Entering Link 1 = C:\G09W\l1.exe PID= 3048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\aa10010\3rdyearlab\boratabenzene_optaina.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- boratabenzene opt ----------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.38462 0.10121 0. C 1.01054 0.10121 0. C 1.70808 1.30897 0. C 1.01043 2.51747 -0.0012 C -1.082 1.30919 -0.00068 H -0.93437 -0.8511 0.00045 H 1.56005 -0.8513 0.00132 H 2.80776 1.30905 0.00063 H 1.56063 3.46962 -0.00126 H -0.93452 3.46968 -0.00263 H -2.1816 1.30937 -0.00086 B -0.3844 2.5174 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 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 -0.384615 0.101215 0.000000 2 6 0 1.010545 0.101215 0.000000 3 6 0 1.708083 1.308966 0.000000 4 6 0 1.010429 2.517475 -0.001199 5 6 0 -1.081997 1.309191 -0.000682 6 1 0 -0.934374 -0.851102 0.000450 7 1 0 1.560053 -0.851298 0.001315 8 1 0 2.807763 1.309046 0.000634 9 1 0 1.560629 3.469618 -0.001258 10 1 0 -0.934518 3.469678 -0.002631 11 1 0 -2.181601 1.309374 -0.000862 12 5 0 -0.384396 2.517397 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 B 2.416183 2.789946 2.416356 1.394825 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 B 2.165471 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8141014 5.6864693 2.8747887 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 193.2964869991 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UB3LYP) = -218.915155524 A.U. after 20 cycles Convg = 0.5466D-08 -V/T = 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7748, after 0.7504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.22306 -10.19763 -10.19761 -10.16509 -10.16493 Alpha occ. eigenvalues -- -6.67038 -0.84502 -0.73992 -0.70198 -0.59216 Alpha occ. eigenvalues -- -0.54684 -0.51430 -0.42674 -0.41980 -0.41489 Alpha occ. eigenvalues -- -0.39700 -0.37235 -0.31167 -0.30175 -0.25749 Alpha occ. eigenvalues -- -0.24634 Alpha virt. eigenvalues -- -0.00825 0.01463 0.08571 0.14102 0.15148 Alpha virt. eigenvalues -- 0.16795 0.17372 0.17604 0.24610 0.27821 Alpha virt. eigenvalues -- 0.29214 0.30441 0.31974 0.40415 0.40902 Alpha virt. eigenvalues -- 0.45161 0.45974 0.52311 0.54374 0.57910 Alpha virt. eigenvalues -- 0.58994 0.59212 0.60214 0.64498 0.65779 Alpha virt. eigenvalues -- 0.69276 0.69805 0.73639 0.79701 0.80862 Alpha virt. eigenvalues -- 0.82173 0.83330 0.83949 0.87861 0.91063 Alpha virt. eigenvalues -- 0.92061 1.00828 1.06452 1.07365 1.09146 Alpha virt. eigenvalues -- 1.12276 1.16843 1.17040 1.20548 1.27962 Alpha virt. eigenvalues -- 1.33877 1.36151 1.40210 1.40968 1.41408 Alpha virt. eigenvalues -- 1.53378 1.65465 1.70411 1.86114 1.88813 Alpha virt. eigenvalues -- 1.91896 1.92678 1.93115 1.93224 1.99217 Alpha virt. eigenvalues -- 2.00125 2.02445 2.05308 2.20047 2.28869 Alpha virt. eigenvalues -- 2.30984 2.33339 2.35197 2.36644 2.39009 Alpha virt. eigenvalues -- 2.39096 2.39472 2.41065 2.45495 2.47760 Alpha virt. eigenvalues -- 2.47879 2.53401 2.56863 2.57446 2.62274 Alpha virt. eigenvalues -- 2.74615 2.77594 2.82086 2.97334 3.02854 Alpha virt. eigenvalues -- 3.06367 3.20125 3.21975 3.24779 3.33182 Alpha virt. eigenvalues -- 3.48589 3.50870 3.65166 3.97191 4.18566 Alpha virt. eigenvalues -- 4.20439 4.43609 4.47711 4.77875 Beta occ. eigenvalues -- -10.21688 -10.19935 -10.19931 -10.16144 -10.16131 Beta occ. eigenvalues -- -6.66800 -0.83668 -0.73697 -0.68521 -0.58527 Beta occ. eigenvalues -- -0.54142 -0.51082 -0.42281 -0.41524 -0.41411 Beta occ. eigenvalues -- -0.39274 -0.34655 -0.30663 -0.29955 -0.24774 Beta virt. eigenvalues -- -0.15599 0.01150 0.04031 0.08745 0.14125 Beta virt. eigenvalues -- 0.15511 0.17538 0.17851 0.19049 0.25617 Beta virt. eigenvalues -- 0.28040 0.29695 0.30619 0.32318 0.40734 Beta virt. eigenvalues -- 0.41118 0.46364 0.46892 0.52693 0.55793 Beta virt. eigenvalues -- 0.58153 0.59571 0.59890 0.60285 0.66256 Beta virt. eigenvalues -- 0.66750 0.70387 0.70561 0.74887 0.80027 Beta virt. eigenvalues -- 0.80872 0.82507 0.83551 0.84230 0.88507 Beta virt. eigenvalues -- 0.91411 0.92219 1.00856 1.06896 1.07905 Beta virt. eigenvalues -- 1.09763 1.12436 1.18712 1.18752 1.20946 Beta virt. eigenvalues -- 1.28562 1.34894 1.37578 1.40610 1.41480 Beta virt. eigenvalues -- 1.42382 1.54334 1.66726 1.70742 1.86605 Beta virt. eigenvalues -- 1.88888 1.92619 1.93750 1.93934 1.94044 Beta virt. eigenvalues -- 1.99762 2.00688 2.03988 2.05386 2.21979 Beta virt. eigenvalues -- 2.29699 2.31284 2.33975 2.35507 2.36784 Beta virt. eigenvalues -- 2.39526 2.39622 2.39640 2.41140 2.46390 Beta virt. eigenvalues -- 2.47889 2.48450 2.53601 2.57633 2.57912 Beta virt. eigenvalues -- 2.63483 2.75358 2.78027 2.82345 2.97556 Beta virt. eigenvalues -- 3.03095 3.06713 3.20207 3.21995 3.24942 Beta virt. eigenvalues -- 3.33353 3.48693 3.51121 3.65954 3.97464 Beta virt. eigenvalues -- 4.19485 4.20509 4.44238 4.48312 4.78586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853730 0.480763 -0.053741 -0.028630 0.590212 0.362640 2 C 0.480763 4.949970 0.481235 -0.027587 -0.027591 -0.057315 3 C -0.053741 0.481235 4.853943 0.589713 -0.028670 0.005566 4 C -0.028630 -0.027587 0.589713 4.734296 -0.023594 0.000066 5 C 0.590212 -0.027591 -0.028670 -0.023594 4.734145 -0.039863 6 H 0.362640 -0.057315 0.005566 0.000066 -0.039863 0.650643 7 H -0.042216 0.370538 -0.042222 0.004331 0.004333 -0.006454 8 H 0.005562 -0.057285 0.362663 -0.039861 0.000065 -0.000141 9 H 0.000513 0.006909 -0.033463 0.360668 0.003863 0.000014 10 H 0.002292 0.001804 0.002290 -0.028218 -0.028242 -0.000246 11 H -0.033459 0.006911 0.000514 0.003860 0.360664 -0.009917 12 B -0.028693 -0.079031 -0.028717 0.508867 0.508791 0.008901 7 8 9 10 11 12 1 C -0.042216 0.005562 0.000513 0.002292 -0.033459 -0.028693 2 C 0.370538 -0.057285 0.006909 0.001804 0.006911 -0.079031 3 C -0.042222 0.362663 -0.033463 0.002290 0.000514 -0.028717 4 C 0.004331 -0.039861 0.360668 -0.028218 0.003860 0.508867 5 C 0.004333 0.000065 0.003863 -0.028242 0.360664 0.508791 6 H -0.006454 -0.000141 0.000014 -0.000246 -0.009917 0.008901 7 H 0.613196 -0.006457 -0.000165 0.000021 -0.000165 0.000656 8 H -0.006457 0.650550 -0.009905 -0.000245 0.000014 0.008893 9 H -0.000165 -0.009905 0.655166 -0.005681 -0.000191 -0.055923 10 H 0.000021 -0.000245 -0.005681 0.763863 -0.005681 0.370667 11 H -0.000165 0.000014 -0.000191 -0.005681 0.655196 -0.055899 12 B 0.000656 0.008893 -0.055923 0.370667 -0.055899 3.826651 Mulliken atomic charges: 1 1 C -0.108973 2 C -0.049319 3 C -0.109111 4 C -0.053909 5 C -0.054113 6 H 0.086106 7 H 0.104606 8 H 0.086147 9 H 0.078196 10 H -0.072623 11 H 0.078153 12 B 0.014840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022867 2 C 0.055287 3 C -0.022964 4 C 0.024287 5 C 0.024040 12 B -0.057783 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.148241 0.018342 0.000875 -0.001339 -0.019236 0.001394 2 C 0.018342 0.475951 0.018304 -0.012643 -0.012609 -0.000111 3 C 0.000875 0.018304 -0.148956 -0.019231 -0.001323 -0.000003 4 C -0.001339 -0.012643 -0.019231 0.275224 -0.001264 -0.000055 5 C -0.019236 -0.012609 -0.001323 -0.001264 0.273501 -0.000030 6 H 0.001394 -0.000111 -0.000003 -0.000055 -0.000030 0.002507 7 H 0.000352 0.002126 0.000354 -0.000047 -0.000047 0.000145 8 H -0.000003 -0.000106 0.001394 -0.000034 -0.000055 -0.000002 9 H -0.000080 -0.000069 0.000774 0.002415 0.000143 -0.000001 10 H 0.000045 -0.000088 0.000045 -0.001050 -0.001050 0.000006 11 H 0.000772 -0.000068 -0.000080 0.000144 0.002411 0.000341 12 B -0.006327 -0.011271 -0.006337 0.057483 0.057269 0.000033 7 8 9 10 11 12 1 C 0.000352 -0.000003 -0.000080 0.000045 0.000772 -0.006327 2 C 0.002126 -0.000106 -0.000069 -0.000088 -0.000068 -0.011271 3 C 0.000354 0.001394 0.000774 0.000045 -0.000080 -0.006337 4 C -0.000047 -0.000034 0.002415 -0.001050 0.000144 0.057483 5 C -0.000047 -0.000055 0.000143 -0.001050 0.002411 0.057269 6 H 0.000145 -0.000002 -0.000001 0.000006 0.000341 0.000033 7 H -0.024530 0.000145 0.000005 0.000000 0.000005 -0.000026 8 H 0.000145 0.002535 0.000341 0.000006 -0.000001 0.000032 9 H 0.000005 0.000341 -0.018216 0.000140 0.000006 0.000375 10 H 0.000000 0.000006 0.000140 -0.020848 0.000140 0.007821 11 H 0.000005 -0.000001 0.000006 0.000140 -0.018127 0.000369 12 B -0.000026 0.000032 0.000375 0.007821 0.000369 0.189262 Mulliken atomic spin densities: 1 1 C -0.153445 2 C 0.477759 3 C -0.154184 4 C 0.299602 5 C 0.297710 6 H 0.004225 7 H -0.021518 8 H 0.004253 9 H -0.014167 10 H -0.014831 11 H -0.014087 12 B 0.288683 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 712.5738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9392 Y= -1.6237 Z= 0.0018 Tot= 1.8758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5749 YY= -38.6332 ZZ= -36.9585 XY= 1.7812 XZ= 0.0011 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4806 YY= -2.5777 ZZ= -0.9030 XY= 1.7812 XZ= 0.0011 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1974 YYY= -154.3531 ZZZ= 0.0612 XYY= -1.9320 XXY= -45.7928 XXZ= 0.0261 XZZ= -11.9268 YZZ= -47.7654 YYZ= 0.0358 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.9597 YYYY= -724.0207 ZZZZ= -38.2381 XXXY= -36.5258 XXXZ= -0.0024 YYYX= -7.3006 YYYZ= 0.2180 ZZZX= -0.0158 ZZZY= 0.1646 XXYY= -163.3244 XXZZ= -64.0467 YYZZ= -121.0252 XXYZ= 0.0585 YYXZ= -0.0247 ZZXY= -16.1907 N-N= 1.932964869991D+02 E-N=-1.333443986043D+03 KE= 3.257317813663D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02294 -25.78878 -9.20208 -8.60221 2 C(13) 0.04760 53.51094 19.09403 17.84933 3 C(13) -0.02303 -25.89190 -9.23887 -8.63661 4 C(13) 0.02064 23.20559 8.28033 7.74055 5 C(13) 0.02048 23.02879 8.21724 7.68158 6 H(1) 0.00135 6.05172 2.15940 2.01864 7 H(1) -0.00702 -31.38480 -11.19888 -10.46884 8 H(1) 0.00136 6.09199 2.17377 2.03207 9 H(1) -0.00436 -19.50099 -6.95844 -6.50483 10 H(1) -0.00314 -14.01316 -5.00024 -4.67429 11 H(1) -0.00434 -19.39223 -6.91963 -6.46855 12 B(11) 0.00569 8.15684 2.91056 2.72083 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.056765 0.051499 -0.108264 2 Atom -0.240338 -0.231740 0.472078 3 Atom 0.048264 0.060602 -0.108865 4 Atom -0.146056 -0.152710 0.298766 5 Atom -0.144100 -0.152804 0.296904 6 Atom 0.006529 -0.000089 -0.006440 7 Atom -0.015253 0.018169 -0.002916 8 Atom 0.001537 0.004913 -0.006449 9 Atom -0.003179 0.007324 -0.004145 10 Atom -0.007185 0.010445 -0.003260 11 Atom 0.025006 -0.020867 -0.004139 12 Atom -0.067311 -0.076788 0.144099 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005562 0.000030 -0.000113 2 Atom -0.007453 -0.000281 0.000495 3 Atom -0.000502 0.000105 -0.000121 4 Atom 0.006943 -0.000258 0.000197 5 Atom 0.006363 -0.000029 0.000160 6 Atom 0.000000 0.000001 -0.000003 7 Atom -0.028913 0.000024 -0.000043 8 Atom 0.002838 0.000005 -0.000004 9 Atom 0.023580 -0.000008 0.000018 10 Atom -0.015346 0.000023 -0.000027 11 Atom 0.007212 -0.000006 0.000008 12 Atom 0.008095 -0.000030 0.000288 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1083 -14.528 -5.184 -4.846 -0.0002 0.0007 1.0000 1 C(13) Bbb 0.0480 6.438 2.297 2.148 0.5349 0.8449 -0.0005 Bcc 0.0603 8.090 2.887 2.698 0.8449 -0.5349 0.0005 Baa -0.2446 -32.829 -11.714 -10.950 0.8659 0.5002 0.0000 2 C(13) Bbb -0.2274 -30.520 -10.890 -10.180 -0.5002 0.8659 -0.0008 Bcc 0.4721 63.348 22.604 21.131 -0.0004 0.0007 1.0000 Baa -0.1089 -14.609 -5.213 -4.873 -0.0007 0.0007 1.0000 3 C(13) Bbb 0.0482 6.474 2.310 2.159 0.9992 0.0406 0.0006 Bcc 0.0606 8.135 2.903 2.714 -0.0406 0.9992 -0.0007 Baa -0.1571 -21.079 -7.521 -7.031 -0.5328 0.8462 -0.0007 4 C(13) Bbb -0.1417 -19.013 -6.784 -6.342 0.8462 0.5328 0.0003 Bcc 0.2988 40.092 14.306 13.373 -0.0006 0.0004 1.0000 Baa -0.1562 -20.955 -7.477 -6.990 -0.4666 0.8845 -0.0003 5 C(13) Bbb -0.1407 -18.886 -6.739 -6.300 0.8845 0.4666 -0.0001 Bcc 0.2969 39.842 14.216 13.290 -0.0001 0.0004 1.0000 Baa -0.0064 -3.436 -1.226 -1.146 -0.0001 0.0005 1.0000 6 H(1) Bbb -0.0001 -0.047 -0.017 -0.016 0.0000 1.0000 -0.0005 Bcc 0.0065 3.483 1.243 1.162 1.0000 0.0000 0.0001 Baa -0.0319 -17.040 -6.080 -5.684 0.8661 0.4998 0.0000 7 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 -0.0007 0.0011 1.0000 Bcc 0.0349 18.596 6.636 6.203 -0.4998 0.8661 -0.0013 Baa -0.0064 -3.441 -1.228 -1.148 -0.0009 0.0005 1.0000 8 H(1) Bbb -0.0001 -0.042 -0.015 -0.014 0.8692 -0.4944 0.0010 Bcc 0.0065 3.483 1.243 1.162 0.4944 0.8692 0.0000 Baa -0.0221 -11.783 -4.205 -3.931 0.7802 -0.6255 0.0010 9 H(1) Bbb -0.0041 -2.211 -0.789 -0.738 -0.0010 0.0004 1.0000 Bcc 0.0262 13.995 4.994 4.668 0.6255 0.7802 0.0003 Baa -0.0161 -8.573 -3.059 -2.860 0.8655 0.5010 -0.0005 10 H(1) Bbb -0.0033 -1.740 -0.621 -0.580 -0.0003 0.0016 1.0000 Bcc 0.0193 10.312 3.680 3.440 -0.5010 0.8655 -0.0015 Baa -0.0220 -11.724 -4.184 -3.911 -0.1517 0.9884 -0.0005 11 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.0001 0.0005 1.0000 Bcc 0.0261 13.933 4.972 4.648 0.9884 0.1517 -0.0002 Baa -0.0814 -13.942 -4.975 -4.651 -0.4974 0.8675 -0.0012 12 B(11) Bbb -0.0627 -10.730 -3.829 -3.579 0.8675 0.4974 -0.0006 Bcc 0.1441 24.672 8.804 8.230 -0.0001 0.0013 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041299687 -0.001133307 -0.000034585 2 6 0.010294105 -0.018140679 0.000123899 3 6 0.021632253 0.035593414 -0.000071320 4 6 0.123216274 -0.005104139 0.000081095 5 6 -0.057170921 -0.108648407 0.000051883 6 1 0.006394745 0.004550521 -0.000000871 7 1 -0.003985135 0.006956304 -0.000043686 8 1 -0.007190780 -0.003264241 -0.000003348 9 1 0.004448826 -0.009620971 -0.000000908 10 1 -0.029902293 0.051802605 -0.000062363 11 1 0.006056190 -0.008695712 0.000017543 12 5 -0.032493577 0.055704613 -0.000057340 ------------------------------------------------------------------- Cartesian Forces: Max 0.123216274 RMS 0.034281334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118279096 RMS 0.025857957 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 0.02684 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=-7.21254846D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.06141339 RMS(Int)= 0.00081744 Iteration 2 RMS(Cart)= 0.00102958 RMS(Int)= 0.00006815 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.03014 0.00000 0.03825 0.03814 2.67461 R2 2.63584 -0.01401 0.00000 -0.02038 -0.02038 2.61546 R3 2.07796 -0.00714 0.00000 -0.01362 -0.01362 2.06434 R4 2.63562 0.03027 0.00000 0.03839 0.03828 2.67390 R5 2.07805 -0.00802 0.00000 -0.01530 -0.01530 2.06275 R6 2.63697 -0.01434 0.00000 -0.02090 -0.02090 2.61607 R7 2.07809 -0.00719 0.00000 -0.01372 -0.01372 2.06437 R8 2.07809 -0.00610 0.00000 -0.01165 -0.01165 2.06644 R9 2.63584 0.11828 0.00000 0.17769 0.17779 2.81363 R10 2.07795 -0.00606 0.00000 -0.01156 -0.01156 2.06639 R11 2.63643 0.11794 0.00000 0.17737 0.17747 2.81390 R12 2.07825 0.05981 0.00000 0.11418 0.11418 2.19243 A1 2.09437 0.00514 0.00000 0.00324 0.00314 2.09750 A2 2.09435 -0.00596 0.00000 -0.01303 -0.01298 2.08137 A3 2.09447 0.00082 0.00000 0.00979 0.00984 2.10431 A4 2.09455 0.02501 0.00000 0.04587 0.04566 2.14021 A5 2.09406 -0.01248 0.00000 -0.02285 -0.02274 2.07131 A6 2.09458 -0.01253 0.00000 -0.02302 -0.02292 2.07166 A7 2.09429 0.00513 0.00000 0.00322 0.00311 2.09741 A8 2.09462 -0.00596 0.00000 -0.01302 -0.01297 2.08165 A9 2.09427 0.00083 0.00000 0.00980 0.00985 2.10413 A10 2.09407 -0.00519 0.00000 -0.02535 -0.02540 2.06867 A11 2.09429 -0.00763 0.00000 -0.00990 -0.00980 2.08449 A12 2.09483 0.01282 0.00000 0.03525 0.03520 2.13003 A13 2.09453 -0.00519 0.00000 -0.02538 -0.02543 2.06911 A14 2.09440 -0.00768 0.00000 -0.01005 -0.00995 2.08445 A15 2.09426 0.01288 0.00000 0.03543 0.03538 2.12963 A16 2.09448 -0.01996 0.00000 -0.03238 -0.03216 2.06231 A17 2.09459 0.00996 0.00000 0.01612 0.01601 2.11061 A18 2.09411 0.01000 0.00000 0.01626 0.01615 2.11027 D1 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D2 3.14078 0.00001 0.00000 0.00015 0.00015 3.14093 D3 -3.14112 -0.00001 0.00000 -0.00013 -0.00013 -3.14125 D4 -0.00091 0.00002 0.00000 0.00017 0.00017 -0.00074 D5 3.14140 0.00001 0.00000 0.00008 0.00007 3.14148 D6 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D7 -0.00010 0.00001 0.00000 0.00005 0.00005 -0.00005 D8 -3.14124 0.00000 0.00000 -0.00003 -0.00003 -3.14127 D9 -0.00099 0.00002 0.00000 0.00021 0.00022 -0.00078 D10 3.14093 0.00001 0.00000 0.00013 0.00013 3.14106 D11 -3.14120 -0.00002 0.00000 -0.00009 -0.00009 -3.14129 D12 0.00072 -0.00003 0.00000 -0.00017 -0.00017 0.00055 D13 -3.14153 -0.00001 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00060 -0.00003 0.00000 -0.00016 -0.00016 0.00044 D15 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00024 D16 -3.14132 -0.00002 0.00000 -0.00008 -0.00008 -3.14140 D17 0.00023 -0.00001 0.00000 -0.00003 -0.00003 0.00020 D18 -3.14158 0.00001 0.00000 0.00008 0.00008 -3.14150 D19 -3.14083 -0.00002 0.00000 -0.00012 -0.00012 -3.14095 D20 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D21 -0.00066 0.00002 0.00000 0.00011 0.00010 -0.00055 D22 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D23 3.14138 0.00001 0.00000 0.00004 0.00004 3.14143 D24 0.00001 -0.00001 0.00000 -0.00007 -0.00007 -0.00005 Item Value Threshold Converged? Maximum Force 0.118279 0.000450 NO RMS Force 0.025858 0.000300 NO Maximum Displacement 0.209363 0.001800 NO RMS Displacement 0.061053 0.001200 NO Predicted change in Energy=-3.757432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413176 0.084021 0.000018 2 6 0 1.001800 0.116347 0.000106 3 6 0 1.737244 1.325173 -0.000015 4 6 0 1.076442 2.541648 -0.001157 5 6 0 -1.136065 1.264278 -0.000690 6 1 0 -0.925100 -0.881005 0.000447 7 1 0 1.547354 -0.829100 0.001308 8 1 0 2.828965 1.286165 0.000571 9 1 0 1.671419 3.459132 -0.001231 10 1 0 -0.992498 3.570255 -0.002730 11 1 0 -2.228117 1.208272 -0.000852 12 5 0 -0.412272 2.565584 -0.001686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415345 0.000000 3 C 2.482894 1.414969 0.000000 4 C 2.873829 2.426449 1.384367 0.000000 5 C 1.384043 2.426564 2.873954 2.554772 0.000000 6 H 1.092402 2.169713 3.457644 3.964937 2.155632 7 H 2.162746 1.091559 2.162626 3.403484 3.403376 8 H 3.457836 2.169563 1.092417 2.155824 3.965090 9 H 3.966977 3.409194 2.134975 1.093515 3.563614 10 H 3.534041 3.988322 3.534387 2.310530 2.310443 11 H 2.134936 3.409496 3.967084 3.563425 1.093487 12 B 2.481563 2.828138 2.481742 1.488907 1.489051 6 7 8 9 10 6 H 0.000000 7 H 2.472998 0.000000 8 H 4.334701 2.473232 0.000000 9 H 5.057540 4.290028 2.462053 0.000000 10 H 4.451772 5.079881 4.452040 2.666234 0.000000 11 H 2.462303 4.290113 5.057682 4.502527 2.665656 12 B 3.484533 3.919696 3.484614 2.267200 1.160184 11 12 11 H 0.000000 12 B 2.267065 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7409299 5.2734956 2.7486472 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 189.5717485666 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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(UB3LYP) = -218.950711538 A.U. after 16 cycles Convg = 0.3347D-08 -V/T = 2.0089 = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7755, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012085603 0.003219219 -0.000025662 2 6 0.003926005 -0.007078210 0.000090409 3 6 0.003274200 0.012351160 -0.000050606 4 6 0.038157402 -0.004271818 0.000043410 5 6 -0.015385641 -0.034986650 -0.000001465 6 1 0.003727596 0.001098135 0.000002704 7 1 -0.001200933 0.002105409 -0.000029579 8 1 -0.002829022 -0.002690022 -0.000000167 9 1 0.000764384 -0.003877179 -0.000005935 10 1 -0.009703318 0.016826413 -0.000021165 11 1 0.002963796 -0.002636453 0.000009264 12 5 -0.011608866 0.019939997 -0.000011208 ------------------------------------------------------------------- Cartesian Forces: Max 0.038157402 RMS 0.010925842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036086450 RMS 0.007953868 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= -3.56D-02 DEPred=-3.76D-02 R= 9.46D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.46D-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 0.02261 Eigenvalues --- 0.02405 0.02453 0.02570 0.02684 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.21936 0.22000 0.22104 0.33653 0.33717 Eigenvalues --- 0.33720 0.33722 0.33725 0.33970 0.41537 Eigenvalues --- 0.42410 0.46373 0.46464 0.46470 0.48652 RFO step: Lambda=-9.06285769D-04 EMin= 2.15308655D-02 Quartic linear search produced a step of 0.61787. Iteration 1 RMS(Cart)= 0.04304280 RMS(Int)= 0.00068492 Iteration 2 RMS(Cart)= 0.00088932 RMS(Int)= 0.00013310 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67461 0.00607 0.02357 -0.01259 0.01077 2.68538 R2 2.61546 -0.00512 -0.01259 -0.00279 -0.01539 2.60007 R3 2.06434 -0.00272 -0.00842 -0.00319 -0.01160 2.05274 R4 2.67390 0.00622 0.02365 -0.01217 0.01128 2.68518 R5 2.06275 -0.00242 -0.00945 -0.00058 -0.01003 2.05272 R6 2.61607 -0.00525 -0.01291 -0.00289 -0.01582 2.60026 R7 2.06437 -0.00273 -0.00848 -0.00318 -0.01166 2.05271 R8 2.06644 -0.00284 -0.00720 -0.00519 -0.01238 2.05406 R9 2.81363 0.03609 0.10985 -0.00008 0.10997 2.92360 R10 2.06639 -0.00282 -0.00714 -0.00519 -0.01233 2.05406 R11 2.81390 0.03601 0.10965 0.00006 0.10991 2.92381 R12 2.19243 0.01942 0.07055 0.01074 0.08129 2.27372 A1 2.09750 0.00324 0.00194 0.00974 0.01147 2.10897 A2 2.08137 -0.00448 -0.00802 -0.02619 -0.03410 2.04727 A3 2.10431 0.00124 0.00608 0.01645 0.02263 2.12695 A4 2.14021 0.00540 0.02821 -0.01554 0.01226 2.15247 A5 2.07131 -0.00269 -0.01405 0.00778 -0.00606 2.06525 A6 2.07166 -0.00271 -0.01416 0.00775 -0.00620 2.06546 A7 2.09741 0.00325 0.00192 0.00985 0.01156 2.10897 A8 2.08165 -0.00451 -0.00801 -0.02647 -0.03437 2.04728 A9 2.10413 0.00126 0.00609 0.01662 0.02281 2.12694 A10 2.06867 -0.00218 -0.01569 -0.01318 -0.02897 2.03970 A11 2.08449 -0.00135 -0.00606 0.00871 0.00285 2.08734 A12 2.13003 0.00352 0.02175 0.00447 0.02612 2.15615 A13 2.06911 -0.00220 -0.01571 -0.01341 -0.02922 2.03989 A14 2.08445 -0.00134 -0.00615 0.00882 0.00287 2.08732 A15 2.12963 0.00354 0.02186 0.00459 0.02635 2.15598 A16 2.06231 -0.00921 -0.01987 -0.02158 -0.04102 2.02130 A17 2.11061 0.00458 0.00989 0.01064 0.02031 2.13092 A18 2.11027 0.00462 0.00998 0.01094 0.02070 2.13097 D1 0.00041 -0.00001 -0.00009 -0.00089 -0.00098 -0.00057 D2 3.14093 0.00001 0.00009 0.00099 0.00109 -3.14117 D3 -3.14125 -0.00001 -0.00008 -0.00076 -0.00084 3.14109 D4 -0.00074 0.00002 0.00011 0.00112 0.00123 0.00049 D5 3.14148 0.00001 0.00005 0.00037 0.00039 -3.14132 D6 0.00026 0.00000 0.00000 -0.00011 -0.00012 0.00014 D7 -0.00005 0.00000 0.00003 0.00023 0.00025 0.00020 D8 -3.14127 0.00000 -0.00002 -0.00025 -0.00026 -3.14153 D9 -0.00078 0.00002 0.00013 0.00140 0.00155 0.00077 D10 3.14106 0.00001 0.00008 0.00088 0.00098 -3.14114 D11 -3.14129 -0.00001 -0.00005 -0.00047 -0.00053 3.14137 D12 0.00055 -0.00002 -0.00010 -0.00099 -0.00109 -0.00054 D13 -3.14158 0.00000 -0.00003 -0.00030 -0.00034 3.14126 D14 0.00044 -0.00001 -0.00010 -0.00086 -0.00095 -0.00051 D15 -0.00024 0.00000 0.00002 0.00022 0.00024 0.00000 D16 -3.14140 -0.00001 -0.00005 -0.00034 -0.00037 3.14142 D17 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D18 -3.14150 0.00001 0.00005 0.00037 0.00042 -3.14109 D19 -3.14095 -0.00001 -0.00007 -0.00067 -0.00074 3.14150 D20 0.00053 0.00000 0.00000 -0.00021 -0.00022 0.00031 D21 -0.00055 0.00001 0.00006 0.00058 0.00064 0.00009 D22 3.14115 0.00000 0.00000 0.00012 0.00012 3.14127 D23 3.14143 0.00000 0.00002 0.00010 0.00010 3.14153 D24 -0.00005 -0.00001 -0.00004 -0.00036 -0.00041 -0.00047 Item Value Threshold Converged? Maximum Force 0.036086 0.000450 NO RMS Force 0.007954 0.000300 NO Maximum Displacement 0.155336 0.001800 NO RMS Displacement 0.042785 0.001200 NO Predicted change in Energy=-3.458982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423110 0.082687 0.000095 2 6 0 0.997336 0.123902 0.000822 3 6 0 1.743272 1.333298 -0.000123 4 6 0 1.107920 2.553829 -0.000922 5 6 0 -1.162322 1.243142 -0.000928 6 1 0 -0.893112 -0.896630 0.000449 7 1 0 1.540333 -0.816892 0.001217 8 1 0 2.826366 1.250619 0.000124 9 1 0 1.741199 3.437256 -0.001302 10 1 0 -1.039682 3.652455 -0.002694 11 1 0 -2.244058 1.136688 -0.001172 12 5 0 -0.438145 2.610415 -0.001476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421044 0.000000 3 C 2.501447 1.420936 0.000000 4 C 2.906991 2.432442 1.375997 0.000000 5 C 1.375896 2.432452 2.906992 2.621431 0.000000 6 H 1.086261 2.148320 3.452984 3.988709 2.156641 7 H 2.159711 1.086250 2.159746 3.398344 3.398247 8 H 3.452992 2.148218 1.086245 2.156713 3.988695 9 H 3.992163 3.395828 2.103959 1.086962 3.639309 10 H 3.622625 4.074327 3.622613 2.412297 2.412433 11 H 2.103989 3.395935 3.992174 3.639237 1.086962 12 B 2.527774 2.871125 2.527768 1.547101 1.547213 6 7 8 9 10 6 H 0.000000 7 H 2.434751 0.000000 8 H 4.294786 2.434848 0.000000 9 H 5.071702 4.258888 2.441100 0.000000 10 H 4.551447 5.160577 4.551389 2.789195 0.000000 11 H 2.441197 4.258884 5.071703 4.601617 2.789195 12 B 3.536434 3.957375 3.536394 2.330924 1.203202 11 12 11 H 0.000000 12 B 2.330921 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6483645 5.1182864 2.6851384 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.8201553658 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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(UB3LYP) = -218.955977835 A.U. after 15 cycles Convg = 0.5201D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7754, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003634255 0.001786242 0.000025059 2 6 -0.000055188 0.000014723 -0.000092312 3 6 -0.003337252 -0.002178107 0.000049190 4 6 0.002472136 -0.000777241 -0.000004051 5 6 -0.000565452 -0.002516369 0.000020197 6 1 -0.001371956 -0.001072894 0.000005128 7 1 0.000572691 -0.000972168 0.000024696 8 1 0.001628384 0.000655444 0.000000446 9 1 -0.000353800 0.002114571 -0.000006812 10 1 0.001765827 -0.003072781 0.000013296 11 1 -0.001648846 0.001351393 -0.000012436 12 5 -0.002740799 0.004667187 -0.000022403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667187 RMS 0.001700066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003544032 RMS 0.000913897 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= -5.27D-03 DEPred=-3.46D-03 R= 1.52D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1246D-01 Trust test= 1.52D+00 RLast= 2.04D-01 DXMaxT set to 6.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02260 Eigenvalues --- 0.02415 0.02463 0.02562 0.02684 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.21812 0.22000 0.22071 0.31240 0.33718 Eigenvalues --- 0.33721 0.33724 0.33730 0.33979 0.35936 Eigenvalues --- 0.42497 0.45013 0.46443 0.46467 0.46534 RFO step: Lambda=-1.59343628D-04 EMin= 2.15294794D-02 Quartic linear search produced a step of -0.03824. Iteration 1 RMS(Cart)= 0.00437124 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68538 -0.00021 -0.00041 -0.00006 -0.00047 2.68492 R2 2.60007 0.00111 0.00059 0.00173 0.00232 2.60239 R3 2.05274 0.00156 0.00044 0.00406 0.00450 2.05724 R4 2.68518 -0.00016 -0.00043 0.00005 -0.00037 2.68481 R5 2.05272 0.00113 0.00038 0.00287 0.00325 2.05597 R6 2.60026 0.00111 0.00060 0.00171 0.00231 2.60257 R7 2.05271 0.00157 0.00045 0.00410 0.00454 2.05725 R8 2.05406 0.00151 0.00047 0.00391 0.00438 2.05844 R9 2.92360 0.00113 -0.00420 0.00658 0.00237 2.92597 R10 2.05406 0.00151 0.00047 0.00389 0.00437 2.05842 R11 2.92381 0.00110 -0.00420 0.00650 0.00229 2.92610 R12 2.27372 -0.00354 -0.00311 -0.00729 -0.01040 2.26333 A1 2.10897 0.00098 -0.00044 0.00440 0.00397 2.11294 A2 2.04727 0.00031 0.00130 0.00185 0.00315 2.05042 A3 2.12695 -0.00129 -0.00087 -0.00625 -0.00712 2.11983 A4 2.15247 -0.00084 -0.00047 -0.00370 -0.00416 2.14831 A5 2.06525 0.00042 0.00023 0.00186 0.00209 2.06734 A6 2.06546 0.00042 0.00024 0.00184 0.00207 2.06753 A7 2.10897 0.00097 -0.00044 0.00435 0.00391 2.11288 A8 2.04728 0.00031 0.00131 0.00179 0.00310 2.05038 A9 2.12694 -0.00127 -0.00087 -0.00614 -0.00702 2.11992 A10 2.03970 0.00178 0.00111 0.00943 0.01054 2.05024 A11 2.08734 -0.00045 -0.00011 -0.00170 -0.00181 2.08552 A12 2.15615 -0.00133 -0.00100 -0.00774 -0.00873 2.14742 A13 2.03989 0.00178 0.00112 0.00947 0.01059 2.05047 A14 2.08732 -0.00045 -0.00011 -0.00172 -0.00183 2.08549 A15 2.15598 -0.00133 -0.00101 -0.00775 -0.00875 2.14722 A16 2.02130 -0.00020 0.00157 -0.00164 -0.00008 2.02122 A17 2.13092 0.00010 -0.00078 0.00080 0.00002 2.13094 A18 2.13097 0.00010 -0.00079 0.00084 0.00005 2.13103 D1 -0.00057 0.00002 0.00004 0.00073 0.00076 0.00019 D2 -3.14117 -0.00001 -0.00004 -0.00049 -0.00053 3.14148 D3 3.14109 0.00001 0.00003 0.00066 0.00069 -3.14141 D4 0.00049 -0.00001 -0.00005 -0.00056 -0.00061 -0.00012 D5 -3.14132 -0.00001 -0.00002 -0.00034 -0.00035 3.14152 D6 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D7 0.00020 -0.00001 -0.00001 -0.00026 -0.00027 -0.00007 D8 -3.14153 0.00000 0.00001 -0.00005 -0.00004 -3.14157 D9 0.00077 -0.00002 -0.00006 -0.00091 -0.00097 -0.00020 D10 -3.14114 -0.00001 -0.00004 -0.00056 -0.00060 3.14145 D11 3.14137 0.00001 0.00002 0.00031 0.00032 -3.14149 D12 -0.00054 0.00001 0.00004 0.00066 0.00070 0.00016 D13 3.14126 0.00001 0.00001 0.00041 0.00042 -3.14150 D14 -0.00051 0.00001 0.00004 0.00047 0.00051 0.00000 D15 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00003 D16 3.14142 0.00000 0.00001 0.00010 0.00011 3.14153 D17 0.00010 0.00000 0.00000 0.00009 0.00009 0.00020 D18 -3.14109 -0.00001 -0.00002 -0.00022 -0.00023 -3.14132 D19 3.14150 0.00000 0.00003 0.00016 0.00018 -3.14150 D20 0.00031 0.00000 0.00001 -0.00015 -0.00014 0.00017 D21 0.00009 -0.00001 -0.00002 -0.00027 -0.00029 -0.00020 D22 3.14127 0.00000 0.00000 0.00004 0.00004 3.14131 D23 3.14153 0.00000 0.00000 -0.00003 -0.00004 3.14149 D24 -0.00047 0.00001 0.00002 0.00027 0.00029 -0.00018 Item Value Threshold Converged? Maximum Force 0.003544 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.015314 0.001800 NO RMS Displacement 0.004372 0.001200 NO Predicted change in Energy=-8.577436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420799 0.081932 0.000075 2 6 0 0.999482 0.120173 0.000365 3 6 0 1.742807 1.330945 -0.000028 4 6 0 1.109141 2.553730 -0.000964 5 6 0 -1.162853 1.242030 -0.000843 6 1 0 -0.896969 -0.897051 0.000601 7 1 0 1.543339 -0.822112 0.001203 8 1 0 2.828712 1.253702 0.000382 9 1 0 1.736041 3.444530 -0.001312 10 1 0 -1.036955 3.647689 -0.002696 11 1 0 -2.247775 1.144792 -0.001093 12 5 0 -0.438175 2.610411 -0.001601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420796 0.000000 3 C 2.498244 1.420739 0.000000 4 C 2.906975 2.436028 1.377221 0.000000 5 C 1.377124 2.436033 2.907020 2.623454 0.000000 6 H 1.088644 2.152039 3.454328 3.991538 2.155543 7 H 2.162206 1.087972 2.162277 3.403652 3.403551 8 H 3.454326 2.151969 1.088649 2.155691 3.991582 9 H 3.994875 3.404978 2.113597 1.089279 3.640686 10 H 3.618602 4.073139 3.618617 2.408833 2.408952 11 H 2.113649 3.405074 3.994922 3.640604 1.089272 12 B 2.528539 2.875439 2.528580 1.548354 1.548426 6 7 8 9 10 6 H 0.000000 7 H 2.441459 0.000000 8 H 4.301911 2.441555 0.000000 9 H 5.077605 4.270993 2.448196 0.000000 10 H 4.546897 5.161110 4.546930 2.780429 0.000000 11 H 2.448224 4.270979 5.077656 4.599956 2.780393 12 B 3.537341 3.963410 3.537403 2.328728 1.197700 11 12 11 H 0.000000 12 B 2.328667 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6350799 5.1187667 2.6822643 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7046165322 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5126 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(UB3LYP) = -218.956079248 A.U. after 11 cycles Convg = 0.5868D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527846 0.000437346 -0.000005541 2 6 -0.000108108 0.000157354 0.000025164 3 6 -0.000631133 -0.000191656 -0.000009124 4 6 0.001519196 -0.000575823 -0.000002852 5 6 -0.000261993 -0.001588577 -0.000004066 6 1 -0.000168969 0.000022672 -0.000002108 7 1 -0.000082809 0.000163085 -0.000006772 8 1 0.000062457 0.000169492 -0.000000337 9 1 -0.000360516 0.000067421 0.000002414 10 1 0.000526661 -0.000926349 0.000002990 11 1 0.000124278 0.000327930 0.000002442 12 5 -0.001146910 0.001937105 -0.000002209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937105 RMS 0.000594650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001065575 RMS 0.000256661 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-04 DEPred=-8.58D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 2.80D-02 DXNew= 1.0300D+00 8.3984D-02 Trust test= 1.18D+00 RLast= 2.80D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02259 Eigenvalues --- 0.02412 0.02460 0.02562 0.02684 0.13387 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.21628 0.22000 0.22277 0.30494 0.31916 Eigenvalues --- 0.33721 0.33721 0.33730 0.33821 0.36227 Eigenvalues --- 0.42492 0.45073 0.46455 0.46468 0.48832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.27629831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19905 -0.19905 Iteration 1 RMS(Cart)= 0.00084990 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68492 -0.00031 -0.00009 -0.00082 -0.00091 2.68401 R2 2.60239 -0.00041 0.00046 -0.00146 -0.00100 2.60139 R3 2.05724 0.00005 0.00090 -0.00049 0.00041 2.05765 R4 2.68481 -0.00029 -0.00007 -0.00077 -0.00085 2.68396 R5 2.05597 -0.00018 0.00065 -0.00115 -0.00050 2.05546 R6 2.60257 -0.00042 0.00046 -0.00149 -0.00103 2.60154 R7 2.05725 0.00005 0.00090 -0.00050 0.00040 2.05765 R8 2.05844 -0.00015 0.00087 -0.00121 -0.00034 2.05810 R9 2.92597 0.00072 0.00047 0.00211 0.00258 2.92855 R10 2.05842 -0.00015 0.00087 -0.00121 -0.00034 2.05808 R11 2.92610 0.00070 0.00046 0.00207 0.00253 2.92863 R12 2.26333 -0.00107 -0.00207 -0.00206 -0.00413 2.25920 A1 2.11294 0.00015 0.00079 0.00001 0.00080 2.11374 A2 2.05042 0.00010 0.00063 0.00052 0.00115 2.05157 A3 2.11983 -0.00025 -0.00142 -0.00053 -0.00195 2.11788 A4 2.14831 0.00013 -0.00083 0.00077 -0.00006 2.14825 A5 2.06734 -0.00006 0.00042 -0.00037 0.00004 2.06738 A6 2.06753 -0.00006 0.00041 -0.00039 0.00002 2.06756 A7 2.11288 0.00015 0.00078 0.00001 0.00078 2.11367 A8 2.05038 0.00010 0.00062 0.00049 0.00111 2.05149 A9 2.11992 -0.00024 -0.00140 -0.00049 -0.00189 2.11803 A10 2.05024 0.00036 0.00210 0.00096 0.00306 2.05330 A11 2.08552 -0.00005 -0.00036 0.00027 -0.00009 2.08544 A12 2.14742 -0.00031 -0.00174 -0.00123 -0.00297 2.14445 A13 2.05047 0.00036 0.00211 0.00095 0.00306 2.05353 A14 2.08549 -0.00005 -0.00036 0.00027 -0.00009 2.08540 A15 2.14722 -0.00031 -0.00174 -0.00122 -0.00297 2.14426 A16 2.02122 -0.00032 -0.00002 -0.00132 -0.00134 2.01988 A17 2.13094 0.00016 0.00000 0.00064 0.00065 2.13159 A18 2.13103 0.00017 0.00001 0.00068 0.00069 2.13172 D1 0.00019 0.00000 0.00015 -0.00036 -0.00021 -0.00001 D2 3.14148 0.00000 -0.00011 0.00021 0.00011 3.14159 D3 -3.14141 0.00000 0.00014 -0.00032 -0.00018 -3.14159 D4 -0.00012 0.00000 -0.00012 0.00026 0.00013 0.00002 D5 3.14152 0.00000 -0.00007 0.00020 0.00013 -3.14153 D6 0.00002 0.00000 -0.00002 0.00008 0.00006 0.00008 D7 -0.00007 0.00000 -0.00005 0.00016 0.00011 0.00004 D8 -3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14154 D9 -0.00020 0.00000 -0.00019 0.00040 0.00021 0.00000 D10 3.14145 0.00000 -0.00012 0.00026 0.00014 3.14159 D11 -3.14149 0.00000 0.00006 -0.00017 -0.00011 3.14158 D12 0.00016 0.00000 0.00014 -0.00031 -0.00017 -0.00002 D13 -3.14150 0.00000 0.00008 -0.00023 -0.00015 3.14154 D14 0.00000 0.00000 0.00010 -0.00016 -0.00005 -0.00006 D15 0.00003 0.00000 0.00001 -0.00008 -0.00008 -0.00004 D16 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 D17 0.00020 0.00000 0.00002 -0.00010 -0.00008 0.00011 D18 -3.14132 0.00000 -0.00005 -0.00005 -0.00010 -3.14142 D19 -3.14150 0.00000 0.00004 -0.00002 0.00002 -3.14148 D20 0.00017 0.00000 -0.00003 0.00003 0.00000 0.00017 D21 -0.00020 0.00000 -0.00006 0.00014 0.00008 -0.00012 D22 3.14131 0.00000 0.00001 0.00009 0.00010 3.14141 D23 3.14149 0.00000 -0.00001 0.00001 0.00000 3.14149 D24 -0.00018 0.00000 0.00006 -0.00004 0.00002 -0.00016 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.002620 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-7.849167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420232 0.081831 0.000068 2 6 0 0.999569 0.120012 0.000486 3 6 0 1.742622 1.330426 -0.000046 4 6 0 1.110130 2.553203 -0.001011 5 6 0 -1.162893 1.240914 -0.000880 6 1 0 -0.897654 -0.896785 0.000543 7 1 0 1.543302 -0.822037 0.001239 8 1 0 2.828829 1.254403 0.000345 9 1 0 1.734874 3.445299 -0.001328 10 1 0 -1.036181 3.646361 -0.002620 11 1 0 -2.247856 1.146178 -0.001103 12 5 0 -0.438513 2.610964 -0.001604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420315 0.000000 3 C 2.497384 1.420292 0.000000 4 C 2.906835 2.435702 1.376674 0.000000 5 C 1.376597 2.435706 2.906894 2.624640 0.000000 6 H 1.088862 2.152518 3.454204 3.991693 2.154091 7 H 2.161583 1.087705 2.161672 3.402923 3.402831 8 H 3.454175 2.152448 1.088863 2.154253 3.991744 9 H 3.994672 3.405615 2.114888 1.089101 3.640929 10 H 3.617358 4.071784 3.617363 2.408661 2.408783 11 H 2.114957 3.405699 3.994729 3.640850 1.089091 12 B 2.529200 2.876270 2.529255 1.549720 1.549763 6 7 8 9 10 6 H 0.000000 7 H 2.442100 0.000000 8 H 4.302823 2.442168 0.000000 9 H 5.077785 4.271635 2.448829 0.000000 10 H 4.545259 5.159489 4.545302 2.778340 0.000000 11 H 2.448825 4.271621 5.077838 4.598706 2.778322 12 B 3.537671 3.963974 3.537765 2.328030 1.195515 11 12 11 H 0.000000 12 B 2.327944 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6349282 5.1182623 2.6820915 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7099570992 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 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(UB3LYP) = -218.956087711 A.U. after 9 cycles Convg = 0.9844D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036957 -0.000126702 0.000002054 2 6 -0.000038984 0.000064610 -0.000004373 3 6 0.000129829 -0.000010852 0.000001482 4 6 0.000128720 -0.000046059 0.000001283 5 6 -0.000022162 -0.000133175 -0.000000079 6 1 0.000058903 0.000039425 0.000000708 7 1 0.000002315 0.000014325 0.000000843 8 1 -0.000063753 -0.000015078 0.000000814 9 1 -0.000040637 -0.000024636 -0.000002154 10 1 0.000042734 -0.000090644 0.000001633 11 1 0.000042794 0.000003547 -0.000001998 12 5 -0.000202802 0.000325239 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325239 RMS 0.000082936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150435 RMS 0.000042535 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.46D-06 DEPred=-7.85D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 9.22D-03 DXNew= 1.0300D+00 2.7669D-02 Trust test= 1.08D+00 RLast= 9.22D-03 DXMaxT set to 6.12D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02157 0.02259 Eigenvalues --- 0.02411 0.02458 0.02562 0.02684 0.13348 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.21269 0.22000 0.22735 0.29197 0.31426 Eigenvalues --- 0.33721 0.33721 0.33736 0.33844 0.35883 Eigenvalues --- 0.42492 0.45158 0.46455 0.46468 0.49194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.91798466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13288 -0.15722 0.02434 Iteration 1 RMS(Cart)= 0.00017166 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68401 -0.00003 -0.00011 0.00001 -0.00010 2.68390 R2 2.60139 0.00003 -0.00019 0.00025 0.00006 2.60145 R3 2.05765 -0.00006 -0.00005 -0.00011 -0.00017 2.05748 R4 2.68396 -0.00002 -0.00010 0.00002 -0.00009 2.68388 R5 2.05546 -0.00001 -0.00015 0.00012 -0.00002 2.05544 R6 2.60154 0.00002 -0.00019 0.00024 0.00005 2.60158 R7 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R8 2.05810 -0.00004 -0.00015 0.00003 -0.00012 2.05798 R9 2.92855 0.00015 0.00029 0.00029 0.00057 2.92912 R10 2.05808 -0.00004 -0.00015 0.00003 -0.00012 2.05796 R11 2.92863 0.00014 0.00028 0.00027 0.00055 2.92918 R12 2.25920 -0.00010 -0.00030 -0.00012 -0.00042 2.25878 A1 2.11374 -0.00002 0.00001 -0.00009 -0.00008 2.11366 A2 2.05157 -0.00002 0.00008 -0.00019 -0.00011 2.05145 A3 2.11788 0.00004 -0.00009 0.00028 0.00020 2.11807 A4 2.14825 0.00006 0.00009 0.00011 0.00020 2.14845 A5 2.06738 -0.00003 -0.00005 -0.00005 -0.00009 2.06729 A6 2.06756 -0.00003 -0.00005 -0.00006 -0.00010 2.06745 A7 2.11367 -0.00002 0.00001 -0.00009 -0.00008 2.11358 A8 2.05149 -0.00002 0.00007 -0.00020 -0.00012 2.05136 A9 2.11803 0.00004 -0.00008 0.00029 0.00021 2.11824 A10 2.05330 -0.00001 0.00015 -0.00008 0.00007 2.05337 A11 2.08544 0.00004 0.00003 0.00020 0.00023 2.08567 A12 2.14445 -0.00003 -0.00018 -0.00012 -0.00030 2.14415 A13 2.05353 -0.00001 0.00015 -0.00009 0.00006 2.05359 A14 2.08540 0.00004 0.00003 0.00020 0.00023 2.08563 A15 2.14426 -0.00003 -0.00018 -0.00011 -0.00029 2.14396 A16 2.01988 -0.00010 -0.00018 -0.00032 -0.00050 2.01938 A17 2.13159 0.00005 0.00009 0.00015 0.00024 2.13183 A18 2.13172 0.00005 0.00009 0.00017 0.00026 2.13198 D1 -0.00001 0.00000 -0.00005 0.00009 0.00004 0.00003 D2 3.14159 0.00000 0.00003 -0.00004 -0.00001 3.14158 D3 -3.14159 0.00000 -0.00004 0.00007 0.00003 -3.14155 D4 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D5 -3.14153 0.00000 0.00003 -0.00008 -0.00005 -3.14158 D6 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00003 D7 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00000 D8 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D9 0.00000 0.00000 0.00005 -0.00009 -0.00004 -0.00003 D10 3.14159 0.00000 0.00003 -0.00006 -0.00003 3.14156 D11 3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14158 D12 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00001 D13 3.14154 0.00000 -0.00003 0.00008 0.00005 3.14159 D14 -0.00006 0.00000 -0.00002 0.00005 0.00003 -0.00003 D15 -0.00004 0.00000 -0.00001 0.00005 0.00004 0.00000 D16 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D17 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00009 D18 -3.14142 0.00000 -0.00001 -0.00002 -0.00002 -3.14144 D19 -3.14148 0.00000 0.00000 -0.00005 -0.00005 -3.14153 D20 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D21 -0.00012 0.00000 0.00002 0.00001 0.00003 -0.00009 D22 3.14141 0.00000 0.00001 0.00002 0.00003 3.14144 D23 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D24 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00013 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.920457D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4203 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3766 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0889 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4203 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3767 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0889 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5497 -DE/DX = 0.0002 ! ! R10 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5498 -DE/DX = 0.0001 ! ! R12 R(10,12) 1.1955 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.1085 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.5461 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.3454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0855 -DE/DX = 0.0001 ! ! A5 A(1,2,7) 118.4523 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.4622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1043 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.5415 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.3542 -DE/DX = 0.0 ! ! A10 A(3,4,9) 117.6454 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.4867 -DE/DX = 0.0 ! ! A12 A(9,4,12) 122.8679 -DE/DX = 0.0 ! ! A13 A(1,5,11) 117.6587 -DE/DX = 0.0 ! ! A14 A(1,5,12) 119.4845 -DE/DX = 0.0 ! ! A15 A(11,5,12) 122.8568 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.7305 -DE/DX = -0.0001 ! ! A17 A(4,12,10) 122.1311 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.1384 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -0.0008 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9999 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9996 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -179.9966 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 0.0044 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0021 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -179.9968 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9997 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.001 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.9969 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -0.0033 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0026 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 179.9972 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0065 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -179.99 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -179.9937 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0097 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0071 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 179.9895 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 179.994 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420232 0.081831 0.000068 2 6 0 0.999569 0.120012 0.000486 3 6 0 1.742622 1.330426 -0.000046 4 6 0 1.110130 2.553203 -0.001011 5 6 0 -1.162893 1.240914 -0.000880 6 1 0 -0.897654 -0.896785 0.000543 7 1 0 1.543302 -0.822037 0.001239 8 1 0 2.828829 1.254403 0.000345 9 1 0 1.734874 3.445299 -0.001328 10 1 0 -1.036181 3.646361 -0.002620 11 1 0 -2.247856 1.146178 -0.001103 12 5 0 -0.438513 2.610964 -0.001604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420315 0.000000 3 C 2.497384 1.420292 0.000000 4 C 2.906835 2.435702 1.376674 0.000000 5 C 1.376597 2.435706 2.906894 2.624640 0.000000 6 H 1.088862 2.152518 3.454204 3.991693 2.154091 7 H 2.161583 1.087705 2.161672 3.402923 3.402831 8 H 3.454175 2.152448 1.088863 2.154253 3.991744 9 H 3.994672 3.405615 2.114888 1.089101 3.640929 10 H 3.617358 4.071784 3.617363 2.408661 2.408783 11 H 2.114957 3.405699 3.994729 3.640850 1.089091 12 B 2.529200 2.876270 2.529255 1.549720 1.549763 6 7 8 9 10 6 H 0.000000 7 H 2.442100 0.000000 8 H 4.302823 2.442168 0.000000 9 H 5.077785 4.271635 2.448829 0.000000 10 H 4.545259 5.159489 4.545302 2.778340 0.000000 11 H 2.448825 4.271621 5.077838 4.598706 2.778322 12 B 3.537671 3.963974 3.537765 2.328030 1.195515 11 12 11 H 0.000000 12 B 2.327944 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6349282 5.1182623 2.6820915 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.22003 -10.19741 -10.19740 -10.17894 -10.17892 Alpha occ. eigenvalues -- -6.72464 -0.83213 -0.74551 -0.69005 -0.58555 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31204 -0.30616 -0.26275 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00466 -0.00218 0.08921 0.13955 0.14120 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18264 0.21272 0.25366 Alpha virt. eigenvalues -- 0.27655 0.30455 0.30587 0.41026 0.41183 Alpha virt. eigenvalues -- 0.45788 0.47790 0.53588 0.54619 0.56884 Alpha virt. eigenvalues -- 0.57850 0.58195 0.59144 0.60579 0.60918 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78718 0.81152 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91547 Alpha virt. eigenvalues -- 0.92863 0.95361 0.98564 1.04893 1.07674 Alpha virt. eigenvalues -- 1.08033 1.15411 1.16852 1.18083 1.28942 Alpha virt. eigenvalues -- 1.33691 1.34702 1.39581 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54273 1.58654 1.61488 1.79238 1.83723 Alpha virt. eigenvalues -- 1.83859 1.86172 1.89282 1.89878 1.93393 Alpha virt. eigenvalues -- 1.96688 1.98083 2.06677 2.11307 2.23054 Alpha virt. eigenvalues -- 2.25434 2.28808 2.29376 2.32867 2.33644 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40340 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51694 2.54606 2.55884 2.60202 Alpha virt. eigenvalues -- 2.66968 2.70932 2.71209 2.92310 2.98871 Alpha virt. eigenvalues -- 3.02710 3.13404 3.23096 3.23384 3.29932 Alpha virt. eigenvalues -- 3.40009 3.48264 3.62577 3.84352 4.14756 Alpha virt. eigenvalues -- 4.20493 4.36349 4.45760 4.71877 Beta occ. eigenvalues -- -10.21353 -10.19929 -10.19928 -10.17526 -10.17525 Beta occ. eigenvalues -- -6.72255 -0.82433 -0.74287 -0.67419 -0.57941 Beta occ. eigenvalues -- -0.53447 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33725 -0.30978 -0.30118 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01376 0.02612 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16333 0.17384 0.18543 0.22171 Beta virt. eigenvalues -- 0.25603 0.28102 0.30622 0.31143 0.41418 Beta virt. eigenvalues -- 0.41483 0.47428 0.48121 0.54008 0.55856 Beta virt. eigenvalues -- 0.57188 0.58648 0.58998 0.59578 0.60646 Beta virt. eigenvalues -- 0.61611 0.65793 0.66808 0.73757 0.79102 Beta virt. eigenvalues -- 0.81490 0.82621 0.84431 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92995 0.95639 0.98748 1.05634 Beta virt. eigenvalues -- 1.07873 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29533 1.34532 1.36063 1.39868 1.40846 Beta virt. eigenvalues -- 1.42276 1.55524 1.59073 1.62791 1.79668 Beta virt. eigenvalues -- 1.84007 1.85245 1.86824 1.90134 1.90250 Beta virt. eigenvalues -- 1.94590 1.97395 1.98629 2.06815 2.13212 Beta virt. eigenvalues -- 2.23906 2.25941 2.29436 2.29719 2.33201 Beta virt. eigenvalues -- 2.33959 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45784 2.48011 2.52553 2.54791 2.56937 Beta virt. eigenvalues -- 2.60682 2.67447 2.71232 2.71809 2.92405 Beta virt. eigenvalues -- 2.99137 3.02963 3.13502 3.23133 3.23463 Beta virt. eigenvalues -- 3.30070 3.40285 3.48341 3.63265 3.84588 Beta virt. eigenvalues -- 4.15543 4.20619 4.37207 4.46282 4.72514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820841 0.487837 -0.048163 -0.023665 0.577990 0.365547 2 C 0.487837 4.937146 0.487891 -0.034457 -0.034474 -0.053775 3 C -0.048163 0.487891 4.820883 0.577942 -0.023647 0.005161 4 C -0.023665 -0.034457 0.577942 4.867260 -0.022281 -0.000033 5 C 0.577990 -0.034474 -0.023647 -0.022281 4.867102 -0.041889 6 H 0.365547 -0.053775 0.005161 -0.000033 -0.041889 0.647774 7 H -0.042425 0.367125 -0.042421 0.005093 0.005094 -0.006598 8 H 0.005160 -0.053773 0.365547 -0.041877 -0.000033 -0.000146 9 H 0.000410 0.006685 -0.034573 0.356893 0.002430 0.000011 10 H 0.001237 0.001037 0.001237 -0.024647 -0.024635 -0.000127 11 H -0.034571 0.006686 0.000409 0.002432 0.356894 -0.010424 12 B -0.025899 -0.055611 -0.025909 0.472443 0.472516 0.006730 7 8 9 10 11 12 1 C -0.042425 0.005160 0.000410 0.001237 -0.034571 -0.025899 2 C 0.367125 -0.053773 0.006685 0.001037 0.006686 -0.055611 3 C -0.042421 0.365547 -0.034573 0.001237 0.000409 -0.025909 4 C 0.005093 -0.041877 0.356893 -0.024647 0.002432 0.472443 5 C 0.005094 -0.000033 0.002430 -0.024635 0.356894 0.472516 6 H -0.006598 -0.000146 0.000011 -0.000127 -0.010424 0.006730 7 H 0.622308 -0.006596 -0.000199 0.000007 -0.000198 0.000521 8 H -0.006596 0.647741 -0.010423 -0.000127 0.000011 0.006728 9 H -0.000199 -0.010423 0.642240 -0.001682 -0.000077 -0.044248 10 H 0.000007 -0.000127 -0.001682 0.753325 -0.001683 0.374371 11 H -0.000198 0.000011 -0.000077 -0.001683 0.642261 -0.044269 12 B 0.000521 0.006728 -0.044248 0.374371 -0.044269 3.722083 Mulliken atomic charges: 1 1 C -0.084298 2 C -0.062316 3 C -0.084355 4 C -0.135103 5 C -0.135067 6 H 0.087769 7 H 0.098290 8 H 0.087788 9 H 0.082533 10 H -0.078313 11 H 0.082530 12 B 0.140544 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003470 2 C 0.035974 3 C 0.003432 4 C -0.052570 5 C -0.052537 12 B 0.062231 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157502 0.013550 0.000511 -0.000526 -0.018661 0.001389 2 C 0.013550 0.510955 0.013544 -0.014037 -0.014036 -0.000468 3 C 0.000511 0.013544 -0.157588 -0.018659 -0.000523 0.000032 4 C -0.000526 -0.014037 -0.018659 0.290143 -0.000571 -0.000047 5 C -0.018661 -0.014036 -0.000523 -0.000571 0.289934 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003339 7 H 0.000447 0.002280 0.000448 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000061 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000024 -0.000571 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000332 12 B -0.004853 -0.010752 -0.004852 0.049636 0.049632 0.000070 7 8 9 10 11 12 1 C 0.000447 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002280 -0.000468 -0.000023 -0.000037 -0.000023 -0.010752 3 C 0.000448 0.001389 0.000576 0.000024 -0.000068 -0.004852 4 C -0.000090 -0.000061 0.002366 -0.000571 0.000072 0.049636 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049632 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000332 0.000070 7 H -0.026208 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003343 0.000332 0.000003 -0.000001 0.000070 9 H 0.000006 0.000332 -0.017996 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018276 0.000060 0.005435 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017984 0.000165 12 B -0.000011 0.000070 0.000167 0.005435 0.000165 0.186145 Mulliken atomic spin densities: 1 1 C -0.165081 2 C 0.500484 3 C -0.165166 4 C 0.307655 5 C 0.307445 6 H 0.004762 7 H -0.022867 8 H 0.004765 9 H -0.014505 10 H -0.013846 11 H -0.014497 12 B 0.270851 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 740.7757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8672 Y= -1.5020 Z= 0.0013 Tot= 1.7344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6348 YY= -38.6383 ZZ= -37.5176 XY= 1.9881 XZ= 0.0003 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6288 YY= -2.3747 ZZ= -1.2540 XY= 1.9881 XZ= 0.0003 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4656 YYY= -157.5327 ZZZ= 0.0553 XYY= -1.1878 XXY= -46.5434 XXZ= 0.0211 XZZ= -11.6727 YZZ= -49.2412 YYZ= 0.0297 XYZ= -0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.5236 YYYY= -759.8846 ZZZZ= -39.3316 XXXY= -35.0156 XXXZ= -0.0209 YYYX= -7.5942 YYYZ= 0.2088 ZZZX= -0.0290 ZZZY= 0.1678 XXYY= -171.6811 XXZZ= -68.4257 YYZZ= -127.3436 XXYZ= 0.0560 YYXZ= -0.0322 ZZXY= -17.1184 N-N= 1.877099570992D+02 E-N=-1.315992945070D+03 KE= 3.246678495738D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.31626 -9.74712 -9.11172 2 C(13) 0.05177 58.19998 20.76720 19.41342 3 C(13) -0.02431 -27.32822 -9.75139 -9.11571 4 C(13) 0.02394 26.91340 9.60337 8.97734 5 C(13) 0.02392 26.88823 9.59439 8.96895 6 H(1) 0.00151 6.76161 2.41271 2.25543 7 H(1) -0.00732 -32.73177 -11.67951 -10.91814 8 H(1) 0.00151 6.76649 2.41445 2.25706 9 H(1) -0.00452 -20.19778 -7.20707 -6.73725 10 H(1) -0.00329 -14.71501 -5.25068 -4.90840 11 H(1) -0.00452 -20.18552 -7.20270 -6.73317 12 B(11) 0.00951 13.63509 4.86534 4.54818 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.062730 0.056838 -0.119568 2 Atom -0.251655 -0.243171 0.494826 3 Atom 0.052619 0.067014 -0.119633 4 Atom -0.148233 -0.149678 0.297911 5 Atom -0.143305 -0.154402 0.297708 6 Atom 0.007751 -0.001279 -0.006473 7 Atom -0.016671 0.018800 -0.002129 8 Atom 0.000847 0.005626 -0.006474 9 Atom -0.000639 0.003675 -0.003036 10 Atom -0.005361 0.008988 -0.003627 11 Atom 0.023020 -0.019986 -0.003035 12 Atom -0.060166 -0.064914 0.125080 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006609 0.000062 -0.000117 2 Atom -0.007347 -0.000231 0.000466 3 Atom -0.000755 0.000057 -0.000122 4 Atom 0.006823 -0.000144 0.000261 5 Atom 0.004038 -0.000115 0.000273 6 Atom -0.000149 0.000005 -0.000003 7 Atom -0.030703 0.000015 -0.000023 8 Atom 0.003836 0.000000 -0.000007 9 Atom 0.023594 -0.000012 0.000005 10 Atom -0.012428 0.000010 -0.000017 11 Atom 0.009916 -0.000001 0.000013 12 Atom 0.004102 -0.000079 0.000157 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.045 -5.725 -5.352 -0.0003 0.0007 1.0000 1 C(13) Bbb 0.0525 7.051 2.516 2.352 0.5445 0.8388 -0.0004 Bcc 0.0670 8.993 3.209 3.000 0.8388 -0.5445 0.0006 Baa -0.2559 -34.339 -12.253 -11.454 0.8660 0.5000 0.0000 2 C(13) Bbb -0.2389 -32.062 -11.441 -10.695 -0.5000 0.8660 -0.0007 Bcc 0.4948 66.401 23.694 22.149 -0.0003 0.0006 1.0000 Baa -0.1196 -16.054 -5.728 -5.355 -0.0003 0.0007 1.0000 3 C(13) Bbb 0.0526 7.056 2.518 2.353 0.9986 0.0523 0.0003 Bcc 0.0671 8.998 3.211 3.001 -0.0523 0.9986 -0.0007 Baa -0.1558 -20.909 -7.461 -6.975 -0.6688 0.7434 -0.0006 4 C(13) Bbb -0.1421 -19.068 -6.804 -6.360 0.7434 0.6688 -0.0002 Bcc 0.2979 39.977 14.265 13.335 -0.0003 0.0006 1.0000 Baa -0.1557 -20.896 -7.456 -6.970 -0.3094 0.9509 -0.0007 5 C(13) Bbb -0.1420 -19.054 -6.799 -6.356 0.9509 0.3094 0.0001 Bcc 0.2977 39.950 14.255 13.326 -0.0003 0.0006 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 -0.0003 0.0006 1.0000 6 H(1) Bbb -0.0013 -0.683 -0.244 -0.228 0.0165 0.9999 -0.0006 Bcc 0.0078 4.137 1.476 1.380 0.9999 -0.0165 0.0003 Baa -0.0344 -18.351 -6.548 -6.121 0.8661 0.4999 0.0000 7 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 -0.0003 0.0006 1.0000 Bcc 0.0365 19.486 6.953 6.500 -0.4999 0.8661 -0.0007 Baa -0.0065 -3.454 -1.232 -1.152 -0.0003 0.0006 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.8743 -0.4854 0.0006 Bcc 0.0078 4.138 1.477 1.380 0.4854 0.8743 -0.0004 Baa -0.0222 -11.831 -4.222 -3.947 0.7386 -0.6741 0.0007 9 H(1) Bbb -0.0030 -1.620 -0.578 -0.540 -0.0004 0.0006 1.0000 Bcc 0.0252 13.451 4.800 4.487 0.6741 0.7386 -0.0002 Baa -0.0125 -6.689 -2.387 -2.231 0.8660 0.5000 -0.0001 10 H(1) Bbb -0.0036 -1.935 -0.691 -0.646 -0.0005 0.0009 1.0000 Bcc 0.0162 8.624 3.077 2.877 -0.5000 0.8660 -0.0010 Baa -0.0222 -11.825 -4.219 -3.944 -0.2144 0.9768 -0.0007 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0002 0.0007 1.0000 Bcc 0.0252 13.444 4.797 4.484 0.9768 0.2144 0.0001 Baa -0.0673 -11.519 -4.110 -3.842 -0.4996 0.8663 -0.0009 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 0.8663 0.4996 -0.0001 Bcc 0.1251 21.416 7.642 7.143 -0.0004 0.0008 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP85|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|AA10010|24-Jan-20 13|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||boratabenzene o pt||0,2|C,-0.4202321271,0.0818305754,0.0000675972|C,0.9995691927,0.120 0120738,0.0004862405|C,1.7426222449,1.3304256803,-0.000046277|C,1.1101 29939,2.5532028194,-0.0010112247|C,-1.1628927679,1.2409138441,-0.00087 97627|H,-0.8976543715,-0.8967845532,0.0005433798|H,1.5433016139,-0.822 0368502,0.0012387914|H,2.828828532,1.2544031995,0.0003447953|H,1.73487 39892,3.4452991592,-0.0013283086|H,-1.0361811143,3.6463614166,-0.00261 97992|H,-2.2478557725,1.146178064,-0.0011025073|B,-0.4385126786,2.6109 64411,-0.0016039247||Version=EM64W-G09RevC.01|HF=-218.9560877|S2=0.775 689|S2-1=0.|S2A=0.750396|RMSD=9.844e-009|RMSF=8.294e-005|Dipole=0.3411 962,-0.5909289,0.0005285|Quadrupole=2.6978951,-1.765541,-0.9323541,1.4 781108,0.0002297,0.0010971|PG=C01 [X(C5H6B1)]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 10 minutes 22.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 16:59:27 2013.