Entering Link 1 = C:\G09W\l1.exe PID= 2580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rdyear\NH3BH3 optimisation ahl10.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//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; ------------------------- NH3BH3 optimisation ahl10 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.22089 0.20548 0. H -0.55422 -0.26577 -0.81659 H -0.55422 -0.26608 0.81641 B 1.35911 0.20548 0. H 1.75244 -0.75788 -0.55644 H 1.75244 1.16905 -0.55607 H -0.55422 1.14829 0.00018 H 1.75244 0.20526 1.11251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,7) 1.0 estimate D2E/DX2 ! ! R5 R(4,5) 1.18 estimate D2E/DX2 ! ! R6 R(4,6) 1.18 estimate D2E/DX2 ! ! R7 R(4,8) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -150.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -150.0 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -30.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -150.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -30.0 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 90.0 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 7 0 -0.220892 0.205479 0.000000 2 1 0 -0.554225 -0.265767 -0.816588 3 1 0 -0.554225 -0.266083 0.816405 4 5 0 1.359108 0.205479 0.000000 5 1 0 1.752442 -0.757879 -0.556444 6 1 0 1.752442 1.169053 -0.556071 7 1 0 -0.554225 1.148288 0.000183 8 1 0 1.752442 0.205264 1.112515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 B 1.580000 2.133010 2.133010 0.000000 5 H 2.265333 2.372880 2.728972 1.180000 0.000000 6 H 2.265333 2.728972 3.043685 1.180000 1.926932 7 H 1.000000 1.632993 1.632993 2.133010 3.043685 8 H 2.265333 3.043685 2.372880 1.180000 1.926932 6 7 8 6 H 0.000000 7 H 2.372880 0.000000 8 H 1.926932 2.728972 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 7 0 0.000000 0.000000 0.712222 2 1 0 0.471246 -0.816588 1.045556 3 1 0 0.471563 0.816405 1.045556 4 5 0 0.000000 0.000000 -0.867778 5 1 0 0.963358 -0.556444 -1.261111 6 1 0 -0.963574 -0.556071 -1.261111 7 1 0 -0.942809 0.000183 1.045556 8 1 0 0.000216 1.112515 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012637 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7571001415 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2169925882 A.U. after 11 cycles Convg = 0.1759D-08 -V/T = 2.0073 ********************************************************************** 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) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10421 0.10421 0.21536 0.23227 Alpha virt. eigenvalues -- 0.23227 0.26895 0.45769 0.45769 0.47918 Alpha virt. eigenvalues -- 0.66551 0.67487 0.67487 0.80612 0.80807 Alpha virt. eigenvalues -- 0.80807 0.88573 0.94504 0.94504 1.05443 Alpha virt. eigenvalues -- 1.16923 1.16923 1.46972 1.57071 1.57071 Alpha virt. eigenvalues -- 1.70504 1.84001 1.84001 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20190 2.20190 2.26470 2.26470 2.32678 Alpha virt. eigenvalues -- 2.50397 2.50397 2.58023 2.70261 2.74109 Alpha virt. eigenvalues -- 2.74109 2.96965 2.96965 3.11150 3.22135 Alpha virt. eigenvalues -- 3.27896 3.27896 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.393464 0.348329 0.348329 0.203236 -0.028822 -0.028822 2 H 0.348329 0.403540 -0.019990 -0.020747 -0.004191 0.000502 3 H 0.348329 -0.019990 0.403540 -0.020747 0.000502 0.003755 4 B 0.203236 -0.020747 -0.020747 3.635173 0.422666 0.422666 5 H -0.028822 -0.004191 0.000502 0.422666 0.754374 -0.019644 6 H -0.028822 0.000502 0.003755 0.422666 -0.019644 0.754374 7 H 0.348329 -0.019990 -0.019990 -0.020747 0.003755 -0.004191 8 H -0.028822 0.003755 -0.004191 0.422666 -0.019644 -0.019644 7 8 1 N 0.348329 -0.028822 2 H -0.019990 0.003755 3 H -0.019990 -0.004191 4 B -0.020747 0.422666 5 H 0.003755 -0.019644 6 H -0.004191 -0.019644 7 H 0.403540 0.000502 8 H 0.000502 0.754374 Mulliken atomic charges: 1 1 N -0.555220 2 H 0.308792 3 H 0.308792 4 B -0.044166 5 H -0.108997 6 H -0.108997 7 H 0.308792 8 H -0.108997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.371156 4 B -0.371156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 112.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7545 Tot= 5.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3583 YY= -15.3583 ZZ= -16.3437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3284 YY= 0.3284 ZZ= -0.6569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1167 YYY= -0.4935 ZZZ= 17.6993 XYY= 1.1167 XXY= 0.4935 XXZ= 7.9530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9530 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4860 YYYY= -32.4860 ZZZZ= -101.0234 XXXY= 0.0000 XXXZ= -1.1718 YYYX= 0.0000 YYYZ= 0.4164 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2032 YYZZ= -22.2032 XXYZ= -0.4164 YYXZ= 1.1718 ZZXY= 0.0000 N-N= 4.175710014151D+01 E-N=-2.757196337279D+02 KE= 8.261188066588D+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 7 0.001609289 0.000000000 0.000000000 2 1 -0.008618836 -0.005741816 -0.012132128 3 1 -0.008618836 -0.007635824 0.011038623 4 5 0.026919761 0.000000000 0.000000000 5 1 -0.000890847 -0.014578306 -0.007354372 6 1 -0.000890847 0.013658226 -0.008947997 7 1 -0.008618836 0.013377639 0.001093506 8 1 -0.000890847 0.000920080 0.016302369 ------------------------------------------------------------------- Cartesian Forces: Max 0.026919761 RMS 0.009774136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024247220 RMS 0.009177421 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. ITU= 0 Eigenvalues --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-8.75812020D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539563 RMS(Int)= 0.00151656 Iteration 2 RMS(Cart)= 0.00149584 RMS(Int)= 0.00046796 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046796 ClnCor: largest displacement from symmetrization is 3.46D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 R2 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 R3 2.98577 0.02425 0.00000 0.09281 0.09281 3.07858 R4 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 R5 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R6 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R7 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 A1 1.91063 -0.00346 0.00000 -0.02053 -0.02074 1.88989 A2 1.91063 0.00346 0.00000 0.02053 0.02031 1.93094 A3 1.91063 -0.00346 0.00000 -0.02053 -0.02074 1.88989 A4 1.91063 0.00346 0.00000 0.02053 0.02031 1.93094 A5 1.91063 -0.00346 0.00000 -0.02053 -0.02074 1.88989 A6 1.91063 0.00346 0.00000 0.02053 0.02031 1.93094 A7 1.91063 -0.00700 0.00000 -0.04145 -0.04239 1.86825 A8 1.91063 -0.00700 0.00000 -0.04145 -0.04239 1.86825 A9 1.91063 -0.00700 0.00000 -0.04145 -0.04239 1.86825 A10 1.91063 0.00700 0.00000 0.04145 0.04041 1.95105 A11 1.91063 0.00700 0.00000 0.04145 0.04041 1.95105 A12 1.91063 0.00700 0.00000 0.04145 0.04041 1.95105 D1 -0.52360 -0.00065 0.00000 -0.05855 -0.05855 -0.58215 D2 1.57080 -0.00065 0.00000 -0.05855 -0.05855 1.51224 D3 -2.61799 -0.00065 0.00000 -0.05855 -0.05855 -2.67655 D4 1.57080 -0.00065 0.00000 -0.05855 -0.05855 1.51224 D5 -2.61799 -0.00065 0.00000 -0.05855 -0.05855 -2.67655 D6 -0.52360 -0.00065 0.00000 -0.05855 -0.05855 -0.58215 D7 -2.61799 -0.00065 0.00000 -0.05855 -0.05855 -2.67655 D8 -0.52360 -0.00065 0.00000 -0.05855 -0.05855 -0.58215 D9 1.57080 -0.00065 0.00000 -0.05855 -0.05855 1.51224 Item Value Threshold Converged? Maximum Force 0.024247 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.097493 0.001800 NO RMS Displacement 0.045232 0.001200 NO Predicted change in Energy=-4.661640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.221492 0.205479 0.000000 2 1 0 -0.579850 -0.241464 -0.840151 3 1 0 -0.579850 -0.298641 0.807140 4 5 0 1.407621 0.205479 0.000000 5 1 0 1.762096 -0.809470 -0.554126 6 1 0 1.762096 1.192842 -0.601909 7 1 0 -0.579850 1.156543 0.033011 8 1 0 1.762096 0.233067 1.156035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016874 0.000000 3 H 1.016874 1.648283 0.000000 4 B 1.629113 2.203554 2.203554 0.000000 5 H 2.296040 2.426758 2.756575 1.209476 0.000000 6 H 2.296040 2.756575 3.113623 1.209476 2.002881 7 H 1.016874 1.648283 1.648283 2.203554 3.113623 8 H 2.296040 3.113623 2.426758 1.209476 2.002881 6 7 8 6 H 0.000000 7 H 2.426758 0.000000 8 H 2.002881 2.756575 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 7 0 0.000000 0.000000 0.723403 2 1 0 0.446943 -0.840151 1.081761 3 1 0 0.504120 0.807140 1.081761 4 5 0 0.000000 0.000000 -0.905710 5 1 0 1.014949 -0.554126 -1.260185 6 1 0 -0.987362 -0.601909 -1.260185 7 1 0 -0.951064 0.033011 1.081761 8 1 0 -0.027587 1.156035 -1.260185 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5284616 17.9949893 17.9949893 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7979765864 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. SCF Done: E(RB3LYP) = -83.2224699180 A.U. after 10 cycles Convg = 0.3783D-08 -V/T = 2.0100 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 7 -0.004556013 0.000000000 0.000000000 2 1 -0.001468848 0.000681910 -0.000829672 3 1 -0.001468848 -0.001059472 -0.000175715 4 5 0.016833250 0.000000000 0.000000000 5 1 -0.002623565 -0.001666405 0.000019768 6 1 -0.002623565 0.000816083 -0.001453033 7 1 -0.001468848 0.000377562 0.001005387 8 1 -0.002623565 0.000850322 0.001433265 ------------------------------------------------------------------- Cartesian Forces: Max 0.016833250 RMS 0.003780594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008962555 RMS 0.002458887 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= -5.48D-03 DEPred=-4.66D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6278D-01 Trust test= 1.17D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05500 0.05500 0.06164 0.06164 Eigenvalues --- 0.12405 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.22903 0.26185 0.26185 0.28313 Eigenvalues --- 0.47688 0.47688 0.49515 RFO step: Lambda=-1.99539754D-03 EMin= 2.27358068D-03 Quartic linear search produced a step of 0.40694. Iteration 1 RMS(Cart)= 0.09247741 RMS(Int)= 0.00968159 Iteration 2 RMS(Cart)= 0.00835889 RMS(Int)= 0.00058452 Iteration 3 RMS(Cart)= 0.00004400 RMS(Int)= 0.00058269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058269 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92161 0.00090 0.01298 -0.00772 0.00526 1.92687 R2 1.92161 0.00090 0.01298 -0.00772 0.00526 1.92687 R3 3.07858 0.00896 0.03777 0.01864 0.05641 3.13499 R4 1.92161 0.00090 0.01298 -0.00772 0.00526 1.92687 R5 2.28558 0.00062 0.02267 -0.01465 0.00802 2.29359 R6 2.28558 0.00062 0.02267 -0.01465 0.00802 2.29359 R7 2.28558 0.00062 0.02267 -0.01465 0.00802 2.29359 A1 1.88989 -0.00118 -0.00844 -0.00336 -0.01194 1.87795 A2 1.93094 0.00113 0.00826 0.00322 0.01134 1.94228 A3 1.88989 -0.00118 -0.00844 -0.00336 -0.01194 1.87795 A4 1.93094 0.00113 0.00826 0.00322 0.01134 1.94228 A5 1.88989 -0.00118 -0.00844 -0.00336 -0.01194 1.87795 A6 1.93094 0.00113 0.00826 0.00322 0.01134 1.94228 A7 1.86825 -0.00369 -0.01725 -0.01749 -0.03586 1.83239 A8 1.86825 -0.00369 -0.01725 -0.01749 -0.03586 1.83239 A9 1.86825 -0.00369 -0.01725 -0.01749 -0.03586 1.83239 A10 1.95105 0.00334 0.01645 0.01583 0.03091 1.98196 A11 1.95105 0.00334 0.01645 0.01583 0.03091 1.98196 A12 1.95105 0.00334 0.01645 0.01583 0.03091 1.98196 D1 -0.58215 -0.00059 -0.02383 -0.18919 -0.21302 -0.79517 D2 1.51224 -0.00059 -0.02383 -0.18919 -0.21302 1.29922 D3 -2.67655 -0.00059 -0.02383 -0.18919 -0.21302 -2.88957 D4 1.51224 -0.00059 -0.02383 -0.18919 -0.21302 1.29922 D5 -2.67655 -0.00059 -0.02383 -0.18919 -0.21302 -2.88957 D6 -0.58215 -0.00059 -0.02383 -0.18919 -0.21302 -0.79517 D7 -2.67655 -0.00059 -0.02383 -0.18919 -0.21302 -2.88957 D8 -0.58215 -0.00059 -0.02383 -0.18919 -0.21302 -0.79517 D9 1.51224 -0.00059 -0.02383 -0.18919 -0.21302 1.29922 Item Value Threshold Converged? Maximum Force 0.008963 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.227958 0.001800 NO RMS Displacement 0.098465 0.001200 NO Predicted change in Energy=-1.341964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.216783 0.205479 0.000000 2 1 0 -0.586918 -0.130264 -0.888808 3 1 0 -0.586918 -0.396379 0.735166 4 5 0 1.442182 0.205479 0.000000 5 1 0 1.756074 -0.867688 -0.472116 6 1 0 1.756074 1.150928 -0.693333 7 1 0 -0.586918 1.143081 0.153641 8 1 0 1.756074 0.333199 1.165449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019658 0.000000 3 H 1.019658 1.645633 0.000000 4 B 1.658965 2.240524 2.240524 0.000000 5 H 2.294940 2.491392 2.677550 1.213718 0.000000 6 H 2.294940 2.677550 3.150298 1.213718 2.030702 7 H 1.019658 1.645633 1.645633 2.240524 3.150298 8 H 2.294940 3.150298 2.491392 1.213718 2.030702 6 7 8 6 H 0.000000 7 H 2.491392 0.000000 8 H 2.030702 2.677550 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 7 0 0.000000 0.000000 0.727944 2 1 0 0.335744 -0.888808 1.098078 3 1 0 0.601858 0.735166 1.098078 4 5 0 0.000000 0.000000 -0.931021 5 1 0 1.073168 -0.472116 -1.244913 6 1 0 -0.945449 -0.693333 -1.244913 7 1 0 -0.937602 0.153641 1.098078 8 1 0 -0.127719 1.165449 -1.244913 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3995208 17.5911472 17.5911472 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4682856421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241693093 A.U. after 10 cycles Convg = 0.7265D-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 7 -0.003893280 0.000000000 0.000000000 2 1 0.000625960 0.000872213 0.000414360 3 1 0.000625960 -0.000077260 -0.000962538 4 5 0.004171509 0.000000000 0.000000000 5 1 -0.000718703 0.001144983 0.001091549 6 1 -0.000718703 -0.001517800 0.000445810 7 1 0.000625960 -0.000794953 0.000548178 8 1 -0.000718703 0.000372817 -0.001537358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171509 RMS 0.001378238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002015401 RMS 0.000783207 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 Update second derivatives using D2CorX and points 2 3 DE= -1.70D-03 DEPred=-1.34D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 6.48D-01 DXNew= 8.4853D-01 1.9428D+00 Trust test= 1.27D+00 RLast= 6.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.05380 0.05380 0.06534 0.06534 Eigenvalues --- 0.12923 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.22461 0.26185 0.26185 0.28776 Eigenvalues --- 0.47688 0.47688 0.49965 RFO step: Lambda=-3.98640276D-04 EMin= 1.51859672D-03 Quartic linear search produced a step of 0.48252. Iteration 1 RMS(Cart)= 0.09142608 RMS(Int)= 0.00668883 Iteration 2 RMS(Cart)= 0.00617147 RMS(Int)= 0.00023773 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00023632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023632 ClnCor: largest displacement from symmetrization is 9.93D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92687 -0.00088 0.00254 -0.00304 -0.00050 1.92637 R2 1.92687 -0.00088 0.00254 -0.00304 -0.00050 1.92637 R3 3.13499 0.00202 0.02722 -0.00351 0.02371 3.15870 R4 1.92687 -0.00088 0.00254 -0.00304 -0.00050 1.92637 R5 2.29359 -0.00162 0.00387 -0.00903 -0.00516 2.28844 R6 2.29359 -0.00162 0.00387 -0.00903 -0.00516 2.28844 R7 2.29359 -0.00162 0.00387 -0.00903 -0.00516 2.28844 A1 1.87795 0.00032 -0.00576 0.00589 0.00010 1.87805 A2 1.94228 -0.00030 0.00547 -0.00553 -0.00009 1.94219 A3 1.87795 0.00032 -0.00576 0.00589 0.00010 1.87805 A4 1.94228 -0.00030 0.00547 -0.00553 -0.00009 1.94219 A5 1.87795 0.00032 -0.00576 0.00589 0.00010 1.87805 A6 1.94228 -0.00030 0.00547 -0.00553 -0.00009 1.94219 A7 1.83239 -0.00043 -0.01730 0.00650 -0.01125 1.82114 A8 1.83239 -0.00043 -0.01730 0.00650 -0.01125 1.82114 A9 1.83239 -0.00043 -0.01730 0.00650 -0.01125 1.82114 A10 1.98196 0.00035 0.01491 -0.00531 0.00903 1.99099 A11 1.98196 0.00035 0.01491 -0.00531 0.00903 1.99099 A12 1.98196 0.00035 0.01491 -0.00531 0.00903 1.99099 D1 -0.79517 -0.00040 -0.10279 -0.10477 -0.20756 -1.00273 D2 1.29922 -0.00040 -0.10279 -0.10477 -0.20756 1.09166 D3 -2.88957 -0.00040 -0.10279 -0.10477 -0.20756 -3.09713 D4 1.29922 -0.00040 -0.10279 -0.10477 -0.20756 1.09166 D5 -2.88957 -0.00040 -0.10279 -0.10477 -0.20756 -3.09713 D6 -0.79517 -0.00040 -0.10279 -0.10477 -0.20756 -1.00273 D7 -2.88957 -0.00040 -0.10279 -0.10477 -0.20756 -3.09713 D8 -0.79517 -0.00040 -0.10279 -0.10477 -0.20756 -1.00273 D9 1.29922 -0.00040 -0.10279 -0.10477 -0.20756 1.09166 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.218855 0.001800 NO RMS Displacement 0.094833 0.001200 NO Predicted change in Energy=-5.192078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.217919 0.205479 0.000000 2 1 0 -0.587870 -0.016602 -0.923566 3 1 0 -0.587870 -0.483311 0.654111 4 5 0 1.453591 0.205479 0.000000 5 1 0 1.753602 -0.903659 -0.382490 6 1 0 1.753602 1.091295 -0.769298 7 1 0 -0.587870 1.116352 0.269454 8 1 0 1.753602 0.428803 1.151787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019391 0.000000 3 H 1.019391 1.645260 0.000000 4 B 1.671510 2.251634 2.251634 0.000000 5 H 2.294206 2.561664 2.594942 1.210989 0.000000 6 H 2.294206 2.594942 3.160374 1.210989 2.032108 7 H 1.019391 1.645260 1.645260 2.251634 3.160374 8 H 2.294206 3.160374 2.561664 1.210989 2.032108 6 7 8 6 H 0.000000 7 H 2.561664 0.000000 8 H 2.032108 2.594942 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 7 0 0.000000 0.000000 0.731237 2 1 0 0.222082 -0.923566 1.101188 3 1 0 0.688790 0.654111 1.101188 4 5 0 0.000000 0.000000 -0.940273 5 1 0 1.109139 -0.382490 -1.240284 6 1 0 -0.885815 -0.769298 -1.240284 7 1 0 -0.910872 0.269454 1.101188 8 1 0 -0.223324 1.151787 -1.240284 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3513549 17.4424148 17.4424148 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3856203474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246563554 A.U. after 10 cycles Convg = 0.1002D-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 7 -0.001441347 0.000000000 0.000000000 2 1 0.000678459 0.000210998 0.000353518 3 1 0.000678459 0.000200656 -0.000359488 4 5 -0.001179323 0.000000000 0.000000000 5 1 0.000195097 0.000588886 0.000313661 6 1 0.000195097 -0.000566081 0.000353160 7 1 0.000678459 -0.000411654 0.000005971 8 1 0.000195097 -0.000022805 -0.000666820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441347 RMS 0.000532580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000612476 RMS 0.000423687 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 3 4 DE= -4.87D-04 DEPred=-5.19D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.4270D+00 1.8711D+00 Trust test= 9.38D-01 RLast= 6.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00169 0.05381 0.05381 0.06647 0.06647 Eigenvalues --- 0.13670 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16053 0.22487 0.26185 0.26185 0.28110 Eigenvalues --- 0.47688 0.47688 0.49506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.21001638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14774 -0.14774 Iteration 1 RMS(Cart)= 0.01914362 RMS(Int)= 0.00020920 Iteration 2 RMS(Cart)= 0.00021381 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000959 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92637 -0.00061 -0.00007 -0.00131 -0.00138 1.92499 R2 1.92637 -0.00061 -0.00007 -0.00131 -0.00138 1.92499 R3 3.15870 -0.00059 0.00350 -0.00541 -0.00190 3.15679 R4 1.92637 -0.00061 -0.00007 -0.00131 -0.00138 1.92499 R5 2.28844 -0.00059 -0.00076 -0.00166 -0.00242 2.28601 R6 2.28844 -0.00059 -0.00076 -0.00166 -0.00242 2.28601 R7 2.28844 -0.00059 -0.00076 -0.00166 -0.00242 2.28601 A1 1.87805 0.00047 0.00001 0.00321 0.00322 1.88127 A2 1.94219 -0.00044 -0.00001 -0.00302 -0.00303 1.93915 A3 1.87805 0.00047 0.00001 0.00321 0.00322 1.88127 A4 1.94219 -0.00044 -0.00001 -0.00302 -0.00303 1.93915 A5 1.87805 0.00047 0.00001 0.00321 0.00322 1.88127 A6 1.94219 -0.00044 -0.00001 -0.00302 -0.00303 1.93915 A7 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A8 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A9 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A10 1.99099 -0.00039 0.00133 -0.00375 -0.00244 1.98855 A11 1.99099 -0.00039 0.00133 -0.00375 -0.00244 1.98855 A12 1.99099 -0.00039 0.00133 -0.00375 -0.00244 1.98855 D1 -1.00273 -0.00007 -0.03067 -0.01103 -0.04170 -1.04443 D2 1.09166 -0.00007 -0.03067 -0.01103 -0.04170 1.04997 D3 -3.09713 -0.00007 -0.03067 -0.01103 -0.04170 -3.13882 D4 1.09166 -0.00007 -0.03067 -0.01103 -0.04170 1.04997 D5 -3.09713 -0.00007 -0.03067 -0.01103 -0.04170 -3.13882 D6 -1.00273 -0.00007 -0.03067 -0.01103 -0.04170 -1.04443 D7 -3.09713 -0.00007 -0.03067 -0.01103 -0.04170 -3.13882 D8 -1.00273 -0.00007 -0.03067 -0.01103 -0.04170 -1.04443 D9 1.09166 -0.00007 -0.03067 -0.01103 -0.04170 1.04997 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.043871 0.001800 NO RMS Displacement 0.019143 0.001200 NO Predicted change in Energy=-2.604510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.219830 0.205479 0.000000 2 1 0 -0.586633 0.006613 -0.929288 3 1 0 -0.586633 -0.499874 0.636867 4 5 0 1.450673 0.205479 0.000000 5 1 0 1.753975 -0.907768 -0.363426 6 1 0 1.753975 1.076839 -0.782388 7 1 0 -0.586633 1.109700 0.292421 8 1 0 1.753975 0.447367 1.145814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018660 0.000000 3 H 1.018660 1.646017 0.000000 4 B 1.670503 2.248053 2.248053 0.000000 5 H 2.295061 2.575799 2.577869 1.209707 0.000000 6 H 2.295061 2.577869 3.158917 1.209707 2.028348 7 H 1.018660 1.646017 1.646017 2.248053 3.158917 8 H 2.295061 3.158917 2.575799 1.209707 2.028348 6 7 8 6 H 0.000000 7 H 2.575799 0.000000 8 H 2.028348 2.577869 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 7 0 0.000000 0.000000 0.731862 2 1 0 0.198867 -0.929288 1.098665 3 1 0 0.705354 0.636867 1.098665 4 5 0 0.000000 0.000000 -0.938641 5 1 0 1.113248 -0.363426 -1.241942 6 1 0 -0.871360 -0.782388 -1.241942 7 1 0 -0.904220 0.292421 1.098665 8 1 0 -0.241888 1.145814 -1.241942 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4886847 17.4612501 17.4612501 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4127672868 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) 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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246862069 A.U. after 9 cycles Convg = 0.2968D-08 -V/T = 2.0104 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 7 -0.000080149 0.000000000 0.000000000 2 1 0.000213196 0.000014765 0.000047275 3 1 0.000213196 0.000033559 -0.000036424 4 5 -0.000714454 0.000000000 0.000000000 5 1 0.000051672 0.000016033 0.000015382 6 1 0.000051672 -0.000021338 0.000006194 7 1 0.000213196 -0.000048324 -0.000010851 8 1 0.000051672 0.000005305 -0.000021576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714454 RMS 0.000167092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000559439 RMS 0.000141369 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 4 5 DE= -2.99D-05 DEPred=-2.60D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7685D-01 Trust test= 1.15D+00 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.05413 0.05413 0.06616 0.06616 Eigenvalues --- 0.11560 0.15409 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22655 0.26185 0.26185 0.28513 Eigenvalues --- 0.47688 0.47688 0.49095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45284561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31461 -0.37303 0.05842 Iteration 1 RMS(Cart)= 0.00162216 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 5.69D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92499 -0.00012 -0.00040 -0.00002 -0.00042 1.92457 R2 1.92499 -0.00012 -0.00040 -0.00002 -0.00042 1.92457 R3 3.15679 -0.00056 -0.00198 -0.00172 -0.00371 3.15309 R4 1.92499 -0.00012 -0.00040 -0.00002 -0.00042 1.92457 R5 2.28601 -0.00001 -0.00046 0.00037 -0.00010 2.28592 R6 2.28601 -0.00001 -0.00046 0.00037 -0.00010 2.28592 R7 2.28601 -0.00001 -0.00046 0.00037 -0.00010 2.28592 A1 1.88127 0.00017 0.00101 0.00054 0.00155 1.88282 A2 1.93915 -0.00016 -0.00095 -0.00051 -0.00146 1.93769 A3 1.88127 0.00017 0.00101 0.00054 0.00155 1.88282 A4 1.93915 -0.00016 -0.00095 -0.00051 -0.00146 1.93769 A5 1.88127 0.00017 0.00101 0.00054 0.00155 1.88282 A6 1.93915 -0.00016 -0.00095 -0.00051 -0.00146 1.93769 A7 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A8 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A9 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A10 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A11 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A12 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 D1 -1.04443 0.00000 -0.00099 -0.00123 -0.00222 -1.04665 D2 1.04997 0.00000 -0.00099 -0.00123 -0.00222 1.04775 D3 -3.13882 0.00000 -0.00099 -0.00123 -0.00222 -3.14104 D4 1.04997 0.00000 -0.00099 -0.00123 -0.00222 1.04775 D5 -3.13882 0.00000 -0.00099 -0.00123 -0.00222 -3.14104 D6 -1.04443 0.00000 -0.00099 -0.00123 -0.00222 -1.04665 D7 -3.13882 0.00000 -0.00099 -0.00123 -0.00222 -3.14104 D8 -1.04443 0.00000 -0.00099 -0.00123 -0.00222 -1.04665 D9 1.04997 0.00000 -0.00099 -0.00123 -0.00222 1.04775 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003778 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-1.983917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.219868 0.205479 0.000000 2 1 0 -0.585201 0.007788 -0.929874 3 1 0 -0.585201 -0.500969 0.636143 4 5 0 1.448674 0.205479 0.000000 5 1 0 1.753221 -0.907731 -0.362328 6 1 0 1.753221 1.075870 -0.782904 7 1 0 -0.585201 1.109620 0.293731 8 1 0 1.753221 0.448299 1.145233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018438 0.000000 3 H 1.018438 1.646585 0.000000 4 B 1.668542 2.245082 2.245082 0.000000 5 H 2.294254 2.574587 2.574999 1.209656 0.000000 6 H 2.294254 2.574999 3.157267 1.209656 2.027697 7 H 1.018438 1.646585 1.646585 2.245082 3.157267 8 H 2.294254 3.157267 2.574587 1.209656 2.027697 6 7 8 6 H 0.000000 7 H 2.574587 0.000000 8 H 2.027697 2.574999 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 7 0 0.000000 0.000000 0.731444 2 1 0 0.197692 -0.929874 1.096776 3 1 0 0.706449 0.636143 1.096776 4 5 0 0.000000 0.000000 -0.937099 5 1 0 1.113210 -0.362328 -1.241646 6 1 0 -0.870391 -0.782904 -1.241646 7 1 0 -0.904140 0.293731 1.096776 8 1 0 -0.242820 1.145233 -1.241646 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4969691 17.4947175 17.4947175 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4359876841 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 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) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (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=2651206. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246886776 A.U. after 7 cycles Convg = 0.1584D-08 -V/T = 2.0104 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 7 0.000164545 0.000000000 0.000000000 2 1 0.000000335 -0.000005147 -0.000016469 3 1 0.000000335 -0.000011689 0.000012692 4 5 -0.000212117 0.000000000 0.000000000 5 1 0.000015523 -0.000042337 -0.000008917 6 1 0.000015523 0.000028891 -0.000032207 7 1 0.000000335 0.000016836 0.000003777 8 1 0.000015523 0.000013447 0.000041123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212117 RMS 0.000057482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165550 RMS 0.000035245 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 4 5 6 DE= -2.47D-06 DEPred=-1.98D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 8.82D-03 DXNew= 2.4000D+00 2.6473D-02 Trust test= 1.25D+00 RLast= 8.82D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.09655 0.15403 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21066 0.26185 0.26185 0.28867 Eigenvalues --- 0.47688 0.47688 0.50031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.44957364D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29707 -0.34433 0.05224 -0.00498 Iteration 1 RMS(Cart)= 0.00032332 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.95D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92457 0.00002 -0.00006 0.00005 -0.00001 1.92456 R2 1.92457 0.00002 -0.00006 0.00005 -0.00001 1.92456 R3 3.15309 -0.00017 -0.00089 -0.00034 -0.00123 3.15186 R4 1.92457 0.00002 -0.00006 0.00005 -0.00001 1.92456 R5 2.28592 0.00005 0.00006 0.00012 0.00018 2.28610 R6 2.28592 0.00005 0.00006 0.00012 0.00018 2.28610 R7 2.28592 0.00005 0.00006 0.00012 0.00018 2.28610 A1 1.88282 0.00001 0.00031 -0.00015 0.00016 1.88298 A2 1.93769 -0.00001 -0.00029 0.00014 -0.00015 1.93754 A3 1.88282 0.00001 0.00031 -0.00015 0.00016 1.88298 A4 1.93769 -0.00001 -0.00029 0.00014 -0.00015 1.93754 A5 1.88282 0.00001 0.00031 -0.00015 0.00016 1.88298 A6 1.93769 -0.00001 -0.00029 0.00014 -0.00015 1.93754 A7 1.82530 0.00001 0.00012 0.00009 0.00021 1.82551 A8 1.82530 0.00001 0.00012 0.00009 0.00021 1.82551 A9 1.82530 0.00001 0.00012 0.00009 0.00021 1.82551 A10 1.98769 0.00000 -0.00009 -0.00007 -0.00017 1.98752 A11 1.98769 0.00000 -0.00009 -0.00007 -0.00017 1.98752 A12 1.98769 0.00000 -0.00009 -0.00007 -0.00017 1.98752 D1 -1.04665 0.00000 0.00028 -0.00054 -0.00026 -1.04691 D2 1.04775 0.00000 0.00028 -0.00054 -0.00026 1.04748 D3 -3.14104 0.00000 0.00028 -0.00054 -0.00026 -3.14131 D4 1.04775 0.00000 0.00028 -0.00054 -0.00026 1.04748 D5 -3.14104 0.00000 0.00028 -0.00054 -0.00026 -3.14131 D6 -1.04665 0.00000 0.00028 -0.00054 -0.00026 -1.04691 D7 -3.14104 0.00000 0.00028 -0.00054 -0.00026 -3.14131 D8 -1.04665 0.00000 0.00028 -0.00054 -0.00026 -1.04691 D9 1.04775 0.00000 0.00028 -0.00054 -0.00026 1.04748 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-1.132146D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0184 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0184 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6685 -DE/DX = -0.0002 ! ! R4 R(1,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2097 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2097 -DE/DX = 0.0 ! ! R7 R(4,8) 1.2097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8774 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0215 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.8774 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0215 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8774 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.0215 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5819 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5819 -DE/DX = 0.0 ! ! A9 A(1,4,8) 104.5819 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8863 -DE/DX = 0.0 ! ! A11 A(5,4,8) 113.8863 -DE/DX = 0.0 ! ! A12 A(6,4,8) 113.8863 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9685 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0315 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9685 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0315 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9685 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -59.9685 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9685 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9685 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 60.0315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.219868 0.205479 0.000000 2 1 0 -0.585201 0.007788 -0.929874 3 1 0 -0.585201 -0.500969 0.636143 4 5 0 1.448674 0.205479 0.000000 5 1 0 1.753221 -0.907731 -0.362328 6 1 0 1.753221 1.075870 -0.782904 7 1 0 -0.585201 1.109620 0.293731 8 1 0 1.753221 0.448299 1.145233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018438 0.000000 3 H 1.018438 1.646585 0.000000 4 B 1.668542 2.245082 2.245082 0.000000 5 H 2.294254 2.574587 2.574999 1.209656 0.000000 6 H 2.294254 2.574999 3.157267 1.209656 2.027697 7 H 1.018438 1.646585 1.646585 2.245082 3.157267 8 H 2.294254 3.157267 2.574587 1.209656 2.027697 6 7 8 6 H 0.000000 7 H 2.574587 0.000000 8 H 2.027697 2.574999 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 7 0 0.000000 0.000000 0.731444 2 1 0 0.197692 -0.929874 1.096776 3 1 0 0.706449 0.636143 1.096776 4 5 0 0.000000 0.000000 -0.937099 5 1 0 1.113210 -0.362328 -1.241646 6 1 0 -0.870391 -0.782904 -1.241646 7 1 0 -0.904140 0.293731 1.096776 8 1 0 -0.242820 1.145233 -1.241646 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4969691 17.4947175 17.4947175 ********************************************************************** 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) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54785 -0.54785 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66865 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18500 1.18500 1.44147 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66067 1.76102 1.76102 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29434 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44801 2.69205 2.69205 Alpha virt. eigenvalues -- 2.72454 2.90685 2.90685 3.04097 3.16396 Alpha virt. eigenvalues -- 3.21933 3.21933 3.40198 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476069 0.338530 0.338530 0.182717 -0.027545 -0.027545 2 H 0.338530 0.418919 -0.021356 -0.017516 -0.001438 -0.001434 3 H 0.338530 -0.021356 0.418919 -0.017516 -0.001434 0.003398 4 B 0.182717 -0.017516 -0.017516 3.581966 0.417397 0.417397 5 H -0.027545 -0.001438 -0.001434 0.417397 0.766615 -0.020047 6 H -0.027545 -0.001434 0.003398 0.417397 -0.020047 0.766615 7 H 0.338530 -0.021356 -0.021356 -0.017516 0.003398 -0.001438 8 H -0.027545 0.003398 -0.001438 0.417397 -0.020047 -0.020047 7 8 1 N 0.338530 -0.027545 2 H -0.021356 0.003398 3 H -0.021356 -0.001438 4 B -0.017516 0.417397 5 H 0.003398 -0.020047 6 H -0.001438 -0.020047 7 H 0.418919 -0.001434 8 H -0.001434 0.766615 Mulliken atomic charges: 1 1 N -0.591741 2 H 0.302253 3 H 0.302253 4 B 0.035675 5 H -0.116898 6 H -0.116898 7 H 0.302253 8 H -0.116898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315019 4 B -0.315019 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5628 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9346 YYY= -1.2874 ZZZ= 18.3852 XYY= 0.9346 XXY= 1.2874 XXZ= 8.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2803 YYYY= -34.2803 ZZZZ= -106.7278 XXXY= 0.0000 XXXZ= -0.4616 YYYX= 0.0000 YYYZ= -0.6339 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4268 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= 0.6339 YYXZ= 0.4616 ZZXY= 0.0000 N-N= 4.043598768414D+01 E-N=-2.729601325811D+02 KE= 8.236795257388D+01 1|1|UNPC-CHWS-LAP70|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AHL10|18-Nov-2012|0| |# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisation ahl10|| 0,1|N,-0.2198684461,0.20547945,0.|H,-0.5852005421,0.0077877194,-0.9298 739613|H,-0.5852005421,-0.5009691576,0.6361430415|B,1.4486736055,0.205 47945,0.|H,1.7532213929,-0.9077308223,-0.3623283873|H,1.7532213929,1.0 758701741,-0.7829041819|H,-0.5852005421,1.1096197881,0.2937309199|H,1. 7532213929,0.4482989982,1.1452325692||Version=EM64W-G09RevC.01|State=1 -A|HF=-83.2246887|RMSD=1.584e-009|RMSF=5.748e-005|Dipole=-2.188561,0., 0.|Quadrupole=-0.2644359,0.132218,0.132218,0.,0.,0.|PG=C03 [C3(B1N1),X (H6)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 15:21:36 2012.