Entering Link 1 = C:\G09W\l1.exe PID= 2224. 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 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT_6-31Gd__ECL.chk -------------------------------------- # opt b3lyp/6-31g(d) 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=6,7=1,11=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=6,7=1,11=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 1.01186 -0.5842 -1.2702 H 0. 1.16839 -1.2702 H -1.01186 -0.5842 -1.2702 H 0. 0.96185 1.0922 H -0.83299 -0.48093 1.0922 H 0.83299 -0.48093 1.0922 B 0. 0. -0.95482 N 0. 0. 0.7583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2102 estimate D2E/DX2 ! ! R2 R(2,7) 1.2102 estimate D2E/DX2 ! ! R3 R(3,7) 1.2102 estimate D2E/DX2 ! ! R4 R(4,8) 1.0182 estimate D2E/DX2 ! ! R5 R(5,8) 1.0182 estimate D2E/DX2 ! ! R6 R(6,8) 1.0182 estimate D2E/DX2 ! ! R7 R(7,8) 1.7131 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.4615 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.4615 estimate D2E/DX2 ! ! A3 A(1,7,8) 105.1056 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.4615 estimate D2E/DX2 ! ! A5 A(2,7,8) 105.1056 estimate D2E/DX2 ! ! A6 A(3,7,8) 105.1056 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.796 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.796 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.1444 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.7961 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.1444 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.1444 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 1.011857 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023713 0.000000 3 H 2.023714 2.023713 0.000000 4 H 2.999176 2.371413 2.999176 0.000000 5 H 2.999175 2.999175 2.371413 1.665974 0.000000 6 H 2.371413 2.999175 2.999175 1.665974 1.665974 7 B 1.210208 1.210207 1.210208 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 1.168392 -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 -0.480926 1.092203 6 1 0 0.832987 -0.480926 1.092203 7 5 0 0.000000 0.000000 -0.954819 8 7 0 0.000000 0.000000 0.758297 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9825465 16.8291012 16.8291012 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0070005805 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (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=1352974. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2094758213 A.U. after 11 cycles Convg = 0.8256D-08 -V/T = 2.0107 ********************************************************************** 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.40997 -6.67694 -0.94286 -0.55060 -0.55060 Alpha occ. eigenvalues -- -0.49409 -0.34550 -0.26683 -0.26683 Alpha virt. eigenvalues -- 0.02826 0.10180 0.10180 0.17739 0.22728 Alpha virt. eigenvalues -- 0.22728 0.24573 0.45663 0.45663 0.48081 Alpha virt. eigenvalues -- 0.67457 0.69811 0.69811 0.77841 0.84977 Alpha virt. eigenvalues -- 0.84977 0.89438 0.94717 0.94717 1.01012 Alpha virt. eigenvalues -- 1.28432 1.28432 1.44828 1.68106 1.80944 Alpha virt. eigenvalues -- 1.80944 1.85775 1.85775 2.33628 2.33628 Alpha virt. eigenvalues -- 2.36305 3.54327 3.77800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.729159 -0.020727 -0.020727 0.001796 0.001796 -0.002440 2 H -0.020727 0.729159 -0.020727 -0.002440 0.001796 0.001796 3 H -0.020727 -0.020727 0.729159 0.001796 -0.002440 0.001796 4 H 0.001796 -0.002440 0.001796 0.361628 -0.017339 -0.017339 5 H 0.001796 0.001796 -0.002440 -0.017339 0.361628 -0.017339 6 H -0.002440 0.001796 0.001796 -0.017339 -0.017339 0.361628 7 B 0.421590 0.421590 0.421590 -0.011011 -0.011011 -0.011011 8 N -0.026921 -0.026921 -0.026921 0.313261 0.313261 0.313261 7 8 1 H 0.421590 -0.026921 2 H 0.421590 -0.026921 3 H 0.421590 -0.026921 4 H -0.011011 0.313261 5 H -0.011011 0.313261 6 H -0.011011 0.313261 7 B 3.677540 0.149040 8 N 0.149040 6.791987 Mulliken atomic charges: 1 1 H -0.083525 2 H -0.083525 3 H -0.083525 4 H 0.369647 5 H 0.369647 6 H 0.369647 7 B -0.058317 8 N -0.800048 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.308894 8 N 0.308894 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 120.4796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5522 Tot= 5.5522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4858 YY= -15.4858 ZZ= -16.4093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3078 YY= 0.3078 ZZ= -0.6157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6839 ZZZ= 18.3416 XYY= 0.0000 XXY= -0.6839 XXZ= 8.3143 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.3143 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.8895 YYYY= -33.8895 ZZZZ= -111.2435 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.7480 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2965 XXZZ= -24.0713 YYZZ= -24.0713 XXYZ= -1.7480 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.000700058050D+01 E-N=-2.720635315262D+02 KE= 8.232820426545D+01 Symmetry A' KE= 7.817355549821D+01 Symmetry A" KE= 4.154648767247D+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 0.000099682 -0.000057552 0.000929133 2 1 0.000000000 0.000115103 0.000929133 3 1 -0.000099682 -0.000057552 0.000929133 4 1 0.000000000 -0.002111987 0.003269408 5 1 0.001829034 0.001055993 0.003269408 6 1 -0.001829034 0.001055993 0.003269408 7 5 0.000000000 0.000000000 -0.000715361 8 7 0.000000000 0.000000000 -0.011880264 ------------------------------------------------------------------- Cartesian Forces: Max 0.011880264 RMS 0.002811662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003682213 RMS 0.001844954 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 0.05776 0.05776 0.06513 0.06513 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17391 0.23935 0.23935 0.23935 Eigenvalues --- 0.44633 0.44633 0.446331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.81077534D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00919683 RMS(Int)= 0.00022231 Iteration 2 RMS(Cart)= 0.00021701 RMS(Int)= 0.00012781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012781 ClnCor: largest displacement from symmetrization is 1.63D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28696 -0.00013 0.00000 -0.00055 -0.00055 2.28642 R2 2.28696 -0.00013 0.00000 -0.00055 -0.00055 2.28642 R3 2.28696 -0.00013 0.00000 -0.00055 -0.00055 2.28642 R4 1.92404 -0.00092 0.00000 -0.00207 -0.00207 1.92198 R5 1.92404 -0.00092 0.00000 -0.00207 -0.00207 1.92198 R6 1.92404 -0.00092 0.00000 -0.00207 -0.00207 1.92198 R7 3.23732 -0.00207 0.00000 -0.01187 -0.01187 3.22545 A1 1.98028 0.00104 0.00000 0.00648 0.00643 1.98671 A2 1.98028 0.00104 0.00000 0.00648 0.00643 1.98671 A3 1.83444 -0.00126 0.00000 -0.00787 -0.00791 1.82653 A4 1.98028 0.00104 0.00000 0.00648 0.00643 1.98671 A5 1.83444 -0.00126 0.00000 -0.00787 -0.00791 1.82653 A6 1.83444 -0.00126 0.00000 -0.00787 -0.00791 1.82653 A7 1.91630 -0.00364 0.00000 -0.02265 -0.02292 1.89338 A8 1.91630 -0.00364 0.00000 -0.02265 -0.02292 1.89338 A9 1.90493 0.00368 0.00000 0.02293 0.02265 1.92758 A10 1.91630 -0.00364 0.00000 -0.02265 -0.02292 1.89338 A11 1.90493 0.00368 0.00000 0.02293 0.02265 1.92758 A12 1.90493 0.00368 0.00000 0.02293 0.02265 1.92758 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 0.003682 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.027655 0.001800 NO RMS Displacement 0.009239 0.001200 NO Predicted change in Energy=-2.915465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013744 -0.585285 -1.269222 2 1 0 0.000000 1.170571 -1.269222 3 1 0 -1.013744 -0.585285 -1.269222 4 1 0 0.000000 0.953017 1.098889 5 1 0 -0.825337 -0.476508 1.098889 6 1 0 0.825337 -0.476508 1.098889 7 5 0 0.000000 0.000000 -0.963169 8 7 0 0.000000 0.000000 0.743663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027488 0.000000 3 H 2.027488 2.027488 0.000000 4 H 3.000333 2.378083 3.000333 0.000000 5 H 3.000333 3.000333 2.378083 1.650673 0.000000 6 H 2.378083 3.000333 3.000333 1.650673 1.650673 7 B 1.209919 1.209919 1.209919 2.271635 2.271635 8 N 2.328506 2.328506 2.328506 1.017067 1.017067 6 7 8 6 H 0.000000 7 B 2.271635 0.000000 8 N 1.017067 1.706832 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 1.013744 -0.585285 -1.262488 2 1 0 0.000000 1.170571 -1.262488 3 1 0 -1.013744 -0.585285 -1.262488 4 1 0 0.000000 0.953017 1.105622 5 1 0 -0.825337 -0.476508 1.105622 6 1 0 0.825337 -0.476508 1.105622 7 5 0 0.000000 0.000000 -0.956436 8 7 0 0.000000 0.000000 0.750397 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3611591 16.8980611 16.8980611 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0752128023 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) 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. 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=1352974. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2098627543 A.U. after 9 cycles Convg = 0.5372D-08 -V/T = 2.0105 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 -0.000052468 0.000030293 0.000014481 2 1 0.000000000 -0.000060585 0.000014481 3 1 0.000052468 0.000030293 0.000014481 4 1 0.000000000 0.000405932 0.001706576 5 1 -0.000351547 -0.000202966 0.001706576 6 1 0.000351547 -0.000202966 0.001706576 7 5 0.000000000 0.000000000 0.000751771 8 7 0.000000000 0.000000000 -0.005914944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005914944 RMS 0.001366183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001399637 RMS 0.000728627 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= -3.87D-04 DEPred=-2.92D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 5.98D-02 DXNew= 5.0454D-01 1.7955D-01 Trust test= 1.33D+00 RLast= 5.98D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05535 0.05535 0.06593 0.06593 Eigenvalues --- 0.09824 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16629 0.17332 0.23932 0.23935 0.23935 Eigenvalues --- 0.44633 0.44633 0.472001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.89039942D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.48421. Iteration 1 RMS(Cart)= 0.00559398 RMS(Int)= 0.00011611 Iteration 2 RMS(Cart)= 0.00005719 RMS(Int)= 0.00010252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010252 ClnCor: largest displacement from symmetrization is 5.39D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28642 -0.00006 -0.00026 -0.00016 -0.00042 2.28600 R2 2.28642 -0.00006 -0.00026 -0.00016 -0.00042 2.28600 R3 2.28642 -0.00006 -0.00026 -0.00016 -0.00042 2.28600 R4 1.92198 0.00098 -0.00100 0.00411 0.00311 1.92509 R5 1.92198 0.00098 -0.00100 0.00411 0.00311 1.92509 R6 1.92198 0.00098 -0.00100 0.00411 0.00311 1.92509 R7 3.22545 -0.00080 -0.00575 -0.00176 -0.00751 3.21794 A1 1.98671 0.00000 0.00311 -0.00272 0.00037 1.98708 A2 1.98671 0.00000 0.00311 -0.00272 0.00037 1.98708 A3 1.82653 0.00000 -0.00383 0.00339 -0.00046 1.82606 A4 1.98671 0.00000 0.00311 -0.00272 0.00037 1.98708 A5 1.82653 0.00000 -0.00383 0.00339 -0.00046 1.82606 A6 1.82653 0.00000 -0.00383 0.00339 -0.00046 1.82606 A7 1.89338 -0.00140 -0.01110 -0.00316 -0.01447 1.87891 A8 1.89338 -0.00140 -0.01110 -0.00316 -0.01447 1.87891 A9 1.92758 0.00135 0.01097 0.00305 0.01380 1.94138 A10 1.89338 -0.00140 -0.01110 -0.00316 -0.01447 1.87891 A11 1.92758 0.00135 0.01097 0.00305 0.01380 1.94138 A12 1.92758 0.00135 0.01097 0.00305 0.01380 1.94138 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 0.001400 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.013895 0.001800 NO RMS Displacement 0.005598 0.001200 NO Predicted change in Energy=-6.681809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013680 -0.585249 -1.272002 2 1 0 0.000000 1.170497 -1.272002 3 1 0 -1.013680 -0.585249 -1.272002 4 1 0 0.000000 0.949561 1.105245 5 1 0 -0.822344 -0.474781 1.105245 6 1 0 0.822344 -0.474781 1.105245 7 5 0 0.000000 0.000000 -0.966548 8 7 0 0.000000 0.000000 0.736310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027361 0.000000 3 H 2.027361 2.027361 0.000000 4 H 3.005743 2.387491 3.005743 0.000000 5 H 3.005743 3.005743 2.387491 1.644689 0.000000 6 H 2.387491 3.005743 3.005743 1.644689 1.644689 7 B 1.209697 1.209697 1.209697 2.279033 2.279033 8 N 2.324517 2.324517 2.324517 1.018715 1.018715 6 7 8 6 H 0.000000 7 B 2.279033 0.000000 8 N 1.018715 1.702858 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 1.013680 -0.585249 -1.262066 2 1 0 0.000000 1.170497 -1.262066 3 1 0 -1.013680 -0.585249 -1.262066 4 1 0 0.000000 0.949561 1.115181 5 1 0 -0.822344 -0.474781 1.115181 6 1 0 0.822344 -0.474781 1.115181 7 5 0 0.000000 0.000000 -0.956612 8 7 0 0.000000 0.000000 0.746246 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5790109 16.9170084 16.9170084 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0799356760 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (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=1352974. SCF Done: E(RB3LYP) = -83.2099314788 A.U. after 8 cycles Convg = 0.2457D-08 -V/T = 2.0105 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 0.000003421 -0.000001975 -0.000089814 2 1 0.000000000 0.000003950 -0.000089814 3 1 -0.000003421 -0.000001975 -0.000089814 4 1 0.000000000 0.000180822 0.000073627 5 1 -0.000156597 -0.000090411 0.000073627 6 1 0.000156597 -0.000090411 0.000073627 7 5 0.000000000 0.000000000 0.000753911 8 7 0.000000000 0.000000000 -0.000705349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753911 RMS 0.000224025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000484469 RMS 0.000122714 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= -6.87D-05 DEPred=-6.68D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0454D-01 1.0759D-01 Trust test= 1.03D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05389 0.05389 0.06597 0.06597 Eigenvalues --- 0.09485 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16745 0.17728 0.23935 0.23935 0.23940 Eigenvalues --- 0.44633 0.44633 0.469671000.000001000.00000 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=-9.35073118D-07. DIIS coeffs: 1.04272 -0.04272 Iteration 1 RMS(Cart)= 0.00045676 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000186 ClnCor: largest displacement from symmetrization is 3.34D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28600 0.00003 -0.00002 0.00012 0.00010 2.28610 R2 2.28600 0.00003 -0.00002 0.00012 0.00010 2.28610 R3 2.28600 0.00003 -0.00002 0.00012 0.00010 2.28610 R4 1.92509 0.00020 0.00013 0.00033 0.00047 1.92556 R5 1.92509 0.00020 0.00013 0.00033 0.00047 1.92556 R6 1.92509 0.00020 0.00013 0.00033 0.00047 1.92556 R7 3.21794 -0.00048 -0.00032 -0.00279 -0.00311 3.21483 A1 1.98708 -0.00010 0.00002 -0.00056 -0.00054 1.98654 A2 1.98708 -0.00010 0.00002 -0.00056 -0.00054 1.98654 A3 1.82606 0.00012 -0.00002 0.00070 0.00068 1.82674 A4 1.98708 -0.00010 0.00002 -0.00056 -0.00054 1.98654 A5 1.82606 0.00012 -0.00002 0.00070 0.00068 1.82674 A6 1.82606 0.00012 -0.00002 0.00070 0.00068 1.82674 A7 1.87891 0.00000 -0.00062 0.00015 -0.00047 1.87844 A8 1.87891 0.00000 -0.00062 0.00015 -0.00047 1.87844 A9 1.94138 0.00000 0.00059 -0.00014 0.00044 1.94182 A10 1.87891 0.00000 -0.00062 0.00015 -0.00047 1.87844 A11 1.94138 0.00000 0.00059 -0.00014 0.00044 1.94182 A12 1.94138 0.00000 0.00059 -0.00014 0.00044 1.94182 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 0.000484 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.097321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013547 -0.585172 -1.271873 2 1 0 0.000000 1.170343 -1.271873 3 1 0 -1.013547 -0.585172 -1.271873 4 1 0 0.000000 0.949629 1.105042 5 1 0 -0.822402 -0.474814 1.105042 6 1 0 0.822402 -0.474814 1.105042 7 5 0 0.000000 0.000000 -0.965615 8 7 0 0.000000 0.000000 0.735598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027094 0.000000 3 H 2.027094 2.027094 0.000000 4 H 3.005431 2.387141 3.005431 0.000000 5 H 3.005431 3.005431 2.387141 1.644805 0.000000 6 H 2.387141 3.005431 3.005431 1.644805 1.644805 7 B 1.209751 1.209751 1.209751 2.278029 2.278029 8 N 2.323713 2.323713 2.323713 1.018962 1.018962 6 7 8 6 H 0.000000 7 B 2.278029 0.000000 8 N 1.018962 1.701212 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 1.013547 -0.585172 -1.261907 2 1 0 0.000000 1.170343 -1.261907 3 1 0 -1.013547 -0.585172 -1.261907 4 1 0 0.000000 0.949629 1.115008 5 1 0 -0.822402 -0.474814 1.115008 6 1 0 0.822402 -0.474814 1.115008 7 5 0 0.000000 0.000000 -0.955649 8 7 0 0.000000 0.000000 0.745563 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5865494 16.9381187 16.9381187 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0909486762 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (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=1352974. SCF Done: E(RB3LYP) = -83.2099330647 A.U. after 7 cycles Convg = 0.1642D-08 -V/T = 2.0106 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 0.000004052 -0.000002340 -0.000066469 2 1 0.000000000 0.000004679 -0.000066469 3 1 -0.000004052 -0.000002340 -0.000066469 4 1 0.000000000 0.000019040 -0.000015539 5 1 -0.000016489 -0.000009520 -0.000015539 6 1 0.000016489 -0.000009520 -0.000015539 7 5 0.000000000 0.000000000 0.000429176 8 7 0.000000000 0.000000000 -0.000183151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429176 RMS 0.000098503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229768 RMS 0.000058236 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= -1.59D-06 DEPred=-1.10D-06 R= 1.45D+00 SS= 1.41D+00 RLast= 3.72D-03 DXNew= 5.0454D-01 1.1168D-02 Trust test= 1.45D+00 RLast= 3.72D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05384 0.05384 0.06591 0.06591 Eigenvalues --- 0.07434 0.11896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17260 0.23902 0.23935 0.23935 Eigenvalues --- 0.44633 0.44633 0.497711000.000001000.00000 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=-3.24424202D-07. DIIS coeffs: 1.96653 -1.00397 0.03744 Iteration 1 RMS(Cart)= 0.00051979 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 2.39D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28610 0.00002 0.00012 0.00006 0.00018 2.28628 R2 2.28610 0.00002 0.00012 0.00006 0.00018 2.28628 R3 2.28610 0.00002 0.00012 0.00006 0.00018 2.28628 R4 1.92556 0.00001 0.00034 -0.00026 0.00008 1.92564 R5 1.92556 0.00001 0.00034 -0.00026 0.00008 1.92564 R6 1.92556 0.00001 0.00034 -0.00026 0.00008 1.92564 R7 3.21483 -0.00023 -0.00272 -0.00025 -0.00298 3.21185 A1 1.98654 -0.00007 -0.00054 -0.00032 -0.00086 1.98568 A2 1.98654 -0.00007 -0.00054 -0.00032 -0.00086 1.98568 A3 1.82674 0.00009 0.00067 0.00040 0.00107 1.82781 A4 1.98654 -0.00007 -0.00054 -0.00032 -0.00086 1.98568 A5 1.82674 0.00009 0.00067 0.00040 0.00107 1.82781 A6 1.82674 0.00009 0.00067 0.00040 0.00107 1.82781 A7 1.87844 0.00002 0.00009 -0.00010 -0.00001 1.87844 A8 1.87844 0.00002 0.00009 -0.00010 -0.00001 1.87844 A9 1.94182 -0.00002 -0.00009 0.00009 0.00000 1.94182 A10 1.87844 0.00002 0.00009 -0.00010 -0.00001 1.87844 A11 1.94182 -0.00002 -0.00009 0.00009 0.00000 1.94182 A12 1.94182 -0.00002 -0.00009 0.00009 0.00000 1.94182 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 0.000230 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-5.583931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013343 -0.585054 -1.271887 2 1 0 0.000000 1.170108 -1.271887 3 1 0 -1.013343 -0.585054 -1.271887 4 1 0 0.000000 0.949666 1.104744 5 1 0 -0.822435 -0.474833 1.104744 6 1 0 0.822435 -0.474833 1.104744 7 5 0 0.000000 0.000000 -0.964357 8 7 0 0.000000 0.000000 0.735279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026686 0.000000 3 H 2.026686 2.026686 0.000000 4 H 3.005096 2.386832 3.005096 0.000000 5 H 3.005096 3.005096 2.386832 1.644870 0.000000 6 H 2.386832 3.005096 3.005096 1.644870 1.644870 7 B 1.209846 1.209846 1.209846 2.276630 2.276630 8 N 2.323331 2.323331 2.323331 1.019004 1.019004 6 7 8 6 H 0.000000 7 B 2.276630 0.000000 8 N 1.019004 1.699637 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 1.013343 -0.585054 -1.262095 2 1 0 0.000000 1.170108 -1.262095 3 1 0 -1.013343 -0.585054 -1.262095 4 1 0 0.000000 0.949666 1.114536 5 1 0 -0.822435 -0.474833 1.114536 6 1 0 0.822435 -0.474833 1.114536 7 5 0 0.000000 0.000000 -0.954565 8 7 0 0.000000 0.000000 0.745072 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6021027 16.9582554 16.9582554 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1033243922 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (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=1352974. SCF Done: E(RB3LYP) = -83.2099336577 A.U. after 6 cycles Convg = 0.8997D-08 -V/T = 2.0105 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 0.000001495 -0.000000863 0.000002435 2 1 0.000000000 0.000001726 0.000002435 3 1 -0.000001495 -0.000000863 0.000002435 4 1 0.000000000 -0.000012294 -0.000013451 5 1 0.000010647 0.000006147 -0.000013451 6 1 -0.000010647 0.000006147 -0.000013451 7 5 0.000000000 0.000000000 0.000009205 8 7 0.000000000 0.000000000 0.000023842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023842 RMS 0.000008357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016511 RMS 0.000007298 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= -5.93D-07 DEPred=-5.58D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.82D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05384 0.05384 0.06580 0.06580 Eigenvalues --- 0.07427 0.10317 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17136 0.23891 0.23935 0.23935 Eigenvalues --- 0.44633 0.44633 0.510991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.00963 0.00798 -0.02354 0.00592 Iteration 1 RMS(Cart)= 0.00006640 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 3.89D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28628 0.00000 0.00001 0.00000 0.00001 2.28628 R2 2.28628 0.00000 0.00001 0.00000 0.00001 2.28628 R3 2.28628 0.00000 0.00001 0.00000 0.00001 2.28628 R4 1.92564 -0.00002 -0.00001 -0.00003 -0.00004 1.92560 R5 1.92564 -0.00002 -0.00001 -0.00003 -0.00004 1.92560 R6 1.92564 -0.00002 -0.00001 -0.00003 -0.00004 1.92560 R7 3.21185 -0.00002 -0.00004 -0.00008 -0.00012 3.21173 A1 1.98568 0.00000 -0.00002 0.00003 0.00001 1.98568 A2 1.98568 0.00000 -0.00002 0.00003 0.00001 1.98568 A3 1.82781 0.00000 0.00002 -0.00003 -0.00001 1.82780 A4 1.98568 0.00000 -0.00002 0.00003 0.00001 1.98568 A5 1.82781 0.00000 0.00002 -0.00003 -0.00001 1.82780 A6 1.82781 0.00000 0.00002 -0.00003 -0.00001 1.82780 A7 1.87844 0.00001 0.00008 0.00000 0.00007 1.87851 A8 1.87844 0.00001 0.00008 0.00000 0.00007 1.87851 A9 1.94182 -0.00001 -0.00007 0.00000 -0.00007 1.94175 A10 1.87844 0.00001 0.00008 0.00000 0.00007 1.87851 A11 1.94182 -0.00001 -0.00007 0.00000 -0.00007 1.94175 A12 1.94182 -0.00001 -0.00007 0.00000 -0.00007 1.94175 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 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000151 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.596658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.019 -DE/DX = 0.0 ! ! R5 R(5,8) 1.019 -DE/DX = 0.0 ! ! R6 R(6,8) 1.019 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6996 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.771 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.771 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.7255 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.771 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.7255 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.7255 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.6264 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.6264 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.2584 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.6264 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.2584 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.2584 -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 1.013343 -0.585054 -1.271887 2 1 0 0.000000 1.170108 -1.271887 3 1 0 -1.013343 -0.585054 -1.271887 4 1 0 0.000000 0.949666 1.104744 5 1 0 -0.822435 -0.474833 1.104744 6 1 0 0.822435 -0.474833 1.104744 7 5 0 0.000000 0.000000 -0.964357 8 7 0 0.000000 0.000000 0.735279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026686 0.000000 3 H 2.026686 2.026686 0.000000 4 H 3.005096 2.386832 3.005096 0.000000 5 H 3.005096 3.005096 2.386832 1.644870 0.000000 6 H 2.386832 3.005096 3.005096 1.644870 1.644870 7 B 1.209846 1.209846 1.209846 2.276630 2.276630 8 N 2.323331 2.323331 2.323331 1.019004 1.019004 6 7 8 6 H 0.000000 7 B 2.276630 0.000000 8 N 1.019004 1.699637 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 1.013343 -0.585054 -1.262095 2 1 0 0.000000 1.170108 -1.262095 3 1 0 -1.013343 -0.585054 -1.262095 4 1 0 0.000000 0.949666 1.114536 5 1 0 -0.822435 -0.474833 1.114536 6 1 0 0.822435 -0.474833 1.114536 7 5 0 0.000000 0.000000 -0.954565 8 7 0 0.000000 0.000000 0.745072 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6021027 16.9582554 16.9582554 ********************************************************************** 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41145 -6.67587 -0.94567 -0.54774 -0.54774 Alpha occ. eigenvalues -- -0.49938 -0.34693 -0.26654 -0.26654 Alpha virt. eigenvalues -- 0.02750 0.09984 0.09984 0.18138 0.22851 Alpha virt. eigenvalues -- 0.22851 0.24685 0.45633 0.45633 0.48354 Alpha virt. eigenvalues -- 0.68086 0.69376 0.69376 0.79059 0.84879 Alpha virt. eigenvalues -- 0.84879 0.88964 0.94876 0.94876 1.00848 Alpha virt. eigenvalues -- 1.28973 1.28973 1.45429 1.68135 1.81319 Alpha virt. eigenvalues -- 1.81319 1.85075 1.85075 2.33974 2.33974 Alpha virt. eigenvalues -- 2.36762 3.54277 3.78049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.730629 -0.020569 -0.020569 0.001950 0.001950 -0.003088 2 H -0.020569 0.730629 -0.020569 -0.003088 0.001950 0.001950 3 H -0.020569 -0.020569 0.730629 0.001950 -0.003088 0.001950 4 H 0.001950 -0.003088 0.001950 0.369160 -0.018687 -0.018687 5 H 0.001950 0.001950 -0.003088 -0.018687 0.369160 -0.018687 6 H -0.003088 0.001950 0.001950 -0.018687 -0.018687 0.369160 7 B 0.421758 0.421758 0.421758 -0.011046 -0.011046 -0.011046 8 N -0.027158 -0.027158 -0.027158 0.312143 0.312143 0.312143 7 8 1 H 0.421758 -0.027158 2 H 0.421758 -0.027158 3 H 0.421758 -0.027158 4 H -0.011046 0.312143 5 H -0.011046 0.312143 6 H -0.011046 0.312143 7 B 3.669839 0.148707 8 N 0.148707 6.789859 Mulliken atomic charges: 1 1 H -0.084904 2 H -0.084904 3 H -0.084904 4 H 0.366305 5 H 0.366305 6 H 0.366305 7 B -0.050684 8 N -0.793519 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.305395 8 N 0.305395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.9817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6531 Tot= 5.6531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5749 YY= -15.5749 ZZ= -16.1047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1766 YY= 0.1766 ZZ= -0.3532 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6152 ZZZ= 18.8894 XYY= 0.0000 XXY= -0.6152 XXZ= 8.2685 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2685 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.9955 YYYY= -33.9955 ZZZZ= -109.6947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.7097 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3318 XXZZ= -23.9416 YYZZ= -23.9416 XXYZ= -1.7097 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.010332439223D+01 E-N=-2.722616450158D+02 KE= 8.234137874459D+01 Symmetry A' KE= 7.818332703768D+01 Symmetry A" KE= 4.158051706916D+00 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|6-31G(d)|B1H6N1|SB807|07-Dec-2009|0| |# opt b3lyp/6-31g(d) geom=connectivity||Eclipsed||0,1|H,1.0133432066, -0.5850539731,-1.2718869321|H,0.,1.1701079463,-1.2718869321|H,-1.01334 32066,-0.5850539731,-1.2718869321|H,0.,0.9496659375,1.1047439655|H,-0. 822434827,-0.4748329688,1.1047439655|H,0.822434827,-0.4748329688,1.104 7439655|B,0.,0.,-0.9643573898|N,0.,0.,0.7352792888||Version=IA32W-G09R evA.02|State=1-A1|HF=-83.2099337|RMSD=8.997e-009|RMSF=8.357e-006|Dipol e=0.,0.,2.2240964|Quadrupole=0.1312955,0.1312955,-0.2625909,0.,0.,0.|P G=C03V [C3(B1N1),3SGV(H2)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:23:05 2009.