Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 544. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mh4412\Desktop\inorganic comp\part 2\boratabenzene\MH_ boratabenzene_opt.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 opt ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -2.0418 2.22669 0. C -0.64664 2.22669 0. C 0.0509 3.43444 0. C -0.64676 4.64295 -0.0012 C -2.73918 3.43466 -0.00068 H -2.59156 1.27437 0.00045 H -0.09713 1.27418 0.00132 H 1.15058 3.43452 0.00063 H -0.09656 5.59509 -0.00126 H -3.83879 3.43485 -0.00086 B -2.04158 4.64287 -0.00168 H -2.6314 5.66489 -0.00293 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(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,11) 1.3948 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,11) 1.3951 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 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(2,3,4) 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(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,10) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0 estimate D2E/DX2 ! ! A15 A(10,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(4,11,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,11,12) 119.9865 estimate D2E/DX2 ! ! A18 A(5,11,12) 120.0088 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(2,1,5,10) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,10) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -179.9798 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(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,11) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,11,12) -179.9869 estimate D2E/DX2 ! ! D19 D(9,4,11,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 0.0437 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 179.9624 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 179.9881 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.0119 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041801 2.226688 0.000000 2 6 0 -0.646641 2.226688 0.000000 3 6 0 0.050897 3.434439 0.000000 4 6 0 -0.646757 4.642948 -0.001199 5 6 0 -2.739183 3.434664 -0.000682 6 1 0 -2.591560 1.274371 0.000450 7 1 0 -0.097133 1.274175 0.001315 8 1 0 1.150577 3.434519 0.000634 9 1 0 -0.096557 5.595091 -0.001258 10 1 0 -3.838787 3.434847 -0.000862 11 5 0 -2.041582 4.642870 -0.001678 12 1 0 -2.631398 5.664886 -0.002926 --------------------------------------------------------------------- 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 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 2.165365 3.413128 3.889684 3.412999 1.099604 11 B 2.416183 2.789946 2.416356 1.394825 1.395138 12 H 3.488386 3.969946 3.488496 2.232299 2.232825 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 2.494641 4.320704 4.989364 4.320988 0.000000 11 B 3.413102 3.889601 3.413209 2.165606 2.165471 12 H 4.390696 5.069601 4.390659 2.535803 2.535915 11 12 11 B 0.000000 12 H 1.180000 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 -1.208063 -0.665514 0.000002 2 6 0 0.000303 -1.362882 -0.000373 3 6 0 1.208142 -0.665498 0.000191 4 6 0 1.207967 0.729929 -0.000068 5 6 0 -1.208269 0.729315 0.000259 6 1 0 -2.160231 -1.215531 0.000007 7 1 0 0.000126 -2.462538 0.000201 8 1 0 2.160629 -1.215102 0.000529 9 1 0 2.160430 1.279576 0.000317 10 1 0 -2.160559 1.279110 0.000375 11 5 0 -0.000148 1.427063 -0.000172 12 1 0 -0.000142 2.607063 -0.000625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7866210 5.6864694 2.8680542 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 192.9758158824 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= 9.23D-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) = -218.997164784 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0067 ********************************************************************** 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 -- -9.98020 -9.98017 -9.97415 -9.92840 -9.92837 Alpha occ. eigenvalues -- -6.42758 -0.61044 -0.51700 -0.46434 -0.36763 Alpha occ. eigenvalues -- -0.32622 -0.29290 -0.20205 -0.19991 -0.19738 Alpha occ. eigenvalues -- -0.17147 -0.13719 -0.08450 -0.07646 -0.03202 Alpha occ. eigenvalues -- 0.00345 Alpha virt. eigenvalues -- 0.21808 0.24522 0.26916 0.31841 0.33656 Alpha virt. eigenvalues -- 0.35304 0.35507 0.39543 0.43774 0.47542 Alpha virt. eigenvalues -- 0.49481 0.51258 0.51770 0.60983 0.61977 Alpha virt. eigenvalues -- 0.67823 0.69632 0.73369 0.76333 0.78717 Alpha virt. eigenvalues -- 0.80199 0.80599 0.81551 0.86344 0.87056 Alpha virt. eigenvalues -- 0.92224 0.92887 0.94884 1.00088 1.00263 Alpha virt. eigenvalues -- 1.02569 1.02954 1.03713 1.08375 1.11237 Alpha virt. eigenvalues -- 1.12915 1.21390 1.24921 1.27969 1.30106 Alpha virt. eigenvalues -- 1.34057 1.41523 1.41531 1.41547 1.49469 Alpha virt. eigenvalues -- 1.56939 1.59876 1.62074 1.62413 1.64582 Alpha virt. eigenvalues -- 1.75319 1.87196 1.93360 2.06681 2.10943 Alpha virt. eigenvalues -- 2.12169 2.15228 2.15541 2.15811 2.20340 Alpha virt. eigenvalues -- 2.21702 2.25920 2.27368 2.44304 2.50562 Alpha virt. eigenvalues -- 2.51747 2.54781 2.55162 2.58142 2.58265 Alpha virt. eigenvalues -- 2.59985 2.60639 2.61287 2.67787 2.68629 Alpha virt. eigenvalues -- 2.68840 2.74079 2.76779 2.78908 2.85781 Alpha virt. eigenvalues -- 2.95379 2.98085 3.02128 3.19474 3.21023 Alpha virt. eigenvalues -- 3.28214 3.38175 3.40689 3.42213 3.53162 Alpha virt. eigenvalues -- 3.66496 3.69519 3.90470 4.18376 4.41767 Alpha virt. eigenvalues -- 4.42701 4.66371 4.70734 5.00727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887789 0.517149 -0.040919 -0.034814 0.585644 0.321555 2 C 0.517149 5.024186 0.517447 -0.029846 -0.029819 -0.074785 3 C -0.040919 0.517447 4.887959 0.585256 -0.034839 0.007313 4 C -0.034814 -0.029846 0.585256 4.682244 -0.007650 0.000315 5 C 0.585644 -0.029819 -0.034839 -0.007650 4.682375 -0.053757 6 H 0.321555 -0.074785 0.007313 0.000315 -0.053757 0.842801 7 H -0.055559 0.341780 -0.055589 0.005729 0.005732 -0.009699 8 H 0.007310 -0.074792 0.321548 -0.053714 0.000315 -0.000217 9 H 0.001082 0.009169 -0.046370 0.315306 0.004258 0.000023 10 H -0.046385 0.009170 0.001082 0.004252 0.315317 -0.015219 11 B -0.020309 -0.102971 -0.020316 0.593624 0.593221 0.011729 12 H 0.001897 0.002505 0.001905 -0.029792 -0.029807 -0.000328 7 8 9 10 11 12 1 C -0.055559 0.007310 0.001082 -0.046385 -0.020309 0.001897 2 C 0.341780 -0.074792 0.009169 0.009170 -0.102971 0.002505 3 C -0.055589 0.321548 -0.046370 0.001082 -0.020316 0.001905 4 C 0.005729 -0.053714 0.315306 0.004252 0.593624 -0.029792 5 C 0.005732 0.000315 0.004258 0.315317 0.593221 -0.029807 6 H -0.009699 -0.000217 0.000023 -0.015219 0.011729 -0.000328 7 H 0.805352 -0.009709 -0.000261 -0.000262 0.001067 0.000022 8 H -0.009709 0.842746 -0.015198 0.000023 0.011729 -0.000328 9 H -0.000261 -0.015198 0.855301 -0.000325 -0.069783 -0.006580 10 H -0.000262 0.000023 -0.000325 0.855254 -0.069781 -0.006570 11 B 0.001067 0.011729 -0.069783 -0.069781 3.930335 0.306213 12 H 0.000022 -0.000328 -0.006580 -0.006570 0.306213 0.994862 Mulliken charges: 1 1 C -0.124440 2 C -0.109194 3 C -0.124476 4 C -0.030912 5 C -0.030991 6 H -0.029732 7 H -0.028604 8 H -0.029712 9 H -0.046624 10 H -0.046558 11 B -0.164758 12 H -0.233998 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154172 2 C -0.137798 3 C -0.154189 4 C -0.077535 5 C -0.077549 11 B -0.398756 Electronic spatial extent (au): = 477.7969 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -2.8033 Z= 0.0010 Tot= 2.8033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4059 YY= -49.5600 ZZ= -41.4237 XY= -0.0009 XZ= 0.0009 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3906 YY= -4.7635 ZZ= 3.3729 XY= -0.0009 XZ= 0.0009 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -25.5312 ZZZ= 0.0015 XYY= -0.0027 XXY= -3.6113 XXZ= 0.0015 XZZ= -0.0020 YZZ= -1.9856 YYZ= 0.0065 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.1968 YYYY= -409.2111 ZZZZ= -45.9730 XXXY= -0.0056 XXXZ= 0.0029 YYYX= 0.0047 YYYZ= 0.0073 ZZZX= 0.0011 ZZZY= 0.0001 XXYY= -118.1179 XXZZ= -67.1289 YYZZ= -69.8218 XXYZ= 0.0006 YYXZ= 0.0010 ZZXY= -0.0014 N-N= 1.929758158824D+02 E-N=-9.020147326603D+02 KE= 2.175308373422D+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 -0.013022449 -0.005180157 -0.000009995 2 6 0.009132217 -0.016277491 0.000098813 3 6 0.010959692 0.009213822 -0.000044546 4 6 0.083781238 0.006534256 0.000058551 5 6 -0.047582400 -0.068700988 0.000015852 6 1 0.004370298 -0.000286702 0.000002791 7 1 -0.002270429 0.003971667 -0.000029468 8 1 -0.001985098 -0.003930840 -0.000001842 9 1 0.007425662 -0.005423939 -0.000008837 10 1 0.000927606 -0.009179006 0.000010133 11 5 -0.040738276 0.070258640 -0.000082992 12 1 -0.010998062 0.019000739 -0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.083781238 RMS 0.024778325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092044694 RMS 0.019143020 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 --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 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 0.26185 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=-4.24768818D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.06620576 RMS(Int)= 0.00146335 Iteration 2 RMS(Cart)= 0.00184485 RMS(Int)= 0.00025927 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00025927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01500 0.00000 0.02181 0.02141 2.65788 R2 2.63584 0.00739 0.00000 0.01412 0.01410 2.64995 R3 2.07796 -0.00194 0.00000 -0.00494 -0.00494 2.07302 R4 2.63562 0.01525 0.00000 0.02224 0.02184 2.65747 R5 2.07805 -0.00457 0.00000 -0.01168 -0.01168 2.06637 R6 2.63697 0.00702 0.00000 0.01343 0.01342 2.65039 R7 2.07809 -0.00199 0.00000 -0.00507 -0.00507 2.07303 R8 2.07809 -0.00098 0.00000 -0.00250 -0.00250 2.07559 R9 2.63584 0.09204 0.00000 0.18269 0.18308 2.81892 R10 2.07795 -0.00093 0.00000 -0.00237 -0.00237 2.07558 R11 2.63643 0.09181 0.00000 0.18245 0.18284 2.81927 R12 2.22988 0.02195 0.00000 0.06992 0.06992 2.29979 A1 2.09437 0.00955 0.00000 0.02179 0.02138 2.11575 A2 2.09435 -0.00885 0.00000 -0.03043 -0.03023 2.06412 A3 2.09447 -0.00069 0.00000 0.00864 0.00885 2.10332 A4 2.09455 0.01334 0.00000 0.02229 0.02148 2.11603 A5 2.09406 -0.00665 0.00000 -0.01105 -0.01065 2.08341 A6 2.09458 -0.00669 0.00000 -0.01123 -0.01083 2.08375 A7 2.09429 0.00959 0.00000 0.02190 0.02149 2.11578 A8 2.09462 -0.00888 0.00000 -0.03050 -0.03029 2.06432 A9 2.09427 -0.00071 0.00000 0.00860 0.00880 2.10308 A10 2.09407 -0.00705 0.00000 -0.04317 -0.04337 2.05070 A11 2.09429 -0.00489 0.00000 -0.00461 -0.00421 2.09008 A12 2.09483 0.01195 0.00000 0.04778 0.04758 2.14241 A13 2.09453 -0.00708 0.00000 -0.04332 -0.04352 2.05102 A14 2.09440 -0.00491 0.00000 -0.00466 -0.00426 2.09013 A15 2.09426 0.01199 0.00000 0.04798 0.04778 2.14203 A16 2.09448 -0.02266 0.00000 -0.05672 -0.05588 2.03860 A17 2.09416 0.01136 0.00000 0.02851 0.02809 2.12225 A18 2.09455 0.01130 0.00000 0.02821 0.02779 2.12234 D1 0.00056 -0.00001 0.00000 -0.00020 -0.00020 0.00036 D2 3.14078 0.00001 0.00000 0.00021 0.00022 3.14099 D3 -3.14112 -0.00001 0.00000 -0.00018 -0.00019 -3.14131 D4 -0.00091 0.00002 0.00000 0.00023 0.00023 -0.00068 D5 3.14140 0.00001 0.00000 0.00011 0.00010 3.14150 D6 0.00026 0.00000 0.00000 -0.00010 -0.00010 0.00016 D7 -0.00010 0.00001 0.00000 0.00009 0.00009 -0.00001 D8 -3.14124 -0.00001 0.00000 -0.00011 -0.00011 -3.14135 D9 -0.00099 0.00002 0.00000 0.00035 0.00036 -0.00063 D10 3.14093 0.00001 0.00000 0.00021 0.00022 3.14115 D11 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14126 D12 0.00072 -0.00002 0.00000 -0.00020 -0.00020 0.00052 D13 -3.14153 -0.00001 0.00000 -0.00007 -0.00007 3.14158 D14 0.00060 -0.00002 0.00000 -0.00024 -0.00023 0.00036 D15 -0.00026 0.00000 0.00000 0.00006 0.00006 -0.00020 D16 -3.14132 -0.00001 0.00000 -0.00011 -0.00010 -3.14142 D17 0.00023 -0.00001 0.00000 -0.00008 -0.00008 0.00014 D18 -3.14136 0.00000 0.00000 -0.00002 -0.00002 -3.14139 D19 -3.14083 -0.00002 0.00000 -0.00023 -0.00022 -3.14106 D20 0.00076 -0.00001 0.00000 -0.00016 -0.00017 0.00060 D21 -0.00066 0.00002 0.00000 0.00026 0.00026 -0.00040 D22 3.14094 0.00001 0.00000 0.00020 0.00020 3.14113 D23 3.14138 0.00001 0.00000 0.00008 0.00007 3.14146 D24 -0.00021 0.00000 0.00000 0.00002 0.00001 -0.00020 Item Value Threshold Converged? Maximum Force 0.092045 0.000450 NO RMS Force 0.019143 0.000300 NO Maximum Displacement 0.231176 0.001800 NO RMS Displacement 0.065677 0.001200 NO Predicted change in Energy=-2.309735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055013 2.214802 0.000025 2 6 0 -0.648605 2.229938 0.000174 3 6 0 0.067727 3.440089 -0.000040 4 6 0 -0.593997 4.676699 -0.001170 5 6 0 -2.794794 3.406081 -0.000781 6 1 0 -2.564073 1.243074 0.000480 7 1 0 -0.102080 1.282839 0.001383 8 1 0 1.163806 3.395189 0.000521 9 1 0 0.025776 5.583488 -0.001266 10 1 0 -3.890015 3.323241 -0.000943 11 5 0 -2.085122 4.718372 -0.001700 12 1 0 -2.693530 5.772376 -0.002890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406489 0.000000 3 C 2.450991 1.406271 0.000000 4 C 2.862780 2.447371 1.402528 0.000000 5 C 1.402292 2.447333 2.862723 2.541255 0.000000 6 H 1.096995 2.154743 3.428301 3.958660 2.175278 7 H 2.163910 1.093476 2.163924 3.429326 3.429121 8 H 3.428427 2.154679 1.096998 2.175348 3.958615 9 H 3.959512 3.420685 2.143809 1.098355 3.563245 10 H 2.143798 3.420825 3.959466 3.563086 1.098349 11 B 2.503752 2.873306 2.503751 1.491708 1.491892 12 H 3.614422 4.090304 3.614431 2.368238 2.368461 6 7 8 9 10 6 H 0.000000 7 H 2.462315 0.000000 8 H 4.304496 2.462619 0.000000 9 H 5.054356 4.302550 2.466529 0.000000 10 H 2.466823 4.302522 5.054333 4.521298 0.000000 11 B 3.508147 3.966781 3.508041 2.281297 2.281234 12 H 4.531153 5.183780 4.531012 2.725859 2.725773 11 12 11 B 0.000000 12 H 1.216999 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 -1.225709 -0.677555 -0.000003 2 6 0 -0.000292 -1.367892 -0.000250 3 6 0 1.225281 -0.678279 0.000108 4 6 0 1.270794 0.723510 -0.000035 5 6 0 -1.270462 0.724022 0.000172 6 1 0 -2.152548 -1.264384 -0.000026 7 1 0 -0.000753 -2.461368 0.000191 8 1 0 2.151948 -1.265385 0.000324 9 1 0 2.261021 1.198731 0.000274 10 1 0 -2.260277 1.200086 0.000272 11 5 0 0.000432 1.505413 -0.000108 12 1 0 0.000777 2.722412 -0.000444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5732020 5.3518964 2.7301539 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 188.8443077534 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= 1.02D-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\mh4412\Desktop\inorganic comp\part 2\boratabenzene\MH_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000002 0.000192 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) = -219.019594413 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0094 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 -0.001343170 0.004736024 -0.000011806 2 6 0.002337426 -0.004266066 0.000059736 3 6 -0.003425845 0.003742311 -0.000029637 4 6 0.012571115 -0.001988367 0.000027512 5 6 -0.004606473 -0.011673372 -0.000015543 6 1 0.001244937 -0.000099332 0.000003694 7 1 -0.000390909 0.000705567 -0.000019052 8 1 -0.000540035 -0.001142797 -0.000000718 9 1 0.001632794 -0.002400458 -0.000009468 10 1 0.001257640 -0.002641174 0.000002554 11 5 -0.007833639 0.013480203 -0.000016088 12 1 -0.000903841 0.001547460 0.000008816 ------------------------------------------------------------------- Cartesian Forces: Max 0.013480203 RMS 0.004282410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012981067 RMS 0.002970886 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= -2.24D-02 DEPred=-2.31D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02257 Eigenvalues --- 0.02411 0.02459 0.02566 0.02684 0.15887 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21690 0.22000 0.22013 0.26400 0.33683 Eigenvalues --- 0.33718 0.33721 0.33724 0.33730 0.40524 Eigenvalues --- 0.42303 0.45992 0.46456 0.46468 0.48102 RFO step: Lambda=-5.53147196D-04 EMin= 2.15305788D-02 Quartic linear search produced a step of 0.22821. Iteration 1 RMS(Cart)= 0.02082966 RMS(Int)= 0.00030184 Iteration 2 RMS(Cart)= 0.00036758 RMS(Int)= 0.00008821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65788 -0.00076 0.00489 -0.00833 -0.00357 2.65431 R2 2.64995 -0.00205 0.00322 -0.00827 -0.00506 2.64489 R3 2.07302 -0.00049 -0.00113 -0.00083 -0.00196 2.07106 R4 2.65747 -0.00065 0.00498 -0.00813 -0.00328 2.65419 R5 2.06637 -0.00081 -0.00266 -0.00068 -0.00335 2.06302 R6 2.65039 -0.00217 0.00306 -0.00846 -0.00541 2.64499 R7 2.07303 -0.00049 -0.00116 -0.00082 -0.00197 2.07105 R8 2.07559 -0.00106 -0.00057 -0.00337 -0.00395 2.07164 R9 2.81892 0.01298 0.04178 -0.00069 0.04123 2.86014 R10 2.07558 -0.00105 -0.00054 -0.00338 -0.00392 2.07166 R11 2.81927 0.01290 0.04173 -0.00079 0.04106 2.86033 R12 2.29979 0.00179 0.01596 -0.00439 0.01156 2.31136 A1 2.11575 0.00329 0.00488 0.01041 0.01515 2.13090 A2 2.06412 -0.00284 -0.00690 -0.01128 -0.01811 2.04601 A3 2.10332 -0.00045 0.00202 0.00087 0.00296 2.10628 A4 2.11603 -0.00074 0.00490 -0.01622 -0.01159 2.10444 A5 2.08341 0.00038 -0.00243 0.00821 0.00591 2.08932 A6 2.08375 0.00035 -0.00247 0.00801 0.00568 2.08943 A7 2.11578 0.00329 0.00490 0.01039 0.01515 2.13094 A8 2.06432 -0.00285 -0.00691 -0.01139 -0.01823 2.04609 A9 2.10308 -0.00044 0.00201 0.00100 0.00308 2.10616 A10 2.05070 -0.00285 -0.00990 -0.01709 -0.02705 2.02365 A11 2.09008 0.00009 -0.00096 0.00539 0.00456 2.09463 A12 2.14241 0.00276 0.01086 0.01170 0.02249 2.16490 A13 2.05102 -0.00287 -0.00993 -0.01725 -0.02725 2.02377 A14 2.09013 0.00008 -0.00097 0.00535 0.00451 2.09464 A15 2.14203 0.00279 0.01090 0.01190 0.02274 2.16477 A16 2.03860 -0.00601 -0.01275 -0.01532 -0.02778 2.01082 A17 2.12225 0.00302 0.00641 0.00772 0.01398 2.13623 A18 2.12234 0.00300 0.00634 0.00760 0.01380 2.13614 D1 0.00036 -0.00001 -0.00005 -0.00047 -0.00051 -0.00015 D2 3.14099 0.00001 0.00005 0.00060 0.00065 -3.14155 D3 -3.14131 -0.00001 -0.00004 -0.00042 -0.00047 3.14141 D4 -0.00068 0.00001 0.00005 0.00064 0.00069 0.00001 D5 3.14150 0.00000 0.00002 0.00017 0.00018 -3.14150 D6 0.00016 0.00000 -0.00002 -0.00022 -0.00025 -0.00009 D7 -0.00001 0.00000 0.00002 0.00012 0.00013 0.00012 D8 -3.14135 -0.00001 -0.00003 -0.00027 -0.00029 3.14154 D9 -0.00063 0.00001 0.00008 0.00085 0.00093 0.00030 D10 3.14115 0.00001 0.00005 0.00056 0.00061 -3.14143 D11 -3.14126 0.00000 -0.00001 -0.00022 -0.00023 -3.14149 D12 0.00052 -0.00001 -0.00004 -0.00051 -0.00055 -0.00003 D13 3.14158 0.00000 -0.00002 -0.00015 -0.00018 3.14141 D14 0.00036 -0.00001 -0.00005 -0.00051 -0.00056 -0.00019 D15 -0.00020 0.00000 0.00001 0.00014 0.00015 -0.00005 D16 -3.14142 0.00000 -0.00002 -0.00021 -0.00023 3.14153 D17 0.00014 0.00000 -0.00002 -0.00016 -0.00018 -0.00004 D18 -3.14139 0.00000 -0.00001 -0.00008 -0.00009 -3.14148 D19 -3.14106 -0.00001 -0.00005 -0.00053 -0.00058 3.14155 D20 0.00060 -0.00001 -0.00004 -0.00045 -0.00049 0.00011 D21 -0.00040 0.00001 0.00006 0.00052 0.00058 0.00018 D22 3.14113 0.00001 0.00004 0.00044 0.00048 -3.14157 D23 3.14146 0.00000 0.00002 0.00012 0.00012 3.14158 D24 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 Item Value Threshold Converged? Maximum Force 0.012981 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.078925 0.001800 NO RMS Displacement 0.020777 0.001200 NO Predicted change in Energy=-6.823082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052713 2.222042 0.000075 2 6 0 -0.648131 2.229009 0.000627 3 6 0 0.060312 3.441787 -0.000119 4 6 0 -0.588473 4.682006 -0.001077 5 6 0 -2.802162 3.404096 -0.001048 6 1 0 -2.549307 1.245046 0.000530 7 1 0 -0.102388 1.283505 0.001460 8 1 0 1.154704 3.383306 0.000205 9 1 0 0.062664 5.563948 -0.001417 10 1 0 -3.891557 3.281476 -0.001307 11 5 0 -2.100671 4.745350 -0.001590 12 1 0 -2.712199 5.804618 -0.002545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404599 0.000000 3 C 2.439805 1.404536 0.000000 4 C 2.862765 2.453723 1.399667 0.000000 5 C 1.399617 2.453707 2.862722 2.556065 0.000000 6 H 1.095959 2.140713 3.411126 3.956964 2.173806 7 H 2.164399 1.091703 2.164407 3.433089 3.433030 8 H 3.411166 2.140705 1.095954 2.173774 3.956921 9 H 3.955143 3.409846 2.122163 1.096267 3.587783 10 H 2.122204 3.409912 3.955119 3.587736 1.096275 11 B 2.523765 2.905486 2.523712 1.513523 1.513622 12 H 3.642771 4.128603 3.642773 2.402180 2.402208 6 7 8 9 10 6 H 0.000000 7 H 2.447221 0.000000 8 H 4.276897 2.447334 0.000000 9 H 5.047307 4.283625 2.438802 0.000000 10 H 2.438992 4.283655 5.047289 4.565692 0.000000 11 B 3.528938 3.997189 3.528829 2.313032 2.313051 12 H 4.562482 5.220306 4.562423 2.785281 2.785163 11 12 11 B 0.000000 12 H 1.223118 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 -1.220081 -0.677110 0.000003 2 6 0 -0.000306 -1.373564 0.000085 3 6 0 1.219725 -0.677686 -0.000081 4 6 0 1.278196 0.720759 0.000020 5 6 0 -1.277870 0.721313 -0.000067 6 1 0 -2.138738 -1.274768 -0.000036 7 1 0 -0.000607 -2.465267 0.000094 8 1 0 2.138159 -1.275677 -0.000166 9 1 0 2.283139 1.158812 0.000057 10 1 0 -2.282553 1.159981 -0.000041 11 5 0 0.000398 1.531922 0.000061 12 1 0 0.000630 2.755039 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5112142 5.3400967 2.7121531 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 188.3751678244 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\mh4412\Desktop\inorganic comp\part 2\boratabenzene\MH_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 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) = -219.020504013 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.000269553 0.001064128 0.000001559 2 6 0.000371726 -0.000703479 -0.000018646 3 6 -0.001047635 0.000346277 0.000018607 4 6 0.000782310 -0.000879303 -0.000002366 5 6 0.000369072 -0.001057503 0.000013263 6 1 -0.000791489 -0.000213459 0.000003099 7 1 -0.000015820 0.000036560 -0.000001564 8 1 0.000583431 0.000569462 0.000002044 9 1 0.000048045 0.000373456 -0.000004097 10 1 -0.000341345 0.000135957 -0.000004662 11 5 -0.001126998 0.001882472 -0.000012537 12 1 0.000899150 -0.001554568 0.000005300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882472 RMS 0.000652993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795874 RMS 0.000374846 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= -9.10D-04 DEPred=-6.82D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 8.4853D-01 2.7962D-01 Trust test= 1.33D+00 RLast= 9.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02254 Eigenvalues --- 0.02420 0.02468 0.02561 0.02684 0.14959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16227 Eigenvalues --- 0.20940 0.22000 0.22011 0.26621 0.33578 Eigenvalues --- 0.33721 0.33721 0.33730 0.33865 0.36152 Eigenvalues --- 0.42271 0.45138 0.46455 0.46468 0.47298 RFO step: Lambda=-2.90025337D-05 EMin= 2.15301217D-02 Quartic linear search produced a step of -0.01777. Iteration 1 RMS(Cart)= 0.00199774 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65431 0.00053 0.00006 0.00109 0.00116 2.65547 R2 2.64489 -0.00061 0.00009 -0.00139 -0.00130 2.64360 R3 2.07106 0.00055 0.00003 0.00155 0.00158 2.07265 R4 2.65419 0.00055 0.00006 0.00116 0.00122 2.65541 R5 2.06302 -0.00004 0.00006 -0.00020 -0.00014 2.06288 R6 2.64499 -0.00063 0.00010 -0.00143 -0.00134 2.64365 R7 2.07105 0.00055 0.00004 0.00156 0.00159 2.07265 R8 2.07164 0.00033 0.00007 0.00087 0.00094 2.07258 R9 2.86014 0.00020 -0.00073 0.00150 0.00076 2.86091 R10 2.07166 0.00032 0.00007 0.00085 0.00092 2.07258 R11 2.86033 0.00016 -0.00073 0.00140 0.00067 2.86101 R12 2.31136 -0.00180 -0.00021 -0.00642 -0.00662 2.30473 A1 2.13090 0.00020 -0.00027 0.00134 0.00107 2.13197 A2 2.04601 0.00053 0.00032 0.00295 0.00328 2.04929 A3 2.10628 -0.00073 -0.00005 -0.00429 -0.00435 2.10193 A4 2.10444 -0.00044 0.00021 -0.00204 -0.00184 2.10260 A5 2.08932 0.00022 -0.00011 0.00105 0.00095 2.09027 A6 2.08943 0.00022 -0.00010 0.00099 0.00089 2.09031 A7 2.13094 0.00020 -0.00027 0.00132 0.00105 2.13199 A8 2.04609 0.00052 0.00032 0.00290 0.00323 2.04932 A9 2.10616 -0.00072 -0.00005 -0.00422 -0.00428 2.10188 A10 2.02365 0.00017 0.00048 0.00047 0.00095 2.02460 A11 2.09463 0.00005 -0.00008 0.00024 0.00016 2.09479 A12 2.16490 -0.00021 -0.00040 -0.00071 -0.00111 2.16379 A13 2.02377 0.00015 0.00048 0.00041 0.00089 2.02466 A14 2.09464 0.00005 -0.00008 0.00024 0.00015 2.09480 A15 2.16477 -0.00020 -0.00040 -0.00064 -0.00105 2.16372 A16 2.01082 -0.00006 0.00049 -0.00109 -0.00060 2.01022 A17 2.13623 0.00003 -0.00025 0.00054 0.00029 2.13652 A18 2.13614 0.00003 -0.00025 0.00055 0.00031 2.13645 D1 -0.00015 0.00000 0.00001 0.00021 0.00022 0.00007 D2 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14155 D3 3.14141 0.00000 0.00001 0.00021 0.00022 -3.14155 D4 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D5 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14158 D6 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D7 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00001 D8 3.14154 0.00000 0.00001 0.00006 0.00006 -3.14159 D9 0.00030 -0.00001 -0.00002 -0.00036 -0.00038 -0.00008 D10 -3.14143 0.00000 -0.00001 -0.00016 -0.00017 3.14158 D11 -3.14149 0.00000 0.00000 -0.00016 -0.00016 3.14153 D12 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D13 3.14141 0.00001 0.00000 0.00023 0.00023 -3.14154 D14 -0.00019 0.00001 0.00001 0.00023 0.00024 0.00004 D15 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D16 3.14153 0.00000 0.00000 0.00003 0.00003 3.14157 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 -3.14148 0.00000 0.00000 -0.00010 -0.00010 -3.14158 D19 3.14155 0.00000 0.00001 0.00003 0.00005 3.14159 D20 0.00011 0.00000 0.00001 -0.00010 -0.00010 0.00001 D21 0.00018 0.00000 -0.00001 -0.00018 -0.00019 -0.00002 D22 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D23 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D24 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00004 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.008487 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-1.478153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052649 2.222141 0.000080 2 6 0 -0.647448 2.227810 0.000518 3 6 0 0.060214 3.441789 -0.000017 4 6 0 -0.588069 4.681472 -0.001089 5 6 0 -2.801904 3.403506 -0.000971 6 1 0 -2.553726 1.246495 0.000572 7 1 0 -0.101721 1.282382 0.001300 8 1 0 1.155682 3.387797 0.000371 9 1 0 0.062645 5.564342 -0.001473 10 1 0 -3.891875 3.281643 -0.001242 11 5 0 -2.100651 4.745287 -0.001653 12 1 0 -2.710417 5.801525 -0.002602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405212 0.000000 3 C 2.439617 1.405180 0.000000 4 C 2.862395 2.454381 1.398959 0.000000 5 C 1.398930 2.454372 2.862374 2.556220 0.000000 6 H 1.096797 2.144033 3.413503 3.957635 2.171242 7 H 2.165471 1.091628 2.165471 3.433708 3.433679 8 H 3.413523 2.144026 1.096797 2.171236 3.957617 9 H 3.955348 3.411258 2.122555 1.096763 3.588154 10 H 2.122569 3.411286 3.955333 3.588127 1.096763 11 B 2.523603 2.906801 2.523578 1.513927 1.513979 12 H 3.639321 4.126414 3.639335 2.399767 2.399764 6 7 8 9 10 6 H 0.000000 7 H 2.452268 0.000000 8 H 4.283092 2.452312 0.000000 9 H 5.048684 4.285114 2.435587 0.000000 10 H 2.435667 4.285128 5.048673 4.566064 0.000000 11 B 3.528006 3.998429 3.527957 2.313157 2.313166 12 H 4.557726 5.218042 4.557720 2.783187 2.783101 11 12 11 B 0.000000 12 H 1.219613 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 -1.219882 -0.676908 0.000010 2 6 0 -0.000121 -1.374623 -0.000020 3 6 0 1.219736 -0.677141 0.000023 4 6 0 1.278175 0.720597 0.000003 5 6 0 -1.278045 0.720812 0.000005 6 1 0 -2.141662 -1.271286 0.000014 7 1 0 -0.000243 -2.466251 -0.000058 8 1 0 2.141430 -1.271652 0.000006 9 1 0 2.283153 1.159808 -0.000007 10 1 0 -2.282911 1.160282 0.000019 11 5 0 0.000164 1.532178 -0.000010 12 1 0 0.000234 2.751791 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117702 5.3385363 2.7118852 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 188.3652498785 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\mh4412\Desktop\inorganic comp\part 2\boratabenzene\MH_boratabenzene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 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) = -219.020521781 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000193680 0.000181769 -0.000003377 2 6 0.000086719 -0.000179315 0.000004888 3 6 -0.000250470 -0.000051745 -0.000007146 4 6 0.000158310 -0.000236682 0.000001802 5 6 0.000127886 -0.000222834 0.000001881 6 1 -0.000115095 -0.000000219 -0.000000454 7 1 -0.000028737 0.000053556 0.000001460 8 1 0.000057408 0.000096115 0.000000726 9 1 -0.000044679 0.000052138 0.000000774 10 1 -0.000021993 0.000060072 -0.000000182 11 5 -0.000381125 0.000621126 -0.000001283 12 1 0.000218095 -0.000373982 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621126 RMS 0.000173172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432926 RMS 0.000086224 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= -1.78D-05 DEPred=-1.48D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4051D-02 Trust test= 1.20D+00 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02254 Eigenvalues --- 0.02420 0.02467 0.02561 0.02684 0.14289 Eigenvalues --- 0.14999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19386 0.22000 0.22157 0.24734 0.33548 Eigenvalues --- 0.33721 0.33721 0.33741 0.34146 0.36092 Eigenvalues --- 0.42269 0.46434 0.46467 0.46737 0.47314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.61366623D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25057 -0.25057 Iteration 1 RMS(Cart)= 0.00052414 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65547 -0.00005 0.00029 -0.00038 -0.00009 2.65538 R2 2.64360 -0.00005 -0.00033 0.00016 -0.00016 2.64343 R3 2.07265 0.00005 0.00040 -0.00016 0.00024 2.07288 R4 2.65541 -0.00003 0.00030 -0.00035 -0.00005 2.65536 R5 2.06288 -0.00006 -0.00004 -0.00021 -0.00024 2.06264 R6 2.64365 -0.00006 -0.00034 0.00014 -0.00019 2.64346 R7 2.07265 0.00005 0.00040 -0.00016 0.00024 2.07288 R8 2.07258 0.00002 0.00023 -0.00015 0.00008 2.07266 R9 2.86091 0.00003 0.00019 0.00010 0.00030 2.86120 R10 2.07258 0.00002 0.00023 -0.00015 0.00008 2.07266 R11 2.86101 0.00001 0.00017 0.00007 0.00024 2.86124 R12 2.30473 -0.00043 -0.00166 -0.00053 -0.00219 2.30254 A1 2.13197 0.00009 0.00027 0.00028 0.00055 2.13252 A2 2.04929 0.00006 0.00082 -0.00018 0.00064 2.04992 A3 2.10193 -0.00015 -0.00109 -0.00010 -0.00119 2.10074 A4 2.10260 -0.00016 -0.00046 -0.00054 -0.00100 2.10160 A5 2.09027 0.00008 0.00024 0.00028 0.00052 2.09079 A6 2.09031 0.00008 0.00022 0.00026 0.00048 2.09080 A7 2.13199 0.00009 0.00026 0.00028 0.00054 2.13253 A8 2.04932 0.00006 0.00081 -0.00020 0.00061 2.04993 A9 2.10188 -0.00015 -0.00107 -0.00008 -0.00115 2.10072 A10 2.02460 0.00003 0.00024 0.00002 0.00026 2.02486 A11 2.09479 0.00008 0.00004 0.00045 0.00049 2.09529 A12 2.16379 -0.00011 -0.00028 -0.00047 -0.00075 2.16304 A13 2.02466 0.00002 0.00022 -0.00001 0.00022 2.02488 A14 2.09480 0.00008 0.00004 0.00045 0.00049 2.09529 A15 2.16372 -0.00011 -0.00026 -0.00045 -0.00071 2.16301 A16 2.01022 -0.00018 -0.00015 -0.00093 -0.00108 2.00914 A17 2.13652 0.00009 0.00007 0.00045 0.00052 2.13704 A18 2.13645 0.00009 0.00008 0.00048 0.00056 2.13700 D1 0.00007 0.00000 0.00005 -0.00016 -0.00010 -0.00004 D2 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D3 -3.14155 0.00000 0.00006 -0.00011 -0.00005 3.14158 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.14158 0.00000 -0.00003 0.00006 0.00004 -3.14157 D6 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 D7 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 D8 -3.14159 0.00000 0.00002 -0.00003 -0.00002 3.14158 D9 -0.00008 0.00000 -0.00009 0.00022 0.00012 0.00004 D10 3.14158 0.00000 -0.00004 0.00006 0.00001 -3.14159 D11 3.14153 0.00000 -0.00004 0.00013 0.00009 -3.14156 D12 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D13 -3.14154 0.00000 0.00006 -0.00014 -0.00008 3.14156 D14 0.00004 0.00000 0.00006 -0.00013 -0.00007 -0.00003 D15 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D16 3.14157 0.00000 0.00001 0.00004 0.00004 -3.14158 D17 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D18 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D19 3.14159 0.00000 0.00001 0.00000 0.00002 -3.14158 D20 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 D21 -0.00002 0.00000 -0.00005 0.00006 0.00002 0.00000 D22 3.14156 0.00000 -0.00001 0.00004 0.00003 -3.14159 D23 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D24 -0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001784 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.167403D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0968 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0916 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.399 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0001 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5139 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.514 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2196 -DE/DX = -0.0004 ! ! A1 A(2,1,5) 122.1529 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 117.4155 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 120.4316 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 120.4702 -DE/DX = -0.0002 ! ! A5 A(1,2,7) 119.7636 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 119.7662 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.1539 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.4174 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 120.4287 -DE/DX = -0.0001 ! ! A10 A(3,4,9) 116.0012 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0229 -DE/DX = 0.0001 ! ! A12 A(9,4,11) 123.976 -DE/DX = -0.0001 ! ! A13 A(1,5,10) 116.0047 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0232 -DE/DX = 0.0001 ! ! A15 A(10,5,11) 123.9722 -DE/DX = -0.0001 ! ! A16 A(4,11,5) 115.177 -DE/DX = -0.0002 ! ! A17 A(4,11,12) 122.4137 -DE/DX = 0.0001 ! ! A18 A(5,11,12) 122.4093 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0038 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0026 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0024 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -180.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -0.0011 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0008 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 180.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0046 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0034 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0006 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0028 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0025 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0013 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -180.0016 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) -179.9991 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) -180.0001 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0007 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) -0.0009 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) -180.0016 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 179.9987 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052649 2.222141 0.000080 2 6 0 -0.647448 2.227810 0.000518 3 6 0 0.060214 3.441789 -0.000017 4 6 0 -0.588069 4.681472 -0.001089 5 6 0 -2.801904 3.403506 -0.000971 6 1 0 -2.553726 1.246495 0.000572 7 1 0 -0.101721 1.282382 0.001300 8 1 0 1.155682 3.387797 0.000371 9 1 0 0.062645 5.564342 -0.001473 10 1 0 -3.891875 3.281643 -0.001242 11 5 0 -2.100651 4.745287 -0.001653 12 1 0 -2.710417 5.801525 -0.002602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405212 0.000000 3 C 2.439617 1.405180 0.000000 4 C 2.862395 2.454381 1.398959 0.000000 5 C 1.398930 2.454372 2.862374 2.556220 0.000000 6 H 1.096797 2.144033 3.413503 3.957635 2.171242 7 H 2.165471 1.091628 2.165471 3.433708 3.433679 8 H 3.413523 2.144026 1.096797 2.171236 3.957617 9 H 3.955348 3.411258 2.122555 1.096763 3.588154 10 H 2.122569 3.411286 3.955333 3.588127 1.096763 11 B 2.523603 2.906801 2.523578 1.513927 1.513979 12 H 3.639321 4.126414 3.639335 2.399767 2.399764 6 7 8 9 10 6 H 0.000000 7 H 2.452268 0.000000 8 H 4.283092 2.452312 0.000000 9 H 5.048684 4.285114 2.435587 0.000000 10 H 2.435667 4.285128 5.048673 4.566064 0.000000 11 B 3.528006 3.998429 3.527957 2.313157 2.313166 12 H 4.557726 5.218042 4.557720 2.783187 2.783101 11 12 11 B 0.000000 12 H 1.219613 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 -1.219882 -0.676908 0.000010 2 6 0 -0.000121 -1.374623 -0.000020 3 6 0 1.219736 -0.677141 0.000023 4 6 0 1.278175 0.720597 0.000003 5 6 0 -1.278045 0.720812 0.000005 6 1 0 -2.141662 -1.271286 0.000014 7 1 0 -0.000243 -2.466251 -0.000058 8 1 0 2.141430 -1.271652 0.000006 9 1 0 2.283153 1.159808 -0.000007 10 1 0 -2.282911 1.160282 0.000019 11 5 0 0.000164 1.532178 -0.000010 12 1 0 0.000234 2.751791 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117702 5.3385363 2.7118852 ********************************************************************** 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 -- -9.98373 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36660 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09152 -0.08396 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21463 0.23251 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45224 Alpha virt. eigenvalues -- 0.48951 0.50931 0.51666 0.61199 0.61766 Alpha virt. eigenvalues -- 0.67921 0.69132 0.73807 0.76096 0.78805 Alpha virt. eigenvalues -- 0.80225 0.80423 0.81751 0.82594 0.83737 Alpha virt. eigenvalues -- 0.85614 0.86857 0.93695 0.98944 1.00631 Alpha virt. eigenvalues -- 1.01161 1.03243 1.03461 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16351 1.18781 1.26625 1.28268 Alpha virt. eigenvalues -- 1.30642 1.39433 1.39739 1.40918 1.48859 Alpha virt. eigenvalues -- 1.55981 1.58309 1.61756 1.62212 1.63734 Alpha virt. eigenvalues -- 1.75574 1.84665 1.86779 2.00347 2.06998 Alpha virt. eigenvalues -- 2.07250 2.08965 2.11645 2.11770 2.15270 Alpha virt. eigenvalues -- 2.18632 2.20394 2.28155 2.36366 2.45622 Alpha virt. eigenvalues -- 2.48134 2.50317 2.52051 2.52954 2.53666 Alpha virt. eigenvalues -- 2.58793 2.59217 2.60337 2.66657 2.66829 Alpha virt. eigenvalues -- 2.67684 2.73881 2.74793 2.77924 2.81016 Alpha virt. eigenvalues -- 2.88024 2.91968 2.93061 3.13318 3.19458 Alpha virt. eigenvalues -- 3.24153 3.31581 3.41453 3.42270 3.50916 Alpha virt. eigenvalues -- 3.61979 3.66294 3.86850 4.07514 4.38391 Alpha virt. eigenvalues -- 4.41723 4.61077 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860420 0.528613 -0.039812 -0.031083 0.574302 0.322488 2 C 0.528613 4.989882 0.528638 -0.037435 -0.037434 -0.070232 3 C -0.039812 0.528638 4.860426 0.574278 -0.031086 0.007306 4 C -0.031083 -0.037435 0.574278 4.812626 -0.011682 0.000213 5 C 0.574302 -0.037434 -0.031086 -0.011682 4.812666 -0.052686 6 H 0.322488 -0.070232 0.007306 0.000213 -0.052686 0.836314 7 H -0.054914 0.339929 -0.054916 0.006205 0.006206 -0.009984 8 H 0.007306 -0.070233 0.322489 -0.052684 0.000213 -0.000271 9 H 0.000828 0.008774 -0.043601 0.310768 0.003106 0.000018 10 H -0.043603 0.008774 0.000828 0.003105 0.310769 -0.016060 11 B -0.017384 -0.078153 -0.017387 0.559738 0.559699 0.009115 12 H 0.001134 0.001585 0.001134 -0.026289 -0.026293 -0.000189 7 8 9 10 11 12 1 C -0.054914 0.007306 0.000828 -0.043603 -0.017384 0.001134 2 C 0.339929 -0.070233 0.008774 0.008774 -0.078153 0.001585 3 C -0.054916 0.322489 -0.043601 0.000828 -0.017387 0.001134 4 C 0.006205 -0.052684 0.310768 0.003105 0.559738 -0.026289 5 C 0.006206 0.000213 0.003106 0.310769 0.559699 -0.026293 6 H -0.009984 -0.000271 0.000018 -0.016060 0.009115 -0.000189 7 H 0.803907 -0.009985 -0.000283 -0.000283 0.000678 0.000012 8 H -0.009985 0.836311 -0.016061 0.000018 0.009115 -0.000189 9 H -0.000283 -0.016061 0.840477 -0.000154 -0.060557 -0.002388 10 H -0.000283 0.000018 -0.000154 0.840467 -0.060551 -0.002388 11 B 0.000678 0.009115 -0.060557 -0.060551 3.844433 0.320738 12 H 0.000012 -0.000189 -0.002388 -0.002388 0.320738 0.958321 Mulliken charges: 1 1 C -0.108294 2 C -0.112708 3 C -0.108297 4 C -0.107760 5 C -0.107780 6 H -0.026032 7 H -0.026572 8 H -0.026031 9 H -0.040927 10 H -0.040923 11 B -0.069486 12 H -0.225190 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134326 2 C -0.139280 3 C -0.134327 4 C -0.148688 5 C -0.148704 11 B -0.294675 Electronic spatial extent (au): = 498.9330 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -2.8495 Z= 0.0000 Tot= 2.8495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8503 YY= -49.9740 ZZ= -41.9741 XY= -0.0007 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4158 YY= -4.7079 ZZ= 3.2920 XY= -0.0007 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -28.4356 ZZZ= 0.0000 XYY= -0.0022 XXY= -4.6427 XXZ= 0.0000 XZZ= -0.0003 YZZ= -2.6242 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.8031 YYYY= -431.2554 ZZZZ= -47.1667 XXXY= -0.0023 XXXZ= -0.0002 YYYX= -0.0061 YYYZ= 0.0012 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -124.8715 XXZZ= -70.9581 YYZZ= -73.2462 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0006 N-N= 1.883652498785D+02 E-N=-8.921603409560D+02 KE= 2.169325322997D+02 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|MH441 2|09-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||boratabenzene opt||-1,1|C,-2.0526489715,2.2221407868,0.00 00800552|C,-0.6474482505,2.2278099911,0.0005183464|C,0.0602141446,3.44 17891742,-0.0000166333|C,-0.5880693947,4.6814719945,-0.0010885076|C,-2 .8019035146,3.4035055907,-0.0009714807|H,-2.5537263737,1.246494762,0.0 005715339|H,-0.1017213164,1.2823823409,0.0012997928|H,1.1556815975,3.3 877966129,0.0003712661|H,0.0626445538,5.564341946,-0.0014730031|H,-3.8 918752827,3.2816433961,-0.0012421304|B,-2.1006506452,4.7452867927,-0.0 016527982|H,-2.7104171565,5.801524992,-0.0026022212||Version=EM64W-G09 RevD.01|State=1-A|HF=-219.0205218|RMSD=3.697e-009|RMSF=1.732e-004|Dipo le=0.5604503,-0.9709346,0.0008426|Quadrupole=-0.0851987,-2.3623403,2.4 47539,1.9712067,-0.0022501,0.0039594|PG=C01 [X(C5H6B1)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 10:30:29 2015.