Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Borata benzene\KN_boratabenzene_opt631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Boratabenzene Optimisation (6-31G) ---------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.2208 -0.67846 0.00002 C -0.0001 -1.37495 -0.00003 C 1.22067 -0.67867 0.00004 C 1.28121 0.72194 0. C -1.28109 0.72212 0.00001 H -2.14236 -1.26923 0.00002 H -0.00021 -2.46457 -0.00009 H 2.14216 -1.26954 0.00002 H 2.28395 1.16533 -0.00001 H -2.28374 1.16575 0.00002 B 0.00015 1.53019 -0.00002 H 0.0002 2.74941 -0.00005 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) 1.4019 estimate D2E/DX2 ! ! R3 R(1,6) 1.0947 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,7) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4019 estimate D2E/DX2 ! ! R7 R(3,8) 1.0947 estimate D2E/DX2 ! ! R8 R(4,9) 1.0964 estimate D2E/DX2 ! ! R9 R(4,11) 1.5147 estimate D2E/DX2 ! ! R10 R(5,10) 1.0964 estimate D2E/DX2 ! ! R11 R(5,11) 1.5148 estimate D2E/DX2 ! ! R12 R(11,12) 1.2192 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.1724 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.6302 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.1973 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5939 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.7016 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.7045 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1734 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.6326 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.1939 estimate D2E/DX2 ! ! A10 A(3,4,9) 116.3287 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.7742 estimate D2E/DX2 ! ! A12 A(9,4,11) 123.8971 estimate D2E/DX2 ! ! A13 A(1,5,10) 116.3324 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.7746 estimate D2E/DX2 ! ! A15 A(10,5,11) 123.893 estimate D2E/DX2 ! ! A16 A(4,11,5) 115.5114 estimate D2E/DX2 ! ! A17 A(4,11,12) 122.2466 estimate D2E/DX2 ! ! A18 A(5,11,12) 122.242 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0058 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9967 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9962 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0013 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 179.9982 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -0.0009 estimate D2E/DX2 ! ! D7 D(6,1,5,10) 0.0003 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -179.9988 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0074 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9984 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.9952 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.001 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9956 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0039 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0015 estimate D2E/DX2 ! ! D16 D(8,3,4,11) 179.9979 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0009 estimate D2E/DX2 ! ! D18 D(3,4,11,12) -179.9999 estimate D2E/DX2 ! ! D19 D(9,4,11,5) -179.9997 estimate D2E/DX2 ! ! D20 D(9,4,11,12) -0.0005 estimate D2E/DX2 ! ! D21 D(1,5,11,4) -0.0023 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 179.9984 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 179.9986 estimate D2E/DX2 ! ! D24 D(10,5,11,12) -0.0006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220802 -0.678459 0.000015 2 6 0 -0.000102 -1.374945 -0.000034 3 6 0 1.220670 -0.678668 0.000036 4 6 0 1.281205 0.721936 0.000003 5 6 0 -1.281094 0.722118 0.000013 6 1 0 -2.142356 -1.269230 0.000021 7 1 0 -0.000214 -2.464573 -0.000085 8 1 0 2.142158 -1.269543 0.000020 9 1 0 2.283954 1.165327 -0.000012 10 1 0 -2.283739 1.165747 0.000023 11 5 0 0.000147 1.530194 -0.000022 12 1 0 0.000199 2.749405 -0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405419 0.000000 3 C 2.441472 1.405378 0.000000 4 C 2.867254 2.457368 1.401912 0.000000 5 C 1.401874 2.457359 2.867233 2.562299 0.000000 6 H 1.094656 2.144861 3.414485 3.960494 2.169617 7 H 2.163340 1.089628 2.163334 3.434512 3.434480 8 H 3.414510 2.144851 1.094657 2.169615 3.960476 9 H 3.960159 3.416123 2.128589 1.096404 3.592492 10 H 2.128598 3.416155 3.960145 3.592463 1.096405 11 B 2.523661 2.905139 2.523638 1.514725 1.514782 12 H 3.638832 4.124350 3.638851 2.398251 2.398250 6 7 8 9 10 6 H 0.000000 7 H 2.453083 0.000000 8 H 4.284514 2.453132 0.000000 9 H 5.051662 4.288776 2.438995 0.000000 10 H 2.439078 4.288789 5.051653 4.567693 0.000000 11 B 3.525208 3.994767 3.525158 2.312769 2.312781 12 H 4.554116 5.213978 4.554111 2.779360 2.779271 11 12 11 B 0.000000 12 H 1.219211 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220802 -0.678458 -0.000015 2 6 0 0.000103 -1.374945 0.000034 3 6 0 -1.220670 -0.678668 -0.000036 4 6 0 -1.281205 0.721935 -0.000003 5 6 0 1.281094 0.722119 -0.000013 6 1 0 2.142357 -1.269229 -0.000021 7 1 0 0.000215 -2.464573 0.000085 8 1 0 -2.142157 -1.269544 -0.000020 9 1 0 -2.283955 1.165326 0.000012 10 1 0 2.283738 1.165748 -0.000023 11 5 0 -0.000148 1.530194 0.000022 12 1 0 -0.000200 2.749405 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5097434 5.3242142 2.7076951 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 188.2407416973 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) = -219.020481327 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 -- -9.98390 -9.98389 -9.97455 -9.94546 -9.94545 Alpha occ. eigenvalues -- -6.47348 -0.60392 -0.51917 -0.46063 -0.36687 Alpha occ. eigenvalues -- -0.32192 -0.28958 -0.20933 -0.20384 -0.19030 Alpha occ. eigenvalues -- -0.16893 -0.13174 -0.09066 -0.08423 -0.03460 Alpha occ. eigenvalues -- 0.01098 Alpha virt. eigenvalues -- 0.21395 0.23267 0.26884 0.31564 0.33530 Alpha virt. eigenvalues -- 0.35268 0.35765 0.36972 0.41040 0.45272 Alpha virt. eigenvalues -- 0.48930 0.50852 0.51634 0.61184 0.61795 Alpha virt. eigenvalues -- 0.67949 0.69127 0.73660 0.76107 0.78709 Alpha virt. eigenvalues -- 0.80258 0.80399 0.81729 0.82545 0.83651 Alpha virt. eigenvalues -- 0.85626 0.86830 0.93669 0.99076 1.00737 Alpha virt. eigenvalues -- 1.01264 1.03314 1.03513 1.05491 1.11386 Alpha virt. eigenvalues -- 1.13372 1.16392 1.18809 1.26564 1.28194 Alpha virt. eigenvalues -- 1.30489 1.39268 1.39749 1.40947 1.48920 Alpha virt. eigenvalues -- 1.55994 1.58182 1.61680 1.62169 1.63690 Alpha virt. eigenvalues -- 1.75646 1.84562 1.86920 2.00580 2.07062 Alpha virt. eigenvalues -- 2.07135 2.08941 2.11727 2.11810 2.15075 Alpha virt. eigenvalues -- 2.18539 2.20247 2.27792 2.36325 2.45566 Alpha virt. eigenvalues -- 2.48102 2.50177 2.52222 2.53041 2.53799 Alpha virt. eigenvalues -- 2.58731 2.59160 2.60496 2.66648 2.66812 Alpha virt. eigenvalues -- 2.67816 2.73976 2.74732 2.77996 2.80767 Alpha virt. eigenvalues -- 2.87965 2.92067 2.93196 3.13214 3.19414 Alpha virt. eigenvalues -- 3.24060 3.31632 3.41965 3.42608 3.50787 Alpha virt. eigenvalues -- 3.62012 3.66429 3.86903 4.07456 4.38346 Alpha virt. eigenvalues -- 4.41693 4.60950 4.68163 4.94982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861583 0.528142 -0.039417 -0.030809 0.573402 0.322504 2 C 0.528142 4.989840 0.528172 -0.037395 -0.037394 -0.070216 3 C -0.039417 0.528172 4.861589 0.573372 -0.030812 0.007299 4 C -0.030809 -0.037395 0.573372 4.814199 -0.011675 0.000223 5 C 0.573402 -0.037394 -0.030812 -0.011675 4.814240 -0.052907 6 H 0.322504 -0.070216 0.007299 0.000223 -0.052907 0.835844 7 H -0.055121 0.340489 -0.055122 0.006172 0.006172 -0.009994 8 H 0.007299 -0.070217 0.322505 -0.052904 0.000223 -0.000267 9 H 0.000803 0.008677 -0.043507 0.311377 0.003083 0.000018 10 H -0.043509 0.008677 0.000803 0.003083 0.311378 -0.015806 11 B -0.016947 -0.078092 -0.016949 0.559829 0.559785 0.009109 12 H 0.001159 0.001607 0.001159 -0.026692 -0.026697 -0.000192 7 8 9 10 11 12 1 C -0.055121 0.007299 0.000803 -0.043509 -0.016947 0.001159 2 C 0.340489 -0.070217 0.008677 0.008677 -0.078092 0.001607 3 C -0.055122 0.322505 -0.043507 0.000803 -0.016949 0.001159 4 C 0.006172 -0.052904 0.311377 0.003083 0.559829 -0.026692 5 C 0.006172 0.000223 0.003083 0.311378 0.559785 -0.026697 6 H -0.009994 -0.000267 0.000018 -0.015806 0.009109 -0.000192 7 H 0.803484 -0.009995 -0.000279 -0.000279 0.000668 0.000012 8 H -0.009995 0.835841 -0.015807 0.000018 0.009109 -0.000192 9 H -0.000279 -0.015807 0.839066 -0.000151 -0.060460 -0.002359 10 H -0.000279 0.000018 -0.000151 0.839056 -0.060453 -0.002358 11 B 0.000668 0.009109 -0.060460 -0.060453 3.842087 0.320074 12 H 0.000012 -0.000192 -0.002359 -0.002358 0.320074 0.960329 Mulliken charges: 1 1 C -0.109088 2 C -0.112288 3 C -0.109091 4 C -0.108779 5 C -0.108798 6 H -0.025613 7 H -0.026206 8 H -0.025611 9 H -0.040461 10 H -0.040457 11 B -0.067760 12 H -0.225848 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134701 2 C -0.138494 3 C -0.134702 4 C -0.149240 5 C -0.149255 11 B -0.293608 Electronic spatial extent (au): = 499.4491 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8568 Z= 0.0000 Tot= 2.8568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8215 YY= -49.9652 ZZ= -41.9831 XY= 0.0006 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4351 YY= -4.7086 ZZ= 3.2735 XY= 0.0006 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -28.4970 ZZZ= 0.0000 XYY= 0.0021 XXY= -4.6252 XXZ= 0.0000 XZZ= 0.0003 YZZ= -2.6359 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.1564 YYYY= -431.1916 ZZZZ= -47.1900 XXXY= 0.0022 XXXZ= -0.0002 YYYX= 0.0054 YYYZ= -0.0017 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -124.8674 XXZZ= -71.0843 YYZZ= -73.2385 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.882407416973D+02 E-N=-8.919035224947D+02 KE= 2.169233103063D+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 0.000658391 0.003578774 -0.000004943 2 6 -0.000018661 0.001106425 0.000007966 3 6 -0.000637071 0.003606292 -0.000010783 4 6 -0.002034689 -0.002542952 0.000001881 5 6 0.002053008 -0.002510654 0.000000441 6 1 -0.000948374 -0.001071584 -0.000000671 7 1 0.000001842 -0.001265821 0.000002063 8 1 0.000945662 -0.001074806 0.000000844 9 1 0.000204765 -0.000353771 0.000001408 10 1 -0.000206171 -0.000358386 0.000000515 11 5 -0.000020665 0.000999443 0.000001394 12 1 0.000001962 -0.000112960 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606292 RMS 0.001247792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483695 RMS 0.000671193 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 --- 0.01100 0.01319 0.01494 0.01581 0.01872 Eigenvalues --- 0.02017 0.02030 0.02041 0.02045 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23315 0.30049 Eigenvalues --- 0.30517 0.34083 0.34083 0.34280 0.34280 Eigenvalues --- 0.34856 0.42047 0.42902 0.44866 0.45307 RFO step: Lambda=-7.34884599D-05 EMin= 1.10008836D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00223537 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65586 -0.00048 0.00000 -0.00111 -0.00111 2.65475 R2 2.64916 -0.00247 0.00000 -0.00545 -0.00545 2.64371 R3 2.06860 0.00138 0.00000 0.00402 0.00402 2.07262 R4 2.65578 -0.00046 0.00000 -0.00106 -0.00107 2.65471 R5 2.05910 0.00127 0.00000 0.00363 0.00363 2.06273 R6 2.64923 -0.00248 0.00000 -0.00548 -0.00548 2.64375 R7 2.06860 0.00138 0.00000 0.00401 0.00401 2.07262 R8 2.07190 0.00004 0.00000 0.00013 0.00013 2.07203 R9 2.86241 -0.00056 0.00000 -0.00176 -0.00176 2.86066 R10 2.07190 0.00004 0.00000 0.00013 0.00013 2.07203 R11 2.86252 -0.00058 0.00000 -0.00183 -0.00183 2.86069 R12 2.30397 -0.00011 0.00000 -0.00048 -0.00048 2.30349 A1 2.13231 -0.00002 0.00000 -0.00017 -0.00018 2.13214 A2 2.05303 -0.00039 0.00000 -0.00243 -0.00243 2.05060 A3 2.09784 0.00042 0.00000 0.00261 0.00261 2.10045 A4 2.10476 -0.00039 0.00000 -0.00192 -0.00192 2.10284 A5 2.08919 0.00020 0.00000 0.00097 0.00097 2.09016 A6 2.08924 0.00020 0.00000 0.00095 0.00095 2.09018 A7 2.13233 -0.00003 0.00000 -0.00018 -0.00018 2.13214 A8 2.05308 -0.00039 0.00000 -0.00246 -0.00246 2.05062 A9 2.09778 0.00042 0.00000 0.00264 0.00264 2.10042 A10 2.03032 -0.00082 0.00000 -0.00448 -0.00449 2.02583 A11 2.09045 0.00080 0.00000 0.00371 0.00371 2.09417 A12 2.16241 0.00002 0.00000 0.00077 0.00077 2.16319 A13 2.03038 -0.00083 0.00000 -0.00452 -0.00452 2.02587 A14 2.09046 0.00080 0.00000 0.00371 0.00371 2.09417 A15 2.16234 0.00002 0.00000 0.00081 0.00080 2.16315 A16 2.01605 -0.00116 0.00000 -0.00515 -0.00514 2.01091 A17 2.13361 0.00058 0.00000 0.00256 0.00256 2.13616 A18 2.13353 0.00058 0.00000 0.00259 0.00259 2.13611 D1 0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D2 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D3 -3.14153 0.00000 0.00000 -0.00009 -0.00009 3.14157 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D6 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D9 -0.00013 0.00000 0.00000 0.00019 0.00019 0.00006 D10 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D11 3.14151 0.00000 0.00000 0.00012 0.00012 -3.14156 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 -3.14152 0.00000 0.00000 -0.00013 -0.00013 3.14154 D14 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D15 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D16 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D17 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D21 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D22 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D24 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.007415 0.001800 NO RMS Displacement 0.002236 0.001200 NO Predicted change in Energy=-3.675325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219628 -0.676208 -0.000014 2 6 0 -0.000107 -1.373577 0.000004 3 6 0 1.219509 -0.676414 -0.000032 4 6 0 1.278325 0.721360 -0.000020 5 6 0 -1.278205 0.721557 -0.000015 6 1 0 -2.142099 -1.269484 -0.000006 7 1 0 -0.000209 -2.465127 0.000024 8 1 0 2.141896 -1.269819 -0.000027 9 1 0 2.282614 1.161422 -0.000003 10 1 0 -2.282406 1.161823 -0.000005 11 5 0 0.000134 1.532410 0.000005 12 1 0 0.000201 2.751365 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404833 0.000000 3 C 2.439137 1.404814 0.000000 4 C 2.862335 2.454211 1.399010 0.000000 5 C 1.398992 2.454205 2.862324 2.556530 0.000000 6 H 1.096781 2.144519 3.413523 3.957620 2.170382 7 H 2.164997 1.091549 2.164996 3.433416 3.433399 8 H 3.413535 2.144515 1.096781 2.170380 3.957610 9 H 3.955070 3.411310 2.123165 1.096472 3.587885 10 H 2.123171 3.411325 3.955063 3.587870 1.096472 11 B 2.523056 2.905988 2.523050 1.513795 1.513814 12 H 3.638164 4.124942 3.638183 2.398858 2.398842 6 7 8 9 10 6 H 0.000000 7 H 2.453009 0.000000 8 H 4.283995 2.453034 0.000000 9 H 5.048503 4.285223 2.435310 0.000000 10 H 2.435352 4.285229 5.048498 4.565020 0.000000 11 B 3.527006 3.997537 3.526987 2.312434 2.312428 12 H 4.555949 5.216492 4.555961 2.781606 2.781535 11 12 11 B 0.000000 12 H 1.218955 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219584 -0.677082 0.000003 2 6 0 0.000017 -1.374371 -0.000015 3 6 0 -1.219554 -0.677126 0.000021 4 6 0 -1.278276 0.720651 0.000009 5 6 0 1.278254 0.720679 0.000005 6 1 0 2.142015 -1.270420 -0.000005 7 1 0 0.000046 -2.465920 -0.000035 8 1 0 -2.141980 -1.270471 0.000016 9 1 0 -2.282536 1.160780 -0.000008 10 1 0 2.282483 1.160878 -0.000006 11 5 0 -0.000031 1.531617 -0.000016 12 1 0 -0.000018 2.750571 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5139284 5.3388431 2.7124867 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 188.3865927688 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: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\KN_boratabenzene_opt631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000033 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) = -219.020521420 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000214476 0.000415669 0.000002385 2 6 -0.000009004 -0.000539248 -0.000003837 3 6 0.000224123 0.000429958 0.000004534 4 6 -0.000314933 -0.000366960 0.000000778 5 6 0.000320735 -0.000352746 0.000001254 6 1 -0.000021917 -0.000100477 -0.000000013 7 1 0.000001034 0.000000159 -0.000000803 8 1 0.000020876 -0.000102150 -0.000000395 9 1 0.000174391 0.000030515 -0.000001199 10 1 -0.000175476 0.000028101 -0.000000674 11 5 -0.000006966 0.000696873 -0.000002627 12 1 0.000001615 -0.000139694 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696873 RMS 0.000223328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287211 RMS 0.000104922 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= -4.01D-05 DEPred=-3.68D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.7876D-02 Trust test= 1.09D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01100 0.01321 0.01493 0.01579 0.01872 Eigenvalues --- 0.02017 0.02030 0.02041 0.02045 0.15254 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.19541 0.22000 0.22075 0.23321 0.30323 Eigenvalues --- 0.30513 0.33574 0.34083 0.34280 0.34527 Eigenvalues --- 0.35285 0.42038 0.42982 0.44866 0.47731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.25847269D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09916 -0.09916 Iteration 1 RMS(Cart)= 0.00052796 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65475 0.00022 -0.00011 0.00064 0.00053 2.65528 R2 2.64371 -0.00005 -0.00054 0.00026 -0.00028 2.64343 R3 2.07262 0.00007 0.00040 -0.00005 0.00035 2.07296 R4 2.65471 0.00023 -0.00011 0.00066 0.00056 2.65527 R5 2.06273 0.00000 0.00036 -0.00026 0.00010 2.06283 R6 2.64375 -0.00006 -0.00054 0.00024 -0.00030 2.64344 R7 2.07262 0.00007 0.00040 -0.00005 0.00035 2.07296 R8 2.07203 0.00017 0.00001 0.00055 0.00056 2.07259 R9 2.86066 0.00014 -0.00017 0.00061 0.00044 2.86110 R10 2.07203 0.00017 0.00001 0.00055 0.00056 2.07259 R11 2.86069 0.00014 -0.00018 0.00060 0.00042 2.86111 R12 2.30349 -0.00014 -0.00005 -0.00062 -0.00067 2.30282 A1 2.13214 0.00005 -0.00002 0.00031 0.00029 2.13242 A2 2.05060 -0.00010 -0.00024 -0.00049 -0.00073 2.04987 A3 2.10045 0.00005 0.00026 0.00019 0.00044 2.10089 A4 2.10284 -0.00022 -0.00019 -0.00088 -0.00107 2.10177 A5 2.09016 0.00011 0.00010 0.00045 0.00054 2.09070 A6 2.09018 0.00011 0.00009 0.00043 0.00053 2.09071 A7 2.13214 0.00005 -0.00002 0.00030 0.00028 2.13243 A8 2.05062 -0.00010 -0.00024 -0.00050 -0.00075 2.04988 A9 2.10042 0.00005 0.00026 0.00020 0.00046 2.10088 A10 2.02583 -0.00014 -0.00044 -0.00047 -0.00091 2.02492 A11 2.09417 0.00020 0.00037 0.00071 0.00108 2.09524 A12 2.16319 -0.00006 0.00008 -0.00024 -0.00017 2.16302 A13 2.02587 -0.00015 -0.00045 -0.00048 -0.00093 2.02493 A14 2.09417 0.00020 0.00037 0.00071 0.00108 2.09525 A15 2.16315 -0.00005 0.00008 -0.00022 -0.00014 2.16300 A16 2.01091 -0.00029 -0.00051 -0.00114 -0.00165 2.00925 A17 2.13616 0.00014 0.00025 0.00056 0.00081 2.13698 A18 2.13611 0.00015 0.00026 0.00058 0.00084 2.13695 D1 -0.00004 0.00000 -0.00001 0.00009 0.00007 0.00003 D2 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D3 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14157 0.00000 0.00001 -0.00005 -0.00004 3.14158 D6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14157 0.00000 0.00000 0.00005 0.00004 -3.14157 D9 0.00006 0.00000 0.00002 -0.00011 -0.00009 -0.00003 D10 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D11 -3.14156 0.00000 0.00001 -0.00007 -0.00005 3.14157 D12 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D13 3.14154 0.00000 -0.00001 0.00009 0.00007 -3.14157 D14 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14157 0.00000 0.00001 -0.00005 -0.00004 3.14157 D17 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00003 0.00000 0.00000 -0.00007 -0.00006 -0.00003 D21 0.00003 0.00000 0.00001 -0.00008 -0.00007 -0.00003 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D24 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002304 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-1.373667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219501 -0.676028 0.000003 2 6 0 -0.000111 -1.374192 -0.000015 3 6 0 1.219387 -0.676230 0.000003 4 6 0 1.277845 0.721397 -0.000001 5 6 0 -1.277725 0.721601 0.000007 6 1 0 -2.142010 -1.269585 0.000003 7 1 0 -0.000205 -2.465796 -0.000030 8 1 0 2.141804 -1.269929 -0.000004 9 1 0 2.282696 1.160913 -0.000012 10 1 0 -2.282496 1.161300 0.000007 11 5 0 0.000129 1.533630 -0.000020 12 1 0 0.000212 2.752229 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405114 0.000000 3 C 2.438888 1.405108 0.000000 4 C 2.861737 2.454520 1.398849 0.000000 5 C 1.398842 2.454516 2.861730 2.555570 0.000000 6 H 1.096965 2.144452 3.413365 3.957199 2.170671 7 H 2.165630 1.091604 2.165630 3.433892 3.433884 8 H 3.413369 2.144451 1.096965 2.170669 3.957192 9 H 3.954711 3.411446 2.122668 1.096768 3.587421 10 H 2.122671 3.411451 3.954706 3.587415 1.096768 11 B 2.523903 2.907822 2.523900 1.514028 1.514034 12 H 3.638770 4.126421 3.638779 2.399296 2.399285 6 7 8 9 10 6 H 0.000000 7 H 2.453212 0.000000 8 H 4.283814 2.453223 0.000000 9 H 5.048301 4.285400 2.434921 0.000000 10 H 2.434940 4.285403 5.048297 4.565192 0.000000 11 B 3.527998 3.999426 3.527990 2.312797 2.312792 12 H 4.556764 5.218025 4.556771 2.782449 2.782411 11 12 11 B 0.000000 12 H 1.218599 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219454 -0.677006 -0.000008 2 6 0 0.000015 -1.375084 0.000011 3 6 0 -1.219434 -0.677036 -0.000007 4 6 0 -1.277794 0.720595 -0.000003 5 6 0 1.277776 0.720620 -0.000011 6 1 0 2.141922 -1.270627 -0.000007 7 1 0 0.000033 -2.466688 0.000026 8 1 0 -2.141893 -1.270670 -0.000001 9 1 0 -2.282615 1.160181 0.000008 10 1 0 2.282578 1.160248 -0.000011 11 5 0 -0.000021 1.532738 0.000016 12 1 0 -0.000019 2.751337 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5101538 5.3409152 2.7121074 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 188.3731699548 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: "\\icnas2.cc.ic.ac.uk\kn812\Desktop\LAB YEAR 3\COMPUTATIONAL\MINIPROJ\Boratabenzene\KN_boratabenzene_opt631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000002 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) = -219.020522938 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 -0.000059496 -0.000006904 -0.000001320 2 6 -0.000003169 -0.000110021 0.000002106 3 6 0.000063149 -0.000001886 -0.000002388 4 6 -0.000033007 -0.000059986 -0.000001333 5 6 0.000034538 -0.000054762 -0.000001551 6 1 0.000024953 0.000032563 0.000000076 7 1 0.000000460 0.000066949 0.000000527 8 1 -0.000025336 0.000031793 0.000000278 9 1 0.000023432 0.000007958 0.000000650 10 1 -0.000023925 0.000006842 0.000000391 11 5 -0.000002447 0.000139560 0.000003324 12 1 0.000000849 -0.000052105 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139560 RMS 0.000040774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066949 RMS 0.000019847 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= -1.52D-06 DEPred=-1.37D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-03 DXNew= 5.0454D-01 1.1254D-02 Trust test= 1.11D+00 RLast= 3.75D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01100 0.01321 0.01493 0.01579 0.01872 Eigenvalues --- 0.02017 0.02030 0.02041 0.02045 0.15130 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16217 Eigenvalues --- 0.17532 0.22000 0.22128 0.23324 0.30228 Eigenvalues --- 0.30512 0.33727 0.34083 0.34280 0.34543 Eigenvalues --- 0.36044 0.42036 0.42420 0.44866 0.47700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.30466567D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15354 -0.16688 0.01334 Iteration 1 RMS(Cart)= 0.00008941 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 0.00010 -0.00001 0.00008 2.65536 R2 2.64343 -0.00001 0.00003 -0.00007 -0.00005 2.64338 R3 2.07296 -0.00004 0.00000 -0.00010 -0.00010 2.07286 R4 2.65527 0.00003 0.00010 -0.00001 0.00009 2.65536 R5 2.06283 -0.00007 -0.00003 -0.00017 -0.00020 2.06263 R6 2.64344 -0.00001 0.00003 -0.00008 -0.00005 2.64339 R7 2.07296 -0.00004 0.00000 -0.00010 -0.00010 2.07286 R8 2.07259 0.00002 0.00008 0.00001 0.00009 2.07268 R9 2.86110 0.00003 0.00009 0.00000 0.00009 2.86119 R10 2.07259 0.00002 0.00008 0.00001 0.00009 2.07268 R11 2.86111 0.00002 0.00009 0.00000 0.00008 2.86120 R12 2.30282 -0.00005 -0.00010 -0.00017 -0.00027 2.30255 A1 2.13242 0.00000 0.00005 -0.00003 0.00002 2.13244 A2 2.04987 0.00001 -0.00008 0.00015 0.00007 2.04994 A3 2.10089 -0.00002 0.00003 -0.00012 -0.00009 2.10081 A4 2.10177 -0.00002 -0.00014 0.00001 -0.00012 2.10165 A5 2.09070 0.00001 0.00007 0.00000 0.00007 2.09077 A6 2.09071 0.00001 0.00007 -0.00001 0.00006 2.09077 A7 2.13243 0.00000 0.00005 -0.00003 0.00001 2.13244 A8 2.04988 0.00001 -0.00008 0.00015 0.00007 2.04994 A9 2.10088 -0.00001 0.00004 -0.00012 -0.00008 2.10080 A10 2.02492 -0.00002 -0.00008 -0.00005 -0.00013 2.02479 A11 2.09524 0.00003 0.00012 0.00007 0.00019 2.09543 A12 2.16302 -0.00001 -0.00004 -0.00002 -0.00006 2.16296 A13 2.02493 -0.00002 -0.00008 -0.00005 -0.00014 2.02480 A14 2.09525 0.00003 0.00012 0.00007 0.00018 2.09543 A15 2.16300 -0.00001 -0.00003 -0.00001 -0.00005 2.16295 A16 2.00925 -0.00004 -0.00019 -0.00009 -0.00028 2.00898 A17 2.13698 0.00002 0.00009 0.00004 0.00013 2.13711 A18 2.13695 0.00002 0.00009 0.00005 0.00015 2.13710 D1 0.00003 0.00000 0.00001 -0.00007 -0.00005 -0.00002 D2 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D3 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D6 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14157 0.00000 0.00001 -0.00005 -0.00004 3.14157 D9 -0.00003 0.00000 -0.00002 0.00008 0.00006 0.00003 D10 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D11 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -3.14157 0.00000 0.00001 -0.00005 -0.00004 3.14158 D14 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14157 D17 0.00003 0.00000 0.00001 -0.00008 -0.00007 -0.00004 D18 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D19 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 -0.00003 0.00000 -0.00001 0.00008 0.00007 0.00004 D21 -0.00003 0.00000 -0.00001 0.00009 0.00008 0.00004 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D23 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D24 0.00003 0.00000 0.00001 -0.00006 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-4.537655D-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) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.097 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0916 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.097 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.514 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.514 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2186 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 122.1788 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4488 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3724 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4226 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7884 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.789 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1792 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4492 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3716 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0194 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0487 -DE/DX = 0.0 ! ! A12 A(9,4,11) 123.932 -DE/DX = 0.0 ! ! A13 A(1,5,10) 116.0202 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.049 -DE/DX = 0.0 ! ! A15 A(10,5,11) 123.9309 -DE/DX = 0.0 ! ! A16 A(4,11,5) 115.1218 -DE/DX = 0.0 ! ! A17 A(4,11,12) 122.4398 -DE/DX = 0.0 ! ! A18 A(5,11,12) 122.4383 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0008 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0009 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -180.0008 -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) 180.0012 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0019 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0012 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0015 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0002 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -180.0012 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0017 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) -180.0004 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) 180.0003 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) -0.0017 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) -0.002 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) -180.0006 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) 0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219501 -0.676028 0.000003 2 6 0 -0.000111 -1.374192 -0.000015 3 6 0 1.219387 -0.676230 0.000003 4 6 0 1.277845 0.721397 -0.000001 5 6 0 -1.277725 0.721601 0.000007 6 1 0 -2.142010 -1.269585 0.000003 7 1 0 -0.000205 -2.465796 -0.000030 8 1 0 2.141804 -1.269929 -0.000004 9 1 0 2.282696 1.160913 -0.000012 10 1 0 -2.282496 1.161300 0.000007 11 5 0 0.000129 1.533630 -0.000020 12 1 0 0.000212 2.752229 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405114 0.000000 3 C 2.438888 1.405108 0.000000 4 C 2.861737 2.454520 1.398849 0.000000 5 C 1.398842 2.454516 2.861730 2.555570 0.000000 6 H 1.096965 2.144452 3.413365 3.957199 2.170671 7 H 2.165630 1.091604 2.165630 3.433892 3.433884 8 H 3.413369 2.144451 1.096965 2.170669 3.957192 9 H 3.954711 3.411446 2.122668 1.096768 3.587421 10 H 2.122671 3.411451 3.954706 3.587415 1.096768 11 B 2.523903 2.907822 2.523900 1.514028 1.514034 12 H 3.638770 4.126421 3.638779 2.399296 2.399285 6 7 8 9 10 6 H 0.000000 7 H 2.453212 0.000000 8 H 4.283814 2.453223 0.000000 9 H 5.048301 4.285400 2.434921 0.000000 10 H 2.434940 4.285403 5.048297 4.565192 0.000000 11 B 3.527998 3.999426 3.527990 2.312797 2.312792 12 H 4.556764 5.218025 4.556771 2.782449 2.782411 11 12 11 B 0.000000 12 H 1.218599 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219454 -0.677006 -0.000008 2 6 0 0.000015 -1.375084 0.000011 3 6 0 -1.219434 -0.677036 -0.000007 4 6 0 -1.277794 0.720595 -0.000003 5 6 0 1.277776 0.720620 -0.000011 6 1 0 2.141922 -1.270627 -0.000007 7 1 0 0.000033 -2.466688 0.000026 8 1 0 -2.141893 -1.270670 -0.000001 9 1 0 -2.282615 1.160181 0.000008 10 1 0 2.282578 1.160248 -0.000011 11 5 0 -0.000021 1.532738 0.000016 12 1 0 -0.000019 2.751337 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5101538 5.3409152 2.7121074 ********************************************************************** 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 -0.13211 -0.09165 -0.08378 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21471 0.23250 0.26831 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35784 0.37026 0.41017 0.45223 Alpha virt. eigenvalues -- 0.48961 0.50924 0.51676 0.61207 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69092 0.73803 0.76096 0.78828 Alpha virt. eigenvalues -- 0.80227 0.80421 0.81754 0.82596 0.83741 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93699 0.98935 1.00620 Alpha virt. eigenvalues -- 1.01163 1.03240 1.03474 1.05596 1.11351 Alpha virt. eigenvalues -- 1.13414 1.16340 1.18817 1.26630 1.28278 Alpha virt. eigenvalues -- 1.30647 1.39439 1.39746 1.40914 1.48833 Alpha virt. eigenvalues -- 1.55975 1.58317 1.61778 1.62226 1.63728 Alpha virt. eigenvalues -- 1.75572 1.84657 1.86828 2.00406 2.06989 Alpha virt. eigenvalues -- 2.07258 2.08977 2.11657 2.11765 2.15267 Alpha virt. eigenvalues -- 2.18621 2.20397 2.28181 2.36349 2.45629 Alpha virt. eigenvalues -- 2.48176 2.50348 2.52054 2.53006 2.53660 Alpha virt. eigenvalues -- 2.58788 2.59190 2.60331 2.66647 2.66846 Alpha virt. eigenvalues -- 2.67679 2.73902 2.74831 2.77917 2.81025 Alpha virt. eigenvalues -- 2.88081 2.91976 2.93106 3.13323 3.19471 Alpha virt. eigenvalues -- 3.24193 3.31677 3.41488 3.42241 3.50884 Alpha virt. eigenvalues -- 3.62011 3.66282 3.86820 4.07551 4.38391 Alpha virt. eigenvalues -- 4.41711 4.61101 4.68167 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860404 0.528413 -0.039756 -0.031097 0.574411 0.322482 2 C 0.528413 4.990265 0.528418 -0.037410 -0.037410 -0.070270 3 C -0.039756 0.528418 4.860405 0.574406 -0.031098 0.007308 4 C -0.031097 -0.037410 0.574406 4.812579 -0.011770 0.000212 5 C 0.574411 -0.037410 -0.031098 -0.011770 4.812582 -0.052684 6 H 0.322482 -0.070270 0.007308 0.000212 -0.052684 0.836445 7 H -0.054920 0.340029 -0.054920 0.006200 0.006200 -0.009973 8 H 0.007308 -0.070270 0.322482 -0.052683 0.000212 -0.000271 9 H 0.000827 0.008779 -0.043553 0.310699 0.003113 0.000018 10 H -0.043554 0.008779 0.000827 0.003113 0.310699 -0.016097 11 B -0.017363 -0.078156 -0.017364 0.559748 0.559742 0.009123 12 H 0.001129 0.001589 0.001129 -0.026259 -0.026260 -0.000189 7 8 9 10 11 12 1 C -0.054920 0.007308 0.000827 -0.043554 -0.017363 0.001129 2 C 0.340029 -0.070270 0.008779 0.008779 -0.078156 0.001589 3 C -0.054920 0.322482 -0.043553 0.000827 -0.017364 0.001129 4 C 0.006200 -0.052683 0.310699 0.003113 0.559748 -0.026259 5 C 0.006200 0.000212 0.003113 0.310699 0.559742 -0.026260 6 H -0.009973 -0.000271 0.000018 -0.016097 0.009123 -0.000189 7 H 0.803733 -0.009973 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009973 0.836444 -0.016097 0.000018 0.009123 -0.000189 9 H -0.000283 -0.016097 0.840655 -0.000154 -0.060623 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840654 -0.060622 -0.002386 11 B 0.000675 0.009123 -0.060623 -0.060622 3.844648 0.320798 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320798 0.957779 Mulliken charges: 1 1 C -0.108285 2 C -0.112757 3 C -0.108285 4 C -0.107737 5 C -0.107739 6 H -0.026105 7 H -0.026498 8 H -0.026105 9 H -0.040997 10 H -0.040996 11 B -0.069730 12 H -0.224766 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134390 2 C -0.139255 3 C -0.134390 4 C -0.148734 5 C -0.148735 11 B -0.294496 Electronic spatial extent (au): = 498.8875 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8458 Z= 0.0000 Tot= 2.8458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8544 YY= -49.9616 ZZ= -41.9730 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4086 YY= -4.6986 ZZ= 3.2900 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -28.3896 ZZZ= 0.0000 XYY= 0.0003 XXY= -4.6361 XXZ= 0.0000 XZZ= 0.0001 YZZ= -2.6204 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7351 YYYY= -431.1340 ZZZZ= -47.1651 XXXY= 0.0003 XXXZ= 0.0003 YYYX= 0.0007 YYYZ= -0.0006 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -124.8704 XXZZ= -70.9397 YYZZ= -73.2464 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.883731699548D+02 E-N=-8.921779401376D+02 KE= 2.169336219077D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|KN812 |20-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||Boratabenzene Optimisation (6-31G)||-1,1|C,-1.2195013347,- 0.6760284462,0.0000034158|C,-0.0001109153,-1.374192477,-0.000014981|C, 1.2193870962,-0.6762297089,0.0000026215|C,1.277845231,0.7213971494,-0. 0000011085|C,-1.2777245724,0.7216014929,0.0000068949|H,-2.1420102936,- 1.2695846863,0.0000032245|H,-0.0002051092,-2.4657961502,-0.0000304731| H,2.1418040299,-1.2699286729,-0.0000036037|H,2.2826963838,1.1609125045 ,-0.0000116657|H,-2.2824958878,1.1612996066,0.0000073192|B,0.000129076 8,1.5336297421,-0.0000197309|H,0.0002122953,2.752228646,-0.000016913|| Version=EM64W-G09RevD.01|State=1-A|HF=-219.0205229|RMSD=1.793e-009|RMS F=4.077e-005|Dipole=-0.0000953,-1.1196056,-0.0000059|Quadrupole=1.0472 867,-3.4933242,2.4460375,-0.0003841,-0.0000019,0.0000235|PG=C01 [X(C5H 6B1)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:11:06 2014.