Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1. chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- new borane opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.39503 3.47629 -0.00011 B 1.18497 3.47666 0.00009 H -0.72858 4.41902 -0.00015 H -0.72814 3.00481 -0.81665 H -0.72836 3.0048 0.81634 H 1.57857 2.36424 0.00014 H 1.5783 4.03302 -0.96332 H 1.57805 4.03301 0.96361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.58 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! R4 R(1,5) 1.0 estimate D2E/DX2 ! ! R5 R(2,6) 1.18 estimate D2E/DX2 ! ! R6 R(2,7) 1.18 estimate D2E/DX2 ! ! R7 R(2,8) 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(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 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 -0.395028 3.476289 -0.000112 2 5 0 1.184972 3.476662 0.000092 3 1 0 -0.728585 4.419019 -0.000153 4 1 0 -0.728144 3.004808 -0.816653 5 1 0 -0.728356 3.004803 0.816340 6 1 0 1.578568 2.364241 0.000140 7 1 0 1.578298 4.033016 -0.963321 8 1 0 1.578049 4.033010 0.963611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.580000 0.000000 3 H 1.000000 2.133010 0.000000 4 H 1.000000 2.133010 1.632993 0.000000 5 H 1.000000 2.133010 1.632993 1.632993 0.000000 6 H 2.265333 1.180000 3.089509 2.529506 2.529506 7 H 2.265333 1.180000 2.529506 2.529506 3.089509 8 H 2.265333 1.180000 2.529506 3.089509 2.529506 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 H 1.926932 1.926932 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 7 0 0.000000 0.000000 0.712222 2 5 0 0.000000 0.000000 -0.867778 3 1 0 0.000000 0.942809 1.045556 4 1 0 -0.816497 -0.471405 1.045556 5 1 0 0.816497 -0.471405 1.045556 6 1 0 0.000000 -1.112515 -1.261111 7 1 0 -0.963466 0.556257 -1.261111 8 1 0 0.963466 0.556257 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012631 18.9135389 18.9135389 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7538106675 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 9.62D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2189257377 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0074 ********************************************************************** 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) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41547 -6.65444 -0.96502 -0.56507 -0.56507 Alpha occ. eigenvalues -- -0.51452 -0.35881 -0.25844 -0.25844 Alpha virt. eigenvalues -- 0.03155 0.10765 0.10765 0.21410 0.22977 Alpha virt. eigenvalues -- 0.22977 0.26927 0.45887 0.45887 0.47885 Alpha virt. eigenvalues -- 0.65858 0.65858 0.66173 0.80490 0.80490 Alpha virt. eigenvalues -- 0.81032 0.89618 0.95666 0.95666 1.05523 Alpha virt. eigenvalues -- 1.18284 1.18284 1.45792 1.55633 1.55633 Alpha virt. eigenvalues -- 1.70304 1.85070 1.85070 2.00140 2.10490 Alpha virt. eigenvalues -- 2.19213 2.19213 2.28488 2.28488 2.32720 Alpha virt. eigenvalues -- 2.46005 2.46005 2.58067 2.70361 2.77443 Alpha virt. eigenvalues -- 2.77443 2.94907 2.94907 3.11327 3.21592 Alpha virt. eigenvalues -- 3.27301 3.27301 3.43323 3.43323 3.64075 Alpha virt. eigenvalues -- 4.14877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.376769 0.216544 0.347767 0.347767 0.347767 -0.027644 2 B 0.216544 3.630219 -0.022725 -0.022725 -0.022725 0.421180 3 H 0.347767 -0.022725 0.410255 -0.021170 -0.021170 0.004090 4 H 0.347767 -0.022725 -0.021170 0.410255 -0.021170 -0.002100 5 H 0.347767 -0.022725 -0.021170 -0.021170 0.410255 -0.002100 6 H -0.027644 0.421180 0.004090 -0.002100 -0.002100 0.754321 7 H -0.027644 0.421180 -0.002100 -0.002100 0.004090 -0.019598 8 H -0.027644 0.421180 -0.002100 0.004090 -0.002100 -0.019598 7 8 1 N -0.027644 -0.027644 2 B 0.421180 0.421180 3 H -0.002100 -0.002100 4 H -0.002100 0.004090 5 H 0.004090 -0.002100 6 H -0.019598 -0.019598 7 H 0.754321 -0.019598 8 H -0.019598 0.754321 Mulliken charges: 1 1 N -0.553683 2 B -0.042127 3 H 0.307153 4 H 0.307153 5 H 0.307153 6 H -0.108550 7 H -0.108550 8 H -0.108550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.367777 2 B -0.367777 Electronic spatial extent (au): = 112.6351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7118 Tot= 5.7118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3646 YY= -15.3646 ZZ= -16.3159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3171 YY= 0.3171 ZZ= -0.6342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5912 ZZZ= 17.5963 XYY= 0.0000 XXY= -1.5912 XXZ= 7.8906 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.8906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4967 YYYY= -32.4967 ZZZZ= -100.9762 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7595 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8322 XXZZ= -22.1888 YYZZ= -22.1888 XXYZ= -0.7595 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.175381066747D+01 E-N=-2.757049382976D+02 KE= 8.260534399189D+01 Symmetry A' KE= 7.838851149262D+01 Symmetry A" KE= 4.216832499269D+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 7 0.005659007 0.000001338 0.000000733 2 5 0.024719121 0.000005847 0.000003202 3 1 -0.008545008 0.014074756 -0.000001066 4 1 -0.008538434 -0.007040373 -0.012191973 5 1 -0.008541593 -0.007040444 0.012189720 6 1 -0.001580425 -0.016654303 -0.000000253 7 1 -0.001584465 0.008326631 -0.014422906 8 1 -0.001588202 0.008326548 0.014422544 ------------------------------------------------------------------- Cartesian Forces: Max 0.024719121 RMS 0.009780929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019966028 RMS 0.009062264 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=-8.25248662D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03561942 RMS(Int)= 0.00143354 Iteration 2 RMS(Cart)= 0.00152327 RMS(Int)= 0.00059221 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00059221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059221 ClnCor: largest displacement from symmetrization is 4.15D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98577 0.01997 0.00000 0.07657 0.07657 3.06234 R2 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R3 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R4 1.88973 0.01612 0.00000 0.03323 0.03323 1.92295 R5 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R6 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 R7 2.22988 0.01517 0.00000 0.05618 0.05618 2.28605 A1 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A2 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A3 1.91063 0.00318 0.00000 0.01887 0.01869 1.92932 A4 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A5 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A6 1.91063 -0.00318 0.00000 -0.01887 -0.01905 1.89158 A7 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A8 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A9 1.91063 -0.00785 0.00000 -0.04668 -0.04788 1.86276 A10 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A11 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 A12 1.91063 0.00785 0.00000 0.04668 0.04535 1.95598 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.019966 0.000450 NO RMS Force 0.009062 0.000300 NO Maximum Displacement 0.087088 0.001800 NO RMS Displacement 0.035362 0.001200 NO Predicted change in Energy=-4.264988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.389463 3.476290 -0.000112 2 5 0 1.231057 3.476673 0.000098 3 1 0 -0.746751 4.429085 -0.000155 4 1 0 -0.746306 2.999768 -0.825377 5 1 0 -0.746520 2.999763 0.825059 6 1 0 1.579526 2.318222 0.000140 7 1 0 1.579245 4.056025 -1.003174 8 1 0 1.578985 4.056020 1.003465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.620519 0.000000 3 H 1.017582 2.195179 0.000000 4 H 1.017582 2.195179 1.650436 0.000000 5 H 1.017582 2.195179 1.650436 1.650436 0.000000 6 H 2.284303 1.209728 3.141228 2.560367 2.560367 7 H 2.284303 1.209728 2.560367 2.560367 3.141228 8 H 2.284303 1.209728 2.560367 3.141228 2.560367 6 7 8 6 H 0.000000 7 H 2.006639 0.000000 8 H 2.006639 2.006639 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 7 0 0.000000 0.000000 0.718753 2 5 0 0.000000 0.000000 -0.901766 3 1 0 0.000000 0.952880 1.075816 4 1 0 -0.825218 -0.476440 1.075816 5 1 0 0.825218 -0.476440 1.075816 6 1 0 0.000000 -1.158534 -1.249962 7 1 0 -1.003320 0.579267 -1.249962 8 1 0 1.003320 0.579267 -1.249962 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2836974 18.1747564 18.1747564 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8906745771 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.07D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2239499538 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.004210258 -0.000000996 -0.000000545 2 5 0.015869288 0.000003753 0.000002056 3 1 -0.001543083 0.000252891 -0.000000199 4 1 -0.001542965 -0.000126992 -0.000219527 5 1 -0.001543021 -0.000126994 0.000219126 6 1 -0.002342983 -0.001426713 -0.000000308 7 1 -0.002343329 0.000712529 -0.001235391 8 1 -0.002343649 0.000712522 0.001234788 ------------------------------------------------------------------- Cartesian Forces: Max 0.015869288 RMS 0.003532415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008839327 RMS 0.002335344 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= -5.02D-03 DEPred=-4.26D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5175D-01 Trust test= 1.18D+00 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05517 0.05517 0.06221 0.06221 Eigenvalues --- 0.12470 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22856 0.26185 0.26185 0.28282 Eigenvalues --- 0.47688 0.47688 0.49750 RFO step: Lambda=-5.41755232D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.32389. Iteration 1 RMS(Cart)= 0.01548629 RMS(Int)= 0.00069519 Iteration 2 RMS(Cart)= 0.00053218 RMS(Int)= 0.00051496 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00051496 ClnCor: largest displacement from symmetrization is 7.18D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06234 0.00884 0.02480 0.02663 0.05143 3.11377 R2 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R3 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R4 1.92295 0.00078 0.01076 -0.00645 0.00431 1.92726 R5 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R6 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 R7 2.28605 0.00069 0.01820 -0.01091 0.00728 2.29334 A1 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A2 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A3 1.92932 0.00125 0.00605 0.00567 0.01160 1.94092 A4 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A5 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A6 1.89158 -0.00130 -0.00617 -0.00589 -0.01218 1.87940 A7 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A8 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A9 1.86276 -0.00338 -0.01551 -0.01545 -0.03194 1.83081 A10 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A11 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 A12 1.95598 0.00301 0.01469 0.01378 0.02726 1.98324 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.008839 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.059758 0.001800 NO RMS Displacement 0.015446 0.001200 NO Predicted change in Energy=-5.404777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.385057 3.476291 -0.000111 2 5 0 1.262679 3.476681 0.000102 3 1 0 -0.754197 4.427004 -0.000156 4 1 0 -0.753753 3.000806 -0.823577 5 1 0 -0.753966 3.000801 0.823257 6 1 0 1.574966 2.303967 0.000140 7 1 0 1.574682 4.063151 -1.015519 8 1 0 1.574419 4.063146 1.015809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.647736 0.000000 3 H 1.019863 2.229552 0.000000 4 H 1.019863 2.229552 1.646835 0.000000 5 H 1.019863 2.229552 1.646835 1.646835 0.000000 6 H 2.283864 1.213582 3.151554 2.566521 2.566521 7 H 2.283864 1.213582 2.566521 2.566521 3.151554 8 H 2.283864 1.213582 2.566521 3.151554 2.566521 6 7 8 6 H 0.000000 7 H 2.031328 0.000000 8 H 2.031328 2.031328 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 7 0 0.000000 0.000000 0.722843 2 5 0 0.000000 0.000000 -0.924893 3 1 0 0.000000 0.950800 1.091758 4 1 0 -0.823417 -0.475400 1.091758 5 1 0 0.823417 -0.475400 1.091758 6 1 0 0.000000 -1.172788 -1.236903 7 1 0 -1.015664 0.586394 -1.236903 8 1 0 1.015664 0.586394 -1.236903 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3297525 17.7939730 17.7939730 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5896778304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.09D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2245959417 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.005210689 -0.000001232 -0.000000675 2 5 0.005037974 0.000001192 0.000000653 3 1 0.000401244 -0.000775556 0.000000050 4 1 0.000400882 0.000387919 0.000671787 5 1 0.000401056 0.000387922 -0.000671681 6 1 -0.000343809 0.001353653 -0.000000041 7 1 -0.000343481 -0.000676952 0.001172322 8 1 -0.000343177 -0.000676945 -0.001172415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210689 RMS 0.001589964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007507 RMS 0.000930063 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 1 2 3 DE= -6.46D-04 DEPred=-5.40D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 8.4853D-01 2.8459D-01 Trust test= 1.20D+00 RLast= 9.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05394 0.05394 0.06550 0.06550 Eigenvalues --- 0.10572 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.21284 0.26185 0.26185 0.29867 Eigenvalues --- 0.47688 0.47688 0.51616 RFO step: Lambda=-8.72146980D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15879. Iteration 1 RMS(Cart)= 0.00499461 RMS(Int)= 0.00005598 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00005576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005576 ClnCor: largest displacement from symmetrization is 5.22D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11377 0.00401 0.00817 0.01545 0.02362 3.13739 R2 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R3 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R4 1.92726 -0.00087 0.00068 -0.00145 -0.00076 1.92650 R5 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R6 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 R7 2.29334 -0.00140 0.00116 -0.00494 -0.00378 2.28956 A1 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A2 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A3 1.94092 -0.00008 0.00184 -0.00108 0.00075 1.94167 A4 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A5 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A6 1.87940 0.00009 -0.00193 0.00115 -0.00079 1.87860 A7 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A8 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A9 1.83081 0.00002 -0.00507 0.00156 -0.00362 1.82720 A10 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A11 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 A12 1.98324 -0.00002 0.00433 -0.00127 0.00293 1.98617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.004008 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.015577 0.001800 NO RMS Displacement 0.004994 0.001200 NO Predicted change in Energy=-5.563323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.389313 3.476290 -0.000112 2 5 0 1.270922 3.476683 0.000104 3 1 0 -0.759016 4.426351 -0.000157 4 1 0 -0.758572 3.001131 -0.823013 5 1 0 -0.758786 3.001126 0.822691 6 1 0 1.578457 2.304781 0.000140 7 1 0 1.578172 4.062746 -1.014815 8 1 0 1.577909 4.062740 1.015105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.660235 0.000000 3 H 1.019458 2.241097 0.000000 4 H 1.019458 2.241097 1.645704 0.000000 5 H 1.019458 2.241097 1.645704 1.645704 0.000000 6 H 2.290098 1.211583 3.156713 2.573750 2.573750 7 H 2.290098 1.211583 2.573750 2.573750 3.156713 8 H 2.290098 1.211583 2.573750 3.156713 2.573750 6 7 8 6 H 0.000000 7 H 2.029920 0.000000 8 H 2.029920 2.029920 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 7 0 0.000000 0.000000 0.727512 2 5 0 0.000000 0.000000 -0.932723 3 1 0 0.000000 0.950148 1.096991 4 1 0 -0.822852 -0.475074 1.096991 5 1 0 0.822852 -0.475074 1.096991 6 1 0 0.000000 -1.171975 -1.239980 7 1 0 -1.014960 0.585987 -1.239980 8 1 0 1.014960 0.585987 -1.239980 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4311147 17.6034502 17.6034502 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4854937376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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. SCF Done: E(RB3LYP) = -83.2246707973 A.U. after 8 cycles NFock= 8 Conv=0.12D-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 -0.002918460 -0.000000690 -0.000000378 2 5 0.001792540 0.000000424 0.000000232 3 1 0.000525433 -0.000438563 0.000000067 4 1 0.000525228 0.000219467 0.000379983 5 1 0.000525327 0.000219469 -0.000379845 6 1 -0.000150185 0.000686150 -0.000000017 7 1 -0.000150018 -0.000343130 0.000594233 8 1 -0.000149864 -0.000343126 -0.000594274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002918460 RMS 0.000780383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342473 RMS 0.000419877 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.49D-05 DEPred=-5.56D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7709D-02 Trust test= 1.35D+00 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05386 0.05386 0.06586 0.06586 Eigenvalues --- 0.09019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16533 0.18763 0.26185 0.26185 0.27057 Eigenvalues --- 0.47688 0.47688 0.48944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.16950009D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53434 -0.53434 Iteration 1 RMS(Cart)= 0.00205829 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13739 0.00134 0.01262 0.00002 0.01264 3.15003 R2 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R3 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R4 1.92650 -0.00060 -0.00041 -0.00093 -0.00134 1.92516 R5 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R6 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 R7 2.28956 -0.00070 -0.00202 -0.00128 -0.00330 2.28626 A1 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A2 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A3 1.94167 -0.00030 0.00040 -0.00252 -0.00213 1.93954 A4 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A5 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A6 1.87860 0.00032 -0.00042 0.00268 0.00226 1.88086 A7 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A8 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A9 1.82720 0.00004 -0.00193 0.00033 -0.00161 1.82558 A10 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A11 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 A12 1.98617 -0.00003 0.00156 -0.00026 0.00129 1.98746 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.006361 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-1.503663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.392637 3.476289 -0.000112 2 5 0 1.274288 3.476684 0.000104 3 1 0 -0.760064 4.426472 -0.000157 4 1 0 -0.759620 3.001070 -0.823118 5 1 0 -0.759834 3.001065 0.822797 6 1 0 1.579490 2.305977 0.000140 7 1 0 1.579206 4.062148 -1.013779 8 1 0 1.578944 4.062142 1.014069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.666925 0.000000 3 H 1.018749 2.245147 0.000000 4 H 1.018749 2.245147 1.645915 0.000000 5 H 1.018749 2.245147 1.645915 1.645915 0.000000 6 H 2.293233 1.209836 3.157533 2.575334 2.575334 7 H 2.293233 1.209836 2.575334 2.575334 3.157533 8 H 2.293233 1.209836 2.575334 3.157533 2.575334 6 7 8 6 H 0.000000 7 H 2.027848 0.000000 8 H 2.027848 2.027848 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 7 0 0.000000 0.000000 0.730476 2 5 0 0.000000 0.000000 -0.936449 3 1 0 0.000000 0.950269 1.097678 4 1 0 -0.822957 -0.475135 1.097678 5 1 0 0.822957 -0.475135 1.097678 6 1 0 0.000000 -1.170779 -1.241374 7 1 0 -1.013924 0.585389 -1.241374 8 1 0 1.013924 0.585389 -1.241374 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5141580 17.5129934 17.5129934 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4445327992 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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. SCF Done: E(RB3LYP) = -83.2246879120 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 -0.000783114 -0.000000185 -0.000000101 2 5 0.000082270 0.000000019 0.000000011 3 1 0.000227664 -0.000072718 0.000000029 4 1 0.000227630 0.000036440 0.000063052 5 1 0.000227646 0.000036440 -0.000062993 6 1 0.000005962 0.000026676 0.000000001 7 1 0.000005968 -0.000013336 0.000023102 8 1 0.000005974 -0.000013336 -0.000023100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783114 RMS 0.000181846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178854 RMS 0.000096779 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.71D-05 DEPred=-1.50D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6440D-02 Trust test= 1.14D+00 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05409 0.05409 0.06602 0.06602 Eigenvalues --- 0.08254 0.13549 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19809 0.26185 0.26185 0.27610 Eigenvalues --- 0.47614 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.59625387D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48188 -0.69221 0.21032 Iteration 1 RMS(Cart)= 0.00056039 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000172 ClnCor: largest displacement from symmetrization is 4.63D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15003 0.00010 0.00113 0.00057 0.00170 3.15173 R2 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R3 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R4 1.92516 -0.00015 -0.00049 -0.00001 -0.00050 1.92466 R5 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R6 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 R7 2.28626 -0.00002 -0.00080 0.00050 -0.00029 2.28597 A1 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A2 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A3 1.93954 -0.00017 -0.00118 -0.00036 -0.00154 1.93800 A4 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A5 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A6 1.88086 0.00018 0.00125 0.00038 0.00163 1.88249 A7 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A8 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A9 1.82558 0.00002 -0.00002 -0.00006 -0.00007 1.82551 A10 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A11 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 A12 1.98746 -0.00001 0.00001 0.00005 0.00006 1.98752 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-8.472824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.393627 3.476289 -0.000112 2 5 0 1.274197 3.476684 0.000104 3 1 0 -0.759491 4.426791 -0.000157 4 1 0 -0.759047 3.000911 -0.823395 5 1 0 -0.759260 3.000906 0.823073 6 1 0 1.579277 2.306105 0.000140 7 1 0 1.578993 4.062084 -1.013668 8 1 0 1.578730 4.062078 1.013959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667824 0.000000 3 H 1.018484 2.244680 0.000000 4 H 1.018484 2.244680 1.646468 0.000000 5 H 1.018484 2.244680 1.646468 1.646468 0.000000 6 H 2.293836 1.209681 3.157079 2.574631 2.574631 7 H 2.293836 1.209681 2.574631 2.574631 3.157079 8 H 2.293836 1.209681 2.574631 3.157079 2.574631 6 7 8 6 H 0.000000 7 H 2.027627 0.000000 8 H 2.027627 2.027627 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 7 0 0.000000 0.000000 0.731116 2 5 0 0.000000 0.000000 -0.936708 3 1 0 0.000000 0.950588 1.096755 4 1 0 -0.823234 -0.475294 1.096755 5 1 0 0.823234 -0.475294 1.096755 6 1 0 0.000000 -1.170651 -1.241511 7 1 0 -1.013813 0.585325 -1.241511 8 1 0 1.013813 0.585325 -1.241511 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5042308 17.5045653 17.5045653 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4418507229 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sb1016\Desktop\yr2 lab inorganic\new_nborane\new_opt1.chk" 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 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594141. 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. SCF Done: E(RB3LYP) = -83.2246890490 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 -0.000061979 -0.000000015 -0.000000008 2 5 -0.000060073 -0.000000014 -0.000000008 3 1 0.000030263 0.000010323 0.000000004 4 1 0.000030268 -0.000005151 -0.000008930 5 1 0.000030266 -0.000005151 0.000008937 6 1 0.000010426 -0.000035099 0.000000001 7 1 0.000010418 0.000017553 -0.000030397 8 1 0.000010410 0.000017553 0.000030400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061979 RMS 0.000024613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036594 RMS 0.000019115 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.14D-06 DEPred=-8.47D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 8.4853D-01 1.3102D-02 Trust test= 1.34D+00 RLast= 4.37D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06603 0.06603 Eigenvalues --- 0.08004 0.10537 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20068 0.26185 0.26185 0.28816 Eigenvalues --- 0.47688 0.47688 0.48614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.50245456D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34379 -0.45567 0.13672 -0.02484 Iteration 1 RMS(Cart)= 0.00017327 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 8.00D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15173 -0.00003 -0.00024 0.00000 -0.00024 3.15149 R2 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 R3 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 R4 1.92466 0.00000 -0.00004 0.00001 -0.00003 1.92463 R5 2.28597 0.00004 0.00018 0.00000 0.00017 2.28614 R6 2.28597 0.00004 0.00018 0.00000 0.00017 2.28614 R7 2.28597 0.00004 0.00018 0.00000 0.00017 2.28614 A1 1.93800 -0.00003 -0.00027 -0.00001 -0.00028 1.93772 A2 1.93800 -0.00003 -0.00027 -0.00001 -0.00028 1.93772 A3 1.93800 -0.00003 -0.00027 -0.00001 -0.00028 1.93772 A4 1.88249 0.00003 0.00029 0.00001 0.00030 1.88279 A5 1.88249 0.00003 0.00029 0.00001 0.00030 1.88279 A6 1.88249 0.00003 0.00029 0.00001 0.00030 1.88279 A7 1.82551 0.00000 0.00007 -0.00001 0.00006 1.82557 A8 1.82551 0.00000 0.00007 -0.00001 0.00006 1.82557 A9 1.82551 0.00000 0.00007 -0.00001 0.00006 1.82557 A10 1.98752 0.00000 -0.00005 0.00000 -0.00005 1.98747 A11 1.98752 0.00000 -0.00005 0.00000 -0.00005 1.98747 A12 1.98752 0.00000 -0.00005 0.00000 -0.00005 1.98747 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-3.066485D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6678 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0185 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0185 -DE/DX = 0.0 ! ! R5 R(2,6) 1.2097 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R7 R(2,8) 1.2097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.039 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.039 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.859 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.859 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.859 -DE/DX = 0.0 ! ! A7 A(1,2,6) 104.5941 -DE/DX = 0.0 ! ! A8 A(1,2,7) 104.5941 -DE/DX = 0.0 ! ! A9 A(1,2,8) 104.5941 -DE/DX = 0.0 ! ! A10 A(6,2,7) 113.8765 -DE/DX = 0.0 ! ! A11 A(6,2,8) 113.8765 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8765 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.393627 3.476289 -0.000112 2 5 0 1.274197 3.476684 0.000104 3 1 0 -0.759491 4.426791 -0.000157 4 1 0 -0.759047 3.000911 -0.823395 5 1 0 -0.759260 3.000906 0.823073 6 1 0 1.579277 2.306105 0.000140 7 1 0 1.578993 4.062084 -1.013668 8 1 0 1.578730 4.062078 1.013959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.667824 0.000000 3 H 1.018484 2.244680 0.000000 4 H 1.018484 2.244680 1.646468 0.000000 5 H 1.018484 2.244680 1.646468 1.646468 0.000000 6 H 2.293836 1.209681 3.157079 2.574631 2.574631 7 H 2.293836 1.209681 2.574631 2.574631 3.157079 8 H 2.293836 1.209681 2.574631 3.157079 2.574631 6 7 8 6 H 0.000000 7 H 2.027627 0.000000 8 H 2.027627 2.027627 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 7 0 0.000000 0.000000 0.731116 2 5 0 0.000000 0.000000 -0.936708 3 1 0 0.000000 0.950588 1.096755 4 1 0 -0.823234 -0.475294 1.096755 5 1 0 0.823234 -0.475294 1.096755 6 1 0 0.000000 -1.170651 -1.241511 7 1 0 -1.013813 0.585325 -1.241511 8 1 0 1.013813 0.585325 -1.241511 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5042308 17.5045653 17.5045653 ********************************************************************** 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41339 -6.67452 -0.94745 -0.54786 -0.54786 Alpha occ. eigenvalues -- -0.50384 -0.34684 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10584 0.18575 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24971 0.45496 0.45496 0.47860 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66865 0.78890 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88738 0.95669 0.95669 0.99971 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44163 1.54906 1.54906 Alpha virt. eigenvalues -- 1.66098 1.76111 1.76111 2.00530 2.08659 Alpha virt. eigenvalues -- 2.18119 2.18119 2.27040 2.27040 2.29449 Alpha virt. eigenvalues -- 2.44334 2.44334 2.44823 2.69211 2.69211 Alpha virt. eigenvalues -- 2.72492 2.90669 2.90669 3.04097 3.16367 Alpha virt. eigenvalues -- 3.21928 3.21928 3.40211 3.40211 3.63689 Alpha virt. eigenvalues -- 4.11352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475687 0.182916 0.338516 0.338516 0.338516 -0.027563 2 B 0.182916 3.581991 -0.017544 -0.017544 -0.017544 0.417391 3 H 0.338516 -0.017544 0.419001 -0.021367 -0.021367 0.003404 4 H 0.338516 -0.017544 -0.021367 0.419001 -0.021367 -0.001441 5 H 0.338516 -0.017544 -0.021367 -0.021367 0.419001 -0.001441 6 H -0.027563 0.417391 0.003404 -0.001441 -0.001441 0.766661 7 H -0.027563 0.417391 -0.001441 -0.001441 0.003404 -0.020038 8 H -0.027563 0.417391 -0.001441 0.003404 -0.001441 -0.020038 7 8 1 N -0.027563 -0.027563 2 B 0.417391 0.417391 3 H -0.001441 -0.001441 4 H -0.001441 0.003404 5 H 0.003404 -0.001441 6 H -0.020038 -0.020038 7 H 0.766661 -0.020038 8 H -0.020038 0.766661 Mulliken charges: 1 1 N -0.591463 2 B 0.035552 3 H 0.302239 4 H 0.302239 5 H 0.302239 6 H -0.116935 7 H -0.116935 8 H -0.116935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315254 2 B -0.315254 Electronic spatial extent (au): = 117.9217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5649 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1055 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1773 YY= 0.1773 ZZ= -0.3545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3885 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1054 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2820 YYYY= -34.2820 ZZZZ= -106.6793 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4273 XXZZ= -23.5145 YYZZ= -23.5145 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044185072293D+01 E-N=-2.729716836563D+02 KE= 8.236822338121D+01 Symmetry A' KE= 7.822533328893D+01 Symmetry A" KE= 4.142890092280D+00 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SB1016|22 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||new borane opt||0,1|N,-0.3936269775,3.4762890828,-0.000112079 1|B,1.2741969887,3.4766835525,0.0001039902|H,-0.7594907838,4.426791043 4,-0.0001567268|H,-0.7590468862,3.0009107644,-0.8233945632|H,-0.759260 1877,3.0009060004,0.8230729454|H,1.5792771393,2.3061048069,0.000140126 6|H,1.5789931598,4.0620839958,-1.01366823|H,1.5787304789,4.0620781289, 1.0139585373||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.224689|RMSD=5 .365e-009|RMSF=2.461e-005|Dipole=-2.1893885,-0.0005178,-0.0002836|Quad rupole=-0.2635679,0.1317839,0.131784,-0.0000935,-0.0000512,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 18:05:05 2018.