Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8672. 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 13-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH3BH3\ChingLam_NH3BH3_opt3.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- NH3BH3 Opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01413 -0.58551 -1.29722 H -1.01413 -0.58551 -1.29722 H 0. 1.17102 -1.29722 H -0.8234 0.47539 1.14117 H 0. -0.95078 1.14117 H 0.8234 0.47539 1.14117 B 0. 0. -0.99237 N 0. 0. 0.77571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.7681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8784 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8784 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5918 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8784 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5918 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5918 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8729 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8729 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0258 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8729 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0258 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0258 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014131 -0.585509 -1.297217 2 1 0 -1.014131 -0.585509 -1.297217 3 1 0 0.000000 1.171017 -1.297217 4 1 0 -0.823397 0.475389 1.141171 5 1 0 0.000000 -0.950777 1.141171 6 1 0 0.823397 0.475389 1.141171 7 5 0 0.000000 0.000000 -0.992369 8 7 0 0.000000 0.000000 0.775711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028261 0.000000 3 H 2.028261 2.028261 0.000000 4 H 3.232297 2.666011 2.666011 0.000000 5 H 2.666011 2.666011 3.232297 1.646794 0.000000 6 H 2.666011 3.232297 2.666011 1.646794 1.646794 7 B 1.210047 1.210047 1.210047 2.335802 2.335802 8 N 2.380822 2.380822 2.380822 1.018596 1.018596 6 7 8 6 H 0.000000 7 B 2.335802 0.000000 8 N 1.018596 1.768080 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171017 -1.297217 2 1 0 -1.014131 0.585509 -1.297217 3 1 0 1.014131 0.585509 -1.297217 4 1 0 0.000000 0.950777 1.141171 5 1 0 -0.823397 -0.475389 1.141171 6 1 0 0.823397 -0.475389 1.141171 7 5 0 0.000000 0.000000 -0.992369 8 7 0 0.000000 0.000000 0.775711 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4649403 15.9307221 15.9307221 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.4396189372 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.22D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2228715658 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.40889 -6.68287 -0.93846 -0.54110 -0.54110 Alpha occ. eigenvalues -- -0.49045 -0.34663 -0.27004 -0.27004 Alpha virt. eigenvalues -- 0.02835 0.10980 0.10980 0.16141 0.21934 Alpha virt. eigenvalues -- 0.21934 0.24119 0.44975 0.44975 0.47513 Alpha virt. eigenvalues -- 0.65636 0.65636 0.67707 0.77793 0.80344 Alpha virt. eigenvalues -- 0.80344 0.88780 0.95598 0.95598 0.99238 Alpha virt. eigenvalues -- 1.19538 1.19538 1.39916 1.51267 1.51267 Alpha virt. eigenvalues -- 1.61717 1.75929 1.75929 2.00899 2.08449 Alpha virt. eigenvalues -- 2.18846 2.18846 2.25312 2.26240 2.26240 Alpha virt. eigenvalues -- 2.42596 2.42596 2.44908 2.68115 2.68115 Alpha virt. eigenvalues -- 2.72394 2.90072 2.90072 3.03044 3.16560 Alpha virt. eigenvalues -- 3.22796 3.22796 3.38321 3.38321 3.62697 Alpha virt. eigenvalues -- 4.09447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.757207 -0.021678 -0.021678 0.002365 -0.000809 -0.000809 2 H -0.021678 0.757207 -0.021678 -0.000809 -0.000809 0.002365 3 H -0.021678 -0.021678 0.757207 -0.000809 0.002365 -0.000809 4 H 0.002365 -0.000809 -0.000809 0.416964 -0.021490 -0.021490 5 H -0.000809 -0.000809 0.002365 -0.021490 0.416964 -0.021490 6 H -0.000809 0.002365 -0.000809 -0.021490 -0.021490 0.416964 7 B 0.417067 0.417067 0.417067 -0.013576 -0.013576 -0.013576 8 N -0.022457 -0.022457 -0.022457 0.337779 0.337779 0.337779 7 8 1 H 0.417067 -0.022457 2 H 0.417067 -0.022457 3 H 0.417067 -0.022457 4 H -0.013576 0.337779 5 H -0.013576 0.337779 6 H -0.013576 0.337779 7 B 3.582662 0.157304 8 N 0.157304 6.521857 Mulliken charges: 1 1 H -0.109208 2 H -0.109208 3 H -0.109208 4 H 0.301065 5 H 0.301065 6 H 0.301065 7 B 0.049559 8 N -0.625128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.278066 8 N 0.278066 Electronic spatial extent (au): = 123.9586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4536 Tot= 5.4536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5742 YY= -15.5742 ZZ= -15.8988 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1082 YY= 0.1082 ZZ= -0.2164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5289 ZZZ= 18.9674 XYY= 0.0000 XXY= -1.5289 XXZ= 8.2301 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2301 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1405 YYYY= -34.1405 ZZZZ= -115.3646 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.8789 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3802 XXZZ= -24.8486 YYZZ= -24.8486 XXYZ= -0.8789 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.943961893717D+01 E-N=-2.709563528388D+02 KE= 8.229695393949D+01 Symmetry A' KE= 7.816659200974D+01 Symmetry A" KE= 4.130361929756D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000376283 0.000217247 0.003081339 2 1 0.000376283 0.000217247 0.003081339 3 1 0.000000000 -0.000434494 0.003081339 4 1 0.000297538 -0.000171783 -0.001245156 5 1 0.000000000 0.000343567 -0.001245156 6 1 -0.000297538 -0.000171783 -0.001245156 7 5 0.000000000 0.000000000 0.008153362 8 7 0.000000000 0.000000000 -0.013661911 ------------------------------------------------------------------- Cartesian Forces: Max 0.013661911 RMS 0.003459171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017397379 RMS 0.003748039 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 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15098 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23946 0.23946 0.23946 Eigenvalues --- 0.44563 0.44563 0.44563 RFO step: Lambda=-2.51414491D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04478730 RMS(Int)= 0.00033847 Iteration 2 RMS(Cart)= 0.00028919 RMS(Int)= 0.00021057 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021057 ClnCor: largest displacement from symmetrization is 8.04D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28666 -0.00120 0.00000 -0.00495 -0.00495 2.28171 R2 2.28666 -0.00120 0.00000 -0.00495 -0.00495 2.28171 R3 2.28666 -0.00120 0.00000 -0.00495 -0.00495 2.28171 R4 1.92487 -0.00077 0.00000 -0.00171 -0.00171 1.92316 R5 1.92487 -0.00077 0.00000 -0.00171 -0.00171 1.92316 R6 1.92487 -0.00077 0.00000 -0.00171 -0.00171 1.92316 R7 3.34119 -0.01740 0.00000 -0.11334 -0.11334 3.22785 A1 1.98755 0.00320 0.00000 0.01972 0.01920 2.00675 A2 1.98755 0.00320 0.00000 0.01972 0.01920 2.00675 A3 1.82547 -0.00401 0.00000 -0.02465 -0.02503 1.80044 A4 1.98755 0.00320 0.00000 0.01972 0.01920 2.00675 A5 1.82547 -0.00401 0.00000 -0.02465 -0.02503 1.80044 A6 1.82547 -0.00401 0.00000 -0.02465 -0.02503 1.80044 A7 1.88274 0.00100 0.00000 0.00614 0.00613 1.88887 A8 1.88274 0.00100 0.00000 0.00614 0.00613 1.88887 A9 1.93777 -0.00095 0.00000 -0.00582 -0.00584 1.93193 A10 1.88274 0.00100 0.00000 0.00614 0.00613 1.88887 A11 1.93777 -0.00095 0.00000 -0.00582 -0.00584 1.93193 A12 1.93777 -0.00095 0.00000 -0.00582 -0.00584 1.93193 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.017397 0.000450 NO RMS Force 0.003748 0.000300 NO Maximum Displacement 0.096263 0.001800 NO RMS Displacement 0.044988 0.001200 NO Predicted change in Energy=-1.277246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.018213 -0.587865 -1.246277 2 1 0 -1.018213 -0.587865 -1.246277 3 1 0 0.000000 1.175731 -1.246277 4 1 0 -0.824496 0.476023 1.096261 5 1 0 0.000000 -0.952046 1.096261 6 1 0 0.824496 0.476023 1.096261 7 5 0 0.000000 0.000000 -0.971425 8 7 0 0.000000 0.000000 0.736677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.036425 0.000000 3 H 2.036425 2.036425 0.000000 4 H 3.164636 2.580091 2.580091 0.000000 5 H 2.580091 2.580091 3.164636 1.648993 0.000000 6 H 2.580091 3.164636 2.580091 1.648993 1.648993 7 B 1.207430 1.207430 1.207430 2.276339 2.276339 8 N 2.305309 2.305309 2.305309 1.017690 1.017690 6 7 8 6 H 0.000000 7 B 2.276339 0.000000 8 N 1.017690 1.708102 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.175731 -1.237919 2 1 0 -1.018213 0.587865 -1.237919 3 1 0 1.018213 0.587865 -1.237919 4 1 0 0.000000 0.952046 1.104618 5 1 0 -0.824496 -0.476023 1.104618 6 1 0 0.824496 -0.476023 1.104618 7 5 0 0.000000 0.000000 -0.963068 8 7 0 0.000000 0.000000 0.745035 --------------------------------------------------------------------- Rotational constants (GHZ): 73.0323504 16.9842187 16.9842187 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1187774694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.12D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH3BH3\ChingLam_NH3BH3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2243354163 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000125162 -0.000072262 -0.001613459 2 1 -0.000125162 -0.000072262 -0.001613459 3 1 0.000000000 0.000144525 -0.001613459 4 1 0.000001116 -0.000000644 0.000309195 5 1 0.000000000 0.000001289 0.000309195 6 1 -0.000001116 -0.000000644 0.000309195 7 5 0.000000000 0.000000000 0.010153826 8 7 0.000000000 0.000000000 -0.006241034 ------------------------------------------------------------------- Cartesian Forces: Max 0.010153826 RMS 0.002501749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005313449 RMS 0.001382454 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-03 DEPred=-1.28D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D-01 3.8099D-01 Trust test= 1.15D+00 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05489 0.05489 0.06849 0.06849 Eigenvalues --- 0.09703 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21448 0.23946 0.23946 0.24668 Eigenvalues --- 0.44563 0.44563 0.44608 RFO step: Lambda=-3.80956771D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.12492. Iteration 1 RMS(Cart)= 0.00986707 RMS(Int)= 0.00010653 Iteration 2 RMS(Cart)= 0.00008488 RMS(Int)= 0.00008263 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008263 ClnCor: largest displacement from symmetrization is 3.25D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28171 0.00051 -0.00062 0.00230 0.00168 2.28339 R2 2.28171 0.00051 -0.00062 0.00230 0.00168 2.28339 R3 2.28171 0.00051 -0.00062 0.00230 0.00168 2.28339 R4 1.92316 0.00011 -0.00021 0.00023 0.00002 1.92317 R5 1.92316 0.00011 -0.00021 0.00023 0.00002 1.92317 R6 1.92316 0.00011 -0.00021 0.00023 0.00002 1.92317 R7 3.22785 -0.00531 -0.01416 -0.04059 -0.05475 3.17310 A1 2.00675 -0.00167 0.00240 -0.01153 -0.00933 1.99741 A2 2.00675 -0.00167 0.00240 -0.01153 -0.00933 1.99741 A3 1.80044 0.00228 -0.00313 0.01572 0.01244 1.81288 A4 2.00675 -0.00167 0.00240 -0.01153 -0.00933 1.99741 A5 1.80044 0.00228 -0.00313 0.01572 0.01244 1.81288 A6 1.80044 0.00228 -0.00313 0.01572 0.01244 1.81288 A7 1.88887 -0.00028 0.00077 -0.00188 -0.00112 1.88774 A8 1.88887 -0.00028 0.00077 -0.00188 -0.00112 1.88774 A9 1.93193 0.00027 -0.00073 0.00181 0.00107 1.93300 A10 1.88887 -0.00028 0.00077 -0.00188 -0.00112 1.88774 A11 1.93193 0.00027 -0.00073 0.00181 0.00107 1.93300 A12 1.93193 0.00027 -0.00073 0.00181 0.00107 1.93300 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.005313 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.037147 0.001800 NO RMS Displacement 0.009915 0.001200 NO Predicted change in Energy=-2.203619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.015920 -0.586542 -1.241438 2 1 0 -1.015920 -0.586542 -1.241438 3 1 0 0.000000 1.173084 -1.241438 4 1 0 -0.824170 0.475835 1.087974 5 1 0 0.000000 -0.951670 1.087974 6 1 0 0.824170 0.475835 1.087974 7 5 0 0.000000 0.000000 -0.951768 8 7 0 0.000000 0.000000 0.727365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.031840 0.000000 3 H 2.031840 2.031840 0.000000 4 H 3.152893 2.567405 2.567405 0.000000 5 H 2.567405 2.567405 3.152893 1.648340 0.000000 6 H 2.567405 3.152893 2.567405 1.648340 1.648340 7 B 1.208319 1.208319 1.208319 2.250827 2.250827 8 N 2.291791 2.291791 2.291791 1.017700 1.017700 6 7 8 6 H 0.000000 7 B 2.250827 0.000000 8 N 1.017700 1.679133 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.173084 -1.234344 2 1 0 -1.015920 0.586542 -1.234344 3 1 0 1.015920 0.586542 -1.234344 4 1 0 0.000000 0.951670 1.095067 5 1 0 -0.824170 -0.475835 1.095067 6 1 0 0.824170 -0.475835 1.095067 7 5 0 0.000000 0.000000 -0.944675 8 7 0 0.000000 0.000000 0.734458 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2543146 17.3963079 17.3963079 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3789502665 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH3BH3\ChingLam_NH3BH3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246256929 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000186825 -0.000107863 -0.001145465 2 1 -0.000186825 -0.000107863 -0.001145465 3 1 0.000000000 0.000215726 -0.001145465 4 1 -0.000152660 0.000088138 0.000531840 5 1 0.000000000 -0.000176276 0.000531840 6 1 0.000152660 0.000088138 0.000531840 7 5 0.000000000 0.000000000 0.004352204 8 7 0.000000000 0.000000000 -0.002511329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352204 RMS 0.001122982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524459 RMS 0.000706877 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-04 DEPred=-2.20D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 6.4074D-01 1.8343D-01 Trust test= 1.32D+00 RLast= 6.11D-02 DXMaxT set to 3.81D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05478 0.05478 0.06728 0.06728 Eigenvalues --- 0.07416 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.21653 0.23946 0.23946 0.24835 Eigenvalues --- 0.44563 0.44563 0.44772 RFO step: Lambda=-4.50281335D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.45323. Iteration 1 RMS(Cart)= 0.00440895 RMS(Int)= 0.00008043 Iteration 2 RMS(Cart)= 0.00005366 RMS(Int)= 0.00006565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006565 ClnCor: largest displacement from symmetrization is 4.28D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28339 0.00048 0.00076 0.00159 0.00235 2.28574 R2 2.28339 0.00048 0.00076 0.00159 0.00235 2.28574 R3 2.28339 0.00048 0.00076 0.00159 0.00235 2.28574 R4 1.92317 0.00035 0.00001 0.00090 0.00091 1.92408 R5 1.92317 0.00035 0.00001 0.00090 0.00091 1.92408 R6 1.92317 0.00035 0.00001 0.00090 0.00091 1.92408 R7 3.17310 -0.00092 -0.02481 0.00370 -0.02111 3.15199 A1 1.99741 -0.00117 -0.00423 -0.00420 -0.00859 1.98882 A2 1.99741 -0.00117 -0.00423 -0.00420 -0.00859 1.98882 A3 1.81288 0.00152 0.00564 0.00548 0.01099 1.82388 A4 1.99741 -0.00117 -0.00423 -0.00420 -0.00859 1.98882 A5 1.81288 0.00152 0.00564 0.00548 0.01099 1.82388 A6 1.81288 0.00152 0.00564 0.00548 0.01099 1.82388 A7 1.88774 -0.00042 -0.00051 -0.00250 -0.00301 1.88473 A8 1.88774 -0.00042 -0.00051 -0.00250 -0.00301 1.88473 A9 1.93300 0.00040 0.00049 0.00239 0.00287 1.93587 A10 1.88774 -0.00042 -0.00051 -0.00250 -0.00301 1.88473 A11 1.93300 0.00040 0.00049 0.00239 0.00287 1.93587 A12 1.93300 0.00040 0.00049 0.00239 0.00287 1.93587 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.017847 0.001800 NO RMS Displacement 0.004404 0.001200 NO Predicted change in Energy=-5.984906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014144 -0.585516 -1.245184 2 1 0 -1.014144 -0.585516 -1.245184 3 1 0 0.000000 1.171032 -1.245184 4 1 0 -0.823659 0.475539 1.089148 5 1 0 0.000000 -0.951079 1.089148 6 1 0 0.823659 0.475539 1.089148 7 5 0 0.000000 0.000000 -0.942323 8 7 0 0.000000 0.000000 0.725637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028288 0.000000 3 H 2.028288 2.028288 0.000000 4 H 3.154752 2.571231 2.571231 0.000000 5 H 2.571231 2.571231 3.154752 1.647317 0.000000 6 H 2.571231 3.154752 2.571231 1.647317 1.647317 7 B 1.209562 1.209562 1.209562 2.243084 2.243084 8 N 2.292477 2.292477 2.292477 1.018181 1.018181 6 7 8 6 H 0.000000 7 B 2.243084 0.000000 8 N 1.018181 1.667960 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171032 -1.239613 2 1 0 -1.014144 0.585516 -1.239613 3 1 0 1.014144 0.585516 -1.239613 4 1 0 0.000000 0.951079 1.094718 5 1 0 -0.823659 -0.475539 1.094718 6 1 0 0.823659 -0.475539 1.094718 7 5 0 0.000000 0.000000 -0.936753 8 7 0 0.000000 0.000000 0.731207 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4452477 17.5180122 17.5180122 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4514788743 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH3BH3\ChingLam_NH3BH3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246881095 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000035816 -0.000020678 -0.000198618 2 1 -0.000035816 -0.000020678 -0.000198618 3 1 0.000000000 0.000041356 -0.000198618 4 1 -0.000064699 0.000037354 0.000242818 5 1 0.000000000 -0.000074708 0.000242818 6 1 0.000064699 0.000037354 0.000242818 7 5 0.000000000 0.000000000 0.000376021 8 7 0.000000000 0.000000000 -0.000508621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508621 RMS 0.000172867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254623 RMS 0.000155244 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= -6.24D-05 DEPred=-5.98D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 6.4074D-01 9.9532D-02 Trust test= 1.04D+00 RLast= 3.32D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05447 0.05447 0.06619 0.06619 Eigenvalues --- 0.07932 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16225 0.18159 0.23946 0.23946 0.23962 Eigenvalues --- 0.44548 0.44563 0.44563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.59151447D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13625 -0.13625 Iteration 1 RMS(Cart)= 0.00148625 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 ClnCor: largest displacement from symmetrization is 3.12D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28574 0.00009 0.00032 0.00010 0.00042 2.28616 R2 2.28574 0.00009 0.00032 0.00010 0.00042 2.28616 R3 2.28574 0.00009 0.00032 0.00010 0.00042 2.28616 R4 1.92408 0.00016 0.00012 0.00027 0.00039 1.92447 R5 1.92408 0.00016 0.00012 0.00027 0.00039 1.92447 R6 1.92408 0.00016 0.00012 0.00027 0.00039 1.92447 R7 3.15199 0.00022 -0.00288 0.00275 -0.00013 3.15186 A1 1.98882 -0.00020 -0.00117 -0.00022 -0.00140 1.98742 A2 1.98882 -0.00020 -0.00117 -0.00022 -0.00140 1.98742 A3 1.82388 0.00025 0.00150 0.00027 0.00176 1.82563 A4 1.98882 -0.00020 -0.00117 -0.00022 -0.00140 1.98742 A5 1.82388 0.00025 0.00150 0.00027 0.00176 1.82563 A6 1.82388 0.00025 0.00150 0.00027 0.00176 1.82563 A7 1.88473 -0.00019 -0.00041 -0.00092 -0.00133 1.88340 A8 1.88473 -0.00019 -0.00041 -0.00092 -0.00133 1.88340 A9 1.93587 0.00018 0.00039 0.00087 0.00126 1.93714 A10 1.88473 -0.00019 -0.00041 -0.00092 -0.00133 1.88340 A11 1.93587 0.00018 0.00039 0.00087 0.00126 1.93714 A12 1.93587 0.00018 0.00039 0.00087 0.00126 1.93714 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.003335 0.001800 NO RMS Displacement 0.001486 0.001200 NO Predicted change in Energy=-1.961683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013868 -0.585357 -1.246948 2 1 0 -1.013868 -0.585357 -1.246948 3 1 0 0.000000 1.170714 -1.246948 4 1 0 -0.823427 0.475406 1.090704 5 1 0 0.000000 -0.950811 1.090704 6 1 0 0.823427 0.475406 1.090704 7 5 0 0.000000 0.000000 -0.941976 8 7 0 0.000000 0.000000 0.725916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027735 0.000000 3 H 2.027735 2.027735 0.000000 4 H 3.156816 2.574122 2.574122 0.000000 5 H 2.574122 2.574122 3.156816 1.646853 0.000000 6 H 2.574122 3.156816 2.574122 1.646853 1.646853 7 B 1.209784 1.209784 1.209784 2.244066 2.244066 8 N 2.294072 2.294072 2.294072 1.018387 1.018387 6 7 8 6 H 0.000000 7 B 2.244066 0.000000 8 N 1.018387 1.667892 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170714 -1.241548 2 1 0 -1.013868 0.585357 -1.241548 3 1 0 1.013868 0.585357 -1.241548 4 1 0 0.000000 0.950811 1.096104 5 1 0 -0.823427 -0.475406 1.096104 6 1 0 0.823427 -0.475406 1.096104 7 5 0 0.000000 0.000000 -0.936576 8 7 0 0.000000 0.000000 0.731316 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4857956 17.5056115 17.5056115 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423657441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\NH3BH3\ChingLam_NH3BH3_opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246901998 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001511 0.000000873 0.000015697 2 1 0.000001511 0.000000873 0.000015697 3 1 0.000000000 -0.000001745 0.000015697 4 1 -0.000013405 0.000007739 0.000064401 5 1 0.000000000 -0.000015478 0.000064401 6 1 0.000013405 0.000007739 0.000064401 7 5 0.000000000 0.000000000 -0.000028649 8 7 0.000000000 0.000000000 -0.000211646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211646 RMS 0.000049801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052448 RMS 0.000028293 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.09D-06 DEPred=-1.96D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-03 DXNew= 6.4074D-01 1.5375D-02 Trust test= 1.07D+00 RLast= 5.13D-03 DXMaxT set to 3.81D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05434 0.05434 0.06602 0.06602 Eigenvalues --- 0.07402 0.14078 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20629 0.23946 0.23946 0.24302 Eigenvalues --- 0.43986 0.44563 0.44563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.38980054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08785 -0.09248 0.00463 Iteration 1 RMS(Cart)= 0.00014537 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 4.53D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28616 -0.00001 0.00003 -0.00003 0.00000 2.28616 R2 2.28616 -0.00001 0.00003 -0.00003 0.00000 2.28616 R3 2.28616 -0.00001 0.00003 -0.00003 0.00000 2.28616 R4 1.92447 0.00004 0.00003 0.00007 0.00010 1.92458 R5 1.92447 0.00004 0.00003 0.00007 0.00010 1.92458 R6 1.92447 0.00004 0.00003 0.00007 0.00010 1.92458 R7 3.15186 -0.00002 0.00009 -0.00035 -0.00026 3.15160 A1 1.98742 0.00002 -0.00008 0.00010 0.00002 1.98744 A2 1.98742 0.00002 -0.00008 0.00010 0.00002 1.98744 A3 1.82563 -0.00002 0.00010 -0.00013 -0.00003 1.82561 A4 1.98742 0.00002 -0.00008 0.00010 0.00002 1.98744 A5 1.82563 -0.00002 0.00010 -0.00013 -0.00003 1.82561 A6 1.82563 -0.00002 0.00010 -0.00013 -0.00003 1.82561 A7 1.88340 -0.00005 -0.00010 -0.00030 -0.00040 1.88300 A8 1.88340 -0.00005 -0.00010 -0.00030 -0.00040 1.88300 A9 1.93714 0.00005 0.00010 0.00028 0.00038 1.93752 A10 1.88340 -0.00005 -0.00010 -0.00030 -0.00040 1.88300 A11 1.93714 0.00005 0.00010 0.00028 0.00038 1.93752 A12 1.93714 0.00005 0.00010 0.00028 0.00038 1.93752 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-6.867386D-08 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) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6679 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8709 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8709 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6011 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8709 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6011 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6011 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.9109 -DE/DX = -0.0001 ! ! A8 A(4,8,6) 107.9109 -DE/DX = -0.0001 ! ! A9 A(4,8,7) 110.9898 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.9109 -DE/DX = -0.0001 ! ! A11 A(5,8,7) 110.9898 -DE/DX = 0.0 ! ! A12 A(6,8,7) 110.9898 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013868 -0.585357 -1.246948 2 1 0 -1.013868 -0.585357 -1.246948 3 1 0 0.000000 1.170714 -1.246948 4 1 0 -0.823427 0.475406 1.090704 5 1 0 0.000000 -0.950811 1.090704 6 1 0 0.823427 0.475406 1.090704 7 5 0 0.000000 0.000000 -0.941976 8 7 0 0.000000 0.000000 0.725916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027735 0.000000 3 H 2.027735 2.027735 0.000000 4 H 3.156816 2.574122 2.574122 0.000000 5 H 2.574122 2.574122 3.156816 1.646853 0.000000 6 H 2.574122 3.156816 2.574122 1.646853 1.646853 7 B 1.209784 1.209784 1.209784 2.244066 2.244066 8 N 2.294072 2.294072 2.294072 1.018387 1.018387 6 7 8 6 H 0.000000 7 B 2.244066 0.000000 8 N 1.018387 1.667892 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170714 -1.241548 2 1 0 -1.013868 0.585357 -1.241548 3 1 0 1.013868 0.585357 -1.241548 4 1 0 0.000000 0.950811 1.096104 5 1 0 -0.823427 -0.475406 1.096104 6 1 0 0.823427 -0.475406 1.096104 7 5 0 0.000000 0.000000 -0.936576 8 7 0 0.000000 0.000000 0.731316 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4857956 17.5056115 17.5056115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41336 -6.67455 -0.94745 -0.54798 -0.54798 Alpha occ. eigenvalues -- -0.50374 -0.34680 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02819 0.10589 0.10589 0.18573 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24966 0.45501 0.45501 0.47854 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66852 0.78872 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88756 0.95663 0.95663 0.99967 Alpha virt. eigenvalues -- 1.18490 1.18490 1.44161 1.54924 1.54924 Alpha virt. eigenvalues -- 1.66098 1.76104 1.76104 2.00502 2.08659 Alpha virt. eigenvalues -- 2.18097 2.18097 2.27074 2.27074 2.29462 Alpha virt. eigenvalues -- 2.44347 2.44347 2.44826 2.69209 2.69209 Alpha virt. eigenvalues -- 2.72374 2.90710 2.90710 3.04075 3.16422 Alpha virt. eigenvalues -- 3.21907 3.21907 3.40186 3.40186 3.63707 Alpha virt. eigenvalues -- 4.11369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766682 -0.020036 -0.020036 0.003403 -0.001440 -0.001440 2 H -0.020036 0.766682 -0.020036 -0.001440 -0.001440 0.003403 3 H -0.020036 -0.020036 0.766682 -0.001440 0.003403 -0.001440 4 H 0.003403 -0.001440 -0.001440 0.418796 -0.021337 -0.021337 5 H -0.001440 -0.001440 0.003403 -0.021337 0.418796 -0.021337 6 H -0.001440 0.003403 -0.001440 -0.021337 -0.021337 0.418796 7 B 0.417380 0.417380 0.417380 -0.017555 -0.017555 -0.017555 8 N -0.027570 -0.027570 -0.027570 0.338576 0.338576 0.338576 7 8 1 H 0.417380 -0.027570 2 H 0.417380 -0.027570 3 H 0.417380 -0.027570 4 H -0.017555 0.338576 5 H -0.017555 0.338576 6 H -0.017555 0.338576 7 B 3.582194 0.182975 8 N 0.182975 6.475534 Mulliken charges: 1 1 H -0.116943 2 H -0.116943 3 H -0.116943 4 H 0.302334 5 H 0.302334 6 H 0.302334 7 B 0.035357 8 N -0.591528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315474 8 N 0.315474 Electronic spatial extent (au): = 117.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5632 Tot= 5.5632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5722 YY= -15.5722 ZZ= -16.1131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1803 YY= 0.1803 ZZ= -0.3606 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5924 ZZZ= 18.3776 XYY= 0.0000 XXY= -1.5924 XXZ= 8.1070 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1070 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2829 YYYY= -34.2829 ZZZZ= -106.6931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7841 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4276 XXZZ= -23.5154 YYZZ= -23.5154 XXYZ= -0.7841 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044236574414D+01 E-N=-2.729725339957D+02 KE= 8.236820711604D+01 Symmetry A' KE= 7.822532128825D+01 Symmetry A" KE= 4.142885827790D+00 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CCL216|13 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Opt||0,1 |H,1.0138676816,-0.5853567784,-1.24694844|H,-1.0138676816,-0.585356778 4,-1.24694844|H,0.,1.1707135584,-1.24694844|H,-0.8234267459,0.47540565 39,1.0907040153|H,0.,-0.9508113062,1.0907040153|H,0.8234267459,0.47540 56539,1.0907040153|B,0.,0.0000000006,-0.941976131|N,0.,0.0000000006,0. 7259161137||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246902|RMSD=1. 043e-009|RMSF=4.980e-005|Dipole=0.,0.,2.1887437|Quadrupole=0.1340604,0 .1340604,-0.2681207,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun May 13 11:23:29 2018.