Entering Link 1 = C:\G03W\l1.exe PID= 2112. 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\1st opt\1st opt.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ---------------------- pre optimisation boron ---------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.06499 -0.90289 -0.00001 C -0.24957 -1.37362 -0.00007 C -1.06492 0.90298 -0.00001 C 0.24945 1.37364 -0.00006 C 1.3145 0.47074 0.00006 H 1.89326 -1.60538 0.00007 H -0.4435 -2.44224 -0.00008 H -2.33694 -0.83697 0.00015 H -1.89335 1.60526 -0.00001 H 0.44363 2.44221 -0.00002 H 2.3369 0.83712 0.00006 B -1.31446 -0.47084 0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,5) 1.3961 estimate D2E/DX2 ! ! R3 R(1,6) 1.0861 estimate D2E/DX2 ! ! R4 R(2,7) 1.0861 estimate D2E/DX2 ! ! R5 R(2,12) 1.3961 estimate D2E/DX2 ! ! R6 R(3,4) 1.3961 estimate D2E/DX2 ! ! R7 R(3,9) 1.086 estimate D2E/DX2 ! ! R8 R(3,12) 1.3963 estimate D2E/DX2 ! ! R9 R(4,5) 1.3963 estimate D2E/DX2 ! ! R10 R(4,10) 1.0861 estimate D2E/DX2 ! ! R11 R(5,11) 1.0861 estimate D2E/DX2 ! ! R12 R(8,12) 1.086 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9949 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0079 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.988 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.008 estimate D2E/DX2 ! ! A6 A(7,2,12) 120.0039 estimate D2E/DX2 ! ! A7 A(4,3,9) 120.0094 estimate D2E/DX2 ! ! A8 A(4,3,12) 119.9971 estimate D2E/DX2 ! ! A9 A(9,3,12) 119.9935 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0084 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0014 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9903 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.9945 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0107 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.9948 estimate D2E/DX2 ! ! A16 A(2,12,3) 119.9948 estimate D2E/DX2 ! ! A17 A(2,12,8) 120.0086 estimate D2E/DX2 ! ! A18 A(3,12,8) 119.9966 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -179.9977 estimate D2E/DX2 ! ! D2 D(5,1,2,12) -0.0058 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -0.002 estimate D2E/DX2 ! ! D4 D(6,1,2,12) 179.9899 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0055 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -179.9973 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 179.9988 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.007 estimate D2E/DX2 ! ! D9 D(1,2,12,3) 0.0117 estimate D2E/DX2 ! ! D10 D(1,2,12,8) -179.9915 estimate D2E/DX2 ! ! D11 D(7,2,12,3) -179.9964 estimate D2E/DX2 ! ! D12 D(7,2,12,8) 0.0004 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 179.9945 estimate D2E/DX2 ! ! D14 D(9,3,4,10) 0.0054 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -0.0051 estimate D2E/DX2 ! ! D16 D(12,3,4,10) -179.9942 estimate D2E/DX2 ! ! D17 D(4,3,12,2) -0.0063 estimate D2E/DX2 ! ! D18 D(4,3,12,8) 179.9969 estimate D2E/DX2 ! ! D19 D(9,3,12,2) 179.9942 estimate D2E/DX2 ! ! D20 D(9,3,12,8) -0.0027 estimate D2E/DX2 ! ! D21 D(3,4,5,1) 0.0109 estimate D2E/DX2 ! ! D22 D(3,4,5,11) -179.9972 estimate D2E/DX2 ! ! D23 D(10,4,5,1) -179.9999 estimate D2E/DX2 ! ! D24 D(10,4,5,11) -0.0081 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 1.064993 -0.902887 -0.000005 2 6 0 -0.249567 -1.373619 -0.000067 3 6 0 -1.064917 0.902976 -0.000008 4 6 0 0.249451 1.373637 -0.000061 5 6 0 1.314504 0.470735 0.000056 6 1 0 1.893255 -1.605381 0.000066 7 1 0 -0.443500 -2.442242 -0.000077 8 1 0 -2.336938 -0.836968 0.000147 9 1 0 -1.893351 1.605258 -0.000009 10 1 0 0.443633 2.442209 -0.000015 11 1 0 2.336895 0.837116 0.000060 12 5 0 -1.314463 -0.470841 0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396301 0.000000 3 C 2.792429 2.418198 0.000000 4 C 2.418196 2.792210 1.396096 0.000000 5 C 1.396099 2.418256 2.418362 1.396270 0.000000 6 H 1.086055 2.155319 3.878484 3.402446 2.155275 7 H 2.155264 1.086078 3.402447 3.878287 3.402354 8 H 3.402570 2.155252 2.155329 3.402379 3.878546 9 H 3.878478 3.402313 1.086049 2.155284 3.402569 10 H 3.402316 3.878282 2.155217 1.086072 2.155255 11 H 2.155306 3.402519 3.402449 2.155291 1.086056 12 B 2.418362 1.396070 1.396297 2.418249 2.792496 6 7 8 9 10 6 H 0.000000 7 H 2.482088 0.000000 8 H 4.299418 2.482340 0.000000 9 H 4.964533 4.299340 2.482184 0.000000 10 H 4.299347 4.964360 4.299369 2.482334 0.000000 11 H 2.482460 4.299394 4.964602 4.299421 2.482089 12 B 3.402446 2.155226 1.086050 2.155295 3.402464 11 12 11 H 0.000000 12 B 3.878552 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 -1.209815 -0.662852 -0.000003 2 6 0 -1.208254 0.733448 -0.000065 3 6 0 1.209942 0.730860 -0.000006 4 6 0 1.208380 -0.665235 -0.000059 5 6 0 -0.001504 -1.362194 0.000058 6 1 0 -2.151020 -1.204745 0.000068 7 1 0 -2.148331 1.277342 -0.000075 8 1 0 0.002685 2.516350 0.000149 9 1 0 2.151007 1.272986 -0.000007 10 1 0 2.148325 -1.209346 -0.000013 11 1 0 -0.002462 -2.448250 0.000062 12 5 0 0.001460 1.430301 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8187123 5.6911339 2.8771080 Standard basis: 3-21G (6D, 7F) There are 66 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. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.5294776008 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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) 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. Keep R1 integrals in memory in canonical form, NReq= 4255409. 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) = -217.782080306 A.U. after 14 cycles Convg = 0.4686D-08 -V/T = 2.0049 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.91163 -9.91162 -9.90629 -9.85926 -9.85895 Alpha occ. eigenvalues -- -6.37033 -0.61212 -0.51805 -0.46567 -0.36999 Alpha occ. eigenvalues -- -0.32999 -0.29923 -0.20608 -0.20536 -0.20260 Alpha occ. eigenvalues -- -0.17509 -0.13713 -0.08241 -0.08047 -0.03008 Alpha occ. eigenvalues -- 0.00625 Alpha virt. eigenvalues -- 0.22731 0.25274 0.29480 0.34878 0.36952 Alpha virt. eigenvalues -- 0.38432 0.38539 0.40261 0.47356 0.48663 Alpha virt. eigenvalues -- 0.52910 0.54435 0.56197 0.63686 0.65938 Alpha virt. eigenvalues -- 0.72338 0.75489 0.89032 0.93051 0.94544 Alpha virt. eigenvalues -- 0.96670 0.98382 0.99936 1.04228 1.05184 Alpha virt. eigenvalues -- 1.05877 1.06929 1.13139 1.18539 1.21337 Alpha virt. eigenvalues -- 1.22921 1.29138 1.29454 1.29871 1.31918 Alpha virt. eigenvalues -- 1.50453 1.51482 1.59756 1.66259 1.68857 Alpha virt. eigenvalues -- 1.74277 1.87996 2.09886 2.13178 2.42548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164707 0.501411 -0.025684 -0.088649 0.469346 0.366967 2 C 0.501411 5.322609 -0.005849 -0.025688 -0.073702 -0.050903 3 C -0.025684 -0.005849 5.322708 0.501480 -0.073671 -0.000163 4 C -0.088649 -0.025688 0.501480 5.164651 0.469326 0.004655 5 C 0.469346 -0.073702 -0.073671 0.469326 5.264352 -0.060786 6 H 0.366967 -0.050903 -0.000163 0.004655 -0.060786 0.665572 7 H -0.047390 0.358157 0.004557 0.000108 0.005762 -0.008037 8 H 0.002134 -0.046686 -0.046702 0.002134 0.000543 -0.000112 9 H 0.000108 0.004555 0.358171 -0.047380 0.005759 0.000006 10 H 0.004657 -0.000163 -0.050924 0.366954 -0.060796 -0.000076 11 H -0.048617 0.004370 0.004370 -0.048621 0.380376 -0.004721 12 B -0.088753 0.454714 0.454529 -0.088760 -0.065464 0.009488 7 8 9 10 11 12 1 C -0.047390 0.002134 0.000108 0.004657 -0.048617 -0.088753 2 C 0.358157 -0.046686 0.004555 -0.000163 0.004370 0.454714 3 C 0.004557 -0.046702 0.358171 -0.050924 0.004370 0.454529 4 C 0.000108 0.002134 -0.047380 0.366954 -0.048621 -0.088760 5 C 0.005762 0.000543 0.005759 -0.060796 0.380376 -0.065464 6 H -0.008037 -0.000112 0.000006 -0.000076 -0.004721 0.009488 7 H 0.683696 -0.004664 -0.000114 0.000006 -0.000093 -0.046047 8 H -0.004664 0.751873 -0.004659 -0.000112 0.000005 0.412602 9 H -0.000114 -0.004659 0.683625 -0.008038 -0.000093 -0.046039 10 H 0.000006 -0.000112 -0.008038 0.665638 -0.004721 0.009491 11 H -0.000093 0.000005 -0.000093 -0.004721 0.641056 -0.000586 12 B -0.046047 0.412602 -0.046039 0.009491 -0.000586 3.702961 Mulliken atomic charges: 1 1 C -0.210237 2 C -0.442824 3 C -0.442822 4 C -0.210209 5 C -0.261044 6 H 0.078109 7 H 0.054060 8 H -0.066356 9 H 0.054100 10 H 0.078085 11 H 0.077275 12 B 0.291864 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.132129 2 C -0.388764 3 C -0.388722 4 C -0.132124 5 C -0.183769 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 0.225508 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 474.3648 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -2.7113 Z= 0.0000 Tot= 2.7113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5362 YY= -48.0494 ZZ= -42.4006 XY= -0.0047 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7925 YY= -3.7206 ZZ= 1.9281 XY= -0.0047 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0123 YYY= -22.9519 ZZZ= 0.0000 XYY= -0.0146 XXY= -3.4413 XXZ= 0.0003 XZZ= -0.0015 YZZ= -1.9379 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.3757 YYYY= -381.2842 ZZZZ= -47.1987 XXXY= -0.0032 XXXZ= -0.0002 YYYX= -0.0510 YYYZ= -0.0023 ZZZX= -0.0001 ZZZY= -0.0001 XXYY= -111.9159 XXZZ= -66.9856 YYZZ= -68.9834 XXYZ= -0.0005 YYXZ= 0.0000 ZZXY= -0.0032 N-N= 1.935294776008D+02 E-N=-9.006454488266D+02 KE= 2.167193418556D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703491 -0.008207438 0.000002791 2 6 0.060224949 -0.051852849 0.000004774 3 6 0.013506089 0.078012506 -0.000003863 4 6 -0.005579071 0.005939233 0.000015476 5 6 0.010204434 0.003734944 -0.000013581 6 1 0.006531582 -0.000693877 -0.000002713 7 1 0.007998762 -0.009594705 -0.000000965 8 1 -0.075732064 -0.027125168 0.000005548 9 1 0.000091465 0.012516330 0.000000070 10 1 0.004594847 0.004681488 -0.000004059 11 1 0.002695289 0.000955807 0.000002027 12 5 -0.023832790 -0.008366272 -0.000005505 ------------------------------------------------------------------- Cartesian Forces: Max 0.078012506 RMS 0.023777112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093777842 RMS 0.022260477 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 --- 0.02139 0.02139 0.02139 0.02140 0.02247 Eigenvalues --- 0.02379 0.02429 0.02561 0.02669 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35270 0.35271 Eigenvalues --- 0.35272 0.35273 0.35273 0.35273 0.41956 Eigenvalues --- 0.41959 0.46241 0.46256 0.46260 0.46275 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=-5.75798943D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.06557863 RMS(Int)= 0.00102013 Iteration 2 RMS(Cart)= 0.00131615 RMS(Int)= 0.00019972 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00019972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 0.00938 0.00000 0.01512 0.01512 2.65374 R2 2.63825 0.01509 0.00000 0.01861 0.01831 2.65655 R3 2.05235 0.00543 0.00000 0.01110 0.01110 2.06344 R4 2.05239 0.00801 0.00000 0.01637 0.01637 2.06876 R5 2.63819 0.09378 0.00000 0.15681 0.15711 2.79530 R6 2.63824 0.00949 0.00000 0.01529 0.01528 2.65352 R7 2.05234 0.00802 0.00000 0.01640 0.01640 2.06873 R8 2.63862 0.09360 0.00000 0.15664 0.15694 2.79556 R9 2.63857 0.01501 0.00000 0.01848 0.01817 2.65674 R10 2.05238 0.00543 0.00000 0.01109 0.01109 2.06347 R11 2.05235 0.00286 0.00000 0.00584 0.00584 2.05819 R12 2.05234 0.08044 0.00000 0.16438 0.16438 2.21672 A1 2.09435 0.00975 0.00000 0.01859 0.01827 2.11262 A2 2.09431 -0.00108 0.00000 0.00532 0.00548 2.09978 A3 2.09453 -0.00867 0.00000 -0.02391 -0.02375 2.07078 A4 2.09419 -0.00744 0.00000 -0.03610 -0.03625 2.05794 A5 2.09453 -0.00479 0.00000 -0.00360 -0.00329 2.09124 A6 2.09446 0.01223 0.00000 0.03970 0.03954 2.13401 A7 2.09456 -0.00749 0.00000 -0.03625 -0.03640 2.05816 A8 2.09434 -0.00474 0.00000 -0.00347 -0.00317 2.09118 A9 2.09428 0.01223 0.00000 0.03972 0.03957 2.13385 A10 2.09454 0.00971 0.00000 0.01846 0.01814 2.11268 A11 2.09442 -0.00108 0.00000 0.00534 0.00550 2.09992 A12 2.09423 -0.00864 0.00000 -0.02380 -0.02364 2.07059 A13 2.09430 0.01360 0.00000 0.01934 0.01872 2.11301 A14 2.09458 -0.00681 0.00000 -0.00971 -0.00940 2.08519 A15 2.09430 -0.00679 0.00000 -0.00963 -0.00932 2.08498 A16 2.09430 -0.02352 0.00000 -0.04931 -0.04867 2.04564 A17 2.09455 0.01175 0.00000 0.02463 0.02431 2.11885 A18 2.09434 0.01177 0.00000 0.02468 0.02436 2.11869 D1 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D2 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D3 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D4 3.14142 0.00000 0.00000 0.00005 0.00005 3.14147 D5 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D6 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 0.00012 0.00000 0.00000 -0.00003 -0.00002 0.00010 D9 0.00020 -0.00001 0.00000 -0.00007 -0.00006 0.00014 D10 -3.14144 0.00000 0.00000 -0.00003 -0.00003 -3.14148 D11 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D13 3.14150 0.00000 0.00000 0.00004 0.00004 3.14153 D14 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D15 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D16 -3.14149 0.00000 0.00000 -0.00003 -0.00003 -3.14152 D17 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00007 D18 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D19 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D20 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D21 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D22 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 Item Value Threshold Converged? Maximum Force 0.093778 0.000450 NO RMS Force 0.022260 0.000300 NO Maximum Displacement 0.281565 0.001800 NO RMS Displacement 0.065412 0.001200 NO Predicted change in Energy=-3.060794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078183 -0.913950 0.000000 2 6 0 -0.230334 -1.423697 -0.000045 3 6 0 -1.081821 0.953790 -0.000002 4 6 0 0.252681 1.390624 -0.000037 5 6 0 1.316498 0.471488 0.000042 6 1 0 1.933832 -1.592307 0.000054 7 1 0 -0.356676 -2.511124 -0.000059 8 1 0 -2.485936 -0.890333 0.000125 9 1 0 -1.869950 1.713578 -0.000011 10 1 0 0.483268 2.457942 -0.000004 11 1 0 2.341821 0.838855 0.000036 12 5 0 -1.381571 -0.494872 0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404300 0.000000 3 C 2.855534 2.525366 0.000000 4 C 2.447962 2.855470 1.404180 0.000000 5 C 1.405786 2.446307 2.446334 1.405886 0.000000 6 H 1.091927 2.170725 3.946743 3.424055 2.154148 7 H 2.147041 1.094742 3.539981 3.949045 3.419867 8 H 3.564197 2.317804 2.317828 3.564097 4.038943 9 H 3.949100 3.539892 1.094726 2.147059 3.419976 10 H 3.423971 3.946688 2.170709 1.091942 2.154128 11 H 2.160811 3.425656 3.425571 2.160776 1.089149 12 B 2.495198 1.479210 1.479348 2.495170 2.865907 6 7 8 9 10 6 H 0.000000 7 H 2.467925 0.000000 8 H 4.475167 2.675950 0.000000 9 H 5.039607 4.487550 2.675779 0.000000 10 H 4.302168 5.039556 4.475167 2.468140 0.000000 11 H 2.465157 4.301656 5.128091 4.301645 2.464885 12 B 3.492315 2.261788 1.173035 2.261805 3.492382 11 12 11 H 0.000000 12 B 3.955056 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 -1.224093 -0.676872 -0.000003 2 6 0 -1.262531 0.726901 -0.000048 3 6 0 1.262835 0.726431 -0.000005 4 6 0 1.223869 -0.677208 -0.000040 5 6 0 -0.000264 -1.368593 0.000039 6 1 0 -2.151337 -1.253520 0.000052 7 1 0 -2.243592 1.212680 -0.000061 8 1 0 0.000492 2.670349 0.000122 9 1 0 2.243958 1.212046 -0.000014 10 1 0 2.150831 -1.254337 -0.000006 11 1 0 -0.000325 -2.457742 0.000033 12 5 0 0.000215 1.497314 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6019664 5.3939000 2.7479823 Standard basis: 3-21G (6D, 7F) There are 66 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. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4597499728 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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 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. Keep R1 integrals in memory in canonical form, NReq= 4255851. 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) = -217.811239539 A.U. after 14 cycles Convg = 0.4157D-08 -V/T = 2.0079 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005290371 -0.000094866 0.000002252 2 6 0.016516156 -0.011216848 0.000006622 3 6 0.005579245 0.019039715 -0.000001219 4 6 -0.004052405 -0.003272359 0.000010934 5 6 0.003823398 0.001413788 -0.000009716 6 1 0.001925799 0.000263631 -0.000002457 7 1 0.003427979 -0.001763339 -0.000000064 8 1 -0.020745592 -0.007433006 0.000000111 9 1 0.001533312 0.003555575 0.000000589 10 1 0.001641943 0.001015770 -0.000003066 11 1 0.000712041 0.000245996 0.000001754 12 5 -0.005071505 -0.001754057 -0.000005739 ------------------------------------------------------------------- Cartesian Forces: Max 0.020745592 RMS 0.006272377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022576610 RMS 0.005641963 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= 9.53D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.02242 Eigenvalues --- 0.02393 0.02441 0.02552 0.02669 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21818 0.22000 0.22021 0.35064 0.35271 Eigenvalues --- 0.35272 0.35272 0.35273 0.35443 0.41401 Eigenvalues --- 0.42123 0.46020 0.46258 0.46259 0.48595 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=-6.98557934D-04. Quartic linear search produced a step of 0.45601. Iteration 1 RMS(Cart)= 0.03529559 RMS(Int)= 0.00056093 Iteration 2 RMS(Cart)= 0.00067277 RMS(Int)= 0.00014800 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65374 -0.00066 0.00689 -0.00968 -0.00280 2.65094 R2 2.65655 0.00082 0.00835 -0.01025 -0.00212 2.65443 R3 2.06344 0.00135 0.00506 0.00007 0.00513 2.06857 R4 2.06876 0.00136 0.00747 -0.00249 0.00498 2.07374 R5 2.79530 0.02258 0.07164 -0.00457 0.06729 2.86260 R6 2.65352 -0.00060 0.00697 -0.00960 -0.00264 2.65087 R7 2.06873 0.00136 0.00748 -0.00247 0.00501 2.07374 R8 2.79556 0.02251 0.07157 -0.00462 0.06717 2.86273 R9 2.65674 0.00078 0.00829 -0.01031 -0.00225 2.65449 R10 2.06347 0.00134 0.00506 0.00005 0.00511 2.06858 R11 2.05819 0.00075 0.00266 0.00022 0.00289 2.06108 R12 2.21672 0.02204 0.07496 0.00970 0.08466 2.30138 A1 2.11262 0.00416 0.00833 0.01140 0.01950 2.13211 A2 2.09978 -0.00063 0.00250 0.00096 0.00358 2.10336 A3 2.07078 -0.00353 -0.01083 -0.01236 -0.02308 2.04771 A4 2.05794 -0.00330 -0.01653 -0.01880 -0.03544 2.02250 A5 2.09124 -0.00086 -0.00150 0.00341 0.00213 2.09337 A6 2.13401 0.00416 0.01803 0.01539 0.03331 2.16732 A7 2.05816 -0.00333 -0.01660 -0.01891 -0.03562 2.02253 A8 2.09118 -0.00084 -0.00144 0.00343 0.00221 2.09339 A9 2.13385 0.00417 0.01804 0.01548 0.03341 2.16727 A10 2.11268 0.00415 0.00827 0.01136 0.01940 2.13208 A11 2.09992 -0.00064 0.00251 0.00089 0.00351 2.10343 A12 2.07059 -0.00351 -0.01078 -0.01225 -0.02291 2.04768 A13 2.11301 0.00101 0.00853 -0.01715 -0.00908 2.10393 A14 2.08519 -0.00051 -0.00428 0.00851 0.00446 2.08965 A15 2.08498 -0.00049 -0.00425 0.00864 0.00462 2.08961 A16 2.04564 -0.00762 -0.02219 -0.01245 -0.03415 2.01149 A17 2.11885 0.00380 0.01108 0.00620 0.01704 2.13589 A18 2.11869 0.00381 0.01111 0.00625 0.01712 2.13581 D1 -3.14157 0.00000 -0.00001 -0.00006 -0.00006 3.14155 D2 -0.00007 0.00000 0.00001 0.00011 0.00013 0.00005 D3 -0.00004 0.00000 0.00000 0.00003 0.00004 0.00000 D4 3.14147 0.00000 0.00002 0.00020 0.00023 -3.14149 D5 -0.00006 0.00000 0.00001 0.00013 0.00014 0.00008 D6 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D7 3.14158 0.00000 0.00000 0.00004 0.00005 -3.14156 D8 0.00010 0.00000 -0.00001 -0.00012 -0.00013 -0.00003 D9 0.00014 0.00000 -0.00003 -0.00023 -0.00026 -0.00012 D10 -3.14148 0.00000 -0.00002 -0.00014 -0.00016 3.14155 D11 -3.14155 0.00000 -0.00001 -0.00005 -0.00005 3.14158 D12 0.00002 0.00000 0.00000 0.00003 0.00004 0.00006 D13 3.14153 0.00000 0.00002 0.00014 0.00016 -3.14149 D14 0.00007 0.00000 -0.00001 -0.00011 -0.00012 -0.00005 D15 -0.00006 0.00000 0.00001 0.00012 0.00013 0.00007 D16 -3.14152 0.00000 -0.00001 -0.00013 -0.00015 3.14152 D17 -0.00007 0.00000 0.00002 0.00011 0.00013 0.00006 D18 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D19 3.14152 0.00000 0.00001 0.00009 0.00010 -3.14157 D20 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D21 0.00013 0.00000 -0.00003 -0.00025 -0.00027 -0.00014 D22 -3.14157 0.00000 -0.00001 -0.00009 -0.00010 3.14152 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00010 0.00000 0.00002 0.00015 0.00017 0.00006 Item Value Threshold Converged? Maximum Force 0.022577 0.000450 NO RMS Force 0.005642 0.000300 NO Maximum Displacement 0.152869 0.001800 NO RMS Displacement 0.035252 0.001200 NO Predicted change in Energy=-2.040629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074097 -0.910983 0.000026 2 6 0 -0.225285 -1.439664 0.000063 3 6 0 -1.088053 0.969267 0.000030 4 6 0 0.251465 1.385788 0.000068 5 6 0 1.318525 0.472249 -0.000018 6 1 0 1.944321 -1.575024 -0.000012 7 1 0 -0.296879 -2.534702 0.000053 8 1 0 -2.566830 -0.919345 -0.000031 9 1 0 -1.838640 1.769800 0.000006 10 1 0 0.502254 2.451315 0.000030 11 1 0 2.345321 0.840032 -0.000057 12 5 0 -1.420300 -0.508741 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402817 0.000000 3 C 2.865350 2.558772 0.000000 4 C 2.439647 2.865391 1.402782 0.000000 5 C 1.404663 2.457389 2.457366 1.404696 0.000000 6 H 1.094641 2.173824 3.958372 3.410596 2.140782 7 H 2.125097 1.097376 3.592179 3.958651 3.413398 8 H 3.640937 2.398660 2.398674 3.640937 4.127048 9 H 3.958615 3.592154 1.097376 2.125088 3.413404 10 H 3.410580 3.958412 2.173832 1.094644 2.140795 11 H 2.163808 3.435844 3.435806 2.163812 1.090676 12 B 2.526621 1.514820 1.514891 2.526665 2.909211 6 7 8 9 10 6 H 0.000000 7 H 2.438023 0.000000 8 H 4.558552 2.786047 0.000000 9 H 5.049617 4.572282 2.785994 0.000000 10 H 4.276794 5.049651 4.558577 2.438082 0.000000 11 H 2.448121 4.286029 5.217724 4.286023 2.448087 12 B 3.529537 2.316591 1.217837 2.316626 3.529610 11 12 11 H 0.000000 12 B 3.999886 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 1.219647 -0.679112 -0.000003 2 6 0 1.279559 0.722425 -0.000040 3 6 0 -1.279213 0.723005 -0.000007 4 6 0 -1.220001 -0.678527 -0.000045 5 6 0 -0.000325 -1.375350 0.000041 6 1 0 2.138089 -1.274682 0.000035 7 1 0 2.286430 1.158824 -0.000030 8 1 0 0.000646 2.751698 0.000054 9 1 0 -2.285852 1.159940 0.000016 10 1 0 -2.138705 -1.273697 -0.000007 11 1 0 -0.000602 -2.466026 0.000080 12 5 0 0.000399 1.533861 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987121 5.3339904 2.7075494 Standard basis: 3-21G (6D, 7F) There are 66 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. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2328310330 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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 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. Keep R1 integrals in memory in canonical form, NReq= 4255851. 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) = -217.814122074 A.U. after 15 cycles Convg = 0.3204D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421916 0.000541925 -0.000003513 2 6 0.001916502 -0.001327845 -0.000007138 3 6 0.000613838 0.002212726 -0.000000181 4 6 0.000044332 -0.000696590 -0.000013443 5 6 0.000637940 0.000242344 0.000009596 6 1 -0.000517179 -0.000721828 0.000001067 7 1 -0.000846413 0.000505150 0.000001484 8 1 -0.000056450 -0.000021649 -0.000001480 9 1 -0.000332473 -0.000926154 0.000001414 10 1 -0.000861978 0.000228340 0.000002619 11 1 -0.000646398 -0.000233523 0.000000602 12 5 0.000470195 0.000197102 0.000008972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212726 RMS 0.000674818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001121879 RMS 0.000461010 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= 1.41D+00 RLast= 1.58D-01 DXMaxT set to 4.73D-01 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.02238 Eigenvalues --- 0.02406 0.02453 0.02546 0.02669 0.15723 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16156 Eigenvalues --- 0.21641 0.22000 0.22038 0.30166 0.35271 Eigenvalues --- 0.35271 0.35273 0.35279 0.35342 0.39841 Eigenvalues --- 0.42118 0.45200 0.46258 0.46259 0.47008 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=-4.93589622D-05. Quartic linear search produced a step of -0.03503. Iteration 1 RMS(Cart)= 0.00327714 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65094 -0.00091 0.00010 -0.00198 -0.00188 2.64906 R2 2.65443 0.00065 0.00007 0.00137 0.00144 2.65587 R3 2.06857 0.00003 -0.00018 0.00023 0.00005 2.06862 R4 2.07374 -0.00045 -0.00017 -0.00108 -0.00126 2.07248 R5 2.86260 0.00009 -0.00236 0.00221 -0.00015 2.86245 R6 2.65087 -0.00089 0.00009 -0.00195 -0.00185 2.64902 R7 2.07374 -0.00045 -0.00018 -0.00108 -0.00126 2.07248 R8 2.86273 0.00006 -0.00235 0.00214 -0.00021 2.86252 R9 2.65449 0.00064 0.00008 0.00134 0.00142 2.65591 R10 2.06858 0.00002 -0.00018 0.00022 0.00004 2.06862 R11 2.06108 -0.00069 -0.00010 -0.00180 -0.00190 2.05918 R12 2.30138 0.00006 -0.00297 0.00270 -0.00027 2.30111 A1 2.13211 0.00001 -0.00068 0.00073 0.00005 2.13217 A2 2.10336 -0.00092 -0.00013 -0.00557 -0.00570 2.09766 A3 2.04771 0.00091 0.00081 0.00484 0.00565 2.05336 A4 2.02250 0.00112 0.00124 0.00559 0.00684 2.02934 A5 2.09337 -0.00042 -0.00007 -0.00194 -0.00202 2.09135 A6 2.16732 -0.00070 -0.00117 -0.00365 -0.00482 2.16250 A7 2.02253 0.00112 0.00125 0.00559 0.00684 2.02937 A8 2.09339 -0.00043 -0.00008 -0.00195 -0.00203 2.09135 A9 2.16727 -0.00070 -0.00117 -0.00363 -0.00480 2.16246 A10 2.13208 0.00001 -0.00068 0.00075 0.00008 2.13216 A11 2.10343 -0.00093 -0.00012 -0.00561 -0.00574 2.09769 A12 2.04768 0.00091 0.00080 0.00486 0.00566 2.05334 A13 2.10393 0.00005 0.00032 0.00023 0.00055 2.10449 A14 2.08965 -0.00003 -0.00016 -0.00013 -0.00029 2.08936 A15 2.08961 -0.00002 -0.00016 -0.00010 -0.00027 2.08934 A16 2.01149 0.00078 0.00120 0.00218 0.00337 2.01486 A17 2.13589 -0.00039 -0.00060 -0.00110 -0.00169 2.13419 A18 2.13581 -0.00039 -0.00060 -0.00108 -0.00168 2.13414 D1 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D2 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14149 0.00000 -0.00001 -0.00011 -0.00012 3.14157 D5 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D6 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D7 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 -0.00012 0.00000 0.00001 0.00013 0.00014 0.00003 D10 3.14155 0.00000 0.00001 0.00005 0.00005 -3.14158 D11 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D12 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D13 -3.14149 0.00000 -0.00001 -0.00013 -0.00014 3.14155 D14 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D15 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D16 3.14152 0.00000 0.00001 0.00009 0.00010 -3.14157 D17 0.00006 0.00000 0.00000 -0.00006 -0.00007 -0.00001 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D20 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D21 -0.00014 0.00000 0.00001 0.00019 0.00020 0.00006 D22 3.14152 0.00000 0.00000 0.00011 0.00011 -3.14156 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D24 0.00006 0.00000 -0.00001 -0.00007 -0.00008 -0.00002 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.009691 0.001800 NO RMS Displacement 0.003276 0.001200 NO Predicted change in Energy=-2.769419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075387 -0.911434 0.000000 2 6 0 -0.222896 -1.440171 0.000005 3 6 0 -1.086550 0.971172 0.000009 4 6 0 0.252177 1.386937 -0.000014 5 6 0 1.319559 0.472619 0.000018 6 1 0 1.942052 -1.580152 0.000002 7 1 0 -0.301563 -2.534056 0.000007 8 1 0 -2.562672 -0.917851 0.000043 9 1 0 -1.841856 1.766336 0.000018 10 1 0 0.497225 2.453822 -0.000007 11 1 0 2.345411 0.840056 0.000034 12 5 0 -1.416280 -0.507284 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401821 0.000000 3 C 2.866736 2.561342 0.000000 4 C 2.441348 2.866745 1.401802 0.000000 5 C 1.405426 2.457220 2.457217 1.405448 0.000000 6 H 1.094666 2.169469 3.960011 3.414571 2.145079 7 H 2.128119 1.096710 3.592050 3.959900 3.415864 8 H 3.638065 2.397367 2.397363 3.638052 4.123728 9 H 3.959894 3.592035 1.096710 2.128126 3.415883 10 H 3.414559 3.960019 2.169468 1.094665 2.145087 11 H 2.163487 3.434477 3.434464 2.163494 1.089670 12 B 2.524231 1.514742 1.514779 2.524247 2.906033 6 7 8 9 10 6 H 0.000000 7 H 2.437979 0.000000 8 H 4.553151 2.779340 0.000000 9 H 5.051430 4.567918 2.779287 0.000000 10 H 4.284912 5.051434 4.553147 2.438019 0.000000 11 H 2.453590 4.288484 5.213398 4.288497 2.453575 12 B 3.525542 2.313093 1.217694 2.313107 3.525571 11 12 11 H 0.000000 12 B 3.995704 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 -1.220643 -0.678614 -0.000008 2 6 0 -1.280695 0.721920 -0.000004 3 6 0 1.280647 0.722002 0.000001 4 6 0 1.220705 -0.678518 -0.000023 5 6 0 0.000046 -1.375134 0.000009 6 1 0 -2.142410 -1.269071 -0.000006 7 1 0 -2.284008 1.164792 -0.000001 8 1 0 -0.000085 2.748594 0.000034 9 1 0 2.283910 1.164988 0.000009 10 1 0 2.142502 -1.268927 -0.000015 11 1 0 0.000095 -2.464804 0.000025 12 5 0 -0.000072 1.530899 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5085822 5.3259141 2.7078541 Standard basis: 3-21G (6D, 7F) There are 66 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. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2461735293 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4255851. SCF Done: E(RB+HF-LYP) = -217.814153354 A.U. after 13 cycles Convg = 0.3545D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218893 0.000308835 0.000002628 2 6 0.000499112 -0.000376112 0.000000682 3 6 0.000135525 0.000589296 -0.000000678 4 6 0.000041918 -0.000382161 0.000005669 5 6 0.000105382 0.000047245 -0.000004330 6 1 0.000012870 -0.000032152 -0.000000019 7 1 -0.000211105 0.000161382 -0.000000417 8 1 -0.000218383 -0.000079789 0.000000445 9 1 -0.000058489 -0.000257405 -0.000000631 10 1 -0.000011839 0.000033600 -0.000000705 11 1 -0.000052195 -0.000019350 -0.000000707 12 5 -0.000023903 0.000006609 -0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589296 RMS 0.000187175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267112 RMS 0.000091042 Search for a local minimum. Step number 4 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 4 Trust test= 1.13D+00 RLast= 1.77D-02 DXMaxT set to 4.73D-01 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.02239 Eigenvalues --- 0.02404 0.02451 0.02546 0.02669 0.13006 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16670 Eigenvalues --- 0.21588 0.22000 0.22307 0.29888 0.34965 Eigenvalues --- 0.35271 0.35272 0.35274 0.35377 0.39861 Eigenvalues --- 0.42127 0.46236 0.46259 0.46275 0.46974 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=-1.74927743D-06. Quartic linear search produced a step of 0.12648. Iteration 1 RMS(Cart)= 0.00055312 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64906 -0.00006 -0.00024 0.00003 -0.00021 2.64884 R2 2.65587 -0.00010 0.00018 -0.00041 -0.00022 2.65564 R3 2.06862 0.00003 0.00001 0.00010 0.00011 2.06872 R4 2.07248 -0.00015 -0.00016 -0.00034 -0.00050 2.07198 R5 2.86245 0.00015 -0.00002 0.00053 0.00051 2.86296 R6 2.64902 -0.00005 -0.00023 0.00004 -0.00019 2.64883 R7 2.07248 -0.00015 -0.00016 -0.00034 -0.00050 2.07198 R8 2.86252 0.00014 -0.00003 0.00050 0.00047 2.86299 R9 2.65591 -0.00011 0.00018 -0.00043 -0.00025 2.65566 R10 2.06862 0.00003 0.00001 0.00010 0.00011 2.06872 R11 2.05918 -0.00006 -0.00024 0.00000 -0.00024 2.05894 R12 2.30111 0.00023 -0.00003 0.00090 0.00087 2.30198 A1 2.13217 0.00012 0.00001 0.00056 0.00057 2.13273 A2 2.09766 -0.00008 -0.00072 0.00014 -0.00058 2.09708 A3 2.05336 -0.00004 0.00071 -0.00070 0.00001 2.05337 A4 2.02934 0.00027 0.00086 0.00110 0.00197 2.03130 A5 2.09135 -0.00007 -0.00026 -0.00012 -0.00038 2.09097 A6 2.16250 -0.00019 -0.00061 -0.00098 -0.00159 2.16091 A7 2.02937 0.00026 0.00086 0.00108 0.00195 2.03132 A8 2.09135 -0.00007 -0.00026 -0.00012 -0.00038 2.09097 A9 2.16246 -0.00019 -0.00061 -0.00096 -0.00157 2.16089 A10 2.13216 0.00012 0.00001 0.00056 0.00057 2.13273 A11 2.09769 -0.00008 -0.00073 0.00013 -0.00059 2.09710 A12 2.05334 -0.00004 0.00072 -0.00069 0.00002 2.05336 A13 2.10449 -0.00006 0.00007 -0.00050 -0.00043 2.10406 A14 2.08936 0.00003 -0.00004 0.00024 0.00021 2.08957 A15 2.08934 0.00003 -0.00003 0.00025 0.00022 2.08956 A16 2.01486 -0.00003 0.00043 -0.00038 0.00004 2.01490 A17 2.13419 0.00001 -0.00021 0.00018 -0.00003 2.13416 A18 2.13414 0.00002 -0.00021 0.00020 -0.00001 2.13413 D1 -3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14158 D2 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D3 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D4 3.14157 0.00000 -0.00002 0.00004 0.00003 -3.14159 D5 -0.00005 0.00000 -0.00002 0.00009 0.00007 0.00003 D6 3.14157 0.00000 0.00000 0.00004 0.00003 -3.14158 D7 3.14157 0.00000 -0.00001 0.00004 0.00004 -3.14158 D8 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D9 0.00003 0.00000 0.00002 -0.00005 -0.00003 -0.00001 D10 -3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D13 3.14155 0.00000 -0.00002 0.00008 0.00006 -3.14157 D14 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D15 -0.00003 0.00000 -0.00001 0.00006 0.00005 0.00002 D16 -3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14158 D17 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D20 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D21 0.00006 0.00000 0.00003 -0.00012 -0.00009 -0.00003 D22 -3.14156 0.00000 0.00001 -0.00007 -0.00005 3.14158 D23 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D24 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-1.273555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075535 -0.911111 0.000016 2 6 0 -0.222455 -1.440268 0.000019 3 6 0 -1.086276 0.971521 0.000017 4 6 0 0.252501 1.386776 0.000019 5 6 0 1.319979 0.472773 0.000000 6 1 0 1.942095 -1.580057 0.000012 7 1 0 -0.302865 -2.533760 0.000017 8 1 0 -2.562851 -0.917922 0.000017 9 1 0 -1.842663 1.765289 0.000013 10 1 0 0.497310 2.453774 0.000012 11 1 0 2.345715 0.840164 -0.000014 12 5 0 -1.416031 -0.507187 0.000015 --------------------------------------------------------------------- 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 2.440834 2.866664 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 1.096445 3.591758 3.959677 3.416557 8 H 3.638392 2.397978 2.397971 3.638384 4.124367 9 H 3.959672 3.591751 1.096444 2.129081 3.416563 10 H 3.414205 3.960003 2.169059 1.094722 2.145029 11 H 2.163405 3.434511 3.434503 2.163407 1.089546 12 B 2.524095 1.515013 1.515029 2.524103 2.906212 6 7 8 9 10 6 H 0.000000 7 H 2.439138 0.000000 8 H 4.553346 2.778214 0.000000 9 H 5.051311 4.566487 2.778181 0.000000 10 H 4.284764 5.051315 4.553341 2.439156 0.000000 11 H 2.453646 4.289329 5.213912 4.289331 2.453638 12 B 3.525346 2.312172 1.218154 2.312177 3.525359 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 1.220399 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5079922 5.3263434 2.7078225 Standard basis: 3-21G (6D, 7F) There are 66 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. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2469344372 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4255851. SCF Done: E(RB+HF-LYP) = -217.814154701 A.U. after 13 cycles Convg = 0.5941D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064494 -0.000040944 -0.000001905 2 6 0.000101608 -0.000008371 0.000000166 3 6 0.000067813 0.000062761 0.000000494 4 6 -0.000069062 -0.000010964 -0.000002740 5 6 -0.000030491 -0.000007190 0.000002466 6 1 0.000033605 0.000003714 -0.000000013 7 1 -0.000012408 0.000011310 0.000000355 8 1 -0.000046333 -0.000017570 -0.000000187 9 1 -0.000001737 -0.000015766 0.000000418 10 1 0.000027638 0.000018635 0.000000200 11 1 0.000001799 0.000000220 0.000000385 12 5 -0.000007938 0.000004165 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101608 RMS 0.000031616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056062 RMS 0.000018924 Search for a local minimum. Step number 5 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 4 5 Trust test= 1.06D+00 RLast= 4.07D-03 DXMaxT set to 4.73D-01 Eigenvalues --- 0.02139 0.02139 0.02139 0.02140 0.02238 Eigenvalues --- 0.02403 0.02451 0.02546 0.02669 0.12528 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17066 Eigenvalues --- 0.21884 0.22000 0.22367 0.28486 0.34871 Eigenvalues --- 0.35272 0.35272 0.35365 0.35401 0.39573 Eigenvalues --- 0.42127 0.46251 0.46259 0.46685 0.46950 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=-6.41344341D-08. Quartic linear search produced a step of 0.06121. Iteration 1 RMS(Cart)= 0.00008798 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 2.64884 -0.00006 -0.00001 -0.00013 -0.00014 2.64870 R2 2.65564 0.00000 -0.00001 0.00002 0.00000 2.65565 R3 2.06872 0.00002 0.00001 0.00007 0.00008 2.06880 R4 2.07198 -0.00001 -0.00003 -0.00002 -0.00005 2.07193 R5 2.86296 0.00005 0.00003 0.00012 0.00016 2.86312 R6 2.64883 -0.00005 -0.00001 -0.00012 -0.00013 2.64869 R7 2.07198 -0.00001 -0.00003 -0.00002 -0.00005 2.07193 R8 2.86299 0.00004 0.00003 0.00011 0.00014 2.86313 R9 2.65566 0.00000 -0.00002 0.00001 -0.00001 2.65565 R10 2.06872 0.00002 0.00001 0.00007 0.00008 2.06880 R11 2.05894 0.00000 -0.00001 0.00001 -0.00001 2.05894 R12 2.30198 0.00005 0.00005 0.00015 0.00021 2.30218 A1 2.13273 -0.00001 0.00003 -0.00008 -0.00005 2.13269 A2 2.09708 0.00003 -0.00004 0.00020 0.00016 2.09724 A3 2.05337 -0.00002 0.00000 -0.00011 -0.00011 2.05326 A4 2.03130 0.00002 0.00012 0.00003 0.00015 2.03146 A5 2.09097 0.00000 -0.00002 0.00000 -0.00002 2.09095 A6 2.16091 -0.00001 -0.00010 -0.00003 -0.00013 2.16078 A7 2.03132 0.00001 0.00012 0.00003 0.00015 2.03147 A8 2.09097 0.00000 -0.00002 0.00000 -0.00002 2.09095 A9 2.16089 -0.00001 -0.00010 -0.00003 -0.00012 2.16077 A10 2.13273 -0.00001 0.00003 -0.00008 -0.00005 2.13268 A11 2.09710 0.00003 -0.00004 0.00019 0.00015 2.09725 A12 2.05336 -0.00002 0.00000 -0.00011 -0.00011 2.05325 A13 2.10406 0.00004 -0.00003 0.00016 0.00013 2.10420 A14 2.08957 -0.00002 0.00001 -0.00008 -0.00007 2.08950 A15 2.08956 -0.00002 0.00001 -0.00008 -0.00006 2.08949 A16 2.01490 0.00000 0.00000 0.00000 0.00001 2.01491 A17 2.13416 0.00000 0.00000 -0.00001 -0.00001 2.13415 A18 2.13413 0.00000 0.00000 0.00000 0.00000 2.13413 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00002 0.00000 0.00000 -0.00003 -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 0.00000 D21 -0.00003 0.00000 -0.00001 0.00005 0.00005 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 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.655975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4017 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0947 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,12) 1.515 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4017 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,12) 1.515 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4053 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0947 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(8,12) 1.2182 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1966 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.154 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.6494 -DE/DX = 0.0 ! ! A4 A(1,2,7) 116.3851 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.8039 -DE/DX = 0.0 ! ! A6 A(7,2,12) 123.811 -DE/DX = 0.0 ! ! A7 A(4,3,9) 116.386 -DE/DX = 0.0 ! ! A8 A(4,3,12) 119.804 -DE/DX = 0.0 ! ! A9 A(9,3,12) 123.81 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1964 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.1547 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.6489 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.5539 -DE/DX = 0.0 ! ! A14 A(1,5,11) 119.7234 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.7228 -DE/DX = 0.0 ! ! A16 A(2,12,3) 115.4452 -DE/DX = 0.0 ! ! A17 A(2,12,8) 122.2783 -DE/DX = 0.0 ! ! A18 A(3,12,8) 122.2764 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -180.0008 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) -0.0005 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,12) 180.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0015 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 180.0008 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 180.0007 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,12,3) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,12,8) -180.0001 -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) 180.0011 -DE/DX = 0.0 ! ! D14 D(9,3,4,10) -0.0003 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D16 D(12,3,4,10) -180.0005 -DE/DX = 0.0 ! ! D17 D(4,3,12,2) 0.0001 -DE/DX = 0.0 ! ! D18 D(4,3,12,8) 179.9998 -DE/DX = 0.0 ! ! D19 D(9,3,12,2) -180.0001 -DE/DX = 0.0 ! ! D20 D(9,3,12,8) -0.0004 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) -0.0018 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -180.001 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) -180.0004 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075535 -0.911111 0.000016 2 6 0 -0.222455 -1.440268 0.000019 3 6 0 -1.086276 0.971521 0.000017 4 6 0 0.252501 1.386776 0.000019 5 6 0 1.319979 0.472773 0.000000 6 1 0 1.942095 -1.580057 0.000012 7 1 0 -0.302865 -2.533760 0.000017 8 1 0 -2.562851 -0.917922 0.000017 9 1 0 -1.842663 1.765289 0.000013 10 1 0 0.497310 2.453774 0.000012 11 1 0 2.345715 0.840164 -0.000014 12 5 0 -1.416031 -0.507187 0.000015 --------------------------------------------------------------------- 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 2.440834 2.866664 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 1.096445 3.591758 3.959677 3.416557 8 H 3.638392 2.397978 2.397971 3.638384 4.124367 9 H 3.959672 3.591751 1.096444 2.129081 3.416563 10 H 3.414205 3.960003 2.169059 1.094722 2.145029 11 H 2.163405 3.434511 3.434503 2.163407 1.089546 12 B 2.524095 1.515013 1.515029 2.524103 2.906212 6 7 8 9 10 6 H 0.000000 7 H 2.439138 0.000000 8 H 4.553346 2.778214 0.000000 9 H 5.051311 4.566487 2.778181 0.000000 10 H 4.284764 5.051315 4.553341 2.439156 0.000000 11 H 2.453646 4.289329 5.213912 4.289331 2.453638 12 B 3.525346 2.312172 1.218154 2.312177 3.525359 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 1.220399 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5079922 5.3263434 2.7078225 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.91961 -9.91952 -9.91091 -9.88124 -9.88086 Alpha occ. eigenvalues -- -6.42654 -0.60847 -0.52273 -0.46410 -0.37050 Alpha occ. eigenvalues -- -0.32553 -0.29497 -0.21050 -0.20904 -0.19819 Alpha occ. eigenvalues -- -0.17312 -0.13502 -0.09140 -0.08465 -0.03573 Alpha occ. eigenvalues -- 0.01099 Alpha virt. eigenvalues -- 0.22051 0.23728 0.28741 0.34006 0.36164 Alpha virt. eigenvalues -- 0.37596 0.37676 0.38461 0.43685 0.46143 Alpha virt. eigenvalues -- 0.50885 0.53555 0.54829 0.66078 0.66780 Alpha virt. eigenvalues -- 0.71519 0.74943 0.87835 0.91420 0.93511 Alpha virt. eigenvalues -- 0.93835 0.95123 0.97922 0.99377 0.99500 Alpha virt. eigenvalues -- 1.03491 1.04130 1.11454 1.16873 1.20352 Alpha virt. eigenvalues -- 1.20923 1.22652 1.26666 1.28361 1.32688 Alpha virt. eigenvalues -- 1.37438 1.47853 1.59878 1.66677 1.66941 Alpha virt. eigenvalues -- 1.70438 1.81723 2.06384 2.09277 2.42549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166485 0.471239 -0.023414 -0.083822 0.465799 0.366751 2 C 0.471239 5.360544 -0.002871 -0.023414 -0.069799 -0.049613 3 C -0.023414 -0.002871 5.360542 0.471241 -0.069800 -0.000131 4 C -0.083822 -0.023414 0.471241 5.166488 0.465794 0.004619 5 C 0.465799 -0.069799 -0.069800 0.465794 5.239334 -0.059639 6 H 0.366751 -0.049613 -0.000131 0.004619 -0.059639 0.660313 7 H -0.054420 0.358385 0.002927 0.000046 0.005542 -0.008046 8 H 0.001429 -0.037881 -0.037882 0.001429 0.000338 -0.000057 9 H 0.000046 0.002927 0.358385 -0.054420 0.005542 0.000004 10 H 0.004619 -0.000131 -0.049613 0.366750 -0.059639 -0.000090 11 H -0.047831 0.004116 0.004116 -0.047831 0.379178 -0.004561 12 B -0.070055 0.450609 0.450603 -0.070053 -0.047053 0.006968 7 8 9 10 11 12 1 C -0.054420 0.001429 0.000046 0.004619 -0.047831 -0.070055 2 C 0.358385 -0.037881 0.002927 -0.000131 0.004116 0.450609 3 C 0.002927 -0.037882 0.358385 -0.049613 0.004116 0.450603 4 C 0.000046 0.001429 -0.054420 0.366750 -0.047831 -0.070053 5 C 0.005542 0.000338 0.005542 -0.059639 0.379178 -0.047053 6 H -0.008046 -0.000057 0.000004 -0.000090 -0.004561 0.006968 7 H 0.676540 -0.001583 -0.000047 0.000004 -0.000093 -0.035519 8 H -0.001583 0.800386 -0.001583 -0.000057 0.000002 0.385995 9 H -0.000047 -0.001583 0.676539 -0.008046 -0.000093 -0.035518 10 H 0.000004 -0.000057 -0.008046 0.660314 -0.004561 0.006968 11 H -0.000093 0.000002 -0.000093 -0.004561 0.637676 -0.000415 12 B -0.035519 0.385995 -0.035518 0.006968 -0.000415 3.629265 Mulliken atomic charges: 1 1 C -0.196824 2 C -0.464110 3 C -0.464103 4 C -0.196826 5 C -0.255597 6 H 0.083483 7 H 0.056263 8 H -0.110537 9 H 0.056265 10 H 0.083483 11 H 0.080298 12 B 0.328204 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.113341 2 C -0.407846 3 C -0.407838 4 C -0.113344 5 C -0.175299 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 0.217668 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 499.2912 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.0095 Z= 0.0000 Tot= 3.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0012 YY= -49.4641 ZZ= -43.1290 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1969 YY= -4.2660 ZZ= 2.0691 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -29.5589 ZZZ= 0.0000 XYY= -0.0006 XXY= -4.7540 XXZ= 0.0001 XZZ= -0.0001 YZZ= -2.9256 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.0841 YYYY= -419.6848 ZZZZ= -48.6001 XXXY= -0.0007 XXXZ= 0.0000 YYYX= -0.0016 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -120.5246 XXZZ= -71.3347 YYZZ= -74.0974 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.882469344372D+02 E-N=-8.891919414967D+02 KE= 2.159155323816D+02 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|C5H6B1(1-)|PCUSER|10-Mar-2011|0||# opt b3lyp/3-21g geom=connectivity||pre optimisation boron||-1,1|C,1.075535 3029,-0.9111110142,0.0000159754|C,-0.2224551411,-1.4402680662,0.000018 5218|C,-1.086275761,0.9715206232,0.0000166741|C,0.2525010043,1.3867764 251,0.000018748|C,1.3199791416,0.4727728019,0.0000002983|H,1.942095440 7,-1.5800568961,0.0000118962|H,-0.3028647173,-2.5337603677,0.000016999 3|H,-2.5628507252,-0.9179217335,0.0000165059|H,-1.8426630071,1.7652893 357,0.0000125795|H,0.4973095263,2.4537740912,0.0000119442|H,2.34571462 96,0.8401643621,-0.0000135766|B,-1.4160306936,-0.5071865616,0.00001543 39||Version=IA32W-G03RevE.01|State=1-A|HF=-217.8141547|RMSD=5.941e-009 |RMSF=3.162e-005|Thermal=0.|Dipole=1.1146998,0.3992559,-0.000008|PG=C0 1 [X(C5H6B1)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 10 13:04:03 2011.