Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2348. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sjp211\sp_boratabenzene_opthigh.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt b3lyp/6-31g(d,p) geom=connectivity int=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 opthigh --------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0.00007 -1.37536 -0.00001 C 1.22049 -0.67851 0.00002 C 1.28086 0.7219 -0.00001 C -1.28093 0.72178 0.00001 C -1.22041 -0.67865 -0.00001 H 0.00014 -2.46494 -0.00002 H 2.14253 -1.26871 0.00001 H 2.28317 1.16644 -0.00002 H -0.00012 2.7491 -0.00001 H -2.28332 1.16616 0.00001 H -2.14239 -1.26893 0. B -0.0001 1.53077 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 estimate D2E/DX2 ! ! R2 R(1,5) 1.4053 estimate D2E/DX2 ! ! R3 R(1,6) 1.0896 estimate D2E/DX2 ! ! R4 R(2,3) 1.4017 estimate D2E/DX2 ! ! R5 R(2,7) 1.0948 estimate D2E/DX2 ! ! R6 R(3,8) 1.0965 estimate D2E/DX2 ! ! R7 R(3,12) 1.515 estimate D2E/DX2 ! ! R8 R(4,5) 1.4017 estimate D2E/DX2 ! ! R9 R(4,10) 1.0965 estimate D2E/DX2 ! ! R10 R(4,12) 1.5149 estimate D2E/DX2 ! ! R11 R(5,11) 1.0948 estimate D2E/DX2 ! ! R12 R(9,12) 1.2183 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.5542 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7223 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.7235 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1942 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.6506 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.1552 estimate D2E/DX2 ! ! A7 A(2,3,8) 116.3859 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.8024 estimate D2E/DX2 ! ! A9 A(8,3,12) 123.8118 estimate D2E/DX2 ! ! A10 A(5,4,10) 116.3838 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.8022 estimate D2E/DX2 ! ! A12 A(10,4,12) 123.8141 estimate D2E/DX2 ! ! A13 A(1,5,4) 122.1948 estimate D2E/DX2 ! ! A14 A(1,5,11) 117.6516 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.1536 estimate D2E/DX2 ! ! A16 A(3,12,4) 115.4523 estimate D2E/DX2 ! ! A17 A(3,12,9) 122.2715 estimate D2E/DX2 ! ! A18 A(4,12,9) 122.2763 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0032 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9979 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0013 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.001 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -179.9982 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 179.9999 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0007 estimate D2E/DX2 ! ! D9 D(1,2,3,8) -179.9974 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0032 estimate D2E/DX2 ! ! D11 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D12 D(7,2,3,12) 179.9998 estimate D2E/DX2 ! ! D13 D(2,3,12,4) -0.0011 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 179.999 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 179.9995 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0004 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D18 D(10,4,5,11) -0.0009 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.0009 estimate D2E/DX2 ! ! D20 D(12,4,5,11) -179.9999 estimate D2E/DX2 ! ! D21 D(5,4,12,3) -0.0008 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 179.999 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9998 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0001 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 0.000070 -1.375357 -0.000010 2 6 0 1.220491 -0.678510 0.000021 3 6 0 1.280858 0.721903 -0.000008 4 6 0 -1.280934 0.721781 0.000009 5 6 0 -1.220405 -0.678647 -0.000005 6 1 0 0.000138 -2.464937 -0.000020 7 1 0 2.142531 -1.268713 0.000013 8 1 0 2.283174 1.166436 -0.000024 9 1 0 -0.000117 2.749100 -0.000008 10 1 0 -2.283318 1.166162 0.000011 11 1 0 -2.142393 -1.268929 0.000001 12 5 0 -0.000100 1.530773 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405355 0.000000 3 C 2.457421 1.401714 0.000000 4 C 2.457429 2.866695 2.561792 0.000000 5 C 1.405334 2.440896 2.866680 1.401735 0.000000 6 H 1.089580 2.163465 3.434559 3.434577 2.163460 7 H 2.145114 1.094759 2.169109 3.960073 3.414311 8 H 3.416618 2.129113 1.096470 3.591738 3.959722 9 H 4.124457 3.638460 2.398004 2.398023 3.638482 10 H 3.416604 3.959734 3.591757 1.096471 2.129109 11 H 2.145105 3.414320 3.960058 2.169110 1.094758 12 B 2.906130 2.524039 1.514967 1.514927 2.524021 6 7 8 9 10 6 H 0.000000 7 H 2.453732 0.000000 8 H 4.289420 2.439207 0.000000 9 H 5.214037 4.553434 2.778173 0.000000 10 H 4.289412 5.051411 4.566492 2.778255 0.000000 11 H 2.453747 4.284924 5.051400 4.553450 2.439165 12 B 3.995710 3.525335 2.312160 1.218327 2.312147 11 12 11 H 0.000000 12 B 3.525301 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 1.375357 0.000010 2 6 0 1.220491 0.678511 -0.000021 3 6 0 1.280859 -0.721902 0.000008 4 6 0 -1.280933 -0.721782 -0.000009 5 6 0 -1.220405 0.678646 0.000005 6 1 0 0.000136 2.464937 0.000020 7 1 0 2.142530 1.268715 -0.000013 8 1 0 2.283175 -1.166434 0.000024 9 1 0 -0.000115 -2.749100 0.000008 10 1 0 -2.283317 -1.166164 -0.000011 11 1 0 -2.142394 1.268928 -0.000001 12 5 0 -0.000099 -1.530773 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5080592 5.3262465 2.7078137 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 188.2457150817 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 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) = -219.020482666 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0097 ********************************************************************** 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 -- -9.98388 -9.98386 -9.97455 -9.94542 -9.94541 Alpha occ. eigenvalues -- -6.47340 -0.60393 -0.51913 -0.46063 -0.36680 Alpha occ. eigenvalues -- -0.32190 -0.28963 -0.20928 -0.20379 -0.19034 Alpha occ. eigenvalues -- -0.16902 -0.13175 -0.09082 -0.08400 -0.03458 Alpha occ. eigenvalues -- 0.01100 Alpha virt. eigenvalues -- 0.21403 0.23265 0.26886 0.31567 0.33535 Alpha virt. eigenvalues -- 0.35264 0.35761 0.36973 0.41055 0.45273 Alpha virt. eigenvalues -- 0.48938 0.50845 0.51644 0.61200 0.61809 Alpha virt. eigenvalues -- 0.67952 0.69089 0.73652 0.76107 0.78725 Alpha virt. eigenvalues -- 0.80259 0.80398 0.81731 0.82550 0.83650 Alpha virt. eigenvalues -- 0.85625 0.86835 0.93672 0.99068 1.00731 Alpha virt. eigenvalues -- 1.01265 1.03314 1.03523 1.05509 1.11395 Alpha virt. eigenvalues -- 1.13377 1.16383 1.18846 1.26568 1.28196 Alpha virt. eigenvalues -- 1.30495 1.39250 1.39757 1.40945 1.48897 Alpha virt. eigenvalues -- 1.55988 1.58190 1.61698 1.62179 1.63682 Alpha virt. eigenvalues -- 1.75649 1.84548 1.86958 2.00640 2.07067 Alpha virt. eigenvalues -- 2.07135 2.08958 2.11741 2.11804 2.15070 Alpha virt. eigenvalues -- 2.18530 2.20249 2.27803 2.36306 2.45558 Alpha virt. eigenvalues -- 2.48175 2.50199 2.52217 2.53092 2.53792 Alpha virt. eigenvalues -- 2.58732 2.59131 2.60483 2.66634 2.66827 Alpha virt. eigenvalues -- 2.67814 2.73985 2.74763 2.77981 2.80790 Alpha virt. eigenvalues -- 2.88040 2.92076 2.93225 3.13206 3.19453 Alpha virt. eigenvalues -- 3.24076 3.31704 3.42002 3.42590 3.50743 Alpha virt. eigenvalues -- 3.62012 3.66442 3.86872 4.07490 4.38343 Alpha virt. eigenvalues -- 4.41682 4.60967 4.68148 4.94992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990294 0.527928 -0.037364 -0.037365 0.527946 0.340578 2 C 0.527928 4.861410 0.573571 -0.030814 -0.039367 -0.055113 3 C -0.037364 0.573571 4.814300 -0.011781 -0.030816 0.006166 4 C -0.037365 -0.030814 -0.011781 4.814275 0.573553 0.006166 5 C 0.527946 -0.039367 -0.030816 0.573553 4.861413 -0.055114 6 H 0.340578 -0.055113 0.006166 0.006166 -0.055114 0.803299 7 H -0.070261 0.322521 -0.052935 0.000222 0.007302 -0.009985 8 H 0.008677 -0.043469 0.311326 0.003092 0.000802 -0.000278 9 H 0.001611 0.001151 -0.026662 -0.026658 0.001151 0.000012 10 H 0.008677 0.000802 0.003092 0.311326 -0.043468 -0.000278 11 H -0.070261 0.007302 0.000222 -0.052933 0.322522 -0.009986 12 B -0.078076 -0.016896 0.559776 0.559803 -0.016897 0.000666 7 8 9 10 11 12 1 C -0.070261 0.008677 0.001611 0.008677 -0.070261 -0.078076 2 C 0.322521 -0.043469 0.001151 0.000802 0.007302 -0.016896 3 C -0.052935 0.311326 -0.026662 0.003092 0.000222 0.559776 4 C 0.000222 0.003092 -0.026658 0.311326 -0.052933 0.559803 5 C 0.007302 0.000802 0.001151 -0.043468 0.322522 -0.016897 6 H -0.009985 -0.000278 0.000012 -0.000278 -0.009986 0.000666 7 H 0.835969 -0.015826 -0.000192 0.000018 -0.000267 0.009113 8 H -0.015826 0.839218 -0.002355 -0.000152 0.000018 -0.060527 9 H -0.000192 -0.002355 0.959748 -0.002355 -0.000192 0.320157 10 H 0.000018 -0.000152 -0.002355 0.839225 -0.015826 -0.060532 11 H -0.000267 0.000018 -0.000192 -0.015826 0.835965 0.009113 12 B 0.009113 -0.060527 0.320157 -0.060532 0.009113 3.842125 Mulliken charges: 1 1 C -0.112383 2 C -0.109025 3 C -0.108896 4 C -0.108885 5 C -0.109027 6 H -0.026133 7 H -0.025679 8 H -0.040525 9 H -0.225416 10 H -0.040528 11 H -0.025677 12 B -0.067826 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138516 2 C -0.134704 3 C -0.149422 4 C -0.149413 5 C -0.134704 12 B -0.293241 Electronic spatial extent (au): = 499.4198 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 2.8530 Z= 0.0000 Tot= 2.8530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8275 YY= -49.9516 ZZ= -41.9824 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4263 YY= -4.6977 ZZ= 3.2714 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 28.4539 ZZZ= 0.0000 XYY= 0.0013 XXY= 4.6199 XXZ= 0.0000 XZZ= 0.0002 YZZ= 2.6331 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.1190 YYYY= -431.0938 ZZZZ= -47.1892 XXXY= -0.0015 XXXZ= 0.0002 YYYX= -0.0035 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8628 XXZZ= -71.0680 YYZZ= -73.2427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.882457150817D+02 E-N=-8.919148158485D+02 KE= 2.169240135922D+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 0.000008608 0.001225223 0.000002961 2 6 -0.000396698 0.003477862 -0.000006021 3 6 -0.002128370 -0.002141041 0.000002231 4 6 0.002114052 -0.002159692 -0.000000821 5 6 0.000387540 0.003492771 0.000000613 6 1 -0.000000691 -0.001275774 0.000000536 7 1 0.000872984 -0.001095138 0.000000620 8 1 0.000235012 -0.000491651 0.000000807 9 1 -0.000002609 0.000211260 -0.000000084 10 1 -0.000233688 -0.000489486 0.000000290 11 1 -0.000872522 -0.001096819 -0.000000797 12 5 0.000016381 0.000342485 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492771 RMS 0.001186241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408726 RMS 0.000657470 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01098 0.01318 0.01494 0.01581 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23374 0.30033 Eigenvalues --- 0.30499 0.34075 0.34075 0.34268 0.34269 Eigenvalues --- 0.34861 0.42065 0.42910 0.44880 0.45335 RFO step: Lambda=-7.24059804D-05 EMin= 1.09752993D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232415 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000432 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 2.65574 -0.00042 0.00000 -0.00096 -0.00097 2.65477 R2 2.65570 -0.00041 0.00000 -0.00094 -0.00095 2.65475 R3 2.05901 0.00128 0.00000 0.00366 0.00366 2.06267 R4 2.64885 -0.00240 0.00000 -0.00529 -0.00529 2.64356 R5 2.06879 0.00133 0.00000 0.00387 0.00387 2.07266 R6 2.07203 0.00002 0.00000 0.00005 0.00005 2.07207 R7 2.86287 -0.00063 0.00000 -0.00201 -0.00201 2.86086 R8 2.64890 -0.00241 0.00000 -0.00531 -0.00531 2.64358 R9 2.07203 0.00002 0.00000 0.00004 0.00004 2.07207 R10 2.86280 -0.00061 0.00000 -0.00196 -0.00196 2.86084 R11 2.06879 0.00133 0.00000 0.00387 0.00387 2.07266 R12 2.30230 0.00021 0.00000 0.00090 0.00090 2.30321 A1 2.10407 -0.00027 0.00000 -0.00132 -0.00132 2.10275 A2 2.08955 0.00014 0.00000 0.00066 0.00066 2.09021 A3 2.08957 0.00013 0.00000 0.00065 0.00065 2.09022 A4 2.13269 -0.00011 0.00000 -0.00054 -0.00054 2.13215 A5 2.05339 -0.00041 0.00000 -0.00265 -0.00265 2.05074 A6 2.09710 0.00052 0.00000 0.00319 0.00319 2.10029 A7 2.03132 -0.00094 0.00000 -0.00524 -0.00524 2.02607 A8 2.09095 0.00075 0.00000 0.00343 0.00343 2.09438 A9 2.16092 0.00019 0.00000 0.00181 0.00181 2.16273 A10 2.03128 -0.00093 0.00000 -0.00523 -0.00523 2.02605 A11 2.09094 0.00075 0.00000 0.00343 0.00343 2.09438 A12 2.16096 0.00019 0.00000 0.00179 0.00179 2.16276 A13 2.13270 -0.00011 0.00000 -0.00054 -0.00054 2.13216 A14 2.05341 -0.00041 0.00000 -0.00266 -0.00266 2.05075 A15 2.09708 0.00052 0.00000 0.00320 0.00320 2.10028 A16 2.01502 -0.00100 0.00000 -0.00447 -0.00447 2.01055 A17 2.13404 0.00050 0.00000 0.00225 0.00225 2.13629 A18 2.13412 0.00050 0.00000 0.00222 0.00222 2.13634 D1 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D2 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D3 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D10 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D11 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D14 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.008341 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-3.621229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000072 -1.373550 0.000000 2 6 0 1.219589 -0.676150 -0.000016 3 6 0 1.278160 0.721536 -0.000004 4 6 0 -1.278238 0.721405 -0.000005 5 6 0 -1.219509 -0.676285 0.000001 6 1 0 0.000136 -2.465066 0.000008 7 1 0 2.142174 -1.269293 -0.000014 8 1 0 2.282287 1.162022 0.000005 9 1 0 -0.000126 2.751503 0.000000 10 1 0 -2.282424 1.161758 -0.000001 11 1 0 -2.142037 -1.269517 0.000005 12 5 0 -0.000089 1.532698 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404844 0.000000 3 C 2.454159 1.398913 0.000000 4 C 2.454163 2.862219 2.556398 0.000000 5 C 1.404834 2.439098 2.862212 1.398924 0.000000 6 H 1.091516 2.165014 3.433334 3.433343 2.165011 7 H 2.144638 1.096806 2.170235 3.957537 3.413587 8 H 3.411397 2.123253 1.096494 3.587685 3.954991 9 H 4.125054 3.638202 2.398912 2.398931 3.638218 10 H 3.411389 3.954997 3.587695 1.096494 2.123250 11 H 2.144634 3.413593 3.957530 2.170235 1.096805 12 B 2.906248 2.523217 1.513903 1.513890 2.523211 6 7 8 9 10 6 H 0.000000 7 H 2.453202 0.000000 8 H 4.285322 2.435349 0.000000 9 H 5.216570 4.555903 2.781342 0.000000 10 H 4.285316 5.048473 4.564712 2.781398 0.000000 11 H 2.453212 4.284212 5.048468 4.555918 2.435324 12 B 3.997765 3.527101 2.312280 1.218805 2.312283 11 12 11 H 0.000000 12 B 3.527089 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000007 1.374444 -0.000004 2 6 0 1.219556 0.677102 0.000012 3 6 0 1.278194 -0.720582 0.000000 4 6 0 -1.278204 -0.720572 0.000001 5 6 0 -1.219542 0.677121 -0.000005 6 1 0 0.000019 2.465960 -0.000012 7 1 0 2.142114 1.270288 0.000010 8 1 0 2.282342 -1.161020 -0.000009 9 1 0 0.000005 -2.750610 -0.000004 10 1 0 -2.282369 -1.160973 -0.000002 11 1 0 -2.142098 1.270308 -0.000009 12 5 0 -0.000016 -1.531805 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5135440 5.3391641 2.7124765 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 188.3867383129 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: "\\ic.ac.uk\homes\sjp211\sp_boratabenzene_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000024 Ang= 0.00 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) = -219.020521698 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000004839 -0.000507213 -0.000001154 2 6 0.000234069 0.000366473 0.000002502 3 6 -0.000335289 -0.000202175 -0.000000676 4 6 0.000330909 -0.000210163 0.000000268 5 6 -0.000239146 0.000374515 -0.000000035 6 1 -0.000000408 -0.000018406 -0.000000353 7 1 -0.000000815 -0.000108024 -0.000000235 8 1 0.000182084 -0.000004408 -0.000000545 9 1 -0.000001573 -0.000091126 0.000000025 10 1 -0.000181348 -0.000003033 -0.000000135 11 1 0.000001211 -0.000108891 0.000000210 12 5 0.000005468 0.000512453 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512453 RMS 0.000190881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234287 RMS 0.000094953 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.90D-05 DEPred=-3.62D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D-01 4.8614D-02 Trust test= 1.08D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01098 0.01319 0.01492 0.01579 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.14862 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.20255 0.22000 0.22122 0.23435 0.30268 Eigenvalues --- 0.30495 0.33591 0.34075 0.34268 0.34535 Eigenvalues --- 0.35175 0.42057 0.43023 0.44880 0.47889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03233167D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08369 -0.08369 Iteration 1 RMS(Cart)= 0.00051534 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65477 0.00021 -0.00008 0.00059 0.00051 2.65528 R2 2.65475 0.00022 -0.00008 0.00060 0.00052 2.65527 R3 2.06267 0.00002 0.00031 -0.00016 0.00015 2.06281 R4 2.64356 0.00000 -0.00044 0.00031 -0.00014 2.64343 R5 2.07266 0.00006 0.00032 -0.00004 0.00028 2.07294 R6 2.07207 0.00016 0.00000 0.00052 0.00053 2.07260 R7 2.86086 0.00010 -0.00017 0.00044 0.00027 2.86113 R8 2.64358 -0.00001 -0.00044 0.00030 -0.00015 2.64343 R9 2.07207 0.00016 0.00000 0.00052 0.00053 2.07260 R10 2.86084 0.00010 -0.00016 0.00045 0.00029 2.86112 R11 2.07266 0.00006 0.00032 -0.00004 0.00028 2.07294 R12 2.30321 -0.00009 0.00008 -0.00048 -0.00040 2.30281 A1 2.10275 -0.00021 -0.00011 -0.00086 -0.00097 2.10178 A2 2.09021 0.00010 0.00006 0.00043 0.00049 2.09070 A3 2.09022 0.00010 0.00005 0.00043 0.00048 2.09071 A4 2.13215 0.00005 -0.00004 0.00031 0.00026 2.13241 A5 2.05074 -0.00012 -0.00022 -0.00062 -0.00084 2.04990 A6 2.10029 0.00007 0.00027 0.00032 0.00058 2.10088 A7 2.02607 -0.00017 -0.00044 -0.00064 -0.00108 2.02500 A8 2.09438 0.00017 0.00029 0.00061 0.00090 2.09528 A9 2.16273 -0.00001 0.00015 0.00003 0.00018 2.16291 A10 2.02605 -0.00016 -0.00044 -0.00063 -0.00107 2.02499 A11 2.09438 0.00017 0.00029 0.00061 0.00090 2.09527 A12 2.16276 -0.00001 0.00015 0.00002 0.00017 2.16292 A13 2.13216 0.00005 -0.00005 0.00030 0.00026 2.13242 A14 2.05075 -0.00012 -0.00022 -0.00063 -0.00085 2.04990 A15 2.10028 0.00007 0.00027 0.00032 0.00059 2.10087 A16 2.01055 -0.00023 -0.00037 -0.00097 -0.00134 2.00921 A17 2.13629 0.00012 0.00019 0.00050 0.00069 2.13698 A18 2.13634 0.00012 0.00019 0.00047 0.00066 2.13700 D1 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 3.14157 0.00000 -0.00001 0.00004 0.00004 -3.14158 D10 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.135989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000074 -1.374067 -0.000002 2 6 0 1.219486 -0.675939 0.000003 3 6 0 1.277739 0.721688 -0.000003 4 6 0 -1.277817 0.721553 0.000003 5 6 0 -1.219409 -0.676071 0.000001 6 1 0 0.000135 -2.465661 -0.000007 7 1 0 2.141984 -1.269491 -0.000002 8 1 0 2.282496 1.161429 -0.000012 9 1 0 -0.000137 2.752380 -0.000004 10 1 0 -2.282627 1.161174 0.000003 11 1 0 -2.141846 -1.269718 0.000000 12 5 0 -0.000084 1.533786 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405115 0.000000 3 C 2.454509 1.398841 0.000000 4 C 2.454512 2.861731 2.555555 0.000000 5 C 1.405111 2.438895 2.861726 1.398845 0.000000 6 H 1.091595 2.165623 3.433871 3.433875 2.165622 7 H 2.144461 1.096953 2.170649 3.957183 3.413372 8 H 3.411479 2.122713 1.096773 3.587383 3.954712 9 H 4.126447 3.638798 2.399307 2.399317 3.638805 10 H 3.411476 3.954716 3.587388 1.096772 2.122711 11 H 2.144460 3.413374 3.957178 2.170647 1.096953 12 B 2.907853 2.523933 1.514046 1.514042 2.523930 6 7 8 9 10 6 H 0.000000 7 H 2.453230 0.000000 8 H 4.285435 2.434978 0.000000 9 H 5.218041 4.556768 2.782362 0.000000 10 H 4.285433 5.048298 4.565123 2.782391 0.000000 11 H 2.453235 4.283830 5.048295 4.556774 2.434965 12 B 3.999448 3.528006 2.312753 1.218593 2.312756 11 12 11 H 0.000000 12 B 3.528000 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000011 1.375092 0.000002 2 6 0 1.219455 0.677020 -0.000003 3 6 0 1.277771 -0.720604 0.000003 4 6 0 -1.277784 -0.720587 -0.000003 5 6 0 -1.219441 0.677041 -0.000001 6 1 0 0.000022 2.466686 0.000006 7 1 0 2.141925 1.270615 0.000001 8 1 0 2.282549 -1.160299 0.000012 9 1 0 -0.000011 -2.751355 0.000004 10 1 0 -2.282574 -1.160253 -0.000003 11 1 0 -2.141905 1.270645 -0.000001 12 5 0 -0.000015 -1.532761 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100796 5.3409435 2.7120967 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 188.3729216800 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: "\\ic.ac.uk\homes\sjp211\sp_boratabenzene_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 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) = -219.020522947 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 0.000001855 -0.000105718 0.000000641 2 6 0.000055156 0.000001411 -0.000001289 3 6 -0.000037611 -0.000036932 0.000000280 4 6 0.000036489 -0.000040104 -0.000000072 5 6 -0.000057398 0.000004416 -0.000000089 6 1 -0.000000229 0.000060972 0.000000185 7 1 -0.000020835 0.000026505 0.000000142 8 1 0.000025399 -0.000001591 0.000000325 9 1 -0.000000713 -0.000051336 0.000000040 10 1 -0.000025071 -0.000000900 0.000000092 11 1 0.000021058 0.000026052 -0.000000083 12 5 0.000001902 0.000117225 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117225 RMS 0.000036091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060972 RMS 0.000017931 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.25D-06 DEPred=-1.14D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-03 DXNew= 5.0454D-01 1.0391D-02 Trust test= 1.10D+00 RLast= 3.46D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01098 0.01319 0.01492 0.01579 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.14278 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16312 Eigenvalues --- 0.18739 0.22000 0.22163 0.23486 0.30207 Eigenvalues --- 0.30494 0.33709 0.34075 0.34268 0.34529 Eigenvalues --- 0.35961 0.42055 0.42385 0.44880 0.47776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.52682752D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13670 -0.14626 0.00955 Iteration 1 RMS(Cart)= 0.00008761 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65528 0.00003 0.00008 0.00000 0.00008 2.65536 R2 2.65527 0.00003 0.00008 0.00001 0.00009 2.65536 R3 2.06281 -0.00006 -0.00001 -0.00017 -0.00018 2.06263 R4 2.64343 -0.00001 0.00003 -0.00007 -0.00004 2.64339 R5 2.07294 -0.00003 0.00000 -0.00009 -0.00008 2.07286 R6 2.07260 0.00002 0.00007 0.00001 0.00009 2.07269 R7 2.86113 0.00002 0.00006 0.00001 0.00006 2.86119 R8 2.64343 -0.00001 0.00003 -0.00008 -0.00005 2.64339 R9 2.07260 0.00002 0.00007 0.00001 0.00009 2.07268 R10 2.86112 0.00002 0.00006 0.00001 0.00007 2.86119 R11 2.07294 -0.00003 0.00000 -0.00009 -0.00008 2.07286 R12 2.30281 -0.00005 -0.00006 -0.00019 -0.00025 2.30255 A1 2.10178 -0.00002 -0.00012 0.00000 -0.00012 2.10165 A2 2.09070 0.00001 0.00006 0.00000 0.00006 2.09076 A3 2.09071 0.00001 0.00006 0.00000 0.00006 2.09077 A4 2.13241 0.00000 0.00004 -0.00002 0.00002 2.13243 A5 2.04990 0.00001 -0.00009 0.00014 0.00005 2.04994 A6 2.10088 -0.00001 0.00005 -0.00011 -0.00007 2.10081 A7 2.02500 -0.00002 -0.00010 -0.00009 -0.00019 2.02481 A8 2.09528 0.00002 0.00009 0.00007 0.00016 2.09543 A9 2.16291 0.00000 0.00001 0.00003 0.00003 2.16295 A10 2.02499 -0.00002 -0.00010 -0.00009 -0.00018 2.02480 A11 2.09527 0.00003 0.00009 0.00007 0.00016 2.09543 A12 2.16292 0.00000 0.00001 0.00002 0.00003 2.16295 A13 2.13242 0.00000 0.00004 -0.00002 0.00002 2.13244 A14 2.04990 0.00001 -0.00009 0.00013 0.00004 2.04994 A15 2.10087 -0.00001 0.00005 -0.00011 -0.00006 2.10081 A16 2.00921 -0.00003 -0.00014 -0.00009 -0.00023 2.00898 A17 2.13698 0.00002 0.00007 0.00005 0.00012 2.13710 A18 2.13700 0.00002 0.00007 0.00004 0.00011 2.13711 D1 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D10 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 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 -0.00001 -0.00001 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.727712D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4051 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,7) 1.097 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,12) 1.514 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0968 -DE/DX = 0.0 ! ! R10 R(4,12) 1.514 -DE/DX = 0.0 ! ! R11 R(5,11) 1.097 -DE/DX = 0.0 ! ! R12 R(9,12) 1.2186 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 120.4228 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7884 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.7887 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1783 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.4504 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.3713 -DE/DX = 0.0 ! ! A7 A(2,3,8) 116.0237 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0506 -DE/DX = 0.0 ! ! A9 A(8,3,12) 123.9257 -DE/DX = 0.0 ! ! A10 A(5,4,10) 116.0232 -DE/DX = 0.0 ! ! A11 A(5,4,12) 120.0504 -DE/DX = 0.0 ! ! A12 A(10,4,12) 123.9264 -DE/DX = 0.0 ! ! A13 A(1,5,4) 122.1786 -DE/DX = 0.0 ! ! A14 A(1,5,11) 117.4506 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.3708 -DE/DX = 0.0 ! ! A16 A(3,12,4) 115.1193 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.4398 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.441 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0001 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0006 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) 180.0008 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -180.0002 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) -0.0002 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 179.9999 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) -180.0004 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) -0.0002 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) -180.0001 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) 0.0001 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) 180.0002 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) -0.0001 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) -180.0003 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) 180.0001 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000074 -1.374067 -0.000002 2 6 0 1.219486 -0.675939 0.000003 3 6 0 1.277739 0.721688 -0.000003 4 6 0 -1.277817 0.721553 0.000003 5 6 0 -1.219409 -0.676071 0.000001 6 1 0 0.000135 -2.465661 -0.000007 7 1 0 2.141984 -1.269491 -0.000002 8 1 0 2.282496 1.161429 -0.000012 9 1 0 -0.000137 2.752380 -0.000004 10 1 0 -2.282627 1.161174 0.000003 11 1 0 -2.141846 -1.269718 0.000000 12 5 0 -0.000084 1.533786 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405115 0.000000 3 C 2.454509 1.398841 0.000000 4 C 2.454512 2.861731 2.555555 0.000000 5 C 1.405111 2.438895 2.861726 1.398845 0.000000 6 H 1.091595 2.165623 3.433871 3.433875 2.165622 7 H 2.144461 1.096953 2.170649 3.957183 3.413372 8 H 3.411479 2.122713 1.096773 3.587383 3.954712 9 H 4.126447 3.638798 2.399307 2.399317 3.638805 10 H 3.411476 3.954716 3.587388 1.096772 2.122711 11 H 2.144460 3.413374 3.957178 2.170647 1.096953 12 B 2.907853 2.523933 1.514046 1.514042 2.523930 6 7 8 9 10 6 H 0.000000 7 H 2.453230 0.000000 8 H 4.285435 2.434978 0.000000 9 H 5.218041 4.556768 2.782362 0.000000 10 H 4.285433 5.048298 4.565123 2.782391 0.000000 11 H 2.453235 4.283830 5.048295 4.556774 2.434965 12 B 3.999448 3.528006 2.312753 1.218593 2.312756 11 12 11 H 0.000000 12 B 3.528000 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000011 1.375092 0.000002 2 6 0 1.219455 0.677020 -0.000003 3 6 0 1.277771 -0.720604 0.000003 4 6 0 -1.277784 -0.720587 -0.000003 5 6 0 -1.219441 0.677041 -0.000001 6 1 0 0.000022 2.466686 0.000006 7 1 0 2.141925 1.270615 0.000001 8 1 0 2.282549 -1.160299 0.000012 9 1 0 -0.000011 -2.751355 0.000004 10 1 0 -2.282574 -1.160253 -0.000003 11 1 0 -2.141905 1.270645 -0.000001 12 5 0 -0.000015 -1.532761 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100796 5.3409435 2.7120967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60438 -0.51955 -0.46083 -0.36651 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20935 -0.20374 -0.18996 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09166 -0.08377 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21471 0.23250 0.26832 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35784 0.37026 0.41017 0.45223 Alpha virt. eigenvalues -- 0.48961 0.50924 0.51675 0.61208 0.61783 Alpha virt. eigenvalues -- 0.67923 0.69092 0.73803 0.76096 0.78827 Alpha virt. eigenvalues -- 0.80227 0.80421 0.81754 0.82596 0.83740 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93699 0.98935 1.00621 Alpha virt. eigenvalues -- 1.01163 1.03241 1.03475 1.05597 1.11352 Alpha virt. eigenvalues -- 1.13414 1.16340 1.18818 1.26629 1.28277 Alpha virt. eigenvalues -- 1.30647 1.39436 1.39746 1.40915 1.48833 Alpha virt. eigenvalues -- 1.55975 1.58317 1.61779 1.62226 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84656 1.86827 2.00408 2.06991 Alpha virt. eigenvalues -- 2.07257 2.08978 2.11658 2.11764 2.15267 Alpha virt. eigenvalues -- 2.18620 2.20397 2.28180 2.36349 2.45628 Alpha virt. eigenvalues -- 2.48180 2.50348 2.52053 2.53007 2.53660 Alpha virt. eigenvalues -- 2.58788 2.59189 2.60331 2.66647 2.66846 Alpha virt. eigenvalues -- 2.67679 2.73902 2.74831 2.77917 2.81025 Alpha virt. eigenvalues -- 2.88084 2.91977 2.93105 3.13322 3.19473 Alpha virt. eigenvalues -- 3.24192 3.31676 3.41491 3.42242 3.50881 Alpha virt. eigenvalues -- 3.62010 3.66285 3.86819 4.07552 4.38390 Alpha virt. eigenvalues -- 4.41711 4.61100 4.68165 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990280 0.528406 -0.037408 -0.037408 0.528410 0.340030 2 C 0.528406 4.860398 0.574415 -0.031097 -0.039755 -0.054920 3 C -0.037408 0.574415 4.812594 -0.011774 -0.031097 0.006200 4 C -0.037408 -0.031097 -0.011774 4.812592 0.574412 0.006200 5 C 0.528410 -0.039755 -0.031097 0.574412 4.860397 -0.054920 6 H 0.340030 -0.054920 0.006200 0.006200 -0.054920 0.803731 7 H -0.070272 0.322487 -0.052686 0.000212 0.007308 -0.009972 8 H 0.008779 -0.043553 0.310696 0.003114 0.000827 -0.000282 9 H 0.001589 0.001129 -0.026259 -0.026258 0.001129 0.000012 10 H 0.008779 0.000827 0.003114 0.310696 -0.043552 -0.000282 11 H -0.070272 0.007308 0.000212 -0.052686 0.322487 -0.009973 12 B -0.078153 -0.017363 0.559742 0.559746 -0.017363 0.000675 7 8 9 10 11 12 1 C -0.070272 0.008779 0.001589 0.008779 -0.070272 -0.078153 2 C 0.322487 -0.043553 0.001129 0.000827 0.007308 -0.017363 3 C -0.052686 0.310696 -0.026259 0.003114 0.000212 0.559742 4 C 0.000212 0.003114 -0.026258 0.310696 -0.052686 0.559746 5 C 0.007308 0.000827 0.001129 -0.043552 0.322487 -0.017363 6 H -0.009972 -0.000282 0.000012 -0.000282 -0.009973 0.000675 7 H 0.836440 -0.016096 -0.000189 0.000018 -0.000271 0.009123 8 H -0.016096 0.840661 -0.002386 -0.000154 0.000018 -0.060625 9 H -0.000189 -0.002386 0.957759 -0.002386 -0.000189 0.320803 10 H 0.000018 -0.000154 -0.002386 0.840662 -0.016096 -0.060626 11 H -0.000271 0.000018 -0.000189 -0.016096 0.836439 0.009123 12 B 0.009123 -0.060625 0.320803 -0.060626 0.009123 3.844636 Mulliken charges: 1 1 C -0.112761 2 C -0.108283 3 C -0.107750 4 C -0.107749 5 C -0.108283 6 H -0.026497 7 H -0.026102 8 H -0.040999 9 H -0.224755 10 H -0.041000 11 H -0.026102 12 B -0.069718 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139258 2 C -0.134386 3 C -0.148749 4 C -0.148749 5 C -0.134385 12 B -0.294473 Electronic spatial extent (au): = 498.8886 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8457 Z= 0.0000 Tot= 2.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8545 YY= -49.9613 ZZ= -41.9730 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4085 YY= -4.6984 ZZ= 3.2899 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 28.3891 ZZZ= 0.0000 XYY= 0.0002 XXY= 4.6365 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7347 YYYY= -431.1359 ZZZZ= -47.1652 XXXY= -0.0002 XXXZ= -0.0002 YYYX= -0.0005 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -124.8701 XXZZ= -70.9394 YYZZ= -73.2470 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.883729216800D+02 E-N=-8.921774456703D+02 KE= 2.169336073340D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|SJP21 1|14-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafin e||boratabenzene opthigh||-1,1|C,0.000074102,-1.374066766,-0.000002265 6|C,1.2194861362,-0.6759391937,0.0000025489|C,1.2777386915,0.721687980 4,-0.0000033064|C,-1.2778166293,0.7215534647,0.0000028548|C,-1.2194089 62,-0.6760714075,0.0000005104|H,0.0001352225,-2.4656613909,-0.00000651 23|H,2.1419838978,-1.2694914781,-0.0000018828|H,2.2824964082,1.1614287 256,-0.0000121343|H,-0.0001368752,2.7523799541,-0.0000043495|H,-2.2826 2693,1.1611739555,0.0000027446|H,-2.1418457118,-1.2697183438,0.0000003 72|B,-0.0000843499,1.5337864997,-0.0000005798||Version=EM64W-G09RevD.0 1|State=1-A|HF=-219.0205229|RMSD=2.513e-009|RMSF=3.609e-005|Dipole=0.0 000623,-1.1195849,-0.0000021|Quadrupole=1.0471487,-3.4931216,2.4459729 ,0.0002523,-0.0000025,0.0000059|PG=C01 [X(C5H6B1)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 17:06:37 2013.