Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4976. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- As sociation Energies\nh3bh3Freq_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=conver=9 int=u ltrafine ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ----------- nh3bh3freq2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10897 -1.16606 -1.24158 H -0.95535 0.6774 -1.24158 H 1.06432 0.48866 -1.24158 H 0.08734 0.94675 1.09599 H -0.86358 -0.39774 1.09599 H 0.77624 -0.54901 1.09599 B 0. 0. -0.93607 N 0. 0. 0.73102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 estimate D2E/DX2 ! ! R2 R(2,7) 1.2103 estimate D2E/DX2 ! ! R3 R(3,7) 1.2103 estimate D2E/DX2 ! ! R4 R(4,8) 1.0184 estimate D2E/DX2 ! ! R5 R(5,8) 1.0184 estimate D2E/DX2 ! ! R6 R(6,8) 1.0184 estimate D2E/DX2 ! ! R7 R(7,8) 1.6671 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8555 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8556 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.6203 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8556 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.6203 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.6203 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8998 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8998 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0003 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8998 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0003 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0003 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9318 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9318 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0682 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9318 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0682 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9318 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0682 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9318 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9318 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 -0.108970 -1.166059 -1.241576 2 1 0 -0.955352 0.677400 -1.241576 3 1 0 1.064322 0.488659 -1.241576 4 1 0 0.087338 0.946748 1.095990 5 1 0 -0.863577 -0.397737 1.095990 6 1 0 0.776239 -0.549011 1.095990 7 5 0 0.000000 0.000000 -0.936074 8 7 0 0.000000 0.000000 0.731019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028473 0.000000 3 H 2.028474 2.028474 0.000000 4 H 3.157009 2.573707 2.574599 0.000000 5 H 2.573707 2.574598 3.157009 1.646778 0.000000 6 H 2.574599 3.157009 2.573707 1.646779 1.646779 7 B 1.210330 1.210330 1.210331 2.243489 2.243489 8 N 2.294057 2.294057 2.294058 1.018412 1.018412 6 7 8 6 H 0.000000 7 B 2.243489 0.000000 8 N 1.018412 1.667093 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.166059 -0.108970 -1.241576 2 1 0 -0.677400 -0.955352 -1.241576 3 1 0 -0.488659 1.064322 -1.241576 4 1 0 -0.946748 0.087338 1.095990 5 1 0 0.397737 -0.863577 1.095990 6 1 0 0.549011 0.776239 1.095990 7 5 0 0.000000 0.000000 -0.936074 8 7 0 0.000000 0.000000 0.731019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4562344 17.5150580 17.5150580 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 40.4451137681 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= 8.40D-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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246885671 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41346 -6.67466 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45512 0.45512 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88751 0.95639 0.95639 0.99938 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66112 1.76057 1.76057 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18090 2.18090 2.27053 2.27053 2.29471 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44818 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72392 2.90691 2.90691 3.03973 3.16389 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020020 -0.020020 0.003408 -0.001450 -0.001440 2 H -0.020020 0.766817 -0.020020 -0.001450 -0.001440 0.003408 3 H -0.020020 -0.020020 0.766817 -0.001440 0.003408 -0.001450 4 H 0.003408 -0.001450 -0.001440 0.418823 -0.021342 -0.021342 5 H -0.001450 -0.001440 0.003408 -0.021342 0.418823 -0.021342 6 H -0.001440 0.003408 -0.001450 -0.021342 -0.021342 0.418823 7 B 0.417310 0.417310 0.417310 -0.017583 -0.017583 -0.017583 8 N -0.027581 -0.027581 -0.027581 0.338571 0.338571 0.338571 7 8 1 H 0.417310 -0.027581 2 H 0.417310 -0.027581 3 H 0.417310 -0.027581 4 H -0.017583 0.338571 5 H -0.017583 0.338571 6 H -0.017583 0.338571 7 B 3.582420 0.183192 8 N 0.183192 6.475042 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 B 0.035209 8 N -0.591201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315863 8 N 0.315863 Electronic spatial extent (au): = 117.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5665 Tot= 5.5665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1157 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5324 YYY= -0.4358 ZZZ= 18.3890 XYY= 1.5324 XXY= 0.4358 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6673 XXXY= 0.0000 XXXZ= -0.7542 YYYX= 0.0000 YYYZ= -0.2119 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5154 YYZZ= -23.5154 XXYZ= 0.2119 YYXZ= 0.7542 ZZXY= 0.0000 N-N= 4.044511376807D+01 E-N=-2.729762409812D+02 KE= 8.236711259213D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023253 0.000219402 0.000080278 2 1 0.000178374 -0.000129828 0.000080273 3 1 -0.000201627 -0.000089565 0.000080273 4 1 0.000004973 0.000018294 0.000056257 5 1 -0.000018332 -0.000004839 0.000056261 6 1 0.000013360 -0.000013456 0.000056264 7 5 0.000000001 -0.000000004 -0.000336690 8 7 -0.000000002 -0.000000003 -0.000072915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336690 RMS 0.000110794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233733 RMS 0.000083028 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05432 0.05432 0.06598 0.06598 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19682 0.23926 0.23926 0.23926 Eigenvalues --- 0.44592 0.44592 0.44592 RFO step: Lambda=-8.54481227D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050832 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.75D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 -0.00023 0.00000 -0.00098 -0.00098 2.28622 R2 2.28719 -0.00023 0.00000 -0.00098 -0.00098 2.28622 R3 2.28719 -0.00023 0.00000 -0.00098 -0.00098 2.28622 R4 1.92452 0.00004 0.00000 0.00008 0.00008 1.92460 R5 1.92452 0.00004 0.00000 0.00008 0.00008 1.92460 R6 1.92452 0.00004 0.00000 0.00008 0.00008 1.92460 R7 3.15035 0.00010 0.00000 0.00049 0.00049 3.15084 A1 1.98715 0.00002 0.00000 0.00015 0.00015 1.98731 A2 1.98715 0.00002 0.00000 0.00015 0.00015 1.98731 A3 1.82597 -0.00003 0.00000 -0.00019 -0.00019 1.82578 A4 1.98715 0.00002 0.00000 0.00015 0.00015 1.98731 A5 1.82597 -0.00003 0.00000 -0.00019 -0.00019 1.82578 A6 1.82597 -0.00003 0.00000 -0.00019 -0.00019 1.82578 A7 1.88321 -0.00004 0.00000 -0.00028 -0.00028 1.88293 A8 1.88321 -0.00004 0.00000 -0.00028 -0.00028 1.88293 A9 1.93732 0.00004 0.00000 0.00026 0.00026 1.93758 A10 1.88321 -0.00004 0.00000 -0.00028 -0.00028 1.88293 A11 1.93732 0.00004 0.00000 0.00026 0.00026 1.93758 A12 1.93732 0.00004 0.00000 0.00026 0.00026 1.93758 D1 -3.14040 0.00000 0.00000 -0.00086 -0.00086 -3.14126 D2 -1.04601 0.00000 0.00000 -0.00086 -0.00086 -1.04687 D3 1.04839 0.00000 0.00000 -0.00086 -0.00086 1.04753 D4 -1.04601 0.00000 0.00000 -0.00086 -0.00086 -1.04687 D5 1.04839 0.00000 0.00000 -0.00086 -0.00086 1.04753 D6 -3.14040 0.00000 0.00000 -0.00086 -0.00086 -3.14126 D7 1.04839 0.00000 0.00000 -0.00086 -0.00086 1.04753 D8 -3.14040 0.00000 0.00000 -0.00086 -0.00086 -3.14126 D9 -1.04601 0.00000 0.00000 -0.00086 -0.00086 -1.04687 Item Value Threshold Converged? Maximum Force 0.000234 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.001101 0.000060 NO RMS Displacement 0.000508 0.000040 NO Predicted change in Energy=-4.272406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108530 -1.165656 -1.241582 2 1 0 -0.955223 0.676818 -1.241582 3 1 0 1.063753 0.488839 -1.241582 4 1 0 0.087825 0.946649 1.096151 5 1 0 -0.863735 -0.397266 1.096151 6 1 0 0.775910 -0.549383 1.096151 7 5 0 0.000000 0.000000 -0.936435 8 7 0 0.000000 0.000000 0.730916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027708 0.000000 3 H 2.027708 2.027708 0.000000 4 H 3.156800 2.574054 2.574300 0.000000 5 H 2.574054 2.574300 3.156800 1.646686 0.000000 6 H 2.574300 3.156800 2.574054 1.646686 1.646686 7 B 1.209813 1.209813 1.209813 2.243939 2.243939 8 N 2.293749 2.293749 2.293749 1.018457 1.018457 6 7 8 6 H 0.000000 7 B 2.243939 0.000000 8 N 1.018457 1.667351 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.165656 -0.108530 -1.241468 2 1 0 -0.676818 -0.955223 -1.241468 3 1 0 -0.488839 1.063753 -1.241468 4 1 0 -0.946649 0.087825 1.096265 5 1 0 0.397266 -0.863735 1.096265 6 1 0 0.549383 0.775910 1.096265 7 5 0 0.000000 0.000000 -0.936321 8 7 0 0.000000 0.000000 0.731030 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4929393 17.5122902 17.5122902 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 40.4460347789 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Freq_2.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890544 A.U. after 7 cycles NFock= 7 Conv=0.65D-09 -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 1 0.000001706 0.000010477 0.000014325 2 1 0.000008212 -0.000006706 0.000014320 3 1 -0.000009919 -0.000003763 0.000014320 4 1 0.000000906 0.000001112 0.000019476 5 1 -0.000001418 0.000000229 0.000019480 6 1 0.000000514 -0.000001342 0.000019482 7 5 0.000000001 -0.000000004 -0.000107140 8 7 -0.000000002 -0.000000003 0.000005737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107140 RMS 0.000023813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064175 RMS 0.000016634 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.87D-07 DEPred=-4.27D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.23D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.05429 0.05429 0.06600 0.06600 Eigenvalues --- 0.13723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.18412 0.23926 0.23926 0.25932 Eigenvalues --- 0.44474 0.44592 0.44592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.00852051D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16217 -0.16217 Iteration 1 RMS(Cart)= 0.00017573 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.59D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28622 -0.00001 -0.00016 0.00005 -0.00011 2.28611 R2 2.28622 -0.00001 -0.00016 0.00005 -0.00011 2.28611 R3 2.28622 -0.00001 -0.00016 0.00005 -0.00011 2.28611 R4 1.92460 0.00001 0.00001 0.00001 0.00002 1.92463 R5 1.92460 0.00001 0.00001 0.00001 0.00002 1.92463 R6 1.92460 0.00001 0.00001 0.00001 0.00002 1.92463 R7 3.15084 0.00006 0.00008 0.00032 0.00040 3.15124 A1 1.98731 0.00001 0.00002 0.00007 0.00010 1.98740 A2 1.98731 0.00001 0.00002 0.00007 0.00010 1.98740 A3 1.82578 -0.00002 -0.00003 -0.00009 -0.00012 1.82566 A4 1.98731 0.00001 0.00002 0.00007 0.00010 1.98740 A5 1.82578 -0.00002 -0.00003 -0.00009 -0.00012 1.82566 A6 1.82578 -0.00002 -0.00003 -0.00009 -0.00012 1.82566 A7 1.88293 -0.00002 -0.00004 -0.00009 -0.00014 1.88280 A8 1.88293 -0.00002 -0.00004 -0.00009 -0.00014 1.88280 A9 1.93758 0.00002 0.00004 0.00009 0.00013 1.93771 A10 1.88293 -0.00002 -0.00004 -0.00009 -0.00014 1.88280 A11 1.93758 0.00002 0.00004 0.00009 0.00013 1.93771 A12 1.93758 0.00002 0.00004 0.00009 0.00013 1.93771 D1 -3.14126 0.00000 -0.00014 -0.00015 -0.00029 -3.14155 D2 -1.04687 0.00000 -0.00014 -0.00015 -0.00029 -1.04716 D3 1.04753 0.00000 -0.00014 -0.00015 -0.00029 1.04724 D4 -1.04687 0.00000 -0.00014 -0.00015 -0.00029 -1.04716 D5 1.04753 0.00000 -0.00014 -0.00015 -0.00029 1.04724 D6 -3.14126 0.00000 -0.00014 -0.00015 -0.00029 -3.14155 D7 1.04753 0.00000 -0.00014 -0.00015 -0.00029 1.04724 D8 -3.14126 0.00000 -0.00014 -0.00015 -0.00029 -3.14155 D9 -1.04687 0.00000 -0.00014 -0.00015 -0.00029 -1.04716 Item Value Threshold Converged? Maximum Force 0.000064 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.000400 0.000060 NO RMS Displacement 0.000176 0.000040 NO Predicted change in Energy=-2.719404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108395 -1.165651 -1.241638 2 1 0 -0.955286 0.676698 -1.241638 3 1 0 1.063680 0.488953 -1.241638 4 1 0 0.087986 0.946599 1.096277 5 1 0 -0.863772 -0.397102 1.096277 6 1 0 0.775786 -0.549498 1.096277 7 5 0 0.000000 0.000000 -0.936646 8 7 0 0.000000 0.000000 0.730915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027677 0.000000 3 H 2.027677 2.027677 0.000000 4 H 3.156899 2.574317 2.574347 0.000000 5 H 2.574317 2.574347 3.156899 1.646625 0.000000 6 H 2.574347 3.156899 2.574317 1.646625 1.646625 7 B 1.209757 1.209757 1.209757 2.244230 2.244230 8 N 2.293787 2.293787 2.293787 1.018470 1.018470 6 7 8 6 H 0.000000 7 B 2.244230 0.000000 8 N 1.018470 1.667562 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.165651 -0.108395 -1.241476 2 1 0 -0.676698 -0.955286 -1.241476 3 1 0 -0.488953 1.063680 -1.241476 4 1 0 -0.946599 0.087986 1.096438 5 1 0 0.397102 -0.863772 1.096438 6 1 0 0.549498 0.775786 1.096438 7 5 0 0.000000 0.000000 -0.936485 8 7 0 0.000000 0.000000 0.731077 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4964364 17.5090318 17.5090318 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 40.4442158459 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Freq_2.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890885 A.U. after 7 cycles NFock= 7 Conv=0.24D-09 -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 1 -0.000000748 -0.000008646 0.000002998 2 1 -0.000007121 0.000004981 0.000002993 3 1 0.000007868 0.000003673 0.000002993 4 1 -0.000000009 0.000000203 0.000002252 5 1 -0.000000173 -0.000000108 0.000002256 6 1 0.000000184 -0.000000096 0.000002259 7 5 0.000000001 -0.000000004 -0.000034261 8 7 -0.000000002 -0.000000003 0.000018510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034261 RMS 0.000008624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025277 RMS 0.000006229 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= -3.41D-08 DEPred=-2.72D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.05428 0.05428 0.06601 0.06601 Eigenvalues --- 0.10007 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16343 0.17758 0.23926 0.23926 0.28863 Eigenvalues --- 0.44521 0.44592 0.44592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.90566306D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59637 -0.68849 0.09212 Iteration 1 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.61D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28611 0.00001 0.00003 0.00000 0.00002 2.28613 R2 2.28611 0.00001 0.00003 0.00000 0.00002 2.28613 R3 2.28611 0.00001 0.00003 0.00000 0.00002 2.28613 R4 1.92463 0.00000 0.00001 0.00000 0.00001 1.92464 R5 1.92463 0.00000 0.00001 0.00000 0.00001 1.92464 R6 1.92463 0.00000 0.00001 0.00000 0.00001 1.92464 R7 3.15124 0.00003 0.00019 0.00003 0.00023 3.15146 A1 1.98740 0.00001 0.00004 0.00002 0.00006 1.98747 A2 1.98740 0.00001 0.00004 0.00002 0.00006 1.98747 A3 1.82566 -0.00001 -0.00005 -0.00002 -0.00008 1.82558 A4 1.98740 0.00001 0.00004 0.00002 0.00006 1.98747 A5 1.82566 -0.00001 -0.00005 -0.00002 -0.00008 1.82558 A6 1.82566 -0.00001 -0.00005 -0.00002 -0.00008 1.82558 A7 1.88280 0.00000 -0.00006 0.00003 -0.00003 1.88277 A8 1.88280 0.00000 -0.00006 0.00003 -0.00003 1.88277 A9 1.93771 0.00000 0.00005 -0.00002 0.00003 1.93774 A10 1.88280 0.00000 -0.00006 0.00003 -0.00003 1.88277 A11 1.93771 0.00000 0.00005 -0.00002 0.00003 1.93774 A12 1.93771 0.00000 0.00005 -0.00002 0.00003 1.93774 D1 -3.14155 0.00000 -0.00009 0.00006 -0.00003 -3.14159 D2 -1.04716 0.00000 -0.00009 0.00006 -0.00003 -1.04719 D3 1.04724 0.00000 -0.00009 0.00006 -0.00003 1.04721 D4 -1.04716 0.00000 -0.00009 0.00006 -0.00003 -1.04719 D5 1.04724 0.00000 -0.00009 0.00006 -0.00003 1.04721 D6 -3.14155 0.00000 -0.00009 0.00006 -0.00003 -3.14159 D7 1.04724 0.00000 -0.00009 0.00006 -0.00003 1.04721 D8 -3.14155 0.00000 -0.00009 0.00006 -0.00003 -3.14159 D9 -1.04716 0.00000 -0.00009 0.00006 -0.00003 -1.04719 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000196 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-4.008878D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108383 -1.165688 -1.241653 2 1 0 -0.955324 0.676706 -1.241653 3 1 0 1.063706 0.488982 -1.241653 4 1 0 0.088004 0.946590 1.096321 5 1 0 -0.863773 -0.397081 1.096321 6 1 0 0.775769 -0.549509 1.096321 7 5 0 0.000000 0.000000 -0.936750 8 7 0 0.000000 0.000000 0.730932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027739 0.000000 3 H 2.027739 2.027739 0.000000 4 H 3.156962 2.574391 2.574397 0.000000 5 H 2.574391 2.574397 3.156962 1.646613 0.000000 6 H 2.574397 3.156962 2.574391 1.646613 1.646613 7 B 1.209769 1.209769 1.209769 2.244361 2.244361 8 N 2.293832 2.293832 2.293832 1.018473 1.018473 6 7 8 6 H 0.000000 7 B 2.244361 0.000000 8 N 1.018473 1.667682 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.165688 -0.108383 -1.241473 2 1 0 -0.676706 -0.955324 -1.241473 3 1 0 -0.488982 1.063706 -1.241473 4 1 0 -0.946590 0.088004 1.096500 5 1 0 0.397081 -0.863773 1.096500 6 1 0 0.549509 0.775769 1.096500 7 5 0 0.000000 0.000000 -0.936571 8 7 0 0.000000 0.000000 0.731111 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4941812 17.5072426 17.5072426 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 40.4429596807 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Freq_2.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890936 A.U. after 6 cycles NFock= 6 Conv=0.55D-09 -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 1 -0.000000089 -0.000000726 0.000000067 2 1 -0.000000592 0.000000450 0.000000062 3 1 0.000000680 0.000000284 0.000000062 4 1 -0.000000178 -0.000000591 -0.000002465 5 1 0.000000599 0.000000143 -0.000002460 6 1 -0.000000419 0.000000447 -0.000002458 7 5 0.000000001 -0.000000004 -0.000004736 8 7 -0.000000002 -0.000000003 0.000011928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011928 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004545 RMS 0.000001360 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= -5.11D-09 DEPred=-4.01D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.13D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00231 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16744 0.17423 0.23926 0.23926 0.24393 Eigenvalues --- 0.44592 0.44592 0.44742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27855864D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.45276 -0.68557 0.26465 -0.03184 Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.61D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92464 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92464 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92464 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15146 0.00000 0.00003 0.00002 0.00005 3.15151 A1 1.98747 0.00000 0.00001 -0.00001 0.00001 1.98747 A2 1.98747 0.00000 0.00001 -0.00001 0.00001 1.98747 A3 1.82558 0.00000 -0.00001 0.00001 -0.00001 1.82557 A4 1.98747 0.00000 0.00001 -0.00001 0.00001 1.98747 A5 1.82558 0.00000 -0.00001 0.00001 -0.00001 1.82557 A6 1.82558 0.00000 -0.00001 0.00001 -0.00001 1.82557 A7 1.88277 0.00000 0.00001 0.00001 0.00002 1.88278 A8 1.88277 0.00000 0.00001 0.00001 0.00002 1.88278 A9 1.93774 0.00000 -0.00001 -0.00001 -0.00001 1.93772 A10 1.88277 0.00000 0.00001 0.00001 0.00002 1.88278 A11 1.93774 0.00000 -0.00001 -0.00001 -0.00001 1.93772 A12 1.93774 0.00000 -0.00001 -0.00001 -0.00001 1.93772 D1 -3.14159 0.00000 0.00002 0.00000 0.00003 -3.14156 D2 -1.04719 0.00000 0.00002 0.00000 0.00003 -1.04716 D3 1.04721 0.00000 0.00002 0.00000 0.00003 1.04723 D4 -1.04719 0.00000 0.00002 0.00000 0.00003 -1.04716 D5 1.04721 0.00000 0.00002 0.00000 0.00003 1.04723 D6 -3.14159 0.00000 0.00002 0.00000 0.00003 -3.14156 D7 1.04721 0.00000 0.00002 0.00000 0.00003 1.04723 D8 -3.14159 0.00000 0.00002 0.00000 0.00003 -3.14156 D9 -1.04719 0.00000 0.00002 0.00000 0.00003 -1.04716 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.541807D-10 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) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8735 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8735 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8735 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5979 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5979 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8746 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8746 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0242 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8746 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0242 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0242 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9996 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9996 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0004 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9996 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0004 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0004 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9996 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108383 -1.165688 -1.241653 2 1 0 -0.955324 0.676706 -1.241653 3 1 0 1.063706 0.488982 -1.241653 4 1 0 0.088004 0.946590 1.096321 5 1 0 -0.863773 -0.397081 1.096321 6 1 0 0.775769 -0.549509 1.096321 7 5 0 0.000000 0.000000 -0.936750 8 7 0 0.000000 0.000000 0.730932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027739 0.000000 3 H 2.027739 2.027739 0.000000 4 H 3.156962 2.574391 2.574397 0.000000 5 H 2.574391 2.574397 3.156962 1.646613 0.000000 6 H 2.574397 3.156962 2.574391 1.646613 1.646613 7 B 1.209769 1.209769 1.209769 2.244361 2.244361 8 N 2.293832 2.293832 2.293832 1.018473 1.018473 6 7 8 6 H 0.000000 7 B 2.244361 0.000000 8 N 1.018473 1.667682 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.165688 -0.108383 -1.241473 2 1 0 -0.676706 -0.955324 -1.241473 3 1 0 -0.488982 1.063706 -1.241473 4 1 0 -0.946590 0.088004 1.096500 5 1 0 0.397081 -0.863773 1.096500 6 1 0 0.549509 0.775769 1.096500 7 5 0 0.000000 0.000000 -0.936571 8 7 0 0.000000 0.000000 0.731111 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4941812 17.5072426 17.5072426 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44822 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16377 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40202 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766688 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766688 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766688 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418945 -0.021358 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418945 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418945 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027571 -0.027571 -0.027571 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017555 0.338531 5 H -0.017555 0.338531 6 H -0.017555 0.338531 7 B 3.582085 0.182982 8 N 0.182982 6.475556 Mulliken charges: 1 1 H -0.116951 2 H -0.116951 3 H -0.116951 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035455 8 N -0.591418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315399 8 N 0.315399 Electronic spatial extent (au): = 117.9151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5303 YYY= -0.4369 ZZZ= 18.3854 XYY= 1.5303 XXY= 0.4369 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6742 XXXY= 0.0000 XXXZ= -0.7536 YYYX= 0.0000 YYYZ= -0.2151 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5137 YYZZ= -23.5137 XXYZ= 0.2151 YYXZ= 0.7536 ZZXY= 0.0000 N-N= 4.044295968073D+01 E-N=-2.729736491419D+02 KE= 8.236809838534D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|RJ1011|27 -Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=c onver=9 int=ultrafine||nh3bh3freq2||0,1|H,-0.1083825179,-1.1656877411, -1.2416525674|H,-0.9553239378,0.6767058844,-1.2416525674|H,1.063706455 7,0.4889818567,-1.2416525674|H,0.0880041549,0.9465904257,1.0963209999| H,-0.8637734331,-0.3970813791,1.0963209999|H,0.7757692782,-0.549509046 6,1.0963209999|B,0.,0.,-0.9367499818|N,0.,0.,0.7309316179||Version=EM6 4W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=5.521e-010|RMSF=2.781e-006 |Dipole=0.,0.,2.1893309|Quadrupole=0.1325557,0.1325557,-0.2651115,0.,0 .,0.|PG=C03 [C3(B1N1),X(H6)]||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 15:00:37 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Freq_2.chk" ----------- nh3bh3freq2 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.1083825179,-1.1656877411,-1.2416525674 H,0,-0.9553239378,0.6767058844,-1.2416525674 H,0,1.0637064557,0.4889818567,-1.2416525674 H,0,0.0880041549,0.9465904257,1.0963209999 H,0,-0.8637734331,-0.3970813791,1.0963209999 H,0,0.7757692782,-0.5495090466,1.0963209999 B,0,0.,0.,-0.9367499818 N,0,0.,0.,0.7309316179 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.8735 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.8735 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5979 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.8735 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5979 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5979 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8746 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8746 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0242 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8746 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0242 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0242 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -59.9996 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0004 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9996 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0004 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9996 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0004 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -179.9996 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108383 -1.165688 -1.241653 2 1 0 -0.955324 0.676706 -1.241653 3 1 0 1.063706 0.488982 -1.241653 4 1 0 0.088004 0.946590 1.096321 5 1 0 -0.863773 -0.397081 1.096321 6 1 0 0.775769 -0.549509 1.096321 7 5 0 0.000000 0.000000 -0.936750 8 7 0 0.000000 0.000000 0.730932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027739 0.000000 3 H 2.027739 2.027739 0.000000 4 H 3.156962 2.574391 2.574397 0.000000 5 H 2.574391 2.574397 3.156962 1.646613 0.000000 6 H 2.574397 3.156962 2.574391 1.646613 1.646613 7 B 1.209769 1.209769 1.209769 2.244361 2.244361 8 N 2.293832 2.293832 2.293832 1.018473 1.018473 6 7 8 6 H 0.000000 7 B 2.244361 0.000000 8 N 1.018473 1.667682 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.165688 -0.108383 -1.241473 2 1 0 -0.676706 -0.955324 -1.241473 3 1 0 -0.488982 1.063706 -1.241473 4 1 0 -0.946590 0.088004 1.096500 5 1 0 0.397081 -0.863773 1.096500 6 1 0 0.549509 0.775769 1.096500 7 5 0 0.000000 0.000000 -0.936571 8 7 0 0.000000 0.000000 0.731111 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4941812 17.5072426 17.5072426 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 40.4429596807 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3- Association Energies\nh3bh3Freq_2.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890936 A.U. after 1 cycles NFock= 1 Conv=0.83D-10 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.59D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.42D-03 1.42D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.86D-06 6.06D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.36D-09 2.46D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.65D-12 5.28D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66104 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44822 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16377 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40202 3.40202 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766688 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766688 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766688 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418945 -0.021358 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418945 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418945 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027571 -0.027571 -0.027571 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017555 0.338531 5 H -0.017555 0.338531 6 H -0.017555 0.338531 7 B 3.582085 0.182982 8 N 0.182982 6.475556 Mulliken charges: 1 1 H -0.116951 2 H -0.116951 3 H -0.116951 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035455 8 N -0.591418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315399 8 N 0.315399 APT charges: 1 1 H -0.235330 2 H -0.235331 3 H -0.235329 4 H 0.180648 5 H 0.180649 6 H 0.180648 7 B 0.527359 8 N -0.363315 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178630 8 N 0.178631 Electronic spatial extent (au): = 117.9151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5303 YYY= -0.4369 ZZZ= 18.3854 XYY= 1.5303 XXY= 0.4369 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6742 XXXY= 0.0000 XXXZ= -0.7536 YYYX= 0.0000 YYYZ= -0.2151 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5137 YYZZ= -23.5137 XXYZ= 0.2151 YYXZ= 0.7536 ZZXY= 0.0000 N-N= 4.044295968073D+01 E-N=-2.729736490927D+02 KE= 8.236809836580D+01 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.944 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.332 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3773 -3.0565 -3.0314 0.0033 0.0932 0.2977 Low frequencies --- 263.3431 633.0242 638.4544 Diagonal vibrational polarizability: 2.5456871 2.5456696 5.0228797 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 263.3431 633.0242 638.4544 Red. masses -- 1.0078 5.0017 1.0452 Frc consts -- 0.0412 1.1809 0.2510 IR Inten -- 0.0000 14.0053 3.5477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.36 0.00 -0.03 0.00 0.29 -0.03 -0.15 -0.07 2 1 -0.30 0.21 0.00 0.02 0.03 0.29 -0.01 -0.11 0.43 3 1 0.33 0.15 0.00 0.01 -0.03 0.29 -0.05 -0.12 -0.36 4 1 -0.04 -0.45 0.00 0.00 0.00 -0.36 -0.05 -0.21 -0.09 5 1 0.41 0.19 0.00 0.00 0.00 -0.36 -0.06 -0.18 -0.46 6 1 -0.37 0.26 0.00 0.00 0.00 -0.36 -0.03 -0.18 0.55 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.01 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.01 0.05 0.00 4 5 6 E E E Frequencies -- 638.4546 1069.1713 1069.1714 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5482 40.5096 40.5096 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.03 0.45 -0.04 -0.09 -0.53 -0.01 0.14 -0.34 2 1 0.14 -0.05 -0.16 -0.08 0.02 0.56 -0.11 0.10 -0.29 3 1 0.14 -0.01 -0.29 -0.15 -0.07 -0.03 -0.02 0.03 0.63 4 1 0.17 -0.05 0.58 0.06 0.06 0.38 0.03 -0.11 0.24 5 1 0.20 -0.03 -0.37 0.11 0.06 0.02 0.03 -0.06 -0.45 6 1 0.20 -0.06 -0.21 0.08 0.02 -0.40 0.07 -0.09 0.20 7 5 -0.03 0.01 0.00 0.12 0.06 0.00 0.06 -0.12 0.00 8 7 -0.05 0.01 0.00 -0.09 -0.05 0.00 -0.05 0.09 0.00 7 8 9 A E E Frequencies -- 1196.1980 1203.5372 1203.5372 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9685 3.4683 3.4682 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.02 0.55 -0.08 0.39 -0.24 0.13 0.64 0.14 2 1 -0.10 -0.14 0.55 0.24 -0.31 0.24 -0.57 0.32 0.14 3 1 -0.07 0.16 0.55 0.68 0.31 0.00 0.05 -0.12 -0.28 4 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 5 1 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.01 7 5 0.00 0.00 -0.11 -0.07 -0.03 0.00 0.03 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A E E Frequencies -- 1328.8491 1676.0370 1676.0370 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2268 1.7470 1.7470 IR Inten -- 113.6038 27.5645 27.5643 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 4 1 0.21 -0.02 0.53 0.11 0.72 0.07 -0.13 0.21 -0.28 5 1 -0.09 0.19 0.53 0.24 -0.05 -0.28 0.64 0.34 0.07 6 1 -0.12 -0.17 0.53 -0.49 0.22 0.20 0.37 -0.39 0.20 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 13 14 15 A E E Frequencies -- 2471.9924 2532.0908 2532.0913 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2087 231.2467 231.2437 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 2 1 -0.32 -0.45 -0.15 0.43 0.61 0.21 0.15 0.18 0.06 3 1 -0.23 0.51 -0.15 -0.09 0.15 -0.05 -0.32 0.69 -0.21 4 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.04 -0.08 -0.06 0.00 0.06 -0.08 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.0350 3581.0746 3581.0746 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2608 8.2516 8.2516 IR Inten -- 2.5102 27.9518 27.9520 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.55 -0.05 -0.18 0.71 -0.06 -0.26 0.27 -0.04 -0.10 5 1 -0.23 0.50 -0.18 0.24 -0.54 0.22 -0.21 0.43 -0.18 6 1 -0.32 -0.45 -0.18 0.06 0.11 0.04 0.44 0.61 0.28 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.07 0.04 0.00 -0.04 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55625 103.08541 103.08541 X 0.00000 -0.19650 0.98050 Y 0.00000 0.98050 0.19650 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52716 0.84021 0.84021 Rotational constants (GHZ): 73.49418 17.50724 17.50724 Zero-point vibrational energy 183974.7 (Joules/Mol) 43.97102 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.89 910.78 918.59 918.59 1538.30 (Kelvin) 1538.30 1721.06 1731.62 1731.62 1911.92 2411.44 2411.44 3556.64 3643.11 3643.11 4983.97 5152.36 5152.36 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126354D-21 -21.898409 -50.422951 Total V=0 0.215046D+11 10.332531 23.791531 Vib (Bot) 0.963483D-32 -32.016156 -73.719924 Vib (Bot) 1 0.736342D+00 -0.132920 -0.306060 Vib (V=0) 0.163977D+01 0.214784 0.494558 Vib (V=0) 1 0.139006D+01 0.143032 0.329344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192754D+04 3.285003 7.564000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000089 -0.000000726 0.000000067 2 1 -0.000000592 0.000000450 0.000000062 3 1 0.000000680 0.000000284 0.000000062 4 1 -0.000000178 -0.000000592 -0.000002465 5 1 0.000000599 0.000000143 -0.000002461 6 1 -0.000000420 0.000000447 -0.000002458 7 5 0.000000001 -0.000000004 -0.000004735 8 7 -0.000000002 -0.000000003 0.000011928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011928 RMS 0.000002781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004544 RMS 0.000001360 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03562 0.03562 0.04219 0.04219 Eigenvalues --- 0.08085 0.09029 0.09029 0.10270 0.15520 Eigenvalues --- 0.15520 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44954 0.44955 0.45019 Angle between quadratic step and forces= 49.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R5 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R6 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R7 3.15146 0.00000 0.00000 0.00005 0.00005 3.15151 A1 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A2 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A3 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A4 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A5 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A6 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 A10 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A11 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 A12 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 D1 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D2 -1.04719 0.00000 0.00000 0.00003 0.00003 -1.04716 D3 1.04721 0.00000 0.00000 0.00003 0.00003 1.04723 D4 -1.04719 0.00000 0.00000 0.00003 0.00003 -1.04716 D5 1.04721 0.00000 0.00000 0.00003 0.00003 1.04723 D6 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D7 1.04721 0.00000 0.00000 0.00003 0.00003 1.04723 D8 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D9 -1.04719 0.00000 0.00000 0.00003 0.00003 -1.04716 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000035 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.805647D-10 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) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8735 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8735 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8735 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5979 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5979 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8746 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8746 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0242 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8746 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0242 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0242 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9996 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9996 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0004 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9996 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0004 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0004 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9996 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d,p)|B1H6N1|RJ1011|27 -Feb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||nh3bh3freq2||0,1|H,-0.1083825179,-1.1656877411,-1.24165 25674|H,-0.9553239378,0.6767058844,-1.2416525674|H,1.0637064557,0.4889 818567,-1.2416525674|H,0.0880041549,0.9465904257,1.0963209999|H,-0.863 7734331,-0.3970813791,1.0963209999|H,0.7757692782,-0.5495090466,1.0963 209999|B,0.,0.,-0.9367499818|N,0.,0.,0.7309316179||Version=EM64W-G09Re vD.01|State=1-A|HF=-83.2246891|RMSD=8.308e-011|RMSF=2.781e-006|ZeroPoi nt=0.0700723|Thermal=0.0739167|Dipole=0.,0.,2.1893309|DipoleDeriv=-0.1 070717,-0.0277079,-0.0081483,-0.0277072,-0.4025274,-0.0876545,0.001286 3,0.0138252,-0.1963904,-0.3046696,0.1417898,-0.071835,0.141791,-0.2049 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 15:00:54 2014.