Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4060. 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. 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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 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_NH3BH3_opt.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 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.12973 -0.28897 0. H -0.12971 1.22424 0.87365 H -0.12971 1.22424 -0.87365 H -2.38305 0.21377 0.87267 H -2.38304 1.72867 0.00196 H -2.38305 0.21716 -0.87463 N -0.48638 0.71984 0. B -2.02638 0.71986 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4713 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 59.8889 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 179.8889 estimate D2E/DX2 ! ! D3 D(1,7,8,6) -60.1111 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.1111 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.8889 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.8889 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 179.8889 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -60.1111 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 59.8889 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 -0.129727 -0.288966 0.000000 2 1 0 -0.129708 1.224243 0.873652 3 1 0 -0.129708 1.224243 -0.873652 4 1 0 -2.383054 0.213772 0.872672 5 1 0 -2.383035 1.728672 0.001956 6 1 0 -2.383054 0.217160 -0.874628 7 7 0 -0.486381 0.719844 0.000000 8 5 0 -2.026381 0.719863 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747303 0.000000 4 H 2.468154 2.469538 3.024609 0.000000 5 H 3.024609 2.468154 2.469538 1.747303 0.000000 6 H 2.469539 3.024610 2.468154 1.747303 1.747303 7 N 1.070000 1.070000 1.070000 2.148263 2.148263 8 B 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 N 2.148263 0.000000 8 B 1.070000 1.540000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.775325 0.645414 1.041111 2 1 0 0.946608 0.348744 1.041111 3 1 0 -0.171283 -0.994158 1.041111 4 1 0 0.169355 0.994489 -1.212222 5 1 0 0.776575 -0.643910 -1.212222 6 1 0 -0.945930 -0.350579 -1.212222 7 7 0 0.000000 0.000000 0.684444 8 5 0 0.000000 0.000000 -0.855556 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231788 19.8877527 19.8877527 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3267006917 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= 4.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.1815797830 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22698 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49302 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00145 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08957 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435374 -0.021025 -0.021025 -0.002710 0.005235 -0.002682 2 H -0.021025 0.435374 -0.021025 -0.002682 -0.002710 0.005235 3 H -0.021025 -0.021025 0.435374 0.005235 -0.002682 -0.002710 4 H -0.002710 -0.002682 0.005235 0.736466 -0.016947 -0.016947 5 H 0.005235 -0.002710 -0.002682 -0.016947 0.736466 -0.016947 6 H -0.002682 0.005235 -0.002710 -0.016947 -0.016947 0.736466 7 N 0.332811 0.332811 0.332811 -0.029759 -0.029759 -0.029759 8 B -0.029716 -0.029716 -0.029716 0.427828 0.427828 0.427828 7 8 1 H 0.332811 -0.029716 2 H 0.332811 -0.029716 3 H 0.332811 -0.029716 4 H -0.029759 0.427828 5 H -0.029759 0.427828 6 H -0.029759 0.427828 7 N 6.407334 0.235406 8 B 0.235406 3.628131 Mulliken charges: 1 1 H 0.303739 2 H 0.303739 3 H 0.303739 4 H -0.100483 5 H -0.100483 6 H -0.100483 7 N -0.551896 8 B -0.057872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.359321 8 B -0.359321 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8572 YYY= -1.5305 ZZZ= 14.8890 XYY= -0.8572 XXY= 1.5305 XXZ= 7.1838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3622 YYYY= -29.3622 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.5254 YYYX= 0.0000 YYYZ= -0.9312 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= 0.9312 YYXZ= -0.5254 ZZXY= 0.0000 N-N= 4.232670069166D+01 E-N=-2.770792037974D+02 KE= 8.271474901835D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005948664 0.037230673 -0.000003549 2 1 -0.005949303 -0.018618301 -0.032240953 3 1 -0.005949478 -0.018612163 0.032244491 4 1 -0.022870519 -0.042659549 0.073581276 5 1 -0.022868961 0.085053503 0.000153743 6 1 -0.022870689 -0.042393282 -0.073735088 7 7 0.055592329 -0.000000682 0.000000228 8 5 0.030865285 -0.000000200 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.085053503 RMS 0.036273870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087812484 RMS 0.032320856 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 --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83674680D-02 EMin= 3.69149261D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06241136 RMS(Int)= 0.00097827 Iteration 2 RMS(Cart)= 0.00138422 RMS(Int)= 0.00017428 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017428 ClnCor: largest displacement from symmetrization is 1.37D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03708 0.00000 -0.06260 -0.06260 1.95940 R2 2.02201 -0.03708 0.00000 -0.06260 -0.06260 1.95940 R3 2.02201 -0.03708 0.00000 -0.06260 -0.06260 1.95940 R4 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R5 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R6 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A2 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A3 1.91063 0.00688 0.00000 0.02240 0.02214 1.93277 A4 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A5 1.91063 0.00688 0.00000 0.02240 0.02214 1.93277 A6 1.91063 0.00688 0.00000 0.02240 0.02214 1.93277 A7 1.91063 0.00686 0.00000 0.02236 0.02208 1.93271 A8 1.91063 0.00686 0.00000 0.02236 0.02208 1.93271 A9 1.91063 -0.00686 0.00000 -0.02236 -0.02263 1.88800 A10 1.91063 0.00686 0.00000 0.02236 0.02208 1.93271 A11 1.91063 -0.00686 0.00000 -0.02236 -0.02263 1.88800 A12 1.91063 -0.00686 0.00000 -0.02236 -0.02263 1.88800 D1 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D2 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D3 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D4 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D5 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 D6 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D7 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D8 -1.04914 0.00000 0.00000 0.00005 0.00005 -1.04909 D9 1.04526 0.00000 0.00000 0.00005 0.00005 1.04531 Item Value Threshold Converged? Maximum Force 0.087812 0.000450 NO RMS Force 0.032321 0.000300 NO Maximum Displacement 0.155606 0.001800 NO RMS Displacement 0.062098 0.001200 NO Predicted change in Energy=-3.501809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101561 -0.249842 -0.000025 2 1 0 -0.101543 1.204659 0.839781 3 1 0 -0.101543 1.204702 -0.839756 4 1 0 -2.408979 0.172483 0.943915 5 1 0 -2.408959 1.811015 0.002091 6 1 0 -2.408979 0.176106 -0.946007 7 7 0 -0.468729 0.719844 0.000000 8 5 0 -2.050755 0.719864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.679537 0.000000 3 H 1.679537 1.679537 0.000000 4 H 2.528549 2.529919 3.093739 0.000000 5 H 3.093739 2.528549 2.529919 1.889926 0.000000 6 H 2.529919 3.093739 2.528549 1.889926 1.889926 7 N 1.036871 1.036871 1.036871 2.226017 2.226017 8 B 2.177082 2.177082 2.177082 1.148445 1.148445 6 7 8 6 H 0.000000 7 N 2.226017 0.000000 8 B 1.148445 1.582026 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.969681 -0.000013 1.068809 2 1 0 0.484830 0.839775 1.068809 3 1 0 0.484852 -0.839762 1.068809 4 1 0 -0.547373 0.943922 -1.238615 5 1 0 1.091147 0.002078 -1.238615 6 1 0 -0.543774 -0.946000 -1.238615 7 7 0 0.000000 0.000000 0.701629 8 5 0 0.000000 0.000000 -0.880397 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4422749 18.9026791 18.9026791 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5283859176 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= 6.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940363 0.000000 0.000000 -0.340173 Ang= -39.77 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) 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 canonical form, NReq=2587087. 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) = -83.2161206187 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0083 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 -0.002831122 0.014202898 -0.000004578 2 1 -0.002831193 -0.007105289 -0.012297584 3 1 -0.002831196 -0.007097358 0.012302163 4 1 -0.005483763 -0.016052947 0.027692641 5 1 -0.005483024 0.032009087 0.000055953 6 1 -0.005483755 -0.015956048 -0.027748591 7 7 0.028810661 -0.000000303 -0.000000003 8 5 -0.003866609 -0.000000041 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.032009087 RMS 0.013901673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032122558 RMS 0.012422511 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= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16130 0.27658 0.37127 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38488 RFO step: Lambda=-1.65345590D-03 EMin= 3.69149273D-03 Quartic linear search produced a step of 0.80952. Iteration 1 RMS(Cart)= 0.05506144 RMS(Int)= 0.00232515 Iteration 2 RMS(Cart)= 0.00289327 RMS(Int)= 0.00097444 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00097441 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097441 ClnCor: largest displacement from symmetrization is 5.44D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95940 -0.01429 -0.05068 -0.00071 -0.05139 1.90801 R2 1.95940 -0.01428 -0.05068 -0.00071 -0.05139 1.90801 R3 1.95940 -0.01428 -0.05068 -0.00071 -0.05139 1.90801 R4 2.17025 0.03212 0.12000 -0.00656 0.11345 2.28369 R5 2.17025 0.03212 0.12000 -0.00656 0.11345 2.28369 R6 2.17025 0.03212 0.12000 -0.00656 0.11345 2.28369 R7 2.98960 0.02032 0.06429 0.04078 0.10507 3.09467 A1 1.88798 -0.00233 -0.01833 -0.00034 -0.01901 1.86897 A2 1.88798 -0.00233 -0.01833 -0.00034 -0.01901 1.86897 A3 1.93277 0.00223 0.01792 0.00032 0.01788 1.95065 A4 1.88798 -0.00233 -0.01833 -0.00034 -0.01901 1.86897 A5 1.93277 0.00223 0.01792 0.00033 0.01788 1.95065 A6 1.93277 0.00223 0.01792 0.00033 0.01788 1.95065 A7 1.93271 0.00517 0.01787 0.03341 0.04900 1.98171 A8 1.93271 0.00517 0.01787 0.03341 0.04900 1.98171 A9 1.88800 -0.00544 -0.01832 -0.03514 -0.05532 1.83269 A10 1.93271 0.00517 0.01787 0.03341 0.04900 1.98171 A11 1.88800 -0.00544 -0.01832 -0.03514 -0.05532 1.83269 A12 1.88800 -0.00544 -0.01832 -0.03514 -0.05532 1.83269 D1 1.04531 0.00000 0.00004 0.00099 0.00103 1.04633 D2 3.13970 0.00000 0.00004 0.00099 0.00103 3.14073 D3 -1.04909 0.00000 0.00004 0.00099 0.00103 -1.04806 D4 -1.04909 0.00000 0.00004 0.00099 0.00103 -1.04806 D5 1.04531 0.00000 0.00004 0.00099 0.00103 1.04633 D6 3.13970 0.00000 0.00004 0.00099 0.00103 3.14073 D7 3.13970 0.00000 0.00004 0.00099 0.00103 3.14073 D8 -1.04909 0.00000 0.00004 0.00099 0.00103 -1.04806 D9 1.04531 0.00000 0.00004 0.00098 0.00103 1.04633 Item Value Threshold Converged? Maximum Force 0.032123 0.000450 NO RMS Force 0.012423 0.000300 NO Maximum Displacement 0.143851 0.001800 NO RMS Displacement 0.054735 0.001200 NO Predicted change in Energy=-6.136932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.086264 -0.217866 -0.000585 2 1 0 -0.086247 1.188185 0.812369 3 1 0 -0.086247 1.189199 -0.811784 4 1 0 -2.411146 0.134727 1.010016 5 1 0 -2.411125 1.887138 0.001739 6 1 0 -2.411146 0.137739 -1.011755 7 7 0 -0.460626 0.719844 0.000000 8 5 0 -2.098254 0.719864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624153 0.000000 3 H 1.624153 1.624153 0.000000 4 H 2.559436 2.560077 3.136243 0.000000 5 H 3.136243 2.559436 2.560077 2.021773 0.000000 6 H 2.560077 3.136243 2.559436 2.021773 2.021773 7 N 1.009676 1.009676 1.009676 2.273108 2.273108 8 B 2.219783 2.219783 2.219783 1.208478 1.208478 6 7 8 6 H 0.000000 7 N 2.273108 0.000000 8 B 1.208478 1.637627 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.937705 -0.000574 1.091960 2 1 0 0.468356 0.812363 1.091960 3 1 0 0.469349 -0.811789 1.091960 4 1 0 -0.585129 1.010023 -1.232926 5 1 0 1.167270 0.001725 -1.232926 6 1 0 -0.582141 -1.011748 -1.232926 7 7 0 0.000000 0.000000 0.717586 8 5 0 0.000000 0.000000 -0.920041 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5609551 17.9775976 17.9775976 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8581935155 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) 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 canonical form, NReq=2587087. 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) = -83.2242423046 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0095 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 0.001677111 -0.008428517 -0.000007976 2 1 0.001677513 0.004207390 0.007303496 3 1 0.001677514 0.004221205 -0.007295519 4 1 -0.000277291 -0.000412100 0.000718795 5 1 -0.000277169 0.000828262 -0.000002381 6 1 -0.000277285 -0.000416235 -0.000716406 7 7 0.001493455 -0.000000003 -0.000000005 8 5 -0.005693848 -0.000000002 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428517 RMS 0.003281939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008449888 RMS 0.003113702 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= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2709D-01 Trust test= 1.32D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06614 0.06614 Eigenvalues --- 0.14719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16194 0.23383 0.34134 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42302 RFO step: Lambda=-7.37344906D-04 EMin= 3.69148357D-03 Quartic linear search produced a step of -0.03047. Iteration 1 RMS(Cart)= 0.00987737 RMS(Int)= 0.00006210 Iteration 2 RMS(Cart)= 0.00005616 RMS(Int)= 0.00003048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003048 ClnCor: largest displacement from symmetrization is 2.68D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90801 0.00845 0.00157 0.01839 0.01996 1.92797 R2 1.90801 0.00845 0.00157 0.01839 0.01996 1.92797 R3 1.90801 0.00845 0.00157 0.01839 0.01996 1.92797 R4 2.28369 0.00087 -0.00346 0.01018 0.00673 2.29042 R5 2.28369 0.00087 -0.00346 0.01018 0.00673 2.29042 R6 2.28369 0.00087 -0.00346 0.01018 0.00673 2.29042 R7 3.09467 0.00653 -0.00320 0.02818 0.02498 3.11964 A1 1.86897 0.00149 0.00058 0.00763 0.00819 1.87716 A2 1.86897 0.00149 0.00058 0.00763 0.00819 1.87716 A3 1.95065 -0.00138 -0.00054 -0.00706 -0.00763 1.94302 A4 1.86897 0.00149 0.00058 0.00763 0.00819 1.87716 A5 1.95065 -0.00138 -0.00054 -0.00706 -0.00763 1.94302 A6 1.95065 -0.00138 -0.00054 -0.00706 -0.00763 1.94302 A7 1.98171 -0.00006 -0.00149 0.00201 0.00059 1.98230 A8 1.98171 -0.00006 -0.00149 0.00201 0.00059 1.98230 A9 1.83269 0.00007 0.00169 -0.00246 -0.00072 1.83197 A10 1.98171 -0.00006 -0.00149 0.00201 0.00059 1.98230 A11 1.83269 0.00007 0.00169 -0.00246 -0.00072 1.83197 A12 1.83269 0.00007 0.00169 -0.00246 -0.00072 1.83197 D1 1.04633 0.00000 -0.00003 0.00038 0.00034 1.04668 D2 3.14073 0.00000 -0.00003 0.00038 0.00034 3.14107 D3 -1.04806 0.00000 -0.00003 0.00037 0.00034 -1.04772 D4 -1.04806 0.00000 -0.00003 0.00038 0.00034 -1.04772 D5 1.04633 0.00000 -0.00003 0.00038 0.00034 1.04668 D6 3.14073 0.00000 -0.00003 0.00038 0.00034 3.14107 D7 3.14073 0.00000 -0.00003 0.00038 0.00034 3.14107 D8 -1.04806 0.00000 -0.00003 0.00037 0.00034 -1.04772 D9 1.04633 0.00000 -0.00003 0.00037 0.00034 1.04668 Item Value Threshold Converged? Maximum Force 0.008450 0.000450 NO RMS Force 0.003114 0.000300 NO Maximum Displacement 0.023936 0.001800 NO RMS Displacement 0.009863 0.001200 NO Predicted change in Energy=-3.784017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.081702 -0.230532 -0.000791 2 1 0 -0.081685 1.194340 0.823441 3 1 0 -0.081685 1.195710 -0.822650 4 1 0 -2.416560 0.133029 1.013265 5 1 0 -2.416539 1.890801 0.001585 6 1 0 -2.416560 0.135775 -1.014850 7 7 0 -0.452741 0.719844 0.000000 8 5 0 -2.103586 0.719864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646092 0.000000 3 H 1.646092 1.646092 0.000000 4 H 2.571390 2.571781 3.154603 0.000000 5 H 3.154603 2.571390 2.571781 2.028117 0.000000 6 H 2.571781 3.154603 2.571390 2.028117 2.028117 7 N 1.020238 1.020238 1.020238 2.286404 2.286404 8 B 2.234114 2.234114 2.234114 1.212037 1.212037 6 7 8 6 H 0.000000 7 N 2.286404 0.000000 8 B 1.212037 1.650844 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.950371 -0.000779 1.095079 2 1 0 0.474511 0.823435 1.095079 3 1 0 0.475860 -0.822656 1.095079 4 1 0 -0.586827 1.013272 -1.239784 5 1 0 1.170933 0.001571 -1.239784 6 1 0 -0.584106 -1.014843 -1.239784 7 7 0 0.000000 0.000000 0.724028 8 5 0 0.000000 0.000000 -0.926816 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4961575 17.7322655 17.7322655 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5589227712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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 canonical form, NReq=2587087. 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) = -83.2246211324 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 -0.000754465 0.000913448 -0.000000465 2 1 -0.000754259 -0.000457047 -0.000790621 3 1 -0.000754259 -0.000456242 0.000791086 4 1 0.000417626 0.000349715 -0.000598231 5 1 0.000417707 -0.000693246 -0.000003616 6 1 0.000417631 0.000343443 0.000601854 7 7 0.005320653 -0.000000059 -0.000000004 8 5 -0.004310634 -0.000000013 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005320653 RMS 0.001486951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003057670 RMS 0.000759523 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-04 DEPred=-3.78D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.3910D+00 1.4493D-01 Trust test= 1.00D+00 RLast= 4.83D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05466 0.05466 0.06621 0.06621 Eigenvalues --- 0.13623 0.15635 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20753 0.35558 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50040 RFO step: Lambda=-5.98027604D-05 EMin= 3.69146393D-03 Quartic linear search produced a step of 0.01505. Iteration 1 RMS(Cart)= 0.00210472 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 2.43D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92797 -0.00113 0.00030 -0.00205 -0.00175 1.92622 R2 1.92797 -0.00113 0.00030 -0.00204 -0.00175 1.92622 R3 1.92797 -0.00113 0.00030 -0.00204 -0.00175 1.92622 R4 2.29042 -0.00078 0.00010 -0.00041 -0.00031 2.29011 R5 2.29042 -0.00078 0.00010 -0.00042 -0.00031 2.29011 R6 2.29042 -0.00078 0.00010 -0.00041 -0.00031 2.29011 R7 3.11964 0.00306 0.00038 0.01393 0.01431 3.13395 A1 1.87716 0.00036 0.00012 0.00271 0.00283 1.87999 A2 1.87716 0.00036 0.00012 0.00271 0.00283 1.87999 A3 1.94302 -0.00033 -0.00011 -0.00254 -0.00266 1.94036 A4 1.87716 0.00036 0.00012 0.00271 0.00283 1.87999 A5 1.94302 -0.00033 -0.00011 -0.00254 -0.00266 1.94036 A6 1.94302 -0.00033 -0.00011 -0.00254 -0.00266 1.94036 A7 1.98230 0.00025 0.00001 0.00202 0.00203 1.98433 A8 1.98230 0.00025 0.00001 0.00203 0.00203 1.98433 A9 1.83197 -0.00031 -0.00001 -0.00248 -0.00249 1.82948 A10 1.98230 0.00025 0.00001 0.00202 0.00203 1.98433 A11 1.83197 -0.00031 -0.00001 -0.00248 -0.00249 1.82948 A12 1.83197 -0.00031 -0.00001 -0.00248 -0.00249 1.82948 D1 1.04668 0.00000 0.00001 0.00038 0.00039 1.04706 D2 3.14107 0.00000 0.00001 0.00038 0.00039 3.14146 D3 -1.04772 0.00000 0.00001 0.00038 0.00039 -1.04733 D4 -1.04772 0.00000 0.00001 0.00038 0.00039 -1.04733 D5 1.04668 0.00000 0.00001 0.00038 0.00039 1.04706 D6 3.14107 0.00000 0.00001 0.00038 0.00039 3.14146 D7 3.14107 0.00000 0.00001 0.00038 0.00039 3.14146 D8 -1.04772 0.00000 0.00001 0.00038 0.00039 -1.04733 D9 1.04668 0.00000 0.00001 0.00038 0.00039 1.04706 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.007228 0.001800 NO RMS Displacement 0.002103 0.001200 NO Predicted change in Energy=-2.993635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080817 -0.230653 -0.001013 2 1 0 -0.080799 1.194209 0.823657 3 1 0 -0.080799 1.195963 -0.822645 4 1 0 -2.417421 0.132876 1.013889 5 1 0 -2.417399 1.891418 0.001406 6 1 0 -2.417421 0.135311 -1.015295 7 7 0 -0.448994 0.719844 0.000000 8 5 0 -2.107411 0.719864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646303 0.000000 3 H 1.646303 1.646303 0.000000 4 H 2.573305 2.573406 3.156392 0.000000 5 H 3.156392 2.573305 2.573406 2.029185 0.000000 6 H 2.573406 3.156392 2.573305 2.029185 2.029185 7 N 1.019314 1.019314 1.019314 2.290679 2.290679 8 B 2.238430 2.238430 2.238430 1.211872 1.211872 6 7 8 6 H 0.000000 7 N 2.290679 0.000000 8 B 1.211872 1.658417 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.950493 -0.001001 1.095565 2 1 0 0.474380 0.823651 1.095565 3 1 0 0.476113 -0.822650 1.095565 4 1 0 -0.586980 1.013896 -1.241043 5 1 0 1.171550 0.001392 -1.241043 6 1 0 -0.584570 -1.015288 -1.241043 7 7 0 0.000000 0.000000 0.727377 8 5 0 0.000000 0.000000 -0.931040 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4420043 17.6273703 17.6273703 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5008695517 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246669255 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 -0.000362220 0.000423995 0.000000448 2 1 -0.000362016 -0.000211541 -0.000367202 3 1 -0.000362015 -0.000212316 0.000366754 4 1 0.000362168 0.000365577 -0.000627754 5 1 0.000362233 -0.000726755 -0.000002577 6 1 0.000362173 0.000361104 0.000630338 7 7 0.002671729 -0.000000038 -0.000000003 8 5 -0.002672053 -0.000000027 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672053 RMS 0.000846252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585479 RMS 0.000450189 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= -4.58D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 1.3910D+00 5.1246D-02 Trust test= 1.53D+00 RLast= 1.71D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08543 0.15460 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19415 0.31625 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.49025633D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13487 -1.13487 Iteration 1 RMS(Cart)= 0.00227809 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 ClnCor: largest displacement from symmetrization is 2.47D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92622 -0.00053 -0.00198 0.00027 -0.00171 1.92451 R2 1.92622 -0.00053 -0.00198 0.00027 -0.00171 1.92451 R3 1.92622 -0.00053 -0.00198 0.00027 -0.00171 1.92451 R4 2.29011 -0.00079 -0.00036 -0.00256 -0.00292 2.28719 R5 2.29011 -0.00080 -0.00036 -0.00256 -0.00292 2.28719 R6 2.29011 -0.00079 -0.00036 -0.00256 -0.00292 2.28719 R7 3.13395 0.00159 0.01624 0.00020 0.01644 3.15039 A1 1.87999 0.00018 0.00321 0.00005 0.00325 1.88324 A2 1.87999 0.00018 0.00321 0.00005 0.00325 1.88324 A3 1.94036 -0.00017 -0.00302 -0.00005 -0.00307 1.93729 A4 1.87999 0.00018 0.00321 0.00005 0.00325 1.88324 A5 1.94036 -0.00017 -0.00302 -0.00005 -0.00307 1.93729 A6 1.94036 -0.00017 -0.00302 -0.00005 -0.00307 1.93729 A7 1.98433 0.00018 0.00230 0.00056 0.00285 1.98718 A8 1.98433 0.00018 0.00230 0.00057 0.00285 1.98718 A9 1.82948 -0.00023 -0.00283 -0.00070 -0.00354 1.82594 A10 1.98433 0.00018 0.00230 0.00056 0.00285 1.98718 A11 1.82948 -0.00023 -0.00283 -0.00070 -0.00354 1.82594 A12 1.82948 -0.00023 -0.00283 -0.00070 -0.00354 1.82594 D1 1.04706 0.00000 0.00044 -0.00005 0.00038 1.04745 D2 3.14146 0.00000 0.00044 -0.00005 0.00038 -3.14134 D3 -1.04733 0.00000 0.00044 -0.00006 0.00038 -1.04695 D4 -1.04733 0.00000 0.00044 -0.00005 0.00038 -1.04695 D5 1.04706 0.00000 0.00044 -0.00005 0.00038 1.04745 D6 3.14146 0.00000 0.00044 -0.00006 0.00038 -3.14134 D7 3.14146 0.00000 0.00044 -0.00005 0.00038 -3.14134 D8 -1.04733 0.00000 0.00044 -0.00006 0.00038 -1.04695 D9 1.04706 0.00000 0.00044 -0.00006 0.00038 1.04745 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.009135 0.001800 NO RMS Displacement 0.002278 0.001200 NO Predicted change in Energy=-2.148895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080200 -0.230936 -0.001233 2 1 0 -0.080182 1.194159 0.824012 3 1 0 -0.080182 1.196295 -0.822779 4 1 0 -2.417715 0.133233 1.013630 5 1 0 -2.417693 1.891015 0.001226 6 1 0 -2.417715 0.135357 -1.014856 7 7 0 -0.445129 0.719844 0.000000 8 5 0 -2.112245 0.719864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646793 1.646793 0.000000 4 H 2.574207 2.574020 3.156986 0.000000 5 H 3.156986 2.574207 2.574020 2.028487 0.000000 6 H 2.574020 3.156986 2.574207 2.028487 2.028487 7 N 1.018409 1.018409 1.018409 2.294047 2.294047 8 B 2.243486 2.243486 2.243486 1.210328 1.210328 6 7 8 6 H 0.000000 7 N 2.294047 0.000000 8 B 1.210328 1.667116 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.950775 -0.001222 1.095968 2 1 0 0.474330 0.824006 1.095968 3 1 0 0.476446 -0.822785 1.095968 4 1 0 -0.586623 1.013637 -1.241551 5 1 0 1.171147 0.001212 -1.241551 6 1 0 -0.584524 -1.014849 -1.241551 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4551341 17.5149435 17.5149435 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4450427684 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246899695 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.000053007 -0.000014512 0.000001163 2 1 0.000053204 0.000008321 0.000012193 3 1 0.000053206 0.000006306 -0.000013357 4 1 0.000081950 0.000110111 -0.000188453 5 1 0.000081998 -0.000218578 -0.000000969 6 1 0.000081953 0.000108426 0.000189428 7 7 -0.000056726 -0.000000026 -0.000000002 8 5 -0.000348593 -0.000000048 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348593 RMS 0.000111255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232200 RMS 0.000082627 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.30D-05 DEPred=-2.15D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.3910D+00 6.2058D-02 Trust test= 1.07D+00 RLast= 2.07D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05526 0.05526 0.06682 0.06682 Eigenvalues --- 0.08287 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19071 0.26644 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.90525833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36701 -0.71841 0.35141 Iteration 1 RMS(Cart)= 0.00037041 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000159 ClnCor: largest displacement from symmetrization is 2.51D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92451 0.00003 -0.00001 0.00006 0.00005 1.92456 R2 1.92451 0.00003 -0.00001 0.00006 0.00005 1.92456 R3 1.92451 0.00003 -0.00001 0.00006 0.00005 1.92456 R4 2.28719 -0.00023 -0.00096 -0.00005 -0.00101 2.28617 R5 2.28719 -0.00023 -0.00096 -0.00006 -0.00101 2.28617 R6 2.28719 -0.00023 -0.00096 -0.00005 -0.00101 2.28617 R7 3.15039 0.00010 0.00100 0.00034 0.00135 3.15174 A1 1.88324 -0.00004 0.00020 -0.00037 -0.00016 1.88308 A2 1.88324 -0.00004 0.00020 -0.00037 -0.00016 1.88308 A3 1.93729 0.00004 -0.00019 0.00035 0.00016 1.93745 A4 1.88324 -0.00004 0.00020 -0.00037 -0.00016 1.88308 A5 1.93729 0.00004 -0.00019 0.00035 0.00016 1.93745 A6 1.93729 0.00004 -0.00019 0.00035 0.00016 1.93745 A7 1.98718 0.00003 0.00033 -0.00003 0.00031 1.98749 A8 1.98718 0.00003 0.00033 -0.00003 0.00031 1.98749 A9 1.82594 -0.00003 -0.00042 0.00004 -0.00038 1.82555 A10 1.98718 0.00003 0.00033 -0.00003 0.00031 1.98749 A11 1.82594 -0.00003 -0.00042 0.00004 -0.00038 1.82555 A12 1.82594 -0.00003 -0.00042 0.00004 -0.00038 1.82555 D1 1.04745 0.00000 0.00001 -0.00006 -0.00005 1.04740 D2 -3.14134 0.00000 0.00001 -0.00006 -0.00005 -3.14139 D3 -1.04695 0.00000 0.00001 -0.00006 -0.00005 -1.04700 D4 -1.04695 0.00000 0.00001 -0.00005 -0.00005 -1.04700 D5 1.04745 0.00000 0.00001 -0.00006 -0.00005 1.04740 D6 -3.14134 0.00000 0.00001 -0.00006 -0.00005 -3.14139 D7 -3.14134 0.00000 0.00001 -0.00006 -0.00005 -3.14139 D8 -1.04695 0.00000 0.00001 -0.00006 -0.00005 -1.04700 D9 1.04745 0.00000 0.00001 -0.00006 -0.00005 1.04740 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.015840D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0184 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0184 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2103 -DE/DX = -0.0002 ! ! R5 R(5,8) 1.2103 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2103 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6671 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 107.9017 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.9017 -DE/DX = 0.0 ! ! A3 A(1,7,8) 110.9985 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.9017 -DE/DX = 0.0 ! ! A5 A(2,7,8) 110.9985 -DE/DX = 0.0 ! ! A6 A(3,7,8) 110.9985 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8571 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8571 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6184 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8571 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6184 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.6184 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 60.0143 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -179.9857 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) -59.9857 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9857 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0143 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9857 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -179.9857 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -59.9857 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 60.0143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080200 -0.230936 -0.001233 2 1 0 -0.080182 1.194159 0.824012 3 1 0 -0.080182 1.196295 -0.822779 4 1 0 -2.417715 0.133233 1.013630 5 1 0 -2.417693 1.891015 0.001226 6 1 0 -2.417715 0.135357 -1.014856 7 7 0 -0.445129 0.719844 0.000000 8 5 0 -2.112245 0.719864 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646793 1.646793 0.000000 4 H 2.574207 2.574020 3.156986 0.000000 5 H 3.156986 2.574207 2.574020 2.028487 0.000000 6 H 2.574020 3.156986 2.574207 2.028487 2.028487 7 N 1.018409 1.018409 1.018409 2.294047 2.294047 8 B 2.243486 2.243486 2.243486 1.210328 1.210328 6 7 8 6 H 0.000000 7 N 2.294047 0.000000 8 B 1.210328 1.667116 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.950775 -0.001222 1.095968 2 1 0 0.474330 0.824006 1.095968 3 1 0 0.476446 -0.822785 1.095968 4 1 0 -0.586623 1.013637 -1.241551 5 1 0 1.171147 0.001212 -1.241551 6 1 0 -0.584524 -1.014849 -1.241551 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4551341 17.5149435 17.5149435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41345 -6.67466 -0.94756 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26692 -0.26692 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45512 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66112 1.76056 1.76056 2.00500 2.08662 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27055 2.27055 2.29472 Alpha virt. eigenvalues -- 2.44318 2.44318 2.44814 2.69137 2.69137 Alpha virt. eigenvalues -- 2.72388 2.90693 2.90693 3.03973 3.16391 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418817 -0.021340 -0.021340 -0.001444 0.003408 -0.001446 2 H -0.021340 0.418817 -0.021340 -0.001446 -0.001444 0.003408 3 H -0.021340 -0.021340 0.418817 0.003408 -0.001446 -0.001444 4 H -0.001444 -0.001446 0.003408 0.766831 -0.020020 -0.020020 5 H 0.003408 -0.001444 -0.001446 -0.020020 0.766831 -0.020020 6 H -0.001446 0.003408 -0.001444 -0.020020 -0.020020 0.766831 7 N 0.338571 0.338571 0.338571 -0.027583 -0.027583 -0.027583 8 B -0.017583 -0.017583 -0.017583 0.417308 0.417308 0.417308 7 8 1 H 0.338571 -0.017583 2 H 0.338571 -0.017583 3 H 0.338571 -0.017583 4 H -0.027583 0.417308 5 H -0.027583 0.417308 6 H -0.027583 0.417308 7 N 6.475068 0.183188 8 B 0.183188 3.582386 Mulliken charges: 1 1 H 0.302357 2 H 0.302357 3 H 0.302357 4 H -0.117034 5 H -0.117034 6 H -0.117034 7 N -0.591223 8 B 0.035252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315850 8 B -0.315850 Electronic spatial extent (au): = 117.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5663 Tot= 5.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5752 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5932 YYY= 0.0058 ZZZ= 18.3883 XYY= 1.5932 XXY= -0.0058 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6676 XXXY= 0.0000 XXXZ= -0.7833 YYYX= 0.0000 YYYZ= 0.0034 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5155 YYZZ= -23.5155 XXYZ= -0.0034 YYXZ= 0.7833 ZZXY= 0.0000 N-N= 4.044504276845D+01 E-N=-2.729761256215D+02 KE= 8.236712153926D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP68|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DJK111| 10-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimi sation||0,1|H,-0.0802000408,-0.2309360296,-0.001233234|H,-0.0801824706 ,1.1941588867,0.8240122564|H,-0.080182373,1.1962949876,-0.8227788892|H ,-2.4177152376,0.1332328199,1.0136298577|H,-2.4176934778,1.8910150856, 0.0012260932|H,-2.4177151236,0.1353565738,-1.014856121|N,-0.4451292532 ,0.7198437902,0.0000000286|B,-2.112244965,0.719864386,-0.0000000435||V ersion=EM64W-G09RevD.01|State=1-A|HF=-83.22469|RMSD=8.185e-009|RMSF=1. 113e-004|Dipole=2.1899434,-0.0000271,0.|Quadrupole=-0.2679762,0.133988 1,0.1339881,0.000005,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 20:40:14 2013.