026 0.00029 0.00003 D6 3.14130 0.00001 0.00002 0.00028 0.00030 -3.14158 D7 -3.14145 0.00000 -0.00003 -0.00010 -0.00013 -3.14158 D8 0.00012 0.00000 -0.00003 -0.00009 -0.00012 0.00000 D9 -0.00016 0.00000 0.00002 0.00014 0.00016 0.00000 D10 3.14149 0.00000 0.00001 0.00011 0.00012 -3.14158 D11 -3.14159 0.00000 0.00001 -0.00005 -0.00005 3.14155 D12 0.00006 0.00000 -0.00001 -0.00008 -0.00009 -0.00003 D13 -0.00025 0.00001 0.00001 0.00029 0.00031 0.00006 D14 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14156 D15 3.14129 0.00001 0.00003 0.00032 0.00035 -3.14154 D16 -0.00001 0.00000 0.00002 -0.00005 -0.00004 -0.00005 D17 -3.14139 -0.00001 -0.00001 -0.00027 -0.00028 3.14152 D18 0.00038 -0.00001 -0.00003 -0.00042 -0.00045 -0.00007 D19 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D20 -3.14152 0.00000 -0.00002 -0.00003 -0.00005 -3.14157 D21 -0.00012 0.00000 0.00001 0.00014 0.00015 0.00003 D22 3.14150 0.00000 0.00001 0.00012 0.00014 -3.14155 D23 -3.14153 0.00000 -0.00001 -0.00003 -0.00003 -3.14156 D24 0.00009 0.00000 -0.00001 -0.00004 -0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.010883 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-1.914848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702266 -0.573681 0.000528 2 6 0 3.351200 0.665559 -0.000028 3 6 0 2.643811 1.879857 -0.001039 4 6 0 1.238540 1.885448 -0.001529 5 6 0 0.489646 0.703889 -0.000973 6 1 0 0.580589 -1.693422 0.000571 7 1 0 3.353353 -1.456550 0.001280 8 1 0 4.446674 0.718901 0.000277 9 1 0 3.189700 2.825217 -0.001456 10 1 0 0.737052 2.860855 -0.002283 11 1 0 -0.600462 0.826507 -0.001359 12 5 0 1.189831 -0.638188 0.000099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398868 0.000000 3 C 2.454235 1.405318 0.000000 4 C 2.861786 2.439563 1.405282 0.000000 5 C 2.554971 2.861810 2.454246 1.398901 0.000000 6 H 2.399028 3.638829 4.126162 3.638849 2.399036 7 H 1.096983 2.122110 3.411021 3.954920 3.587244 8 H 2.171112 1.096772 2.144326 3.413643 3.957056 9 H 3.433672 2.165688 1.091650 2.165684 3.433703 10 H 3.957033 3.413663 2.144315 1.096771 2.171108 11 H 3.587275 3.954938 3.410990 2.122094 1.096983 12 B 1.513810 2.524138 2.907681 2.524107 1.513748 6 7 8 9 10 6 H 0.000000 7 H 2.782863 0.000000 8 H 4.556963 2.434736 0.000000 9 H 5.217812 4.284894 2.452866 0.000000 10 H 4.556965 5.048269 4.283604 2.452907 0.000000 11 H 2.782971 4.565633 5.048282 4.284876 2.434649 12 B 1.218481 2.313124 3.528273 3.999331 3.528217 11 12 11 H 0.000000 12 B 2.313111 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 1.277413 -0.720778 -0.000011 2 6 0 1.219863 0.676905 0.000016 3 6 0 0.000136 1.374892 0.000006 4 6 0 -1.219699 0.677168 -0.000031 5 6 0 -1.277558 -0.720536 0.000011 6 1 0 -0.000257 -2.751269 -0.000003 7 1 0 2.282680 -1.159878 -0.000030 8 1 0 2.141934 1.270786 0.000005 9 1 0 0.000271 2.466542 0.000018 10 1 0 -2.141670 1.271202 -0.000002 11 1 0 -2.282953 -1.159344 0.000052 12 5 0 -0.000187 -1.532789 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104306 5.3407749 2.7121382 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3729294633 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) 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 ints in memory in canonical form, NReq=27462769. SCF Done: E(RB3LYP) = -219.020529842 A.U. after 8 cycles Convg = 0.5494D-08 -V/T = 2.0096 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 0.000431184 -0.000055429 0.000001065 2 6 -0.000389592 0.000194451 -0.000003487 3 6 0.000095348 0.000132960 -0.000002487 4 6 0.000336829 -0.000251499 0.000009217 5 6 -0.000267057 0.000384183 -0.000002056 6 1 0.000004141 0.000012525 0.000000558 7 1 -0.000131657 0.000009323 0.000000471 8 1 0.000058459 -0.000080947 0.000001277 9 1 -0.000038155 -0.000062329 -0.000000522 10 1 -0.000096305 0.000011666 -0.000001795 11 1 0.000073102 -0.000114626 -0.000001633 12 5 -0.000076297 -0.000180278 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431184 RMS 0.000158133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159568 RMS 0.000068777 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= -2.13D-05 DEPred=-1.91D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3380D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02255 Eigenvalues --- 0.02421 0.02468 0.02561 0.02684 0.13537 Eigenvalues --- 0.15806 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21095 0.22000 0.22109 0.30332 0.33445 Eigenvalues --- 0.33713 0.33720 0.33724 0.34341 0.39356 Eigenvalues --- 0.42279 0.46433 0.46442 0.46574 0.47084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.67394338D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10239 -0.10239 Iteration 1 RMS(Cart)= 0.00032507 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64348 -0.00002 -0.00011 0.00004 -0.00007 2.64341 R2 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R3 2.86069 0.00012 -0.00005 0.00042 0.00037 2.86106 R4 2.65567 -0.00011 0.00015 -0.00040 -0.00025 2.65542 R5 2.07260 0.00005 0.00019 0.00003 0.00022 2.07282 R6 2.65560 -0.00009 0.00016 -0.00037 -0.00021 2.65539 R7 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R8 2.64354 -0.00003 -0.00012 0.00001 -0.00010 2.64344 R9 2.07260 0.00005 0.00019 0.00003 0.00022 2.07282 R10 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R11 2.86057 0.00015 -0.00004 0.00047 0.00044 2.86100 R12 2.30259 -0.00001 -0.00022 0.00020 -0.00002 2.30257 A1 2.02377 0.00014 0.00044 0.00051 0.00095 2.02472 A2 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A3 2.16360 -0.00007 -0.00023 -0.00037 -0.00061 2.16300 A4 2.13171 0.00015 0.00009 0.00062 0.00071 2.13242 A5 2.10184 -0.00016 -0.00060 -0.00048 -0.00108 2.10077 A6 2.04963 0.00001 0.00051 -0.00014 0.00037 2.05000 A7 2.10226 -0.00011 -0.00008 -0.00060 -0.00068 2.10159 A8 2.09044 0.00006 0.00004 0.00031 0.00035 2.09079 A9 2.09048 0.00005 0.00004 0.00029 0.00033 2.09081 A10 2.13173 0.00014 0.00008 0.00061 0.00070 2.13243 A11 2.04966 0.00001 0.00050 -0.00015 0.00035 2.05001 A12 2.10179 -0.00015 -0.00059 -0.00046 -0.00105 2.10074 A13 2.02370 0.00014 0.00044 0.00055 0.00099 2.02469 A14 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A15 2.16368 -0.00007 -0.00024 -0.00041 -0.00065 2.16303 A16 2.00904 -0.00004 0.00031 -0.00036 -0.00004 2.00900 A17 2.13702 0.00002 -0.00015 0.00020 0.00004 2.13707 A18 2.13712 0.00002 -0.00016 0.00016 0.00000 2.13712 D1 3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14159 D2 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D3 -0.00004 0.00000 -0.00005 0.00009 0.00004 0.00000 D4 -3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D5 0.00003 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D6 -3.14158 0.00000 0.00003 -0.00005 -0.00002 3.14158 D7 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D8 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D9 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 D10 -3.14158 0.00000 0.00001 -0.00002 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D12 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D13 0.00006 0.00000 0.00003 -0.00011 -0.00008 -0.00002 D14 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14159 D15 -3.14154 0.00000 0.00004 -0.00010 -0.00006 3.14158 D16 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D17 3.14152 0.00000 -0.00003 0.00012 0.00009 -3.14158 D18 -0.00007 0.00000 -0.00005 0.00014 0.00009 0.00002 D19 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D20 -3.14157 0.00000 -0.00001 -0.00003 -0.00003 3.14158 D21 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00000 D22 -3.14155 0.00000 0.00001 -0.00006 -0.00004 3.14159 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00004 3.14159 D24 0.00004 0.00000 -0.00001 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-6.583359D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.5138 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4053 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4053 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0916 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0968 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.097 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.5137 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,7) 115.9535 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 120.0812 -DE/DX = -0.0001 ! ! A3 A(7,1,12) 123.9653 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.1381 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 120.4267 -DE/DX = -0.0002 ! ! A6 A(3,2,8) 117.4352 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4509 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 119.7732 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 119.7759 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.1393 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 117.4371 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.4236 -DE/DX = -0.0002 ! ! A13 A(4,5,11) 115.9494 -DE/DX = 0.0001 ! ! A14 A(4,5,12) 120.0809 -DE/DX = -0.0001 ! ! A15 A(11,5,12) 123.9696 -DE/DX = -0.0001 ! ! A16 A(1,12,5) 115.1096 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.4423 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.4481 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -180.0017 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0007 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0015 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0009 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 180.0008 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9994 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0024 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.002 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0028 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0027 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) -180.0044 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0042 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0012 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0014 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0017 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0023 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0019 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702266 -0.573681 0.000528 2 6 0 3.351200 0.665559 -0.000028 3 6 0 2.643811 1.879857 -0.001039 4 6 0 1.238540 1.885448 -0.001529 5 6 0 0.489646 0.703889 -0.000973 6 1 0 0.580589 -1.693422 0.000571 7 1 0 3.353353 -1.456550 0.001280 8 1 0 4.446674 0.718901 0.000277 9 1 0 3.189700 2.825217 -0.001456 10 1 0 0.737052 2.860855 -0.002283 11 1 0 -0.600462 0.826507 -0.001359 12 5 0 1.189831 -0.638188 0.000099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398868 0.000000 3 C 2.454235 1.405318 0.000000 4 C 2.861786 2.439563 1.405282 0.000000 5 C 2.554971 2.861810 2.454246 1.398901 0.000000 6 H 2.399028 3.638829 4.126162 3.638849 2.399036 7 H 1.096983 2.122110 3.411021 3.954920 3.587244 8 H 2.171112 1.096772 2.144326 3.413643 3.957056 9 H 3.433672 2.165688 1.091650 2.165684 3.433703 10 H 3.957033 3.413663 2.144315 1.096771 2.171108 11 H 3.587275 3.954938 3.410990 2.122094 1.096983 12 B 1.513810 2.524138 2.907681 2.524107 1.513748 6 7 8 9 10 6 H 0.000000 7 H 2.782863 0.000000 8 H 4.556963 2.434736 0.000000 9 H 5.217812 4.284894 2.452866 0.000000 10 H 4.556965 5.048269 4.283604 2.452907 0.000000 11 H 2.782971 4.565633 5.048282 4.284876 2.434649 12 B 1.218481 2.313124 3.528273 3.999331 3.528217 11 12 11 H 0.000000 12 B 2.313111 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 1.277413 -0.720778 -0.000011 2 6 0 1.219863 0.676905 0.000016 3 6 0 0.000136 1.374892 0.000006 4 6 0 -1.219699 0.677168 -0.000031 5 6 0 -1.277558 -0.720536 0.000011 6 1 0 -0.000257 -2.751269 -0.000003 7 1 0 2.282680 -1.159878 -0.000030 8 1 0 2.141934 1.270786 0.000005 9 1 0 0.000271 2.466542 0.000018 10 1 0 -2.141670 1.271202 -0.000002 11 1 0 -2.282953 -1.159344 0.000052 12 5 0 -0.000187 -1.532789 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104306 5.3407749 2.7121382 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23248 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11343 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39453 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86817 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812454 0.574277 -0.037434 -0.031112 -0.011677 -0.026248 2 C 0.574277 4.860651 0.528592 -0.039822 -0.031109 0.001131 3 C -0.037434 0.528592 4.989906 0.528622 -0.037435 0.001585 4 C -0.031112 -0.039822 0.528622 4.860658 0.574248 0.001131 5 C -0.011677 -0.031109 -0.037435 0.574248 4.812407 -0.026243 6 H -0.026248 0.001131 0.001585 0.001131 -0.026243 0.957583 7 H 0.310598 -0.043591 0.008781 0.000831 0.003112 -0.002398 8 H -0.052634 0.322528 -0.070241 0.007298 0.000211 -0.000189 9 H 0.006209 -0.054932 0.339879 -0.054934 0.006209 0.000012 10 H 0.000211 0.007298 -0.070242 0.322529 -0.052632 -0.000189 11 H 0.003113 0.000831 0.008782 -0.043589 0.310597 -0.002399 12 B 0.559817 -0.017495 -0.078069 -0.017498 0.559861 0.320897 7 8 9 10 11 12 1 C 0.310598 -0.052634 0.006209 0.000211 0.003113 0.559817 2 C -0.043591 0.322528 -0.054932 0.007298 0.000831 -0.017495 3 C 0.008781 -0.070241 0.339879 -0.070242 0.008782 -0.078069 4 C 0.000831 0.007298 -0.054934 0.322529 -0.043589 -0.017498 5 C 0.003112 0.000211 0.006209 -0.052632 0.310597 0.559861 6 H -0.002398 -0.000189 0.000012 -0.000189 -0.002399 0.320897 7 H 0.840835 -0.016092 -0.000283 0.000018 -0.000154 -0.060568 8 H -0.016092 0.836218 -0.009966 -0.000270 0.000018 0.009114 9 H -0.000283 -0.009966 0.803976 -0.009966 -0.000283 0.000678 10 H 0.000018 -0.000270 -0.009966 0.836215 -0.016094 0.009115 11 H -0.000154 0.000018 -0.000283 -0.016094 0.840847 -0.060575 12 B -0.060568 0.009114 0.000678 0.009115 -0.060575 3.844706 Mulliken atomic charges: 1 1 C -0.107573 2 C -0.108360 3 C -0.112727 4 C -0.108363 5 C -0.107550 6 H -0.224672 7 H -0.041090 8 H -0.025996 9 H -0.026597 10 H -0.025994 11 H -0.041094 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148663 2 C -0.134356 3 C -0.139323 4 C -0.134357 5 C -0.148645 12 B -0.294656 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8813 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9624 ZZ= -41.9733 XY= -0.0008 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4100 YY= -4.6996 ZZ= 3.2896 XY= -0.0008 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 28.3806 ZZZ= 0.0000 XYY= 0.0025 XXY= 4.6533 XXZ= 0.0001 XZZ= 0.0004 YZZ= 2.6200 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7428 YYYY= -431.1106 ZZZZ= -47.1657 XXXY= -0.0026 XXXZ= -0.0005 YYYX= -0.0069 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -124.8704 XXZZ= -70.9407 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0007 N-N= 1.883729294633D+02 E-N=-8.921775608178D+02 KE= 2.169335775770D+02 1|1|UNPC-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|ALF10|26-Feb-2013| 0||# opt freq b3lyp/6-31g(d,p) geom=connectivity||Boratabenzene||-1,1| C,2.7022664722,-0.5736812253,0.0005280526|C,3.3511999332,0.6655589972, -0.0000284228|C,2.6438109297,1.8798569966,-0.001038724|C,1.2385397916, 1.88544847,-0.0015293028|C,0.489646294,0.7038891094,-0.0009730035|H,0. 5805892939,-1.6934222227,0.0005713104|H,3.3533528048,-1.4565498386,0.0 012803744|H,4.4466735145,0.7189014289,0.000277428|H,3.1896996503,2.825 2166094,-0.0014555899|H,0.7370521886,2.860854635,-0.0022829863|H,-0.60 0461632,0.8265071409,-0.0013591582|B,1.1898314391,-0.6381883008,0.0000 99022||Version=EM64W-G09RevC.01|State=1-A|HF=-219.0205298|RMSD=5.494e- 009|RMSF=1.581e-004|Dipole=0.5600127,0.9698146,-0.0004307|Quadrupole=- 0.0875685,-2.3581533,2.4457218,-1.967056,0.0003932,0.0024679|PG=C01 [X (C5H6B1)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:06:49 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Boratabenzene\Borata_ALF_I.chk ------------- Boratabenzene ------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7022664722,-0.5736812253,0.0005280526 C,0,3.3511999332,0.6655589972,-0.0000284228 C,0,2.6438109297,1.8798569966,-0.001038724 C,0,1.2385397916,1.88544847,-0.0015293028 C,0,0.489646294,0.7038891094,-0.0009730035 H,0,0.5805892939,-1.6934222227,0.0005713104 H,0,3.3533528048,-1.4565498386,0.0012803744 H,0,4.4466735145,0.7189014289,0.000277428 H,0,3.1896996503,2.8252166094,-0.0014555899 H,0,0.7370521886,2.860854635,-0.0022829863 H,0,-0.600461632,0.8265071409,-0.0013591582 B,0,1.1898314391,-0.6381883008,0.000099022 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5138 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4053 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0968 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4053 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3989 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0968 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.097 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.5137 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.2185 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 115.9535 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.0812 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 123.9653 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1381 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4267 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4352 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4509 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.7732 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.7759 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1393 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 117.4371 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.4236 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 115.9494 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.0809 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 123.9696 calculate D2E/DX2 analytically ! ! A16 A(1,12,5) 115.1096 calculate D2E/DX2 analytically ! ! A17 A(1,12,6) 122.4423 calculate D2E/DX2 analytically ! ! A18 A(5,12,6) 122.4481 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.9983 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 0.0007 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -0.0024 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) -179.9999 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,5) 0.0015 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,6) -179.9991 calculate D2E/DX2 analytically ! ! D7 D(7,1,12,5) -179.9992 calculate D2E/DX2 analytically ! ! D8 D(7,1,12,6) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9994 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9976 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0017 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0035 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.998 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.9972 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0027 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,11) 179.9956 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,12) -0.0042 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,11) 0.0012 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,12) -179.9986 calculate D2E/DX2 analytically ! ! D21 D(4,5,12,1) 0.0017 calculate D2E/DX2 analytically ! ! D22 D(4,5,12,6) -179.9977 calculate D2E/DX2 analytically ! ! D23 D(11,5,12,1) -179.9981 calculate D2E/DX2 analytically ! ! D24 D(11,5,12,6) 0.0025 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702266 -0.573681 0.000528 2 6 0 3.351200 0.665559 -0.000028 3 6 0 2.643811 1.879857 -0.001039 4 6 0 1.238540 1.885448 -0.001529 5 6 0 0.489646 0.703889 -0.000973 6 1 0 0.580589 -1.693422 0.000571 7 1 0 3.353353 -1.456550 0.001280 8 1 0 4.446674 0.718901 0.000277 9 1 0 3.189700 2.825217 -0.001456 10 1 0 0.737052 2.860855 -0.002283 11 1 0 -0.600462 0.826507 -0.001359 12 5 0 1.189831 -0.638188 0.000099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398868 0.000000 3 C 2.454235 1.405318 0.000000 4 C 2.861786 2.439563 1.405282 0.000000 5 C 2.554971 2.861810 2.454246 1.398901 0.000000 6 H 2.399028 3.638829 4.126162 3.638849 2.399036 7 H 1.096983 2.122110 3.411021 3.954920 3.587244 8 H 2.171112 1.096772 2.144326 3.413643 3.957056 9 H 3.433672 2.165688 1.091650 2.165684 3.433703 10 H 3.957033 3.413663 2.144315 1.096771 2.171108 11 H 3.587275 3.954938 3.410990 2.122094 1.096983 12 B 1.513810 2.524138 2.907681 2.524107 1.513748 6 7 8 9 10 6 H 0.000000 7 H 2.782863 0.000000 8 H 4.556963 2.434736 0.000000 9 H 5.217812 4.284894 2.452866 0.000000 10 H 4.556965 5.048269 4.283604 2.452907 0.000000 11 H 2.782971 4.565633 5.048282 4.284876 2.434649 12 B 1.218481 2.313124 3.528273 3.999331 3.528217 11 12 11 H 0.000000 12 B 2.313111 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 1.277413 -0.720778 -0.000011 2 6 0 1.219863 0.676905 0.000016 3 6 0 0.000136 1.374892 0.000006 4 6 0 -1.219699 0.677168 -0.000031 5 6 0 -1.277558 -0.720536 0.000011 6 1 0 -0.000257 -2.751269 -0.000003 7 1 0 2.282680 -1.159878 -0.000030 8 1 0 2.141934 1.270786 0.000005 9 1 0 0.000271 2.466542 0.000018 10 1 0 -2.141670 1.271202 -0.000002 11 1 0 -2.282953 -1.159344 0.000052 12 5 0 -0.000187 -1.532789 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104306 5.3407749 2.7121382 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3729294633 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Boratabenzene\Borata_ALF_I.chk 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: 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) 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 ints in memory in canonical form, NReq=27462769. SCF Done: E(RB3LYP) = -219.020529842 A.U. after 1 cycles Convg = 0.3546D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27181071. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.11D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.99D-10 3.54D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 2.05D-13 8.91D-08. 1 vectors produced by pass 7 Test12= 5.33D-15 2.56D-09 XBig12= 2.27D-16 3.29D-09. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36650 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23248 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11343 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39453 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86817 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812454 0.574277 -0.037434 -0.031112 -0.011677 -0.026248 2 C 0.574277 4.860652 0.528593 -0.039822 -0.031109 0.001131 3 C -0.037434 0.528593 4.989905 0.528622 -0.037435 0.001585 4 C -0.031112 -0.039822 0.528622 4.860658 0.574248 0.001131 5 C -0.011677 -0.031109 -0.037435 0.574248 4.812407 -0.026243 6 H -0.026248 0.001131 0.001585 0.001131 -0.026243 0.957582 7 H 0.310598 -0.043591 0.008781 0.000831 0.003112 -0.002398 8 H -0.052634 0.322528 -0.070241 0.007298 0.000211 -0.000189 9 H 0.006209 -0.054932 0.339879 -0.054934 0.006209 0.000012 10 H 0.000211 0.007298 -0.070242 0.322529 -0.052632 -0.000189 11 H 0.003113 0.000831 0.008782 -0.043589 0.310597 -0.002399 12 B 0.559817 -0.017495 -0.078069 -0.017498 0.559861 0.320897 7 8 9 10 11 12 1 C 0.310598 -0.052634 0.006209 0.000211 0.003113 0.559817 2 C -0.043591 0.322528 -0.054932 0.007298 0.000831 -0.017495 3 C 0.008781 -0.070241 0.339879 -0.070242 0.008782 -0.078069 4 C 0.000831 0.007298 -0.054934 0.322529 -0.043589 -0.017498 5 C 0.003112 0.000211 0.006209 -0.052632 0.310597 0.559861 6 H -0.002398 -0.000189 0.000012 -0.000189 -0.002399 0.320897 7 H 0.840835 -0.016092 -0.000283 0.000018 -0.000154 -0.060568 8 H -0.016092 0.836218 -0.009966 -0.000270 0.000018 0.009114 9 H -0.000283 -0.009966 0.803976 -0.009966 -0.000283 0.000678 10 H 0.000018 -0.000270 -0.009966 0.836215 -0.016094 0.009115 11 H -0.000154 0.000018 -0.000283 -0.016094 0.840847 -0.060575 12 B -0.060568 0.009114 0.000678 0.009115 -0.060575 3.844707 Mulliken atomic charges: 1 1 C -0.107573 2 C -0.108360 3 C -0.112726 4 C -0.108363 5 C -0.107550 6 H -0.224672 7 H -0.041090 8 H -0.025996 9 H -0.026597 10 H -0.025994 11 H -0.041094 12 B -0.069985 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148663 2 C -0.134356 3 C -0.139323 4 C -0.134357 5 C -0.148644 12 B -0.294656 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C -0.220992 2 C 0.134507 3 C -0.261029 4 C 0.134536 5 C -0.221024 6 H -0.278416 7 H -0.093334 8 H -0.095492 9 H -0.073010 10 H -0.095490 11 H -0.093336 12 B 0.163080 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.314325 2 C 0.039015 3 C -0.334039 4 C 0.039046 5 C -0.314360 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115336 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8813 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9624 ZZ= -41.9733 XY= -0.0008 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4100 YY= -4.6996 ZZ= 3.2896 XY= -0.0008 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 28.3806 ZZZ= 0.0000 XYY= 0.0025 XXY= 4.6533 XXZ= 0.0001 XZZ= 0.0004 YZZ= 2.6200 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7428 YYYY= -431.1107 ZZZZ= -47.1657 XXXY= -0.0026 XXXZ= -0.0005 YYYX= -0.0069 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -124.8704 XXZZ= -70.9407 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0007 N-N= 1.883729294633D+02 E-N=-8.921775586233D+02 KE= 2.169335768779D+02 Exact polarizability: 83.378 0.000 86.199 0.000 0.000 26.847 Approx polarizability: 136.511 0.001 142.512 0.000 0.000 40.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.1331 -0.0005 -0.0001 0.0006 15.0724 18.1749 Low frequencies --- 371.3449 404.2342 565.2519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 371.3449 404.2336 565.2519 Red. masses -- 2.6884 3.2177 5.7647 Frc consts -- 0.2184 0.3098 1.0852 IR Inten -- 2.2999 0.0000 0.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.23 -0.22 0.21 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.22 0.23 0.21 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 0.00 0.14 0.00 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.22 0.23 -0.22 0.00 5 6 0.00 0.00 0.14 0.00 0.00 -0.23 -0.22 -0.21 0.00 6 1 0.00 0.00 -0.62 0.00 0.00 0.00 0.29 0.00 0.00 7 1 0.00 0.00 0.35 0.00 0.00 0.36 -0.34 -0.06 0.00 8 1 0.00 0.00 0.20 0.00 0.00 -0.52 0.31 0.08 0.00 9 1 0.00 0.00 -0.38 0.00 0.00 0.00 -0.21 0.00 0.00 10 1 0.00 0.00 0.20 0.00 0.00 0.52 0.31 -0.08 0.00 11 1 0.00 0.00 0.35 0.00 0.00 -0.36 -0.34 0.06 0.00 12 5 0.00 0.00 -0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.4826 607.7673 710.6172 Red. masses -- 6.2901 1.4155 2.2963 Frc consts -- 1.1977 0.3081 0.6832 IR Inten -- 0.0893 11.3867 3.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 2 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 3 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 4 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 5 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.19 7 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 8 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 0.00 0.32 0.00 0.00 0.00 -0.27 0.00 0.00 -0.58 10 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 11 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 757.2678 814.1637 873.3529 Red. masses -- 1.2409 1.2468 1.4375 Frc consts -- 0.4193 0.4869 0.6460 IR Inten -- 7.4091 0.0000 27.6651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 3 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 7 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 8 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 10 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 11 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 906.3787 917.4098 950.6752 Red. masses -- 3.5399 1.2941 5.9966 Frc consts -- 1.7134 0.6417 3.1931 IR Inten -- 0.1166 0.8666 0.3381 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 2 6 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 3 6 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 4 6 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 5 6 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 6 1 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 7 1 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 -0.01 8 1 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.02 9 1 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 10 1 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 -0.02 11 1 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.02 12 5 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 950.9763 960.1454 1012.2215 Red. masses -- 1.3070 1.1660 2.3536 Frc consts -- 0.6964 0.6333 1.4208 IR Inten -- 0.0001 1.8316 3.9260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.05 0.02 -0.10 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.13 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.13 0.00 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.05 -0.02 -0.10 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 7 1 0.00 0.00 -0.45 0.00 0.00 0.38 -0.14 -0.48 0.00 8 1 0.00 0.00 0.53 0.00 0.00 -0.53 0.31 -0.25 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 10 1 0.00 0.00 -0.53 0.00 0.00 -0.53 -0.31 -0.25 0.00 11 1 0.00 0.00 0.45 0.00 0.00 0.38 0.14 -0.48 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7875 1175.1275 1179.7018 Red. masses -- 1.3622 1.0800 1.1585 Frc consts -- 0.9444 0.8787 0.9499 IR Inten -- 3.3298 0.9542 1.0067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 2 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 3 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 4 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 5 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 6 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 7 1 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 8 1 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 9 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 10 1 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 11 1 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 0.00 12 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.8534 1333.1473 1448.9759 Red. masses -- 2.3667 2.2969 1.9936 Frc consts -- 2.1023 2.4052 2.4661 IR Inten -- 1.3838 30.7162 9.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 2 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 3 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 5 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 6 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 7 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 8 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 9 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 10 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 11 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 12 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1463.0379 1564.4855 1591.8692 Red. masses -- 2.0568 4.1828 4.2860 Frc consts -- 2.5939 6.0321 6.3991 IR Inten -- 13.8499 7.1634 40.1168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 2 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 3 6 0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 0.00 4 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 5 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 6 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 7 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 8 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 9 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 10 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 11 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 12 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2447.0156 3028.3351 3030.3883 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8624 5.8299 5.8571 IR Inten -- 368.1443 108.7230 1.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 2 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 0.00 0.43 -0.19 0.00 -0.47 0.21 0.00 8 1 0.01 0.00 0.00 -0.44 -0.27 0.00 0.41 0.26 0.00 9 1 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.44 -0.27 0.00 0.41 -0.26 0.00 11 1 -0.02 -0.02 0.00 -0.43 -0.19 0.00 -0.47 -0.21 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3060.4918 3061.6267 3115.9818 Red. masses -- 1.0927 1.0884 1.0929 Frc consts -- 6.0305 6.0109 6.2518 IR Inten -- 378.0682 8.4767 113.3942 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 2 6 0.04 0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 4 6 0.04 -0.03 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 5 6 0.04 0.02 0.00 0.04 0.02 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 7 1 -0.44 0.20 0.00 0.48 -0.21 0.00 0.08 -0.04 0.00 8 1 -0.43 -0.28 0.00 0.35 0.23 0.00 0.20 0.12 0.00 9 1 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 0.93 0.00 10 1 -0.43 0.28 0.00 -0.35 0.23 0.00 -0.20 0.12 0.00 11 1 -0.44 -0.20 0.00 -0.48 -0.21 0.00 -0.08 -0.04 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51365 337.91748 665.43113 X 1.00000 -0.00013 0.00000 Y 0.00013 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51043 5.34077 2.71214 Zero-point vibrational energy 246329.7 (Joules/Mol) 58.87422 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.28 581.60 813.27 817.92 874.44 (Kelvin) 1022.42 1089.54 1171.40 1256.56 1304.08 1319.95 1367.81 1368.24 1381.43 1456.36 1560.77 1690.74 1697.33 1766.61 1918.10 2084.75 2104.98 2250.94 2290.34 3520.71 4357.09 4360.05 4403.36 4404.99 4483.20 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098524 Thermal correction to Enthalpy= 0.099468 Thermal correction to Gibbs Free Energy= 0.066176 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954354 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.825 18.841 70.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.363994D-30 -30.438906 -70.088170 Total V=0 0.520168D+13 12.716143 29.280002 Vib (Bot) 0.140932D-42 -42.850991 -98.668052 Vib (Bot) 1 0.489819D+00 -0.309964 -0.713719 Vib (Bot) 2 0.439554D+00 -0.356988 -0.821995 Vib (Bot) 3 0.273553D+00 -0.562958 -1.296259 Vib (Bot) 4 0.271136D+00 -0.566813 -1.305135 Vib (Bot) 5 0.243721D+00 -0.613107 -1.411731 Vib (V=0) 0.201399D+01 0.304058 0.700120 Vib (V=0) 1 0.119994D+01 0.079161 0.182275 Vib (V=0) 2 0.116574D+01 0.066601 0.153355 Vib (V=0) 3 0.106994D+01 0.029359 0.067602 Vib (V=0) 4 0.106878D+01 0.028890 0.066521 Vib (V=0) 5 0.105624D+01 0.023761 0.054713 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971445D+05 4.987418 11.483954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431200 -0.000055458 0.000001064 2 6 -0.000389608 0.000194536 -0.000003487 3 6 0.000095290 0.000132958 -0.000002487 4 6 0.000336884 -0.000251552 0.000009217 5 6 -0.000267043 0.000384247 -0.000002056 6 1 0.000004123 0.000012488 0.000000558 7 1 -0.000131654 0.000009314 0.000000471 8 1 0.000058471 -0.000080955 0.000001277 9 1 -0.000038167 -0.000062362 -0.000000522 10 1 -0.000096300 0.000011656 -0.000001795 11 1 0.000073114 -0.000114633 -0.000001633 12 5 -0.000076311 -0.000180238 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431200 RMS 0.000158146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159573 RMS 0.000068784 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01342 0.01533 0.01783 0.01977 0.02084 Eigenvalues --- 0.02257 0.02693 0.02704 0.03012 0.08581 Eigenvalues --- 0.10517 0.10656 0.11057 0.12588 0.12604 Eigenvalues --- 0.15790 0.17528 0.18778 0.21448 0.24553 Eigenvalues --- 0.29604 0.32641 0.32959 0.33210 0.33244 Eigenvalues --- 0.34422 0.37071 0.42926 0.43422 0.48234 Angle between quadratic step and forces= 18.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032110 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64348 -0.00002 0.00000 -0.00012 -0.00012 2.64336 R2 2.07300 -0.00009 0.00000 -0.00032 -0.00032 2.07267 R3 2.86069 0.00012 0.00000 0.00050 0.00050 2.86119 R4 2.65567 -0.00011 0.00000 -0.00029 -0.00029 2.65538 R5 2.07260 0.00005 0.00000 0.00025 0.00025 2.07285 R6 2.65560 -0.00009 0.00000 -0.00022 -0.00022 2.65538 R7 2.06292 -0.00007 0.00000 -0.00029 -0.00029 2.06263 R8 2.64354 -0.00003 0.00000 -0.00018 -0.00018 2.64336 R9 2.07260 0.00005 0.00000 0.00025 0.00025 2.07285 R10 2.07300 -0.00009 0.00000 -0.00032 -0.00032 2.07267 R11 2.86057 0.00015 0.00000 0.00062 0.00062 2.86119 R12 2.30259 -0.00001 0.00000 -0.00006 -0.00006 2.30253 A1 2.02377 0.00014 0.00000 0.00101 0.00101 2.02478 A2 2.09581 -0.00007 0.00000 -0.00034 -0.00034 2.09547 A3 2.16360 -0.00007 0.00000 -0.00067 -0.00067 2.16293 A4 2.13171 0.00015 0.00000 0.00075 0.00075 2.13246 A5 2.10184 -0.00016 0.00000 -0.00110 -0.00110 2.10075 A6 2.04963 0.00001 0.00000 0.00035 0.00035 2.04998 A7 2.10226 -0.00011 0.00000 -0.00067 -0.00067 2.10159 A8 2.09044 0.00006 0.00000 0.00036 0.00036 2.09080 A9 2.09048 0.00005 0.00000 0.00031 0.00031 2.09080 A10 2.13173 0.00014 0.00000 0.00073 0.00073 2.13246 A11 2.04966 0.00001 0.00000 0.00031 0.00031 2.04998 A12 2.10179 -0.00015 0.00000 -0.00104 -0.00104 2.10075 A13 2.02370 0.00014 0.00000 0.00108 0.00108 2.02478 A14 2.09581 -0.00007 0.00000 -0.00034 -0.00034 2.09547 A15 2.16368 -0.00007 0.00000 -0.00074 -0.00074 2.16293 A16 2.00904 -0.00004 0.00000 -0.00012 -0.00012 2.00892 A17 2.13702 0.00002 0.00000 0.00011 0.00011 2.13713 A18 2.13712 0.00002 0.00000 0.00001 0.00001 2.13713 D1 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -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 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D14 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D15 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 3.14152 0.00000 0.00000 0.00008 0.00008 3.14159 D18 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D20 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D23 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D24 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-7.184243D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.5138 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4053 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4053 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0916 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0968 -DE/DX = 0.0001 ! ! R10 R(5,11) 1.097 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.5137 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,7) 115.9535 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 120.0812 -DE/DX = -0.0001 ! ! A3 A(7,1,12) 123.9653 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.1381 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 120.4267 -DE/DX = -0.0002 ! ! A6 A(3,2,8) 117.4352 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4509 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 119.7732 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 119.7759 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.1393 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 117.4371 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.4236 -DE/DX = -0.0002 ! ! A13 A(4,5,11) 115.9494 -DE/DX = 0.0001 ! ! A14 A(4,5,12) 120.0809 -DE/DX = -0.0001 ! ! A15 A(11,5,12) 123.9696 -DE/DX = -0.0001 ! ! A16 A(1,12,5) 115.1096 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.4423 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.4481 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.9983 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0007 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0001 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0015 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) -179.9991 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) -179.9992 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9994 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9976 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0017 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.998 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.9972 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0027 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) 179.9956 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.0042 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0012 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) -179.9986 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0017 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) -179.9977 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) -179.9981 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d,p)|C5H6B1(1-)|ALF10|26-Feb-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) F req||Boratabenzene||-1,1|C,2.7022664722,-0.5736812253,0.0005280526|C,3 .3511999332,0.6655589972,-0.0000284228|C,2.6438109297,1.8798569966,-0. 001038724|C,1.2385397916,1.88544847,-0.0015293028|C,0.489646294,0.7038 891094,-0.0009730035|H,0.5805892939,-1.6934222227,0.0005713104|H,3.353 3528048,-1.4565498386,0.0012803744|H,4.4466735145,0.7189014289,0.00027 7428|H,3.1896996503,2.8252166094,-0.0014555899|H,0.7370521886,2.860854 635,-0.0022829863|H,-0.600461632,0.8265071409,-0.0013591582|B,1.189831 4391,-0.6381883008,0.000099022||Version=EM64W-G09RevC.01|State=1-A|HF= -219.0205298|RMSD=3.546e-009|RMSF=1.581e-004|ZeroPoint=0.093822|Therma 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 11:10:05 2013.