Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\B-\Initial opt B_Benzene.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- BBenz_opt1 ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0.63934 0. C 1.39516 0.63934 0. C 2.0927 1.8471 0. C 0.00022 3.05553 -0.00168 C -0.69738 1.84732 -0.00068 H -0.54976 -0.31297 0.00045 H 1.94467 -0.31317 0.00132 H 3.19238 1.84718 0.00063 H 1.94524 4.00775 -0.00126 H -0.5499 4.00781 -0.00263 H -1.79699 1.8475 -0.00086 B 1.39504 3.0556 -0.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,5) 1.3951 estimate D2E/DX2 ! ! R9 R(4,10) 1.0998 estimate D2E/DX2 ! ! R10 R(4,12) 1.3948 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(9,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(8,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(5,4,10) 119.984 estimate D2E/DX2 ! ! A11 A(5,4,12) 120.0047 estimate D2E/DX2 ! ! A12 A(10,4,12) 120.0113 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.992 estimate D2E/DX2 ! ! A16 A(3,12,4) 119.994 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.9811 estimate D2E/DX2 ! ! A18 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0568 estimate D2E/DX2 ! ! D11 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9777 estimate D2E/DX2 ! ! D13 D(2,3,12,4) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,12,9) -179.9964 estimate D2E/DX2 ! ! D15 D(8,3,12,4) -179.9846 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0151 estimate D2E/DX2 ! ! D17 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D18 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! ! D19 D(12,4,5,1) -0.0376 estimate D2E/DX2 ! ! D20 D(12,4,5,11) 179.9881 estimate D2E/DX2 ! ! D21 D(5,4,12,3) 0.0131 estimate D2E/DX2 ! ! D22 D(5,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9995 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0311 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.639344 0.000000 2 6 0 1.395160 0.639344 0.000000 3 6 0 2.092698 1.847095 0.000000 4 6 0 0.000219 3.055526 -0.001678 5 6 0 -0.697382 1.847320 -0.000682 6 1 0 -0.549759 -0.312973 0.000450 7 1 0 1.944668 -0.313169 0.001315 8 1 0 3.192378 1.847175 0.000634 9 1 0 1.945244 4.007747 -0.001258 10 1 0 -0.549903 4.007807 -0.002631 11 1 0 -1.796986 1.847503 -0.000862 12 5 0 1.395044 3.055604 -0.001199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.416183 2.789946 2.416356 0.000000 5 C 1.394829 2.416183 2.790080 1.395138 0.000000 6 H 1.099610 2.165553 3.412986 3.413102 2.165331 7 H 2.165414 1.099655 2.165330 3.889601 3.412938 8 H 3.413229 2.165375 1.099680 3.413209 3.889760 9 H 3.889745 3.413024 2.165678 2.165606 3.413344 10 H 3.413055 3.889707 3.413506 1.099761 2.165516 11 H 2.165365 3.413128 3.889684 2.165471 1.099604 12 B 2.790065 2.416260 1.395427 1.394825 2.416236 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.889675 3.413316 2.165806 1.099680 2.165528 11 12 11 H 0.000000 12 B 3.412999 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000522 -1.360964 0.000006 2 6 0 1.207913 -0.663716 -0.000365 3 6 0 1.208507 0.730995 0.000191 4 6 0 -1.207849 0.731952 -0.000188 5 6 0 -1.208269 -0.663185 0.000252 6 1 0 -0.000771 -2.460575 0.000018 7 1 0 2.159907 -1.214125 0.000219 8 1 0 2.160969 1.280643 0.000532 9 1 0 0.000976 2.528780 0.000299 10 1 0 -2.160258 1.281853 -0.000410 11 1 0 -2.160797 -1.212567 0.000364 12 5 0 0.000258 1.429100 -0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8143288 5.6862656 2.8747922 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2969802604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 9.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990551391 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.97845 -9.97843 -9.97264 -9.92654 -9.92648 Alpha occ. eigenvalues -- -6.41797 -0.60868 -0.51531 -0.46281 -0.36601 Alpha occ. eigenvalues -- -0.32538 -0.29239 -0.20253 -0.20050 -0.19564 Alpha occ. eigenvalues -- -0.17093 -0.13555 -0.08229 -0.07982 -0.03041 Alpha occ. eigenvalues -- 0.00522 Alpha virt. eigenvalues -- 0.21970 0.24655 0.27080 0.31948 0.33857 Alpha virt. eigenvalues -- 0.35380 0.35584 0.39647 0.45097 0.47655 Alpha virt. eigenvalues -- 0.50463 0.51399 0.52189 0.61154 0.62496 Alpha virt. eigenvalues -- 0.66473 0.68063 0.73520 0.76496 0.78904 Alpha virt. eigenvalues -- 0.80341 0.80736 0.81702 0.86494 0.87189 Alpha virt. eigenvalues -- 0.92416 0.92987 0.95035 1.00220 1.00374 Alpha virt. eigenvalues -- 1.02527 1.03059 1.05150 1.09417 1.11593 Alpha virt. eigenvalues -- 1.13055 1.21518 1.28008 1.28640 1.30304 Alpha virt. eigenvalues -- 1.34163 1.41543 1.41765 1.41782 1.49941 Alpha virt. eigenvalues -- 1.57015 1.60057 1.62217 1.62580 1.64694 Alpha virt. eigenvalues -- 1.75697 1.88672 1.93451 2.08624 2.10875 Alpha virt. eigenvalues -- 2.14631 2.15710 2.15762 2.15949 2.21434 Alpha virt. eigenvalues -- 2.21777 2.26103 2.27417 2.44463 2.51911 Alpha virt. eigenvalues -- 2.52590 2.55135 2.56269 2.58494 2.60119 Alpha virt. eigenvalues -- 2.60796 2.60833 2.61885 2.68007 2.69331 Alpha virt. eigenvalues -- 2.69974 2.74898 2.79025 2.79058 2.85955 Alpha virt. eigenvalues -- 2.96846 2.99568 3.04004 3.19416 3.25193 Alpha virt. eigenvalues -- 3.28531 3.40832 3.42366 3.46373 3.55330 Alpha virt. eigenvalues -- 3.70010 3.72904 3.89469 4.19762 4.42320 Alpha virt. eigenvalues -- 4.42823 4.66759 4.70834 5.01067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033614 0.512856 -0.026859 -0.026872 0.513090 0.341898 2 C 0.512856 4.887700 0.587844 -0.035801 -0.039008 -0.055959 3 C -0.026859 0.587844 4.678277 -0.008264 -0.035821 0.005778 4 C -0.026872 -0.035801 -0.008264 4.677780 0.587502 0.005778 5 C 0.513090 -0.039008 -0.035821 0.587502 4.887875 -0.055985 6 H 0.341898 -0.055959 0.005778 0.005778 -0.055985 0.807354 7 H -0.075829 0.320948 -0.054904 0.000244 0.007530 -0.009851 8 H 0.009255 -0.046696 0.313644 0.004340 0.001084 -0.000264 9 H 0.003301 0.001274 -0.028559 -0.028482 0.001278 0.000030 10 H 0.009259 0.001084 0.004349 0.313646 -0.046683 -0.000264 11 H -0.075830 0.007527 0.000244 -0.054863 0.320963 -0.009856 12 B -0.109784 -0.015643 0.590690 0.591146 -0.015662 0.001024 7 8 9 10 11 12 1 C -0.075829 0.009255 0.003301 0.009259 -0.075830 -0.109784 2 C 0.320948 -0.046696 0.001274 0.001084 0.007527 -0.015643 3 C -0.054904 0.313644 -0.028559 0.004349 0.000244 0.590690 4 C 0.000244 0.004340 -0.028482 0.313646 -0.054863 0.591146 5 C 0.007530 0.001084 0.001278 -0.046683 0.320963 -0.015662 6 H -0.009851 -0.000264 0.000030 -0.000264 -0.009856 0.001024 7 H 0.847124 -0.015317 -0.000400 0.000023 -0.000212 0.012256 8 H -0.015317 0.861400 -0.006985 -0.000327 0.000023 -0.069603 9 H -0.000400 -0.006985 0.960452 -0.007006 -0.000400 0.304895 10 H 0.000023 -0.000327 -0.007006 0.861551 -0.015311 -0.069680 11 H -0.000212 0.000023 -0.000400 -0.015311 0.847013 0.012257 12 B 0.012256 -0.069603 0.304895 -0.069680 0.012257 3.961690 Mulliken charges: 1 1 C -0.108099 2 C -0.126127 3 C -0.026421 4 C -0.026154 5 C -0.126163 6 H -0.029685 7 H -0.031613 8 H -0.050555 9 H -0.199400 10 H -0.050641 11 H -0.031557 12 B -0.193586 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.137783 2 C -0.157740 3 C -0.076976 4 C -0.076795 5 C -0.157719 12 B -0.392986 Electronic spatial extent (au): = 475.7425 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -2.5873 Z= 0.0002 Tot= 2.5873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5141 YY= -48.7402 ZZ= -41.3525 XY= 0.0008 XZ= 0.0006 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0215 YY= -4.2046 ZZ= 3.1831 XY= 0.0008 XZ= 0.0006 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0043 YYY= -22.0169 ZZZ= 0.0007 XYY= -0.0009 XXY= -3.4213 XXZ= 0.0017 XZZ= 0.0006 YZZ= -1.7075 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5797 YYYY= -394.6123 ZZZZ= -45.8845 XXXY= 0.0110 XXXZ= 0.0035 YYYX= -0.0080 YYYZ= -0.0024 ZZZX= 0.0006 ZZZY= -0.0001 XXYY= -117.3979 XXZZ= -67.1766 YYZZ= -68.6435 XXYZ= -0.0010 YYXZ= 0.0014 ZZXY= 0.0010 N-N= 1.932969802604D+02 E-N=-9.027837515044D+02 KE= 2.176217099759D+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 -0.009152780 -0.016097174 -0.000007853 2 6 0.013470784 -0.005495340 0.000118253 3 6 0.045941629 -0.069801321 0.000019385 4 6 -0.084107728 0.004761516 -0.000021901 5 6 -0.011376325 0.009284303 -0.000062004 6 1 0.002252624 0.003895451 0.000001597 7 1 -0.004413982 -0.000473629 -0.000036544 8 1 -0.000719975 -0.009163681 -0.000000303 9 1 0.034574010 0.059886764 -0.000023382 10 1 -0.007534032 -0.005230721 0.000013755 11 1 0.001775378 -0.004086264 0.000008126 12 5 0.019290396 0.032520097 -0.000009128 ------------------------------------------------------------------- Cartesian Forces: Max 0.084107728 RMS 0.024318326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093205562 RMS 0.021330662 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02263 Eigenvalues --- 0.02395 0.02444 0.02575 0.02683 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-5.32820211D-02 EMin= 2.15423629D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06524941 RMS(Int)= 0.00115799 Iteration 2 RMS(Cart)= 0.00150385 RMS(Int)= 0.00022346 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01494 0.00000 0.01902 0.01867 2.65514 R2 2.63584 0.01510 0.00000 0.01927 0.01893 2.65477 R3 2.07796 -0.00450 0.00000 -0.00997 -0.00997 2.06799 R4 2.63562 0.00760 0.00000 0.01268 0.01267 2.64829 R5 2.07805 -0.00180 0.00000 -0.00398 -0.00398 2.07407 R6 2.07809 -0.00072 0.00000 -0.00160 -0.00160 2.07650 R7 2.63697 0.09272 0.00000 0.16116 0.16149 2.79847 R8 2.63643 0.00736 0.00000 0.01231 0.01230 2.64873 R9 2.07825 -0.00076 0.00000 -0.00169 -0.00169 2.07656 R10 2.63584 0.09321 0.00000 0.16167 0.16200 2.79784 R11 2.07795 -0.00178 0.00000 -0.00394 -0.00394 2.07401 R12 2.07809 0.06915 0.00000 0.15331 0.15331 2.23140 A1 2.09437 0.01333 0.00000 0.01931 0.01861 2.11298 A2 2.09435 -0.00667 0.00000 -0.00967 -0.00932 2.08503 A3 2.09447 -0.00666 0.00000 -0.00964 -0.00929 2.08518 A4 2.09455 0.00948 0.00000 0.01856 0.01820 2.11275 A5 2.09406 -0.00896 0.00000 -0.02640 -0.02622 2.06784 A6 2.09458 -0.00052 0.00000 0.00784 0.00802 2.10260 A7 2.09462 -0.00757 0.00000 -0.03818 -0.03835 2.05626 A8 2.09429 -0.00390 0.00000 -0.00092 -0.00058 2.09371 A9 2.09427 0.01147 0.00000 0.03911 0.03894 2.13321 A10 2.09411 -0.00752 0.00000 -0.03803 -0.03820 2.05591 A11 2.09448 -0.00395 0.00000 -0.00104 -0.00070 2.09378 A12 2.09459 0.01147 0.00000 0.03907 0.03890 2.13349 A13 2.09440 0.00950 0.00000 0.01867 0.01831 2.11271 A14 2.09453 -0.00900 0.00000 -0.02656 -0.02639 2.06815 A15 2.09426 -0.00051 0.00000 0.00790 0.00807 2.10233 A16 2.09429 -0.02446 0.00000 -0.05457 -0.05385 2.04044 A17 2.09407 0.01226 0.00000 0.02740 0.02704 2.12111 A18 2.09483 0.01220 0.00000 0.02717 0.02681 2.12164 D1 0.00056 -0.00001 0.00000 -0.00017 -0.00018 0.00039 D2 3.14078 0.00003 0.00000 0.00025 0.00024 3.14102 D3 -3.14112 -0.00001 0.00000 -0.00017 -0.00018 -3.14130 D4 -0.00091 0.00003 0.00000 0.00025 0.00024 -0.00066 D5 0.00026 0.00000 0.00000 -0.00008 -0.00009 0.00017 D6 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D7 -3.14124 0.00000 0.00000 -0.00008 -0.00008 -3.14133 D8 -0.00010 0.00001 0.00000 0.00008 0.00008 -0.00002 D9 3.14093 0.00002 0.00000 0.00021 0.00022 3.14114 D10 -0.00099 0.00003 0.00000 0.00033 0.00033 -0.00066 D11 0.00072 -0.00001 0.00000 -0.00018 -0.00019 0.00053 D12 -3.14120 0.00000 0.00000 -0.00007 -0.00007 -3.14128 D13 0.00060 -0.00002 0.00000 -0.00021 -0.00021 0.00039 D14 -3.14153 -0.00001 0.00000 -0.00006 -0.00006 -3.14159 D15 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14143 D16 -0.00026 0.00000 0.00000 0.00004 0.00004 -0.00022 D17 3.14116 0.00001 0.00000 0.00012 0.00013 3.14128 D18 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D19 -0.00066 0.00002 0.00000 0.00023 0.00023 -0.00043 D20 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D21 0.00023 -0.00001 0.00000 -0.00008 -0.00008 0.00015 D22 -3.14083 -0.00002 0.00000 -0.00023 -0.00023 -3.14106 D23 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D24 0.00054 -0.00001 0.00000 -0.00014 -0.00014 0.00041 Item Value Threshold Converged? Maximum Force 0.093206 0.000450 NO RMS Force 0.021331 0.000300 NO Maximum Displacement 0.255661 0.001800 NO RMS Displacement 0.064913 0.001200 NO Predicted change in Energy=-2.853281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000800 0.637900 0.000021 2 6 0 1.404180 0.624790 0.000178 3 6 0 2.138213 1.818593 0.000010 4 6 0 -0.047351 3.080699 -0.001650 5 6 0 -0.714449 1.847980 -0.000776 6 1 0 -0.547931 -0.309840 0.000440 7 1 0 1.918497 -0.344793 0.001363 8 1 0 3.234669 1.746327 0.000582 9 1 0 2.023364 4.143037 -0.001363 10 1 0 -0.658396 3.994009 -0.002548 11 1 0 -1.811279 1.809025 -0.000978 12 5 0 1.432664 3.120599 -0.001189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405042 0.000000 3 C 2.443239 1.401417 0.000000 4 C 2.443243 2.852794 2.523807 0.000000 5 C 1.404845 2.446382 2.852814 1.401648 0.000000 6 H 1.094332 2.164318 3.427185 3.427293 2.164235 7 H 2.156244 1.097549 2.174515 3.949501 3.426465 8 H 3.420069 2.146749 1.098835 3.542909 3.950427 9 H 4.047620 3.572317 2.327280 2.327321 3.572521 10 H 3.419928 3.950425 3.543087 1.098868 2.146761 11 H 2.156239 3.426600 3.949504 2.174533 1.097521 12 B 2.866813 2.495971 1.480885 1.480553 2.495928 6 7 8 9 10 6 H 0.000000 7 H 2.466676 0.000000 8 H 4.305332 2.470848 0.000000 9 H 5.141952 4.489055 2.685421 0.000000 10 H 4.305267 5.046344 4.495335 2.685897 0.000000 11 H 2.466909 4.306990 5.046337 4.489108 2.470484 12 B 3.961145 3.499282 2.266241 1.180807 2.266138 11 12 11 H 0.000000 12 B 3.499056 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 -0.000060 -1.367306 0.000006 2 6 0 1.223216 -0.676120 -0.000247 3 6 0 1.261951 0.724761 0.000122 4 6 0 -1.261856 0.724896 -0.000122 5 6 0 -1.223166 -0.676218 0.000170 6 1 0 0.000023 -2.461638 -0.000012 7 1 0 2.153442 -1.258609 0.000183 8 1 0 2.247624 1.210443 0.000335 9 1 0 0.000189 2.680314 0.000238 10 1 0 -2.247711 1.210284 -0.000274 11 1 0 -2.153548 -1.258405 0.000258 12 5 0 -0.000106 1.499507 -0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6004814 5.3960578 2.7481848 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4173490018 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\Aromaticity\B-\Initial opt B_Benzene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000156 Ang= -0.02 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. 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) = -219.018075839 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003222712 -0.005727184 -0.000009081 2 6 0.002886503 0.003587835 0.000075499 3 6 0.008882847 -0.017038117 -0.000018645 4 6 -0.019450875 -0.000904048 0.000001670 5 6 0.001709858 0.004490090 -0.000038864 6 1 0.000656104 0.001142173 0.000003098 7 1 -0.001679931 0.000014046 -0.000025560 8 1 -0.001306258 -0.003569078 -0.000001300 9 1 0.008985694 0.015586718 -0.000014936 10 1 -0.002409432 -0.002918799 0.000009868 11 1 0.000840401 -0.001470684 0.000003521 12 5 0.004107800 0.006807049 0.000014730 ------------------------------------------------------------------- Cartesian Forces: Max 0.019450875 RMS 0.005913579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020948439 RMS 0.005094339 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-02 DEPred=-2.85D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02259 Eigenvalues --- 0.02409 0.02457 0.02566 0.02683 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21777 0.22000 0.22030 0.33424 0.33713 Eigenvalues --- 0.33720 0.33725 0.33725 0.33845 0.41499 Eigenvalues --- 0.42285 0.46136 0.46443 0.46463 0.48316 RFO step: Lambda=-6.93050407D-04 EMin= 2.15422248D-02 Quartic linear search produced a step of 0.41777. Iteration 1 RMS(Cart)= 0.03326409 RMS(Int)= 0.00055491 Iteration 2 RMS(Cart)= 0.00066950 RMS(Int)= 0.00014783 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65514 0.00098 0.00780 -0.00855 -0.00097 2.65418 R2 2.65477 0.00107 0.00791 -0.00839 -0.00070 2.65407 R3 2.06799 -0.00132 -0.00417 -0.00122 -0.00538 2.06260 R4 2.64829 -0.00111 0.00529 -0.00901 -0.00373 2.64457 R5 2.07407 -0.00080 -0.00166 -0.00164 -0.00330 2.07077 R6 2.07650 -0.00107 -0.00067 -0.00379 -0.00446 2.07204 R7 2.79847 0.02079 0.06747 -0.00497 0.06271 2.86118 R8 2.64873 -0.00122 0.00514 -0.00919 -0.00406 2.64467 R9 2.07656 -0.00109 -0.00070 -0.00383 -0.00453 2.07203 R10 2.79784 0.02095 0.06768 -0.00487 0.06303 2.86087 R11 2.07401 -0.00079 -0.00164 -0.00160 -0.00325 2.07077 R12 2.23140 0.01799 0.06405 0.00925 0.07330 2.30470 A1 2.11298 0.00060 0.00777 -0.01726 -0.00995 2.10303 A2 2.08503 -0.00030 -0.00389 0.00866 0.00500 2.09003 A3 2.08518 -0.00030 -0.00388 0.00860 0.00495 2.09013 A4 2.11275 0.00388 0.00760 0.01073 0.01810 2.13084 A5 2.06784 -0.00347 -0.01095 -0.01229 -0.02313 2.04471 A6 2.10260 -0.00041 0.00335 0.00156 0.00503 2.10763 A7 2.05626 -0.00356 -0.01602 -0.02058 -0.03672 2.01955 A8 2.09371 -0.00045 -0.00024 0.00410 0.00408 2.09780 A9 2.13321 0.00401 0.01627 0.01648 0.03263 2.16584 A10 2.05591 -0.00353 -0.01596 -0.02041 -0.03648 2.01944 A11 2.09378 -0.00046 -0.00029 0.00407 0.00400 2.09778 A12 2.13349 0.00400 0.01625 0.01633 0.03247 2.16596 A13 2.11271 0.00389 0.00765 0.01078 0.01820 2.13091 A14 2.06815 -0.00350 -0.01102 -0.01248 -0.02338 2.04477 A15 2.10233 -0.00039 0.00337 0.00170 0.00519 2.10751 A16 2.04044 -0.00746 -0.02250 -0.01242 -0.03443 2.00601 A17 2.12111 0.00375 0.01130 0.00633 0.01738 2.13849 A18 2.12164 0.00371 0.01120 0.00609 0.01705 2.13868 D1 0.00039 -0.00001 -0.00007 -0.00066 -0.00073 -0.00035 D2 3.14102 0.00001 0.00010 0.00090 0.00099 -3.14117 D3 -3.14130 -0.00001 -0.00007 -0.00064 -0.00072 3.14117 D4 -0.00066 0.00002 0.00010 0.00092 0.00101 0.00034 D5 0.00017 0.00000 -0.00004 -0.00034 -0.00038 -0.00021 D6 3.14148 0.00000 0.00003 0.00023 0.00025 -3.14145 D7 -3.14133 0.00000 -0.00004 -0.00036 -0.00040 3.14146 D8 -0.00002 0.00000 0.00003 0.00021 0.00024 0.00022 D9 3.14114 0.00001 0.00009 0.00082 0.00093 -3.14111 D10 -0.00066 0.00002 0.00014 0.00114 0.00129 0.00062 D11 0.00053 -0.00001 -0.00008 -0.00076 -0.00084 -0.00031 D12 -3.14128 0.00000 -0.00003 -0.00044 -0.00049 3.14142 D13 0.00039 -0.00001 -0.00009 -0.00067 -0.00075 -0.00036 D14 -3.14159 0.00000 -0.00002 -0.00019 -0.00020 3.14139 D15 -3.14143 -0.00001 -0.00004 -0.00034 -0.00037 3.14139 D16 -0.00022 0.00000 0.00002 0.00015 0.00017 -0.00005 D17 3.14128 0.00001 0.00005 0.00049 0.00056 -3.14134 D18 -0.00002 0.00000 -0.00001 -0.00008 -0.00009 -0.00011 D19 -0.00043 0.00001 0.00009 0.00079 0.00088 0.00045 D20 3.14145 0.00000 0.00003 0.00021 0.00023 -3.14151 D21 0.00015 0.00000 -0.00003 -0.00028 -0.00031 -0.00016 D22 -3.14106 -0.00001 -0.00009 -0.00077 -0.00086 3.14127 D23 -3.14157 0.00000 0.00000 0.00002 0.00003 -3.14154 D24 0.00041 -0.00001 -0.00006 -0.00046 -0.00051 -0.00011 Item Value Threshold Converged? Maximum Force 0.020948 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.129328 0.001800 NO RMS Displacement 0.033170 0.001200 NO Predicted change in Energy=-1.761346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002020 0.635720 0.000120 2 6 0 1.402496 0.629562 0.000831 3 6 0 2.151108 1.811942 -0.000052 4 6 0 -0.059636 3.088544 -0.001423 5 6 0 -0.709418 1.849033 -0.001108 6 1 0 -0.547778 -0.309524 0.000452 7 1 0 1.898311 -0.347654 0.001372 8 1 0 3.240254 1.685384 0.000151 9 1 0 2.062739 4.211475 -0.001599 10 1 0 -0.713840 3.968465 -0.002160 11 1 0 -1.803630 1.790020 -0.001479 12 5 0 1.452794 3.155359 -0.001016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404529 0.000000 3 C 2.453459 1.399444 0.000000 4 C 2.453501 2.860843 2.552862 0.000000 5 C 1.404472 2.438707 2.860767 1.399501 0.000000 6 H 1.091484 2.164590 3.432871 3.432950 2.164601 7 H 2.139692 1.095804 2.174343 3.954873 3.409647 8 H 3.407952 2.119461 1.096474 3.585824 3.953061 9 H 4.129075 3.642255 2.401160 2.401136 3.642250 10 H 3.407915 3.953120 3.585878 1.096469 2.119436 11 H 2.139675 3.409679 3.954799 2.174322 1.095802 12 B 2.909479 2.526298 1.514071 1.513906 2.526193 6 7 8 9 10 6 H 0.000000 7 H 2.446386 0.000000 8 H 4.281220 2.435992 0.000000 9 H 5.220558 4.562094 2.787055 0.000000 10 H 4.281211 5.045020 4.565887 2.787194 0.000000 11 H 2.446478 4.274813 5.044969 4.562045 2.435828 12 B 4.000962 3.531231 2.314268 1.219596 2.314184 11 12 11 H 0.000000 12 B 3.531069 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 0.000705 -1.374400 0.000013 2 6 0 1.219733 -0.676779 0.000231 3 6 0 1.276062 0.721531 -0.000130 4 6 0 -1.276800 0.720271 0.000115 5 6 0 -1.218974 -0.678035 -0.000164 6 1 0 0.001310 -2.465884 -0.000091 7 1 0 2.138071 -1.274642 -0.000048 8 1 0 2.282320 1.157076 -0.000390 9 1 0 -0.001396 2.754674 -0.000056 10 1 0 -2.283566 1.154628 0.000189 11 1 0 -2.136742 -1.276771 -0.000193 12 5 0 -0.000869 1.535078 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042332 5.3479186 2.7124751 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 188.3921130055 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: "E:\3rdyearlab\Aromaticity\B-\Initial opt B_Benzene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000264 Ang= 0.03 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27364700. 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) = -219.020508826 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000210136 -0.000409795 0.000005081 2 6 -0.000785292 0.001022422 -0.000066338 3 6 0.000412175 -0.001126197 0.000027657 4 6 -0.001261165 -0.000236689 -0.000013952 5 6 0.001267559 -0.000128403 0.000036794 6 1 -0.000052695 -0.000081349 0.000003231 7 1 0.001029122 -0.000185599 0.000016886 8 1 0.000376966 0.000420419 0.000006997 9 1 -0.000282698 -0.000480719 0.000002924 10 1 0.000179341 0.000543196 -0.000003330 11 1 -0.000675967 0.000791128 -0.000006955 12 5 0.000002791 -0.000128413 -0.000008996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267559 RMS 0.000520380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960820 RMS 0.000389353 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-03 DEPred=-1.76D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4457D-01 Trust test= 1.38D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02255 Eigenvalues --- 0.02421 0.02468 0.02560 0.02683 0.15392 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.21449 0.22000 0.22055 0.30272 0.33712 Eigenvalues --- 0.33723 0.33725 0.33729 0.33790 0.39361 Eigenvalues --- 0.42272 0.45173 0.46444 0.46463 0.47040 RFO step: Lambda=-3.18479711D-05 EMin= 2.15421476D-02 Quartic linear search produced a step of -0.03675. Iteration 1 RMS(Cart)= 0.00285566 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65418 0.00068 0.00004 0.00145 0.00149 2.65567 R2 2.65407 0.00069 0.00003 0.00150 0.00152 2.65559 R3 2.06260 0.00010 0.00020 0.00012 0.00031 2.06292 R4 2.64457 -0.00054 0.00014 -0.00123 -0.00109 2.64347 R5 2.07077 0.00063 0.00012 0.00171 0.00183 2.07260 R6 2.07204 0.00033 0.00016 0.00080 0.00096 2.07300 R7 2.86118 -0.00001 -0.00230 0.00184 -0.00047 2.86071 R8 2.64467 -0.00056 0.00015 -0.00128 -0.00113 2.64354 R9 2.07203 0.00033 0.00017 0.00080 0.00097 2.07300 R10 2.86087 0.00006 -0.00232 0.00201 -0.00031 2.86055 R11 2.07077 0.00063 0.00012 0.00171 0.00183 2.07260 R12 2.30470 -0.00056 -0.00269 0.00058 -0.00211 2.30259 A1 2.10303 -0.00026 0.00037 -0.00114 -0.00076 2.10226 A2 2.09003 0.00013 -0.00018 0.00060 0.00041 2.09044 A3 2.09013 0.00012 -0.00018 0.00054 0.00035 2.09048 A4 2.13084 0.00019 -0.00067 0.00153 0.00087 2.13171 A5 2.04471 0.00077 0.00085 0.00407 0.00492 2.04963 A6 2.10763 -0.00096 -0.00018 -0.00561 -0.00579 2.10184 A7 2.01955 0.00068 0.00135 0.00288 0.00423 2.02378 A8 2.09780 -0.00041 -0.00015 -0.00184 -0.00199 2.09581 A9 2.16584 -0.00027 -0.00120 -0.00105 -0.00225 2.16360 A10 2.01944 0.00069 0.00134 0.00293 0.00427 2.02371 A11 2.09778 -0.00041 -0.00015 -0.00182 -0.00197 2.09581 A12 2.16596 -0.00028 -0.00119 -0.00110 -0.00229 2.16367 A13 2.13091 0.00018 -0.00067 0.00150 0.00083 2.13174 A14 2.04477 0.00076 0.00086 0.00404 0.00490 2.04966 A15 2.10751 -0.00095 -0.00019 -0.00553 -0.00573 2.10179 A16 2.00601 0.00070 0.00127 0.00177 0.00303 2.00904 A17 2.13849 -0.00034 -0.00064 -0.00085 -0.00148 2.13701 A18 2.13868 -0.00035 -0.00063 -0.00092 -0.00154 2.13714 D1 -0.00035 0.00001 0.00003 0.00043 0.00046 0.00011 D2 -3.14117 -0.00001 -0.00004 -0.00044 -0.00048 3.14153 D3 3.14117 0.00001 0.00003 0.00050 0.00053 -3.14149 D4 0.00034 -0.00001 -0.00004 -0.00037 -0.00041 -0.00007 D5 -0.00021 0.00001 0.00001 0.00021 0.00022 0.00001 D6 -3.14145 0.00000 -0.00001 -0.00020 -0.00021 3.14152 D7 3.14146 0.00000 0.00001 0.00014 0.00015 -3.14157 D8 0.00022 -0.00001 -0.00001 -0.00027 -0.00028 -0.00006 D9 -3.14111 -0.00001 -0.00003 -0.00057 -0.00060 3.14148 D10 0.00062 -0.00002 -0.00005 -0.00072 -0.00077 -0.00015 D11 -0.00031 0.00001 0.00003 0.00034 0.00037 0.00006 D12 3.14142 0.00000 0.00002 0.00019 0.00020 -3.14156 D13 -0.00036 0.00001 0.00003 0.00039 0.00042 0.00006 D14 3.14139 0.00001 0.00001 0.00024 0.00024 -3.14155 D15 3.14139 0.00001 0.00001 0.00022 0.00023 -3.14157 D16 -0.00005 0.00000 -0.00001 0.00006 0.00006 0.00001 D17 -3.14134 -0.00001 -0.00002 -0.00029 -0.00031 3.14154 D18 -0.00011 0.00000 0.00000 0.00014 0.00014 0.00003 D19 0.00045 -0.00001 -0.00003 -0.00051 -0.00055 -0.00010 D20 -3.14151 0.00000 -0.00001 -0.00009 -0.00010 3.14158 D21 -0.00016 0.00000 0.00001 0.00021 0.00022 0.00006 D22 3.14127 0.00001 0.00003 0.00036 0.00039 -3.14152 D23 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D24 -0.00011 0.00000 0.00002 0.00012 0.00013 0.00003 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.010851 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-1.893421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002697 0.634546 0.000063 2 6 0 1.402610 0.628936 0.000442 3 6 0 2.151478 1.810470 0.000011 4 6 0 -0.061115 3.088097 -0.001559 5 6 0 -0.710051 1.848819 -0.000914 6 1 0 -0.548557 -0.310830 0.000523 7 1 0 1.904053 -0.346492 0.001267 8 1 0 3.241596 1.687949 0.000482 9 1 0 2.060608 4.207778 -0.001543 10 1 0 -0.712267 3.970916 -0.002358 11 1 0 -1.805526 1.795525 -0.001238 12 5 0 1.451250 3.152612 -0.001088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405319 0.000000 3 C 2.454235 1.398866 0.000000 4 C 2.454247 2.861812 2.554976 0.000000 5 C 1.405279 2.439560 2.861786 1.398902 0.000000 6 H 1.091650 2.165690 3.433672 3.433702 2.165680 7 H 2.144326 1.096771 2.171108 3.957056 3.413640 8 H 3.411026 2.122116 1.096982 3.587244 3.954920 9 H 4.126163 3.638828 2.399030 2.399040 3.638851 10 H 3.410991 3.954939 3.587278 1.096982 2.122098 11 H 2.144310 3.413659 3.957032 2.171109 1.096771 12 B 2.907683 2.524145 1.513825 1.513740 2.524103 6 7 8 9 10 6 H 0.000000 7 H 2.452870 0.000000 8 H 4.284901 2.434742 0.000000 9 H 5.217812 4.556961 2.782854 0.000000 10 H 4.284876 5.048283 4.565630 2.782973 0.000000 11 H 2.452897 4.283599 5.048269 4.556968 2.434655 12 B 3.999333 3.528281 2.313133 1.218479 2.313099 11 12 11 H 0.000000 12 B 3.528211 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 0.000170 -1.374892 0.000012 2 6 0 1.219880 -0.676876 -0.000058 3 6 0 1.277399 0.720807 0.000026 4 6 0 -1.277576 0.720505 -0.000030 5 6 0 -1.219679 -0.677198 0.000032 6 1 0 0.000327 -2.466542 0.000042 7 1 0 2.141965 -1.270734 -0.000013 8 1 0 2.282651 1.159941 0.000074 9 1 0 -0.000318 2.751270 0.000027 10 1 0 -2.282980 1.159291 -0.000060 11 1 0 -2.141634 -1.271257 0.000020 12 5 0 -0.000235 1.532791 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104258 5.3407733 2.7121367 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 188.3729034626 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: "E:\3rdyearlab\Aromaticity\B-\Initial opt B_Benzene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000195 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -219.020529848 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067365 -0.000149675 -0.000003355 2 6 -0.000361164 0.000239701 0.000015748 3 6 0.000258643 -0.000337998 -0.000005475 4 6 -0.000468016 0.000040222 0.000003014 5 6 0.000384892 -0.000164852 -0.000006900 6 1 0.000035207 0.000063979 -0.000001211 7 1 0.000099243 -0.000010803 -0.000003056 8 1 -0.000073698 0.000108436 -0.000001858 9 1 -0.000009509 -0.000008935 -0.000000345 10 1 0.000134806 -0.000006152 0.000000762 11 1 -0.000058608 0.000077866 0.000001991 12 5 0.000125567 0.000148212 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468016 RMS 0.000157270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158972 RMS 0.000068401 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.10D-05 DEPred=-1.89D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 8.4853D-01 4.3318D-02 Trust test= 1.11D+00 RLast= 1.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02154 0.02155 0.02155 0.02157 0.02257 Eigenvalues --- 0.02420 0.02467 0.02560 0.02683 0.13541 Eigenvalues --- 0.15800 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21086 0.22000 0.22107 0.30325 0.33452 Eigenvalues --- 0.33713 0.33723 0.33726 0.34340 0.39347 Eigenvalues --- 0.42279 0.46408 0.46458 0.46583 0.47088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.61917940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10269 -0.10269 Iteration 1 RMS(Cart)= 0.00032600 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65567 -0.00011 0.00015 -0.00040 -0.00025 2.65542 R2 2.65559 -0.00009 0.00016 -0.00036 -0.00021 2.65539 R3 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R4 2.64347 -0.00002 -0.00011 0.00004 -0.00007 2.64340 R5 2.07260 0.00005 0.00019 0.00004 0.00022 2.07282 R6 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R7 2.86071 0.00011 -0.00005 0.00040 0.00036 2.86107 R8 2.64354 -0.00003 -0.00012 0.00001 -0.00010 2.64344 R9 2.07300 -0.00008 0.00010 -0.00036 -0.00026 2.07274 R10 2.86055 0.00015 -0.00003 0.00048 0.00044 2.86100 R11 2.07260 0.00005 0.00019 0.00003 0.00022 2.07282 R12 2.30259 -0.00001 -0.00022 0.00020 -0.00002 2.30257 A1 2.10226 -0.00011 -0.00008 -0.00060 -0.00068 2.10159 A2 2.09044 0.00006 0.00004 0.00031 0.00035 2.09079 A3 2.09048 0.00005 0.00004 0.00029 0.00033 2.09081 A4 2.13171 0.00015 0.00009 0.00061 0.00070 2.13242 A5 2.04963 0.00001 0.00051 -0.00014 0.00037 2.05000 A6 2.10184 -0.00016 -0.00059 -0.00048 -0.00107 2.10077 A7 2.02378 0.00014 0.00043 0.00050 0.00094 2.02472 A8 2.09581 -0.00007 -0.00020 -0.00013 -0.00034 2.09547 A9 2.16360 -0.00007 -0.00023 -0.00037 -0.00060 2.16299 A10 2.02371 0.00014 0.00044 0.00054 0.00098 2.02469 A11 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A12 2.16367 -0.00007 -0.00024 -0.00040 -0.00064 2.16303 A13 2.13174 0.00014 0.00009 0.00061 0.00069 2.13243 A14 2.04966 0.00001 0.00050 -0.00015 0.00035 2.05001 A15 2.10179 -0.00015 -0.00059 -0.00046 -0.00105 2.10074 A16 2.00904 -0.00004 0.00031 -0.00035 -0.00004 2.00900 A17 2.13701 0.00003 -0.00015 0.00020 0.00005 2.13706 A18 2.13714 0.00002 -0.00016 0.00015 -0.00001 2.13713 D1 0.00011 0.00000 0.00005 -0.00020 -0.00015 -0.00004 D2 3.14153 0.00000 -0.00005 0.00011 0.00006 -3.14159 D3 -3.14149 0.00000 0.00005 -0.00019 -0.00013 3.14157 D4 -0.00007 0.00000 -0.00004 0.00012 0.00008 0.00001 D5 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 D6 3.14152 0.00000 -0.00002 0.00011 0.00009 -3.14157 D7 -3.14157 0.00000 0.00002 -0.00003 -0.00002 -3.14159 D8 -0.00006 0.00000 -0.00003 0.00010 0.00007 0.00001 D9 3.14148 0.00000 -0.00006 0.00021 0.00015 -3.14156 D10 -0.00015 0.00000 -0.00008 0.00026 0.00018 0.00003 D11 0.00006 0.00000 0.00004 -0.00011 -0.00007 -0.00001 D12 -3.14156 0.00000 0.00002 -0.00006 -0.00004 3.14159 D13 0.00006 0.00000 0.00004 -0.00011 -0.00007 -0.00001 D14 -3.14155 0.00000 0.00003 -0.00008 -0.00006 3.14158 D15 -3.14157 0.00000 0.00002 -0.00006 -0.00003 3.14159 D16 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D17 3.14154 0.00000 -0.00003 0.00008 0.00005 3.14159 D18 0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D19 -0.00010 0.00000 -0.00006 0.00016 0.00011 0.00001 D20 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D21 0.00006 0.00000 0.00002 -0.00009 -0.00007 -0.00001 D22 -3.14152 0.00000 0.00004 -0.00012 -0.00008 3.14158 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D24 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-6.532252D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4053 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0916 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.097 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.5138 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3989 -DE/DX = 0.0 ! ! R9 R(4,10) 1.097 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.5137 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4509 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 119.7734 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 119.7757 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 122.1382 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 117.4353 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.4265 -DE/DX = -0.0002 ! ! A7 A(2,3,8) 115.9542 -DE/DX = 0.0001 ! ! A8 A(2,3,12) 120.0809 -DE/DX = -0.0001 ! ! A9 A(8,3,12) 123.9649 -DE/DX = -0.0001 ! ! A10 A(5,4,10) 115.9498 -DE/DX = 0.0001 ! ! A11 A(5,4,12) 120.081 -DE/DX = -0.0001 ! ! A12 A(10,4,12) 123.9692 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 122.1395 -DE/DX = 0.0001 ! ! A14 A(1,5,11) 117.4369 -DE/DX = 0.0 ! ! A15 A(4,5,11) 120.4236 -DE/DX = -0.0002 ! ! A16 A(3,12,4) 115.1095 -DE/DX = 0.0 ! ! A17 A(3,12,9) 122.4414 -DE/DX = 0.0 ! ! A18 A(4,12,9) 122.4491 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0065 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0034 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0061 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -180.0039 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.9988 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0035 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -180.0066 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0085 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0036 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) 180.0018 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0026 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0015 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 179.9969 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0017 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0055 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0007 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0033 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0042 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -179.9993 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002697 0.634546 0.000063 2 6 0 1.402610 0.628936 0.000442 3 6 0 2.151478 1.810470 0.000011 4 6 0 -0.061115 3.088097 -0.001559 5 6 0 -0.710051 1.848819 -0.000914 6 1 0 -0.548557 -0.310830 0.000523 7 1 0 1.904053 -0.346492 0.001267 8 1 0 3.241596 1.687949 0.000482 9 1 0 2.060608 4.207778 -0.001543 10 1 0 -0.712267 3.970916 -0.002358 11 1 0 -1.805526 1.795525 -0.001238 12 5 0 1.451250 3.152612 -0.001088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405319 0.000000 3 C 2.454235 1.398866 0.000000 4 C 2.454247 2.861812 2.554976 0.000000 5 C 1.405279 2.439560 2.861786 1.398902 0.000000 6 H 1.091650 2.165690 3.433672 3.433702 2.165680 7 H 2.144326 1.096771 2.171108 3.957056 3.413640 8 H 3.411026 2.122116 1.096982 3.587244 3.954920 9 H 4.126163 3.638828 2.399030 2.399040 3.638851 10 H 3.410991 3.954939 3.587278 1.096982 2.122098 11 H 2.144310 3.413659 3.957032 2.171109 1.096771 12 B 2.907683 2.524145 1.513825 1.513740 2.524103 6 7 8 9 10 6 H 0.000000 7 H 2.452870 0.000000 8 H 4.284901 2.434742 0.000000 9 H 5.217812 4.556961 2.782854 0.000000 10 H 4.284876 5.048283 4.565630 2.782973 0.000000 11 H 2.452897 4.283599 5.048269 4.556968 2.434655 12 B 3.999333 3.528281 2.313133 1.218479 2.313099 11 12 11 H 0.000000 12 B 3.528211 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 0.000170 -1.374892 0.000012 2 6 0 1.219880 -0.676876 -0.000058 3 6 0 1.277399 0.720807 0.000026 4 6 0 -1.277576 0.720505 -0.000030 5 6 0 -1.219679 -0.677198 0.000032 6 1 0 0.000327 -2.466542 0.000042 7 1 0 2.141965 -1.270734 -0.000013 8 1 0 2.282651 1.159941 0.000074 9 1 0 -0.000318 2.751270 0.000027 10 1 0 -2.282980 1.159291 -0.000060 11 1 0 -2.141634 -1.271257 0.000020 12 5 0 -0.000235 1.532791 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104258 5.3407733 2.7121367 ********************************************************************** 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 -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23248 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37026 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51658 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11343 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39453 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52999 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66663 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13356 3.19434 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41439 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86817 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989907 0.528590 -0.037434 -0.037435 0.528623 0.339879 2 C 0.528590 4.860648 0.574280 -0.031109 -0.039822 -0.054932 3 C -0.037434 0.574280 4.812466 -0.011677 -0.031112 0.006209 4 C -0.037435 -0.031109 -0.011677 4.812402 0.574247 0.006209 5 C 0.528623 -0.039822 -0.031112 0.574247 4.860656 -0.054934 6 H 0.339879 -0.054932 0.006209 0.006209 -0.054934 0.803976 7 H -0.070242 0.322528 -0.052635 0.000211 0.007298 -0.009965 8 H 0.008781 -0.043590 0.310598 0.003112 0.000831 -0.000283 9 H 0.001585 0.001131 -0.026249 -0.026243 0.001131 0.000012 10 H 0.008782 0.000831 0.003113 0.310598 -0.043589 -0.000283 11 H -0.070242 0.007299 0.000211 -0.052632 0.322529 -0.009967 12 B -0.078069 -0.017494 0.559810 0.559866 -0.017497 0.000678 7 8 9 10 11 12 1 C -0.070242 0.008781 0.001585 0.008782 -0.070242 -0.078069 2 C 0.322528 -0.043590 0.001131 0.000831 0.007299 -0.017494 3 C -0.052635 0.310598 -0.026249 0.003113 0.000211 0.559810 4 C 0.000211 0.003112 -0.026243 0.310598 -0.052632 0.559866 5 C 0.007298 0.000831 0.001131 -0.043589 0.322529 -0.017497 6 H -0.009965 -0.000283 0.000012 -0.000283 -0.009967 0.000678 7 H 0.836220 -0.016092 -0.000189 0.000018 -0.000270 0.009114 8 H -0.016092 0.840833 -0.002398 -0.000154 0.000018 -0.060567 9 H -0.000189 -0.002398 0.957581 -0.002399 -0.000189 0.320897 10 H 0.000018 -0.000154 -0.002399 0.840848 -0.016094 -0.060577 11 H -0.000270 0.000018 -0.000189 -0.016094 0.836215 0.009115 12 B 0.009114 -0.060567 0.320897 -0.060577 0.009115 3.844704 Mulliken charges: 1 1 C -0.112727 2 C -0.108359 3 C -0.107580 4 C -0.107549 5 C -0.108363 6 H -0.026597 7 H -0.025997 8 H -0.041089 9 H -0.224670 10 H -0.041094 11 H -0.025994 12 B -0.069981 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139323 2 C -0.134356 3 C -0.148669 4 C -0.148644 5 C -0.134357 12 B -0.294652 Electronic spatial extent (au): = 498.8815 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.8465 Z= 0.0000 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8529 YY= -49.9624 ZZ= -41.9733 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4100 YY= -4.6995 ZZ= 3.2896 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= -28.3805 ZZZ= 0.0000 XYY= 0.0030 XXY= -4.6533 XXZ= 0.0001 XZZ= 0.0004 YZZ= -2.6200 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7429 YYYY= -431.1106 ZZZZ= -47.1657 XXXY= 0.0033 XXXZ= 0.0006 YYYX= 0.0087 YYYZ= -0.0008 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -124.8704 XXZZ= -70.9407 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0008 N-N= 1.883729034626D+02 E-N=-8.921775087363D+02 KE= 2.169335774051D+02 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JK191 1|19-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BBenz_opt1| |-1,1|C,-0.0026973875,0.6345459675,0.0000631271|C,1.4026099611,0.62893 63422,0.0004422031|C,2.1514779968,1.8104704734,0.0000106973|C,-0.06111 51801,3.0880967445,-0.0015591202|C,-0.7100507577,1.8488193832,-0.00091 36109|H,-0.5485568145,-0.3108303643,0.0005232728|H,1.9040533804,-0.346 4920531,0.0012669752|H,3.2415960053,1.6879486844,0.000482254|H,2.06060 75382,4.2077780232,-0.0015431774|H,-0.7122672269,3.9709157731,-0.00235 7516|H,-1.805526076,1.7955245345,-0.0012381406|B,1.4512495607,3.152612 4914,-0.0010879644||Version=EM64W-G09RevD.01|State=1-A|HF=-219.0205298 |RMSD=5.533e-009|RMSF=1.573e-004|Dipole=-0.5599726,-0.9698329,0.000448 3|Quadrupole=-0.0873643,-2.358352,2.4457163,-1.9669088,0.000474,0.0023 493|PG=C01 [X(C5H6B1)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:53:59 2013.