Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_opt. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ---------------- jg2710_borat_opt ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. -1.20762 -0.73178 C 0. -1.20839 0.66338 C 0. 0. 1.36158 C 0. 1.20839 0.66338 C 0. 1.20762 -0.73178 H 0. -2.15964 -1.28206 H 0. -2.16121 1.21237 H 0. 0. 2.46126 H 0. 2.16121 1.21237 H 0. 2.15964 -1.28206 H 0. 0. -2.5281 B 0. 0. -1.4285 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(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3942 estimate D2E/DX2 ! ! R4 R(2,3) 1.3956 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3956 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3942 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0135 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9892 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9876 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0316 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9618 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0191 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0191 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9876 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0316 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.9808 estimate D2E/DX2 ! ! A13 A(4,5,10) 119.9972 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0135 estimate D2E/DX2 ! ! A15 A(10,5,12) 119.9892 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0358 estimate D2E/DX2 ! ! A17 A(1,12,11) 119.9821 estimate D2E/DX2 ! ! A18 A(5,12,11) 119.9821 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 0.0 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 -1.207624 -0.731779 2 6 0 0.000000 -1.208390 0.663381 3 6 0 0.000000 0.000000 1.361582 4 6 0 0.000000 1.208390 0.663381 5 6 0 0.000000 1.207624 -0.731779 6 1 0 0.000000 -2.159640 -1.282060 7 1 0 0.000000 -2.161205 1.212366 8 1 0 0.000000 0.000000 2.461262 9 1 0 0.000000 2.161205 1.212366 10 1 0 0.000000 2.159640 -1.282060 11 1 0 0.000000 0.000000 -2.528101 12 5 0 0.000000 0.000000 -1.428498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416716 1.395597 0.000000 4 C 2.789910 2.416780 1.395597 0.000000 5 C 2.415249 2.789910 2.416716 1.395160 0.000000 6 H 1.099610 2.165553 3.413633 3.889520 3.411931 7 H 2.165414 1.099655 2.166350 3.414024 3.889564 8 H 3.413776 2.166237 1.099680 2.166237 3.413776 9 H 3.889564 3.414024 2.166350 1.099655 2.165414 10 H 3.411931 3.889520 3.413633 2.165553 1.099610 11 H 2.164516 3.412589 3.889683 3.412589 2.164516 12 B 1.394193 2.415815 2.790080 2.415815 1.394193 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.321632 2.496107 0.000000 9 H 4.989175 4.322410 2.496107 0.000000 10 H 4.319279 4.989175 4.321632 2.494427 0.000000 11 H 2.493323 4.319943 4.989363 4.319943 2.493323 12 B 2.164599 3.412473 3.889760 3.412473 2.164599 11 12 11 H 0.000000 12 B 1.099604 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207624 -0.731779 2 6 0 0.000000 1.208390 0.663381 3 6 0 0.000000 0.000000 1.361582 4 6 0 0.000000 -1.208390 0.663381 5 6 0 0.000000 -1.207624 -0.731779 6 1 0 0.000000 2.159640 -1.282060 7 1 0 0.000000 2.161205 1.212366 8 1 0 0.000000 0.000000 2.461262 9 1 0 0.000000 -2.161205 1.212366 10 1 0 0.000000 -2.159640 -1.282060 11 1 0 0.000000 0.000000 -2.528101 12 5 0 0.000000 0.000000 -1.428498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8137182 5.6872787 2.8749017 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2979176933 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.08D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990180659 A.U. after 14 cycles NFock= 14 Conv=0.66D-09 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.97854 -9.97851 -9.97280 -9.92642 -9.92641 Alpha occ. eigenvalues -- -6.41767 -0.60854 -0.51523 -0.46281 -0.36597 Alpha occ. eigenvalues -- -0.32546 -0.29237 -0.20250 -0.20045 -0.19562 Alpha occ. eigenvalues -- -0.17099 -0.13547 -0.08235 -0.07970 -0.03036 Alpha occ. eigenvalues -- 0.00515 Alpha virt. eigenvalues -- 0.21967 0.24650 0.27084 0.31950 0.33853 Alpha virt. eigenvalues -- 0.35369 0.35585 0.39658 0.45101 0.47669 Alpha virt. eigenvalues -- 0.50455 0.51376 0.52180 0.61141 0.62494 Alpha virt. eigenvalues -- 0.66478 0.68060 0.73512 0.76506 0.78890 Alpha virt. eigenvalues -- 0.80341 0.80714 0.81679 0.86494 0.87188 Alpha virt. eigenvalues -- 0.92470 0.93054 0.95043 1.00221 1.00363 Alpha virt. eigenvalues -- 1.02536 1.03064 1.05158 1.09449 1.11591 Alpha virt. eigenvalues -- 1.13005 1.21538 1.28006 1.28656 1.30328 Alpha virt. eigenvalues -- 1.34175 1.41549 1.41787 1.41797 1.49916 Alpha virt. eigenvalues -- 1.57025 1.60063 1.62220 1.62582 1.64689 Alpha virt. eigenvalues -- 1.75682 1.88678 1.93485 2.08614 2.10863 Alpha virt. eigenvalues -- 2.14627 2.15716 2.15806 2.15985 2.21425 Alpha virt. eigenvalues -- 2.21757 2.26162 2.27372 2.44484 2.51898 Alpha virt. eigenvalues -- 2.52607 2.55120 2.56276 2.58554 2.60129 Alpha virt. eigenvalues -- 2.60796 2.60881 2.61894 2.68009 2.69335 Alpha virt. eigenvalues -- 2.69975 2.74882 2.79037 2.79055 2.85933 Alpha virt. eigenvalues -- 2.96856 2.99589 3.04017 3.19367 3.25227 Alpha virt. eigenvalues -- 3.28537 3.40813 3.42378 3.46414 3.55339 Alpha virt. eigenvalues -- 3.70009 3.72923 3.89516 4.19786 4.42309 Alpha virt. eigenvalues -- 4.42823 4.66785 4.70848 5.01073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677017 0.587660 -0.026831 -0.035767 -0.008155 0.313696 2 C 0.587660 4.888341 0.512791 -0.039004 -0.035767 -0.046699 3 C -0.026831 0.512791 5.034104 0.512791 -0.026831 0.009247 4 C -0.035767 -0.039004 0.512791 4.888341 0.587660 0.001084 5 C -0.008155 -0.035767 -0.026831 0.587660 4.677017 0.004353 6 H 0.313696 -0.046699 0.009247 0.001084 0.004353 0.861530 7 H -0.054822 0.320908 -0.075789 0.007505 0.000245 -0.015308 8 H 0.005757 -0.055921 0.341912 -0.055921 0.005757 -0.000263 9 H 0.000245 0.007505 -0.075789 0.320908 -0.054822 0.000023 10 H 0.004353 0.001084 0.009247 -0.046699 0.313696 -0.000329 11 H -0.028579 0.001298 0.003298 0.001298 -0.028579 -0.007045 12 B 0.591182 -0.015865 -0.109750 -0.015865 0.591182 -0.069702 7 8 9 10 11 12 1 C -0.054822 0.005757 0.000245 0.004353 -0.028579 0.591182 2 C 0.320908 -0.055921 0.007505 0.001084 0.001298 -0.015865 3 C -0.075789 0.341912 -0.075789 0.009247 0.003298 -0.109750 4 C 0.007505 -0.055921 0.320908 -0.046699 0.001298 -0.015865 5 C 0.000245 0.005757 -0.054822 0.313696 -0.028579 0.591182 6 H -0.015308 -0.000263 0.000023 -0.000329 -0.007045 -0.069702 7 H 0.846909 -0.009803 -0.000211 0.000023 -0.000401 0.012272 8 H -0.009803 0.807104 -0.009803 -0.000263 0.000030 0.001027 9 H -0.000211 -0.009803 0.846909 -0.015308 -0.000401 0.012272 10 H 0.000023 -0.000263 -0.015308 0.861530 -0.007045 -0.069702 11 H -0.000401 0.000030 -0.000401 -0.007045 0.960878 0.304748 12 B 0.012272 0.001027 0.012272 -0.069702 0.304748 3.962287 Mulliken charges: 1 1 C -0.025756 2 C -0.126330 3 C -0.108401 4 C -0.126330 5 C -0.025756 6 H -0.050587 7 H -0.031528 8 H -0.029610 9 H -0.031528 10 H -0.050587 11 H -0.199502 12 B -0.194084 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076343 2 C -0.157858 3 C -0.138011 4 C -0.157858 5 C -0.076343 12 B -0.393586 Electronic spatial extent (au): = 475.7256 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5862 Tot= 2.5862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3517 YY= -43.5081 ZZ= -48.7403 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1816 YY= 1.0253 ZZ= -4.2069 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.0035 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6985 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.8816 YYYY= -348.4946 ZZZZ= -394.6028 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1656 XXZZ= -68.6452 YYZZ= -117.3875 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.932979176933D+02 E-N=-9.027867616206D+02 KE= 2.176226021343D+02 Symmetry A1 KE= 1.343871520012D+02 Symmetry A2 KE= 2.163666942267D+00 Symmetry B1 KE= 3.778951838214D+00 Symmetry B2 KE= 7.729283135263D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.075724293 0.038376406 2 6 0.000000000 -0.014065105 -0.002119807 3 6 0.000000000 0.000000000 0.017993981 4 6 0.000000000 0.014065105 -0.002119807 5 6 0.000000000 0.075724293 0.038376406 6 1 0.000000000 -0.004027987 0.008291686 7 1 0.000000000 0.003639412 0.002682329 8 1 0.000000000 0.000000000 -0.004561530 9 1 0.000000000 -0.003639412 0.002682329 10 1 0.000000000 0.004027987 0.008291686 11 1 0.000000000 0.000000000 -0.069239615 12 5 0.000000000 0.000000000 -0.038654065 ------------------------------------------------------------------- Cartesian Forces: Max 0.075724293 RMS 0.024530118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093844818 RMS 0.021487227 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 --- 0.02147 0.02149 0.02150 0.02150 0.02262 Eigenvalues --- 0.02398 0.02449 0.02585 0.02695 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.33726 0.42106 Eigenvalues --- 0.42130 0.46372 0.46432 0.46480 0.46568 RFO step: Lambda=-5.38651658D-02 EMin= 2.14699861D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.06532243 RMS(Int)= 0.00116363 Iteration 2 RMS(Cart)= 0.00151128 RMS(Int)= 0.00022326 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00022325 ClnCor: largest displacement from symmetrization is 6.06D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.00728 0.00000 0.01212 0.01211 2.64858 R2 2.07796 -0.00066 0.00000 -0.00146 -0.00146 2.07650 R3 2.63464 0.09384 0.00000 0.16175 0.16208 2.79673 R4 2.63730 0.01458 0.00000 0.01824 0.01790 2.65520 R5 2.07805 -0.00181 0.00000 -0.00400 -0.00400 2.07405 R6 2.63730 0.01458 0.00000 0.01824 0.01790 2.65520 R7 2.07809 -0.00456 0.00000 -0.01006 -0.01006 2.06803 R8 2.63647 0.00728 0.00000 0.01212 0.01211 2.64858 R9 2.07805 -0.00181 0.00000 -0.00400 -0.00400 2.07405 R10 2.07796 -0.00066 0.00000 -0.00146 -0.00146 2.07650 R11 2.63464 0.09384 0.00000 0.16175 0.16208 2.79673 R12 2.07795 0.06924 0.00000 0.15269 0.15269 2.23064 A1 2.09435 -0.00751 0.00000 -0.03792 -0.03809 2.05626 A2 2.09463 -0.00408 0.00000 -0.00121 -0.00087 2.09376 A3 2.09421 0.01159 0.00000 0.03913 0.03896 2.13317 A4 2.09418 0.00962 0.00000 0.01867 0.01832 2.11250 A5 2.09406 -0.00051 0.00000 0.00802 0.00819 2.10225 A6 2.09495 -0.00911 0.00000 -0.02669 -0.02651 2.06843 A7 2.09373 0.01366 0.00000 0.01977 0.01907 2.11280 A8 2.09473 -0.00683 0.00000 -0.00988 -0.00953 2.08519 A9 2.09473 -0.00683 0.00000 -0.00988 -0.00953 2.08519 A10 2.09418 0.00962 0.00000 0.01867 0.01832 2.11250 A11 2.09495 -0.00911 0.00000 -0.02669 -0.02651 2.06843 A12 2.09406 -0.00051 0.00000 0.00802 0.00819 2.10225 A13 2.09435 -0.00751 0.00000 -0.03792 -0.03809 2.05626 A14 2.09463 -0.00408 0.00000 -0.00121 -0.00087 2.09376 A15 2.09421 0.01159 0.00000 0.03913 0.03896 2.13317 A16 2.09502 -0.02474 0.00000 -0.05468 -0.05396 2.04106 A17 2.09408 0.01237 0.00000 0.02734 0.02698 2.12106 A18 2.09408 0.01237 0.00000 0.02734 0.02698 2.12106 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.093845 0.000015 NO RMS Force 0.021487 0.000010 NO Maximum Displacement 0.294640 0.000060 NO RMS Displacement 0.064984 0.000040 NO Predicted change in Energy=-2.882211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.261500 -0.729721 2 6 0 0.000000 -1.223238 0.671323 3 6 0 0.000000 0.000000 1.362631 4 6 0 0.000000 1.223238 0.671323 5 6 0 0.000000 1.261500 -0.729721 6 1 0 0.000000 -2.247014 -1.215732 7 1 0 0.000000 -2.153855 1.253167 8 1 0 0.000000 0.000000 2.456987 9 1 0 0.000000 2.153855 1.253167 10 1 0 0.000000 2.247014 -1.215732 11 1 0 0.000000 0.000000 -2.684018 12 5 0 0.000000 0.000000 -1.503614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401566 0.000000 3 C 2.443219 1.405069 0.000000 4 C 2.852517 2.446477 1.405069 0.000000 5 C 2.523001 2.852517 2.443219 1.401566 0.000000 6 H 1.098838 2.146880 3.420092 3.950143 3.542016 7 H 2.174429 1.097538 2.156634 3.426850 3.949240 8 H 3.427315 2.164465 1.094356 2.164465 3.427315 9 H 3.949240 3.426850 2.156634 1.097538 2.174429 10 H 3.542016 3.950143 3.420092 2.146880 1.098838 11 H 2.326083 3.571362 4.046649 3.571362 2.326083 12 B 1.479964 2.495328 2.866245 2.495328 1.479964 6 7 8 9 10 6 H 0.000000 7 H 2.470656 0.000000 8 H 4.305570 2.467442 0.000000 9 H 5.046098 4.307709 2.467442 0.000000 10 H 4.494028 5.046098 4.305570 2.470656 0.000000 11 H 2.684202 4.487819 5.141005 4.487819 2.684202 12 B 2.265381 3.498418 3.960601 3.498418 2.265381 11 12 11 H 0.000000 12 B 1.180404 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261500 -0.724959 2 6 0 0.000000 1.223238 0.676085 3 6 0 0.000000 0.000000 1.367392 4 6 0 0.000000 -1.223238 0.676085 5 6 0 0.000000 -1.261500 -0.724959 6 1 0 0.000000 2.247014 -1.210970 7 1 0 0.000000 2.153855 1.257928 8 1 0 0.000000 0.000000 2.461748 9 1 0 0.000000 -2.153855 1.257928 10 1 0 0.000000 -2.247014 -1.210970 11 1 0 0.000000 0.000000 -2.679257 12 5 0 0.000000 0.000000 -1.498853 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6018485 5.3974668 2.7488794 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4370331493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.17D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.017980786 A.U. after 13 cycles NFock= 13 Conv=0.69D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.016692610 0.010664861 2 6 0.000000000 -0.000683423 -0.004621916 3 6 0.000000000 0.000000000 0.006499745 4 6 0.000000000 0.000683423 -0.004621916 5 6 0.000000000 0.016692610 0.010664861 6 1 0.000000000 -0.000671140 0.003763360 7 1 0.000000000 0.001493181 0.000877796 8 1 0.000000000 0.000000000 -0.001333791 9 1 0.000000000 -0.001493181 0.000877796 10 1 0.000000000 0.000671140 0.003763360 11 1 0.000000000 0.000000000 -0.018216449 12 5 0.000000000 0.000000000 -0.008317709 ------------------------------------------------------------------- Cartesian Forces: Max 0.018216449 RMS 0.006029325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021362715 RMS 0.005195886 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= -2.78D-02 DEPred=-2.88D-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 --- 0.02147 0.02148 0.02150 0.02150 0.02257 Eigenvalues --- 0.02413 0.02462 0.02574 0.02695 0.15928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21779 0.22000 0.22030 0.33445 0.33718 Eigenvalues --- 0.33720 0.33721 0.33725 0.33859 0.41515 Eigenvalues --- 0.42271 0.46112 0.46372 0.46566 0.48327 RFO step: Lambda=-7.06836608D-04 EMin= 2.14699861D-02 Quartic linear search produced a step of 0.42584. Iteration 1 RMS(Cart)= 0.03389094 RMS(Int)= 0.00057338 Iteration 2 RMS(Cart)= 0.00069265 RMS(Int)= 0.00015189 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015189 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64858 -0.00115 0.00516 -0.00902 -0.00387 2.64470 R2 2.07650 -0.00106 -0.00062 -0.00384 -0.00446 2.07204 R3 2.79673 0.02136 0.06902 -0.00502 0.06423 2.86096 R4 2.65520 0.00095 0.00762 -0.00858 -0.00119 2.65401 R5 2.07405 -0.00080 -0.00170 -0.00161 -0.00331 2.07073 R6 2.65520 0.00095 0.00762 -0.00858 -0.00119 2.65401 R7 2.06803 -0.00133 -0.00428 -0.00118 -0.00546 2.06257 R8 2.64858 -0.00115 0.00516 -0.00902 -0.00387 2.64470 R9 2.07405 -0.00080 -0.00170 -0.00161 -0.00331 2.07073 R10 2.07650 -0.00106 -0.00062 -0.00384 -0.00446 2.07204 R11 2.79673 0.02136 0.06902 -0.00502 0.06423 2.86096 R12 2.23064 0.01822 0.06502 0.00932 0.07434 2.30498 A1 2.05626 -0.00357 -0.01622 -0.02074 -0.03707 2.01918 A2 2.09376 -0.00049 -0.00037 0.00420 0.00405 2.09781 A3 2.13317 0.00406 0.01659 0.01654 0.03302 2.16619 A4 2.11250 0.00395 0.00780 0.01083 0.01839 2.13088 A5 2.10225 -0.00038 0.00349 0.00188 0.00549 2.10774 A6 2.06843 -0.00357 -0.01129 -0.01270 -0.02387 2.04456 A7 2.11280 0.00071 0.00812 -0.01743 -0.00978 2.10302 A8 2.08519 -0.00035 -0.00406 0.00871 0.00489 2.09008 A9 2.08519 -0.00035 -0.00406 0.00871 0.00489 2.09008 A10 2.11250 0.00395 0.00780 0.01083 0.01839 2.13088 A11 2.06843 -0.00357 -0.01129 -0.01270 -0.02387 2.04456 A12 2.10225 -0.00038 0.00349 0.00188 0.00549 2.10774 A13 2.05626 -0.00357 -0.01622 -0.02074 -0.03707 2.01918 A14 2.09376 -0.00049 -0.00037 0.00420 0.00405 2.09781 A15 2.13317 0.00406 0.01659 0.01654 0.03302 2.16619 A16 2.04106 -0.00762 -0.02298 -0.01262 -0.03510 2.00596 A17 2.12106 0.00381 0.01149 0.00631 0.01755 2.13861 A18 2.12106 0.00381 0.01149 0.00631 0.01755 2.13861 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021363 0.000015 NO RMS Force 0.005196 0.000010 NO Maximum Displacement 0.151795 0.000060 NO RMS Displacement 0.033794 0.000040 NO Predicted change in Energy=-1.817947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.276381 -0.730411 2 6 0 0.000000 -1.219298 0.667940 3 6 0 0.000000 0.000000 1.364909 4 6 0 0.000000 1.219298 0.667940 5 6 0 0.000000 1.276381 -0.730411 6 1 0 0.000000 -2.283034 -1.165053 7 1 0 0.000000 -2.137234 1.266386 8 1 0 0.000000 0.000000 2.456374 9 1 0 0.000000 2.137234 1.266386 10 1 0 0.000000 2.283034 -1.165053 11 1 0 0.000000 0.000000 -2.764345 12 5 0 0.000000 0.000000 -1.544601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399516 0.000000 3 C 2.453470 1.404441 0.000000 4 C 2.860734 2.438597 1.404441 0.000000 5 C 2.552761 2.860734 2.453470 1.399516 0.000000 6 H 1.096478 2.119292 3.407778 3.952998 3.585854 7 H 2.174458 1.095784 2.139503 3.409464 3.954740 8 H 3.432892 2.164529 1.091465 2.164529 3.432892 9 H 3.954740 3.409464 2.139503 1.095784 2.174458 10 H 3.585854 3.952998 3.407778 2.119292 1.096478 11 H 2.401257 3.642426 4.129254 3.642426 2.401257 12 B 1.513953 2.526267 2.909510 2.526267 1.513953 6 7 8 9 10 6 H 0.000000 7 H 2.435807 0.000000 8 H 4.281002 2.446189 0.000000 9 H 5.044865 4.274468 2.446189 0.000000 10 H 4.566068 5.044865 4.281002 2.435807 0.000000 11 H 2.787468 4.562298 5.220719 4.562298 2.787468 12 B 2.314368 3.531206 4.000975 3.531206 2.314368 11 12 11 H 0.000000 12 B 1.219744 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.276381 -0.720936 2 6 0 0.000000 1.219298 0.677416 3 6 0 0.000000 0.000000 1.374385 4 6 0 0.000000 -1.219298 0.677416 5 6 0 0.000000 -1.276381 -0.720936 6 1 0 0.000000 2.283034 -1.155577 7 1 0 0.000000 2.137234 1.275862 8 1 0 0.000000 0.000000 2.465850 9 1 0 0.000000 -2.137234 1.275862 10 1 0 0.000000 -2.283034 -1.155577 11 1 0 0.000000 0.000000 -2.754869 12 5 0 0.000000 0.000000 -1.535125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5040559 5.3483136 2.7125336 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3939378604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020499635 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000998697 0.000850067 2 6 0.000000000 0.001173407 -0.000504392 3 6 0.000000000 0.000000000 0.000458010 4 6 0.000000000 -0.001173407 -0.000504392 5 6 0.000000000 0.000998697 0.000850067 6 1 0.000000000 -0.000107055 -0.000587278 7 1 0.000000000 -0.001004121 -0.000367982 8 1 0.000000000 0.000000000 0.000109983 9 1 0.000000000 0.001004121 -0.000367982 10 1 0.000000000 0.000107055 -0.000587278 11 1 0.000000000 0.000000000 0.000618026 12 5 0.000000000 0.000000000 0.000033151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173407 RMS 0.000535090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977858 RMS 0.000403714 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= -2.52D-03 DEPred=-1.82D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5230D-01 Trust test= 1.39D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02147 0.02148 0.02150 0.02150 0.02254 Eigenvalues --- 0.02426 0.02474 0.02568 0.02695 0.15409 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16127 Eigenvalues --- 0.21458 0.22000 0.22054 0.30293 0.33718 Eigenvalues --- 0.33720 0.33725 0.33736 0.33789 0.39363 Eigenvalues --- 0.42261 0.45104 0.46372 0.46565 0.46981 RFO step: Lambda=-3.39623935D-05 EMin= 2.14699861D-02 Quartic linear search produced a step of -0.03816. Iteration 1 RMS(Cart)= 0.00297416 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 ClnCor: largest displacement from symmetrization is 8.40D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64470 -0.00055 0.00015 -0.00128 -0.00113 2.64357 R2 2.07204 0.00033 0.00017 0.00080 0.00097 2.07302 R3 2.86096 0.00004 -0.00245 0.00207 -0.00038 2.86057 R4 2.65401 0.00073 0.00005 0.00156 0.00161 2.65562 R5 2.07073 0.00064 0.00013 0.00173 0.00185 2.07259 R6 2.65401 0.00073 0.00005 0.00156 0.00161 2.65562 R7 2.06257 0.00011 0.00021 0.00015 0.00035 2.06292 R8 2.64470 -0.00055 0.00015 -0.00128 -0.00113 2.64357 R9 2.07073 0.00064 0.00013 0.00173 0.00185 2.07259 R10 2.07204 0.00033 0.00017 0.00080 0.00097 2.07302 R11 2.86096 0.00004 -0.00245 0.00207 -0.00038 2.86057 R12 2.30498 -0.00062 -0.00284 0.00051 -0.00232 2.30266 A1 2.01918 0.00072 0.00141 0.00308 0.00449 2.02368 A2 2.09781 -0.00042 -0.00015 -0.00186 -0.00202 2.09579 A3 2.16619 -0.00031 -0.00126 -0.00122 -0.00247 2.16371 A4 2.13088 0.00018 -0.00070 0.00151 0.00081 2.13169 A5 2.10774 -0.00098 -0.00021 -0.00570 -0.00591 2.10183 A6 2.04456 0.00080 0.00091 0.00419 0.00510 2.04966 A7 2.10302 -0.00025 0.00037 -0.00109 -0.00071 2.10230 A8 2.09008 0.00013 -0.00019 0.00055 0.00036 2.09044 A9 2.09008 0.00013 -0.00019 0.00055 0.00036 2.09044 A10 2.13088 0.00018 -0.00070 0.00151 0.00081 2.13169 A11 2.04456 0.00080 0.00091 0.00419 0.00510 2.04966 A12 2.10774 -0.00098 -0.00021 -0.00570 -0.00591 2.10183 A13 2.01918 0.00072 0.00141 0.00308 0.00449 2.02368 A14 2.09781 -0.00042 -0.00015 -0.00186 -0.00202 2.09579 A15 2.16619 -0.00031 -0.00126 -0.00122 -0.00247 2.16371 A16 2.00596 0.00072 0.00134 0.00180 0.00313 2.00909 A17 2.13861 -0.00036 -0.00067 -0.00090 -0.00156 2.13705 A18 2.13861 -0.00036 -0.00067 -0.00090 -0.00156 2.13705 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000978 0.000015 NO RMS Force 0.000404 0.000010 NO Maximum Displacement 0.008628 0.000060 NO RMS Displacement 0.002975 0.000040 NO Predicted change in Energy=-2.033815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.277482 -0.729253 2 6 0 0.000000 -1.219787 0.668476 3 6 0 0.000000 0.000000 1.366303 4 6 0 0.000000 1.219787 0.668476 5 6 0 0.000000 1.277482 -0.729253 6 1 0 0.000000 -2.282845 -1.168163 7 1 0 0.000000 -2.141800 1.262435 8 1 0 0.000000 0.000000 2.457956 9 1 0 0.000000 2.141800 1.262435 10 1 0 0.000000 2.282845 -1.168163 11 1 0 0.000000 0.000000 -2.759851 12 5 0 0.000000 0.000000 -1.541336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398920 0.000000 3 C 2.454245 1.405291 0.000000 4 C 2.861818 2.439574 1.405291 0.000000 5 C 2.554965 2.861818 2.454245 1.398920 0.000000 6 H 1.096994 2.122107 3.410997 3.954956 3.587279 7 H 2.171144 1.096765 2.144317 3.413657 3.957058 8 H 3.433695 2.165668 1.091652 2.165668 3.433695 9 H 3.957058 3.413657 2.144317 1.096765 2.171144 10 H 3.587279 3.954956 3.410997 2.122107 1.096994 11 H 2.399019 3.638861 4.126155 3.638861 2.399019 12 B 1.513750 2.524114 2.907640 2.524114 1.513750 6 7 8 9 10 6 H 0.000000 7 H 2.434687 0.000000 8 H 4.284871 2.452871 0.000000 9 H 5.048295 4.283599 2.452871 0.000000 10 H 4.565689 5.048295 4.284871 2.434687 0.000000 11 H 2.782957 4.556983 5.217807 4.556983 2.782957 12 B 2.313145 3.528234 3.999292 3.528234 2.313145 11 12 11 H 0.000000 12 B 1.218515 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277482 -0.720679 2 6 0 0.000000 1.219787 0.677050 3 6 0 0.000000 0.000000 1.374877 4 6 0 0.000000 -1.219787 0.677050 5 6 0 0.000000 -1.277482 -0.720679 6 1 0 0.000000 2.282845 -1.159589 7 1 0 0.000000 2.141800 1.271009 8 1 0 0.000000 0.000000 2.466530 9 1 0 0.000000 -2.141800 1.271009 10 1 0 0.000000 -2.282845 -1.159589 11 1 0 0.000000 0.000000 -2.751277 12 5 0 0.000000 0.000000 -1.532762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104445 5.3407530 2.7121360 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3726423648 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522219 A.U. after 10 cycles NFock= 10 Conv=0.41D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000431659 0.000204840 2 6 0.000000000 0.000433063 -0.000039584 3 6 0.000000000 0.000000000 0.000160268 4 6 0.000000000 -0.000433063 -0.000039584 5 6 0.000000000 0.000431659 0.000204840 6 1 0.000000000 0.000123788 -0.000065435 7 1 0.000000000 -0.000090745 -0.000039669 8 1 0.000000000 0.000000000 -0.000073701 9 1 0.000000000 0.000090745 -0.000039669 10 1 0.000000000 -0.000123788 -0.000065435 11 1 0.000000000 0.000000000 0.000025866 12 5 0.000000000 0.000000000 -0.000232739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433063 RMS 0.000164956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158828 RMS 0.000071374 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= -2.26D-05 DEPred=-2.03D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.4853D-01 4.4683D-02 Trust test= 1.11D+00 RLast= 1.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02147 0.02149 0.02150 0.02150 0.02254 Eigenvalues --- 0.02425 0.02473 0.02568 0.02695 0.13509 Eigenvalues --- 0.15844 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21140 0.22000 0.22116 0.30344 0.33457 Eigenvalues --- 0.33720 0.33722 0.33725 0.34325 0.39333 Eigenvalues --- 0.42268 0.46372 0.46488 0.46565 0.47016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.07245039D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10166 -0.10166 Iteration 1 RMS(Cart)= 0.00033096 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.16D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64357 -0.00003 -0.00011 0.00002 -0.00010 2.64348 R2 2.07302 -0.00009 0.00010 -0.00036 -0.00027 2.07275 R3 2.86057 0.00015 -0.00004 0.00049 0.00045 2.86102 R4 2.65562 -0.00010 0.00016 -0.00040 -0.00024 2.65538 R5 2.07259 0.00005 0.00019 0.00004 0.00022 2.07281 R6 2.65562 -0.00010 0.00016 -0.00040 -0.00024 2.65538 R7 2.06292 -0.00007 0.00004 -0.00027 -0.00024 2.06269 R8 2.64357 -0.00003 -0.00011 0.00002 -0.00010 2.64348 R9 2.07259 0.00005 0.00019 0.00004 0.00022 2.07281 R10 2.07302 -0.00009 0.00010 -0.00036 -0.00027 2.07275 R11 2.86057 0.00015 -0.00004 0.00049 0.00045 2.86102 R12 2.30266 -0.00003 -0.00024 0.00017 -0.00007 2.30259 A1 2.02368 0.00015 0.00046 0.00056 0.00102 2.02470 A2 2.09579 -0.00007 -0.00021 -0.00014 -0.00034 2.09545 A3 2.16371 -0.00008 -0.00025 -0.00042 -0.00068 2.16304 A4 2.13169 0.00015 0.00008 0.00063 0.00071 2.13240 A5 2.10183 -0.00016 -0.00060 -0.00047 -0.00107 2.10075 A6 2.04966 0.00001 0.00052 -0.00015 0.00036 2.05003 A7 2.10230 -0.00010 -0.00007 -0.00060 -0.00067 2.10163 A8 2.09044 0.00005 0.00004 0.00030 0.00034 2.09078 A9 2.09044 0.00005 0.00004 0.00030 0.00034 2.09078 A10 2.13169 0.00015 0.00008 0.00063 0.00071 2.13240 A11 2.04966 0.00001 0.00052 -0.00015 0.00036 2.05003 A12 2.10183 -0.00016 -0.00060 -0.00047 -0.00107 2.10075 A13 2.02368 0.00015 0.00046 0.00056 0.00102 2.02470 A14 2.09579 -0.00007 -0.00021 -0.00014 -0.00034 2.09545 A15 2.16371 -0.00008 -0.00025 -0.00042 -0.00068 2.16304 A16 2.00909 -0.00005 0.00032 -0.00038 -0.00006 2.00903 A17 2.13705 0.00002 -0.00016 0.00019 0.00003 2.13708 A18 2.13705 0.00002 -0.00016 0.00019 0.00003 2.13708 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000015 NO RMS Force 0.000071 0.000010 NO Maximum Displacement 0.000916 0.000060 NO RMS Displacement 0.000331 0.000040 NO Predicted change in Energy=-7.011545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.277657 -0.729044 2 6 0 0.000000 -1.219443 0.668613 3 6 0 0.000000 0.000000 1.366788 4 6 0 0.000000 1.219443 0.668613 5 6 0 0.000000 1.277657 -0.729044 6 1 0 0.000000 -2.282607 -1.168546 7 1 0 0.000000 -2.141971 1.261989 8 1 0 0.000000 0.000000 2.458314 9 1 0 0.000000 2.141971 1.261989 10 1 0 0.000000 2.282607 -1.168546 11 1 0 0.000000 0.000000 -2.759774 12 5 0 0.000000 0.000000 -1.541293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398868 0.000000 3 C 2.454571 1.405166 0.000000 4 C 2.861635 2.438887 1.405166 0.000000 5 C 2.555313 2.861635 2.454571 1.398868 0.000000 6 H 1.096853 2.122609 3.411483 3.954682 3.587289 7 H 2.170542 1.096883 2.144533 3.413386 3.957027 8 H 3.433898 2.165658 1.091526 2.165658 3.433898 9 H 3.957027 3.413386 2.144533 1.096883 2.170542 10 H 3.587289 3.954682 3.411483 2.122609 1.096853 11 H 2.399223 3.638802 4.126562 3.638802 2.399223 12 B 1.513987 2.524030 2.908081 2.524030 1.513987 6 7 8 9 10 6 H 0.000000 7 H 2.434601 0.000000 8 H 4.285372 2.453413 0.000000 9 H 5.048207 4.283942 2.453413 0.000000 10 H 4.565214 5.048207 4.285372 2.434601 0.000000 11 H 2.782499 4.556602 5.218088 4.556602 2.782499 12 B 2.312841 3.527950 3.999608 3.527950 2.312841 11 12 11 H 0.000000 12 B 1.218481 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277657 -0.720617 2 6 0 0.000000 1.219443 0.677039 3 6 0 0.000000 0.000000 1.375215 4 6 0 0.000000 -1.219443 0.677039 5 6 0 0.000000 -1.277657 -0.720617 6 1 0 0.000000 2.282607 -1.160120 7 1 0 0.000000 2.141971 1.270415 8 1 0 0.000000 0.000000 2.466741 9 1 0 0.000000 -2.141971 1.270415 10 1 0 0.000000 -2.282607 -1.160120 11 1 0 0.000000 0.000000 -2.751348 12 5 0 0.000000 0.000000 -1.532867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096564 5.3413255 2.7120926 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3726458459 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522973 A.U. after 9 cycles NFock= 9 Conv=0.50D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000063189 0.000059274 2 6 0.000000000 0.000022511 -0.000024618 3 6 0.000000000 0.000000000 0.000007279 4 6 0.000000000 -0.000022511 -0.000024618 5 6 0.000000000 0.000063189 0.000059274 6 1 0.000000000 0.000022419 0.000000947 7 1 0.000000000 -0.000005928 0.000005824 8 1 0.000000000 0.000000000 -0.000018750 9 1 0.000000000 0.000005928 0.000005824 10 1 0.000000000 -0.000022419 0.000000947 11 1 0.000000000 0.000000000 0.000010289 12 5 0.000000000 0.000000000 -0.000081670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081670 RMS 0.000026648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047803 RMS 0.000012618 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.55D-07 DEPred=-7.01D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02147 0.02149 0.02150 0.02150 0.02254 Eigenvalues --- 0.02424 0.02473 0.02568 0.02695 0.13306 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.20939 0.22000 0.22026 0.30268 0.32926 Eigenvalues --- 0.33720 0.33723 0.33725 0.34300 0.37840 Eigenvalues --- 0.42266 0.46372 0.46565 0.46904 0.47210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.51861908D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11308 -0.12349 0.01042 Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.15D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64348 -0.00002 0.00000 -0.00007 -0.00007 2.64341 R2 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R3 2.86102 0.00005 0.00005 0.00009 0.00015 2.86117 R4 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R5 2.07281 0.00001 0.00001 0.00003 0.00004 2.07284 R6 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R7 2.06269 -0.00002 -0.00003 -0.00003 -0.00007 2.06262 R8 2.64348 -0.00002 0.00000 -0.00007 -0.00007 2.64341 R9 2.07281 0.00001 0.00001 0.00003 0.00004 2.07284 R10 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R11 2.86102 0.00005 0.00005 0.00009 0.00015 2.86117 R12 2.30259 -0.00001 0.00002 -0.00003 -0.00002 2.30258 A1 2.02470 0.00001 0.00007 0.00000 0.00007 2.02477 A2 2.09545 0.00000 -0.00002 0.00001 -0.00001 2.09544 A3 2.16304 -0.00001 -0.00005 -0.00001 -0.00007 2.16297 A4 2.13240 0.00001 0.00007 -0.00003 0.00004 2.13244 A5 2.10075 0.00000 -0.00006 0.00003 -0.00003 2.10072 A6 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A7 2.10163 0.00001 -0.00007 0.00007 0.00000 2.10163 A8 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A9 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A10 2.13240 0.00001 0.00007 -0.00003 0.00004 2.13244 A11 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A12 2.10075 0.00000 -0.00006 0.00003 -0.00003 2.10072 A13 2.02470 0.00001 0.00007 0.00000 0.00007 2.02477 A14 2.09545 0.00000 -0.00002 0.00001 -0.00001 2.09544 A15 2.16304 -0.00001 -0.00005 -0.00001 -0.00007 2.16297 A16 2.00903 -0.00002 -0.00004 -0.00003 -0.00007 2.00896 A17 2.13708 0.00001 0.00002 0.00001 0.00003 2.13711 A18 2.13708 0.00001 0.00002 0.00001 0.00003 2.13711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000093 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.372959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.277695 -0.729008 2 6 0 0.000000 -1.219428 0.668612 3 6 0 0.000000 0.000000 1.366780 4 6 0 0.000000 1.219428 0.668612 5 6 0 0.000000 1.277695 -0.729008 6 1 0 0.000000 -2.282597 -1.168527 7 1 0 0.000000 -2.141966 1.262006 8 1 0 0.000000 0.000000 2.458271 9 1 0 0.000000 2.141966 1.262006 10 1 0 0.000000 2.282597 -1.168527 11 1 0 0.000000 0.000000 -2.759814 12 5 0 0.000000 0.000000 -1.541343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454553 1.405148 0.000000 4 C 2.861636 2.438855 1.405148 0.000000 5 C 2.555390 2.861636 2.454553 1.398834 0.000000 6 H 1.096816 2.122595 3.411456 3.954650 3.587319 7 H 2.170507 1.096902 2.144527 3.413369 3.957046 8 H 3.433839 2.165614 1.091491 2.165614 3.433839 9 H 3.957046 3.413369 2.144527 1.096902 2.170507 10 H 3.587319 3.954650 3.411456 2.122595 1.096816 11 H 2.399308 3.638834 4.126594 3.638834 2.399308 12 B 1.514065 2.524065 2.908122 2.524065 1.514065 6 7 8 9 10 6 H 0.000000 7 H 2.434598 0.000000 8 H 4.285314 2.453379 0.000000 9 H 5.048193 4.283932 2.453379 0.000000 10 H 4.565194 5.048193 4.285314 2.434598 0.000000 11 H 2.782525 4.556650 5.218086 4.556650 2.782525 12 B 2.312842 3.528000 3.999614 3.528000 2.312842 11 12 11 H 0.000000 12 B 1.218472 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096484 5.3412528 2.7120720 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725617199 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Boratabenzene\jg2710_borat_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000003421 0.000009264 2 6 0.000000000 -0.000005588 -0.000002597 3 6 0.000000000 0.000000000 -0.000000873 4 6 0.000000000 0.000005588 -0.000002597 5 6 0.000000000 0.000003421 0.000009264 6 1 0.000000000 -0.000000684 -0.000002951 7 1 0.000000000 0.000002877 0.000002089 8 1 0.000000000 0.000000000 0.000003084 9 1 0.000000000 -0.000002877 0.000002089 10 1 0.000000000 0.000000684 -0.000002951 11 1 0.000000000 0.000000000 0.000009625 12 5 0.000000000 0.000000000 -0.000023444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023444 RMS 0.000005183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009625 RMS 0.000002531 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.53D-08 DEPred=-1.37D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.20D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02147 0.02149 0.02150 0.02150 0.02254 Eigenvalues --- 0.02424 0.02473 0.02568 0.02695 0.12950 Eigenvalues --- 0.15770 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21170 0.21656 0.22000 0.31006 0.31864 Eigenvalues --- 0.33720 0.33725 0.33770 0.33961 0.35511 Eigenvalues --- 0.42266 0.46372 0.46565 0.47341 0.47879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12024 -0.12434 0.00338 0.00071 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.32D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 -0.00001 0.00000 0.00000 2.64341 R2 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R3 2.86117 0.00001 0.00002 0.00001 0.00003 2.86119 R4 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R7 2.06262 0.00000 -0.00001 0.00001 0.00001 2.06263 R8 2.64341 0.00000 -0.00001 0.00000 0.00000 2.64341 R9 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R10 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R11 2.86117 0.00001 0.00002 0.00001 0.00003 2.86119 R12 2.30258 -0.00001 0.00000 -0.00003 -0.00003 2.30255 A1 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A2 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A3 2.16297 0.00000 0.00000 -0.00002 -0.00002 2.16295 A4 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A5 2.10072 0.00000 0.00000 0.00002 0.00002 2.10075 A6 2.05002 0.00000 -0.00001 -0.00002 -0.00002 2.05000 A7 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A8 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A9 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A10 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A11 2.05002 0.00000 -0.00001 -0.00002 -0.00002 2.05000 A12 2.10072 0.00000 0.00000 0.00002 0.00002 2.10075 A13 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A14 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A15 2.16297 0.00000 0.00000 -0.00002 -0.00002 2.16295 A16 2.00896 0.00000 -0.00001 -0.00001 -0.00002 2.00895 A17 2.13711 0.00000 0.00001 0.00000 0.00001 2.13712 A18 2.13711 0.00000 0.00001 0.00000 0.00001 2.13712 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-6.966598D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.0107 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0602 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.9292 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.18 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3626 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.4574 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4145 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.7928 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.7928 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.18 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.4574 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.3626 -DE/DX = 0.0 ! ! A13 A(4,5,10) 116.0107 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0602 -DE/DX = 0.0 ! ! A15 A(10,5,12) 123.9292 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.1051 -DE/DX = 0.0 ! ! A17 A(1,12,11) 122.4474 -DE/DX = 0.0 ! ! A18 A(5,12,11) 122.4474 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.277695 -0.729008 2 6 0 0.000000 -1.219428 0.668612 3 6 0 0.000000 0.000000 1.366780 4 6 0 0.000000 1.219428 0.668612 5 6 0 0.000000 1.277695 -0.729008 6 1 0 0.000000 -2.282597 -1.168527 7 1 0 0.000000 -2.141966 1.262006 8 1 0 0.000000 0.000000 2.458271 9 1 0 0.000000 2.141966 1.262006 10 1 0 0.000000 2.282597 -1.168527 11 1 0 0.000000 0.000000 -2.759814 12 5 0 0.000000 0.000000 -1.541343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454553 1.405148 0.000000 4 C 2.861636 2.438855 1.405148 0.000000 5 C 2.555390 2.861636 2.454553 1.398834 0.000000 6 H 1.096816 2.122595 3.411456 3.954650 3.587319 7 H 2.170507 1.096902 2.144527 3.413369 3.957046 8 H 3.433839 2.165614 1.091491 2.165614 3.433839 9 H 3.957046 3.413369 2.144527 1.096902 2.170507 10 H 3.587319 3.954650 3.411456 2.122595 1.096816 11 H 2.399308 3.638834 4.126594 3.638834 2.399308 12 B 1.514065 2.524065 2.908122 2.524065 1.514065 6 7 8 9 10 6 H 0.000000 7 H 2.434598 0.000000 8 H 4.285314 2.453379 0.000000 9 H 5.048193 4.283932 2.453379 0.000000 10 H 4.565194 5.048193 4.285314 2.434598 0.000000 11 H 2.782525 4.556650 5.218086 4.556650 2.782525 12 B 2.312842 3.528000 3.999614 3.528000 2.312842 11 12 11 H 0.000000 12 B 1.218472 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277695 -0.720584 2 6 0 0.000000 1.219428 0.677036 3 6 0 0.000000 0.000000 1.375204 4 6 0 0.000000 -1.219428 0.677036 5 6 0 0.000000 -1.277695 -0.720584 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 2.141966 1.270430 8 1 0 0.000000 0.000000 2.466695 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 -2.282597 -1.160104 11 1 0 0.000000 0.000000 -2.751391 12 5 0 0.000000 0.000000 -1.532919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096484 5.3412528 2.7120720 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62024 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812593 0.574409 -0.037406 -0.031099 -0.011783 0.310662 2 C 0.574409 4.860437 0.528388 -0.039742 -0.031099 -0.043544 3 C -0.037406 0.528388 4.990310 0.528388 -0.037406 0.008781 4 C -0.031099 -0.039742 0.528388 4.860437 0.574409 0.000827 5 C -0.011783 -0.031099 -0.037406 0.574409 4.812593 0.003115 6 H 0.310662 -0.043544 0.008781 0.000827 0.003115 0.840725 7 H -0.052679 0.322495 -0.070278 0.007307 0.000212 -0.016108 8 H 0.006201 -0.054931 0.340043 -0.054931 0.006201 -0.000283 9 H 0.000212 0.007307 -0.070278 0.322495 -0.052679 0.000018 10 H 0.003115 0.000827 0.008781 -0.043544 0.310662 -0.000154 11 H -0.026247 0.001129 0.001589 0.001129 -0.026247 -0.002386 12 B 0.559748 -0.017383 -0.078134 -0.017383 0.559748 -0.060627 7 8 9 10 11 12 1 C -0.052679 0.006201 0.000212 0.003115 -0.026247 0.559748 2 C 0.322495 -0.054931 0.007307 0.000827 0.001129 -0.017383 3 C -0.070278 0.340043 -0.070278 0.008781 0.001589 -0.078134 4 C 0.007307 -0.054931 0.322495 -0.043544 0.001129 -0.017383 5 C 0.000212 0.006201 -0.052679 0.310662 -0.026247 0.559748 6 H -0.016108 -0.000283 0.000018 -0.000154 -0.002386 -0.060627 7 H 0.836427 -0.009969 -0.000271 0.000018 -0.000189 0.009124 8 H -0.009969 0.803718 -0.009969 -0.000283 0.000012 0.000675 9 H -0.000271 -0.009969 0.836427 -0.016108 -0.000189 0.009124 10 H 0.000018 -0.000283 -0.016108 0.840725 -0.002386 -0.060627 11 H -0.000189 0.000012 -0.000189 -0.002386 0.957652 0.320823 12 B 0.009124 0.000675 0.009124 -0.060627 0.320823 3.844686 Mulliken charges: 1 1 C -0.107725 2 C -0.108294 3 C -0.112778 4 C -0.108294 5 C -0.107725 6 H -0.041027 7 H -0.026091 8 H -0.026484 9 H -0.026091 10 H -0.041027 11 H -0.224688 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148752 2 C -0.134385 3 C -0.139262 4 C -0.134385 5 C -0.148752 12 B -0.294463 Electronic spatial extent (au): = 498.8883 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8456 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8547 ZZ= -49.9598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4078 ZZ= -4.6973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3868 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7243 ZZZZ= -431.1266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9373 XXZZ= -73.2481 YYZZ= -124.8738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725617199D+02 E-N=-8.921769060704D+02 KE= 2.169336987099D+02 Symmetry A1 KE= 1.339790774002D+02 Symmetry A2 KE= 2.150425815295D+00 Symmetry B1 KE= 3.751896633312D+00 Symmetry B2 KE= 7.705229886108D+01 1|1| IMPERIAL COLLEGE-CHWS-106|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|JG271 0|19-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ul trafine scf=conver=9||jg2710_borat_opt||-1,1|C,0.,-1.2776947967,-0.729 007741|C,0.,-1.2194276328,0.6686120116|C,0.,0.,1.3667799416|C,0.,1.219 4276328,0.6686120116|C,0.,1.2776947967,-0.729007741|H,0.,-2.2825969135 ,-1.1685271171|H,0.,-2.1419662219,1.2620059085|H,0.,0.,2.4582712738|H, 0.,2.1419662219,1.2620059085|H,0.,2.2825969135,-1.1685271171|H,0.,0.,- 2.75981436|B,0.,0.,-1.5413425494||Version=EM64W-G09RevD.01|State=1-A1| HF=-219.020523|RMSD=8.933e-010|RMSF=5.183e-006|Dipole=0.,0.,1.1195406| Quadrupole=2.4456666,1.046664,-3.4923306,0.,0.,0.|PG=C02V [C2(H1B1C1H1 ),SGV(C4H4)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 7 minutes 48.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:34:15 2013.