Entering Link 1 = C:\G09W\l1.exe PID= 2924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT(6-31G)_ECL.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Eclipsed -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01222 -0.58441 -1.27366 H 0. 1.16881 -1.27366 H -1.01222 -0.58441 -1.27366 H 0. 0.96692 1.1007 H -0.83738 -0.48346 1.1007 H 0.83738 -0.48346 1.1007 B 0. 0. -0.9548 N 0. 0. 0.75613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2115 estimate D2E/DX2 ! ! R2 R(2,7) 1.2115 estimate D2E/DX2 ! ! R3 R(3,7) 1.2115 estimate D2E/DX2 ! ! R4 R(4,8) 1.0265 estimate D2E/DX2 ! ! R5 R(5,8) 1.0265 estimate D2E/DX2 ! ! R6 R(6,8) 1.0265 estimate D2E/DX2 ! ! R7 R(7,8) 1.7109 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.3347 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.3347 estimate D2E/DX2 ! ! A3 A(1,7,8) 105.2591 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.3347 estimate D2E/DX2 ! ! A5 A(2,7,8) 105.2591 estimate D2E/DX2 ! ! A6 A(3,7,8) 105.2591 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3283 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3283 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.6138 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3283 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.6138 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.6138 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 120.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -120.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 0.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 120.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -120.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -120.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 0.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012223 -0.584407 -1.273659 2 1 0 0.000000 1.168814 -1.273659 3 1 0 -1.012223 -0.584407 -1.273659 4 1 0 0.000000 0.966922 1.100697 5 1 0 -0.837379 -0.483461 1.100697 6 1 0 0.837379 -0.483461 1.100697 7 5 0 0.000000 0.000000 -0.954805 8 7 0 0.000000 0.000000 0.756130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.024446 0.000000 3 H 2.024446 2.024446 0.000000 4 H 3.011442 2.382924 3.011442 0.000000 5 H 3.011442 3.011442 2.382924 1.674758 0.000000 6 H 2.382924 3.011442 3.011442 1.674758 1.674758 7 B 1.211526 1.211526 1.211526 2.271569 2.271569 8 N 2.342257 2.342257 2.342257 1.026482 1.026482 6 7 8 6 H 0.000000 7 B 2.271569 0.000000 8 N 1.026482 1.710934 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012223 -0.584407 -1.273659 2 1 0 0.000000 1.168814 -1.273659 3 1 0 -1.012223 -0.584407 -1.273659 4 1 0 0.000000 0.966922 1.100697 5 1 0 -0.837379 -0.483461 1.100697 6 1 0 0.837379 -0.483461 1.100697 7 5 0 0.000000 0.000000 -0.954805 8 7 0 0.000000 0.000000 0.756130 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6410194 16.7997132 16.7997132 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 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. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8944545246 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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 ints in memory in canonical form, NReq=1049836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1910115551 A.U. after 11 cycles Convg = 0.8930D-08 -V/T = 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.40664 -6.67098 -0.94684 -0.55090 -0.55090 Alpha occ. eigenvalues -- -0.49579 -0.34484 -0.26488 -0.26488 Alpha virt. eigenvalues -- 0.02314 0.09622 0.09622 0.17881 0.22900 Alpha virt. eigenvalues -- 0.22900 0.24778 0.46144 0.46144 0.49899 Alpha virt. eigenvalues -- 0.69959 0.75890 0.75890 0.79500 0.85269 Alpha virt. eigenvalues -- 0.85269 0.90236 1.04485 1.04990 1.04990 Alpha virt. eigenvalues -- 1.50489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.762031 -0.024635 -0.024635 0.001710 0.001710 -0.003599 2 H -0.024635 0.762031 -0.024635 -0.003599 0.001710 0.001710 3 H -0.024635 -0.024635 0.762031 0.001710 -0.003599 0.001710 4 H 0.001710 -0.003599 0.001710 0.387273 -0.021268 -0.021268 5 H 0.001710 0.001710 -0.003599 -0.021268 0.387273 -0.021268 6 H -0.003599 0.001710 0.001710 -0.021268 -0.021268 0.387273 7 B 0.419584 0.419584 0.419584 -0.009200 -0.009200 -0.009200 8 N -0.029634 -0.029634 -0.029634 0.311124 0.311124 0.311124 7 8 1 H 0.419584 -0.029634 2 H 0.419584 -0.029634 3 H 0.419584 -0.029634 4 H -0.009200 0.311124 5 H -0.009200 0.311124 6 H -0.009200 0.311124 7 B 3.652011 0.073712 8 N 0.073712 6.877895 Mulliken atomic charges: 1 1 H -0.102532 2 H -0.102532 3 H -0.102532 4 H 0.353517 5 H 0.353517 6 H 0.353517 7 B 0.043125 8 N -0.796077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.264473 8 N 0.264473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 120.9493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7757 Tot= 5.7757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6398 YY= -15.6398 ZZ= -16.2935 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2179 YY= 0.2179 ZZ= -0.4357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5860 ZZZ= 18.8864 XYY= 0.0000 XXY= -0.5860 XXZ= 8.4611 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.4611 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4099 YYYY= -34.4099 ZZZZ= -111.4553 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.8484 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4700 XXZZ= -24.3110 YYZZ= -24.3110 XXYZ= -1.8484 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.989445452460D+01 E-N=-2.721144236234D+02 KE= 8.262500253480D+01 Symmetry A' KE= 7.848914674006D+01 Symmetry A" KE= 4.135855794743D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000386728 0.000223278 0.000427500 2 1 0.000000000 -0.000446556 0.000427500 3 1 0.000386728 0.000223278 0.000427500 4 1 0.000000000 -0.005871448 -0.002621959 5 1 0.005084823 0.002935724 -0.002621959 6 1 -0.005084823 0.002935724 -0.002621959 7 5 0.000000000 0.000000000 -0.000923591 8 7 0.000000000 0.000000000 0.007506969 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506969 RMS 0.002756808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006410902 RMS 0.002125701 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.05689 0.05689 0.06486 0.06486 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17491 0.23843 0.23843 0.23843 Eigenvalues --- 0.43320 0.43320 0.433201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.02641765D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00585619 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28945 -0.00054 0.00000 -0.00228 -0.00228 2.28718 R2 2.28945 -0.00054 0.00000 -0.00228 -0.00228 2.28718 R3 2.28945 -0.00054 0.00000 -0.00228 -0.00228 2.28718 R4 1.93977 -0.00641 0.00000 -0.01479 -0.01479 1.92498 R5 1.93977 -0.00641 0.00000 -0.01479 -0.01479 1.92498 R6 1.93977 -0.00641 0.00000 -0.01479 -0.01479 1.92498 R7 3.23320 -0.00036 0.00000 -0.00205 -0.00205 3.23115 A1 1.97806 0.00033 0.00000 0.00207 0.00206 1.98013 A2 1.97806 0.00033 0.00000 0.00207 0.00206 1.98013 A3 1.83712 -0.00040 0.00000 -0.00249 -0.00250 1.83462 A4 1.97806 0.00033 0.00000 0.00207 0.00206 1.98013 A5 1.83712 -0.00040 0.00000 -0.00249 -0.00250 1.83462 A6 1.83712 -0.00040 0.00000 -0.00249 -0.00250 1.83462 A7 1.90814 0.00048 0.00000 0.00302 0.00301 1.91115 A8 1.90814 0.00048 0.00000 0.00302 0.00301 1.91115 A9 1.91312 -0.00048 0.00000 -0.00300 -0.00301 1.91011 A10 1.90814 0.00048 0.00000 0.00302 0.00301 1.91115 A11 1.91312 -0.00048 0.00000 -0.00300 -0.00301 1.91011 A12 1.91312 -0.00048 0.00000 -0.00300 -0.00301 1.91011 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.006411 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.011995 0.001800 NO RMS Displacement 0.005856 0.001200 NO Predicted change in Energy=-1.514362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011903 -0.584222 -1.269027 2 1 0 0.000000 1.168445 -1.269027 3 1 0 -1.011903 -0.584222 -1.269027 4 1 0 0.000000 0.960574 1.095495 5 1 0 -0.831882 -0.480287 1.095495 6 1 0 0.831882 -0.480287 1.095495 7 5 0 0.000000 0.000000 -0.953408 8 7 0 0.000000 0.000000 0.756442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023806 0.000000 3 H 2.023806 2.023806 0.000000 4 H 3.000218 2.373642 3.000218 0.000000 5 H 3.000218 3.000218 2.373642 1.663763 0.000000 6 H 2.373642 3.000218 3.000218 1.663763 1.663763 7 B 1.210322 1.210322 1.210322 2.262898 2.262898 8 N 2.338330 2.338330 2.338330 1.018656 1.018656 6 7 8 6 H 0.000000 7 B 2.262898 0.000000 8 N 1.018656 1.709850 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011903 -0.584222 -1.269441 2 1 0 0.000000 1.168445 -1.269441 3 1 0 -1.011903 -0.584222 -1.269441 4 1 0 0.000000 0.960574 1.095081 5 1 0 -0.831882 -0.480287 1.095081 6 1 0 0.831882 -0.480287 1.095081 7 5 0 0.000000 0.000000 -0.953823 8 7 0 0.000000 0.000000 0.756028 --------------------------------------------------------------------- Rotational constants (GHZ): 73.0569027 16.8625854 16.8625854 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 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. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0254263517 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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 orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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 ints in memory in canonical form, NReq=1049836. SCF Done: E(RB3LYP) = -83.1911702225 A.U. after 7 cycles Convg = 0.7008D-08 -V/T = 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033294 0.000019222 -0.000020339 2 1 0.000000000 -0.000038444 -0.000020339 3 1 0.000033294 0.000019222 -0.000020339 4 1 0.000000000 0.000067265 -0.000513945 5 1 -0.000058253 -0.000033633 -0.000513945 6 1 0.000058253 -0.000033633 -0.000513945 7 5 0.000000000 0.000000000 -0.000443085 8 7 0.000000000 0.000000000 0.002045938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045938 RMS 0.000465200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000504102 RMS 0.000248614 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-04 DEPred=-1.51D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2800D-02 Trust test= 1.05D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05721 0.05721 0.06511 0.06511 Eigenvalues --- 0.14780 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16118 0.17584 0.23841 0.23843 0.23843 Eigenvalues --- 0.43320 0.43320 0.444681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08600994D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04118. Iteration 1 RMS(Cart)= 0.00118428 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 5.83D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28718 -0.00003 -0.00009 -0.00012 -0.00022 2.28696 R2 2.28718 -0.00003 -0.00009 -0.00012 -0.00022 2.28696 R3 2.28718 -0.00003 -0.00009 -0.00012 -0.00022 2.28696 R4 1.92498 -0.00011 -0.00061 -0.00017 -0.00078 1.92421 R5 1.92498 -0.00011 -0.00061 -0.00017 -0.00078 1.92421 R6 1.92498 -0.00011 -0.00061 -0.00017 -0.00078 1.92421 R7 3.23115 0.00050 -0.00008 0.00302 0.00293 3.23408 A1 1.98013 -0.00003 0.00009 -0.00023 -0.00015 1.97998 A2 1.98013 -0.00003 0.00009 -0.00023 -0.00015 1.97998 A3 1.83462 0.00004 -0.00010 0.00028 0.00018 1.83480 A4 1.98013 -0.00003 0.00009 -0.00023 -0.00015 1.97998 A5 1.83462 0.00004 -0.00010 0.00028 0.00018 1.83480 A6 1.83462 0.00004 -0.00010 0.00028 0.00018 1.83480 A7 1.91115 0.00049 0.00012 0.00315 0.00327 1.91442 A8 1.91115 0.00049 0.00012 0.00315 0.00327 1.91442 A9 1.91011 -0.00049 -0.00012 -0.00316 -0.00328 1.90683 A10 1.91115 0.00049 0.00012 0.00315 0.00327 1.91442 A11 1.91011 -0.00049 -0.00012 -0.00316 -0.00328 1.90683 A12 1.91011 -0.00049 -0.00012 -0.00316 -0.00328 1.90683 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.003927 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.711919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011758 -0.584139 -1.268681 2 1 0 0.000000 1.168277 -1.268681 3 1 0 -1.011758 -0.584139 -1.268681 4 1 0 0.000000 0.961295 1.094281 5 1 0 -0.832506 -0.480648 1.094281 6 1 0 0.832506 -0.480648 1.094281 7 5 0 0.000000 0.000000 -0.952882 8 7 0 0.000000 0.000000 0.758520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023516 0.000000 3 H 2.023516 2.023516 0.000000 4 H 2.999268 2.372009 2.999268 0.000000 5 H 2.999268 2.999268 2.372009 1.665012 0.000000 6 H 2.372009 2.999268 2.999268 1.665012 1.665012 7 B 1.210207 1.210207 1.210207 2.261628 2.261628 8 N 2.339747 2.339747 2.339747 1.018245 1.018245 6 7 8 6 H 0.000000 7 B 2.261628 0.000000 8 N 1.018245 1.711402 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011758 -0.584139 -1.269905 2 1 0 0.000000 1.168277 -1.269905 3 1 0 -1.011758 -0.584139 -1.269905 4 1 0 0.000000 0.961295 1.093057 5 1 0 -0.832506 -0.480648 1.093057 6 1 0 0.832506 -0.480648 1.093057 7 5 0 0.000000 0.000000 -0.954106 8 7 0 0.000000 0.000000 0.757296 --------------------------------------------------------------------- Rotational constants (GHZ): 73.0251562 16.8487030 16.8487030 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 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. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0199099308 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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 orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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 ints in memory in canonical form, NReq=1049836. SCF Done: E(RB3LYP) = -83.1911779680 A.U. after 7 cycles Convg = 0.2026D-08 -V/T = 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013941 -0.000008049 0.000020829 2 1 0.000000000 0.000016097 0.000020829 3 1 -0.000013941 -0.000008049 0.000020829 4 1 0.000000000 0.000114780 -0.000141793 5 1 -0.000099403 -0.000057390 -0.000141793 6 1 0.000099403 -0.000057390 -0.000141793 7 5 0.000000000 0.000000000 -0.000411802 8 7 0.000000000 0.000000000 0.000774693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774693 RMS 0.000190575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000349315 RMS 0.000104253 Search for a local minimum. Step number 3 out of a maximum of 38 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 DE= -7.75D-06 DEPred=-5.71D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 8.67D-03 DXNew= 5.0454D-01 2.6007D-02 Trust test= 1.36D+00 RLast= 8.67D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05756 0.05756 0.06509 0.06509 Eigenvalues --- 0.09074 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16339 0.17904 0.23843 0.23843 0.23896 Eigenvalues --- 0.43320 0.43320 0.465301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.47295015D-07. DIIS coeffs: 1.56392 -0.56392 Iteration 1 RMS(Cart)= 0.00068459 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 ClnCor: largest displacement from symmetrization is 3.50D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28696 0.00001 -0.00012 0.00012 0.00000 2.28696 R2 2.28696 0.00001 -0.00012 0.00012 0.00000 2.28696 R3 2.28696 0.00001 -0.00012 0.00012 0.00000 2.28696 R4 1.92421 0.00006 -0.00044 0.00028 -0.00016 1.92404 R5 1.92421 0.00006 -0.00044 0.00028 -0.00016 1.92404 R6 1.92421 0.00006 -0.00044 0.00028 -0.00016 1.92404 R7 3.23408 0.00035 0.00165 0.00159 0.00324 3.23732 A1 1.97998 0.00003 -0.00008 0.00038 0.00030 1.98028 A2 1.97998 0.00003 -0.00008 0.00038 0.00030 1.98028 A3 1.83480 -0.00003 0.00010 -0.00046 -0.00036 1.83444 A4 1.97998 0.00003 -0.00008 0.00038 0.00030 1.98028 A5 1.83480 -0.00003 0.00010 -0.00046 -0.00036 1.83444 A6 1.83480 -0.00003 0.00010 -0.00046 -0.00036 1.83444 A7 1.91442 0.00017 0.00184 0.00004 0.00188 1.91630 A8 1.91442 0.00017 0.00184 0.00004 0.00188 1.91630 A9 1.90683 -0.00017 -0.00185 -0.00004 -0.00190 1.90493 A10 1.91442 0.00017 0.00184 0.00004 0.00188 1.91630 A11 1.90683 -0.00017 -0.00185 -0.00004 -0.00190 1.90493 A12 1.90683 -0.00017 -0.00185 -0.00004 -0.00190 1.90493 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.002636 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-1.521417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011857 -0.584196 -1.268579 2 1 0 0.000000 1.168391 -1.268579 3 1 0 -1.011857 -0.584196 -1.268579 4 1 0 0.000000 0.961851 1.093821 5 1 0 -0.832987 -0.480925 1.093821 6 1 0 0.832987 -0.480925 1.093821 7 5 0 0.000000 0.000000 -0.953201 8 7 0 0.000000 0.000000 0.759915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023713 0.000000 3 H 2.023713 2.023713 0.000000 4 H 2.999175 2.371412 2.999175 0.000000 5 H 2.999175 2.999175 2.371412 1.665974 0.000000 6 H 2.371412 2.999175 2.999175 1.665974 1.665974 7 B 1.210207 1.210207 1.210207 2.261737 2.261737 8 N 2.340925 2.340925 2.340925 1.018160 1.018160 6 7 8 6 H 0.000000 7 B 2.261737 0.000000 8 N 1.018160 1.713116 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011857 -0.584196 -1.270198 2 1 0 0.000000 1.168391 -1.270198 3 1 0 -1.011857 -0.584196 -1.270198 4 1 0 0.000000 0.961851 1.092203 5 1 0 -0.832987 -0.480925 1.092203 6 1 0 0.832987 -0.480925 1.092203 7 5 0 0.000000 0.000000 -0.954819 8 7 0 0.000000 0.000000 0.758297 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9825960 16.8291029 16.8291029 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 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. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0070074970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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 orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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 ints in memory in canonical form, NReq=1049836. SCF Done: E(RB3LYP) = -83.1911796555 A.U. after 7 cycles Convg = 0.7956D-09 -V/T = 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003378 -0.000001951 0.000031363 2 1 0.000000000 0.000003901 0.000031363 3 1 -0.000003378 -0.000001951 0.000031363 4 1 0.000000000 0.000021972 0.000022526 5 1 -0.000019029 -0.000010986 0.000022526 6 1 0.000019029 -0.000010986 0.000022526 7 5 0.000000000 0.000000000 -0.000225338 8 7 0.000000000 0.000000000 0.000063672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225338 RMS 0.000050332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131249 RMS 0.000032699 Search for a local minimum. Step number 4 out of a maximum of 38 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= -1.69D-06 DEPred=-1.52D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 5.71D-03 DXNew= 5.0454D-01 1.7144D-02 Trust test= 1.11D+00 RLast= 5.71D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05776 0.05776 0.06513 0.06513 Eigenvalues --- 0.07852 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16516 0.19220 0.23843 0.23843 0.23855 Eigenvalues --- 0.43320 0.43320 0.439741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.51517683D-08. DIIS coeffs: 1.66458 -1.02154 0.35696 Iteration 1 RMS(Cart)= 0.00024452 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28696 0.00000 0.00008 -0.00012 -0.00005 2.28691 R2 2.28696 0.00000 0.00008 -0.00012 -0.00005 2.28691 R3 2.28696 0.00000 0.00008 -0.00012 -0.00005 2.28691 R4 1.92404 0.00003 0.00017 -0.00013 0.00004 1.92409 R5 1.92404 0.00003 0.00017 -0.00013 0.00004 1.92409 R6 1.92404 0.00003 0.00017 -0.00013 0.00004 1.92409 R7 3.23732 0.00013 0.00111 0.00031 0.00142 3.23874 A1 1.98028 0.00004 0.00025 0.00011 0.00036 1.98064 A2 1.98028 0.00004 0.00025 0.00011 0.00036 1.98064 A3 1.83444 -0.00004 -0.00030 -0.00014 -0.00044 1.83400 A4 1.98028 0.00004 0.00025 0.00011 0.00036 1.98064 A5 1.83444 -0.00004 -0.00030 -0.00014 -0.00044 1.83400 A6 1.83444 -0.00004 -0.00030 -0.00014 -0.00044 1.83400 A7 1.91630 -0.00001 0.00008 -0.00004 0.00005 1.91635 A8 1.91630 -0.00001 0.00008 -0.00004 0.00005 1.91635 A9 1.90493 0.00001 -0.00009 0.00004 -0.00005 1.90488 A10 1.91630 -0.00001 0.00008 -0.00004 0.00005 1.91635 A11 1.90493 0.00001 -0.00009 0.00004 -0.00005 1.90488 A12 1.90493 0.00001 -0.00009 0.00004 -0.00005 1.90488 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-7.906636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2102 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2102 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2102 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0182 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0182 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0182 -DE/DX = 0.0 ! ! R7 R(7,8) 1.7131 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.4615 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.4615 -DE/DX = 0.0 ! ! A3 A(1,7,8) 105.1056 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.4615 -DE/DX = 0.0 ! ! A5 A(2,7,8) 105.1056 -DE/DX = 0.0 ! ! A6 A(3,7,8) 105.1056 -DE/DX = 0.0 ! ! A7 A(4,8,5) 109.796 -DE/DX = 0.0 ! ! A8 A(4,8,6) 109.796 -DE/DX = 0.0 ! ! A9 A(4,8,7) 109.1444 -DE/DX = 0.0 ! ! A10 A(5,8,6) 109.796 -DE/DX = 0.0 ! ! A11 A(5,8,7) 109.1444 -DE/DX = 0.0 ! ! A12 A(6,8,7) 109.1444 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 120.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -120.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 0.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 120.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -120.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -120.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 0.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011857 -0.584196 -1.268579 2 1 0 0.000000 1.168391 -1.268579 3 1 0 -1.011857 -0.584196 -1.268579 4 1 0 0.000000 0.961851 1.093821 5 1 0 -0.832987 -0.480925 1.093821 6 1 0 0.832987 -0.480925 1.093821 7 5 0 0.000000 0.000000 -0.953201 8 7 0 0.000000 0.000000 0.759915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023713 0.000000 3 H 2.023713 2.023713 0.000000 4 H 2.999175 2.371412 2.999175 0.000000 5 H 2.999175 2.999175 2.371412 1.665974 0.000000 6 H 2.371412 2.999175 2.999175 1.665974 1.665974 7 B 1.210207 1.210207 1.210207 2.261737 2.261737 8 N 2.340925 2.340925 2.340925 1.018160 1.018160 6 7 8 6 H 0.000000 7 B 2.261737 0.000000 8 N 1.018160 1.713116 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011857 -0.584196 -1.270198 2 1 0 0.000000 1.168391 -1.270198 3 1 0 -1.011857 -0.584196 -1.270198 4 1 0 0.000000 0.961851 1.092203 5 1 0 -0.832987 -0.480925 1.092203 6 1 0 0.832987 -0.480925 1.092203 7 5 0 0.000000 0.000000 -0.954819 8 7 0 0.000000 0.000000 0.758297 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9825960 16.8291029 16.8291029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.40407 -6.67099 -0.94937 -0.55405 -0.55405 Alpha occ. eigenvalues -- -0.49551 -0.34435 -0.26563 -0.26563 Alpha virt. eigenvalues -- 0.02579 0.09947 0.09947 0.17791 0.22891 Alpha virt. eigenvalues -- 0.22891 0.24775 0.46114 0.46114 0.49813 Alpha virt. eigenvalues -- 0.69838 0.75642 0.75642 0.79666 0.85978 Alpha virt. eigenvalues -- 0.85978 0.91014 1.04523 1.05060 1.05060 Alpha virt. eigenvalues -- 1.50594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.761645 -0.024608 -0.024608 0.001686 0.001686 -0.003441 2 H -0.024608 0.761645 -0.024608 -0.003441 0.001686 0.001686 3 H -0.024608 -0.024608 0.761645 0.001686 -0.003441 0.001686 4 H 0.001686 -0.003441 0.001686 0.384200 -0.021147 -0.021147 5 H 0.001686 0.001686 -0.003441 -0.021147 0.384200 -0.021147 6 H -0.003441 0.001686 0.001686 -0.021147 -0.021147 0.384200 7 B 0.419824 0.419824 0.419824 -0.009022 -0.009022 -0.009022 8 N -0.029919 -0.029919 -0.029919 0.313345 0.313345 0.313345 7 8 1 H 0.419824 -0.029919 2 H 0.419824 -0.029919 3 H 0.419824 -0.029919 4 H -0.009022 0.313345 5 H -0.009022 0.313345 6 H -0.009022 0.313345 7 B 3.652581 0.074034 8 N 0.074034 6.871392 Mulliken atomic charges: 1 1 H -0.102265 2 H -0.102265 3 H -0.102265 4 H 0.353841 5 H 0.353841 6 H 0.353841 7 B 0.040979 8 N -0.795706 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.265818 8 N 0.265818 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 120.6252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7302 Tot= 5.7302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6192 YY= -15.6192 ZZ= -16.3383 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2397 YY= 0.2397 ZZ= -0.4794 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5713 ZZZ= 18.7172 XYY= 0.0000 XXY= -0.5713 XXZ= 8.4294 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.4294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2761 YYYY= -34.2761 ZZZZ= -111.1936 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.8179 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4254 XXZZ= -24.2623 YYZZ= -24.2623 XXYZ= -1.8179 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.000700749703D+01 E-N=-2.723611636731D+02 KE= 8.266643978222D+01 Symmetry A' KE= 7.851454196883D+01 Symmetry A" KE= 4.151897813389D+00 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|6-31G|B1H6N1|SB807|06-Dec-2009|0||# opt b3lyp/6-31g geom=connectivity||Eclipsed||0,1|H,1.0118565987,-0.584 1956829,-1.2685794545|H,0.0000000023,1.16839136,-1.2685794545|H,-1.011 856601,-0.5841956788,-1.2685794545|H,0.0000000019,0.9618508069,1.09382 11858|H,-0.8329872348,-0.4809254026,1.0938211858|H,0.8329872329,-0.480 9254059,1.0938211858|B,0.,-0.0000000006,-0.9532007512|N,0.,-0.00000000 06,0.7599153469||Version=IA32W-G09RevA.02|State=1-A1|HF=-83.1911797|RM SD=7.956e-010|RMSF=5.033e-005|Dipole=0.,0.,2.2544519|Quadrupole=0.1782 177,0.1782177,-0.3564354,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 06 20:53:58 2009.