Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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 12-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=2,38=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=2,38=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; ------------------- BH3NH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.0449 -1.22865 H 0.90491 -0.52245 -1.22865 H -0.90491 -0.52245 -1.22865 H 0. -1.04472 1.06221 H 0.90476 0.52236 1.06221 H -0.90476 0.52236 1.06221 N 0. 0. 0.66671 B 0. 0. -0.83354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.1171 estimate D2E/DX2 ! ! R5 R(5,7) 1.1171 estimate D2E/DX2 ! ! R6 R(6,7) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1784 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1784 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.735 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1784 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.735 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.735 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.2011 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.2011 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7133 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.2011 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7133 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7133 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 180.0 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 180.0 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -180.0 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 0.000000 1.044897 -1.228647 2 1 0 0.904908 -0.522449 -1.228647 3 1 0 -0.904908 -0.522449 -1.228647 4 1 0 0.000000 -1.044721 1.062210 5 1 0 0.904755 0.522361 1.062210 6 1 0 -0.904755 0.522361 1.062210 7 7 0 0.000000 0.000000 0.666713 8 5 0 0.000000 0.000000 -0.833537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809815 0.000000 3 H 1.809815 1.809815 0.000000 4 H 3.100730 2.517866 2.517866 0.000000 5 H 2.517866 2.517866 3.100730 1.809510 0.000000 6 H 2.517866 3.100730 2.517866 1.809510 1.809510 7 N 2.164301 2.164301 2.164301 1.117076 1.117076 8 B 1.117104 1.117104 1.117104 2.164554 2.164554 6 7 8 6 H 0.000000 7 N 1.117076 0.000000 8 B 2.164554 1.500250 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 -1.044897 -1.228647 2 1 0 -0.904908 0.522449 -1.228647 3 1 0 0.904908 0.522449 -1.228647 4 1 0 0.000000 1.044721 1.062210 5 1 0 -0.904755 -0.522361 1.062210 6 1 0 0.904755 -0.522361 1.062210 7 7 0 0.000000 0.000000 0.666713 8 5 0 0.000000 0.000000 -0.833537 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5608547 20.0979886 20.0979886 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7281850977 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= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.1837057455 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 ********************************************************************** 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) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43760 -6.62436 -0.92393 -0.52661 -0.52661 Alpha occ. eigenvalues -- -0.51888 -0.36533 -0.25521 -0.25521 Alpha virt. eigenvalues -- -0.00028 0.06733 0.06733 0.23254 0.24783 Alpha virt. eigenvalues -- 0.24783 0.29803 0.45127 0.45127 0.49992 Alpha virt. eigenvalues -- 0.67094 0.69321 0.69321 0.73656 0.75668 Alpha virt. eigenvalues -- 0.75668 0.86742 0.97682 0.97682 1.13698 Alpha virt. eigenvalues -- 1.20117 1.20117 1.43830 1.58539 1.58539 Alpha virt. eigenvalues -- 1.78217 1.94187 1.94187 1.95630 2.01287 Alpha virt. eigenvalues -- 2.01287 2.12758 2.25390 2.25390 2.34312 Alpha virt. eigenvalues -- 2.45723 2.45723 2.58037 2.68557 2.73408 Alpha virt. eigenvalues -- 2.73408 2.87492 2.87492 2.94155 3.25582 Alpha virt. eigenvalues -- 3.25582 3.28271 3.48949 3.48949 3.63266 Alpha virt. eigenvalues -- 4.07187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748049 -0.017988 -0.017988 0.005359 -0.003238 -0.003238 2 H -0.017988 0.748049 -0.017988 -0.003238 -0.003238 0.005359 3 H -0.017988 -0.017988 0.748049 -0.003238 0.005359 -0.003238 4 H 0.005359 -0.003238 -0.003238 0.454244 -0.021400 -0.021400 5 H -0.003238 -0.003238 0.005359 -0.021400 0.454244 -0.021400 6 H -0.003238 0.005359 -0.003238 -0.021400 -0.021400 0.454244 7 N -0.028915 -0.028915 -0.028915 0.321676 0.321676 0.321676 8 B 0.422631 0.422631 0.422631 -0.033102 -0.033102 -0.033102 7 8 1 H -0.028915 0.422631 2 H -0.028915 0.422631 3 H -0.028915 0.422631 4 H 0.321676 -0.033102 5 H 0.321676 -0.033102 6 H 0.321676 -0.033102 7 N 6.402932 0.250723 8 B 0.250723 3.638020 Mulliken charges: 1 1 H -0.104674 2 H -0.104674 3 H -0.104674 4 H 0.301097 5 H 0.301097 6 H 0.301097 7 N -0.531939 8 B -0.057330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371353 8 B -0.371353 Electronic spatial extent (au): = 109.4352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6590 Tot= 5.6590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9509 YY= -14.9509 ZZ= -16.1906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4132 YY= 0.4132 ZZ= -0.8264 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9449 ZZZ= 15.6046 XYY= 0.0000 XXY= -1.9449 XXZ= 7.5287 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5287 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3540 YYYY= -31.3540 ZZZZ= -95.5929 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2089 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4513 XXZZ= -20.6859 YYZZ= -20.6859 XXYZ= -1.2089 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172818509765D+01 E-N=-2.756684714956D+02 KE= 8.241646843893D+01 Symmetry A' KE= 7.832415872068D+01 Symmetry A" KE= 4.092309718249D+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 0.000000000 0.052319936 -0.011225594 2 1 0.045310393 -0.026159968 -0.011225594 3 1 -0.045310393 -0.026159968 -0.011225594 4 1 0.000000000 0.058002025 -0.015294293 5 1 -0.050231227 -0.029001012 -0.015294293 6 1 0.050231227 -0.029001013 -0.015294293 7 7 0.000000000 0.000000000 0.096567084 8 5 0.000000000 0.000000000 -0.017007422 ------------------------------------------------------------------- Cartesian Forces: Max 0.096567084 RMS 0.034760534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059660003 RMS 0.028222590 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 --- 0.00895 0.05925 0.05925 0.05928 0.05928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31862 0.32351 RFO step: Lambda=-6.00616689D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.06057481 RMS(Int)= 0.00109675 Iteration 2 RMS(Cart)= 0.00154686 RMS(Int)= 0.00020219 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020219 ClnCor: largest displacement from symmetrization is 7.74D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R2 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R3 2.11102 0.05291 0.00000 0.10349 0.10349 2.21451 R4 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R5 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R6 2.11097 -0.05966 0.00000 -0.11668 -0.11668 1.99429 R7 2.83506 0.05068 0.00000 0.09786 0.09786 2.93293 A1 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A2 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A3 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A4 1.88807 -0.00657 0.00000 -0.02211 -0.02232 1.86575 A5 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A6 1.93269 0.00628 0.00000 0.02115 0.02093 1.95362 A7 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A8 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A9 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A10 1.88847 0.00844 0.00000 0.02841 0.02803 1.91649 A11 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 A12 1.93231 -0.00808 0.00000 -0.02719 -0.02757 1.90474 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 0.059660 0.000015 NO RMS Force 0.028223 0.000010 NO Maximum Displacement 0.124313 0.000060 NO RMS Displacement 0.060096 0.000040 NO Predicted change in Energy=-3.071294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.107130 -1.247179 2 1 0 0.958803 -0.553565 -1.247179 3 1 0 -0.958803 -0.553565 -1.247179 4 1 0 0.000000 -0.978938 1.083173 5 1 0 0.847785 0.489469 1.083173 6 1 0 -0.847785 0.489469 1.083173 7 7 0 0.000000 0.000000 0.688961 8 5 0 0.000000 0.000000 -0.863077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917606 0.000000 3 H 1.917606 1.917606 0.000000 4 H 3.127654 2.555540 2.555540 0.000000 5 H 2.555540 2.555540 3.127654 1.695570 0.000000 6 H 2.555540 3.127654 2.555540 1.695570 1.695570 7 N 2.230331 2.230331 2.230331 1.055330 1.055330 8 B 1.171867 1.171867 1.171867 2.178579 2.178579 6 7 8 6 H 0.000000 7 N 1.055330 0.000000 8 B 2.178579 1.552038 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 -1.107130 -1.248031 2 1 0 -0.958803 0.553565 -1.248031 3 1 0 0.958803 0.553565 -1.248031 4 1 0 0.000000 0.978938 1.082321 5 1 0 -0.847785 -0.489469 1.082321 6 1 0 0.847785 -0.489469 1.082321 7 7 0 0.000000 0.000000 0.688110 8 5 0 0.000000 0.000000 -0.863928 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5326605 19.1463090 19.1463090 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3772786522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 9.14D-03 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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2156833507 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0098 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 0.000000000 0.020421733 -0.000950118 2 1 0.017685740 -0.010210867 -0.000950118 3 1 -0.017685740 -0.010210867 -0.000950118 4 1 0.000000000 0.024543652 -0.008851431 5 1 -0.021255426 -0.012271826 -0.008851431 6 1 0.021255426 -0.012271826 -0.008851431 7 7 0.000000000 0.000000000 0.054477273 8 5 0.000000000 0.000000000 -0.025072625 ------------------------------------------------------------------- Cartesian Forces: Max 0.054477273 RMS 0.016946577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027922980 RMS 0.012287469 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= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05713 0.05713 0.06209 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16273 0.28458 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.31995 0.34159 RFO step: Lambda=-1.86714396D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70740. Iteration 1 RMS(Cart)= 0.04352774 RMS(Int)= 0.00174679 Iteration 2 RMS(Cart)= 0.00177120 RMS(Int)= 0.00084991 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00084990 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084990 ClnCor: largest displacement from symmetrization is 4.54D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R2 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R3 2.21451 0.01961 0.07321 -0.01244 0.06077 2.27527 R4 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R5 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R6 1.99429 -0.02607 -0.08254 -0.00710 -0.08964 1.90464 R7 2.93293 0.02792 0.06923 0.03629 0.10552 3.03845 A1 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A2 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A3 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A4 1.86575 -0.00095 -0.01579 0.02015 0.00422 1.86997 A5 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A6 1.95362 0.00088 0.01481 -0.01855 -0.00390 1.94973 A7 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A8 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A9 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A10 1.91649 0.00642 0.01982 0.03064 0.04851 1.96500 A11 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 A12 1.90474 -0.00650 -0.01950 -0.03103 -0.05223 1.85250 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 0.027923 0.000015 NO RMS Force 0.012287 0.000010 NO Maximum Displacement 0.093415 0.000060 NO RMS Displacement 0.043663 0.000040 NO Predicted change in Energy=-8.208293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.156564 -1.236218 2 1 0 1.001614 -0.578282 -1.236218 3 1 0 -1.001614 -0.578282 -1.236218 4 1 0 0.000000 -0.936393 1.079218 5 1 0 0.810940 0.468197 1.079218 6 1 0 -0.810940 0.468197 1.079218 7 7 0 0.000000 0.000000 0.706371 8 5 0 0.000000 0.000000 -0.901505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003227 0.000000 3 H 2.003227 2.003227 0.000000 4 H 3.121172 2.548081 2.548081 0.000000 5 H 2.548081 2.548081 3.121172 1.621881 0.000000 6 H 2.548081 3.121172 2.548081 1.621881 1.621881 7 N 2.260817 2.260817 2.260817 1.007892 1.007892 8 B 1.204024 1.204024 1.204024 2.190912 2.190912 6 7 8 6 H 0.000000 7 N 1.007892 0.000000 8 B 2.190912 1.607876 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 -1.156564 -1.234333 2 1 0 -1.001614 0.578282 -1.234333 3 1 0 1.001614 0.578282 -1.234333 4 1 0 0.000000 0.936393 1.081103 5 1 0 -0.810940 -0.468197 1.081103 6 1 0 0.810940 -0.468197 1.081103 7 7 0 0.000000 0.000000 0.708256 8 5 0 0.000000 0.000000 -0.899620 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4815156 18.4338583 18.4338583 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2017132306 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= 1.03D-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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2234701102 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0090 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 0.000000000 0.003451321 0.000302306 2 1 0.002988932 -0.001725661 0.000302306 3 1 -0.002988932 -0.001725661 0.000302306 4 1 0.000000000 -0.009972792 0.002668662 5 1 0.008636691 0.004986396 0.002668662 6 1 -0.008636691 0.004986396 0.002668662 7 7 0.000000000 0.000000000 0.005382590 8 5 0.000000000 0.000000000 -0.014295495 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295495 RMS 0.004954281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013388578 RMS 0.004420415 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.79D-03 DEPred=-8.21D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4498D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05752 0.06735 0.06735 Eigenvalues --- 0.13994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25165 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.32665 0.45668 RFO step: Lambda=-1.64354889D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01597. Iteration 1 RMS(Cart)= 0.01456719 RMS(Int)= 0.00014317 Iteration 2 RMS(Cart)= 0.00018076 RMS(Int)= 0.00005206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005206 ClnCor: largest displacement from symmetrization is 4.58D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R2 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R3 2.27527 0.00323 -0.00097 0.01923 0.01826 2.29354 R4 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R5 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R6 1.90464 0.01025 0.00143 0.01902 0.02045 1.92509 R7 3.03845 0.01339 -0.00169 0.05238 0.05070 3.08914 A1 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A2 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A3 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A4 1.86997 0.00115 -0.00007 0.00598 0.00590 1.87587 A5 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A6 1.94973 -0.00106 0.00006 -0.00554 -0.00549 1.94423 A7 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A8 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A9 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A10 1.96500 0.00141 -0.00077 0.01325 0.01235 1.97736 A11 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 A12 1.85250 -0.00162 0.00083 -0.01527 -0.01453 1.83797 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 0.013389 0.000015 NO RMS Force 0.004420 0.000010 NO Maximum Displacement 0.034627 0.000060 NO RMS Displacement 0.014507 0.000040 NO Predicted change in Energy=-8.268000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170627 -1.240248 2 1 0 1.013793 -0.585313 -1.240248 3 1 0 -1.013793 -0.585313 -1.240248 4 1 0 0.000000 -0.948504 1.086521 5 1 0 0.821428 0.474252 1.086521 6 1 0 -0.821428 0.474252 1.086521 7 7 0 0.000000 0.000000 0.714875 8 5 0 0.000000 0.000000 -0.919828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027585 0.000000 3 H 2.027585 2.027585 0.000000 4 H 3.147152 2.563891 2.563891 0.000000 5 H 2.563891 2.563891 3.147152 1.642857 0.000000 6 H 2.563891 3.147152 2.563891 1.642857 1.642857 7 N 2.278788 2.278788 2.278788 1.018715 1.018715 8 B 1.213687 1.213687 1.213687 2.219256 2.219256 6 7 8 6 H 0.000000 7 N 1.018715 0.000000 8 B 2.219256 1.634704 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 -1.170627 -1.237126 2 1 0 -1.013793 0.585313 -1.237126 3 1 0 1.013793 0.585313 -1.237126 4 1 0 0.000000 0.948504 1.089643 5 1 0 -0.821428 -0.474252 1.089643 6 1 0 0.821428 -0.474252 1.089643 7 7 0 0.000000 0.000000 0.717997 8 5 0 0.000000 0.000000 -0.916706 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6342442 17.9774129 17.9774129 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 40.7241124877 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= 1.08D-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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2244527865 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0102 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 0.000000000 -0.001134075 0.000720772 2 1 -0.000982138 0.000567037 0.000720772 3 1 0.000982138 0.000567037 0.000720772 4 1 0.000000000 -0.000468462 -0.000244748 5 1 0.000405700 0.000234231 -0.000244748 6 1 -0.000405700 0.000234231 -0.000244748 7 7 0.000000000 0.000000000 0.007326250 8 5 0.000000000 0.000000000 -0.008754320 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754320 RMS 0.002385434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006592005 RMS 0.001350257 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-04 DEPred=-8.27D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2529D+00 2.3453D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11260 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16279 0.21350 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.37461 0.45687 RFO step: Lambda=-2.01147683D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27239. Iteration 1 RMS(Cart)= 0.00672735 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004361 ClnCor: largest displacement from symmetrization is 3.90D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R2 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R3 2.29354 -0.00128 0.00497 -0.00392 0.00106 2.29459 R4 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R5 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R6 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R7 3.08914 0.00659 0.01381 0.02573 0.03954 3.12868 A1 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A2 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A3 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A4 1.87587 0.00038 0.00161 0.00235 0.00395 1.87981 A5 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A6 1.94423 -0.00036 -0.00150 -0.00220 -0.00371 1.94053 A7 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A8 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A9 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A10 1.97736 0.00045 0.00336 0.00406 0.00732 1.98468 A11 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 A12 1.83797 -0.00054 -0.00396 -0.00488 -0.00892 1.82905 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 0.006592 0.000015 NO RMS Force 0.001350 0.000010 NO Maximum Displacement 0.024612 0.000060 NO RMS Displacement 0.006707 0.000040 NO Predicted change in Energy=-1.405131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.173980 -1.242957 2 1 0 1.016696 -0.586990 -1.242957 3 1 0 -1.016696 -0.586990 -1.242957 4 1 0 0.000000 -0.949972 1.090939 5 1 0 0.822700 0.474986 1.090939 6 1 0 -0.822700 0.474986 1.090939 7 7 0 0.000000 0.000000 0.722773 8 5 0 0.000000 0.000000 -0.932852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033393 0.000000 3 H 2.033393 2.033393 0.000000 4 H 3.155668 2.571477 2.571477 0.000000 5 H 2.571477 2.571477 3.155668 1.645400 0.000000 6 H 2.571477 3.155668 2.571477 1.645400 1.645400 7 N 2.289612 2.289612 2.289612 1.018819 1.018819 8 B 1.214246 1.214246 1.214246 2.235660 2.235660 6 7 8 6 H 0.000000 7 N 1.018819 0.000000 8 B 2.235660 1.655625 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 -1.173980 -1.239573 2 1 0 -1.016696 0.586990 -1.239573 3 1 0 1.016696 0.586990 -1.239573 4 1 0 0.000000 0.949972 1.094322 5 1 0 -0.822700 -0.474986 1.094322 6 1 0 0.822700 -0.474986 1.094322 7 7 0 0.000000 0.000000 0.726157 8 5 0 0.000000 0.000000 -0.929469 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2904405 17.6699824 17.6699824 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 40.5187647039 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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246394758 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.001713846 0.000477583 2 1 -0.001484234 0.000856923 0.000477583 3 1 0.001484234 0.000856923 0.000477583 4 1 0.000000000 -0.000003794 -0.000200462 5 1 0.000003286 0.000001897 -0.000200462 6 1 -0.000003286 0.000001897 -0.000200462 7 7 0.000000000 0.000000000 0.002828538 8 5 0.000000000 0.000000000 -0.003659900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659900 RMS 0.001136738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227153 RMS 0.000723576 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2529D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.19506 0.31859 0.31859 0.31862 Eigenvalues --- 0.31862 0.35037 0.47058 RFO step: Lambda=-3.46196383D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47687. Iteration 1 RMS(Cart)= 0.00359823 RMS(Int)= 0.00001703 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001633 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00050 -0.00545 -0.00494 2.28965 R4 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R5 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R6 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R7 3.12868 0.00223 0.01885 0.00223 0.02108 3.14976 A1 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A2 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A3 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A4 1.87981 0.00018 0.00188 0.00052 0.00240 1.88221 A5 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A6 1.94053 -0.00017 -0.00177 -0.00049 -0.00227 1.93826 A7 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A8 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A9 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A10 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A11 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A12 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82562 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 0.002227 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012338 0.000060 NO RMS Displacement 0.003598 0.000040 NO Predicted change in Energy=-3.613192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.172503 -1.244805 2 1 0 1.015417 -0.586252 -1.244805 3 1 0 -1.015417 -0.586252 -1.244805 4 1 0 0.000000 -0.950827 1.093421 5 1 0 0.823441 0.475414 1.093421 6 1 0 -0.823441 0.475414 1.093421 7 7 0 0.000000 0.000000 0.727400 8 5 0 0.000000 0.000000 -0.939382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030835 0.000000 3 H 2.030835 2.030835 0.000000 4 H 3.158454 2.575129 2.575129 0.000000 5 H 2.575129 2.575129 3.158454 1.646881 0.000000 6 H 2.575129 3.158454 2.575129 1.646881 1.646881 7 N 2.294418 2.294418 2.294418 1.018844 1.018844 8 B 1.211630 1.211630 1.211630 2.244183 2.244183 6 7 8 6 H 0.000000 7 N 1.018844 0.000000 8 B 2.244183 1.666781 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 -1.172503 -1.241512 2 1 0 -1.015417 0.586252 -1.241512 3 1 0 1.015417 0.586252 -1.241512 4 1 0 0.000000 0.950827 1.096713 5 1 0 -0.823441 -0.475414 1.096713 6 1 0 0.823441 -0.475414 1.096713 7 7 0 0.000000 0.000000 0.730692 8 5 0 0.000000 0.000000 -0.936089 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3495938 17.5133209 17.5133209 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 40.4320056017 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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.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=2594021. 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) = -83.2246844439 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000773437 0.000177956 2 1 -0.000669816 0.000386718 0.000177956 3 1 0.000669816 0.000386718 0.000177956 4 1 0.000000000 0.000247828 -0.000138970 5 1 -0.000214625 -0.000123914 -0.000138970 6 1 0.000214625 -0.000123914 -0.000138970 7 7 0.000000000 0.000000000 0.000529777 8 5 0.000000000 0.000000000 -0.000646736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773437 RMS 0.000343435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793319 RMS 0.000277211 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.61D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2529D+00 7.3997D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.18848 0.27781 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.48000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04866321D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22653 -0.22653 Iteration 1 RMS(Cart)= 0.00100475 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 1.53D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R4 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R5 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R7 3.14976 0.00011 0.00478 -0.00235 0.00242 3.15218 A1 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A2 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A3 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A4 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88267 A5 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A6 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A7 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A8 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A9 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A10 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A11 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A12 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 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 0.000793 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.002873 0.000060 NO RMS Displacement 0.001005 0.000040 NO Predicted change in Energy=-3.950925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.244965 2 1 0 1.014101 -0.585491 -1.244965 3 1 0 -1.014101 -0.585491 -1.244965 4 1 0 0.000000 -0.950759 1.093575 5 1 0 0.823381 0.475379 1.093575 6 1 0 -0.823381 0.475379 1.093575 7 7 0 0.000000 0.000000 0.728049 8 5 0 0.000000 0.000000 -0.940014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157619 1.646763 0.000000 6 H 2.574993 3.157619 2.574993 1.646763 1.646763 7 N 2.294337 2.294337 2.294337 1.018603 1.018603 8 B 1.210040 1.210040 1.210040 2.244867 2.244867 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244867 1.668063 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 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936798 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993465 17.4993465 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 40.4350383759 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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.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=2594021. 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) = -83.2246889170 A.U. after 7 cycles NFock= 7 Conv=0.16D-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 0.000000000 -0.000114494 0.000039847 2 1 -0.000099155 0.000057247 0.000039847 3 1 0.000099155 0.000057247 0.000039847 4 1 0.000000000 0.000097691 -0.000051278 5 1 -0.000084603 -0.000048846 -0.000051278 6 1 0.000084603 -0.000048846 -0.000051278 7 7 0.000000000 0.000000000 0.000055469 8 5 0.000000000 0.000000000 -0.000021175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114494 RMS 0.000059208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120841 RMS 0.000057094 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.47D-06 DEPred=-3.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 1.2529D+00 1.7691D-02 Trust test= 1.13D+00 RLast= 5.90D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08054 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.19827 0.23560 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.68872047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26830 -0.32537 0.05707 Iteration 1 RMS(Cart)= 0.00029307 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 3.93D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R2 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R3 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R4 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R5 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A2 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A3 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A4 1.88267 0.00001 -0.00002 0.00010 0.00009 1.88275 A5 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A9 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 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 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000501 0.000060 NO RMS Displacement 0.000293 0.000040 NO Predicted change in Energy=-1.604515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170731 -1.244706 2 1 0 1.013883 -0.585366 -1.244706 3 1 0 -1.013883 -0.585366 -1.244706 4 1 0 0.000000 -0.950664 1.093310 5 1 0 0.823299 0.475332 1.093310 6 1 0 -0.823299 0.475332 1.093310 7 7 0 0.000000 0.000000 0.727910 8 5 0 0.000000 0.000000 -0.939856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027766 0.000000 3 H 2.027766 2.027766 0.000000 4 H 3.156998 2.574435 2.574435 0.000000 5 H 2.574435 2.574435 3.156998 1.646599 0.000000 6 H 2.574435 3.156998 2.574435 1.646599 1.646599 7 N 2.293866 2.293866 2.293866 1.018469 1.018469 8 B 1.209771 1.209771 1.209771 2.244443 2.244443 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244443 1.667766 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 -1.170731 -1.241478 2 1 0 -1.013883 0.585366 -1.241478 3 1 0 1.013883 0.585366 -1.241478 4 1 0 0.000000 0.950664 1.096537 5 1 0 -0.823299 -0.475332 1.096537 6 1 0 0.823299 -0.475332 1.096537 7 7 0 0.000000 0.000000 0.731137 8 5 0 0.000000 0.000000 -0.936628 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934740 17.5060086 17.5060086 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 40.4421992697 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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.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=2594021. 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) = -83.2246890862 A.U. after 6 cycles NFock= 6 Conv=0.22D-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 0.000000000 -0.000001357 -0.000001992 2 1 -0.000001175 0.000000678 -0.000001992 3 1 0.000001175 0.000000678 -0.000001992 4 1 0.000000000 -0.000002814 -0.000003585 5 1 0.000002437 0.000001407 -0.000003585 6 1 -0.000002437 0.000001407 -0.000003585 7 7 0.000000000 0.000000000 -0.000000077 8 5 0.000000000 0.000000000 0.000016808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016808 RMS 0.000003885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010831 RMS 0.000003126 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.69D-07 DEPred=-1.60D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.15D-03 DXMaxT set to 7.45D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08148 0.15674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19194 0.23549 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96519 0.05489 -0.02778 0.00769 Iteration 1 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.36D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15162 -0.00001 -0.00009 -0.00001 -0.00010 3.15152 A1 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A2 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A3 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A4 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A5 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A6 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A7 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A8 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A9 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A11 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A12 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 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 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.099678D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170719 -1.244697 2 1 0 1.013873 -0.585360 -1.244697 3 1 0 -1.013873 -0.585360 -1.244697 4 1 0 0.000000 -0.950671 1.093288 5 1 0 0.823306 0.475336 1.093288 6 1 0 -0.823306 0.475336 1.093288 7 7 0 0.000000 0.000000 0.727903 8 5 0 0.000000 0.000000 -0.939808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156972 1.646611 0.000000 6 H 2.574406 3.156972 2.574406 1.646611 1.646611 7 N 2.293848 2.293848 2.293848 1.018470 1.018470 8 B 1.209769 1.209769 1.209769 2.244383 2.244383 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244383 1.667711 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 -1.170719 -1.241478 2 1 0 -1.013873 0.585360 -1.241478 3 1 0 1.013873 0.585360 -1.241478 4 1 0 0.000000 0.950671 1.096507 5 1 0 -0.823306 -0.475336 1.096507 6 1 0 0.823306 -0.475336 1.096507 7 7 0 0.000000 0.000000 0.731122 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939469 17.5068204 17.5068204 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 40.4427128509 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\pa2612\3rd year lab\NH3BH3\PA_NH3BH3_opt.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=2594021. 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) = -83.2246890875 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000000 0.000000606 -0.000000398 2 1 0.000000524 -0.000000303 -0.000000398 3 1 -0.000000524 -0.000000303 -0.000000398 4 1 0.000000000 -0.000000752 -0.000001767 5 1 0.000000651 0.000000376 -0.000001767 6 1 -0.000000651 0.000000376 -0.000001767 7 7 0.000000000 0.000000000 0.000003984 8 5 0.000000000 0.000000000 0.000002509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003984 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001844 RMS 0.000000907 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -1.23D-09 DEPred=-1.10D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.35D-04 DXMaxT set to 7.45D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08741 0.12726 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18646 0.23977 0.31859 0.31859 Eigenvalues --- 0.31862 0.31862 0.45227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.56528 -0.53314 -0.04662 0.01904 -0.00456 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 5. 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 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 -0.00002 0.00000 -0.00001 3.15150 A1 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A2 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A3 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A4 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A5 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A6 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 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 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-8.534243D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8749 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8749 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0239 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8749 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0239 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0239 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.874 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.874 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.874 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5972 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5972 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170719 -1.244697 2 1 0 1.013873 -0.585360 -1.244697 3 1 0 -1.013873 -0.585360 -1.244697 4 1 0 0.000000 -0.950671 1.093288 5 1 0 0.823306 0.475336 1.093288 6 1 0 -0.823306 0.475336 1.093288 7 7 0 0.000000 0.000000 0.727903 8 5 0 0.000000 0.000000 -0.939808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027745 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156972 1.646611 0.000000 6 H 2.574406 3.156972 2.574406 1.646611 1.646611 7 N 2.293848 2.293848 2.293848 1.018470 1.018470 8 B 1.209769 1.209769 1.209769 2.244383 2.244383 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244383 1.667711 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 -1.170719 -1.241478 2 1 0 -1.013873 0.585360 -1.241478 3 1 0 1.013873 0.585360 -1.241478 4 1 0 0.000000 0.950671 1.096507 5 1 0 -0.823306 -0.475336 1.096507 6 1 0 0.823306 -0.475336 1.096507 7 7 0 0.000000 0.000000 0.731122 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939469 17.5068204 17.5068204 ********************************************************************** 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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 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 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021358 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021358 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418943 7 N -0.027570 -0.027570 -0.027570 0.338531 0.338531 0.338531 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027570 0.417381 2 H -0.027570 0.417381 3 H -0.027570 0.417381 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475573 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 N -0.591428 8 B 0.035464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 Electronic spatial extent (au): = 117.9165 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= 0.0000 YYY= 1.5915 ZZZ= 18.3854 XYY= 0.0000 XXY= -1.5915 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= -106.6761 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044271285091D+01 E-N=-2.729731601657D+02 KE= 8.236808840168D+01 Symmetry A' KE= 7.822526420014D+01 Symmetry A" KE= 4.142824201535D+00 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PA2612|12 -Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||BH3NH3 optimisation||0,1|H,0.0000000041,1.1707193639,-1 .2446974175|H,1.0138727087,-0.5853596872,-1.2446974175|H,-1.0138727128 ,-0.58535968,-1.2446974175|H,-0.0000000033,-0.950671481,1.0932875525|H ,0.8233056539,0.4753357359,1.0932875525|H,-0.8233056505,0.4753357417,1 .0932875525|N,0.,-0.0000000011,0.7279031164|B,0.,-0.0000000011,-0.9398 079707||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=3.173e -009|RMSF=1.204e-006|Dipole=0.,0.,2.189303|Quadrupole=0.1325488,0.1325 488,-0.2650976,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 12:28:23 2014.