Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3304. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\boratabenzene opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- optimisation Boratabenzene -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.7529 1.88224 0. C 0.64226 1.88224 0. C 1.3398 3.08999 0. C 0.64215 4.2985 -0.0012 C -1.45028 3.09022 -0.00068 H -1.30265 0.92992 0.00045 H 1.19177 0.92973 0.00132 H 2.43948 3.09007 0.00063 H 1.19235 5.25064 -0.00126 H -2.54988 3.0904 -0.00086 B -0.75268 4.29842 -0.00168 H -1.34249 5.32044 -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 -0.752896 1.882239 0.000000 2 6 0 0.642264 1.882239 0.000000 3 6 0 1.339802 3.089990 0.000000 4 6 0 0.642148 4.298499 -0.001199 5 6 0 -1.450278 3.090215 -0.000682 6 1 0 -1.302655 0.929922 0.000450 7 1 0 1.191772 0.929726 0.001315 8 1 0 2.439482 3.090070 0.000634 9 1 0 1.192348 5.250642 -0.001258 10 1 0 -2.549882 3.090398 -0.000862 11 5 0 -0.752677 4.298421 -0.001678 12 1 0 -1.342493 5.320437 -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 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7866210 5.6864694 2.8680542 Standard basis: 6-31G(d,p) (6D, 7F) 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.997164921 A.U. after 15 cycles NFock= 15 Conv=0.29D-09 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.60984 0.61976 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 2.06680 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 4.18375 4.41767 Alpha virt. eigenvalues -- 4.42700 4.66371 4.70734 5.00727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887788 0.517149 -0.040917 -0.034813 0.585643 0.321555 2 C 0.517149 5.024188 0.517446 -0.029847 -0.029819 -0.074785 3 C -0.040917 0.517446 4.887962 0.585253 -0.034841 0.007313 4 C -0.034813 -0.029847 0.585253 4.682235 -0.007652 0.000315 5 C 0.585643 -0.029819 -0.034841 -0.007652 4.682373 -0.053757 6 H 0.321555 -0.074785 0.007313 0.000315 -0.053757 0.842802 7 H -0.055558 0.341781 -0.055589 0.005729 0.005732 -0.009699 8 H 0.007310 -0.074792 0.321547 -0.053714 0.000315 -0.000217 9 H 0.001082 0.009169 -0.046370 0.315306 0.004259 0.000023 10 H -0.046385 0.009170 0.001082 0.004252 0.315317 -0.015219 11 B -0.020307 -0.102971 -0.020311 0.593627 0.593219 0.011729 12 H 0.001897 0.002505 0.001905 -0.029791 -0.029807 -0.000328 7 8 9 10 11 12 1 C -0.055558 0.007310 0.001082 -0.046385 -0.020307 0.001897 2 C 0.341781 -0.074792 0.009169 0.009170 -0.102971 0.002505 3 C -0.055589 0.321547 -0.046370 0.001082 -0.020311 0.001905 4 C 0.005729 -0.053714 0.315306 0.004252 0.593627 -0.029791 5 C 0.005732 0.000315 0.004259 0.315317 0.593219 -0.029807 6 H -0.009699 -0.000217 0.000023 -0.015219 0.011729 -0.000328 7 H 0.805349 -0.009709 -0.000261 -0.000262 0.001067 0.000022 8 H -0.009709 0.842747 -0.015198 0.000023 0.011729 -0.000328 9 H -0.000261 -0.015198 0.855303 -0.000325 -0.069783 -0.006580 10 H -0.000262 0.000023 -0.000325 0.855256 -0.069782 -0.006570 11 B 0.001067 0.011729 -0.069783 -0.069782 3.930342 0.306213 12 H 0.000022 -0.000328 -0.006580 -0.006570 0.306213 0.994859 Mulliken charges: 1 1 C -0.124442 2 C -0.109194 3 C -0.124480 4 C -0.030901 5 C -0.030983 6 H -0.029732 7 H -0.028603 8 H -0.029713 9 H -0.046624 10 H -0.046559 11 B -0.164772 12 H -0.233997 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154174 2 C -0.137797 3 C -0.154193 4 C -0.077525 5 C -0.077542 11 B -0.398769 Electronic spatial extent (au): = 1895.8585 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5888 Y= -17.1382 Z= 0.0055 Tot= 17.2117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0600 YY= -107.9459 ZZ= -41.4237 XY= 7.6249 XZ= -0.0029 YZ= 0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.7499 YY= -43.1361 ZZ= 23.3862 XY= 7.6249 XZ= -0.0029 YZ= 0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5450 YYY= -666.4373 ZZZ= 0.0732 XYY= 41.0004 XXY= -144.5158 XXZ= 0.0326 XZZ= 2.6160 YZZ= -128.5806 YYZ= 0.1354 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.2988 YYYY= -4020.6693 ZZZZ= -45.9733 XXXY= 47.4341 XXXZ= -0.0524 YYYX= 227.1164 YYYZ= 0.8744 ZZZX= -0.0481 ZZZY= 0.3289 XXYY= -590.2561 XXZZ= -67.9421 YYZZ= -468.1979 XXYZ= 0.1448 YYXZ= -0.1148 ZZXY= 9.2440 N-N= 1.929758158824D+02 E-N=-9.020147283121D+02 KE= 2.175308351076D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013021016 -0.005179626 -0.000009972 2 6 0.009132372 -0.016278922 0.000098851 3 6 0.010959500 0.009211683 -0.000044547 4 6 0.083780672 0.006536726 0.000058524 5 6 -0.047581851 -0.068701244 0.000015840 6 1 0.004370121 -0.000286543 0.000002785 7 1 -0.002270498 0.003972012 -0.000029488 8 1 -0.001984813 -0.003930735 -0.000001830 9 1 0.007425838 -0.005424010 -0.000008827 10 1 0.000927482 -0.009179048 0.000010138 11 5 -0.040739887 0.070259068 -0.000083011 12 1 -0.010997922 0.019000640 -0.000008463 ------------------------------------------------------------------- Cartesian Forces: Max 0.083780672 RMS 0.024778365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092045267 RMS 0.019143091 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=-4.24772200D-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)= 0.06620581 RMS(Int)= 0.00146339 Iteration 2 RMS(Cart)= 0.00184490 RMS(Int)= 0.00025929 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00025929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01500 0.00000 0.02180 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 -0.00458 0.00000 -0.01168 -0.01168 2.06637 R6 2.63697 0.00702 0.00000 0.01344 0.01342 2.65040 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 0.09205 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 0.00884 2.10331 A4 2.09455 0.01333 0.00000 0.02229 0.02148 2.11602 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 2.11579 A8 2.09462 -0.00888 0.00000 -0.03050 -0.03030 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 -0.00465 -0.00426 2.09014 A15 2.09426 0.01199 0.00000 0.04797 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 -3.14105 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 3.14145 D24 -0.00021 0.00000 0.00000 0.00002 0.00001 -0.00020 Item Value Threshold Converged? Maximum Force 0.092045 0.000015 NO RMS Force 0.019143 0.000010 NO Maximum Displacement 0.231175 0.000060 NO RMS Displacement 0.065677 0.000040 NO Predicted change in Energy=-2.309752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766106 1.870353 0.000025 2 6 0 0.640301 1.885487 0.000174 3 6 0 1.356631 3.095639 -0.000040 4 6 0 0.694907 4.332252 -0.001170 5 6 0 -1.505887 3.061633 -0.000781 6 1 0 -1.275169 0.898627 0.000480 7 1 0 1.186826 0.938388 0.001383 8 1 0 2.452710 3.050740 0.000521 9 1 0 1.314681 5.239039 -0.001266 10 1 0 -2.601108 2.978792 -0.000943 11 5 0 -0.796219 4.373925 -0.001700 12 1 0 -1.404627 5.427928 -0.002890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406488 0.000000 3 C 2.450987 1.406270 0.000000 4 C 2.862779 2.447374 1.402530 0.000000 5 C 1.402292 2.447334 2.862720 2.541253 0.000000 6 H 1.096995 2.154743 3.428299 3.958659 2.175276 7 H 2.163910 1.093475 2.163924 3.429330 3.429122 8 H 3.428424 2.154679 1.096999 2.175350 3.958613 9 H 3.959511 3.420688 2.143811 1.098355 3.563244 10 H 2.143798 3.420826 3.959464 3.563084 1.098349 11 B 2.503753 2.873310 2.503753 1.491708 1.491892 12 H 3.614423 4.090309 3.614433 2.368238 2.368461 6 7 8 9 10 6 H 0.000000 7 H 2.462316 0.000000 8 H 4.304494 2.462619 0.000000 9 H 5.054355 4.302553 2.466530 0.000000 10 H 2.466820 4.302522 5.054330 4.521297 0.000000 11 B 3.508147 3.966786 3.508042 2.281298 2.281233 12 H 4.531152 5.183784 4.531013 2.725861 2.725773 11 12 11 B 0.000000 12 H 1.216998 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5731889 5.3519066 2.7301534 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.8442885331 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\boratabenzene opt.chk" B after Tr= -0.008375 0.014422 0.000094 Rot= 1.000000 0.000007 0.000009 0.000006 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.019594613 A.U. after 13 cycles NFock= 13 Conv=0.22D-09 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001346844 0.004735413 -0.000011801 2 6 0.002337841 -0.004268810 0.000059750 3 6 -0.003426615 0.003749413 -0.000029688 4 6 0.012575021 -0.001993791 0.000027531 5 6 -0.004607602 -0.011668900 -0.000015544 6 1 0.001244810 -0.000099573 0.000003696 7 1 -0.000390736 0.000705604 -0.000019068 8 1 -0.000540170 -0.001143038 -0.000000712 9 1 0.001632541 -0.002400535 -0.000009473 10 1 0.001258086 -0.002641323 0.000002558 11 5 -0.007832657 0.013478227 -0.000016057 12 1 -0.000903674 0.001547311 0.000008808 ------------------------------------------------------------------- Cartesian Forces: Max 0.013478227 RMS 0.004282560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012981324 RMS 0.002970679 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 0.40525 Eigenvalues --- 0.42303 0.45991 0.46456 0.46468 0.48102 RFO step: Lambda=-5.52954794D-04 EMin= 2.15305789D-02 Quartic linear search produced a step of 0.22818. Iteration 1 RMS(Cart)= 0.02082580 RMS(Int)= 0.00030175 Iteration 2 RMS(Cart)= 0.00036746 RMS(Int)= 0.00008818 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65788 -0.00075 0.00488 -0.00832 -0.00356 2.65431 R2 2.64995 -0.00205 0.00322 -0.00826 -0.00505 2.64490 R3 2.07302 -0.00049 -0.00113 -0.00083 -0.00196 2.07106 R4 2.65747 -0.00065 0.00498 -0.00812 -0.00327 2.65420 R5 2.06637 -0.00081 -0.00266 -0.00068 -0.00335 2.06302 R6 2.65040 -0.00218 0.00306 -0.00848 -0.00542 2.64498 R7 2.07303 -0.00049 -0.00116 -0.00082 -0.00197 2.07105 R8 2.07559 -0.00106 -0.00057 -0.00338 -0.00395 2.07164 R9 2.81892 0.01298 0.04178 -0.00068 0.04122 2.86014 R10 2.07558 -0.00106 -0.00054 -0.00338 -0.00392 2.07166 R11 2.81927 0.01290 0.04172 -0.00079 0.04106 2.86032 R12 2.29979 0.00179 0.01595 -0.00439 0.01156 2.31135 A1 2.11575 0.00329 0.00488 0.01040 0.01514 2.13090 A2 2.06412 -0.00284 -0.00690 -0.01128 -0.01811 2.04601 A3 2.10331 -0.00045 0.00202 0.00088 0.00297 2.10628 A4 2.11602 -0.00074 0.00490 -0.01621 -0.01159 2.10444 A5 2.08341 0.00038 -0.00243 0.00821 0.00592 2.08933 A6 2.08375 0.00035 -0.00247 0.00800 0.00567 2.08942 A7 2.11579 0.00329 0.00490 0.01039 0.01515 2.13094 A8 2.06432 -0.00285 -0.00691 -0.01139 -0.01823 2.04610 A9 2.10308 -0.00044 0.00201 0.00100 0.00308 2.10615 A10 2.05070 -0.00285 -0.00990 -0.01708 -0.02704 2.02366 A11 2.09008 0.00009 -0.00096 0.00539 0.00456 2.09463 A12 2.14241 0.00276 0.01086 0.01169 0.02249 2.16490 A13 2.05102 -0.00287 -0.00993 -0.01725 -0.02725 2.02377 A14 2.09014 0.00008 -0.00097 0.00535 0.00451 2.09464 A15 2.14203 0.00279 0.01090 0.01191 0.02274 2.16477 A16 2.03860 -0.00601 -0.01275 -0.01531 -0.02777 2.01083 A17 2.12225 0.00302 0.00641 0.00772 0.01398 2.13623 A18 2.12234 0.00299 0.00634 0.00759 0.01379 2.13613 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 -3.14105 -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 3.14145 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 0.000015 NO RMS Force 0.002971 0.000010 NO Maximum Displacement 0.078915 0.000060 NO RMS Displacement 0.020773 0.000040 NO Predicted change in Energy=-6.822049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763812 1.877592 0.000075 2 6 0 0.640773 1.884558 0.000627 3 6 0 1.349217 3.097340 -0.000119 4 6 0 0.700434 4.337554 -0.001077 5 6 0 -1.513258 3.059651 -0.001047 6 1 0 -1.260407 0.900597 0.000530 7 1 0 1.186522 0.939056 0.001460 8 1 0 2.443610 3.038863 0.000205 9 1 0 1.351565 5.219500 -0.001417 10 1 0 -2.602653 2.937032 -0.001307 11 5 0 -0.811762 4.400896 -0.001590 12 1 0 -1.423291 5.460162 -0.002545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404602 0.000000 3 C 2.439810 1.404540 0.000000 4 C 2.862765 2.453722 1.399661 0.000000 5 C 1.399619 2.453711 2.862723 2.556065 0.000000 6 H 1.095960 2.140716 3.411131 3.956965 2.173810 7 H 2.164406 1.091703 2.164408 3.433085 3.433036 8 H 3.411173 2.140710 1.095954 2.173767 3.956922 9 H 3.955144 3.409848 2.122161 1.096267 3.587779 10 H 2.122204 3.409915 3.955120 3.587735 1.096274 11 B 2.523760 2.905481 2.523705 1.513522 1.513617 12 H 3.642763 4.128597 3.642764 2.402177 2.402197 6 7 8 9 10 6 H 0.000000 7 H 2.447231 0.000000 8 H 4.276906 2.447337 0.000000 9 H 5.047308 4.283625 2.438799 0.000000 10 H 2.438995 4.283662 5.047291 4.565687 0.000000 11 B 3.528935 3.997184 3.528821 2.313027 2.313048 12 H 4.562474 5.220300 4.562413 2.785272 2.785154 11 12 11 B 0.000000 12 H 1.223116 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5112294 5.3400891 2.7121549 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3752052764 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\boratabenzene opt.chk" B after Tr= -0.004422 0.007583 0.000269 Rot= 1.000000 0.000016 0.000024 0.000005 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020503975 A.U. after 12 cycles NFock= 12 Conv=0.84D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268444 0.001063398 0.000001542 2 6 0.000370738 -0.000705792 -0.000018645 3 6 -0.001046458 0.000348745 0.000018604 4 6 0.000782009 -0.000878918 -0.000002361 5 6 0.000369654 -0.001056137 0.000013263 6 1 -0.000791452 -0.000213262 0.000003103 7 1 -0.000016225 0.000036385 -0.000001563 8 1 0.000583307 0.000568279 0.000002028 9 1 0.000048469 0.000373543 -0.000004106 10 1 -0.000341400 0.000136536 -0.000004652 11 5 -0.001126227 0.001880884 -0.000012518 12 1 0.000899141 -0.001553660 0.000005306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880884 RMS 0.000652656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795084 RMS 0.000374738 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= -9.09D-04 DEPred=-6.82D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 8.4853D-01 2.7958D-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 0.16226 Eigenvalues --- 0.20941 0.22000 0.22011 0.26621 0.33578 Eigenvalues --- 0.33721 0.33721 0.33730 0.33865 0.36155 Eigenvalues --- 0.42271 0.45136 0.46455 0.46468 0.47298 RFO step: Lambda=-2.89742477D-05 EMin= 2.15301218D-02 Quartic linear search produced a step of -0.01780. Iteration 1 RMS(Cart)= 0.00199709 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000366 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 0.00110 0.00116 2.65547 R2 2.64490 -0.00061 0.00009 -0.00139 -0.00130 2.64360 R3 2.07106 0.00055 0.00003 0.00155 0.00158 2.07265 R4 2.65420 0.00056 0.00006 0.00116 0.00122 2.65542 R5 2.06302 -0.00004 0.00006 -0.00020 -0.00014 2.06288 R6 2.64498 -0.00063 0.00010 -0.00143 -0.00134 2.64364 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 2.86090 R10 2.07166 0.00032 0.00007 0.00085 0.00092 2.07258 R11 2.86032 0.00016 -0.00073 0.00140 0.00067 2.86099 R12 2.31135 -0.00180 -0.00021 -0.00641 -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 0.00327 2.04929 A3 2.10628 -0.00073 -0.00005 -0.00429 -0.00434 2.10193 A4 2.10444 -0.00044 0.00021 -0.00204 -0.00184 2.10260 A5 2.08933 0.00022 -0.00011 0.00105 0.00095 2.09028 A6 2.08942 0.00022 -0.00010 0.00099 0.00089 2.09031 A7 2.13094 0.00020 -0.00027 0.00132 0.00105 2.13199 A8 2.04610 0.00052 0.00032 0.00290 0.00322 2.04932 A9 2.10615 -0.00072 -0.00005 -0.00422 -0.00427 2.10188 A10 2.02366 0.00017 0.00048 0.00047 0.00096 2.02461 A11 2.09463 0.00005 -0.00008 0.00024 0.00016 2.09479 A12 2.16490 -0.00021 -0.00040 -0.00071 -0.00111 2.16378 A13 2.02377 0.00015 0.00049 0.00041 0.00089 2.02466 A14 2.09464 0.00005 -0.00008 0.00024 0.00016 2.09480 A15 2.16477 -0.00020 -0.00040 -0.00064 -0.00105 2.16372 A16 2.01083 -0.00006 0.00049 -0.00109 -0.00060 2.01023 A17 2.13623 0.00003 -0.00025 0.00054 0.00029 2.13652 A18 2.13613 0.00003 -0.00025 0.00055 0.00031 2.13644 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 0.001795 0.000015 NO RMS Force 0.000375 0.000010 NO Maximum Displacement 0.008480 0.000060 NO RMS Displacement 0.001998 0.000040 NO Predicted change in Energy=-1.476832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763749 1.877690 0.000080 2 6 0 0.641456 1.883358 0.000518 3 6 0 1.349120 3.097344 -0.000017 4 6 0 0.700838 4.337022 -0.001088 5 6 0 -1.512999 3.059060 -0.000971 6 1 0 -1.264826 0.902043 0.000572 7 1 0 1.187188 0.937934 0.001300 8 1 0 2.444587 3.043351 0.000371 9 1 0 1.351543 5.219898 -0.001473 10 1 0 -2.602970 2.937202 -0.001242 11 5 0 -0.811741 4.400832 -0.001653 12 1 0 -1.421509 5.457068 -0.002602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405216 0.000000 3 C 2.439625 1.405187 0.000000 4 C 2.862399 2.454383 1.398954 0.000000 5 C 1.398933 2.454374 2.862375 2.556219 0.000000 6 H 1.096797 2.144035 3.413511 3.957640 2.171247 7 H 2.165479 1.091628 2.165474 3.433707 3.433685 8 H 3.413530 2.144031 1.096797 2.171232 3.957617 9 H 3.955354 3.411265 2.122556 1.096763 3.588150 10 H 2.122570 3.411289 3.955333 3.588125 1.096762 11 B 2.523599 2.906795 2.523569 1.513924 1.513973 12 H 3.639314 4.126407 3.639325 2.399763 2.399753 6 7 8 9 10 6 H 0.000000 7 H 2.452277 0.000000 8 H 4.283100 2.452312 0.000000 9 H 5.048689 4.285118 2.435591 0.000000 10 H 2.435674 4.285135 5.048674 4.566057 0.000000 11 B 3.528004 3.998423 3.527950 2.313151 2.313161 12 H 4.557720 5.218035 4.557712 2.783177 2.783087 11 12 11 B 0.000000 12 H 1.219612 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5117851 5.3385237 2.7118855 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3652337407 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\boratabenzene opt.chk" B after Tr= 0.000301 -0.000524 -0.000021 Rot= 1.000000 -0.000002 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020521726 A.U. after 10 cycles NFock= 10 Conv=0.43D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193397 0.000181885 -0.000003368 2 6 0.000086249 -0.000179751 0.000004874 3 6 -0.000250491 -0.000051319 -0.000007153 4 6 0.000158749 -0.000236842 0.000001811 5 6 0.000128037 -0.000222355 0.000001888 6 1 -0.000115416 -0.000000012 -0.000000454 7 1 -0.000029037 0.000053430 0.000001456 8 1 0.000057462 0.000095432 0.000000717 9 1 -0.000044299 0.000051819 0.000000770 10 1 -0.000022032 0.000060556 -0.000000174 11 5 -0.000380998 0.000620739 -0.000001287 12 1 0.000218380 -0.000373582 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620739 RMS 0.000173109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432722 RMS 0.000086181 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= 1.13D-02 DXNew= 8.4853D-01 3.4031D-02 Trust test= 1.20D+00 RLast= 1.13D-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 --- 0.15001 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.19386 0.22000 0.22157 0.24733 0.33548 Eigenvalues --- 0.33721 0.33721 0.33741 0.34146 0.36094 Eigenvalues --- 0.42269 0.46433 0.46467 0.46738 0.47314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.60306634D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25045 -0.25045 Iteration 1 RMS(Cart)= 0.00052372 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 2.65539 R2 2.64360 -0.00005 -0.00032 0.00016 -0.00016 2.64344 R3 2.07265 0.00005 0.00040 -0.00016 0.00024 2.07288 R4 2.65542 -0.00003 0.00031 -0.00035 -0.00005 2.65537 R5 2.06288 -0.00006 -0.00004 -0.00021 -0.00024 2.06263 R6 2.64364 -0.00006 -0.00033 0.00014 -0.00019 2.64344 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 2.86090 0.00003 0.00019 0.00010 0.00030 2.86120 R10 2.07258 0.00002 0.00023 -0.00015 0.00008 2.07266 R11 2.86099 0.00001 0.00017 0.00007 0.00023 2.86123 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 2.10075 A4 2.10260 -0.00016 -0.00046 -0.00054 -0.00100 2.10160 A5 2.09028 0.00008 0.00024 0.00028 0.00052 2.09079 A6 2.09031 0.00008 0.00022 0.00026 0.00048 2.09079 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 2.10073 A10 2.02461 0.00003 0.00024 0.00002 0.00026 2.02487 A11 2.09479 0.00008 0.00004 0.00045 0.00049 2.09528 A12 2.16378 -0.00011 -0.00028 -0.00047 -0.00075 2.16303 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 2.16302 A16 2.01023 -0.00018 -0.00015 -0.00093 -0.00108 2.00915 A17 2.13652 0.00009 0.00007 0.00045 0.00052 2.13704 A18 2.13644 0.00009 0.00008 0.00048 0.00055 2.13699 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 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.001781 0.000060 NO RMS Displacement 0.000524 0.000040 NO Predicted change in Energy=-1.166006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763370 1.877803 0.000056 2 6 0 0.641792 1.882764 0.000539 3 6 0 1.348841 3.097080 -0.000065 4 6 0 0.700662 4.336696 -0.001104 5 6 0 -1.512630 3.059065 -0.000983 6 1 0 -1.265616 0.902617 0.000552 7 1 0 1.187473 0.937458 0.001374 8 1 0 2.444493 3.044293 0.000349 9 1 0 1.351206 5.219745 -0.001466 10 1 0 -2.602664 2.937388 -0.001254 11 5 0 -0.812038 4.401324 -0.001648 12 1 0 -1.421211 5.456568 -0.002556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405170 0.000000 3 C 2.438866 1.405163 0.000000 4 C 2.861738 2.454639 1.398851 0.000000 5 C 1.398847 2.454633 2.861724 2.555583 0.000000 6 H 1.096923 2.144503 3.413364 3.957165 2.170551 7 H 2.165649 1.091499 2.165642 3.433920 3.433916 8 H 3.413368 2.144501 1.096923 2.170542 3.957151 9 H 3.954745 3.411556 2.122667 1.096806 3.587491 10 H 2.122670 3.411559 3.954731 3.587483 1.096805 11 B 2.523991 2.908053 2.523976 1.514081 1.514097 12 H 3.638725 4.126507 3.638733 2.399263 2.399245 6 7 8 9 10 6 H 0.000000 7 H 2.453336 0.000000 8 H 4.283887 2.453335 0.000000 9 H 5.048302 4.285416 2.434721 0.000000 10 H 2.434748 4.285425 5.048290 4.565330 0.000000 11 B 3.527987 3.999553 3.527964 2.312885 2.312889 12 H 4.556609 5.218007 4.556615 2.782513 2.782463 11 12 11 B 0.000000 12 H 1.218454 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097513 5.3408755 2.7119996 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3701705451 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\boratabenzene opt.chk" B after Tr= 0.000088 -0.000155 -0.000013 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522917 A.U. after 9 cycles NFock= 9 Conv=0.64D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018799 -0.000023648 0.000002832 2 6 -0.000018694 0.000022757 -0.000003214 3 6 0.000030433 0.000012974 0.000004155 4 6 -0.000018728 -0.000059761 -0.000000701 5 6 0.000062408 -0.000000246 -0.000000371 6 1 0.000002655 0.000010312 -0.000000051 7 1 -0.000002567 0.000004655 -0.000000764 8 1 -0.000010338 0.000001042 -0.000000456 9 1 0.000001324 0.000001499 -0.000000834 10 1 -0.000002039 -0.000001084 -0.000000667 11 5 -0.000026268 0.000029097 -0.000000178 12 1 0.000000614 0.000002401 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062408 RMS 0.000018657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030943 RMS 0.000010222 Search for a local minimum. Step number 5 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 5 DE= -1.19D-06 DEPred=-1.17D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-03 DXNew= 8.4853D-01 1.1330D-02 Trust test= 1.02D+00 RLast= 3.78D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02254 Eigenvalues --- 0.02420 0.02467 0.02561 0.02684 0.13970 Eigenvalues --- 0.14890 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19059 0.22000 0.22363 0.25252 0.33583 Eigenvalues --- 0.33721 0.33721 0.33750 0.34222 0.36032 Eigenvalues --- 0.42265 0.46418 0.46467 0.46834 0.47360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.13606780D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05760 -0.07139 0.01379 Iteration 1 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00001 -0.00002 0.00000 -0.00002 2.65536 R2 2.64344 -0.00001 0.00001 -0.00005 -0.00004 2.64340 R3 2.07288 -0.00001 -0.00001 -0.00002 -0.00003 2.07286 R4 2.65537 -0.00001 -0.00002 0.00001 -0.00001 2.65536 R5 2.06263 -0.00001 -0.00001 -0.00001 -0.00002 2.06262 R6 2.64344 -0.00002 0.00001 -0.00006 -0.00005 2.64340 R7 2.07288 -0.00001 -0.00001 -0.00002 -0.00003 2.07286 R8 2.07266 0.00000 -0.00001 0.00002 0.00001 2.07267 R9 2.86120 -0.00001 0.00001 -0.00001 0.00000 2.86119 R10 2.07266 0.00000 -0.00001 0.00002 0.00001 2.07267 R11 2.86123 -0.00001 0.00000 -0.00003 -0.00002 2.86120 R12 2.30254 0.00000 -0.00003 0.00001 -0.00002 2.30252 A1 2.13252 -0.00001 0.00002 -0.00008 -0.00007 2.13245 A2 2.04992 0.00001 -0.00001 0.00007 0.00006 2.04998 A3 2.10075 0.00001 -0.00001 0.00001 0.00000 2.10075 A4 2.10160 0.00001 -0.00003 0.00006 0.00003 2.10163 A5 2.09079 0.00000 0.00002 -0.00003 -0.00001 2.09078 A6 2.09079 -0.00001 0.00002 -0.00004 -0.00002 2.09077 A7 2.13253 -0.00002 0.00002 -0.00009 -0.00007 2.13246 A8 2.04993 0.00001 -0.00001 0.00007 0.00006 2.04999 A9 2.10073 0.00001 -0.00001 0.00002 0.00001 2.10074 A10 2.02487 -0.00001 0.00000 -0.00006 -0.00006 2.02481 A11 2.09528 0.00003 0.00003 0.00010 0.00013 2.09541 A12 2.16303 -0.00001 -0.00003 -0.00004 -0.00007 2.16296 A13 2.02488 -0.00001 0.00000 -0.00007 -0.00007 2.02481 A14 2.09529 0.00003 0.00003 0.00010 0.00013 2.09542 A15 2.16302 -0.00001 -0.00003 -0.00003 -0.00006 2.16296 A16 2.00915 -0.00003 -0.00005 -0.00010 -0.00016 2.00899 A17 2.13704 0.00001 0.00003 0.00004 0.00007 2.13711 A18 2.13699 0.00002 0.00003 0.00006 0.00009 2.13708 D1 -0.00004 0.00000 -0.00001 0.00007 0.00006 0.00002 D2 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D3 3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D6 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 0.00004 0.00000 0.00001 -0.00008 -0.00006 -0.00002 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14158 D12 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D13 3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14158 D14 -0.00003 0.00000 -0.00001 0.00004 0.00004 0.00001 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D20 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D21 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000146 0.000060 NO RMS Displacement 0.000049 0.000040 NO Predicted change in Energy=-1.181427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763363 1.877788 0.000074 2 6 0 0.641786 1.882770 0.000530 3 6 0 1.348852 3.097069 -0.000040 4 6 0 0.700621 4.336627 -0.001096 5 6 0 -1.512553 3.059071 -0.000975 6 1 0 -1.265648 0.902638 0.000560 7 1 0 1.187465 0.937475 0.001339 8 1 0 2.444493 3.044327 0.000359 9 1 0 1.351174 5.219676 -0.001477 10 1 0 -2.602590 2.937373 -0.001259 11 5 0 -0.812072 4.401374 -0.001649 12 1 0 -1.421228 5.456612 -0.002570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405158 0.000000 3 C 2.438872 1.405156 0.000000 4 C 2.861668 2.454563 1.398825 0.000000 5 C 1.398827 2.454560 2.861657 2.555443 0.000000 6 H 1.096909 2.144520 3.413377 3.957083 2.170523 7 H 2.165622 1.091489 2.165616 3.433840 3.433842 8 H 3.413378 2.144520 1.096909 2.170514 3.957073 9 H 3.954679 3.411477 2.122609 1.096811 3.587359 10 H 2.122611 3.411476 3.954668 3.587355 1.096810 11 B 2.524057 2.908105 2.524046 1.514078 1.514084 12 H 3.638788 4.126546 3.638791 2.399294 2.399280 6 7 8 9 10 6 H 0.000000 7 H 2.453361 0.000000 8 H 4.283921 2.453353 0.000000 9 H 5.048226 4.285330 2.434644 0.000000 10 H 2.434659 4.285337 5.048216 4.565212 0.000000 11 B 3.528015 3.999594 3.528001 2.312844 2.312846 12 H 4.556633 5.218036 4.556635 2.782508 2.782478 11 12 11 B 0.000000 12 H 1.218442 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097026 5.3411307 2.7120536 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720504105 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 off. 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: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder\Aromaticity\boratabenzene opt.chk" B after Tr= 0.000005 -0.000010 0.000012 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522932 A.U. after 7 cycles NFock= 7 Conv=0.72D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003278 -0.000011665 -0.000001342 2 6 -0.000005345 0.000004336 0.000001420 3 6 0.000012116 0.000000744 -0.000001701 4 6 -0.000008924 -0.000010378 0.000000409 5 6 0.000014193 0.000009265 0.000000228 6 1 0.000002545 0.000003922 0.000000022 7 1 0.000001696 -0.000003396 0.000000413 8 1 -0.000004666 -0.000001577 0.000000072 9 1 0.000002206 0.000003570 0.000000239 10 1 -0.000004179 -0.000000031 0.000000222 11 5 -0.000006157 0.000002506 -0.000000041 12 1 -0.000000206 0.000002705 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014193 RMS 0.000005192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006311 RMS 0.000002584 Search for a local minimum. Step number 6 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 5 6 DE= -1.43D-08 DEPred=-1.18D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.63D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02192 0.02255 Eigenvalues --- 0.02422 0.02467 0.02561 0.02684 0.13725 Eigenvalues --- 0.14872 0.15907 0.16000 0.16000 0.16000 Eigenvalues --- 0.16892 0.20340 0.22001 0.24811 0.33271 Eigenvalues --- 0.33721 0.33722 0.33810 0.34357 0.35822 Eigenvalues --- 0.42262 0.46272 0.46467 0.46848 0.49302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18156 -0.17125 -0.01535 0.00503 Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65536 0.00000 -0.00001 0.00001 0.00000 2.65536 R2 2.64340 0.00000 0.00000 0.00001 0.00001 2.64341 R3 2.07286 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R4 2.65536 0.00000 -0.00001 0.00001 0.00000 2.65536 R5 2.06262 0.00000 -0.00001 0.00002 0.00001 2.06263 R6 2.64340 0.00000 0.00000 0.00001 0.00000 2.64340 R7 2.07286 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R8 2.07267 0.00000 0.00000 0.00002 0.00002 2.07269 R9 2.86119 0.00000 0.00000 0.00000 0.00000 2.86119 R10 2.07267 0.00000 0.00000 0.00002 0.00002 2.07269 R11 2.86120 -0.00001 -0.00001 -0.00001 -0.00002 2.86119 R12 2.30252 0.00000 0.00001 0.00000 0.00001 2.30253 A1 2.13245 0.00000 -0.00001 -0.00001 -0.00002 2.13243 A2 2.04998 0.00000 0.00000 0.00000 0.00001 2.04999 A3 2.10075 0.00000 0.00001 0.00000 0.00001 2.10076 A4 2.10163 0.00000 0.00000 0.00000 0.00000 2.10164 A5 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A6 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A7 2.13246 0.00000 -0.00001 -0.00001 -0.00002 2.13244 A8 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A9 2.10074 0.00000 0.00001 0.00000 0.00002 2.10075 A10 2.02481 0.00000 -0.00001 0.00000 -0.00001 2.02480 A11 2.09541 0.00001 0.00003 0.00001 0.00004 2.09545 A12 2.16296 0.00000 -0.00002 -0.00001 -0.00003 2.16294 A13 2.02481 0.00000 -0.00001 0.00000 -0.00002 2.02479 A14 2.09542 0.00001 0.00003 0.00001 0.00004 2.09546 A15 2.16296 0.00000 -0.00001 -0.00001 -0.00002 2.16294 A16 2.00899 -0.00001 -0.00004 -0.00001 -0.00004 2.00895 A17 2.13711 0.00000 0.00002 0.00000 0.00001 2.13713 A18 2.13708 0.00000 0.00002 0.00001 0.00003 2.13711 D1 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D2 -3.14158 0.00000 0.00001 -0.00002 -0.00002 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-9.272299D-10 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) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5141 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1804 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4555 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3641 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4147 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7929 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7924 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.181 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4556 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3634 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.013 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0584 -DE/DX = 0.0 ! ! A12 A(9,4,11) 123.9286 -DE/DX = 0.0 ! ! A13 A(1,5,10) 116.0131 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0586 -DE/DX = 0.0 ! ! A15 A(10,5,11) 123.9283 -DE/DX = 0.0 ! ! A16 A(4,11,5) 115.1069 -DE/DX = 0.0 ! ! A17 A(4,11,12) 122.4474 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.4457 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0008 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -180.0006 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -0.0004 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0006 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -180.0003 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) -179.9998 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) -180.0001 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) -0.0002 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) 179.9997 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763363 1.877788 0.000074 2 6 0 0.641786 1.882770 0.000530 3 6 0 1.348852 3.097069 -0.000040 4 6 0 0.700621 4.336627 -0.001096 5 6 0 -1.512553 3.059071 -0.000975 6 1 0 -1.265648 0.902638 0.000560 7 1 0 1.187465 0.937475 0.001339 8 1 0 2.444493 3.044327 0.000359 9 1 0 1.351174 5.219676 -0.001477 10 1 0 -2.602590 2.937373 -0.001259 11 5 0 -0.812072 4.401374 -0.001649 12 1 0 -1.421228 5.456612 -0.002570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405158 0.000000 3 C 2.438872 1.405156 0.000000 4 C 2.861668 2.454563 1.398825 0.000000 5 C 1.398827 2.454560 2.861657 2.555443 0.000000 6 H 1.096909 2.144520 3.413377 3.957083 2.170523 7 H 2.165622 1.091489 2.165616 3.433840 3.433842 8 H 3.413378 2.144520 1.096909 2.170514 3.957073 9 H 3.954679 3.411477 2.122609 1.096811 3.587359 10 H 2.122611 3.411476 3.954668 3.587355 1.096810 11 B 2.524057 2.908105 2.524046 1.514078 1.514084 12 H 3.638788 4.126546 3.638791 2.399294 2.399280 6 7 8 9 10 6 H 0.000000 7 H 2.453361 0.000000 8 H 4.283921 2.453353 0.000000 9 H 5.048226 4.285330 2.434644 0.000000 10 H 2.434659 4.285337 5.048216 4.565212 0.000000 11 B 3.528015 3.999594 3.528001 2.312844 2.312846 12 H 4.556633 5.218036 4.556635 2.782508 2.782478 11 12 11 B 0.000000 12 H 1.218442 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097026 5.3411307 2.7120536 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41019 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18821 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00413 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11660 2.11760 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20394 2.28186 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53013 2.53655 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73908 2.74838 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93108 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31690 3.41496 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66281 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61102 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860421 0.528388 -0.039742 -0.031097 0.574412 0.322490 2 C 0.528388 4.990318 0.528392 -0.037409 -0.037409 -0.070278 3 C -0.039742 0.528392 4.860415 0.574412 -0.031097 0.007307 4 C -0.031097 -0.037409 0.574412 4.812619 -0.011775 0.000212 5 C 0.574412 -0.037409 -0.031097 -0.011775 4.812621 -0.052680 6 H 0.322490 -0.070278 0.007307 0.000212 -0.052680 0.836437 7 H -0.054930 0.340042 -0.054929 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070277 0.322491 -0.052681 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043544 0.310668 0.003114 0.000018 10 H -0.043545 0.008780 0.000827 0.003114 0.310668 -0.016106 11 B -0.017381 -0.078130 -0.017382 0.559745 0.559744 0.009123 12 H 0.001129 0.001589 0.001128 -0.026251 -0.026252 -0.000189 7 8 9 10 11 12 1 C -0.054930 0.007307 0.000827 -0.043545 -0.017381 0.001129 2 C 0.340042 -0.070277 0.008780 0.008780 -0.078130 0.001589 3 C -0.054929 0.322491 -0.043544 0.000827 -0.017382 0.001128 4 C 0.006201 -0.052681 0.310668 0.003114 0.559745 -0.026251 5 C 0.006201 0.000212 0.003114 0.310668 0.559744 -0.026252 6 H -0.009969 -0.000271 0.000018 -0.016106 0.009123 -0.000189 7 H 0.803714 -0.009969 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009969 0.836438 -0.016107 0.000018 0.009124 -0.000189 9 H -0.000283 -0.016107 0.840713 -0.000154 -0.060624 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840712 -0.060623 -0.002386 11 B 0.000675 0.009124 -0.060624 -0.060623 3.844641 0.320822 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320822 0.957652 Mulliken charges: 1 1 C -0.108281 2 C -0.112788 3 C -0.108280 4 C -0.107758 5 C -0.107759 6 H -0.026096 7 H -0.026483 8 H -0.026096 9 H -0.041023 10 H -0.041023 11 B -0.069734 12 H -0.224679 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134377 2 C -0.139271 3 C -0.134376 4 C -0.148781 5 C -0.148782 11 B -0.294414 Electronic spatial extent (au): = 1927.6369 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6421 Y= -17.2283 Z= 0.0045 Tot= 17.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5207 YY= -108.9642 ZZ= -41.9730 XY= 7.8033 XZ= -0.0038 YZ= 0.0204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9652 YY= -43.4782 ZZ= 23.5130 XY= 7.8033 XZ= -0.0038 YZ= 0.0204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9994 YYY= -677.4143 ZZZ= 0.0684 XYY= 42.4152 XXY= -147.3168 XXZ= 0.0297 XZZ= 3.2291 YZZ= -131.2851 YYZ= 0.1205 XYZ= -0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.7589 YYYY= -4130.2049 ZZZZ= -47.1656 XXXY= 56.4277 XXXZ= -0.0675 YYYX= 238.0337 YYYZ= 0.8090 ZZZX= -0.0630 ZZZY= 0.3296 XXYY= -609.9738 XXZZ= -71.7230 YYZZ= -483.1874 XXYZ= 0.1399 YYXZ= -0.1208 ZZXY= 11.0290 N-N= 1.883720504105D+02 E-N=-8.921758661839D+02 KE= 2.169336614389D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|WJ811 |19-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9||optimisation Boratabenzene||-1,1|C,-0.7633 625894,1.8777879865,0.0000736012|C,0.6417862859,1.8827702171,0.0005302 012|C,1.3488524022,3.0970687623,-0.0000404399|C,0.7006212728,4.3366273 318,-0.0010964582|C,-1.5125526668,3.0590713786,-0.0009746193|H,-1.2656 483393,0.902637658,0.0005598875|H,1.1874653373,0.9374752593,0.00133877 6|H,2.4444925674,3.0443270975,0.0003585096|H,1.3511735994,5.2196761555 ,-0.0014770346|H,-2.6025901017,2.9373725467,-0.0012592133|B,-0.8120716 749,4.4013739374,-0.0016486049|H,-1.4212282631,5.4566122894,-0.0025703 853||Version=EM64W-G09RevD.01|HF=-219.0205229|RMSD=7.189e-010|RMSF=5.1 92e-006|Dipole=0.5596613,-0.9695242,0.0008382|Quadrupole=14.8436731,-3 2.3249767,17.4813036,5.8015593,-0.0028577,0.0151306|PG=C01 [X(C5H6B1)] ||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 4 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 19 14:42:33 2013.