Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3524. 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. 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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 13-Oct-2013 ****************************************** %chk=H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation.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; -------------------------- boratabenzene optimisation -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.34868 -2.36842 0. C 0.74401 -1.16067 0. C 0.04636 0.04784 -0.0012 C -1.34847 0.04776 -0.00168 C -2.04607 -1.16045 -0.00068 H -1.89844 -3.32074 0.00045 H 0.59598 -3.32093 0.00132 H 1.84369 -1.16059 0.00063 H 0.59656 0.99998 -0.00126 H -1.89859 1.00004 -0.00263 H -3.14567 -1.16026 -0.00086 B 0.04648 -2.36842 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3948 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(2,12) 1.3947 estimate D2E/DX2 ! ! R7 R(3,4) 1.3948 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.3951 estimate D2E/DX2 ! ! R10 R(4,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,11) 1.0996 estimate D2E/DX2 ! ! R12 R(7,12) 1.0997 estimate D2E/DX2 ! ! A1 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A2 A(5,1,12) 119.9985 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9972 estimate D2E/DX2 ! ! A4 A(3,2,8) 119.993 estimate D2E/DX2 ! ! A5 A(3,2,12) 119.9942 estimate D2E/DX2 ! ! A6 A(8,2,12) 120.0128 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.994 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9811 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0249 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0047 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.984 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(1,12,2) 120.0086 estimate D2E/DX2 ! ! A17 A(1,12,7) 119.9808 estimate D2E/DX2 ! ! A18 A(2,12,7) 120.0106 estimate D2E/DX2 ! ! D1 D(6,1,5,4) -179.9798 estimate D2E/DX2 ! ! D2 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D3 D(12,1,5,4) 0.0149 estimate D2E/DX2 ! ! D4 D(12,1,5,11) 179.9892 estimate D2E/DX2 ! ! D5 D(5,1,12,2) 0.0323 estimate D2E/DX2 ! ! D6 D(5,1,12,7) 179.9532 estimate D2E/DX2 ! ! D7 D(6,1,12,2) -179.9729 estimate D2E/DX2 ! ! D8 D(6,1,12,7) -0.052 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -179.9846 estimate D2E/DX2 ! ! D10 D(8,2,3,9) -0.0151 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 0.0341 estimate D2E/DX2 ! ! D12 D(12,2,3,9) -179.9964 estimate D2E/DX2 ! ! D13 D(3,2,12,1) -0.0568 estimate D2E/DX2 ! ! D14 D(3,2,12,7) -179.9777 estimate D2E/DX2 ! ! D15 D(8,2,12,1) 179.9619 estimate D2E/DX2 ! ! D16 D(8,2,12,7) 0.041 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0131 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,3,4,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,3,4,10) 0.0311 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.0376 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 179.9881 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 179.975 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348684 -2.368421 0.000000 2 6 0 0.744014 -1.160670 0.000000 3 6 0 0.046360 0.047839 -0.001199 4 6 0 -1.348465 0.047761 -0.001678 5 6 0 -2.046066 -1.160445 -0.000682 6 1 0 -1.898443 -3.320738 0.000450 7 1 0 0.595984 -3.320934 0.001315 8 1 0 1.843694 -1.160590 0.000634 9 1 0 0.596560 0.999982 -0.001258 10 1 0 -1.898587 1.000042 -0.002631 11 1 0 -3.145670 -1.160262 -0.000862 12 5 0 0.046476 -2.368421 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416205 0.000000 3 C 2.790065 1.395427 0.000000 4 C 2.416183 2.416356 1.394825 0.000000 5 C 1.394829 2.790080 2.416236 1.395138 0.000000 6 H 1.099610 3.412986 3.889675 3.413102 2.165331 7 H 2.165414 2.165330 3.413316 3.889601 3.412938 8 H 3.413229 1.099680 2.165806 3.413209 3.889760 9 H 3.889745 2.165678 1.099680 2.165606 3.413344 10 H 3.413055 3.413506 2.165528 1.099761 2.165516 11 H 2.165365 3.889684 3.412999 2.165471 1.099604 12 B 1.395160 1.394712 2.416260 2.789946 2.416183 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 2.165553 1.099655 2.165375 3.413024 3.889707 11 12 11 H 0.000000 12 B 3.413128 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207699 0.732168 -0.000011 2 6 0 -1.208506 0.731024 0.000178 3 6 0 -1.207680 -0.664403 -0.000078 4 6 0 0.000760 -1.360973 -0.000180 5 6 0 1.208556 -0.662661 0.000250 6 1 0 2.159610 1.282630 -0.000007 7 1 0 -0.001329 2.528628 0.000184 8 1 0 -2.161249 1.280184 0.000515 9 1 0 -2.159886 -1.214493 0.000310 10 1 0 0.001745 -2.460733 -0.000389 11 1 0 2.161102 -1.212011 0.000367 12 5 0 -0.000993 1.428973 -0.000388 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8140930 5.6864694 2.8747867 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 193.2962198376 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= 9.21D-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) = -218.990472654 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -- -9.97848 -9.97844 -9.97267 -9.92651 -9.92649 Alpha occ. eigenvalues -- -6.41790 -0.60866 -0.51527 -0.46280 -0.36603 Alpha occ. eigenvalues -- -0.32538 -0.29238 -0.20252 -0.20047 -0.19566 Alpha occ. eigenvalues -- -0.17094 -0.13555 -0.08233 -0.07976 -0.03038 Alpha occ. eigenvalues -- 0.00519 Alpha virt. eigenvalues -- 0.21966 0.24657 0.27079 0.31949 0.33856 Alpha virt. eigenvalues -- 0.35378 0.35584 0.39649 0.45098 0.47657 Alpha virt. eigenvalues -- 0.50459 0.51397 0.52190 0.61149 0.62493 Alpha virt. eigenvalues -- 0.66475 0.68062 0.73516 0.76496 0.78899 Alpha virt. eigenvalues -- 0.80343 0.80735 0.81698 0.86495 0.87188 Alpha virt. eigenvalues -- 0.92423 0.93002 0.95036 1.00219 1.00369 Alpha virt. eigenvalues -- 1.02527 1.03064 1.05153 1.09421 1.11591 Alpha virt. eigenvalues -- 1.13049 1.21520 1.28009 1.28644 1.30308 Alpha virt. eigenvalues -- 1.34166 1.41544 1.41772 1.41783 1.49940 Alpha virt. eigenvalues -- 1.57017 1.60054 1.62214 1.62579 1.64696 Alpha virt. eigenvalues -- 1.75693 1.88671 1.93458 2.08614 2.10873 Alpha virt. eigenvalues -- 2.14636 2.15708 2.15773 2.15957 2.21424 Alpha virt. eigenvalues -- 2.21774 2.26120 2.27403 2.44477 2.51898 Alpha virt. eigenvalues -- 2.52599 2.55129 2.56264 2.58504 2.60126 Alpha virt. eigenvalues -- 2.60792 2.60842 2.61888 2.68007 2.69335 Alpha virt. eigenvalues -- 2.69977 2.74888 2.79027 2.79059 2.85946 Alpha virt. eigenvalues -- 2.96847 2.99568 3.04007 3.19394 3.25204 Alpha virt. eigenvalues -- 3.28531 3.40816 3.42373 3.46386 3.55329 Alpha virt. eigenvalues -- 3.70009 3.72906 3.89480 4.19761 4.42323 Alpha virt. eigenvalues -- 4.42821 4.66759 4.70836 5.01068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677958 -0.008238 -0.035823 -0.026857 0.587808 0.313656 2 C -0.008238 4.677780 0.587402 -0.026867 -0.035791 0.004344 3 C -0.035823 0.587402 4.888094 0.513092 -0.039022 0.001084 4 C -0.026857 -0.026867 0.513092 5.033560 0.512844 0.009258 5 C 0.587808 -0.035791 -0.039022 0.512844 4.887839 -0.046703 6 H 0.313656 0.004344 0.001084 0.009258 -0.046703 0.861435 7 H -0.028565 -0.028516 0.001284 0.003302 0.001278 -0.007000 8 H 0.004348 0.313673 -0.046677 0.009253 0.001084 -0.000327 9 H 0.000245 -0.054848 0.320958 -0.075807 0.007523 0.000023 10 H 0.005777 0.005771 -0.055985 0.341889 -0.055954 -0.000264 11 H -0.054886 0.000244 0.007528 -0.075824 0.320952 -0.015314 12 B 0.590789 0.591176 -0.015674 -0.109796 -0.015669 -0.069635 7 8 9 10 11 12 1 C -0.028565 0.004348 0.000245 0.005777 -0.054886 0.590789 2 C -0.028516 0.313673 -0.054848 0.005771 0.000244 0.591176 3 C 0.001284 -0.046677 0.320958 -0.055985 0.007528 -0.015674 4 C 0.003302 0.009253 -0.075807 0.341889 -0.075824 -0.109796 5 C 0.001278 0.001084 0.007523 -0.055954 0.320952 -0.015669 6 H -0.007000 -0.000327 0.000023 -0.000264 -0.015314 -0.069635 7 H 0.960559 -0.007010 -0.000400 0.000030 -0.000400 0.304867 8 H -0.007010 0.861474 -0.015292 -0.000264 0.000023 -0.069681 9 H -0.000400 -0.015292 0.846949 -0.009850 -0.000212 0.012254 10 H 0.000030 -0.000264 -0.009850 0.807372 -0.009850 0.001024 11 H -0.000400 0.000023 -0.000212 -0.009850 0.847059 0.012260 12 B 0.304867 -0.069681 0.012254 0.001024 0.012260 3.961833 Mulliken charges: 1 1 C -0.026212 2 C -0.026131 3 C -0.126261 4 C -0.108048 5 C -0.126190 6 H -0.050557 7 H -0.199428 8 H -0.050606 9 H -0.031543 10 H -0.029696 11 H -0.031580 12 B -0.193747 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076770 2 C -0.076737 3 C -0.157804 4 C -0.137744 5 C -0.157770 12 B -0.393175 Electronic spatial extent (au): = 475.7429 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0026 Y= -2.5873 Z= 0.0002 Tot= 2.5873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5118 YY= -48.7412 ZZ= -41.3525 XY= 0.0044 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0234 YY= -4.2060 ZZ= 3.1827 XY= 0.0044 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -22.0124 ZZZ= 0.0013 XYY= 0.0137 XXY= -3.4189 XXZ= 0.0018 XZZ= 0.0033 YZZ= -1.7063 YYZ= 0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5506 YYYY= -394.6302 ZZZZ= -45.8845 XXXY= 0.0131 XXXZ= -0.0021 YYYX= 0.0280 YYYZ= 0.0065 ZZZX= -0.0004 ZZZY= 0.0015 XXYY= -117.3942 XXZZ= -67.1744 YYZZ= -68.6453 XXYZ= 0.0004 YYXZ= -0.0008 ZZXY= 0.0035 N-N= 1.932962198376D+02 E-N=-9.027822754113D+02 KE= 2.176217371142D+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 -0.083726434 -0.004777611 -0.000023996 2 6 0.046041034 0.070740593 -0.000053566 3 6 0.013891731 0.005042612 0.000034999 4 6 -0.009420192 0.016080106 0.000006613 5 6 -0.011392007 -0.009024248 -0.000050971 6 1 -0.007594276 0.005163007 0.000006867 7 1 0.034584100 -0.059913712 0.000038526 8 1 -0.000720495 0.009158740 -0.000005335 9 1 -0.004474619 0.000473024 -0.000019497 10 1 0.002311165 -0.003962068 0.000014035 11 1 0.001773185 0.004072627 0.000002233 12 5 0.018726809 -0.033053070 0.000050091 ------------------------------------------------------------------- Cartesian Forces: Max 0.083726434 RMS 0.024376989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093316706 RMS 0.021363227 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02577 0.02685 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=-5.34033351D-02 EMin= 2.15265891D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06524956 RMS(Int)= 0.00115883 Iteration 2 RMS(Cart)= 0.00150535 RMS(Int)= 0.00022332 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00022332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.00751 0.00000 0.01253 0.01252 2.64836 R2 2.07796 -0.00067 0.00000 -0.00149 -0.00149 2.07647 R3 2.63647 0.09296 0.00000 0.16129 0.16162 2.79809 R4 2.63697 0.00713 0.00000 0.01192 0.01191 2.64889 R5 2.07809 -0.00072 0.00000 -0.00159 -0.00159 2.07650 R6 2.63562 0.09332 0.00000 0.16164 0.16198 2.79760 R7 2.63584 0.01509 0.00000 0.01921 0.01887 2.65471 R8 2.07809 -0.00183 0.00000 -0.00405 -0.00405 2.07404 R9 2.63643 0.01496 0.00000 0.01903 0.01868 2.65511 R10 2.07825 -0.00459 0.00000 -0.01016 -0.01016 2.06809 R11 2.07795 -0.00177 0.00000 -0.00392 -0.00392 2.07403 R12 2.07805 0.06918 0.00000 0.15319 0.15319 2.23124 A1 2.09447 -0.00754 0.00000 -0.03807 -0.03824 2.05623 A2 2.09437 -0.00395 0.00000 -0.00100 -0.00066 2.09371 A3 2.09435 0.01149 0.00000 0.03907 0.03890 2.13324 A4 2.09427 -0.00756 0.00000 -0.03810 -0.03827 2.05600 A5 2.09429 -0.00392 0.00000 -0.00094 -0.00060 2.09369 A6 2.09462 0.01148 0.00000 0.03904 0.03887 2.13349 A7 2.09429 0.00954 0.00000 0.01870 0.01834 2.11263 A8 2.09407 -0.00050 0.00000 0.00796 0.00814 2.10221 A9 2.09483 -0.00904 0.00000 -0.02666 -0.02649 2.06834 A10 2.09448 0.01335 0.00000 0.01927 0.01858 2.11306 A11 2.09459 -0.00669 0.00000 -0.00972 -0.00937 2.08522 A12 2.09411 -0.00665 0.00000 -0.00956 -0.00921 2.08491 A13 2.09440 0.00950 0.00000 0.01860 0.01825 2.11265 A14 2.09453 -0.00052 0.00000 0.00785 0.00803 2.10256 A15 2.09426 -0.00898 0.00000 -0.02645 -0.02628 2.06798 A16 2.09455 -0.02452 0.00000 -0.05464 -0.05391 2.04063 A17 2.09406 0.01228 0.00000 0.02739 0.02703 2.12109 A18 2.09458 0.01224 0.00000 0.02725 0.02688 2.12146 D1 -3.14124 -0.00002 0.00000 -0.00014 -0.00014 -3.14138 D2 -0.00010 0.00000 0.00000 0.00003 0.00004 -0.00006 D3 0.00026 -0.00002 0.00000 -0.00011 -0.00010 0.00016 D4 3.14140 0.00000 0.00000 0.00006 0.00007 3.14147 D5 0.00056 -0.00002 0.00000 -0.00019 -0.00019 0.00037 D6 3.14078 0.00002 0.00000 0.00023 0.00023 3.14101 D7 -3.14112 -0.00002 0.00000 -0.00017 -0.00016 -3.14128 D8 -0.00091 0.00002 0.00000 0.00026 0.00026 -0.00065 D9 -3.14132 0.00000 0.00000 -0.00005 -0.00006 -3.14138 D10 -0.00026 0.00001 0.00000 0.00007 0.00007 -0.00019 D11 0.00060 -0.00001 0.00000 -0.00018 -0.00018 0.00041 D12 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D13 -0.00099 0.00004 0.00000 0.00035 0.00034 -0.00065 D14 -3.14120 -0.00001 0.00000 -0.00008 -0.00008 -3.14128 D15 3.14093 0.00003 0.00000 0.00023 0.00022 3.14115 D16 0.00072 -0.00002 0.00000 -0.00020 -0.00020 0.00051 D17 0.00023 -0.00001 0.00000 -0.00009 -0.00009 0.00014 D18 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14158 D19 -3.14083 -0.00002 0.00000 -0.00022 -0.00022 -3.14105 D20 0.00054 -0.00001 0.00000 -0.00013 -0.00013 0.00041 D21 -0.00066 0.00001 0.00000 0.00022 0.00023 -0.00043 D22 3.14138 0.00000 0.00000 0.00004 0.00005 3.14143 D23 3.14116 0.00001 0.00000 0.00013 0.00013 3.14129 D24 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 Item Value Threshold Converged? Maximum Force 0.093317 0.000450 NO RMS Force 0.021363 0.000300 NO Maximum Displacement 0.255495 0.001800 NO RMS Displacement 0.064913 0.001200 NO Predicted change in Energy=-2.859299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396197 -2.393592 0.000011 2 6 0 0.789504 -1.131978 -0.000032 3 6 0 0.055484 0.062201 -0.001161 4 6 0 -1.349265 0.049144 -0.001612 5 6 0 -2.063143 -1.161011 -0.000779 6 1 0 -2.006970 -3.307026 0.000433 7 1 0 0.674072 -3.456136 0.001426 8 1 0 1.885953 -1.059586 0.000481 9 1 0 0.570320 1.031495 -0.001326 10 1 0 -1.896573 0.996841 -0.002509 11 1 0 -3.159967 -1.121747 -0.001020 12 5 0 0.083953 -2.433462 0.000177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.523679 0.000000 3 C 2.852771 1.401731 0.000000 4 C 2.443187 2.443232 1.404810 0.000000 5 C 1.401454 2.852794 2.446391 1.405026 0.000000 6 H 1.098820 3.542753 3.950369 3.420008 2.146751 7 H 2.327019 2.327023 3.572304 4.047331 3.572107 8 H 3.542892 1.098837 2.146864 3.419930 3.950398 9 H 3.949483 2.174548 1.097536 2.156344 3.426691 10 H 3.427159 3.427373 2.164274 1.094384 2.164272 11 H 2.174506 3.949484 3.426494 2.156300 1.097527 12 B 1.480687 1.480426 2.495825 2.866609 2.495827 6 7 8 9 10 6 H 0.000000 7 H 2.685185 0.000000 8 H 4.495090 2.685537 0.000000 9 H 5.046305 4.488831 2.470529 0.000000 10 H 4.305284 5.141716 4.305393 2.467137 0.000000 11 H 2.470800 4.488790 5.046303 4.307145 2.466695 12 B 2.266070 1.180722 2.265996 3.498925 3.960994 11 12 11 H 0.000000 12 B 3.499088 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261742 0.725013 -0.000001 2 6 0 -1.261937 0.724735 0.000120 3 6 0 -1.223048 -0.676456 -0.000059 4 6 0 0.000177 -1.367262 -0.000121 5 6 0 1.223343 -0.675915 0.000163 6 1 0 2.247300 1.210895 0.000028 7 1 0 -0.000309 2.680069 0.000170 8 1 0 -2.247790 1.210056 0.000368 9 1 0 -2.153432 -1.258670 0.000231 10 1 0 0.000544 -2.461646 -0.000275 11 1 0 2.153713 -1.258132 0.000257 12 5 0 -0.000336 1.499347 -0.000279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6008446 5.3962915 2.7483329 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 189.4215529404 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: "H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000216 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) = -219.018055823 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 -0.019335152 0.000863718 -0.000017246 2 6 0.008910412 0.017415961 -0.000037293 3 6 0.003113391 -0.003779349 0.000027500 4 6 -0.003402344 0.005713451 0.000007422 5 6 0.001699211 -0.004340833 -0.000033196 6 1 -0.002442835 0.002906512 0.000003813 7 1 0.009026046 -0.015620880 -0.000006794 8 1 -0.001306580 0.003555911 -0.000003921 9 1 -0.001716247 0.000006089 -0.000013294 10 1 0.000684084 -0.001159546 0.000008500 11 1 0.000842841 0.001460011 0.000001546 12 5 0.003927173 -0.007021044 0.000062963 ------------------------------------------------------------------- Cartesian Forces: Max 0.019335152 RMS 0.005948402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021034722 RMS 0.005117115 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= -2.76D-02 DEPred=-2.86D-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 --- 0.02153 0.02155 0.02155 0.02156 0.02258 Eigenvalues --- 0.02409 0.02457 0.02567 0.02685 0.15927 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21776 0.22000 0.22030 0.33432 0.33709 Eigenvalues --- 0.33718 0.33721 0.33726 0.33851 0.41514 Eigenvalues --- 0.42271 0.46113 0.46456 0.46467 0.48317 RFO step: Lambda=-6.97560932D-04 EMin= 2.15258130D-02 Quartic linear search produced a step of 0.41961. Iteration 1 RMS(Cart)= 0.03339794 RMS(Int)= 0.00055866 Iteration 2 RMS(Cart)= 0.00067467 RMS(Int)= 0.00014874 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64836 -0.00113 0.00525 -0.00903 -0.00378 2.64458 R2 2.07647 -0.00106 -0.00063 -0.00380 -0.00442 2.07205 R3 2.79809 0.02092 0.06782 -0.00499 0.06305 2.86114 R4 2.64889 -0.00128 0.00500 -0.00922 -0.00423 2.64466 R5 2.07650 -0.00107 -0.00067 -0.00380 -0.00447 2.07203 R6 2.79760 0.02103 0.06797 -0.00490 0.06328 2.86088 R7 2.65471 0.00109 0.00792 -0.00836 -0.00066 2.65404 R8 2.07404 -0.00080 -0.00170 -0.00160 -0.00330 2.07074 R9 2.65511 0.00099 0.00784 -0.00856 -0.00094 2.65417 R10 2.06809 -0.00135 -0.00426 -0.00124 -0.00551 2.06258 R11 2.07403 -0.00079 -0.00165 -0.00161 -0.00326 2.07077 R12 2.23124 0.01804 0.06428 0.00925 0.07353 2.30478 A1 2.05623 -0.00356 -0.01605 -0.02058 -0.03674 2.01949 A2 2.09371 -0.00045 -0.00028 0.00414 0.00409 2.09780 A3 2.13324 0.00401 0.01632 0.01644 0.03265 2.16590 A4 2.05600 -0.00355 -0.01606 -0.02047 -0.03664 2.01936 A5 2.09369 -0.00045 -0.00025 0.00414 0.00411 2.09781 A6 2.13349 0.00400 0.01631 0.01633 0.03253 2.16602 A7 2.11263 0.00391 0.00770 0.01081 0.01827 2.13091 A8 2.10221 -0.00038 0.00342 0.00180 0.00534 2.10755 A9 2.06834 -0.00353 -0.01111 -0.01262 -0.02361 2.04473 A10 2.11306 0.00060 0.00780 -0.01738 -0.01005 2.10301 A11 2.08522 -0.00031 -0.00393 0.00861 0.00491 2.09013 A12 2.08491 -0.00028 -0.00386 0.00877 0.00514 2.09005 A13 2.11265 0.00390 0.00766 0.01079 0.01821 2.13086 A14 2.10256 -0.00040 0.00337 0.00161 0.00509 2.10765 A15 2.06798 -0.00349 -0.01103 -0.01240 -0.02331 2.04467 A16 2.04063 -0.00750 -0.02262 -0.01251 -0.03464 2.00599 A17 2.12109 0.00376 0.01134 0.00633 0.01743 2.13852 A18 2.12146 0.00374 0.01128 0.00618 0.01722 2.13868 D1 -3.14138 -0.00001 -0.00006 -0.00043 -0.00049 3.14132 D2 -0.00006 0.00000 0.00002 0.00018 0.00020 0.00015 D3 0.00016 -0.00001 -0.00004 -0.00036 -0.00040 -0.00024 D4 3.14147 0.00000 0.00003 0.00025 0.00029 -3.14142 D5 0.00037 -0.00001 -0.00008 -0.00057 -0.00065 -0.00028 D6 3.14101 0.00001 0.00010 0.00077 0.00086 -3.14132 D7 -3.14128 -0.00001 -0.00007 -0.00050 -0.00056 3.14135 D8 -0.00065 0.00002 0.00011 0.00084 0.00095 0.00031 D9 -3.14138 0.00000 -0.00002 -0.00030 -0.00034 3.14146 D10 -0.00019 0.00000 0.00003 0.00025 0.00027 0.00008 D11 0.00041 -0.00001 -0.00008 -0.00065 -0.00074 -0.00033 D12 -3.14159 0.00000 -0.00003 -0.00010 -0.00012 3.14147 D13 -0.00065 0.00002 0.00014 0.00107 0.00121 0.00056 D14 -3.14128 -0.00001 -0.00003 -0.00027 -0.00030 -3.14159 D15 3.14115 0.00001 0.00009 0.00071 0.00079 -3.14125 D16 0.00051 -0.00001 -0.00008 -0.00063 -0.00073 -0.00021 D17 0.00014 0.00000 -0.00004 -0.00032 -0.00036 -0.00022 D18 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14155 D19 -3.14105 -0.00001 -0.00009 -0.00086 -0.00096 3.14117 D20 0.00041 -0.00001 -0.00005 -0.00052 -0.00057 -0.00015 D21 -0.00043 0.00001 0.00009 0.00084 0.00095 0.00052 D22 3.14143 0.00000 0.00002 0.00024 0.00027 -3.14148 D23 3.14129 0.00001 0.00005 0.00050 0.00056 -3.14134 D24 -0.00004 0.00000 -0.00002 -0.00010 -0.00012 -0.00015 Item Value Threshold Converged? Maximum Force 0.021035 0.000450 NO RMS Force 0.005117 0.000300 NO Maximum Displacement 0.129651 0.001800 NO RMS Displacement 0.033303 0.001200 NO Predicted change in Energy=-1.774676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408474 -2.401470 0.000049 2 6 0 0.802434 -1.125209 -0.000140 3 6 0 0.053892 0.057274 -0.000972 4 6 0 -1.350554 0.051321 -0.001330 5 6 0 -2.058133 -1.161951 -0.001125 6 1 0 -2.062709 -3.281381 0.000368 7 1 0 0.713785 -3.524745 0.001582 8 1 0 1.891563 -0.998533 -0.000054 9 1 0 0.549864 1.034396 -0.001565 10 1 0 -1.896264 0.996576 -0.002022 11 1 0 -3.152331 -1.102698 -0.001534 12 5 0 0.104096 -2.468436 0.000834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.552834 0.000000 3 C 2.860759 1.399493 0.000000 4 C 2.453476 2.453484 1.404459 0.000000 5 C 1.399452 2.860803 2.438680 1.404527 0.000000 6 H 1.096479 3.585823 3.953052 3.407943 2.119435 7 H 2.401194 2.401173 3.642296 4.129134 3.642297 8 H 3.585873 1.096471 2.119378 3.407862 3.953076 9 H 3.954778 2.174324 1.095790 2.139632 3.409632 10 H 3.432879 3.432921 2.164578 1.091470 2.164588 11 H 2.174362 3.954830 3.409605 2.139664 1.095802 12 B 1.514052 1.513914 2.526209 2.909500 2.526290 6 7 8 9 10 6 H 0.000000 7 H 2.787140 0.000000 8 H 4.565925 2.787277 0.000000 9 H 5.044945 4.562087 2.435766 0.000000 10 H 4.281195 5.220604 4.281133 2.446420 0.000000 11 H 2.435968 4.562146 5.044970 4.274742 2.446356 12 B 2.314287 1.219635 2.314229 3.531083 4.000969 11 12 11 H 0.000000 12 B 3.531227 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276225 0.721239 -0.000008 2 6 0 -1.276609 0.720568 -0.000136 3 6 0 -1.219127 -0.677744 0.000036 4 6 0 0.000368 -1.374406 0.000150 5 6 0 1.219552 -0.677064 -0.000175 6 1 0 2.282620 1.156483 -0.000026 7 1 0 -0.000746 2.754728 0.000093 8 1 0 -2.283305 1.155092 -0.000339 9 1 0 -2.137013 -1.276277 -0.000105 10 1 0 0.000702 -2.465876 0.000243 11 1 0 2.137729 -1.275173 -0.000176 12 5 0 -0.000488 1.535094 0.000222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5041877 5.3480205 2.7124903 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 188.3926254572 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: "H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000058 Ang= 0.01 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) = -219.020508497 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.001200582 0.000209344 0.000003481 2 6 0.000435213 0.001212276 0.000024151 3 6 -0.000748621 -0.001032980 -0.000010310 4 6 -0.000252810 0.000374445 -0.000024135 5 6 0.001277779 0.000172047 0.000044103 6 1 0.000181477 -0.000537256 -0.000003247 7 1 -0.000283648 0.000498596 0.000010725 8 1 0.000381270 -0.000435168 0.000002552 9 1 0.001031227 0.000194463 0.000006467 10 1 -0.000050006 0.000093100 -0.000003403 11 1 -0.000677089 -0.000803188 -0.000005771 12 5 -0.000094208 0.000054319 -0.000044613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277779 RMS 0.000523258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964214 RMS 0.000392290 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= -2.45D-03 DEPred=-1.77D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4644D-01 Trust test= 1.38D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02254 Eigenvalues --- 0.02421 0.02469 0.02561 0.02685 0.15397 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16125 Eigenvalues --- 0.21447 0.22000 0.22055 0.30282 0.33709 Eigenvalues --- 0.33720 0.33721 0.33735 0.33790 0.39367 Eigenvalues --- 0.42259 0.45166 0.46455 0.46467 0.47009 RFO step: Lambda=-3.22515245D-05 EMin= 2.15252510D-02 Quartic linear search produced a step of -0.03712. Iteration 1 RMS(Cart)= 0.00288237 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 -0.00054 0.00014 -0.00124 -0.00110 2.64348 R2 2.07205 0.00032 0.00016 0.00079 0.00095 2.07300 R3 2.86114 0.00000 -0.00234 0.00189 -0.00046 2.86069 R4 2.64466 -0.00055 0.00016 -0.00127 -0.00112 2.64354 R5 2.07203 0.00033 0.00017 0.00080 0.00097 2.07300 R6 2.86088 0.00006 -0.00235 0.00202 -0.00033 2.86055 R7 2.65404 0.00071 0.00002 0.00153 0.00156 2.65560 R8 2.07074 0.00064 0.00012 0.00173 0.00185 2.07260 R9 2.65417 0.00068 0.00003 0.00146 0.00149 2.65567 R10 2.06258 0.00011 0.00020 0.00014 0.00034 2.06292 R11 2.07077 0.00063 0.00012 0.00171 0.00183 2.07260 R12 2.30478 -0.00057 -0.00273 0.00056 -0.00217 2.30261 A1 2.01949 0.00069 0.00136 0.00291 0.00427 2.02376 A2 2.09780 -0.00041 -0.00015 -0.00183 -0.00199 2.09581 A3 2.16590 -0.00028 -0.00121 -0.00107 -0.00228 2.16361 A4 2.01936 0.00070 0.00136 0.00298 0.00434 2.02369 A5 2.09781 -0.00041 -0.00015 -0.00184 -0.00200 2.09581 A6 2.16602 -0.00029 -0.00121 -0.00113 -0.00234 2.16368 A7 2.13091 0.00018 -0.00068 0.00150 0.00083 2.13173 A8 2.10755 -0.00095 -0.00020 -0.00556 -0.00576 2.10179 A9 2.04473 0.00077 0.00088 0.00406 0.00493 2.04966 A10 2.10301 -0.00026 0.00037 -0.00113 -0.00075 2.10226 A11 2.09013 0.00013 -0.00018 0.00054 0.00035 2.09048 A12 2.09005 0.00013 -0.00019 0.00059 0.00039 2.09044 A13 2.13086 0.00019 -0.00068 0.00153 0.00085 2.13171 A14 2.10765 -0.00096 -0.00019 -0.00562 -0.00581 2.10184 A15 2.04467 0.00077 0.00087 0.00410 0.00496 2.04963 A16 2.00599 0.00070 0.00129 0.00178 0.00305 2.00904 A17 2.13852 -0.00035 -0.00065 -0.00086 -0.00150 2.13701 A18 2.13868 -0.00036 -0.00064 -0.00092 -0.00155 2.13713 D1 3.14132 0.00001 0.00002 0.00036 0.00038 -3.14148 D2 0.00015 0.00000 -0.00001 -0.00018 -0.00018 -0.00004 D3 -0.00024 0.00001 0.00001 0.00033 0.00034 0.00010 D4 -3.14142 -0.00001 -0.00001 -0.00021 -0.00022 3.14154 D5 -0.00028 0.00001 0.00002 0.00027 0.00029 0.00001 D6 -3.14132 -0.00001 -0.00003 -0.00028 -0.00031 3.14156 D7 3.14135 0.00001 0.00002 0.00023 0.00025 3.14159 D8 0.00031 -0.00001 -0.00004 -0.00032 -0.00035 -0.00005 D9 3.14146 0.00000 0.00001 0.00010 0.00011 3.14157 D10 0.00008 0.00000 -0.00001 -0.00008 -0.00009 -0.00001 D11 -0.00033 0.00001 0.00003 0.00033 0.00036 0.00003 D12 3.14147 0.00000 0.00000 0.00016 0.00016 -3.14155 D13 0.00056 -0.00002 -0.00004 -0.00058 -0.00063 -0.00007 D14 -3.14159 0.00000 0.00001 -0.00004 -0.00003 3.14156 D15 -3.14125 -0.00001 -0.00003 -0.00033 -0.00036 3.14157 D16 -0.00021 0.00001 0.00003 0.00021 0.00024 0.00003 D17 -0.00022 0.00001 0.00001 0.00029 0.00030 0.00008 D18 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D19 3.14117 0.00001 0.00004 0.00046 0.00049 -3.14152 D20 -0.00015 0.00000 0.00002 0.00015 0.00017 0.00002 D21 0.00052 -0.00001 -0.00004 -0.00063 -0.00066 -0.00015 D22 -3.14148 0.00000 -0.00001 -0.00011 -0.00012 3.14159 D23 -3.14134 -0.00001 -0.00002 -0.00032 -0.00035 3.14150 D24 -0.00015 0.00000 0.00000 0.00020 0.00020 0.00005 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.010874 0.001800 NO RMS Displacement 0.002883 0.001200 NO Predicted change in Energy=-1.922189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409943 -2.401042 0.000060 2 6 0 0.802803 -1.123698 -0.000028 3 6 0 0.054030 0.057938 -0.001037 4 6 0 -1.351241 0.052491 -0.001509 5 6 0 -2.058752 -1.161736 -0.000876 6 1 0 -2.061125 -3.283840 0.000383 7 1 0 0.711621 -3.521002 0.001403 8 1 0 1.892924 -1.001185 0.000245 9 1 0 0.555619 1.033292 -0.001498 10 1 0 -1.897033 0.997907 -0.002323 11 1 0 -3.154219 -1.108286 -0.001283 12 5 0 0.102487 -2.465697 0.000552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554967 0.000000 3 C 2.861783 1.398902 0.000000 4 C 2.454236 2.454248 1.405282 0.000000 5 C 1.398869 2.861808 2.439560 1.405318 0.000000 6 H 1.096982 3.587241 3.954917 3.411018 2.122106 7 H 2.399031 2.399037 3.638852 4.126168 3.638833 8 H 3.587273 1.096983 2.122092 3.410988 3.954936 9 H 3.957030 2.171108 1.096771 2.144315 3.413661 10 H 3.433673 3.433705 2.165685 1.091650 2.165689 11 H 2.171110 3.957053 3.413641 2.144326 1.096771 12 B 1.513812 1.513739 2.524101 2.907680 2.524137 6 7 8 9 10 6 H 0.000000 7 H 2.782871 0.000000 8 H 4.565634 2.782976 0.000000 9 H 5.048265 4.556966 2.434643 0.000000 10 H 4.284890 5.217818 4.284874 2.452907 0.000000 11 H 2.434726 4.556965 5.048280 4.283603 2.452869 12 B 2.313131 1.218488 2.313106 3.528209 3.999330 11 12 11 H 0.000000 12 B 3.528272 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277396 0.720806 -0.000005 2 6 0 -1.277571 0.720511 0.000025 3 6 0 -1.219683 -0.677193 0.000001 4 6 0 0.000166 -1.374894 -0.000033 5 6 0 1.219877 -0.676879 0.000050 6 1 0 2.282657 1.159920 -0.000037 7 1 0 -0.000315 2.751274 -0.000038 8 1 0 -2.282977 1.159292 0.000034 9 1 0 -2.141642 -1.271245 0.000002 10 1 0 0.000323 -2.466544 -0.000076 11 1 0 2.141961 -1.270737 0.000021 12 5 0 -0.000224 1.532786 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104321 5.3407867 2.7121417 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 188.3730183303 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: "H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= -0.01 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) = -219.020529837 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000431520 -0.000053630 0.000002095 2 6 0.000269654 0.000388844 -0.000002867 3 6 -0.000337169 -0.000251323 -0.000001859 4 6 -0.000094601 0.000133191 0.000008159 5 6 0.000389587 0.000193234 -0.000014335 6 1 0.000132293 0.000008687 0.000002004 7 1 -0.000005270 0.000015222 -0.000001098 8 1 -0.000073454 -0.000115073 0.000000727 9 1 0.000096402 0.000011833 -0.000000808 10 1 0.000038184 -0.000062447 0.000001782 11 1 -0.000058848 -0.000080675 0.000001956 12 5 0.000074742 -0.000187865 0.000004244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431520 RMS 0.000158823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159347 RMS 0.000068986 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= -2.13D-05 DEPred=-1.92D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3596D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02254 Eigenvalues --- 0.02420 0.02468 0.02562 0.02685 0.13535 Eigenvalues --- 0.15813 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21097 0.22000 0.22105 0.30335 0.33451 Eigenvalues --- 0.33713 0.33722 0.33722 0.34341 0.39348 Eigenvalues --- 0.42265 0.46420 0.46462 0.46581 0.47054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.70568738D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10230 -0.10230 Iteration 1 RMS(Cart)= 0.00032726 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64348 -0.00002 -0.00011 0.00004 -0.00007 2.64341 R2 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R3 2.86069 0.00012 -0.00005 0.00042 0.00037 2.86106 R4 2.64354 -0.00003 -0.00011 0.00001 -0.00010 2.64344 R5 2.07300 -0.00009 0.00010 -0.00036 -0.00026 2.07274 R6 2.86055 0.00015 -0.00003 0.00048 0.00045 2.86100 R7 2.65560 -0.00009 0.00016 -0.00037 -0.00021 2.65539 R8 2.07260 0.00005 0.00019 0.00003 0.00022 2.07282 R9 2.65567 -0.00011 0.00015 -0.00040 -0.00025 2.65542 R10 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R11 2.07260 0.00005 0.00019 0.00004 0.00022 2.07282 R12 2.30261 -0.00002 -0.00022 0.00019 -0.00003 2.30258 A1 2.02376 0.00014 0.00044 0.00052 0.00095 2.02472 A2 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A3 2.16361 -0.00007 -0.00023 -0.00038 -0.00061 2.16300 A4 2.02369 0.00015 0.00044 0.00055 0.00099 2.02468 A5 2.09581 -0.00007 -0.00020 -0.00014 -0.00034 2.09547 A6 2.16368 -0.00007 -0.00024 -0.00041 -0.00065 2.16303 A7 2.13173 0.00014 0.00008 0.00061 0.00070 2.13243 A8 2.10179 -0.00015 -0.00059 -0.00046 -0.00105 2.10074 A9 2.04966 0.00001 0.00050 -0.00015 0.00035 2.05002 A10 2.10226 -0.00011 -0.00008 -0.00060 -0.00068 2.10159 A11 2.09048 0.00005 0.00004 0.00029 0.00032 2.09081 A12 2.09044 0.00006 0.00004 0.00031 0.00035 2.09079 A13 2.13171 0.00015 0.00009 0.00062 0.00071 2.13242 A14 2.10184 -0.00016 -0.00059 -0.00048 -0.00108 2.10076 A15 2.04963 0.00001 0.00051 -0.00014 0.00037 2.05000 A16 2.00904 -0.00004 0.00031 -0.00036 -0.00004 2.00900 A17 2.13701 0.00002 -0.00015 0.00020 0.00005 2.13706 A18 2.13713 0.00002 -0.00016 0.00016 0.00000 2.13712 D1 -3.14148 0.00000 0.00004 -0.00019 -0.00015 3.14155 D2 -0.00004 0.00000 -0.00002 0.00007 0.00005 0.00001 D3 0.00010 0.00000 0.00003 -0.00017 -0.00014 -0.00004 D4 3.14154 0.00000 -0.00002 0.00009 0.00006 -3.14158 D5 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 D6 3.14156 0.00000 -0.00003 0.00006 0.00003 3.14159 D7 3.14159 0.00000 0.00003 -0.00001 0.00001 -3.14158 D8 -0.00005 0.00000 -0.00004 0.00008 0.00005 0.00000 D9 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14157 D10 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D11 0.00003 0.00000 0.00004 -0.00006 -0.00002 0.00001 D12 -3.14155 0.00000 0.00002 -0.00007 -0.00005 3.14158 D13 -0.00007 0.00000 -0.00006 0.00014 0.00008 0.00000 D14 3.14156 0.00000 0.00000 0.00005 0.00004 -3.14158 D15 3.14157 0.00000 -0.00004 0.00005 0.00001 3.14158 D16 0.00003 0.00000 0.00002 -0.00005 -0.00002 0.00000 D17 0.00008 0.00000 0.00003 -0.00015 -0.00012 -0.00004 D18 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D19 -3.14152 0.00000 0.00005 -0.00014 -0.00009 3.14158 D20 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 D21 -0.00015 0.00000 -0.00007 0.00027 0.00020 0.00005 D22 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D23 3.14150 0.00000 -0.00004 0.00017 0.00013 -3.14155 D24 0.00005 0.00000 0.00002 -0.00008 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-6.623286D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,6) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.5138 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,8) 1.097 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.5137 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4053 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0968 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.4053 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0916 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(7,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(5,1,6) 115.9531 -DE/DX = 0.0001 ! ! A2 A(5,1,12) 120.0811 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 123.9659 -DE/DX = -0.0001 ! ! A4 A(3,2,8) 115.9491 -DE/DX = 0.0001 ! ! A5 A(3,2,12) 120.081 -DE/DX = -0.0001 ! ! A6 A(8,2,12) 123.9699 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 122.1393 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 120.4235 -DE/DX = -0.0002 ! ! A9 A(4,3,9) 117.4371 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4507 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 119.7759 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 119.7733 -DE/DX = 0.0001 ! ! A13 A(1,5,4) 122.1381 -DE/DX = 0.0001 ! ! A14 A(1,5,11) 120.4265 -DE/DX = -0.0002 ! ! A15 A(4,5,11) 117.4353 -DE/DX = 0.0 ! ! A16 A(1,12,2) 115.1097 -DE/DX = 0.0 ! ! A17 A(1,12,7) 122.4419 -DE/DX = 0.0 ! ! A18 A(2,12,7) 122.4483 -DE/DX = 0.0 ! ! D1 D(6,1,5,4) 180.0062 -DE/DX = 0.0 ! ! D2 D(6,1,5,11) -0.0022 -DE/DX = 0.0 ! ! D3 D(12,1,5,4) 0.0057 -DE/DX = 0.0 ! ! D4 D(12,1,5,11) -180.0028 -DE/DX = 0.0 ! ! D5 D(5,1,12,2) 0.0005 -DE/DX = 0.0 ! ! D6 D(5,1,12,7) 179.998 -DE/DX = 0.0 ! ! D7 D(6,1,12,2) -180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,7) -0.0026 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -180.001 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0006 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 0.0018 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 180.0022 -DE/DX = 0.0 ! ! D13 D(3,2,12,1) -0.0042 -DE/DX = 0.0 ! ! D14 D(3,2,12,7) -180.0016 -DE/DX = 0.0 ! ! D15 D(8,2,12,1) 179.9989 -DE/DX = 0.0 ! ! D16 D(8,2,12,7) 0.0015 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0045 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 180.0015 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 180.0041 -DE/DX = 0.0 ! ! D20 D(9,3,4,10) 0.0011 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.0084 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -180.0002 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) -180.0054 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409943 -2.401042 0.000060 2 6 0 0.802803 -1.123698 -0.000028 3 6 0 0.054030 0.057938 -0.001037 4 6 0 -1.351241 0.052491 -0.001509 5 6 0 -2.058752 -1.161736 -0.000876 6 1 0 -2.061125 -3.283840 0.000383 7 1 0 0.711621 -3.521002 0.001403 8 1 0 1.892924 -1.001185 0.000245 9 1 0 0.555619 1.033292 -0.001498 10 1 0 -1.897033 0.997907 -0.002323 11 1 0 -3.154219 -1.108286 -0.001283 12 5 0 0.102487 -2.465697 0.000552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554967 0.000000 3 C 2.861783 1.398902 0.000000 4 C 2.454236 2.454248 1.405282 0.000000 5 C 1.398869 2.861808 2.439560 1.405318 0.000000 6 H 1.096982 3.587241 3.954917 3.411018 2.122106 7 H 2.399031 2.399037 3.638852 4.126168 3.638833 8 H 3.587273 1.096983 2.122092 3.410988 3.954936 9 H 3.957030 2.171108 1.096771 2.144315 3.413661 10 H 3.433673 3.433705 2.165685 1.091650 2.165689 11 H 2.171110 3.957053 3.413641 2.144326 1.096771 12 B 1.513812 1.513739 2.524101 2.907680 2.524137 6 7 8 9 10 6 H 0.000000 7 H 2.782871 0.000000 8 H 4.565634 2.782976 0.000000 9 H 5.048265 4.556966 2.434643 0.000000 10 H 4.284890 5.217818 4.284874 2.452907 0.000000 11 H 2.434726 4.556965 5.048280 4.283603 2.452869 12 B 2.313131 1.218488 2.313106 3.528209 3.999330 11 12 11 H 0.000000 12 B 3.528272 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277396 0.720806 -0.000005 2 6 0 -1.277571 0.720511 0.000025 3 6 0 -1.219683 -0.677193 0.000001 4 6 0 0.000166 -1.374894 -0.000033 5 6 0 1.219877 -0.676879 0.000050 6 1 0 2.282657 1.159920 -0.000037 7 1 0 -0.000315 2.751274 -0.000038 8 1 0 -2.282977 1.159292 0.000034 9 1 0 -2.141642 -1.271245 0.000002 10 1 0 0.000323 -2.466544 -0.000076 11 1 0 2.141961 -1.270737 0.000021 12 5 0 -0.000224 1.532786 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104321 5.3407867 2.7121417 ********************************************************************** 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 0.23249 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 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 1.03225 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39454 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84678 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 -- 2.48159 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31681 3.41438 3.42267 3.50918 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86818 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 4.812455 -0.011676 -0.031112 -0.037434 0.574277 0.310598 2 C -0.011676 4.812400 0.574247 -0.037435 -0.031109 0.003112 3 C -0.031112 0.574247 4.860660 0.528622 -0.039822 0.000831 4 C -0.037434 -0.037435 0.528622 4.989905 0.528592 0.008781 5 C 0.574277 -0.031109 -0.039822 0.528592 4.860653 -0.043590 6 H 0.310598 0.003112 0.000831 0.008781 -0.043590 0.840835 7 H -0.026249 -0.026243 0.001131 0.001585 0.001131 -0.002398 8 H 0.003113 0.310598 -0.043589 0.008782 0.000831 -0.000154 9 H 0.000211 -0.052632 0.322529 -0.070242 0.007298 0.000018 10 H 0.006209 0.006209 -0.054934 0.339879 -0.054933 -0.000283 11 H -0.052634 0.000211 0.007298 -0.070241 0.322528 -0.016093 12 B 0.559815 0.559864 -0.017498 -0.078069 -0.017496 -0.060567 7 8 9 10 11 12 1 C -0.026249 0.003113 0.000211 0.006209 -0.052634 0.559815 2 C -0.026243 0.310598 -0.052632 0.006209 0.000211 0.559864 3 C 0.001131 -0.043589 0.322529 -0.054934 0.007298 -0.017498 4 C 0.001585 0.008782 -0.070242 0.339879 -0.070241 -0.078069 5 C 0.001131 0.000831 0.007298 -0.054933 0.322528 -0.017496 6 H -0.002398 -0.000154 0.000018 -0.000283 -0.016093 -0.060567 7 H 0.957587 -0.002399 -0.000189 0.000012 -0.000189 0.320896 8 H -0.002399 0.840848 -0.016094 -0.000283 0.000018 -0.060576 9 H -0.000189 -0.016094 0.836214 -0.009966 -0.000270 0.009115 10 H 0.000012 -0.000283 -0.009966 0.803976 -0.009966 0.000678 11 H -0.000189 0.000018 -0.000270 -0.009966 0.836219 0.009115 12 B 0.320896 -0.060576 0.009115 0.000678 0.009115 3.844708 Mulliken charges: 1 1 C -0.107573 2 C -0.107546 3 C -0.108364 4 C -0.112726 5 C -0.108360 6 H -0.041089 7 H -0.224675 8 H -0.041094 9 H -0.025994 10 H -0.026597 11 H -0.025996 12 B -0.069985 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148662 2 C -0.148640 3 C -0.134358 4 C -0.139323 5 C -0.134356 12 B -0.294660 Electronic spatial extent (au): = 498.8810 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= -43.8528 YY= -49.9625 ZZ= -41.9732 XY= 0.0009 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4101 YY= -4.6997 ZZ= 3.2896 XY= 0.0009 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -28.3810 ZZZ= 0.0000 XYY= 0.0029 XXY= -4.6533 XXZ= -0.0001 XZZ= 0.0004 YZZ= -2.6200 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7419 YYYY= -431.1119 ZZZZ= -47.1657 XXXY= 0.0031 XXXZ= -0.0003 YYYX= 0.0083 YYYZ= 0.0014 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -124.8704 XXZZ= -70.9405 YYZZ= -73.2440 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0008 N-N= 1.883730183303D+02 E-N=-8.921777406823D+02 KE= 2.169335839864D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AAC21 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||boratabenze ne optimisation||-1,1|C,-1.4099433109,-2.4010418373,0.000059655|C,0.80 28032876,-1.1236982394,-0.0000276557|C,0.0540304723,0.0579382096,-0.00 10369436|C,-1.3512410214,0.0524912513,-0.0015089725|C,-2.0587515994,-1 .161735534,-0.0008763926|H,-2.0611252045,-3.2838398073,0.0003834322|H, 0.7116211997,-3.5210018483,0.001403111|H,1.8929237456,-1.0011852193,0. 0002448489|H,0.5556188093,1.0332923441,-0.0014982214|H,-1.8970330905,0 .9979065403,-0.0023234937|H,-3.1542193526,-1.1082860235,-0.0012826992| B,0.1024867847,-2.4656970762,0.0005523316||Version=EM64W-G09RevD.01|St ate=1-A|HF=-219.0205298|RMSD=5.563e-009|RMSF=1.588e-004|Dipole=-0.5599 207,0.9698822,-0.0008026|Quadrupole=-0.0871617,-2.358579,2.4457407,1.9 668776,-0.0019785,0.003622|PG=C01 [X(C5H6B1)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:06:22 2013.