Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5344. 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 15-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\em316\MO2ndCompLab\NH3BH3_6_21G_Opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H(Iso=1) -1.25238 -0.06442 1.17038 H(Iso=1) -1.2524 1.04579 -0.52939 H(Iso=1) -1.25241 -0.98137 -0.64097 H(Iso=1) 1.08528 0.05306 -0.96452 H(Iso=1) 1.08526 0.80878 0.52821 H(Iso=1) 1.08526 -0.86184 0.43632 B(Iso=11) -0.92477 0. 0. N(Iso=14) 0.73218 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2171 estimate D2E/DX2 ! ! R2 R(2,7) 1.2171 estimate D2E/DX2 ! ! R3 R(3,7) 1.2171 estimate D2E/DX2 ! ! R4 R(4,8) 1.0285 estimate D2E/DX2 ! ! R5 R(5,8) 1.0285 estimate D2E/DX2 ! ! R6 R(6,8) 1.0285 estimate D2E/DX2 ! ! R7 R(7,8) 1.6569 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.0356 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.0355 estimate D2E/DX2 ! ! A3 A(1,7,8) 105.6153 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.036 estimate D2E/DX2 ! ! A5 A(2,7,8) 105.6164 estimate D2E/DX2 ! ! A6 A(3,7,8) 105.6166 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.857 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.8572 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.0794 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.8575 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.0777 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.0781 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0021 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9977 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0024 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9975 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9973 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9983 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.252380 -0.064422 1.170382 2 1 0 -1.252402 1.045788 -0.529392 3 1 0 -1.252406 -0.981365 -0.640973 4 1 0 1.085279 0.053056 -0.964517 5 1 0 1.085257 0.808785 0.528214 6 1 0 1.085262 -0.861837 0.436320 7 5 0 -0.924771 0.000000 -0.000003 8 7 0 0.732178 -0.000001 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030220 0.000000 3 H 2.030219 2.030221 0.000000 4 H 3.168004 2.576742 2.576719 0.000000 5 H 2.576706 2.576693 3.168012 1.673132 0.000000 6 H 2.576682 3.168012 2.576730 1.673133 1.673147 7 B 1.217077 1.217073 1.217072 2.230114 2.230102 8 N 2.304869 2.304882 2.304884 1.028486 1.028499 6 7 8 6 H 0.000000 7 B 2.230106 0.000000 8 N 1.028498 1.656949 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.170379 -0.064476 1.252380 2 1 0 -0.529343 1.045812 1.252402 3 1 0 -0.641018 -0.981336 1.252406 4 1 0 -0.964515 0.053101 -1.085279 5 1 0 0.528251 0.808760 -1.085257 6 1 0 0.436280 -0.861858 -1.085262 7 5 0 -0.000003 0.000000 0.924771 8 7 0 -0.000003 -0.000001 -0.732178 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4522089 17.6047526 17.6047298 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.3494778500 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.55D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2241677370 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41719 -6.67532 -0.94448 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50238 -0.34756 -0.26451 -0.26451 Alpha virt. eigenvalues -- 0.02503 0.10175 0.10176 0.18912 0.21935 Alpha virt. eigenvalues -- 0.21935 0.24869 0.45744 0.45744 0.47736 Alpha virt. eigenvalues -- 0.65676 0.65677 0.66432 0.77805 0.79512 Alpha virt. eigenvalues -- 0.79512 0.88647 0.95219 0.95219 0.99863 Alpha virt. eigenvalues -- 1.18327 1.18328 1.43941 1.55269 1.55269 Alpha virt. eigenvalues -- 1.65997 1.76163 1.76163 1.99174 2.08876 Alpha virt. eigenvalues -- 2.15494 2.15496 2.26840 2.26840 2.29658 Alpha virt. eigenvalues -- 2.43716 2.43717 2.46132 2.68341 2.68670 Alpha virt. eigenvalues -- 2.68670 2.88872 2.88873 3.02256 3.14539 Alpha virt. eigenvalues -- 3.20516 3.20517 3.38122 3.38124 3.64475 Alpha virt. eigenvalues -- 4.10710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.767032 -0.019911 -0.019911 0.003376 -0.001477 -0.001478 2 H -0.019911 0.767025 -0.019910 -0.001477 -0.001477 0.003376 3 H -0.019911 -0.019910 0.767024 -0.001477 0.003375 -0.001477 4 H 0.003376 -0.001477 -0.001477 0.417006 -0.020600 -0.020600 5 H -0.001477 -0.001477 0.003375 -0.020600 0.417006 -0.020599 6 H -0.001478 0.003376 -0.001477 -0.020600 -0.020599 0.417005 7 B 0.416489 0.416491 0.416491 -0.018593 -0.018594 -0.018594 8 N -0.027277 -0.027276 -0.027275 0.336880 0.336879 0.336879 7 8 1 H 0.416489 -0.027277 2 H 0.416491 -0.027276 3 H 0.416491 -0.027275 4 H -0.018593 0.336880 5 H -0.018594 0.336879 6 H -0.018594 0.336879 7 B 3.593548 0.188059 8 N 0.188059 6.473776 Mulliken charges: 1 1 H -0.116844 2 H -0.116840 3 H -0.116839 4 H 0.305487 5 H 0.305488 6 H 0.305488 7 B 0.024704 8 N -0.590644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.325819 8 N 0.325819 Electronic spatial extent (au): = 118.0845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -5.6022 Tot= 5.6022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5582 YY= -15.5581 ZZ= -16.3315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2578 YY= 0.2578 ZZ= -0.5156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6551 YYY= -0.2756 ZZZ= -18.2904 XYY= 1.6551 XXY= 0.2756 XXZ= -8.2098 XZZ= -0.0001 YZZ= 0.0000 YYZ= -8.2098 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5451 YYYY= -34.5450 ZZZZ= -107.2574 XXXY= 0.0000 XXXZ= 0.8348 YYYX= 0.0000 YYYZ= 0.1390 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -11.5150 XXZZ= -23.5585 YYZZ= -23.5585 XXYZ= -0.1390 YYXZ= -0.8349 ZZXY= 0.0000 N-N= 4.034947784996D+01 E-N=-2.727375827173D+02 KE= 8.230221304674D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002230501 0.000129462 -0.002348189 2 1 0.002230851 -0.002096860 0.001060889 3 1 0.002230762 0.001967511 0.001285039 4 1 -0.000925089 -0.000495778 0.009009001 5 1 -0.000927248 -0.007563407 -0.004938452 6 1 -0.000926819 0.008058615 -0.004079518 7 5 -0.007515999 -0.000000117 0.000002684 8 7 0.003603041 0.000000572 0.000008546 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009001 RMS 0.003808628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008802248 RMS 0.003307742 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 0.05603 0.05603 0.06422 0.06422 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20240 0.23460 0.23460 0.23460 Eigenvalues --- 0.43009 0.43009 0.43011 RFO step: Lambda=-9.49919685D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01106492 RMS(Int)= 0.00015084 Iteration 2 RMS(Cart)= 0.00015106 RMS(Int)= 0.00006467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29994 -0.00287 0.00000 -0.01216 -0.01216 2.28778 R2 2.29993 -0.00286 0.00000 -0.01216 -0.01216 2.28778 R3 2.29993 -0.00286 0.00000 -0.01216 -0.01216 2.28778 R4 1.94356 -0.00879 0.00000 -0.02040 -0.02040 1.92316 R5 1.94358 -0.00880 0.00000 -0.02042 -0.02042 1.92316 R6 1.94358 -0.00880 0.00000 -0.02042 -0.02042 1.92316 R7 3.13118 0.00082 0.00000 0.00405 0.00405 3.13523 A1 1.97284 0.00172 0.00000 0.01068 0.01056 1.98340 A2 1.97284 0.00172 0.00000 0.01068 0.01056 1.98340 A3 1.84333 -0.00203 0.00000 -0.01262 -0.01272 1.83061 A4 1.97285 0.00172 0.00000 0.01067 0.01055 1.98340 A5 1.84335 -0.00203 0.00000 -0.01264 -0.01274 1.83062 A6 1.84336 -0.00203 0.00000 -0.01264 -0.01274 1.83062 A7 1.89991 -0.00217 0.00000 -0.01345 -0.01354 1.88638 A8 1.89992 -0.00217 0.00000 -0.01346 -0.01354 1.88637 A9 1.92125 0.00212 0.00000 0.01316 0.01307 1.93432 A10 1.89992 -0.00217 0.00000 -0.01347 -0.01355 1.88637 A11 1.92122 0.00212 0.00000 0.01317 0.01308 1.93430 A12 1.92123 0.00212 0.00000 0.01317 0.01308 1.93431 D1 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D2 -1.04723 0.00000 0.00000 0.00004 0.00004 -1.04719 D3 1.04716 0.00000 0.00000 0.00004 0.00004 1.04720 D4 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D5 1.04715 0.00000 0.00000 0.00005 0.00005 1.04720 D6 3.14154 0.00000 0.00000 0.00004 0.00004 3.14159 D7 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D8 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D9 -1.04723 0.00000 0.00000 0.00004 0.00004 -1.04720 Item Value Threshold Converged? Maximum Force 0.008802 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.027905 0.001800 NO RMS Displacement 0.011081 0.001200 NO Predicted change in Energy=-4.766574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246370 -0.064285 1.168243 2 1 0 -1.246378 1.043867 -0.528441 3 1 0 -1.246383 -0.979581 -0.639786 4 1 0 1.085597 0.052266 -0.949751 5 1 0 1.085581 0.796378 0.520144 6 1 0 1.085588 -0.848641 0.429617 7 5 0 -0.935355 0.000000 0.000002 8 7 0 0.723738 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026509 0.000000 3 H 2.026508 2.026510 0.000000 4 H 3.152388 2.568829 2.568836 0.000000 5 H 2.568808 2.568816 3.152384 1.647511 0.000000 6 H 2.568816 3.152385 2.568824 1.647510 1.647509 7 B 1.210640 1.210639 1.210639 2.233609 2.233596 8 N 2.291343 2.291346 2.291349 1.017693 1.017693 6 7 8 6 H 0.000000 7 B 2.233601 0.000000 8 N 1.017693 1.659093 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241207 -0.238592 -1.145421 2 1 0 1.241212 1.111259 0.366082 3 1 0 1.241217 -0.872667 0.779335 4 1 0 -1.090764 0.193973 0.931200 5 1 0 -1.090746 0.709458 -0.633590 6 1 0 -1.090753 -0.903430 -0.297619 7 5 0 0.930190 0.000000 0.000001 8 7 0 -0.728903 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5160634 17.6395571 17.6395568 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.5297450907 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\em316\MO2ndCompLab\NH3BH3_6_21G_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.705110 0.053105 -0.705109 0.053105 Ang= 90.32 deg. 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 canonical form, NReq=2589627. 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) = -83.2246652143 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000329717 0.000009582 -0.000174284 2 1 0.000329429 -0.000155794 0.000078938 3 1 0.000329784 0.000146182 0.000095119 4 1 0.000608094 0.000021421 -0.000386887 5 1 0.000608716 0.000324185 0.000211292 6 1 0.000608470 -0.000345717 0.000174722 7 5 -0.002602304 0.000000136 0.000000143 8 7 -0.000211906 0.000000005 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602304 RMS 0.000605349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001613374 RMS 0.000442741 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.97D-04 DEPred=-4.77D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 5.0454D-01 1.7985D-01 Trust test= 1.04D+00 RLast= 6.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05464 0.05464 0.06551 0.06552 Eigenvalues --- 0.14074 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20089 0.23342 0.23460 0.23460 Eigenvalues --- 0.43009 0.43011 0.47765 RFO step: Lambda=-2.70192509D-05 EMin= 2.30000013D-03 Quartic linear search produced a step of 0.03917. Iteration 1 RMS(Cart)= 0.00250583 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28778 -0.00025 -0.00048 -0.00097 -0.00145 2.28633 R2 2.28778 -0.00025 -0.00048 -0.00097 -0.00145 2.28633 R3 2.28778 -0.00025 -0.00048 -0.00097 -0.00145 2.28633 R4 1.92316 0.00058 -0.00080 0.00163 0.00083 1.92400 R5 1.92316 0.00058 -0.00080 0.00163 0.00083 1.92399 R6 1.92316 0.00058 -0.00080 0.00163 0.00083 1.92400 R7 3.13523 0.00161 0.00016 0.00823 0.00839 3.14362 A1 1.98340 0.00031 0.00041 0.00186 0.00226 1.98566 A2 1.98340 0.00031 0.00041 0.00186 0.00226 1.98566 A3 1.83061 -0.00038 -0.00050 -0.00228 -0.00279 1.82782 A4 1.98340 0.00031 0.00041 0.00185 0.00226 1.98566 A5 1.83062 -0.00038 -0.00050 -0.00228 -0.00279 1.82783 A6 1.83062 -0.00038 -0.00050 -0.00229 -0.00279 1.82783 A7 1.88638 -0.00041 -0.00053 -0.00252 -0.00305 1.88332 A8 1.88637 -0.00041 -0.00053 -0.00251 -0.00305 1.88332 A9 1.93432 0.00039 0.00051 0.00239 0.00290 1.93721 A10 1.88637 -0.00041 -0.00053 -0.00251 -0.00305 1.88332 A11 1.93430 0.00040 0.00051 0.00240 0.00291 1.93721 A12 1.93431 0.00039 0.00051 0.00240 0.00290 1.93721 D1 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D2 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D3 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D4 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D5 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D6 3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14157 D7 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D8 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D9 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.008715 0.001800 NO RMS Displacement 0.002503 0.001200 NO Predicted change in Energy=-1.433789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247523 -0.064300 1.168364 2 1 0 -1.247530 1.043979 -0.528488 3 1 0 -1.247529 -0.979678 -0.639861 4 1 0 1.088337 0.052220 -0.949110 5 1 0 1.088330 0.795847 0.519782 6 1 0 1.088333 -0.848065 0.429337 7 5 0 -0.939967 0.000000 0.000003 8 7 0 0.723566 0.000000 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026719 0.000000 3 H 2.026719 2.026719 0.000000 4 H 3.154919 2.572311 2.572298 0.000000 5 H 2.572298 2.572291 3.154917 1.646399 0.000000 6 H 2.572289 3.154919 2.572306 1.646399 1.646399 7 B 1.209872 1.209872 1.209872 2.239991 2.239984 8 N 2.292247 2.292251 2.292250 1.018135 1.018134 6 7 8 6 H 0.000000 7 B 2.239987 0.000000 8 N 1.018134 1.663533 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241276 0.835973 -0.818748 2 1 0 1.241283 0.291070 1.133346 3 1 0 1.241281 -1.127042 -0.314600 4 1 0 -1.094585 -0.679109 0.665096 5 1 0 -1.094576 0.915546 0.255579 6 1 0 -1.094580 -0.236433 -0.920675 7 5 0 0.933719 -0.000001 0.000000 8 7 0 -0.729814 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5463444 17.5690780 17.5690776 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4858257478 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.37D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\em316\MO2ndCompLab\NH3BH3_6_21G_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.877300 -0.479943 0.000000 0.000000 Ang= -57.36 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246848168 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000111373 -0.000002279 0.000040983 2 1 0.000111544 0.000036849 -0.000018848 3 1 0.000111337 -0.000034499 -0.000022678 4 1 0.000181657 0.000013406 -0.000243814 5 1 0.000182213 0.000204758 0.000134011 6 1 0.000182006 -0.000218319 0.000110557 7 5 -0.001087609 -0.000000249 0.000000452 8 7 0.000207479 0.000000334 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087609 RMS 0.000253887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753356 RMS 0.000188497 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-05 DEPred=-1.43D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.0454D-01 3.9189D-02 Trust test= 1.37D+00 RLast= 1.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05433 0.05433 0.06580 0.06580 Eigenvalues --- 0.09864 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16332 0.18457 0.23460 0.23460 0.23966 Eigenvalues --- 0.43009 0.43011 0.46039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.65103872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59501 -0.59501 Iteration 1 RMS(Cart)= 0.00154029 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28633 0.00001 -0.00086 0.00065 -0.00021 2.28611 R2 2.28633 0.00001 -0.00086 0.00065 -0.00021 2.28611 R3 2.28633 0.00001 -0.00086 0.00065 -0.00021 2.28611 R4 1.92400 0.00029 0.00050 0.00025 0.00075 1.92475 R5 1.92399 0.00029 0.00050 0.00026 0.00075 1.92475 R6 1.92400 0.00029 0.00050 0.00026 0.00075 1.92475 R7 3.14362 0.00075 0.00499 0.00138 0.00637 3.15000 A1 1.98566 0.00013 0.00134 0.00026 0.00160 1.98726 A2 1.98566 0.00013 0.00135 0.00026 0.00160 1.98726 A3 1.82782 -0.00016 -0.00166 -0.00032 -0.00198 1.82584 A4 1.98566 0.00013 0.00134 0.00026 0.00159 1.98726 A5 1.82783 -0.00016 -0.00166 -0.00032 -0.00199 1.82584 A6 1.82783 -0.00016 -0.00166 -0.00032 -0.00199 1.82584 A7 1.88332 -0.00008 -0.00182 0.00064 -0.00117 1.88215 A8 1.88332 -0.00008 -0.00182 0.00064 -0.00118 1.88215 A9 1.93721 0.00007 0.00172 -0.00061 0.00111 1.93833 A10 1.88332 -0.00008 -0.00181 0.00064 -0.00118 1.88215 A11 1.93721 0.00008 0.00173 -0.00061 0.00112 1.93832 A12 1.93721 0.00007 0.00173 -0.00061 0.00111 1.93832 D1 3.14158 0.00000 -0.00001 0.00003 0.00001 3.14159 D2 -1.04721 0.00000 -0.00001 0.00003 0.00002 -1.04720 D3 1.04718 0.00000 -0.00001 0.00003 0.00002 1.04720 D4 -1.04721 0.00000 -0.00001 0.00003 0.00002 -1.04720 D5 1.04718 0.00000 -0.00001 0.00003 0.00002 1.04720 D6 3.14157 0.00000 -0.00001 0.00003 0.00002 3.14159 D7 1.04718 0.00000 -0.00001 0.00002 0.00001 1.04719 D8 3.14158 0.00000 -0.00001 0.00003 0.00001 3.14159 D9 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.005706 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-3.796944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248191 -0.064321 1.168862 2 1 0 -1.248194 1.044421 -0.528721 3 1 0 -1.248196 -0.980099 -0.640129 4 1 0 1.089888 0.052226 -0.949074 5 1 0 1.089888 0.795813 0.519770 6 1 0 1.089888 -0.848036 0.429313 7 5 0 -0.942986 0.000000 0.000004 8 7 0 0.723920 0.000001 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027584 0.000000 3 H 2.027584 2.027583 0.000000 4 H 3.156874 2.574447 2.574448 0.000000 5 H 2.574444 2.574445 3.156876 1.646337 0.000000 6 H 2.574444 3.156874 2.574448 1.646337 1.646336 7 B 1.209759 1.209759 1.209759 2.244116 2.244115 8 N 2.293380 2.293381 2.293383 1.018532 1.018532 6 7 8 6 H 0.000000 7 B 2.244114 0.000000 8 N 1.018532 1.666906 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241392 1.169153 -0.058711 2 1 0 1.241393 -0.533731 1.041872 3 1 0 1.241396 -0.635423 -0.983159 4 1 0 -1.096690 -0.949317 0.047670 5 1 0 -1.096688 0.515944 0.798296 6 1 0 -1.096688 0.433374 -0.845968 7 5 0 0.936186 0.000000 0.000000 8 7 0 -0.730720 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5107520 17.5169993 17.5169960 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4490979268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\em316\MO2ndCompLab\NH3BH3_6_21G_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935047 -0.354523 0.000000 0.000000 Ang= -41.53 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888933 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005449 -0.000000736 0.000014792 2 1 0.000005007 0.000013425 -0.000006623 3 1 0.000005197 -0.000012492 -0.000007919 4 1 -0.000061497 0.000000137 -0.000002275 5 1 -0.000061341 0.000001823 0.000001042 6 1 -0.000061051 -0.000001880 0.000000702 7 5 -0.000147073 0.000000010 -0.000000043 8 7 0.000315309 -0.000000287 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315309 RMS 0.000074465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131420 RMS 0.000036533 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= -4.08D-06 DEPred=-3.80D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-03 DXNew= 5.0454D-01 2.5063D-02 Trust test= 1.07D+00 RLast= 8.35D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05421 0.05421 0.06600 0.06600 Eigenvalues --- 0.09259 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16677 0.17712 0.23460 0.23460 0.23517 Eigenvalues --- 0.43009 0.43011 0.45920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.21367510D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34223 -0.51930 0.17707 Iteration 1 RMS(Cart)= 0.00017884 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28611 0.00001 0.00018 -0.00016 0.00003 2.28614 R2 2.28611 0.00001 0.00018 -0.00015 0.00003 2.28614 R3 2.28611 0.00001 0.00018 -0.00016 0.00003 2.28614 R4 1.92475 -0.00002 0.00011 -0.00016 -0.00005 1.92470 R5 1.92475 -0.00002 0.00011 -0.00016 -0.00005 1.92470 R6 1.92475 -0.00002 0.00011 -0.00016 -0.00005 1.92470 R7 3.15000 0.00013 0.00070 0.00048 0.00118 3.15117 A1 1.98726 0.00001 0.00015 0.00002 0.00017 1.98743 A2 1.98726 0.00001 0.00015 0.00002 0.00017 1.98743 A3 1.82584 -0.00001 -0.00018 -0.00003 -0.00021 1.82563 A4 1.98726 0.00001 0.00015 0.00002 0.00017 1.98743 A5 1.82584 -0.00001 -0.00019 -0.00002 -0.00021 1.82563 A6 1.82584 -0.00001 -0.00018 -0.00003 -0.00021 1.82563 A7 1.88215 0.00006 0.00014 0.00023 0.00036 1.88251 A8 1.88215 0.00006 0.00014 0.00023 0.00036 1.88251 A9 1.93833 -0.00005 -0.00013 -0.00022 -0.00035 1.93798 A10 1.88215 0.00006 0.00014 0.00023 0.00037 1.88251 A11 1.93832 -0.00005 -0.00013 -0.00022 -0.00035 1.93798 A12 1.93832 -0.00005 -0.00013 -0.00021 -0.00034 1.93798 D1 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14158 D2 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04718 D3 1.04720 0.00000 0.00001 0.00001 0.00002 1.04721 D4 -1.04720 0.00000 0.00001 0.00001 0.00001 -1.04718 D5 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D6 3.14159 0.00000 0.00001 0.00001 0.00001 -3.14158 D7 1.04719 0.00000 0.00001 0.00001 0.00002 1.04721 D8 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D9 -1.04720 0.00000 0.00001 0.00001 0.00002 -1.04718 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.115346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6669 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.8615 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8615 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6129 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8613 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6129 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6131 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8392 -DE/DX = 0.0001 ! ! A8 A(4,8,6) 107.8391 -DE/DX = 0.0001 ! ! A9 A(4,8,7) 111.0579 -DE/DX = -0.0001 ! ! A10 A(5,8,6) 107.839 -DE/DX = 0.0001 ! ! A11 A(5,8,7) 111.0578 -DE/DX = -0.0001 ! ! A12 A(6,8,7) 111.0577 -DE/DX = -0.0001 ! ! D1 D(1,7,8,4) -180.0001 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0001 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248191 -0.064321 1.168862 2 1 0 -1.248194 1.044421 -0.528721 3 1 0 -1.248196 -0.980099 -0.640129 4 1 0 1.089888 0.052226 -0.949074 5 1 0 1.089888 0.795813 0.519770 6 1 0 1.089888 -0.848036 0.429313 7 5 0 -0.942986 0.000000 0.000004 8 7 0 0.723920 0.000001 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027584 0.000000 3 H 2.027584 2.027583 0.000000 4 H 3.156874 2.574447 2.574448 0.000000 5 H 2.574444 2.574445 3.156876 1.646337 0.000000 6 H 2.574444 3.156874 2.574448 1.646337 1.646336 7 B 1.209759 1.209759 1.209759 2.244116 2.244115 8 N 2.293380 2.293381 2.293383 1.018532 1.018532 6 7 8 6 H 0.000000 7 B 2.244114 0.000000 8 N 1.018532 1.666906 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241392 1.169153 -0.058711 2 1 0 1.241393 -0.533731 1.041872 3 1 0 1.241396 -0.635423 -0.983159 4 1 0 -1.096690 -0.949317 0.047670 5 1 0 -1.096688 0.515944 0.798296 6 1 0 -1.096688 0.433374 -0.845968 7 5 0 0.936186 0.000000 0.000000 8 7 0 -0.730720 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5107520 17.5169993 17.5169960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41348 -6.67446 -0.94756 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50399 -0.34689 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02812 0.10577 0.10577 0.18599 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24979 0.45501 0.45501 0.47863 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78905 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88729 0.95663 0.95663 0.99979 Alpha virt. eigenvalues -- 1.18495 1.18495 1.44182 1.54922 1.54922 Alpha virt. eigenvalues -- 1.66135 1.76120 1.76120 2.00534 2.08665 Alpha virt. eigenvalues -- 2.18116 2.18116 2.27024 2.27024 2.29468 Alpha virt. eigenvalues -- 2.44327 2.44327 2.44852 2.69213 2.69213 Alpha virt. eigenvalues -- 2.72531 2.90651 2.90651 3.04087 3.16334 Alpha virt. eigenvalues -- 3.21916 3.21916 3.40224 3.40224 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766717 -0.020026 -0.020026 0.003413 -0.001448 -0.001448 2 H -0.020026 0.766717 -0.020026 -0.001448 -0.001448 0.003413 3 H -0.020026 -0.020026 0.766717 -0.001448 0.003413 -0.001448 4 H 0.003413 -0.001448 -0.001448 0.419084 -0.021379 -0.021379 5 H -0.001448 -0.001448 0.003413 -0.021379 0.419084 -0.021379 6 H -0.001448 0.003413 -0.001448 -0.021379 -0.021379 0.419084 7 B 0.417379 0.417379 0.417379 -0.017580 -0.017580 -0.017580 8 N -0.027582 -0.027582 -0.027582 0.338505 0.338505 0.338505 7 8 1 H 0.417379 -0.027582 2 H 0.417379 -0.027582 3 H 0.417379 -0.027582 4 H -0.017580 0.338505 5 H -0.017580 0.338505 6 H -0.017580 0.338505 7 B 3.582074 0.183173 8 N 0.183173 6.475172 Mulliken charges: 1 1 H -0.116979 2 H -0.116979 3 H -0.116979 4 H 0.302232 5 H 0.302232 6 H 0.302232 7 B 0.035355 8 N -0.591115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315582 8 N 0.315582 Electronic spatial extent (au): = 117.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5677 Y= 0.0000 Z= 0.0000 Tot= 5.5677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1051 YY= -15.5749 ZZ= -15.5749 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3535 YY= 0.1767 ZZ= 0.1767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3932 YYY= -1.5729 ZZZ= -0.2386 XYY= -8.1051 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1051 YZZ= 1.5729 YYZ= 0.2386 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6221 YYYY= -34.2854 ZZZZ= -34.2853 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7741 YYYZ= 0.0000 ZZZX= 0.1174 ZZZY= 0.0000 XXYY= -23.5061 XXZZ= -23.5061 YYZZ= -11.4284 XXYZ= 0.0000 YYXZ= -0.1174 ZZXY= -0.7741 N-N= 4.044909792680D+01 E-N=-2.729858111350D+02 KE= 8.236847205858D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EM316|15- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|H,-1.2481913343,-0.0643213307,1.16886 23473|H,-1.2481941943,1.0444205402,-0.5287212747|H,-1.2481958388,-0.98 00992559,-0.6401285296|H,1.0898884142,0.0522262716,-0.9490744482|H,1.0 898876273,0.7958128316,0.5197704959|H,1.0898884219,-0.8480364564,0.429 3126648|B,-0.9429859588,-0.0000002491,0.0000043438|N,0.7239199428,0.00 00010247,0.0000023313||Version=EM64W-G09RevD.01|State=1-A|HF=-83.22468 89|RMSD=1.914e-009|RMSF=7.446e-005|Dipole=2.1904887,0.0000006,-0.00000 11|Quadrupole=-0.2628099,0.1314027,0.1314072,-0.0000003,-0.0000005,0.0 000017|PG=C01 [X(B1H6N1)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:07:54 2018.