Entering Link 1 = C:\G09W\l1.exe PID= 3356. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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(3-21G).chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.49289 -0.15434 0.87365 H -2.49289 -0.15434 -0.87365 H -2.49289 -1.66755 0. H -0.23955 -1.16332 -0.87355 H -0.23955 0.35006 -0.0002 H -0.23955 -1.16298 0.87375 B -2.13622 -0.65875 0. N -0.59622 -0.65875 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4713 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9889 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0111 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9889 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0111 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9889 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9889 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9889 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9889 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0111 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 -2.492887 -0.154345 0.873652 2 1 0 -2.492887 -0.154345 -0.873652 3 1 0 -2.492887 -1.667553 0.000000 4 1 0 -0.239554 -1.163320 -0.873554 5 1 0 -0.239554 0.350058 -0.000195 6 1 0 -0.239553 -1.162981 0.873749 7 5 0 -2.136220 -0.658747 0.000000 8 7 0 -0.596220 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 3.024610 2.468915 2.468777 0.000000 5 H 2.468915 2.468776 3.024610 1.747303 0.000000 6 H 2.468777 3.024610 2.468915 1.747303 1.747303 7 B 1.070000 1.070000 1.070000 2.148263 2.148263 8 N 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 B 2.148263 0.000000 8 N 1.070000 1.540000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.008829 -1.008767 -1.212222 2 1 0 -0.878033 0.496737 -1.212222 3 1 0 0.869204 0.512030 -1.212222 4 1 0 -0.008633 1.008769 1.041111 5 1 0 -0.869303 -0.511861 1.041111 6 1 0 0.877936 -0.496908 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231552 19.8877549 19.8877549 Standard basis: 3-21G (6D, 7F) There are 30 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, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3267005441 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= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (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 ints in memory in canonical form, NReq=1049356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7232912870 A.U. after 11 cycles Convg = 0.5236D-08 -V/T = 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34604 -6.56831 -0.93969 -0.54383 -0.54383 Alpha occ. eigenvalues -- -0.52073 -0.36369 -0.26183 -0.26183 Alpha virt. eigenvalues -- 0.03324 0.10518 0.10518 0.22941 0.27374 Alpha virt. eigenvalues -- 0.27374 0.43599 0.48545 0.48545 0.55555 Alpha virt. eigenvalues -- 0.77168 0.90950 0.92313 0.92313 1.14876 Alpha virt. eigenvalues -- 1.14876 1.26787 1.33337 1.33337 1.42246 Alpha virt. eigenvalues -- 2.47071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.622499 -0.027123 -0.027123 0.003901 -0.003501 -0.003504 2 H -0.027123 0.622499 -0.027123 -0.003501 -0.003504 0.003901 3 H -0.027123 -0.027123 0.622499 -0.003504 0.003901 -0.003501 4 H 0.003901 -0.003501 -0.003504 0.438092 -0.021948 -0.021948 5 H -0.003501 -0.003504 0.003901 -0.021948 0.438092 -0.021948 6 H -0.003504 0.003901 -0.003501 -0.021948 -0.021948 0.438092 7 B 0.439050 0.439050 0.439050 -0.036313 -0.036313 -0.036313 8 N -0.023860 -0.023860 -0.023860 0.307492 0.307492 0.307492 7 8 1 H 0.439050 -0.023860 2 H 0.439050 -0.023860 3 H 0.439050 -0.023860 4 H -0.036313 0.307492 5 H -0.036313 0.307492 6 H -0.036313 0.307492 7 B 4.009770 0.156394 8 N 0.156394 6.690514 Mulliken atomic charges: 1 1 H 0.019663 2 H 0.019663 3 H 0.019663 4 H 0.337730 5 H 0.337730 6 H 0.337730 7 B -0.374375 8 N -0.697803 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 108.1699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7699 Tot= 5.7699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9886 YY= -14.9886 ZZ= -16.0625 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3580 YY= 0.3580 ZZ= -0.7159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0421 YYY= 1.6313 ZZZ= 16.2554 XYY= -0.0421 XXY= -1.6313 XXZ= 7.5025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5025 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.6948 YYYY= -29.6948 ZZZZ= -94.9876 XXXY= 0.0000 XXXZ= 0.0287 YYYX= 0.0000 YYYZ= 1.1228 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8983 XXZZ= -20.3353 YYZZ= -20.3353 XXYZ= -1.1228 YYXZ= -0.0287 ZZXY= 0.0000 N-N= 4.232670054407D+01 E-N=-2.759342527810D+02 KE= 8.225339051200D+01 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 -0.024936236 0.043947859 0.076112205 2 1 -0.024936229 0.043941174 -0.076116067 3 1 -0.024936229 -0.087889035 0.000003859 4 1 -0.004549568 0.014267785 0.024697010 5 1 -0.004549566 -0.028522131 0.000007759 6 1 -0.004549566 0.014254346 -0.024704770 7 5 0.027417545 0.000000001 0.000000001 8 7 0.061039848 0.000000002 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.087889035 RMS 0.036525739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091174655 RMS 0.032720477 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 --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.98273256D-02 EMin= 3.69149263D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.06353083 RMS(Int)= 0.00075662 Iteration 2 RMS(Cart)= 0.00106015 RMS(Int)= 0.00011309 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00011308 ClnCor: largest displacement from symmetrization is 2.96D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.09117 0.00000 0.15238 0.15238 2.17439 R2 2.02201 0.09117 0.00000 0.15238 0.15238 2.17439 R3 2.02201 0.09117 0.00000 0.15238 0.15238 2.17439 R4 2.02201 -0.02841 0.00000 -0.04748 -0.04748 1.97453 R5 2.02201 -0.02841 0.00000 -0.04748 -0.04748 1.97453 R6 2.02201 -0.02841 0.00000 -0.04748 -0.04748 1.97453 R7 2.91018 0.04739 0.00000 0.09864 0.09864 3.00882 A1 1.91063 0.00585 0.00000 0.01881 0.01861 1.92924 A2 1.91063 0.00585 0.00000 0.01881 0.01861 1.92924 A3 1.91063 -0.00585 0.00000 -0.01881 -0.01900 1.89163 A4 1.91063 0.00585 0.00000 0.01881 0.01861 1.92924 A5 1.91063 -0.00585 0.00000 -0.01881 -0.01900 1.89163 A6 1.91063 -0.00585 0.00000 -0.01881 -0.01900 1.89163 A7 1.91063 -0.00528 0.00000 -0.01696 -0.01711 1.89353 A8 1.91063 -0.00528 0.00000 -0.01696 -0.01711 1.89353 A9 1.91063 0.00528 0.00000 0.01696 0.01681 1.92744 A10 1.91063 -0.00528 0.00000 -0.01696 -0.01711 1.89353 A11 1.91063 0.00528 0.00000 0.01696 0.01681 1.92744 A12 1.91063 0.00528 0.00000 0.01696 0.01681 1.92744 D1 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D2 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 D3 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D4 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 D5 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D6 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D7 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D8 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D9 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 Item Value Threshold Converged? Maximum Force 0.091175 0.000450 NO RMS Force 0.032720 0.000300 NO Maximum Displacement 0.157065 0.001800 NO RMS Displacement 0.063254 0.001200 NO Predicted change in Energy=-3.567612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.525912 -0.112778 0.945626 2 1 0 -2.525912 -0.112795 -0.945636 3 1 0 -2.525912 -1.750668 0.000010 4 1 0 -0.206045 -1.148465 -0.847857 5 1 0 -0.206045 0.320377 -0.000180 6 1 0 -0.206045 -1.148154 0.848037 7 5 0 -2.163045 -0.658747 0.000000 8 7 0 -0.570847 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.891263 0.000000 3 H 1.891263 1.891263 0.000000 4 H 3.109825 2.542431 2.542304 0.000000 5 H 2.542431 2.542304 3.109825 1.695894 0.000000 6 H 2.542304 3.109825 2.542431 1.695894 1.695894 7 B 1.150636 1.150636 1.150636 2.188272 2.188272 8 N 2.239323 2.239323 2.239323 1.044876 1.044876 6 7 8 6 H 0.000000 7 B 2.188272 0.000000 8 N 1.044876 1.592198 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.545969 0.945626 -1.247744 2 1 0 0.545952 -0.945636 -1.247744 3 1 0 -1.091921 0.000010 -1.247744 4 1 0 -0.489718 -0.847857 1.072123 5 1 0 0.979125 -0.000180 1.072123 6 1 0 -0.489407 0.848037 1.072123 7 5 0 0.000000 0.000000 -0.884877 8 7 0 0.000000 0.000000 0.707321 --------------------------------------------------------------------- Rotational constants (GHZ): 77.7096767 18.6790265 18.6790265 Standard basis: 3-21G (6D, 7F) There are 30 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, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2911691422 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= 30 NBsUse= 30 1.00D-06 NBFU= 30 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1049356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7579695530 A.U. after 12 cycles Convg = 0.6533D-08 -V/T = 2.0090 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 -0.006073540 0.016099943 0.027884502 2 1 -0.006073538 0.016098715 -0.027885211 3 1 -0.006073538 -0.032198658 0.000000708 4 1 -0.003365928 0.005543409 0.009597241 5 1 -0.003365927 -0.011083159 0.000002112 6 1 -0.003365927 0.005539750 -0.009599354 7 5 -0.005477149 0.000000000 0.000000000 8 7 0.033795546 0.000000001 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.033795546 RMS 0.014135594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032470971 RMS 0.012350535 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.47D-02 DEPred=-3.57D-02 R= 9.72D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05629 0.05629 0.06006 0.06006 Eigenvalues --- 0.15704 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16145 0.27672 0.36982 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.393781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89359161D-03 EMin= 3.69149269D-03 Quartic linear search produced a step of 0.82614. Iteration 1 RMS(Cart)= 0.05485454 RMS(Int)= 0.00217186 Iteration 2 RMS(Cart)= 0.00261214 RMS(Int)= 0.00084487 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00084484 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084484 ClnCor: largest displacement from symmetrization is 4.22D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17439 0.03247 0.12589 -0.00690 0.11899 2.29338 R2 2.17439 0.03247 0.12589 -0.00690 0.11899 2.29338 R3 2.17439 0.03247 0.12589 -0.00690 0.11899 2.29338 R4 1.97453 -0.01156 -0.03922 -0.00490 -0.04412 1.93041 R5 1.97453 -0.01156 -0.03922 -0.00490 -0.04412 1.93041 R6 1.97453 -0.01156 -0.03922 -0.00490 -0.04412 1.93041 R7 3.00882 0.02370 0.08149 0.04393 0.12542 3.13424 A1 1.92924 0.00477 0.01537 0.03402 0.04741 1.97665 A2 1.92924 0.00477 0.01537 0.03402 0.04741 1.97665 A3 1.89163 -0.00497 -0.01570 -0.03548 -0.05282 1.83881 A4 1.92924 0.00477 0.01537 0.03402 0.04741 1.97665 A5 1.89163 -0.00497 -0.01570 -0.03548 -0.05282 1.83881 A6 1.89163 -0.00497 -0.01570 -0.03548 -0.05282 1.83881 A7 1.89353 -0.00071 -0.01413 0.01057 -0.00369 1.88984 A8 1.89353 -0.00071 -0.01413 0.01057 -0.00369 1.88984 A9 1.92744 0.00068 0.01389 -0.01021 0.00355 1.93099 A10 1.89353 -0.00071 -0.01413 0.01057 -0.00369 1.88984 A11 1.92744 0.00068 0.01389 -0.01021 0.00355 1.93099 A12 1.92744 0.00068 0.01389 -0.01021 0.00355 1.93099 D1 3.14142 0.00000 0.00002 0.00004 0.00006 3.14147 D2 -1.04737 0.00000 0.00002 0.00004 0.00006 -1.04732 D3 1.04702 0.00000 0.00002 0.00004 0.00006 1.04708 D4 -1.04737 0.00000 0.00002 0.00004 0.00006 -1.04732 D5 1.04702 0.00000 0.00002 0.00004 0.00006 1.04708 D6 3.14142 0.00000 0.00002 0.00004 0.00006 3.14147 D7 1.04702 0.00000 0.00002 0.00004 0.00006 1.04708 D8 3.14142 0.00000 0.00002 0.00004 0.00006 3.14147 D9 -1.04737 0.00000 0.00002 0.00004 0.00006 -1.04732 Item Value Threshold Converged? Maximum Force 0.032471 0.000450 NO RMS Force 0.012351 0.000300 NO Maximum Displacement 0.148068 0.001800 NO RMS Displacement 0.054562 0.001200 NO Predicted change in Energy=-5.678528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.531387 -0.073577 1.013469 2 1 0 -2.531386 -0.073643 -1.013507 3 1 0 -2.531386 -1.829022 0.000038 4 1 0 -0.191388 -1.136860 -0.827827 5 1 0 -0.191388 0.297228 -0.000145 6 1 0 -0.191388 -1.136610 0.827972 7 5 0 -2.210004 -0.658747 0.000000 8 7 0 -0.551434 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026976 0.000000 3 H 2.026976 2.026976 0.000000 4 H 3.161729 2.576917 2.576827 0.000000 5 H 2.576917 2.576827 3.161729 1.655798 0.000000 6 H 2.576827 3.161729 2.576917 1.655798 1.655798 7 B 1.213602 1.213602 1.213602 2.233539 2.233539 8 N 2.299947 2.299947 2.299947 1.021529 1.021529 6 7 8 6 H 0.000000 7 B 2.233539 0.000000 8 N 1.021529 1.658570 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.585171 1.013469 -1.249254 2 1 0 0.585104 -1.013507 -1.249254 3 1 0 -1.170275 0.000038 -1.249254 4 1 0 -0.478113 -0.827827 1.090744 5 1 0 0.955976 -0.000145 1.090744 6 1 0 -0.477863 0.827972 1.090744 7 5 0 0.000000 0.000000 -0.927871 8 7 0 0.000000 0.000000 0.730698 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2019243 17.5994376 17.5994376 Standard basis: 3-21G (6D, 7F) There are 30 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, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4478604757 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= 30 NBsUse= 30 1.00D-06 NBFU= 30 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1049356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7662608535 A.U. after 10 cycles Convg = 0.3799D-08 -V/T = 2.0107 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 0.000125100 -0.000252963 -0.000438905 2 1 0.000125100 -0.000253621 0.000438525 3 1 0.000125100 0.000506584 0.000000380 4 1 0.000177898 -0.003279514 -0.005677722 5 1 0.000177897 0.006556808 -0.000001282 6 1 0.000177897 -0.003277294 0.005679004 7 5 -0.006014665 0.000000000 0.000000000 8 7 0.005105674 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006556808 RMS 0.002829392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006198745 RMS 0.002482373 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.29D-03 DEPred=-5.68D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 2.81D-01 DXNew= 8.4853D-01 8.4448D-01 Trust test= 1.46D+00 RLast= 2.81D-01 DXMaxT set to 8.44D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05592 0.05592 0.06552 0.06552 Eigenvalues --- 0.14609 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16249 0.23221 0.35200 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.399611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35509310D-04 EMin= 3.69149250D-03 Quartic linear search produced a step of -0.02169. Iteration 1 RMS(Cart)= 0.00811328 RMS(Int)= 0.00009367 Iteration 2 RMS(Cart)= 0.00008777 RMS(Int)= 0.00003661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003661 ClnCor: largest displacement from symmetrization is 2.12D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29338 -0.00052 -0.00258 0.00465 0.00207 2.29544 R2 2.29338 -0.00052 -0.00258 0.00465 0.00207 2.29544 R3 2.29338 -0.00052 -0.00258 0.00465 0.00207 2.29544 R4 1.93041 0.00620 0.00096 0.01414 0.01510 1.94551 R5 1.93041 0.00620 0.00096 0.01414 0.01510 1.94551 R6 1.93041 0.00620 0.00096 0.01414 0.01510 1.94551 R7 3.13424 0.00564 -0.00272 0.02439 0.02167 3.15591 A1 1.97665 -0.00002 -0.00103 0.00138 0.00039 1.97705 A2 1.97665 -0.00002 -0.00103 0.00138 0.00039 1.97705 A3 1.83881 0.00002 0.00115 -0.00165 -0.00047 1.83834 A4 1.97665 -0.00002 -0.00103 0.00138 0.00039 1.97705 A5 1.83881 0.00002 0.00115 -0.00165 -0.00047 1.83834 A6 1.83881 0.00002 0.00115 -0.00165 -0.00047 1.83834 A7 1.88984 0.00207 0.00008 0.01208 0.01209 1.90193 A8 1.88984 0.00207 0.00008 0.01208 0.01209 1.90193 A9 1.93099 -0.00198 -0.00008 -0.01159 -0.01174 1.91926 A10 1.88984 0.00207 0.00008 0.01208 0.01209 1.90193 A11 1.93099 -0.00198 -0.00008 -0.01159 -0.01174 1.91926 A12 1.93099 -0.00198 -0.00008 -0.01159 -0.01174 1.91926 D1 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D2 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 D3 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D4 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 D5 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D6 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D7 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D8 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D9 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 Item Value Threshold Converged? Maximum Force 0.006199 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.022055 0.001800 NO RMS Displacement 0.008105 0.001200 NO Predicted change in Energy=-2.732126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.533762 -0.072973 1.014514 2 1 0 -2.533762 -0.073040 -1.014552 3 1 0 -2.533762 -1.830229 0.000039 4 1 0 -0.191076 -1.142697 -0.837933 5 1 0 -0.191076 0.308899 -0.000146 6 1 0 -0.191076 -1.142444 0.838080 7 5 0 -2.212642 -0.658747 0.000000 8 7 0 -0.542605 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029066 0.000000 3 H 2.029066 2.029066 0.000000 4 H 3.172388 2.581383 2.581294 0.000000 5 H 2.581383 2.581294 3.172388 1.676013 0.000000 6 H 2.581294 3.172388 2.581383 1.676013 1.676013 7 B 1.214696 1.214696 1.214696 2.241221 2.241221 8 N 2.310211 2.310211 2.310211 1.029521 1.029521 6 7 8 6 H 0.000000 7 B 2.241221 0.000000 8 N 1.029521 1.670037 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.585774 1.014514 -1.253987 2 1 0 0.585707 -1.014552 -1.253987 3 1 0 -1.171482 0.000039 -1.253987 4 1 0 -0.483950 -0.837933 1.088700 5 1 0 0.967646 -0.000146 1.088700 6 1 0 -0.483697 0.838079 1.088700 7 5 0 0.000000 0.000000 -0.932866 8 7 0 0.000000 0.000000 0.737170 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4004986 17.4196562 17.4196562 Standard basis: 3-21G (6D, 7F) There are 30 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, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2310142706 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= 30 NBsUse= 30 1.00D-06 NBFU= 30 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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. 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=1049356. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665518674 A.U. after 9 cycles Convg = 0.3015D-08 -V/T = 2.0113 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 0.000498151 -0.000483832 -0.000838457 2 1 0.000498151 -0.000484209 0.000838240 3 1 0.000498151 0.000968041 0.000000217 4 1 -0.000772180 0.000403152 0.000698590 5 1 -0.000772180 -0.000806572 -0.000000155 6 1 -0.000772180 0.000403421 -0.000698435 7 5 -0.004366717 0.000000000 0.000000000 8 7 0.005188806 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188806 RMS 0.001490081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002872265 RMS 0.000765038 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.91D-04 DEPred=-2.73D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 4.49D-02 DXNew= 1.4202D+00 1.3482D-01 Trust test= 1.07D+00 RLast= 4.49D-02 DXMaxT set to 8.44D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05715 0.05715 0.06557 0.06557 Eigenvalues --- 0.12385 0.15641 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21658 0.34163 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.499251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.39790918D-05 EMin= 3.69149246D-03 Quartic linear search produced a step of 0.08365. Iteration 1 RMS(Cart)= 0.00207368 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 ClnCor: largest displacement from symmetrization is 9.15D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29544 -0.00107 0.00017 -0.00154 -0.00137 2.29407 R2 2.29544 -0.00107 0.00017 -0.00154 -0.00137 2.29407 R3 2.29544 -0.00107 0.00017 -0.00154 -0.00137 2.29407 R4 1.94551 -0.00102 0.00126 -0.00283 -0.00157 1.94394 R5 1.94551 -0.00102 0.00126 -0.00283 -0.00157 1.94394 R6 1.94551 -0.00102 0.00126 -0.00283 -0.00157 1.94394 R7 3.15591 0.00287 0.00181 0.01314 0.01495 3.17087 A1 1.97705 0.00025 0.00003 0.00205 0.00208 1.97913 A2 1.97705 0.00025 0.00003 0.00205 0.00208 1.97913 A3 1.83834 -0.00030 -0.00004 -0.00247 -0.00251 1.83583 A4 1.97705 0.00025 0.00003 0.00205 0.00208 1.97913 A5 1.83834 -0.00030 -0.00004 -0.00247 -0.00251 1.83583 A6 1.83834 -0.00030 -0.00004 -0.00247 -0.00251 1.83583 A7 1.90193 0.00044 0.00101 0.00333 0.00433 1.90626 A8 1.90193 0.00044 0.00101 0.00333 0.00433 1.90626 A9 1.91926 -0.00043 -0.00098 -0.00327 -0.00427 1.91498 A10 1.90193 0.00044 0.00101 0.00333 0.00433 1.90626 A11 1.91926 -0.00043 -0.00098 -0.00327 -0.00427 1.91498 A12 1.91926 -0.00043 -0.00098 -0.00327 -0.00427 1.91498 D1 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D2 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 D3 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D4 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 D5 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D6 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D7 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D8 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D9 -1.04732 0.00000 0.00000 0.00000 0.00000 -1.04732 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.008387 0.001800 NO RMS Displacement 0.002072 0.001200 NO Predicted change in Energy=-3.348190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.534106 -0.072922 1.014604 2 1 0 -2.534105 -0.072987 -1.014641 3 1 0 -2.534105 -1.830333 0.000037 4 1 0 -0.191054 -1.143053 -0.838547 5 1 0 -0.191054 0.309609 -0.000148 6 1 0 -0.191054 -1.142797 0.838695 7 5 0 -2.216118 -0.658747 0.000000 8 7 0 -0.538167 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029245 0.000000 3 H 2.029245 2.029245 0.000000 4 H 3.173207 2.581849 2.581757 0.000000 5 H 2.581849 2.581757 3.173207 1.677242 0.000000 6 H 2.581757 3.173207 2.581849 1.677242 1.677242 7 B 1.213972 1.213972 1.213972 2.244682 2.244682 8 N 2.314386 2.314386 2.314386 1.028689 1.028689 6 7 8 6 H 0.000000 7 B 2.244682 0.000000 8 N 1.028689 1.677951 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.585825 1.014604 -1.255037 2 1 0 0.585760 -1.014641 -1.255037 3 1 0 -1.171585 0.000037 -1.255037 4 1 0 -0.484306 -0.838547 1.088015 5 1 0 0.968356 -0.000148 1.088015 6 1 0 -0.484050 0.838695 1.088015 7 5 0 0.000000 0.000000 -0.937049 8 7 0 0.000000 0.000000 0.740902 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3498347 17.3186147 17.3186147 Standard basis: 3-21G (6D, 7F) There are 30 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, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1760785775 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= 30 NBsUse= 30 1.00D-06 NBFU= 30 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (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 ints in memory in canonical form, NReq=1049356. SCF Done: E(RB3LYP) = -82.7666010076 A.U. after 7 cycles Convg = 0.4023D-08 -V/T = 2.0114 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 0.000379923 -0.000377227 -0.000653764 2 1 0.000379923 -0.000377562 0.000653570 3 1 0.000379923 0.000754790 0.000000193 4 1 -0.000317488 0.000289637 0.000502054 5 1 -0.000317488 -0.000579610 -0.000000194 6 1 -0.000317488 0.000289973 -0.000501860 7 5 -0.002428816 0.000000000 0.000000000 8 7 0.002241511 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428816 RMS 0.000773948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001289048 RMS 0.000436058 Search for a local minimum. Step number 5 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 5 DE= -4.91D-05 DEPred=-3.35D-05 R= 1.47D+00 SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4202D+00 5.8445D-02 Trust test= 1.47D+00 RLast= 1.95D-02 DXMaxT set to 8.44D-01 Eigenvalues --- 0.00369 0.05760 0.05760 0.06583 0.06583 Eigenvalues --- 0.08767 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.20400 0.30337 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.478381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.25122880D-05. DIIS coeffs: 1.86907 -0.86907 Iteration 1 RMS(Cart)= 0.00176486 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29407 -0.00083 -0.00119 -0.00190 -0.00309 2.29099 R2 2.29407 -0.00083 -0.00119 -0.00190 -0.00309 2.29099 R3 2.29407 -0.00083 -0.00119 -0.00190 -0.00309 2.29099 R4 1.94394 -0.00065 -0.00137 -0.00054 -0.00190 1.94204 R5 1.94394 -0.00065 -0.00137 -0.00054 -0.00190 1.94204 R6 1.94394 -0.00065 -0.00137 -0.00054 -0.00190 1.94204 R7 3.17087 0.00129 0.01300 -0.00021 0.01278 3.18365 A1 1.97913 0.00019 0.00181 0.00068 0.00248 1.98161 A2 1.97913 0.00019 0.00181 0.00068 0.00248 1.98161 A3 1.83583 -0.00023 -0.00218 -0.00083 -0.00302 1.83281 A4 1.97913 0.00019 0.00181 0.00068 0.00248 1.98161 A5 1.83583 -0.00023 -0.00218 -0.00083 -0.00302 1.83281 A6 1.83583 -0.00023 -0.00218 -0.00083 -0.00302 1.83281 A7 1.90626 0.00010 0.00376 -0.00096 0.00279 1.90905 A8 1.90626 0.00010 0.00376 -0.00096 0.00279 1.90905 A9 1.91498 -0.00010 -0.00371 0.00095 -0.00277 1.91221 A10 1.90626 0.00010 0.00376 -0.00096 0.00279 1.90905 A11 1.91498 -0.00010 -0.00371 0.00095 -0.00277 1.91221 A12 1.91498 -0.00010 -0.00371 0.00095 -0.00277 1.91221 D1 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D2 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D3 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04706 D4 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 D5 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04706 D6 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D7 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04706 D8 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D9 -1.04732 0.00000 0.00000 -0.00001 -0.00001 -1.04733 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.007055 0.001800 NO RMS Displacement 0.001766 0.001200 NO Predicted change in Energy=-1.651982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.533880 -0.073240 1.014067 2 1 0 -2.533880 -0.073293 -1.014098 3 1 0 -2.533880 -1.829709 0.000031 4 1 0 -0.191045 -1.143065 -0.838551 5 1 0 -0.191045 0.309618 -0.000155 6 1 0 -0.191045 -1.142795 0.838707 7 5 0 -2.219851 -0.658747 0.000000 8 7 0 -0.535136 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028165 0.000000 3 H 2.028165 2.028165 0.000000 4 H 3.172632 2.581492 2.581390 0.000000 5 H 2.581492 2.581390 3.172632 1.677258 0.000000 6 H 2.581390 3.172632 2.581492 1.677258 1.677258 7 B 1.212339 1.212339 1.212339 2.248063 2.248063 8 N 2.316490 2.316490 2.316490 1.027682 1.027682 6 7 8 6 H 0.000000 7 B 2.248063 0.000000 8 N 1.027682 1.684715 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.585507 1.014067 -1.254992 2 1 0 0.585454 -1.014098 -1.254992 3 1 0 -1.170961 0.000031 -1.254992 4 1 0 -0.484317 -0.838551 1.087843 5 1 0 0.968365 -0.000155 1.087843 6 1 0 -0.484048 0.838707 1.087843 7 5 0 0.000000 0.000000 -0.940963 8 7 0 0.000000 0.000000 0.743752 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3950814 17.2380279 17.2380279 Standard basis: 3-21G (6D, 7F) There are 30 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, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1421512061 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= 30 NBsUse= 30 1.00D-06 NBFU= 30 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (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 ints in memory in canonical form, NReq=1049356. SCF Done: E(RB3LYP) = -82.7666187281 A.U. after 7 cycles Convg = 0.4935D-08 -V/T = 2.0113 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 0.000081699 -0.000085736 -0.000148921 2 1 0.000081699 -0.000086101 0.000148710 3 1 0.000081699 0.000171837 0.000000211 4 1 0.000051827 0.000036749 0.000064138 5 1 0.000051827 -0.000073920 -0.000000243 6 1 0.000051827 0.000037170 -0.000063895 7 5 -0.000319089 0.000000000 0.000000000 8 7 -0.000081487 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319089 RMS 0.000100316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187135 RMS 0.000075693 Search for a local minimum. Step number 6 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 5 6 DE= -1.77D-05 DEPred=-1.65D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.4202D+00 5.1524D-02 Trust test= 1.07D+00 RLast= 1.72D-02 DXMaxT set to 8.44D-01 Eigenvalues --- 0.00369 0.05789 0.05789 0.06613 0.06613 Eigenvalues --- 0.08673 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16307 0.19912 0.26689 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.452831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.34033788D-07. DIIS coeffs: 1.39390 -0.69868 0.30478 Iteration 1 RMS(Cart)= 0.00034436 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000248 ClnCor: largest displacement from symmetrization is 5.09D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29099 -0.00019 -0.00080 -0.00003 -0.00083 2.29016 R2 2.29099 -0.00019 -0.00080 -0.00003 -0.00083 2.29016 R3 2.29099 -0.00019 -0.00080 -0.00003 -0.00083 2.29016 R4 1.94204 -0.00005 -0.00027 0.00016 -0.00011 1.94193 R5 1.94204 -0.00005 -0.00027 0.00016 -0.00011 1.94193 R6 1.94204 -0.00005 -0.00027 0.00016 -0.00011 1.94193 R7 3.18365 0.00007 0.00048 0.00037 0.00084 3.18449 A1 1.98161 0.00004 0.00034 0.00001 0.00035 1.98196 A2 1.98161 0.00004 0.00034 0.00001 0.00035 1.98196 A3 1.83281 -0.00005 -0.00042 -0.00001 -0.00043 1.83238 A4 1.98161 0.00004 0.00034 0.00001 0.00035 1.98196 A5 1.83281 -0.00005 -0.00042 -0.00001 -0.00043 1.83238 A6 1.83281 -0.00005 -0.00042 -0.00001 -0.00043 1.83238 A7 1.90905 -0.00007 -0.00022 -0.00021 -0.00043 1.90862 A8 1.90905 -0.00007 -0.00022 -0.00021 -0.00043 1.90862 A9 1.91221 0.00007 0.00021 0.00021 0.00043 1.91264 A10 1.90905 -0.00007 -0.00022 -0.00021 -0.00043 1.90862 A11 1.91221 0.00007 0.00021 0.00021 0.00043 1.91264 A12 1.91221 0.00007 0.00021 0.00021 0.00043 1.91264 D1 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D2 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04734 D3 1.04706 0.00000 0.00000 -0.00001 -0.00001 1.04705 D4 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04734 D5 1.04706 0.00000 0.00000 -0.00001 -0.00001 1.04705 D6 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D7 1.04706 0.00000 0.00000 -0.00001 -0.00001 1.04705 D8 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D9 -1.04733 0.00000 0.00000 -0.00001 -0.00001 -1.04734 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.426201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2123 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2123 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2123 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0277 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0277 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0277 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6847 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.538 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.538 -DE/DX = 0.0 ! ! A3 A(1,7,8) 105.0124 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.538 -DE/DX = 0.0 ! ! A5 A(2,7,8) 105.0124 -DE/DX = 0.0 ! ! A6 A(3,7,8) 105.0124 -DE/DX = 0.0 ! ! A7 A(4,8,5) 109.3805 -DE/DX = -0.0001 ! ! A8 A(4,8,6) 109.3805 -DE/DX = -0.0001 ! ! A9 A(4,8,7) 109.5618 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 109.3805 -DE/DX = -0.0001 ! ! A11 A(5,8,7) 109.5618 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 109.5618 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) 179.9923 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0077 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9923 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0077 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9923 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9923 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9923 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9923 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.533880 -0.073240 1.014067 2 1 0 -2.533880 -0.073293 -1.014098 3 1 0 -2.533880 -1.829709 0.000031 4 1 0 -0.191045 -1.143065 -0.838551 5 1 0 -0.191045 0.309618 -0.000155 6 1 0 -0.191045 -1.142795 0.838707 7 5 0 -2.219851 -0.658747 0.000000 8 7 0 -0.535136 -0.658747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028165 0.000000 3 H 2.028165 2.028165 0.000000 4 H 3.172632 2.581492 2.581390 0.000000 5 H 2.581492 2.581390 3.172632 1.677258 0.000000 6 H 2.581390 3.172632 2.581492 1.677258 1.677258 7 B 1.212339 1.212339 1.212339 2.248063 2.248063 8 N 2.316490 2.316490 2.316490 1.027682 1.027682 6 7 8 6 H 0.000000 7 B 2.248063 0.000000 8 N 1.027682 1.684715 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.585507 1.014067 -1.254992 2 1 0 0.585454 -1.014098 -1.254992 3 1 0 -1.170961 0.000031 -1.254992 4 1 0 -0.484317 -0.838551 1.087843 5 1 0 0.968365 -0.000155 1.087843 6 1 0 -0.484048 0.838707 1.087843 7 5 0 0.000000 0.000000 -0.940963 8 7 0 0.000000 0.000000 0.743752 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3950814 17.2380279 17.2380279 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33648 -6.62762 -0.94743 -0.55207 -0.55207 Alpha occ. eigenvalues -- -0.49992 -0.34468 -0.26559 -0.26559 Alpha virt. eigenvalues -- 0.04579 0.12401 0.12401 0.18627 0.23798 Alpha virt. eigenvalues -- 0.23798 0.31668 0.48418 0.48418 0.52797 Alpha virt. eigenvalues -- 0.83480 0.91404 0.91404 0.94458 1.12204 Alpha virt. eigenvalues -- 1.12204 1.21379 1.24832 1.24832 1.28679 Alpha virt. eigenvalues -- 2.40474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.674883 -0.021556 -0.021556 0.002245 -0.001833 -0.001834 2 H -0.021556 0.674883 -0.021556 -0.001833 -0.001834 0.002245 3 H -0.021556 -0.021556 0.674883 -0.001834 0.002245 -0.001833 4 H 0.002245 -0.001833 -0.001834 0.418354 -0.022588 -0.022588 5 H -0.001833 -0.001834 0.002245 -0.022588 0.418354 -0.022588 6 H -0.001834 0.002245 -0.001833 -0.022588 -0.022588 0.418354 7 B 0.417551 0.417551 0.417551 -0.025064 -0.025064 -0.025064 8 N -0.022118 -0.022118 -0.022118 0.310271 0.310271 0.310271 7 8 1 H 0.417551 -0.022118 2 H 0.417551 -0.022118 3 H 0.417551 -0.022118 4 H -0.025064 0.310271 5 H -0.025064 0.310271 6 H -0.025064 0.310271 7 B 3.903725 0.162094 8 N 0.162094 6.681921 Mulliken atomic charges: 1 1 H -0.025783 2 H -0.025783 3 H -0.025783 4 H 0.343036 5 H 0.343036 6 H 0.343036 7 B -0.243283 8 N -0.708476 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.320631 8 N 0.320631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.4648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.8435 Tot= 5.8435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7398 YY= -15.7398 ZZ= -16.3241 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1947 YY= 0.1947 ZZ= -0.3895 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5163 YYY= 0.0006 ZZZ= 19.7749 XYY= -1.5163 XXY= -0.0006 XXZ= 8.4984 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.4984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4089 YYYY= -34.4089 ZZZZ= -109.7117 XXXY= 0.0000 XXXZ= 0.9406 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4696 XXZZ= -23.8340 YYZZ= -23.8340 XXYZ= -0.0006 YYXZ= -0.9406 ZZXY= 0.0000 N-N= 4.014215120615D+01 E-N=-2.712188178549D+02 KE= 8.184124275541D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|3-21G|B1H6N1|SB807|06-Dec-2009|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1|H,-2.53388 01321,-0.0732398624,1.0140667889|H,-2.5338800466,-0.0732934121,-1.0140 978072|H,-2.5338800457,-1.8297087006,0.0000308663|H,-0.191044879,-1.14 30645167,-0.8385512339|H,-0.1910449505,0.3096180709,-0.0001553527|H,-0 .1910449498,-1.1427953545,0.8387067312|B,-2.2198509511,-0.6587473172,- 0.0000000374|N,-0.5351362053,-0.6587472754,0.0000000337||Version=IA32W -G09RevA.02|State=1-A|HF=-82.7666187|RMSD=4.935e-009|RMSF=1.003e-004|D ipole=2.2990163,0.,0.|Quadrupole=-0.2895695,0.1447847,0.1447847,0.,0., 0.|PG=C03 [C3(B1N1),X(H6)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 06 20:22:02 2009.