Entering Link 1 = C:\G03W\l1.exe PID= 3696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 10-Mar-2011 ****************************************** %chk=F:\Mini Project\Boron group\2nd opt (6-31 gdp)\input.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- 2nd Opt optimisation boron -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.2204 -0.67861 0. C 1.28093 0.72179 -0.00001 C -1.28089 0.72184 0. C -1.22044 -0.67855 -0.00001 C -0.00003 -1.37535 0.00001 H 2.14235 -1.26888 0. H 2.28327 1.16619 0. H 0.00005 2.74902 0. H -2.28321 1.1663 0. H -2.14241 -1.26879 0. H -0.00006 -2.46489 0.00003 B 0.00004 1.53087 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 estimate D2E/DX2 ! ! R2 R(1,5) 1.4053 estimate D2E/DX2 ! ! R3 R(1,6) 1.0947 estimate D2E/DX2 ! ! R4 R(2,7) 1.0964 estimate D2E/DX2 ! ! R5 R(2,12) 1.515 estimate D2E/DX2 ! ! R6 R(3,4) 1.4017 estimate D2E/DX2 ! ! R7 R(3,9) 1.0964 estimate D2E/DX2 ! ! R8 R(3,12) 1.515 estimate D2E/DX2 ! ! R9 R(4,5) 1.4053 estimate D2E/DX2 ! ! R10 R(4,10) 1.0947 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(8,12) 1.2182 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.1966 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.154 estimate D2E/DX2 ! ! A3 A(5,1,6) 117.6493 estimate D2E/DX2 ! ! A4 A(1,2,7) 116.3851 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.8039 estimate D2E/DX2 ! ! A6 A(7,2,12) 123.811 estimate D2E/DX2 ! ! A7 A(4,3,9) 116.386 estimate D2E/DX2 ! ! A8 A(4,3,12) 119.804 estimate D2E/DX2 ! ! A9 A(9,3,12) 123.81 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.1963 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.1547 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.6489 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.5539 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.7234 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.7227 estimate D2E/DX2 ! ! A16 A(2,12,3) 115.4453 estimate D2E/DX2 ! ! A17 A(2,12,8) 122.2783 estimate D2E/DX2 ! ! A18 A(3,12,8) 122.2764 estimate D2E/DX2 ! ! D1 D(5,1,2,7) 179.9992 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -0.0004 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,12) -179.9996 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0015 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -179.9993 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.9993 estimate D2E/DX2 ! ! D8 D(6,1,5,11) -0.0001 estimate D2E/DX2 ! ! D9 D(1,2,12,3) -0.0003 estimate D2E/DX2 ! ! D10 D(1,2,12,8) 179.9999 estimate D2E/DX2 ! ! D11 D(7,2,12,3) -179.9999 estimate D2E/DX2 ! ! D12 D(7,2,12,8) 0.0003 estimate D2E/DX2 ! ! D13 D(9,3,4,5) -179.9989 estimate D2E/DX2 ! ! D14 D(9,3,4,10) -0.0003 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 0.0009 estimate D2E/DX2 ! ! D16 D(12,3,4,10) 179.9995 estimate D2E/DX2 ! ! D17 D(4,3,12,2) 0.0001 estimate D2E/DX2 ! ! D18 D(4,3,12,8) 179.9998 estimate D2E/DX2 ! ! D19 D(9,3,12,2) 179.9999 estimate D2E/DX2 ! ! D20 D(9,3,12,8) -0.0004 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.0017 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 179.999 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 179.9997 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 0.0004 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 1.220399 -0.678611 -0.000002 2 6 0 1.280925 0.721790 -0.000005 3 6 0 -1.280893 0.721842 -0.000003 4 6 0 -1.220436 -0.678553 -0.000005 5 6 0 -0.000030 -1.375347 0.000013 6 1 0 2.142352 -1.268879 0.000002 7 1 0 2.283274 1.166185 -0.000003 8 1 0 0.000052 2.749019 -0.000003 9 1 0 -2.283213 1.166302 0.000001 10 1 0 -2.142411 -1.268787 0.000002 11 1 0 -0.000060 -2.464893 0.000027 12 5 0 0.000043 1.530865 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401708 0.000000 3 C 2.866658 2.561818 0.000000 4 C 2.440835 2.866665 1.401699 0.000000 5 C 1.405307 2.457403 2.457399 1.405316 0.000000 6 H 1.094721 2.169060 3.959997 3.414210 2.145026 7 H 2.129079 1.096444 3.591758 3.959677 3.416557 8 H 3.638392 2.397977 2.397971 3.638384 4.124366 9 H 3.959672 3.591750 1.096444 2.129081 3.416563 10 H 3.414205 3.960003 2.169059 1.094721 2.145029 11 H 2.163406 3.434512 3.434503 2.163407 1.089546 12 B 2.524094 1.515012 1.515030 2.524103 2.906212 6 7 8 9 10 6 H 0.000000 7 H 2.439138 0.000000 8 H 4.553345 2.778213 0.000000 9 H 5.051310 4.566487 2.778181 0.000000 10 H 4.284763 5.051314 4.553341 2.439156 0.000000 11 H 2.453646 4.289329 5.213912 4.289332 2.453638 12 B 3.525345 2.312171 1.218154 2.312177 3.525360 11 12 11 H 0.000000 12 B 3.995758 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 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 -1.220396 0.678617 -0.000002 2 6 0 -1.280929 -0.721783 -0.000005 3 6 0 1.280889 -0.721849 -0.000003 4 6 0 1.220439 0.678547 -0.000005 5 6 0 0.000037 1.375347 0.000013 6 1 0 -2.142345 1.268890 0.000002 7 1 0 -2.283280 -1.166173 -0.000003 8 1 0 -0.000066 -2.749019 -0.000003 9 1 0 2.283207 -1.166314 0.000000 10 1 0 2.142418 1.268776 0.000002 11 1 0 0.000073 2.464893 0.000027 12 5 0 -0.000051 -1.530865 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5079928 5.3263423 2.7078224 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2469309669 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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 of the initial guess is 1-A. 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(RB+HF-LYP) = -219.020489799 A.U. after 13 cycles Convg = 0.8195D-08 -V/T = 2.0097 S**2 = 0.0000 ********************************************************************** 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 -- -9.98386 -9.98385 -9.97453 -9.94542 -9.94540 Alpha occ. eigenvalues -- -6.47340 -0.60394 -0.51913 -0.46063 -0.36680 Alpha occ. eigenvalues -- -0.32190 -0.28963 -0.20929 -0.20378 -0.19034 Alpha occ. eigenvalues -- -0.16903 -0.13175 -0.09084 -0.08397 -0.03457 Alpha occ. eigenvalues -- 0.01101 Alpha virt. eigenvalues -- 0.21404 0.23265 0.26887 0.31568 0.33536 Alpha virt. eigenvalues -- 0.35265 0.35763 0.36973 0.41058 0.45271 Alpha virt. eigenvalues -- 0.48937 0.50846 0.51646 0.61201 0.61811 Alpha virt. eigenvalues -- 0.67951 0.69081 0.73653 0.76105 0.78727 Alpha virt. eigenvalues -- 0.80261 0.80400 0.81732 0.82547 0.83648 Alpha virt. eigenvalues -- 0.85625 0.86835 0.93672 0.99067 1.00734 Alpha virt. eigenvalues -- 1.01266 1.03316 1.03526 1.05510 1.11398 Alpha virt. eigenvalues -- 1.13380 1.16379 1.18851 1.26568 1.28195 Alpha virt. eigenvalues -- 1.30498 1.39251 1.39758 1.40944 1.48895 Alpha virt. eigenvalues -- 1.55987 1.58191 1.61701 1.62180 1.63682 Alpha virt. eigenvalues -- 1.75652 1.84542 1.86962 2.00649 2.07067 Alpha virt. eigenvalues -- 2.07135 2.08955 2.11747 2.11802 2.15071 Alpha virt. eigenvalues -- 2.18533 2.20251 2.27807 2.36304 2.45560 Alpha virt. eigenvalues -- 2.48177 2.50202 2.52215 2.53101 2.53794 Alpha virt. eigenvalues -- 2.58736 2.59135 2.60486 2.66636 2.66830 Alpha virt. eigenvalues -- 2.67818 2.73989 2.74767 2.77984 2.80796 Alpha virt. eigenvalues -- 2.88045 2.92082 2.93228 3.13213 3.19464 Alpha virt. eigenvalues -- 3.24084 3.31723 3.42010 3.42599 3.50752 Alpha virt. eigenvalues -- 3.62021 3.66451 3.86870 4.07497 4.38344 Alpha virt. eigenvalues -- 4.41682 4.60967 4.68148 4.94995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861401 0.573536 -0.030825 -0.039365 0.527981 0.322516 2 C 0.573536 4.814384 -0.011746 -0.030824 -0.037387 -0.052939 3 C -0.030825 -0.011746 4.814396 0.573543 -0.037387 0.000223 4 C -0.039365 -0.030824 0.573543 4.861400 0.527973 0.007304 5 C 0.527981 -0.037387 -0.037387 0.527973 4.990213 -0.070268 6 H 0.322516 -0.052939 0.000223 0.007304 -0.070268 0.835996 7 H -0.043466 0.311327 0.003091 0.000802 0.008677 -0.015827 8 H 0.001151 -0.026665 -0.026666 0.001151 0.001611 -0.000192 9 H 0.000802 0.003091 0.311327 -0.043467 0.008677 0.000018 10 H 0.007304 0.000223 -0.052939 0.322515 -0.070268 -0.000267 11 H -0.055125 0.006169 0.006169 -0.055125 0.340566 -0.009986 12 B -0.016900 0.559790 0.559778 -0.016899 -0.078032 0.009111 7 8 9 10 11 12 1 C -0.043466 0.001151 0.000802 0.007304 -0.055125 -0.016900 2 C 0.311327 -0.026665 0.003091 0.000223 0.006169 0.559790 3 C 0.003091 -0.026666 0.311327 -0.052939 0.006169 0.559778 4 C 0.000802 0.001151 -0.043467 0.322515 -0.055125 -0.016899 5 C 0.008677 0.001611 0.008677 -0.070268 0.340566 -0.078032 6 H -0.015827 -0.000192 0.000018 -0.000267 -0.009986 0.009111 7 H 0.839225 -0.002356 -0.000152 0.000018 -0.000278 -0.060525 8 H -0.002356 0.959619 -0.002355 -0.000192 0.000012 0.320192 9 H -0.000152 -0.002355 0.839222 -0.015827 -0.000278 -0.060523 10 H 0.000018 -0.000192 -0.015827 0.835997 -0.009986 0.009111 11 H -0.000278 0.000012 -0.000278 -0.009986 0.803336 0.000665 12 B -0.060525 0.320192 -0.060523 0.009111 0.000665 3.842040 Mulliken atomic charges: 1 1 C -0.109009 2 C -0.108959 3 C -0.108965 4 C -0.109008 5 C -0.112357 6 H -0.025688 7 H -0.040535 8 H -0.225308 9 H -0.040534 10 H -0.025689 11 H -0.026139 12 B -0.067808 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.134697 2 C -0.149495 3 C -0.149499 4 C -0.134697 5 C -0.138496 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.293116 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 499.4136 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8524 Z= 0.0000 Tot= 2.8524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8275 YY= -49.9491 ZZ= -41.9822 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4254 YY= -4.6962 ZZ= 3.2707 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 28.4451 ZZZ= 0.0000 XYY= 0.0007 XXY= 4.6195 XXZ= 0.0001 XZZ= 0.0001 YZZ= 2.6331 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.1131 YYYY= -431.0611 ZZZZ= -47.1893 XXXY= -0.0007 XXXZ= 0.0000 YYYX= -0.0019 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= -0.0006 XXYY= -124.8603 XXZZ= -71.0660 YYZZ= -73.2413 XXYZ= -0.0002 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.882469309669D+02 E-N=-8.919177050703D+02 KE= 2.169243745571D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378769 0.003528808 0.000001628 2 6 -0.002162801 -0.002137575 -0.000000068 3 6 0.002169258 -0.002129549 -0.000000507 4 6 0.000382769 0.003523049 0.000002502 5 6 -0.000003690 0.001208890 -0.000002101 6 1 0.000898068 -0.001108377 0.000000046 7 1 0.000246357 -0.000486605 -0.000000355 8 1 0.000000995 0.000277014 0.000000155 9 1 -0.000246880 -0.000487537 -0.000000360 10 1 -0.000898410 -0.001107772 -0.000000185 11 1 0.000000422 -0.001300036 -0.000000423 12 5 -0.000007319 0.000219692 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528808 RMS 0.001197033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002414373 RMS 0.000662089 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01097 0.01317 0.01494 0.01581 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23386 0.30026 Eigenvalues --- 0.30492 0.34078 0.34078 0.34273 0.34273 Eigenvalues --- 0.34865 0.42068 0.42915 0.44884 0.45338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.33517276D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00231667 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64884 -0.00241 0.00000 -0.00533 -0.00533 2.64352 R2 2.65565 -0.00038 0.00000 -0.00086 -0.00086 2.65478 R3 2.06872 0.00135 0.00000 0.00395 0.00395 2.07267 R4 2.07198 0.00003 0.00000 0.00008 0.00008 2.07206 R5 2.86296 -0.00066 0.00000 -0.00210 -0.00210 2.86085 R6 2.64883 -0.00241 0.00000 -0.00532 -0.00532 2.64351 R7 2.07198 0.00003 0.00000 0.00008 0.00008 2.07206 R8 2.86299 -0.00066 0.00000 -0.00213 -0.00213 2.86086 R9 2.65566 -0.00038 0.00000 -0.00087 -0.00087 2.65479 R10 2.06872 0.00135 0.00000 0.00395 0.00395 2.07267 R11 2.05894 0.00130 0.00000 0.00373 0.00373 2.06267 R12 2.30198 0.00028 0.00000 0.00118 0.00118 2.30316 A1 2.13273 -0.00012 0.00000 -0.00056 -0.00056 2.13217 A2 2.09708 0.00052 0.00000 0.00318 0.00318 2.10027 A3 2.05337 -0.00041 0.00000 -0.00262 -0.00262 2.05075 A4 2.03130 -0.00094 0.00000 -0.00524 -0.00524 2.02606 A5 2.09097 0.00075 0.00000 0.00344 0.00344 2.09441 A6 2.16091 0.00019 0.00000 0.00181 0.00181 2.16272 A7 2.03132 -0.00094 0.00000 -0.00525 -0.00525 2.02607 A8 2.09097 0.00075 0.00000 0.00344 0.00344 2.09441 A9 2.16089 0.00019 0.00000 0.00181 0.00181 2.16271 A10 2.13273 -0.00012 0.00000 -0.00056 -0.00056 2.13217 A11 2.09710 0.00052 0.00000 0.00318 0.00318 2.10027 A12 2.05336 -0.00041 0.00000 -0.00262 -0.00262 2.05074 A13 2.10406 -0.00029 0.00000 -0.00136 -0.00136 2.10270 A14 2.08957 0.00014 0.00000 0.00068 0.00068 2.09024 A15 2.08956 0.00014 0.00000 0.00068 0.00068 2.09024 A16 2.01490 -0.00098 0.00000 -0.00440 -0.00440 2.01050 A17 2.13416 0.00049 0.00000 0.00219 0.00219 2.13635 A18 2.13413 0.00049 0.00000 0.00221 0.00221 2.13633 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D16 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D22 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.008273 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-3.668545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219528 -0.676244 0.000008 2 6 0 1.278199 0.721415 0.000001 3 6 0 -1.278165 0.721472 0.000001 4 6 0 -1.219562 -0.676186 0.000010 5 6 0 -0.000031 -1.373581 0.000005 6 1 0 2.142091 -1.269433 0.000008 7 1 0 2.282359 1.161811 -0.000004 8 1 0 0.000055 2.751487 -0.000012 9 1 0 -2.282300 1.161924 -0.000005 10 1 0 -2.142149 -1.269337 0.000011 11 1 0 -0.000059 -2.465100 0.000004 12 5 0 0.000038 1.532706 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398890 0.000000 3 C 2.862182 2.556364 0.000000 4 C 2.439091 2.862185 1.398886 0.000000 5 C 1.404850 2.454156 2.454155 1.404855 0.000000 6 H 1.096811 2.170204 3.957506 3.413598 2.144652 7 H 2.123218 1.096488 3.587650 3.954957 3.411381 8 H 3.638195 2.398926 2.398918 3.638188 4.125068 9 H 3.954955 3.587646 1.096488 2.123220 3.411384 10 H 3.413596 3.957509 2.170204 1.096811 2.144654 11 H 2.165040 3.433340 3.433336 2.165041 1.091519 12 B 2.523216 1.513899 1.513904 2.523219 2.906288 6 7 8 9 10 6 H 0.000000 7 H 2.435287 0.000000 8 H 4.555888 2.781363 0.000000 9 H 5.048439 4.564659 2.781340 0.000000 10 H 4.284240 5.048441 4.555882 2.435297 0.000000 11 H 2.453248 4.285314 5.216587 4.285316 2.453243 12 B 3.527092 2.312261 1.218781 2.312260 3.527097 11 12 11 H 0.000000 12 B 3.997807 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 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 -1.219543 -0.677099 -0.000005 2 6 0 -1.278183 0.720561 0.000002 3 6 0 1.278181 0.720563 0.000002 4 6 0 1.219548 -0.677094 -0.000007 5 6 0 0.000001 -1.374463 -0.000002 6 1 0 -2.142118 -1.270269 -0.000005 7 1 0 -2.282334 1.160979 0.000007 8 1 0 0.000004 2.750606 0.000015 9 1 0 2.282325 1.160994 0.000008 10 1 0 2.142122 -1.270264 -0.000008 11 1 0 0.000006 -2.465981 -0.000001 12 5 0 -0.000005 1.531825 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5135323 5.3392407 2.7124935 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3873551145 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file: Initial guess 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) 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(RB+HF-LYP) = -219.020529288 A.U. after 12 cycles Convg = 0.5879D-08 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236649 0.000372775 -0.000000765 2 6 -0.000332714 -0.000199762 -0.000000177 3 6 0.000334639 -0.000196293 -0.000000052 4 6 -0.000234512 0.000369319 -0.000001057 5 6 -0.000002101 -0.000511777 0.000000896 6 1 -0.000002359 -0.000109299 0.000000016 7 1 0.000181906 -0.000004723 0.000000217 8 1 0.000000633 -0.000081875 -0.000000155 9 1 -0.000182247 -0.000005324 0.000000261 10 1 0.000002166 -0.000108976 0.000000061 11 1 0.000000194 -0.000016139 0.000000258 12 5 -0.000002252 0.000492074 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511777 RMS 0.000189201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230014 RMS 0.000094286 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.08D+00 RLast= 1.63D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01097 0.01318 0.01492 0.01579 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.14868 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.20300 0.22000 0.22123 0.23455 0.30272 Eigenvalues --- 0.30488 0.33588 0.34078 0.34273 0.34538 Eigenvalues --- 0.35191 0.42060 0.43004 0.44885 0.47822 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78014911D-06. Quartic linear search produced a step of 0.08183. Iteration 1 RMS(Cart)= 0.00051315 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64352 0.00000 -0.00044 0.00030 -0.00014 2.64338 R2 2.65478 0.00022 -0.00007 0.00059 0.00052 2.65530 R3 2.07267 0.00006 0.00032 -0.00005 0.00028 2.07295 R4 2.07206 0.00016 0.00001 0.00052 0.00052 2.07259 R5 2.86085 0.00010 -0.00017 0.00044 0.00027 2.86112 R6 2.64351 0.00000 -0.00044 0.00030 -0.00013 2.64338 R7 2.07206 0.00016 0.00001 0.00052 0.00053 2.07259 R8 2.86086 0.00010 -0.00017 0.00043 0.00026 2.86112 R9 2.65479 0.00021 -0.00007 0.00059 0.00052 2.65531 R10 2.07267 0.00006 0.00032 -0.00005 0.00028 2.07295 R11 2.06267 0.00002 0.00031 -0.00017 0.00014 2.06281 R12 2.30316 -0.00008 0.00010 -0.00045 -0.00035 2.30281 A1 2.13217 0.00005 -0.00005 0.00031 0.00026 2.13243 A2 2.10027 0.00007 0.00026 0.00033 0.00059 2.10086 A3 2.05075 -0.00012 -0.00021 -0.00064 -0.00085 2.04989 A4 2.02606 -0.00017 -0.00043 -0.00064 -0.00107 2.02499 A5 2.09441 0.00017 0.00028 0.00060 0.00088 2.09529 A6 2.16272 0.00000 0.00015 0.00004 0.00019 2.16290 A7 2.02607 -0.00017 -0.00043 -0.00064 -0.00107 2.02500 A8 2.09441 0.00017 0.00028 0.00060 0.00088 2.09529 A9 2.16271 0.00000 0.00015 0.00004 0.00019 2.16290 A10 2.13217 0.00005 -0.00005 0.00031 0.00026 2.13243 A11 2.10027 0.00007 0.00026 0.00033 0.00059 2.10086 A12 2.05074 -0.00012 -0.00021 -0.00064 -0.00085 2.04989 A13 2.10270 -0.00021 -0.00011 -0.00086 -0.00097 2.10173 A14 2.09024 0.00010 0.00006 0.00043 0.00049 2.09073 A15 2.09024 0.00010 0.00006 0.00043 0.00049 2.09073 A16 2.01050 -0.00023 -0.00036 -0.00096 -0.00132 2.00919 A17 2.13635 0.00011 0.00018 0.00047 0.00065 2.13700 A18 2.13633 0.00012 0.00018 0.00048 0.00066 2.13700 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 -3.14159 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D13 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14159 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002021 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.119489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219427 -0.676031 0.000002 2 6 0 1.277782 0.721568 -0.000003 3 6 0 -1.277748 0.721626 -0.000002 4 6 0 -1.219460 -0.675974 0.000002 5 6 0 -0.000032 -1.374099 0.000009 6 1 0 2.141894 -1.269637 0.000005 7 1 0 2.282567 1.161228 -0.000004 8 1 0 0.000059 2.752371 -0.000007 9 1 0 -2.282511 1.161338 -0.000002 10 1 0 -2.141954 -1.269540 0.000006 11 1 0 -0.000058 -2.465692 0.000017 12 5 0 0.000036 1.533776 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398817 0.000000 3 C 2.861700 2.555530 0.000000 4 C 2.438887 2.861702 1.398815 0.000000 5 C 1.405126 2.454512 2.454511 1.405128 0.000000 6 H 1.096957 2.170620 3.957156 3.413376 2.144472 7 H 2.122684 1.096766 3.587352 3.954682 3.411472 8 H 3.638791 2.399320 2.399316 3.638788 4.126471 9 H 3.954680 3.587350 1.096766 2.122685 3.411474 10 H 3.413375 3.957158 2.170620 1.096957 2.144472 11 H 2.165648 3.433876 3.433874 2.165648 1.091593 12 B 2.523918 1.514039 1.514041 2.523919 2.907875 6 7 8 9 10 6 H 0.000000 7 H 2.434932 0.000000 8 H 4.556754 2.782369 0.000000 9 H 5.048267 4.565078 2.782358 0.000000 10 H 4.283848 5.048269 4.556752 2.434938 0.000000 11 H 2.453265 4.285432 5.218063 4.285433 2.453262 12 B 3.527985 2.312734 1.218595 2.312733 3.527988 11 12 11 H 0.000000 12 B 3.999468 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 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 1.219440 -0.677019 0.000001 2 6 0 1.277768 0.720581 -0.000005 3 6 0 -1.277762 0.720589 -0.000004 4 6 0 -1.219447 -0.677010 0.000001 5 6 0 -0.000005 -1.375111 0.000008 6 1 0 2.141919 -1.270607 0.000004 7 1 0 2.282545 1.160261 -0.000005 8 1 0 0.000005 2.751359 -0.000009 9 1 0 -2.282534 1.160281 -0.000003 10 1 0 -2.141928 -1.270594 0.000004 11 1 0 -0.000010 -2.466704 0.000016 12 5 0 0.000006 1.532764 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100921 5.3410084 2.7121165 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3735798495 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file: Initial guess 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) 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(RB+HF-LYP) = -219.020530519 A.U. after 13 cycles Convg = 0.7128D-08 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056304 0.000005674 0.000000434 2 6 -0.000036576 -0.000038333 0.000000251 3 6 0.000037069 -0.000037048 0.000000204 4 6 -0.000055345 0.000004468 0.000000577 5 6 -0.000000845 -0.000105278 -0.000000534 6 1 -0.000020758 0.000025073 -0.000000027 7 1 0.000024855 -0.000002431 -0.000000121 8 1 0.000000293 -0.000051542 0.000000161 9 1 -0.000024974 -0.000002736 -0.000000146 10 1 0.000020696 0.000025275 -0.000000052 11 1 0.000000110 0.000060590 -0.000000134 12 5 -0.000000828 0.000116288 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116288 RMS 0.000035807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060590 RMS 0.000017783 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.10D+00 RLast= 3.43D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01097 0.01319 0.01492 0.01578 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.14233 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16315 Eigenvalues --- 0.18831 0.22000 0.22166 0.23525 0.30210 Eigenvalues --- 0.30487 0.33709 0.34078 0.34273 0.34532 Eigenvalues --- 0.35972 0.42059 0.42357 0.44885 0.47715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.88926842D-08. Quartic linear search produced a step of 0.11154. Iteration 1 RMS(Cart)= 0.00008675 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64338 -0.00001 -0.00002 -0.00003 -0.00005 2.64334 R2 2.65530 0.00003 0.00006 0.00003 0.00008 2.65539 R3 2.07295 -0.00003 0.00003 -0.00011 -0.00008 2.07287 R4 2.07259 0.00002 0.00006 0.00002 0.00008 2.07267 R5 2.86112 0.00002 0.00003 0.00003 0.00006 2.86118 R6 2.64338 -0.00001 -0.00001 -0.00003 -0.00004 2.64333 R7 2.07259 0.00002 0.00006 0.00002 0.00008 2.07267 R8 2.86112 0.00002 0.00003 0.00003 0.00006 2.86118 R9 2.65531 0.00003 0.00006 0.00002 0.00008 2.65539 R10 2.07295 -0.00003 0.00003 -0.00011 -0.00008 2.07287 R11 2.06281 -0.00006 0.00002 -0.00019 -0.00017 2.06264 R12 2.30281 -0.00005 -0.00004 -0.00021 -0.00025 2.30257 A1 2.13243 0.00000 0.00003 -0.00001 0.00002 2.13245 A2 2.10086 -0.00001 0.00007 -0.00012 -0.00005 2.10081 A3 2.04989 0.00001 -0.00010 0.00013 0.00003 2.04993 A4 2.02499 -0.00003 -0.00012 -0.00007 -0.00019 2.02480 A5 2.09529 0.00002 0.00010 0.00005 0.00015 2.09545 A6 2.16290 0.00000 0.00002 0.00002 0.00004 2.16294 A7 2.02500 -0.00003 -0.00012 -0.00007 -0.00019 2.02480 A8 2.09529 0.00002 0.00010 0.00005 0.00015 2.09545 A9 2.16290 0.00000 0.00002 0.00002 0.00004 2.16294 A10 2.13243 0.00000 0.00003 -0.00001 0.00002 2.13245 A11 2.10086 -0.00001 0.00007 -0.00012 -0.00006 2.10081 A12 2.04989 0.00001 -0.00010 0.00013 0.00004 2.04993 A13 2.10173 -0.00002 -0.00011 -0.00001 -0.00012 2.10161 A14 2.09073 0.00001 0.00005 0.00001 0.00006 2.09079 A15 2.09073 0.00001 0.00005 0.00001 0.00006 2.09079 A16 2.00919 -0.00003 -0.00015 -0.00008 -0.00022 2.00896 A17 2.13700 0.00002 0.00007 0.00004 0.00011 2.13711 A18 2.13700 0.00002 0.00007 0.00004 0.00011 2.13711 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00001 3.14159 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.694923D-08 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(1,5) 1.4051 -DE/DX = 0.0 ! ! R3 R(1,6) 1.097 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,12) 1.514 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,12) 1.514 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4051 -DE/DX = 0.0 ! ! R10 R(4,10) 1.097 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0916 -DE/DX = -0.0001 ! ! R12 R(8,12) 1.2186 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 122.1795 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.3703 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.4502 -DE/DX = 0.0 ! ! A4 A(1,2,7) 116.0235 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0515 -DE/DX = 0.0 ! ! A6 A(7,2,12) 123.9251 -DE/DX = 0.0 ! ! A7 A(4,3,9) 116.0237 -DE/DX = 0.0 ! ! A8 A(4,3,12) 120.0515 -DE/DX = 0.0 ! ! A9 A(9,3,12) 123.9248 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1794 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.3705 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.4501 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.4202 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.79 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.7898 -DE/DX = 0.0 ! ! A16 A(2,12,3) 115.1179 -DE/DX = 0.0 ! ! A17 A(2,12,8) 122.4413 -DE/DX = 0.0 ! ! A18 A(3,12,8) 122.4408 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -180.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,12) 180.0002 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0002 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,12,3) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,12,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,12,3) -180.0001 -DE/DX = 0.0 ! ! D12 D(7,2,12,8) 0.0003 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0003 -DE/DX = 0.0 ! ! D14 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D16 D(12,3,4,10) -180.0002 -DE/DX = 0.0 ! ! D17 D(4,3,12,2) 0.0003 -DE/DX = 0.0 ! ! D18 D(4,3,12,8) -180.0001 -DE/DX = 0.0 ! ! D19 D(9,3,12,2) 180.0 -DE/DX = 0.0 ! ! D20 D(9,3,12,8) -0.0004 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.0005 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -180.0003 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) -180.0001 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219427 -0.676031 0.000002 2 6 0 1.277782 0.721568 -0.000003 3 6 0 -1.277748 0.721626 -0.000002 4 6 0 -1.219460 -0.675974 0.000002 5 6 0 -0.000032 -1.374099 0.000009 6 1 0 2.141894 -1.269637 0.000005 7 1 0 2.282567 1.161228 -0.000004 8 1 0 0.000059 2.752371 -0.000007 9 1 0 -2.282511 1.161338 -0.000002 10 1 0 -2.141954 -1.269540 0.000006 11 1 0 -0.000058 -2.465692 0.000017 12 5 0 0.000036 1.533776 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398817 0.000000 3 C 2.861700 2.555530 0.000000 4 C 2.438887 2.861702 1.398815 0.000000 5 C 1.405126 2.454512 2.454511 1.405128 0.000000 6 H 1.096957 2.170620 3.957156 3.413376 2.144472 7 H 2.122684 1.096766 3.587352 3.954682 3.411472 8 H 3.638791 2.399320 2.399316 3.638788 4.126471 9 H 3.954680 3.587350 1.096766 2.122685 3.411474 10 H 3.413375 3.957158 2.170620 1.096957 2.144472 11 H 2.165648 3.433876 3.433874 2.165648 1.091593 12 B 2.523918 1.514039 1.514041 2.523919 2.907875 6 7 8 9 10 6 H 0.000000 7 H 2.434932 0.000000 8 H 4.556754 2.782369 0.000000 9 H 5.048267 4.565078 2.782358 0.000000 10 H 4.283848 5.048269 4.556752 2.434938 0.000000 11 H 2.453265 4.285432 5.218063 4.285433 2.453262 12 B 3.527985 2.312734 1.218595 2.312733 3.527988 11 12 11 H 0.000000 12 B 3.999468 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 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 1.219440 -0.677019 0.000001 2 6 0 1.277768 0.720581 -0.000005 3 6 0 -1.277762 0.720589 -0.000004 4 6 0 -1.219447 -0.677010 0.000001 5 6 0 -0.000005 -1.375111 0.000008 6 1 0 2.141919 -1.270607 0.000004 7 1 0 2.282545 1.160261 -0.000005 8 1 0 0.000005 2.751359 -0.000009 9 1 0 -2.282534 1.160281 -0.000003 10 1 0 -2.141928 -1.270594 0.000004 11 1 0 -0.000010 -2.466704 0.000016 12 5 0 0.000006 1.532764 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100921 5.3410084 2.7121165 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98370 -9.98369 -9.97444 -9.94511 -9.94509 Alpha occ. eigenvalues -- -6.47351 -0.60438 -0.51955 -0.46083 -0.36651 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20935 -0.20374 -0.18996 Alpha occ. eigenvalues -- -0.16885 -0.13211 -0.09166 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21471 0.23250 0.26832 0.31517 0.33509 Alpha virt. eigenvalues -- 0.35288 0.35784 0.37026 0.41016 0.45223 Alpha virt. eigenvalues -- 0.48959 0.50923 0.51676 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67921 0.69090 0.73804 0.76094 0.78828 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81754 0.82597 0.83742 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93699 0.98933 1.00621 Alpha virt. eigenvalues -- 1.01162 1.03240 1.03475 1.05597 1.11352 Alpha virt. eigenvalues -- 1.13415 1.16339 1.18819 1.26629 1.28277 Alpha virt. eigenvalues -- 1.30649 1.39437 1.39746 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55975 1.58318 1.61779 1.62226 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84657 1.86828 2.00409 2.06990 Alpha virt. eigenvalues -- 2.07258 2.08979 2.11659 2.11764 2.15268 Alpha virt. eigenvalues -- 2.18619 2.20397 2.28183 2.36348 2.45628 Alpha virt. eigenvalues -- 2.48181 2.50350 2.52053 2.53007 2.53661 Alpha virt. eigenvalues -- 2.58789 2.59188 2.60331 2.66646 2.66847 Alpha virt. eigenvalues -- 2.67679 2.73902 2.74832 2.77917 2.81027 Alpha virt. eigenvalues -- 2.88086 2.91977 2.93106 3.13322 3.19475 Alpha virt. eigenvalues -- 3.24193 3.31677 3.41492 3.42242 3.50882 Alpha virt. eigenvalues -- 3.62010 3.66287 3.86820 4.07554 4.38390 Alpha virt. eigenvalues -- 4.41712 4.61101 4.68166 4.95136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860420 0.574385 -0.031103 -0.039753 0.528439 0.322477 2 C 0.574385 4.812621 -0.011736 -0.031103 -0.037434 -0.052683 3 C -0.031103 -0.011736 4.812622 0.574386 -0.037434 0.000213 4 C -0.039753 -0.031103 0.574386 4.860420 0.528438 0.007307 5 C 0.528439 -0.037434 -0.037434 0.528438 4.990232 -0.070271 6 H 0.322477 -0.052683 0.000213 0.007307 -0.070271 0.836454 7 H -0.043551 0.310707 0.003113 0.000828 0.008778 -0.016097 8 H 0.001130 -0.026265 -0.026266 0.001130 0.001589 -0.000189 9 H 0.000828 0.003113 0.310707 -0.043551 0.008778 0.000018 10 H 0.007307 0.000213 -0.052683 0.322476 -0.070271 -0.000271 11 H -0.054924 0.006201 0.006201 -0.054924 0.340018 -0.009969 12 B -0.017377 0.559758 0.559757 -0.017377 -0.078105 0.009121 7 8 9 10 11 12 1 C -0.043551 0.001130 0.000828 0.007307 -0.054924 -0.017377 2 C 0.310707 -0.026265 0.003113 0.000213 0.006201 0.559758 3 C 0.003113 -0.026266 0.310707 -0.052683 0.006201 0.559757 4 C 0.000828 0.001130 -0.043551 0.322476 -0.054924 -0.017377 5 C 0.008778 0.001589 0.008778 -0.070271 0.340018 -0.078105 6 H -0.016097 -0.000189 0.000018 -0.000271 -0.009969 0.009121 7 H 0.840648 -0.002388 -0.000154 0.000018 -0.000282 -0.060618 8 H -0.002388 0.957718 -0.002388 -0.000189 0.000012 0.320823 9 H -0.000154 -0.002388 0.840647 -0.016097 -0.000282 -0.060618 10 H 0.000018 -0.000189 -0.016097 0.836455 -0.009969 0.009121 11 H -0.000282 0.000012 -0.000282 -0.009969 0.803740 0.000674 12 B -0.060618 0.320823 -0.060618 0.009121 0.000674 3.844544 Mulliken atomic charges: 1 1 C -0.108277 2 C -0.107776 3 C -0.107777 4 C -0.108277 5 C -0.112755 6 H -0.026111 7 H -0.041000 8 H -0.224717 9 H -0.040999 10 H -0.026111 11 H -0.026496 12 B -0.069703 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.134388 2 C -0.148776 3 C -0.148776 4 C -0.134388 5 C -0.139251 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.294420 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 498.8855 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8454 Z= 0.0000 Tot= 2.8454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8542 YY= -49.9612 ZZ= -41.9730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4086 YY= -4.6984 ZZ= 3.2898 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -28.3871 ZZZ= 0.0000 XYY= -0.0001 XXY= -4.6354 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.6203 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7297 YYYY= -431.1320 ZZZZ= -47.1654 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0007 ZZZX= 0.0000 ZZZY= 0.0007 XXYY= -124.8696 XXZZ= -70.9381 YYZZ= -73.2475 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883735798495D+02 E-N=-8.921788578987D+02 KE= 2.169336848148D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|PCUSER|10-Mar-2011|0||# opt b3lyp/6-31g(d,p) geom=connectivity||2nd Opt optimisation boron||- 1,1|C,1.2194269369,-0.6760310985,0.0000023092|C,1.2777815554,0.7215681 737,-0.0000032235|C,-1.277748184,0.721625988,-0.0000023894|C,-1.219460 0891,-0.6759744105,0.0000021353|C,-0.0000317878,-1.374099423,0.0000091 323|H,2.1418941182,-1.2696371622,0.0000053702|H,2.2825670214,1.1612282 49,-0.0000038988|H,0.0000589868,2.7523711038,-0.0000072482|H,-2.282511 1242,1.1613376689,-0.0000019987|H,-2.1419535389,-1.2695398061,0.000005 7317|H,-0.000058106,-2.4656921656,0.0000170045|B,0.0000362114,1.533775 8825,-0.0000018271||Version=IA32W-G03RevE.01|State=1-A|HF=-219.0205305 |RMSD=7.128e-009|RMSF=3.581e-005|Thermal=0.|Dipole=-0.0000266,-1.11946 95,0.0000059|PG=C01 [X(C5H6B1)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:11:44 2011.