Entering Link 1 = C:\G09W\l1.exe PID= 4044. 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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Boratabenzene\Boratabenzene_op timisation.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Boratabenzene_optimisation -------------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -0.65574 -0.60656 0. C 0.73942 -0.60656 0. C 1.43696 0.60119 0. C 0.73931 1.8097 -0.0012 C -0.65552 1.80962 -0.00168 H -1.2055 -1.55887 0.00045 H 1.28893 -1.55907 0.00132 H 2.53664 0.60127 0.00063 H 1.28951 2.76185 -0.00126 H -1.20564 2.76191 -0.00263 H -2.45272 0.6016 -0.00086 B -1.35312 0.60142 -0.00068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,10) 120.0113 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0047 estimate D2E/DX2 ! ! A15 A(10,5,12) 119.984 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,11) 120.008 estimate D2E/DX2 ! ! A18 A(5,12,11) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,12,5) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,12,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,10) -179.9995 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0131 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0311 estimate D2E/DX2 ! ! D20 D(9,4,5,12) -179.9563 estimate D2E/DX2 ! ! D21 D(4,5,12,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 179.9881 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655738 -0.606557 0.000000 2 6 0 0.739422 -0.606557 0.000000 3 6 0 1.436960 0.601194 0.000000 4 6 0 0.739306 1.809703 -0.001199 5 6 0 -0.655519 1.809625 -0.001678 6 1 0 -1.205497 -1.558874 0.000450 7 1 0 1.288930 -1.559070 0.001315 8 1 0 2.536640 0.601274 0.000634 9 1 0 1.289506 2.761846 -0.001258 10 1 0 -1.205641 2.761906 -0.002631 11 1 0 -2.452724 0.601602 -0.000862 12 5 0 -1.353120 0.601419 -0.000682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 3.413102 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.889745 3.413024 2.165678 1.099680 2.165606 10 H 3.413055 3.889707 3.413506 2.165528 1.099761 11 H 2.165365 3.413128 3.889684 3.412999 2.165471 12 B 1.394829 2.416183 2.790080 2.416236 1.395138 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 2.165331 3.412938 3.889760 3.413344 2.165516 11 12 11 H 0.000000 12 B 1.099604 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 -1.207624 0.732308 0.000017 2 6 0 -1.208390 -0.662851 -0.000363 3 6 0 -0.001022 -1.361052 0.000191 4 6 0 1.207870 -0.664062 -0.000074 5 6 0 1.208558 0.730763 -0.000173 6 1 0 -2.159640 1.282590 0.000030 7 1 0 -2.161205 -1.211837 0.000216 8 1 0 -0.001546 -2.460732 0.000526 9 1 0 2.159711 -1.214784 0.000304 10 1 0 2.161141 1.280363 -0.000390 11 1 0 0.001521 2.528631 0.000388 12 5 0 0.000734 1.429027 0.000268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8140624 5.6865081 2.8747891 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 193.2963926016 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) = -218.990484787 A.U. after 13 cycles Convg = 0.6219D-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 -9.97843 -9.97267 -9.92654 -9.92646 Alpha occ. eigenvalues -- -6.41792 -0.60866 -0.51529 -0.46281 -0.36601 Alpha occ. eigenvalues -- -0.32538 -0.29239 -0.20253 -0.20049 -0.19564 Alpha occ. eigenvalues -- -0.17094 -0.13554 -0.08229 -0.07981 -0.03040 Alpha occ. eigenvalues -- 0.00521 Alpha virt. eigenvalues -- 0.21968 0.24655 0.27080 0.31948 0.33856 Alpha virt. eigenvalues -- 0.35378 0.35583 0.39649 0.45098 0.47658 Alpha virt. eigenvalues -- 0.50462 0.51395 0.52188 0.61151 0.62496 Alpha virt. eigenvalues -- 0.66471 0.68062 0.73516 0.76497 0.78901 Alpha virt. eigenvalues -- 0.80342 0.80733 0.81698 0.86494 0.87189 Alpha virt. eigenvalues -- 0.92424 0.92998 0.95036 1.00219 1.00370 Alpha virt. eigenvalues -- 1.02527 1.03062 1.05152 1.09423 1.11592 Alpha virt. eigenvalues -- 1.13047 1.21520 1.28011 1.28645 1.30306 Alpha virt. eigenvalues -- 1.34168 1.41544 1.41770 1.41779 1.49937 Alpha virt. eigenvalues -- 1.57016 1.60058 1.62213 1.62583 1.64693 Alpha virt. eigenvalues -- 1.75693 1.88673 1.93456 2.08618 2.10871 Alpha virt. eigenvalues -- 2.14634 2.15708 2.15772 2.15956 2.21429 Alpha virt. eigenvalues -- 2.21774 2.26117 2.27404 2.44468 2.51905 Alpha virt. eigenvalues -- 2.52591 2.55131 2.56268 2.58509 2.60119 Alpha virt. eigenvalues -- 2.60798 2.60840 2.61884 2.68005 2.69336 Alpha virt. eigenvalues -- 2.69975 2.74892 2.79025 2.79056 2.85952 Alpha virt. eigenvalues -- 2.96847 2.99575 3.04001 3.19412 3.25198 Alpha virt. eigenvalues -- 3.28524 3.40820 3.42365 3.46382 3.55331 Alpha virt. eigenvalues -- 3.70012 3.72906 3.89477 4.19765 4.42319 Alpha virt. eigenvalues -- 4.42822 4.66762 4.70835 5.01068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677781 0.587514 -0.026873 -0.035798 -0.008259 0.313666 2 C 0.587514 4.887798 0.513112 -0.039009 -0.035818 -0.046683 3 C -0.026873 0.513112 5.033659 0.512777 -0.026839 0.009262 4 C -0.035798 -0.039009 0.512777 4.887960 0.587805 0.001083 5 C -0.008259 -0.035818 -0.026839 0.587805 4.677977 0.004351 6 H 0.313666 -0.046683 0.009262 0.001083 0.004351 0.861507 7 H -0.054872 0.320958 -0.075852 0.007527 0.000244 -0.015313 8 H 0.005775 -0.055971 0.341896 -0.055946 0.005773 -0.000264 9 H 0.000245 0.007525 -0.075788 0.320940 -0.054878 0.000023 10 H 0.004344 0.001084 0.009247 -0.046706 0.313656 -0.000327 11 H -0.028504 0.001281 0.003301 0.001275 -0.028547 -0.007006 12 B 0.591135 -0.015652 -0.109779 -0.015666 0.590757 -0.069694 7 8 9 10 11 12 1 C -0.054872 0.005775 0.000245 0.004344 -0.028504 0.591135 2 C 0.320958 -0.055971 0.007525 0.001084 0.001281 -0.015652 3 C -0.075852 0.341896 -0.075788 0.009247 0.003301 -0.109779 4 C 0.007527 -0.055946 0.320940 -0.046706 0.001275 -0.015666 5 C 0.000244 0.005773 -0.054878 0.313656 -0.028547 0.590757 6 H -0.015313 -0.000264 0.000023 -0.000327 -0.007006 -0.069694 7 H 0.847078 -0.009859 -0.000212 0.000023 -0.000400 0.012262 8 H -0.009859 0.807314 -0.009834 -0.000264 0.000030 0.001024 9 H -0.000212 -0.009834 0.847011 -0.015302 -0.000400 0.012251 10 H 0.000023 -0.000264 -0.015302 0.861447 -0.007002 -0.069622 11 H -0.000400 0.000030 -0.000400 -0.007002 0.960453 0.304887 12 B 0.012262 0.001024 0.012251 -0.069622 0.304887 3.961829 Mulliken atomic charges: 1 1 C -0.026153 2 C -0.126139 3 C -0.108123 4 C -0.126242 5 C -0.026221 6 H -0.050606 7 H -0.031584 8 H -0.029674 9 H -0.031580 10 H -0.050577 11 H -0.199369 12 B -0.193732 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076759 2 C -0.157723 3 C -0.137797 4 C -0.157822 5 C -0.076799 12 B -0.393100 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 475.7424 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -2.5869 Z= 0.0003 Tot= 2.5869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5137 YY= -48.7394 ZZ= -41.3525 XY= -0.0022 XZ= -0.0002 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0215 YY= -4.2042 ZZ= 3.1827 XY= -0.0022 XZ= -0.0002 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0102 YYY= -22.0110 ZZZ= 0.0001 XYY= -0.0054 XXY= -3.4190 XXZ= 0.0015 XZZ= -0.0008 YZZ= -1.7058 YYZ= -0.0013 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5671 YYYY= -394.6134 ZZZZ= -45.8844 XXXY= -0.0049 XXXZ= -0.0014 YYYX= -0.0284 YYYZ= -0.0127 ZZZX= -0.0002 ZZZY= -0.0021 XXYY= -117.3955 XXZZ= -67.1743 YYZZ= -68.6453 XXYZ= -0.0029 YYXZ= -0.0006 ZZXY= -0.0003 N-N= 1.932963926016D+02 E-N=-9.027826305049D+02 KE= 2.176217195770D+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 0.037978619 -0.075105560 0.000023160 2 6 -0.002388972 -0.014636364 0.000120157 3 6 0.018479967 0.000400373 -0.000042154 4 6 -0.001960692 0.014204882 0.000025857 5 6 0.037685065 0.075012263 -0.000047765 6 1 0.008273421 -0.003996648 0.000003209 7 1 0.002651809 0.003607889 -0.000036673 8 1 -0.004545781 -0.000002898 -0.000009479 9 1 0.002592386 -0.003603184 -0.000013727 10 1 0.008327647 0.003931703 0.000005068 11 1 -0.069209379 0.000006919 -0.000001600 12 5 -0.037884088 0.000180625 -0.000026054 ------------------------------------------------------------------- Cartesian Forces: Max 0.075105560 RMS 0.024354039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093201207 RMS 0.021357732 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02154 0.02154 0.02156 0.02262 Eigenvalues --- 0.02395 0.02444 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 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=-5.33866085D-02 EMin= 2.15239622D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06525980 RMS(Int)= 0.00115913 Iteration 2 RMS(Cart)= 0.00150526 RMS(Int)= 0.00022323 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00734 0.00000 0.01228 0.01227 2.64874 R2 2.07796 -0.00068 0.00000 -0.00149 -0.00149 2.07647 R3 2.63584 0.09320 0.00000 0.16154 0.16187 2.79772 R4 2.63562 0.01519 0.00000 0.01938 0.01904 2.65466 R5 2.07805 -0.00180 0.00000 -0.00399 -0.00399 2.07406 R6 2.63697 0.01473 0.00000 0.01866 0.01831 2.65529 R7 2.07809 -0.00455 0.00000 -0.01007 -0.01007 2.06803 R8 2.63584 0.00749 0.00000 0.01249 0.01248 2.64831 R9 2.07809 -0.00182 0.00000 -0.00404 -0.00404 2.07406 R10 2.07825 -0.00076 0.00000 -0.00169 -0.00169 2.07656 R11 2.63643 0.09299 0.00000 0.16134 0.16168 2.79810 R12 2.07795 0.06921 0.00000 0.15326 0.15326 2.23121 A1 2.09435 -0.00754 0.00000 -0.03808 -0.03825 2.05609 A2 2.09437 -0.00396 0.00000 -0.00102 -0.00068 2.09369 A3 2.09447 0.01150 0.00000 0.03911 0.03894 2.13341 A4 2.09455 0.00948 0.00000 0.01857 0.01822 2.11276 A5 2.09406 -0.00048 0.00000 0.00798 0.00816 2.10222 A6 2.09458 -0.00900 0.00000 -0.02655 -0.02638 2.06820 A7 2.09429 0.01338 0.00000 0.01937 0.01867 2.11297 A8 2.09462 -0.00669 0.00000 -0.00970 -0.00935 2.08527 A9 2.09427 -0.00669 0.00000 -0.00967 -0.00933 2.08495 A10 2.09429 0.00954 0.00000 0.01867 0.01831 2.11260 A11 2.09407 -0.00897 0.00000 -0.02638 -0.02620 2.06786 A12 2.09483 -0.00056 0.00000 0.00772 0.00789 2.10272 A13 2.09459 -0.00757 0.00000 -0.03816 -0.03832 2.05627 A14 2.09448 -0.00394 0.00000 -0.00101 -0.00067 2.09381 A15 2.09411 0.01150 0.00000 0.03917 0.03900 2.13311 A16 2.09440 -0.02450 0.00000 -0.05457 -0.05385 2.04055 A17 2.09453 0.01225 0.00000 0.02727 0.02691 2.12144 A18 2.09426 0.01226 0.00000 0.02731 0.02694 2.12120 D1 -3.14112 -0.00002 0.00000 -0.00020 -0.00020 -3.14132 D2 -0.00091 0.00002 0.00000 0.00022 0.00022 -0.00069 D3 0.00056 -0.00002 0.00000 -0.00020 -0.00020 0.00037 D4 3.14078 0.00001 0.00000 0.00022 0.00022 3.14100 D5 0.00026 -0.00001 0.00000 -0.00009 -0.00009 0.00017 D6 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D7 -3.14124 -0.00001 0.00000 -0.00009 -0.00008 -3.14132 D8 -0.00010 0.00001 0.00000 0.00009 0.00009 -0.00001 D9 -0.00099 0.00002 0.00000 0.00033 0.00033 -0.00066 D10 3.14093 0.00002 0.00000 0.00025 0.00025 3.14118 D11 -3.14120 -0.00002 0.00000 -0.00012 -0.00011 -3.14132 D12 0.00072 -0.00002 0.00000 -0.00020 -0.00019 0.00052 D13 0.00060 -0.00002 0.00000 -0.00020 -0.00020 0.00039 D14 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D15 -3.14132 -0.00002 0.00000 -0.00013 -0.00012 -3.14145 D16 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00022 D17 -3.14158 0.00001 0.00000 0.00005 0.00005 -3.14154 D18 0.00023 0.00000 0.00000 -0.00006 -0.00007 0.00016 D19 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D20 -3.14083 -0.00002 0.00000 -0.00023 -0.00023 -3.14106 D21 -0.00066 0.00003 0.00000 0.00023 0.00023 -0.00043 D22 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D23 3.14116 0.00002 0.00000 0.00012 0.00012 3.14127 D24 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.093201 0.000450 NO RMS Force 0.021358 0.000300 NO Maximum Displacement 0.295100 0.001800 NO RMS Displacement 0.064923 0.001200 NO Predicted change in Energy=-2.858447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653755 -0.660338 0.000058 2 6 0 0.747362 -0.621688 0.000182 3 6 0 1.438520 0.601313 -0.000021 4 6 0 0.747381 1.824703 -0.001154 5 6 0 -0.653514 1.863330 -0.001646 6 1 0 -1.139325 -1.646049 0.000493 7 1 0 1.329436 -1.552169 0.001349 8 1 0 2.532872 0.601409 0.000479 9 1 0 1.329908 2.754899 -0.001297 10 1 0 -1.139291 2.848993 -0.002590 11 1 0 -2.608884 0.601654 -0.000999 12 5 0 -1.428180 0.601449 -0.000764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401651 0.000000 3 C 2.443231 1.404788 0.000000 4 C 2.852825 2.446391 1.405118 0.000000 5 C 2.523669 2.852678 2.443214 1.401427 0.000000 6 H 1.098819 2.146836 3.419930 3.950415 3.542846 7 H 2.174491 1.097546 2.156244 3.426669 3.949397 8 H 3.427331 2.164258 1.094352 2.164354 3.427172 9 H 3.949527 3.426470 2.156323 1.097544 2.174594 10 H 3.542762 3.950329 3.420115 2.146789 1.098869 11 H 2.327048 3.572248 4.047404 3.572165 2.327079 12 B 1.480487 2.495807 2.866700 2.495879 1.480693 6 7 8 9 10 6 H 0.000000 7 H 2.470545 0.000000 8 H 4.305357 2.467014 0.000000 9 H 5.046331 4.307069 2.466707 0.000000 10 H 4.495043 5.046272 4.305395 2.470991 0.000000 11 H 2.685475 4.488800 5.141756 4.488936 2.685189 12 B 2.265985 3.498932 3.961052 3.499199 2.266035 11 12 11 H 0.000000 12 B 1.180704 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 -1.262073 0.724493 0.000004 2 6 0 -1.222894 -0.676610 -0.000239 3 6 0 0.000368 -1.367306 0.000130 4 6 0 1.223497 -0.675705 -0.000043 5 6 0 1.261596 0.725205 -0.000120 6 1 0 -2.247967 1.209690 -0.000042 7 1 0 -2.153156 -1.259035 0.000182 8 1 0 0.000877 -2.461658 0.000325 9 1 0 2.153913 -1.257880 0.000232 10 1 0 2.247076 1.211354 -0.000311 11 1 0 -0.000819 2.680098 0.000283 12 5 0 -0.000578 1.499394 0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6007251 5.3963407 2.7483169 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 189.4211366785 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) = -219.018058880 A.U. after 12 cycles Convg = 0.3749D-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 0.010542341 -0.016375751 -0.000003998 2 6 -0.004754263 -0.000840795 0.000076059 3 6 0.006579774 0.000168180 -0.000031349 4 6 -0.004540360 0.000634073 0.000022258 5 6 0.010372358 0.016355291 -0.000003752 6 1 0.003735327 -0.000659313 0.000003795 7 1 0.000856513 0.001478735 -0.000025852 8 1 -0.001329929 -0.000011328 -0.000003519 9 1 0.000823542 -0.001461190 -0.000011580 10 1 0.003757019 0.000642242 0.000007244 11 1 -0.018046352 -0.000000860 0.000000539 12 5 -0.007995970 0.000070717 -0.000029846 ------------------------------------------------------------------- Cartesian Forces: Max 0.018046352 RMS 0.005935004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020998500 RMS 0.005113526 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 0.02258 Eigenvalues --- 0.02409 0.02457 0.02567 0.02684 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21777 0.22000 0.22030 0.33432 0.33714 Eigenvalues --- 0.33718 0.33719 0.33721 0.33851 0.41504 Eigenvalues --- 0.42280 0.46129 0.46450 0.46462 0.48315 RFO step: Lambda=-6.96147326D-04 EMin= 2.15242393D-02 Quartic linear search produced a step of 0.41936. Iteration 1 RMS(Cart)= 0.03338843 RMS(Int)= 0.00055909 Iteration 2 RMS(Cart)= 0.00067453 RMS(Int)= 0.00014851 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64874 -0.00122 0.00514 -0.00919 -0.00406 2.64468 R2 2.07647 -0.00106 -0.00063 -0.00380 -0.00443 2.07204 R3 2.79772 0.02100 0.06788 -0.00490 0.06320 2.86092 R4 2.65466 0.00111 0.00798 -0.00837 -0.00061 2.65406 R5 2.07406 -0.00080 -0.00167 -0.00163 -0.00330 2.07076 R6 2.65529 0.00093 0.00768 -0.00858 -0.00113 2.65416 R7 2.06803 -0.00133 -0.00422 -0.00122 -0.00544 2.06259 R8 2.64831 -0.00112 0.00523 -0.00898 -0.00376 2.64455 R9 2.07406 -0.00080 -0.00169 -0.00161 -0.00331 2.07075 R10 2.07656 -0.00108 -0.00071 -0.00383 -0.00453 2.07203 R11 2.79810 0.02091 0.06780 -0.00499 0.06303 2.86113 R12 2.23121 0.01805 0.06427 0.00926 0.07353 2.30474 A1 2.05609 -0.00356 -0.01604 -0.02055 -0.03670 2.01939 A2 2.09369 -0.00045 -0.00029 0.00417 0.00410 2.09779 A3 2.13341 0.00401 0.01633 0.01639 0.03260 2.16601 A4 2.11276 0.00389 0.00764 0.01073 0.01813 2.13089 A5 2.10222 -0.00038 0.00342 0.00179 0.00533 2.10755 A6 2.06820 -0.00351 -0.01106 -0.01252 -0.02346 2.04474 A7 2.11297 0.00061 0.00783 -0.01731 -0.00994 2.10302 A8 2.08527 -0.00032 -0.00392 0.00856 0.00487 2.09014 A9 2.08495 -0.00029 -0.00391 0.00875 0.00507 2.09002 A10 2.11260 0.00391 0.00768 0.01081 0.01826 2.13086 A11 2.06786 -0.00348 -0.01099 -0.01231 -0.02318 2.04468 A12 2.10272 -0.00043 0.00331 0.00149 0.00492 2.10764 A13 2.05627 -0.00356 -0.01607 -0.02058 -0.03676 2.01950 A14 2.09381 -0.00046 -0.00028 0.00406 0.00400 2.09781 A15 2.13311 0.00403 0.01635 0.01652 0.03276 2.16587 A16 2.04055 -0.00749 -0.02258 -0.01246 -0.03455 2.00600 A17 2.12144 0.00374 0.01128 0.00620 0.01724 2.13867 A18 2.12120 0.00375 0.01130 0.00626 0.01732 2.13852 D1 -3.14132 -0.00001 -0.00008 -0.00067 -0.00075 3.14111 D2 -0.00069 0.00001 0.00009 0.00096 0.00107 0.00038 D3 0.00037 -0.00001 -0.00008 -0.00068 -0.00076 -0.00039 D4 3.14100 0.00001 0.00009 0.00095 0.00106 -3.14112 D5 0.00017 -0.00001 -0.00004 -0.00026 -0.00030 -0.00013 D6 3.14148 0.00000 0.00003 0.00025 0.00027 -3.14143 D7 -3.14132 -0.00001 -0.00004 -0.00027 -0.00030 3.14156 D8 -0.00001 0.00000 0.00004 0.00024 0.00027 0.00026 D9 -0.00066 0.00002 0.00014 0.00120 0.00134 0.00068 D10 3.14118 0.00001 0.00010 0.00089 0.00099 -3.14102 D11 -3.14132 -0.00001 -0.00005 -0.00040 -0.00043 3.14144 D12 0.00052 -0.00001 -0.00008 -0.00072 -0.00079 -0.00026 D13 0.00039 -0.00001 -0.00009 -0.00072 -0.00081 -0.00042 D14 -3.14156 0.00000 -0.00001 -0.00011 -0.00013 3.14149 D15 -3.14145 -0.00001 -0.00005 -0.00041 -0.00045 3.14129 D16 -0.00022 0.00000 0.00002 0.00021 0.00022 0.00001 D17 -3.14154 0.00000 0.00002 0.00008 0.00009 -3.14145 D18 0.00016 0.00000 -0.00003 -0.00025 -0.00028 -0.00012 D19 0.00043 -0.00001 -0.00005 -0.00055 -0.00061 -0.00018 D20 -3.14106 -0.00001 -0.00010 -0.00087 -0.00097 3.14115 D21 -0.00043 0.00001 0.00010 0.00072 0.00080 0.00037 D22 3.14144 0.00000 0.00002 0.00021 0.00024 -3.14151 D23 3.14127 0.00001 0.00005 0.00038 0.00041 -3.14150 D24 -0.00004 0.00000 -0.00002 -0.00013 -0.00016 -0.00020 Item Value Threshold Converged? Maximum Force 0.020998 0.000450 NO RMS Force 0.005114 0.000300 NO Maximum Displacement 0.149703 0.001800 NO RMS Displacement 0.033294 0.001200 NO Predicted change in Energy=-1.772451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654395 -0.674927 0.000180 2 6 0 0.743947 -0.617905 0.000852 3 6 0 1.440998 0.601376 -0.000087 4 6 0 0.744064 1.820786 -0.000935 5 6 0 -0.654206 1.877920 -0.001378 6 1 0 -1.089283 -1.681473 0.000553 7 1 0 1.342187 -1.535994 0.001336 8 1 0 2.532473 0.601377 -0.000055 9 1 0 1.342461 2.738765 -0.001546 10 1 0 -1.089126 2.884444 -0.002178 11 1 0 -2.688104 0.601648 -0.001554 12 5 0 -1.468489 0.601490 -0.001100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399504 0.000000 3 C 2.453492 1.404468 0.000000 4 C 2.860817 2.438692 1.404521 0.000000 5 C 2.552847 2.860766 2.453456 1.399437 0.000000 6 H 1.096477 2.119412 3.407891 3.953098 3.585885 7 H 2.174344 1.095800 2.139653 3.409652 3.954794 8 H 3.432940 2.164596 1.091474 2.164570 3.432854 9 H 3.954837 3.409613 2.139660 1.095794 2.174336 10 H 3.585822 3.953051 3.407922 2.119423 1.096470 11 H 2.401170 3.642291 4.129102 3.642263 2.401168 12 B 1.513932 2.526222 2.909488 2.526277 1.514045 6 7 8 9 10 6 H 0.000000 7 H 2.435818 0.000000 8 H 4.281181 2.446454 0.000000 9 H 5.044986 4.274760 2.446336 0.000000 10 H 4.565917 5.044954 4.281165 2.435947 0.000000 11 H 2.787270 4.562100 5.220577 4.562096 2.787093 12 B 2.314242 3.531110 4.000962 3.531202 2.314259 11 12 11 H 0.000000 12 B 1.219615 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 -1.276637 0.720547 0.000003 2 6 0 -1.219125 -0.677774 0.000242 3 6 0 0.000402 -1.374398 -0.000131 4 6 0 1.219568 -0.677036 0.000056 5 6 0 1.276211 0.721254 0.000121 6 1 0 -2.283335 1.155082 -0.000139 7 1 0 -2.137003 -1.276336 -0.000078 8 1 0 0.000785 -2.465872 -0.000466 9 1 0 2.137757 -1.275111 -0.000153 10 1 0 2.282582 1.156527 0.000128 11 1 0 -0.000774 2.754704 -0.000209 12 5 0 -0.000505 1.535089 -0.000165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042208 5.3479738 2.7124863 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 188.3925272673 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) = -219.020508580 A.U. after 11 cycles Convg = 0.8273D-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 0.000834266 -0.000974921 0.000009367 2 6 -0.000525238 0.001164887 -0.000074673 3 6 0.000457222 0.000023525 0.000035606 4 6 -0.000486744 -0.001193411 -0.000025620 5 6 0.000771926 0.000932954 -0.000011703 6 1 -0.000563425 -0.000109876 0.000006771 7 1 -0.000350261 -0.000984454 0.000017279 8 1 0.000102904 -0.000005815 0.000010786 9 1 -0.000352698 0.000991011 0.000005590 10 1 -0.000557534 0.000117606 0.000002212 11 1 0.000565661 -0.000004031 -0.000007006 12 5 0.000103922 0.000042524 0.000031390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193411 RMS 0.000522317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000961436 RMS 0.000391433 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 4.4616D-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 --- 0.21450 0.22000 0.22055 0.30280 0.33713 Eigenvalues --- 0.33718 0.33719 0.33733 0.33787 0.39370 Eigenvalues --- 0.42268 0.45163 0.46450 0.46462 0.47025 RFO step: Lambda=-3.21724669D-05 EMin= 2.15245274D-02 Quartic linear search produced a step of -0.03700. Iteration 1 RMS(Cart)= 0.00287753 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64468 -0.00056 0.00015 -0.00129 -0.00114 2.64354 R2 2.07204 0.00032 0.00016 0.00079 0.00096 2.07300 R3 2.86092 0.00005 -0.00234 0.00199 -0.00035 2.86057 R4 2.65406 0.00070 0.00002 0.00151 0.00154 2.65560 R5 2.07076 0.00063 0.00012 0.00171 0.00183 2.07260 R6 2.65416 0.00068 0.00004 0.00146 0.00151 2.65567 R7 2.06259 0.00010 0.00020 0.00013 0.00033 2.06292 R8 2.64455 -0.00053 0.00014 -0.00121 -0.00107 2.64348 R9 2.07075 0.00064 0.00012 0.00172 0.00185 2.07260 R10 2.07203 0.00033 0.00017 0.00080 0.00097 2.07300 R11 2.86113 0.00000 -0.00233 0.00189 -0.00044 2.86069 R12 2.30474 -0.00057 -0.00272 0.00058 -0.00214 2.30260 A1 2.01939 0.00069 0.00136 0.00295 0.00431 2.02370 A2 2.09779 -0.00041 -0.00015 -0.00183 -0.00198 2.09581 A3 2.16601 -0.00029 -0.00121 -0.00113 -0.00233 2.16368 A4 2.13089 0.00019 -0.00067 0.00151 0.00084 2.13173 A5 2.10755 -0.00095 -0.00020 -0.00556 -0.00576 2.10179 A6 2.04474 0.00077 0.00087 0.00406 0.00492 2.04966 A7 2.10302 -0.00026 0.00037 -0.00113 -0.00076 2.10226 A8 2.09014 0.00012 -0.00018 0.00053 0.00035 2.09049 A9 2.09002 0.00014 -0.00019 0.00061 0.00042 2.09044 A10 2.13086 0.00019 -0.00068 0.00153 0.00085 2.13171 A11 2.04468 0.00077 0.00086 0.00409 0.00495 2.04963 A12 2.10764 -0.00096 -0.00018 -0.00562 -0.00580 2.10184 A13 2.01950 0.00069 0.00136 0.00291 0.00427 2.02377 A14 2.09781 -0.00041 -0.00015 -0.00184 -0.00200 2.09581 A15 2.16587 -0.00028 -0.00121 -0.00106 -0.00227 2.16360 A16 2.00600 0.00070 0.00128 0.00177 0.00305 2.00904 A17 2.13867 -0.00036 -0.00064 -0.00092 -0.00155 2.13712 A18 2.13852 -0.00035 -0.00064 -0.00086 -0.00150 2.13702 D1 3.14111 0.00001 0.00003 0.00063 0.00066 -3.14142 D2 0.00038 -0.00001 -0.00004 -0.00042 -0.00045 -0.00007 D3 -0.00039 0.00001 0.00003 0.00051 0.00054 0.00015 D4 -3.14112 -0.00001 -0.00004 -0.00054 -0.00057 3.14149 D5 -0.00013 0.00000 0.00001 0.00013 0.00015 0.00002 D6 -3.14143 0.00000 -0.00001 -0.00015 -0.00016 -3.14159 D7 3.14156 0.00000 0.00001 0.00000 0.00002 3.14158 D8 0.00026 -0.00001 -0.00001 -0.00028 -0.00029 -0.00003 D9 0.00068 -0.00002 -0.00005 -0.00089 -0.00094 -0.00026 D10 -3.14102 -0.00002 -0.00004 -0.00072 -0.00076 3.14140 D11 3.14144 0.00000 0.00002 0.00012 0.00013 3.14157 D12 -0.00026 0.00001 0.00003 0.00029 0.00032 0.00005 D13 -0.00042 0.00001 0.00003 0.00059 0.00062 0.00020 D14 3.14149 0.00000 0.00000 0.00018 0.00018 -3.14151 D15 3.14129 0.00001 0.00002 0.00042 0.00044 -3.14146 D16 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D17 -3.14145 -0.00001 0.00000 -0.00024 -0.00024 3.14150 D18 -0.00012 0.00000 0.00001 0.00007 0.00008 -0.00003 D19 -0.00018 0.00000 0.00002 0.00019 0.00021 0.00003 D20 3.14115 0.00001 0.00004 0.00050 0.00053 -3.14150 D21 0.00037 -0.00001 -0.00003 -0.00042 -0.00045 -0.00007 D22 -3.14151 0.00000 -0.00001 -0.00013 -0.00014 3.14154 D23 -3.14150 0.00000 -0.00002 -0.00008 -0.00010 3.14159 D24 -0.00020 0.00001 0.00001 0.00020 0.00021 0.00001 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.008366 0.001800 NO RMS Displacement 0.002878 0.001200 NO Predicted change in Energy=-1.915708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653266 -0.675989 0.000085 2 6 0 0.744447 -0.618346 0.000403 3 6 0 1.442362 0.601380 -0.000024 4 6 0 0.744564 1.821214 -0.001113 5 6 0 -0.653111 1.878981 -0.001572 6 1 0 -1.092228 -1.681316 0.000644 7 1 0 1.338340 -1.540408 0.001240 8 1 0 2.534012 0.601346 0.000426 9 1 0 1.338587 2.743192 -0.001481 10 1 0 -1.092056 2.884316 -0.002335 11 1 0 -2.683802 0.601629 -0.001246 12 5 0 -1.465320 0.601508 -0.000937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398901 0.000000 3 C 2.454247 1.405282 0.000000 4 C 2.861810 2.439561 1.405318 0.000000 5 C 2.554971 2.861785 2.454236 1.398869 0.000000 6 H 1.096982 2.122094 3.410989 3.954937 3.587275 7 H 2.171109 1.096771 2.144312 3.413660 3.957032 8 H 3.433705 2.165685 1.091650 2.165688 3.433673 9 H 3.957055 3.413641 2.144326 1.096771 2.171111 10 H 3.587243 3.954920 3.411023 2.122112 1.096983 11 H 2.399039 3.638851 4.126165 3.638830 2.399027 12 B 1.513748 2.524108 2.907682 2.524137 1.513810 6 7 8 9 10 6 H 0.000000 7 H 2.434649 0.000000 8 H 4.284877 2.452905 0.000000 9 H 5.048281 4.283601 2.452866 0.000000 10 H 4.565633 5.048268 4.284895 2.434736 0.000000 11 H 2.782976 4.556968 5.217815 4.556962 2.782861 12 B 2.313112 3.528217 3.999333 3.528272 2.313123 11 12 11 H 0.000000 12 B 1.218482 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 -1.277551 0.720549 -0.000003 2 6 0 -1.219705 -0.677156 -0.000077 3 6 0 0.000122 -1.374893 0.000061 4 6 0 1.219856 -0.676917 -0.000035 5 6 0 1.277419 0.720766 -0.000029 6 1 0 -2.282942 1.159365 0.000048 7 1 0 -2.141680 -1.271183 -0.000011 8 1 0 0.000247 -2.466543 0.000176 9 1 0 2.141920 -1.270807 0.000004 10 1 0 2.282691 1.159857 -0.000015 11 1 0 -0.000227 2.751271 0.000103 12 5 0 -0.000171 1.532789 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104260 5.3407793 2.7121383 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 188.3729289022 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) = -219.020529839 A.U. after 8 cycles Convg = 0.5506D-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 0.000199280 -0.000423251 -0.000004091 2 6 -0.000049526 0.000417072 0.000023512 3 6 0.000162779 0.000016911 -0.000016253 4 6 -0.000027025 -0.000434262 0.000013235 5 6 0.000168254 0.000401168 -0.000000529 6 1 -0.000062770 0.000120569 -0.000003224 7 1 -0.000038102 -0.000089747 -0.000002941 8 1 -0.000073343 -0.000001986 -0.000004467 9 1 -0.000040666 0.000091301 -0.000000625 10 1 -0.000057543 -0.000118823 -0.000001876 11 1 0.000013555 -0.000002884 0.000000403 12 5 -0.000194893 0.000023932 -0.000003143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434262 RMS 0.000158219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159345 RMS 0.000068768 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=-1.92D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4853D-01 4.3684D-02 Trust test= 1.11D+00 RLast= 1.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02154 0.02156 0.02158 0.02255 Eigenvalues --- 0.02421 0.02468 0.02561 0.02684 0.13535 Eigenvalues --- 0.15803 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21093 0.22000 0.22104 0.30334 0.33449 Eigenvalues --- 0.33714 0.33719 0.33722 0.34339 0.39357 Eigenvalues --- 0.42275 0.46433 0.46448 0.46568 0.47064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.68338332D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10181 -0.10181 Iteration 1 RMS(Cart)= 0.00033456 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64354 -0.00003 -0.00012 0.00001 -0.00011 2.64344 R2 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R3 2.86057 0.00015 -0.00004 0.00047 0.00043 2.86100 R4 2.65560 -0.00009 0.00016 -0.00036 -0.00021 2.65539 R5 2.07260 0.00005 0.00019 0.00004 0.00022 2.07282 R6 2.65567 -0.00011 0.00015 -0.00040 -0.00025 2.65542 R7 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R8 2.64348 -0.00002 -0.00011 0.00004 -0.00007 2.64341 R9 2.07260 0.00005 0.00019 0.00004 0.00022 2.07282 R10 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R11 2.86069 0.00012 -0.00005 0.00042 0.00037 2.86106 R12 2.30260 -0.00001 -0.00022 0.00019 -0.00002 2.30257 A1 2.02370 0.00014 0.00044 0.00055 0.00099 2.02469 A2 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A3 2.16368 -0.00007 -0.00024 -0.00041 -0.00065 2.16303 A4 2.13173 0.00014 0.00009 0.00061 0.00070 2.13243 A5 2.10179 -0.00015 -0.00059 -0.00046 -0.00105 2.10074 A6 2.04966 0.00001 0.00050 -0.00015 0.00035 2.05002 A7 2.10226 -0.00011 -0.00008 -0.00060 -0.00068 2.10159 A8 2.09049 0.00005 0.00004 0.00029 0.00032 2.09081 A9 2.09044 0.00006 0.00004 0.00031 0.00035 2.09079 A10 2.13171 0.00015 0.00009 0.00062 0.00070 2.13242 A11 2.04963 0.00001 0.00050 -0.00013 0.00037 2.05000 A12 2.10184 -0.00016 -0.00059 -0.00049 -0.00108 2.10076 A13 2.02377 0.00014 0.00043 0.00051 0.00095 2.02472 A14 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A15 2.16360 -0.00007 -0.00023 -0.00037 -0.00061 2.16300 A16 2.00904 -0.00004 0.00031 -0.00035 -0.00004 2.00900 A17 2.13712 0.00002 -0.00016 0.00016 0.00000 2.13712 A18 2.13702 0.00002 -0.00015 0.00020 0.00004 2.13706 D1 -3.14142 -0.00001 0.00007 -0.00032 -0.00025 3.14152 D2 -0.00007 0.00000 -0.00005 0.00013 0.00008 0.00001 D3 0.00015 0.00000 0.00005 -0.00026 -0.00021 -0.00006 D4 3.14149 0.00000 -0.00006 0.00019 0.00013 -3.14157 D5 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D6 -3.14159 0.00000 -0.00002 0.00002 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D8 -0.00003 0.00000 -0.00003 0.00008 0.00005 0.00002 D9 -0.00026 0.00001 -0.00010 0.00046 0.00037 0.00011 D10 3.14140 0.00001 -0.00008 0.00034 0.00026 -3.14152 D11 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14157 D12 0.00005 0.00000 0.00003 -0.00010 -0.00007 -0.00001 D13 0.00020 -0.00001 0.00006 -0.00036 -0.00030 -0.00009 D14 -3.14151 0.00000 0.00002 -0.00013 -0.00011 3.14156 D15 -3.14146 0.00000 0.00004 -0.00023 -0.00019 3.14153 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 3.14150 0.00000 -0.00002 0.00018 0.00016 -3.14153 D18 -0.00003 0.00000 0.00001 0.00006 0.00007 0.00004 D19 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00000 D20 -3.14150 0.00000 0.00005 -0.00017 -0.00012 3.14157 D21 -0.00007 0.00000 -0.00005 0.00013 0.00008 0.00001 D22 3.14154 0.00000 -0.00001 0.00008 0.00006 -3.14158 D23 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14157 D24 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-6.630178D-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(1,6) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.5137 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4053 -DE/DX = -0.0001 ! ! R5 R(2,7) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4053 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0917 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0968 -DE/DX = 0.0001 ! ! R10 R(5,10) 1.097 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.5138 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9494 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 120.0809 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 123.9697 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 122.1393 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 120.4237 -DE/DX = -0.0002 ! ! A6 A(3,2,7) 117.437 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4508 -DE/DX = -0.0001 ! ! A8 A(2,3,8) 119.776 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 119.7732 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 122.1381 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 117.4352 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.4266 -DE/DX = -0.0002 ! ! A13 A(4,5,10) 115.9535 -DE/DX = 0.0001 ! ! A14 A(4,5,12) 120.0812 -DE/DX = -0.0001 ! ! A15 A(10,5,12) 123.9653 -DE/DX = -0.0001 ! ! A16 A(1,12,5) 115.1096 -DE/DX = 0.0 ! ! A17 A(1,12,11) 122.4482 -DE/DX = 0.0 ! ! A18 A(5,12,11) 122.4422 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.01 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0042 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0084 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -180.0058 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.001 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) -180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) -180.0007 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) -0.0017 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.015 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0108 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0011 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0031 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0116 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0045 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0075 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0004 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0055 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) -0.002 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0018 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0053 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) -0.0042 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) -180.0032 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 179.9996 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653266 -0.675989 0.000085 2 6 0 0.744447 -0.618346 0.000403 3 6 0 1.442362 0.601380 -0.000024 4 6 0 0.744564 1.821214 -0.001113 5 6 0 -0.653111 1.878981 -0.001572 6 1 0 -1.092228 -1.681316 0.000644 7 1 0 1.338340 -1.540408 0.001240 8 1 0 2.534012 0.601346 0.000426 9 1 0 1.338587 2.743192 -0.001481 10 1 0 -1.092056 2.884316 -0.002335 11 1 0 -2.683802 0.601629 -0.001246 12 5 0 -1.465320 0.601508 -0.000937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398901 0.000000 3 C 2.454247 1.405282 0.000000 4 C 2.861810 2.439561 1.405318 0.000000 5 C 2.554971 2.861785 2.454236 1.398869 0.000000 6 H 1.096982 2.122094 3.410989 3.954937 3.587275 7 H 2.171109 1.096771 2.144312 3.413660 3.957032 8 H 3.433705 2.165685 1.091650 2.165688 3.433673 9 H 3.957055 3.413641 2.144326 1.096771 2.171111 10 H 3.587243 3.954920 3.411023 2.122112 1.096983 11 H 2.399039 3.638851 4.126165 3.638830 2.399027 12 B 1.513748 2.524108 2.907682 2.524137 1.513810 6 7 8 9 10 6 H 0.000000 7 H 2.434649 0.000000 8 H 4.284877 2.452905 0.000000 9 H 5.048281 4.283601 2.452866 0.000000 10 H 4.565633 5.048268 4.284895 2.434736 0.000000 11 H 2.782976 4.556968 5.217815 4.556962 2.782861 12 B 2.313112 3.528217 3.999333 3.528272 2.313123 11 12 11 H 0.000000 12 B 1.218482 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 -1.277551 0.720549 -0.000003 2 6 0 -1.219705 -0.677156 -0.000077 3 6 0 0.000122 -1.374893 0.000061 4 6 0 1.219856 -0.676917 -0.000035 5 6 0 1.277419 0.720766 -0.000029 6 1 0 -2.282942 1.159365 0.000048 7 1 0 -2.141680 -1.271183 -0.000011 8 1 0 0.000247 -2.466543 0.000176 9 1 0 2.141920 -1.270807 0.000004 10 1 0 2.282691 1.159857 -0.000015 11 1 0 -0.000227 2.751271 0.000103 12 5 0 -0.000171 1.532789 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104260 5.3407793 2.7121383 ********************************************************************** 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 1.11342 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 3.86818 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 4.812408 0.574248 -0.037435 -0.031109 -0.011677 0.310597 2 C 0.574248 4.860657 0.528622 -0.039822 -0.031112 -0.043589 3 C -0.037435 0.528622 4.989906 0.528592 -0.037434 0.008782 4 C -0.031109 -0.039822 0.528592 4.860652 0.574277 0.000831 5 C -0.011677 -0.031112 -0.037434 0.574277 4.812454 0.003113 6 H 0.310597 -0.043589 0.008782 0.000831 0.003113 0.840847 7 H -0.052632 0.322529 -0.070242 0.007298 0.000211 -0.016094 8 H 0.006209 -0.054934 0.339879 -0.054932 0.006209 -0.000283 9 H 0.000211 0.007298 -0.070241 0.322528 -0.052634 0.000018 10 H 0.003112 0.000831 0.008781 -0.043590 0.310598 -0.000154 11 H -0.026243 0.001131 0.001585 0.001131 -0.026248 -0.002399 12 B 0.559861 -0.017497 -0.078069 -0.017495 0.559817 -0.060575 7 8 9 10 11 12 1 C -0.052632 0.006209 0.000211 0.003112 -0.026243 0.559861 2 C 0.322529 -0.054934 0.007298 0.000831 0.001131 -0.017497 3 C -0.070242 0.339879 -0.070241 0.008781 0.001585 -0.078069 4 C 0.007298 -0.054932 0.322528 -0.043590 0.001131 -0.017495 5 C 0.000211 0.006209 -0.052634 0.310598 -0.026248 0.559817 6 H -0.016094 -0.000283 0.000018 -0.000154 -0.002399 -0.060575 7 H 0.836215 -0.009967 -0.000270 0.000018 -0.000189 0.009115 8 H -0.009967 0.803976 -0.009966 -0.000283 0.000012 0.000678 9 H -0.000270 -0.009966 0.836219 -0.016092 -0.000189 0.009114 10 H 0.000018 -0.000283 -0.016092 0.840835 -0.002398 -0.060568 11 H -0.000189 0.000012 -0.000189 -0.002398 0.957583 0.320897 12 B 0.009115 0.000678 0.009114 -0.060568 0.320897 3.844706 Mulliken atomic charges: 1 1 C -0.107551 2 C -0.108363 3 C -0.112727 4 C -0.108360 5 C -0.107573 6 H -0.041094 7 H -0.025994 8 H -0.026597 9 H -0.025996 10 H -0.041089 11 H -0.224672 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148645 2 C -0.134357 3 C -0.139323 4 C -0.134356 5 C -0.148663 12 B -0.294656 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8814 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8465 Z= 0.0001 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9624 ZZ= -41.9733 XY= 0.0007 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4100 YY= -4.6996 ZZ= 3.2896 XY= 0.0007 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -28.3807 ZZZ= 0.0001 XYY= 0.0023 XXY= -4.6533 XXZ= 0.0004 XZZ= 0.0003 YZZ= -2.6200 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7425 YYYY= -431.1112 ZZZZ= -47.1657 XXXY= 0.0025 XXXZ= -0.0003 YYYX= 0.0063 YYYZ= -0.0033 ZZZX= 0.0000 ZZZY= -0.0004 XXYY= -124.8704 XXZZ= -70.9406 YYZZ= -73.2440 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.883729289022D+02 E-N=-8.921775577829D+02 KE= 2.169335766811D+02 1|1|UNPC-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AJG110|25-Feb-2013 |0||# opt b3lyp/6-31g(d,p) geom=connectivity||Boratabenzene_optimisati on||-1,1|C,-0.6532658371,-0.6759893564,0.0000851135|C,0.7444473686,-0. 6183462158,0.0004031908|C,1.442362064,0.601379592,-0.0000237087|C,0.74 45638014,1.8212141006,-0.0011127235|C,-0.6531114223,1.8789806203,-0.00 15720668|H,-1.0922280919,-1.6813162289,0.000643598|H,1.3383400978,-1.5 40407512,0.0012396246|H,2.5340122317,0.6013462194,0.0004257307|H,1.338 5868721,2.7431921307,-0.0014810152|H,-1.0920560395,2.8843157241,-0.002 3349323|H,-2.6838022803,0.6016294223,-0.001246359|B,-1.4653201646,0.60 15080637,-0.000937452||Version=EM64W-G09RevC.01|State=1-A|HF=-219.0205 298|RMSD=5.506e-009|RMSF=1.582e-004|Dipole=1.1198932,-0.0000335,0.0003 725|Quadrupole=-3.4940346,1.0483089,2.4457257,0.0001149,-0.0015974,0.0 008612|PG=C01 [X(C5H6B1)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:32:28 2013.