Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\boratabenzenegk.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Boratabenzene Optimisation -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.11475 -0.86885 0. C 0.28041 -0.86885 0. C 0.97794 0.3389 0. C -1.11454 1.54733 -0.00168 C -1.81214 0.33912 -0.00068 H -1.66451 -1.82117 0.00045 H 0.82991 -1.82137 0.00132 H 2.07762 0.33898 0.00063 H 0.83049 2.49955 -0.00126 H -1.66466 2.49961 -0.00263 H -2.91174 0.33931 -0.00086 B 0.28029 1.54741 -0.0012 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(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 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(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114754 -0.868852 0.000000 2 6 0 0.280406 -0.868852 0.000000 3 6 0 0.977944 0.338899 0.000000 4 6 0 -1.114535 1.547330 -0.001678 5 6 0 -1.812136 0.339124 -0.000682 6 1 0 -1.664513 -1.821169 0.000450 7 1 0 0.829914 -1.821365 0.001315 8 1 0 2.077624 0.338979 0.000634 9 1 0 0.830490 2.499551 -0.001258 10 1 0 -1.664657 2.499611 -0.002631 11 1 0 -2.911740 0.339307 -0.000862 12 5 0 0.280290 1.547408 -0.001199 --------------------------------------------------------------------- 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 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 B 2.790065 2.416260 1.395427 1.394825 2.416236 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 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 B 3.412999 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 -0.000522 -1.360964 0.000006 2 6 0 1.207913 -0.663716 -0.000365 3 6 0 1.208507 0.730995 0.000191 4 6 0 -1.207849 0.731952 -0.000188 5 6 0 -1.208269 -0.663185 0.000252 6 1 0 -0.000771 -2.460575 0.000018 7 1 0 2.159907 -1.214125 0.000219 8 1 0 2.160969 1.280643 0.000532 9 1 0 0.000976 2.528780 0.000299 10 1 0 -2.160258 1.281853 -0.000410 11 1 0 -2.160797 -1.212567 0.000364 12 5 0 0.000258 1.429100 -0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8143288 5.6862656 2.8747922 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2969802604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990543666 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -- -9.97845 -9.97843 -9.97263 -9.92654 -9.92648 Alpha occ. eigenvalues -- -6.41797 -0.60868 -0.51531 -0.46281 -0.36600 Alpha occ. eigenvalues -- -0.32538 -0.29239 -0.20253 -0.20050 -0.19564 Alpha occ. eigenvalues -- -0.17093 -0.13555 -0.08229 -0.07982 -0.03041 Alpha occ. eigenvalues -- 0.00522 Alpha virt. eigenvalues -- 0.21970 0.24655 0.27080 0.31948 0.33857 Alpha virt. eigenvalues -- 0.35380 0.35584 0.39648 0.45098 0.47655 Alpha virt. eigenvalues -- 0.50463 0.51399 0.52190 0.61154 0.62498 Alpha virt. eigenvalues -- 0.66474 0.68065 0.73520 0.76499 0.78904 Alpha virt. eigenvalues -- 0.80339 0.80736 0.81701 0.86493 0.87190 Alpha virt. eigenvalues -- 0.92417 0.92987 0.95036 1.00221 1.00373 Alpha virt. eigenvalues -- 1.02526 1.03059 1.05146 1.09417 1.11595 Alpha virt. eigenvalues -- 1.13054 1.21518 1.28008 1.28641 1.30304 Alpha virt. eigenvalues -- 1.34161 1.41543 1.41765 1.41782 1.49940 Alpha virt. eigenvalues -- 1.57015 1.60057 1.62218 1.62580 1.64694 Alpha virt. eigenvalues -- 1.75694 1.88673 1.93451 2.08624 2.10875 Alpha virt. eigenvalues -- 2.14629 2.15710 2.15762 2.15949 2.21434 Alpha virt. eigenvalues -- 2.21777 2.26103 2.27416 2.44463 2.51911 Alpha virt. eigenvalues -- 2.52590 2.55135 2.56269 2.58494 2.60119 Alpha virt. eigenvalues -- 2.60796 2.60832 2.61885 2.68007 2.69331 Alpha virt. eigenvalues -- 2.69974 2.74898 2.79025 2.79058 2.85955 Alpha virt. eigenvalues -- 2.96846 2.99568 3.04005 3.19416 3.25193 Alpha virt. eigenvalues -- 3.28531 3.40832 3.42366 3.46373 3.55331 Alpha virt. eigenvalues -- 3.70009 3.72905 3.89470 4.19762 4.42319 Alpha virt. eigenvalues -- 4.42822 4.66759 4.70834 5.01066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033611 0.512872 -0.026853 -0.026866 0.513105 0.341892 2 C 0.512872 4.887638 0.587887 -0.035784 -0.039042 -0.055956 3 C -0.026853 0.587887 4.678412 -0.008214 -0.035803 0.005777 4 C -0.026866 -0.035784 -0.008214 4.677912 0.587544 0.005776 5 C 0.513105 -0.039042 -0.035803 0.587544 4.887815 -0.055982 6 H 0.341892 -0.055956 0.005777 0.005776 -0.055982 0.807366 7 H -0.075831 0.320950 -0.054904 0.000244 0.007530 -0.009850 8 H 0.009253 -0.046689 0.313632 0.004338 0.001085 -0.000264 9 H 0.003300 0.001275 -0.028575 -0.028498 0.001279 0.000030 10 H 0.009257 0.001085 0.004347 0.313634 -0.046676 -0.000264 11 H -0.075832 0.007527 0.000244 -0.054864 0.320964 -0.009855 12 B -0.109767 -0.015712 0.590713 0.591169 -0.015730 0.001026 7 8 9 10 11 12 1 C -0.075831 0.009253 0.003300 0.009257 -0.075832 -0.109767 2 C 0.320950 -0.046689 0.001275 0.001085 0.007527 -0.015712 3 C -0.054904 0.313632 -0.028575 0.004347 0.000244 0.590713 4 C 0.000244 0.004338 -0.028498 0.313634 -0.054864 0.591169 5 C 0.007530 0.001085 0.001279 -0.046676 0.320964 -0.015730 6 H -0.009850 -0.000264 0.000030 -0.000264 -0.009855 0.001026 7 H 0.847124 -0.015316 -0.000400 0.000023 -0.000212 0.012256 8 H -0.015316 0.861381 -0.006985 -0.000327 0.000023 -0.069584 9 H -0.000400 -0.006985 0.960558 -0.007006 -0.000400 0.304867 10 H 0.000023 -0.000327 -0.007006 0.861533 -0.015311 -0.069662 11 H -0.000212 0.000023 -0.000400 -0.015311 0.847013 0.012257 12 B 0.012256 -0.069584 0.304867 -0.069662 0.012257 3.961337 Mulliken charges: 1 1 C -0.108143 2 C -0.126049 3 C -0.026663 4 C -0.026394 5 C -0.126087 6 H -0.029695 7 H -0.031614 8 H -0.050548 9 H -0.199446 10 H -0.050634 11 H -0.031557 12 B -0.193169 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137839 2 C -0.157663 3 C -0.077211 4 C -0.077028 5 C -0.157644 12 B -0.392615 Electronic spatial extent (au): = 475.7425 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -2.5872 Z= 0.0002 Tot= 2.5872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5144 YY= -48.7401 ZZ= -41.3523 XY= 0.0008 XZ= 0.0006 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0212 YY= -4.2045 ZZ= 3.1833 XY= 0.0008 XZ= 0.0006 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= -22.0163 ZZZ= 0.0007 XYY= -0.0009 XXY= -3.4212 XXZ= 0.0017 XZZ= 0.0006 YZZ= -1.7073 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5805 YYYY= -394.6136 ZZZZ= -45.8838 XXXY= 0.0110 XXXZ= 0.0035 YYYX= -0.0080 YYYZ= -0.0024 ZZZX= 0.0006 ZZZY= -0.0001 XXYY= -117.3979 XXZZ= -67.1769 YYZZ= -68.6427 XXYZ= -0.0010 YYXZ= 0.0014 ZZXY= 0.0010 N-N= 1.932969802604D+02 E-N=-9.027838315206D+02 KE= 2.176217401154D+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 -0.009149306 -0.016091267 -0.000007843 2 6 0.013488171 -0.005509352 0.000118333 3 6 0.045961816 -0.069797409 0.000019352 4 6 -0.084114389 0.004779955 -0.000021866 5 6 -0.011397559 0.009292893 -0.000062029 6 1 0.002251187 0.003892931 0.000001599 7 1 -0.004410386 -0.000473856 -0.000036578 8 1 -0.000718218 -0.009166575 -0.000000361 9 1 0.034574160 0.059887045 -0.000023344 10 1 -0.007537421 -0.005230608 0.000013789 11 1 0.001773400 -0.004083200 0.000008114 12 5 0.019278545 0.032499443 -0.000009166 ------------------------------------------------------------------- Cartesian Forces: Max 0.084114389 RMS 0.024319396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093215409 RMS 0.021332251 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 --- 0.02154 0.02155 0.02155 0.02156 0.02263 Eigenvalues --- 0.02395 0.02444 0.02575 0.02683 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=-5.32867910D-02 EMin= 2.15423629D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06524808 RMS(Int)= 0.00115729 Iteration 2 RMS(Cart)= 0.00150263 RMS(Int)= 0.00022313 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01496 0.00000 0.01905 0.01871 2.65518 R2 2.63584 0.01512 0.00000 0.01931 0.01896 2.65481 R3 2.07796 -0.00450 0.00000 -0.00997 -0.00997 2.06799 R4 2.63562 0.00760 0.00000 0.01268 0.01267 2.64829 R5 2.07805 -0.00179 0.00000 -0.00398 -0.00398 2.07407 R6 2.07809 -0.00072 0.00000 -0.00159 -0.00159 2.07650 R7 2.63697 0.09273 0.00000 0.16117 0.16150 2.79848 R8 2.63643 0.00736 0.00000 0.01231 0.01230 2.64873 R9 2.07825 -0.00076 0.00000 -0.00168 -0.00168 2.07656 R10 2.63584 0.09322 0.00000 0.16168 0.16201 2.79785 R11 2.07795 -0.00177 0.00000 -0.00393 -0.00393 2.07402 R12 2.07809 0.06915 0.00000 0.15331 0.15331 2.23140 A1 2.09437 0.01334 0.00000 0.01936 0.01866 2.11303 A2 2.09435 -0.00667 0.00000 -0.00969 -0.00934 2.08500 A3 2.09447 -0.00667 0.00000 -0.00966 -0.00932 2.08515 A4 2.09455 0.00947 0.00000 0.01853 0.01818 2.11272 A5 2.09406 -0.00895 0.00000 -0.02637 -0.02620 2.06786 A6 2.09458 -0.00052 0.00000 0.00784 0.00802 2.10260 A7 2.09462 -0.00757 0.00000 -0.03818 -0.03835 2.05627 A8 2.09429 -0.00391 0.00000 -0.00095 -0.00061 2.09368 A9 2.09427 0.01148 0.00000 0.03913 0.03896 2.13324 A10 2.09411 -0.00752 0.00000 -0.03803 -0.03820 2.05592 A11 2.09448 -0.00396 0.00000 -0.00107 -0.00073 2.09375 A12 2.09459 0.01148 0.00000 0.03909 0.03892 2.13352 A13 2.09440 0.00949 0.00000 0.01864 0.01829 2.11268 A14 2.09453 -0.00899 0.00000 -0.02654 -0.02636 2.06817 A15 2.09426 -0.00050 0.00000 0.00790 0.00807 2.10233 A16 2.09429 -0.02444 0.00000 -0.05450 -0.05378 2.04051 A17 2.09407 0.01225 0.00000 0.02737 0.02701 2.12107 A18 2.09483 0.01219 0.00000 0.02714 0.02677 2.12160 D1 0.00056 -0.00001 0.00000 -0.00017 -0.00018 0.00039 D2 3.14078 0.00003 0.00000 0.00025 0.00024 3.14102 D3 -3.14112 -0.00001 0.00000 -0.00017 -0.00018 -3.14130 D4 -0.00091 0.00003 0.00000 0.00025 0.00024 -0.00066 D5 0.00026 0.00000 0.00000 -0.00008 -0.00009 0.00017 D6 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D7 -3.14124 0.00000 0.00000 -0.00008 -0.00008 -3.14133 D8 -0.00010 0.00001 0.00000 0.00008 0.00008 -0.00002 D9 3.14093 0.00002 0.00000 0.00021 0.00022 3.14114 D10 -0.00099 0.00003 0.00000 0.00033 0.00033 -0.00066 D11 0.00072 -0.00001 0.00000 -0.00018 -0.00019 0.00053 D12 -3.14120 0.00000 0.00000 -0.00007 -0.00007 -3.14128 D13 0.00060 -0.00002 0.00000 -0.00021 -0.00021 0.00039 D14 -3.14153 -0.00001 0.00000 -0.00006 -0.00006 -3.14159 D15 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14143 D16 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D17 3.14116 0.00001 0.00000 0.00012 0.00013 3.14129 D18 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D19 -0.00066 0.00002 0.00000 0.00023 0.00023 -0.00043 D20 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D21 0.00023 -0.00001 0.00000 -0.00008 -0.00008 0.00015 D22 -3.14083 -0.00002 0.00000 -0.00023 -0.00023 -3.14106 D23 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D24 0.00054 -0.00001 0.00000 -0.00014 -0.00014 0.00041 Item Value Threshold Converged? Maximum Force 0.093215 0.000450 NO RMS Force 0.021332 0.000300 NO Maximum Displacement 0.255597 0.001800 NO RMS Displacement 0.064911 0.001200 NO Predicted change in Energy=-2.853535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115543 -0.870277 0.000021 2 6 0 0.289457 -0.883421 0.000179 3 6 0 1.023488 0.310382 0.000010 4 6 0 -1.162131 1.572519 -0.001650 5 6 0 -1.829232 0.339802 -0.000777 6 1 0 -1.662675 -1.818019 0.000440 7 1 0 0.803776 -1.853005 0.001363 8 1 0 2.119946 0.238123 0.000582 9 1 0 0.908590 2.634807 -0.001363 10 1 0 -1.773171 2.485835 -0.002548 11 1 0 -2.926064 0.300850 -0.000978 12 5 0 0.317892 1.612370 -0.001189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405061 0.000000 3 C 2.443237 1.401417 0.000000 4 C 2.443240 2.852850 2.523871 0.000000 5 C 1.404864 2.446451 2.852872 1.401647 0.000000 6 H 1.094336 2.164323 3.427181 3.427287 2.164240 7 H 2.156280 1.097551 2.174516 3.949559 3.426535 8 H 3.420079 2.146754 1.098837 3.542972 3.950488 9 H 4.047558 3.572290 2.327263 2.327303 3.572495 10 H 3.419936 3.950484 3.543149 1.098871 2.146766 11 H 2.156276 3.426671 3.949564 2.174535 1.097523 12 B 2.866752 2.495953 1.480891 1.480559 2.495911 6 7 8 9 10 6 H 0.000000 7 H 2.466700 0.000000 8 H 4.305340 2.470855 0.000000 9 H 5.141893 4.489037 2.685420 0.000000 10 H 4.305273 5.046405 4.495395 2.685896 0.000000 11 H 2.466933 4.307064 5.046401 4.489090 2.470491 12 B 3.961088 3.499273 2.266265 1.180806 2.266161 11 12 11 H 0.000000 12 B 3.499048 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 -0.000071 -1.367283 0.000006 2 6 0 1.223245 -0.676128 -0.000247 3 6 0 1.261989 0.724753 0.000122 4 6 0 -1.261882 0.724907 -0.000122 5 6 0 -1.223206 -0.676207 0.000170 6 1 0 0.000004 -2.461618 -0.000012 7 1 0 2.153469 -1.258624 0.000183 8 1 0 2.247664 1.210435 0.000335 9 1 0 0.000210 2.680275 0.000238 10 1 0 -2.247731 1.210311 -0.000274 11 1 0 -2.153595 -1.258386 0.000258 12 5 0 -0.000094 1.499470 -0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6006229 5.3957974 2.7481513 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4162442108 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\boratabenzenegk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000152 Ang= -0.02 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018068598 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 -0.003218026 -0.005719236 -0.000009079 2 6 0.002865954 0.003571363 0.000075504 3 6 0.008891220 -0.017007258 -0.000018688 4 6 -0.019428419 -0.000880878 0.000001684 5 6 0.001706022 0.004463768 -0.000038840 6 1 0.000656365 0.001142618 0.000003095 7 1 -0.001683997 0.000014981 -0.000025569 8 1 -0.001306811 -0.003572610 -0.000001336 9 1 0.008986136 0.015587526 -0.000014929 10 1 -0.002412172 -0.002920963 0.000009894 11 1 0.000843253 -0.001473744 0.000003529 12 5 0.004100475 0.006794434 0.000014735 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428419 RMS 0.005907612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020939097 RMS 0.005093122 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= -2.75D-02 DEPred=-2.85D-02 R= 9.65D-01 TightC=F 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 --- 0.02154 0.02155 0.02155 0.02156 0.02259 Eigenvalues --- 0.02409 0.02457 0.02566 0.02683 0.15925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21777 0.22000 0.22030 0.33424 0.33713 Eigenvalues --- 0.33720 0.33725 0.33725 0.33846 0.41497 Eigenvalues --- 0.42285 0.46143 0.46443 0.46463 0.48319 RFO step: Lambda=-6.95057864D-04 EMin= 2.15422249D-02 Quartic linear search produced a step of 0.41760. Iteration 1 RMS(Cart)= 0.03327373 RMS(Int)= 0.00055544 Iteration 2 RMS(Cart)= 0.00067002 RMS(Int)= 0.00014769 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65518 0.00096 0.00781 -0.00860 -0.00101 2.65417 R2 2.65481 0.00105 0.00792 -0.00844 -0.00075 2.65406 R3 2.06799 -0.00132 -0.00416 -0.00122 -0.00539 2.06261 R4 2.64829 -0.00109 0.00529 -0.00894 -0.00366 2.64463 R5 2.07407 -0.00080 -0.00166 -0.00165 -0.00331 2.07076 R6 2.07650 -0.00107 -0.00067 -0.00380 -0.00446 2.07204 R7 2.79848 0.02078 0.06744 -0.00498 0.06268 2.86116 R8 2.64873 -0.00120 0.00514 -0.00912 -0.00399 2.64474 R9 2.07656 -0.00109 -0.00070 -0.00383 -0.00454 2.07203 R10 2.79785 0.02094 0.06766 -0.00488 0.06300 2.86085 R11 2.07402 -0.00079 -0.00164 -0.00162 -0.00326 2.07076 R12 2.23140 0.01799 0.06402 0.00928 0.07330 2.30470 A1 2.11303 0.00060 0.00779 -0.01729 -0.00995 2.10307 A2 2.08500 -0.00029 -0.00390 0.00867 0.00500 2.09000 A3 2.08515 -0.00030 -0.00389 0.00861 0.00495 2.09011 A4 2.11272 0.00388 0.00759 0.01075 0.01810 2.13083 A5 2.06786 -0.00348 -0.01094 -0.01233 -0.02316 2.04471 A6 2.10260 -0.00041 0.00335 0.00159 0.00505 2.10765 A7 2.05627 -0.00357 -0.01601 -0.02062 -0.03674 2.01953 A8 2.09368 -0.00045 -0.00026 0.00411 0.00408 2.09776 A9 2.13324 0.00401 0.01627 0.01651 0.03267 2.16590 A10 2.05592 -0.00354 -0.01595 -0.02044 -0.03650 2.01942 A11 2.09375 -0.00046 -0.00030 0.00408 0.00399 2.09774 A12 2.13352 0.00400 0.01625 0.01636 0.03251 2.16602 A13 2.11268 0.00389 0.00764 0.01080 0.01821 2.13089 A14 2.06817 -0.00351 -0.01101 -0.01252 -0.02341 2.04476 A15 2.10233 -0.00039 0.00337 0.00172 0.00521 2.10754 A16 2.04051 -0.00746 -0.02246 -0.01245 -0.03443 2.00608 A17 2.12107 0.00375 0.01128 0.00635 0.01738 2.13845 A18 2.12160 0.00371 0.01118 0.00611 0.01704 2.13865 D1 0.00039 -0.00001 -0.00007 -0.00066 -0.00073 -0.00035 D2 3.14102 0.00001 0.00010 0.00090 0.00099 -3.14117 D3 -3.14130 -0.00001 -0.00007 -0.00064 -0.00072 3.14117 D4 -0.00066 0.00002 0.00010 0.00092 0.00101 0.00034 D5 0.00017 0.00000 -0.00004 -0.00034 -0.00038 -0.00021 D6 3.14148 0.00000 0.00003 0.00023 0.00025 -3.14145 D7 -3.14133 0.00000 -0.00004 -0.00036 -0.00040 3.14146 D8 -0.00002 0.00000 0.00003 0.00021 0.00024 0.00022 D9 3.14114 0.00001 0.00009 0.00082 0.00093 -3.14111 D10 -0.00066 0.00002 0.00014 0.00115 0.00129 0.00062 D11 0.00053 -0.00001 -0.00008 -0.00076 -0.00084 -0.00031 D12 -3.14128 0.00000 -0.00003 -0.00044 -0.00049 3.14142 D13 0.00039 -0.00001 -0.00009 -0.00067 -0.00075 -0.00036 D14 -3.14159 0.00000 -0.00002 -0.00019 -0.00020 3.14139 D15 -3.14143 -0.00001 -0.00004 -0.00034 -0.00037 3.14138 D16 -0.00022 0.00000 0.00002 0.00015 0.00017 -0.00005 D17 3.14129 0.00001 0.00005 0.00049 0.00056 -3.14134 D18 -0.00002 0.00000 -0.00001 -0.00008 -0.00009 -0.00011 D19 -0.00043 0.00001 0.00009 0.00079 0.00088 0.00045 D20 3.14145 0.00000 0.00003 0.00021 0.00023 -3.14150 D21 0.00015 0.00000 -0.00003 -0.00029 -0.00031 -0.00016 D22 -3.14106 -0.00001 -0.00009 -0.00077 -0.00086 3.14127 D23 -3.14157 0.00000 0.00000 0.00002 0.00003 -3.14154 D24 0.00041 -0.00001 -0.00006 -0.00046 -0.00051 -0.00011 Item Value Threshold Converged? Maximum Force 0.020939 0.000450 NO RMS Force 0.005093 0.000300 NO Maximum Displacement 0.129356 0.001800 NO RMS Displacement 0.033180 0.001200 NO Predicted change in Energy=-1.761186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116761 -0.872456 0.000120 2 6 0 0.287750 -0.878645 0.000831 3 6 0 1.036386 0.303760 -0.000053 4 6 0 -1.174394 1.580382 -0.001422 5 6 0 -1.824185 0.340838 -0.001108 6 1 0 -1.662520 -1.817701 0.000452 7 1 0 0.783536 -1.855872 0.001372 8 1 0 2.125530 0.177174 0.000150 9 1 0 0.947974 2.703259 -0.001598 10 1 0 -1.828621 2.460288 -0.002159 11 1 0 -2.918392 0.281795 -0.001480 12 5 0 0.338030 1.647144 -0.001016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404525 0.000000 3 C 2.453473 1.399478 0.000000 4 C 2.453515 2.860889 2.552904 0.000000 5 C 1.404468 2.438732 2.860812 1.399535 0.000000 6 H 1.091486 2.164574 3.432884 3.432964 2.164585 7 H 2.139683 1.095800 2.174384 3.954914 3.409656 8 H 3.407958 2.119479 1.096475 3.585875 3.953105 9 H 4.129028 3.642243 2.401128 2.401104 3.642238 10 H 3.407921 3.953164 3.585929 1.096471 2.119455 11 H 2.139666 3.409688 3.954840 2.174363 1.095798 12 B 2.909433 2.526290 1.514062 1.513897 2.526185 6 7 8 9 10 6 H 0.000000 7 H 2.446354 0.000000 8 H 4.281221 2.436027 0.000000 9 H 5.220514 4.562097 2.787068 0.000000 10 H 4.281213 5.045059 4.565953 2.787206 0.000000 11 H 2.446447 4.274799 5.045007 4.562047 2.435864 12 B 4.000919 3.531233 2.314297 1.219595 2.314213 11 12 11 H 0.000000 12 B 3.531070 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 0.000709 -1.374382 0.000014 2 6 0 1.219747 -0.676787 0.000231 3 6 0 1.276080 0.721556 -0.000130 4 6 0 -1.276823 0.720289 0.000116 5 6 0 -1.218985 -0.678050 -0.000165 6 1 0 0.001317 -2.465868 -0.000091 7 1 0 2.138067 -1.274671 -0.000047 8 1 0 2.282350 1.157079 -0.000391 9 1 0 -0.001404 2.754645 -0.000056 10 1 0 -2.283603 1.154619 0.000190 11 1 0 -2.136731 -1.276813 -0.000195 12 5 0 -0.000874 1.535050 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042618 5.3477924 2.7124496 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3912002638 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\boratabenzenegk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000269 Ang= 0.03 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020501202 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000206030 -0.000402467 0.000005068 2 6 -0.000792528 0.001023865 -0.000066412 3 6 0.000402085 -0.001143391 0.000027739 4 6 -0.001271575 -0.000253990 -0.000014027 5 6 0.001272150 -0.000135781 0.000036837 6 1 -0.000052206 -0.000080432 0.000003227 7 1 0.001030109 -0.000183428 0.000016877 8 1 0.000381172 0.000424809 0.000007061 9 1 -0.000281948 -0.000479476 0.000002909 10 1 0.000181171 0.000549203 -0.000003356 11 1 -0.000674572 0.000793082 -0.000006932 12 5 0.000012170 -0.000111993 -0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272150 RMS 0.000522961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963144 RMS 0.000389183 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= -2.43D-03 DEPred=-1.76D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4461D-01 Trust test= 1.38D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02255 Eigenvalues --- 0.02421 0.02468 0.02560 0.02683 0.15395 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.21447 0.22000 0.22054 0.30270 0.33712 Eigenvalues --- 0.33723 0.33725 0.33729 0.33790 0.39355 Eigenvalues --- 0.42272 0.45183 0.46444 0.46463 0.47037 RFO step: Lambda=-3.19233642D-05 EMin= 2.15421474D-02 Quartic linear search produced a step of -0.03670. Iteration 1 RMS(Cart)= 0.00285486 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 0.00067 0.00004 0.00143 0.00147 2.65564 R2 2.65406 0.00068 0.00003 0.00148 0.00151 2.65557 R3 2.06261 0.00010 0.00020 0.00011 0.00031 2.06292 R4 2.64463 -0.00054 0.00013 -0.00124 -0.00110 2.64353 R5 2.07076 0.00063 0.00012 0.00170 0.00182 2.07259 R6 2.07204 0.00033 0.00016 0.00081 0.00097 2.07301 R7 2.86116 -0.00001 -0.00230 0.00185 -0.00045 2.86071 R8 2.64474 -0.00056 0.00015 -0.00129 -0.00114 2.64360 R9 2.07203 0.00033 0.00017 0.00081 0.00098 2.07301 R10 2.86085 0.00007 -0.00231 0.00202 -0.00030 2.86055 R11 2.07076 0.00063 0.00012 0.00171 0.00183 2.07259 R12 2.30470 -0.00056 -0.00269 0.00059 -0.00210 2.30260 A1 2.10307 -0.00026 0.00037 -0.00114 -0.00077 2.10231 A2 2.09000 0.00013 -0.00018 0.00060 0.00041 2.09042 A3 2.09011 0.00012 -0.00018 0.00054 0.00035 2.09046 A4 2.13083 0.00020 -0.00066 0.00153 0.00087 2.13170 A5 2.04471 0.00077 0.00085 0.00408 0.00493 2.04964 A6 2.10765 -0.00096 -0.00019 -0.00562 -0.00580 2.10185 A7 2.01953 0.00068 0.00135 0.00290 0.00425 2.02378 A8 2.09776 -0.00040 -0.00015 -0.00182 -0.00197 2.09578 A9 2.16590 -0.00028 -0.00120 -0.00109 -0.00228 2.16362 A10 2.01942 0.00069 0.00134 0.00295 0.00429 2.02371 A11 2.09774 -0.00040 -0.00015 -0.00181 -0.00196 2.09579 A12 2.16602 -0.00029 -0.00119 -0.00114 -0.00233 2.16369 A13 2.13089 0.00018 -0.00067 0.00150 0.00083 2.13172 A14 2.04476 0.00077 0.00086 0.00405 0.00491 2.04967 A15 2.10754 -0.00095 -0.00019 -0.00555 -0.00574 2.10180 A16 2.00608 0.00069 0.00126 0.00173 0.00299 2.00907 A17 2.13845 -0.00034 -0.00064 -0.00083 -0.00147 2.13699 A18 2.13865 -0.00035 -0.00063 -0.00090 -0.00152 2.13712 D1 -0.00035 0.00001 0.00003 0.00043 0.00046 0.00011 D2 -3.14117 -0.00001 -0.00004 -0.00044 -0.00048 3.14153 D3 3.14117 0.00001 0.00003 0.00050 0.00053 -3.14149 D4 0.00034 -0.00001 -0.00004 -0.00037 -0.00041 -0.00007 D5 -0.00021 0.00001 0.00001 0.00021 0.00022 0.00001 D6 -3.14145 0.00000 -0.00001 -0.00020 -0.00021 3.14152 D7 3.14146 0.00000 0.00001 0.00014 0.00015 -3.14157 D8 0.00022 -0.00001 -0.00001 -0.00027 -0.00028 -0.00006 D9 -3.14111 -0.00001 -0.00003 -0.00057 -0.00060 3.14148 D10 0.00062 -0.00002 -0.00005 -0.00073 -0.00077 -0.00015 D11 -0.00031 0.00001 0.00003 0.00034 0.00037 0.00006 D12 3.14142 0.00000 0.00002 0.00018 0.00020 -3.14156 D13 -0.00036 0.00001 0.00003 0.00039 0.00042 0.00006 D14 3.14139 0.00001 0.00001 0.00024 0.00025 -3.14155 D15 3.14138 0.00001 0.00001 0.00022 0.00023 -3.14157 D16 -0.00005 0.00000 -0.00001 0.00007 0.00006 0.00001 D17 -3.14134 -0.00001 -0.00002 -0.00029 -0.00031 3.14154 D18 -0.00011 0.00000 0.00000 0.00014 0.00014 0.00003 D19 0.00045 -0.00001 -0.00003 -0.00052 -0.00055 -0.00010 D20 -3.14150 0.00000 -0.00001 -0.00009 -0.00010 3.14158 D21 -0.00016 0.00000 0.00001 0.00021 0.00022 0.00006 D22 3.14127 0.00001 0.00003 0.00036 0.00039 -3.14152 D23 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D24 -0.00011 0.00000 0.00002 0.00012 0.00013 0.00003 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.010849 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-1.896109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117441 -0.873634 0.000063 2 6 0 0.287852 -0.879274 0.000442 3 6 0 1.036742 0.302281 0.000011 4 6 0 -1.175874 1.579919 -0.001559 5 6 0 -1.824816 0.340611 -0.000913 6 1 0 -1.663301 -1.819011 0.000523 7 1 0 0.789277 -1.854705 0.001267 8 1 0 2.126866 0.179751 0.000483 9 1 0 0.945851 2.699576 -0.001543 10 1 0 -1.827033 2.462742 -0.002358 11 1 0 -2.920284 0.287300 -0.001238 12 5 0 0.336491 1.644409 -0.001088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405305 0.000000 3 C 2.454238 1.398895 0.000000 4 C 2.454249 2.861840 2.555001 0.000000 5 C 1.405265 2.439567 2.861815 1.398932 0.000000 6 H 1.091651 2.165666 3.433674 3.433703 2.165654 7 H 2.144313 1.096765 2.171135 3.957078 3.413634 8 H 3.411034 2.122147 1.096989 3.587278 3.954955 9 H 4.126138 3.638837 2.399019 2.399031 3.638861 10 H 3.411001 3.954973 3.587312 1.096989 2.122132 11 H 2.144297 3.413654 3.957055 2.171136 1.096765 12 B 2.907656 2.524152 1.513824 1.513739 2.524111 6 7 8 9 10 6 H 0.000000 7 H 2.452838 0.000000 8 H 4.284907 2.434781 0.000000 9 H 5.217788 4.556973 2.782862 0.000000 10 H 4.284883 5.048310 4.565673 2.782980 0.000000 11 H 2.452866 4.283577 5.048297 4.556981 2.434697 12 B 3.999307 3.528289 2.313151 1.218481 2.313116 11 12 11 H 0.000000 12 B 3.528219 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 0.000165 -1.374875 0.000011 2 6 0 1.219881 -0.676896 -0.000058 3 6 0 1.277415 0.720815 0.000026 4 6 0 -1.277586 0.720523 -0.000030 5 6 0 -1.219686 -0.677210 0.000032 6 1 0 0.000318 -2.466525 0.000042 7 1 0 2.141949 -1.270769 -0.000014 8 1 0 2.282677 1.159941 0.000075 9 1 0 -0.000307 2.751263 0.000028 10 1 0 -2.282996 1.159313 -0.000060 11 1 0 -2.141629 -1.271276 0.000021 12 5 0 -0.000229 1.532782 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104177 5.3407115 2.7121188 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3722846062 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\boratabenzenegk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000198 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=27367172. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522271 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000066695 -0.000148442 -0.000003358 2 6 -0.000360860 0.000239465 0.000015800 3 6 0.000256661 -0.000342773 -0.000005521 4 6 -0.000470994 0.000035896 0.000003058 5 6 0.000384790 -0.000163838 -0.000006946 6 1 0.000035177 0.000063703 -0.000001204 7 1 0.000100301 -0.000011016 -0.000003058 8 1 -0.000072909 0.000109443 -0.000001874 9 1 -0.000010101 -0.000009768 -0.000000351 10 1 0.000135095 -0.000005254 0.000000768 11 1 -0.000059314 0.000078491 0.000001987 12 5 0.000128848 0.000154094 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470994 RMS 0.000157858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159491 RMS 0.000068597 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-05 DEPred=-1.90D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3388D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02155 0.02157 0.02257 Eigenvalues --- 0.02420 0.02467 0.02560 0.02683 0.13531 Eigenvalues --- 0.15801 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21098 0.22000 0.22106 0.30324 0.33452 Eigenvalues --- 0.33713 0.33723 0.33726 0.34340 0.39335 Eigenvalues --- 0.42279 0.46404 0.46458 0.46570 0.47081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.65554715D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10391 -0.10391 Iteration 1 RMS(Cart)= 0.00032787 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 (Linear) (Quad) (Total) R1 2.65564 -0.00011 0.00015 -0.00040 -0.00025 2.65539 R2 2.65557 -0.00009 0.00016 -0.00036 -0.00021 2.65536 R3 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R4 2.64353 -0.00002 -0.00011 0.00004 -0.00007 2.64345 R5 2.07259 0.00006 0.00019 0.00004 0.00023 2.07281 R6 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R7 2.86071 0.00012 -0.00005 0.00041 0.00036 2.86108 R8 2.64360 -0.00003 -0.00012 0.00001 -0.00011 2.64349 R9 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R10 2.86055 0.00015 -0.00003 0.00048 0.00045 2.86100 R11 2.07259 0.00006 0.00019 0.00004 0.00022 2.07281 R12 2.30260 -0.00001 -0.00022 0.00020 -0.00002 2.30257 A1 2.10231 -0.00011 -0.00008 -0.00060 -0.00067 2.10163 A2 2.09042 0.00005 0.00004 0.00031 0.00035 2.09077 A3 2.09046 0.00005 0.00004 0.00029 0.00033 2.09078 A4 2.13170 0.00014 0.00009 0.00061 0.00070 2.13240 A5 2.04964 0.00001 0.00051 -0.00014 0.00038 2.05001 A6 2.10185 -0.00016 -0.00060 -0.00048 -0.00108 2.10077 A7 2.02378 0.00014 0.00044 0.00050 0.00094 2.02473 A8 2.09578 -0.00007 -0.00020 -0.00013 -0.00033 2.09545 A9 2.16362 -0.00007 -0.00024 -0.00038 -0.00061 2.16301 A10 2.02371 0.00014 0.00045 0.00054 0.00098 2.02469 A11 2.09579 -0.00007 -0.00020 -0.00013 -0.00034 2.09545 A12 2.16369 -0.00007 -0.00024 -0.00041 -0.00065 2.16304 A13 2.13172 0.00014 0.00009 0.00061 0.00069 2.13241 A14 2.04967 0.00001 0.00051 -0.00015 0.00036 2.05003 A15 2.10180 -0.00015 -0.00060 -0.00046 -0.00105 2.10075 A16 2.00907 -0.00004 0.00031 -0.00036 -0.00005 2.00902 A17 2.13699 0.00003 -0.00015 0.00021 0.00006 2.13705 A18 2.13712 0.00002 -0.00016 0.00015 -0.00001 2.13712 D1 0.00011 0.00000 0.00005 -0.00020 -0.00015 -0.00004 D2 3.14153 0.00000 -0.00005 0.00011 0.00006 -3.14159 D3 -3.14149 0.00000 0.00006 -0.00019 -0.00013 3.14157 D4 -0.00007 0.00000 -0.00004 0.00012 0.00008 0.00001 D5 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 D6 3.14152 0.00000 -0.00002 0.00011 0.00009 -3.14157 D7 -3.14157 0.00000 0.00002 -0.00004 -0.00002 -3.14159 D8 -0.00006 0.00000 -0.00003 0.00010 0.00007 0.00001 D9 3.14148 0.00000 -0.00006 0.00021 0.00015 -3.14156 D10 -0.00015 0.00000 -0.00008 0.00026 0.00018 0.00003 D11 0.00006 0.00000 0.00004 -0.00011 -0.00007 -0.00001 D12 -3.14156 0.00000 0.00002 -0.00006 -0.00004 3.14159 D13 0.00006 0.00000 0.00004 -0.00011 -0.00007 -0.00001 D14 -3.14155 0.00000 0.00003 -0.00008 -0.00006 3.14158 D15 -3.14157 0.00000 0.00002 -0.00006 -0.00003 3.14159 D16 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D17 3.14154 0.00000 -0.00003 0.00009 0.00005 3.14159 D18 0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D19 -0.00010 0.00000 -0.00006 0.00017 0.00011 0.00001 D20 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D21 0.00006 0.00000 0.00002 -0.00010 -0.00007 -0.00001 D22 -3.14152 0.00000 0.00004 -0.00012 -0.00008 3.14158 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-6.580215D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4053 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0917 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.097 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.5138 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.097 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.5137 -DE/DX = 0.0002 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4534 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 119.7722 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 119.7744 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 122.1373 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 117.4356 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.4271 -DE/DX = -0.0002 ! ! A7 A(2,3,8) 115.9541 -DE/DX = 0.0001 ! ! A8 A(2,3,12) 120.0796 -DE/DX = -0.0001 ! ! A9 A(8,3,12) 123.9662 -DE/DX = -0.0001 ! ! A10 A(5,4,10) 115.95 -DE/DX = 0.0001 ! ! A11 A(5,4,12) 120.0797 -DE/DX = -0.0001 ! ! A12 A(10,4,12) 123.9703 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 122.1385 -DE/DX = 0.0001 ! ! A14 A(1,5,11) 117.4374 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.4241 -DE/DX = -0.0002 ! ! A16 A(3,12,4) 115.1114 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.4404 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.4482 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0066 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0034 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0061 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -180.0039 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.9988 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0035 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -180.0067 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0085 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0036 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0018 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0026 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0015 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 179.9969 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0055 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0008 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0033 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0042 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -179.9993 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117441 -0.873634 0.000063 2 6 0 0.287852 -0.879274 0.000442 3 6 0 1.036742 0.302281 0.000011 4 6 0 -1.175874 1.579919 -0.001559 5 6 0 -1.824816 0.340611 -0.000913 6 1 0 -1.663301 -1.819011 0.000523 7 1 0 0.789277 -1.854705 0.001267 8 1 0 2.126866 0.179751 0.000483 9 1 0 0.945851 2.699576 -0.001543 10 1 0 -1.827033 2.462742 -0.002358 11 1 0 -2.920284 0.287300 -0.001238 12 5 0 0.336491 1.644409 -0.001088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405305 0.000000 3 C 2.454238 1.398895 0.000000 4 C 2.454249 2.861840 2.555001 0.000000 5 C 1.405265 2.439567 2.861815 1.398932 0.000000 6 H 1.091651 2.165666 3.433674 3.433703 2.165654 7 H 2.144313 1.096765 2.171135 3.957078 3.413634 8 H 3.411034 2.122147 1.096989 3.587278 3.954955 9 H 4.126138 3.638837 2.399019 2.399031 3.638861 10 H 3.411001 3.954973 3.587312 1.096989 2.122132 11 H 2.144297 3.413654 3.957055 2.171136 1.096765 12 B 2.907656 2.524152 1.513824 1.513739 2.524111 6 7 8 9 10 6 H 0.000000 7 H 2.452838 0.000000 8 H 4.284907 2.434781 0.000000 9 H 5.217788 4.556973 2.782862 0.000000 10 H 4.284883 5.048310 4.565673 2.782980 0.000000 11 H 2.452866 4.283577 5.048297 4.556981 2.434697 12 B 3.999307 3.528289 2.313151 1.218481 2.313116 11 12 11 H 0.000000 12 B 3.528219 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 0.000165 -1.374875 0.000011 2 6 0 1.219881 -0.676896 -0.000058 3 6 0 1.277415 0.720815 0.000026 4 6 0 -1.277586 0.720523 -0.000030 5 6 0 -1.219686 -0.677210 0.000032 6 1 0 0.000318 -2.466525 0.000042 7 1 0 2.141949 -1.270769 -0.000014 8 1 0 2.282677 1.159941 0.000075 9 1 0 -0.000307 2.751263 0.000028 10 1 0 -2.282996 1.159313 -0.000060 11 1 0 -2.141629 -1.271276 0.000021 12 5 0 -0.000229 1.532782 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104177 5.3407115 2.7121188 ********************************************************************** 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 -- -9.98370 -9.98368 -9.97445 -9.94514 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46079 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28941 -0.20944 -0.20375 -0.18989 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26832 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45215 Alpha virt. eigenvalues -- 0.48965 0.50936 0.51657 0.61206 0.61753 Alpha virt. eigenvalues -- 0.67920 0.69096 0.73827 0.76098 0.78816 Alpha virt. eigenvalues -- 0.80226 0.80421 0.81753 0.82601 0.83740 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98933 1.00632 Alpha virt. eigenvalues -- 1.01163 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16343 1.18817 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30653 1.39452 1.39744 1.40915 1.48847 Alpha virt. eigenvalues -- 1.55972 1.58329 1.61770 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75572 1.84677 1.86780 2.00386 2.06997 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15282 Alpha virt. eigenvalues -- 2.18610 2.20395 2.28182 2.36371 2.45645 Alpha virt. eigenvalues -- 2.48159 2.50334 2.52033 2.52998 2.53628 Alpha virt. eigenvalues -- 2.58811 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73898 2.74819 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93074 3.13357 3.19432 Alpha virt. eigenvalues -- 3.24208 3.31681 3.41438 3.42268 3.50917 Alpha virt. eigenvalues -- 3.62026 3.66263 3.86817 4.07534 4.38381 Alpha virt. eigenvalues -- 4.41716 4.61096 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989955 0.528559 -0.037407 -0.037408 0.528593 0.339892 2 C 0.528559 4.860627 0.574308 -0.031102 -0.039824 -0.054929 3 C -0.037407 0.574308 4.812433 -0.011715 -0.031105 0.006207 4 C -0.037408 -0.031102 -0.011715 4.812371 0.574274 0.006207 5 C 0.528593 -0.039824 -0.031105 0.574274 4.860634 -0.054930 6 H 0.339892 -0.054929 0.006207 0.006207 -0.054930 0.803965 7 H -0.070243 0.322538 -0.052638 0.000211 0.007300 -0.009969 8 H 0.008783 -0.043592 0.310589 0.003113 0.000831 -0.000283 9 H 0.001586 0.001130 -0.026242 -0.026236 0.001130 0.000012 10 H 0.008784 0.000831 0.003114 0.310589 -0.043590 -0.000283 11 H -0.070243 0.007300 0.000211 -0.052635 0.322539 -0.009971 12 B -0.078117 -0.017480 0.559798 0.559853 -0.017482 0.000679 7 8 9 10 11 12 1 C -0.070243 0.008783 0.001586 0.008784 -0.070243 -0.078117 2 C 0.322538 -0.043592 0.001130 0.000831 0.007300 -0.017480 3 C -0.052638 0.310589 -0.026242 0.003114 0.000211 0.559798 4 C 0.000211 0.003113 -0.026236 0.310589 -0.052635 0.559853 5 C 0.007300 0.000831 0.001130 -0.043590 0.322539 -0.017482 6 H -0.009969 -0.000283 0.000012 -0.000283 -0.009971 0.000679 7 H 0.836206 -0.016091 -0.000189 0.000018 -0.000270 0.009116 8 H -0.016091 0.840846 -0.002396 -0.000154 0.000018 -0.060574 9 H -0.000189 -0.002396 0.957628 -0.002398 -0.000189 0.320876 10 H 0.000018 -0.000154 -0.002398 0.840860 -0.016092 -0.060584 11 H -0.000270 0.000018 -0.000189 -0.016092 0.836201 0.009117 12 B 0.009116 -0.060574 0.320876 -0.060584 0.009117 3.844795 Mulliken charges: 1 1 C -0.112733 2 C -0.108365 3 C -0.107552 4 C -0.107522 5 C -0.108368 6 H -0.026597 7 H -0.025988 8 H -0.041088 9 H -0.224712 10 H -0.041094 11 H -0.025986 12 B -0.069996 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139330 2 C -0.134353 3 C -0.148640 4 C -0.148616 5 C -0.134354 12 B -0.294707 Electronic spatial extent (au): = 498.8844 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.8468 Z= 0.0000 Tot= 2.8468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8531 YY= -49.9625 ZZ= -41.9732 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4098 YY= -4.6995 ZZ= 3.2897 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -28.3828 ZZZ= 0.0000 XYY= 0.0029 XXY= -4.6543 XXZ= 0.0001 XZZ= 0.0004 YZZ= -2.6202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7473 YYYY= -431.1149 ZZZZ= -47.1655 XXXY= 0.0032 XXXZ= 0.0006 YYYX= 0.0084 YYYZ= -0.0008 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -124.8707 XXZZ= -70.9419 YYZZ= -73.2434 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0008 N-N= 1.883722846062D+02 E-N=-8.921761818268D+02 KE= 2.169335061531D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|GCK12 |18-Nov-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Boratabenzene Optimisation||-1,1|C,-1.1174414637,-0.873634 0801,0.0000630841|C,0.2878523539,-0.8792736715,0.0004419138|C,1.036742 2304,0.3022806682,0.0000109105|C,-1.1758735394,1.5799189044,-0.0015594 144|C,-1.8248155215,0.3406112813,-0.0009133699|H,-1.6633014794,-1.8190 110208,0.0005231917|H,0.7892770771,-1.8547051134,0.0012665768|H,2.1268 66453,0.1797513656,0.0004827613|H,0.9458511011,2.6995764098,-0.0015431 561|H,-1.8270325555,2.4627417728,-0.0023578488|H,-2.9202841169,0.28729 97398,-0.0012375685|B,0.3364912607,1.6444093438,-0.0010880805||Version =EM64W-G09RevD.01|State=1-A|HF=-219.0205223|RMSD=5.515e-009|RMSF=1.579 e-004|Dipole=-0.5600348,-0.9699418,0.0004483|Quadrupole=-0.0874442,-2. 3583739,2.4458181,-1.9668588,0.0004736,0.0023496|PG=C01 [X(C5H6B1)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 16:36:34 2014.