Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6744. 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 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3BH3\SA0138_Nh3Bh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- NH3-BH3 Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.76209 1.22144 -2.13106 H -2.76239 2.73471 -1.2575 H -1.33558 1.72611 -1.25731 H -2.56241 1.50451 0.87365 H -3.98892 0.99984 -0.0001 H -2.56211 -0.00875 0.0001 N -2.91892 1. 0. B -2.40558 1.72596 -1.2574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.07 estimate D2E/DX2 ! ! R2 R(2,8) 1.07 estimate D2E/DX2 ! ! R3 R(3,8) 1.07 estimate D2E/DX2 ! ! R4 R(4,7) 1.07 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.4713 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.4713 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.4712 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.4712 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 -2.762090 1.221444 -2.131056 2 1 0 -2.762391 2.734710 -1.257503 3 1 0 -1.335577 1.726113 -1.257307 4 1 0 -2.562405 1.504512 0.873651 5 1 0 -3.988919 0.999844 -0.000098 6 1 0 -2.562105 -0.008754 0.000098 7 7 0 -2.918919 1.000000 0.000000 8 5 0 -2.405577 1.725956 -1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 3.024610 2.468845 2.468846 0.000000 5 H 2.468845 2.468845 3.024610 1.747303 0.000000 6 H 2.468846 3.024610 2.468846 1.747303 1.747303 7 N 2.148263 2.148263 2.148263 1.070000 1.070000 8 B 1.070000 1.070000 1.070000 2.148263 2.148263 6 7 8 6 H 0.000000 7 N 1.070000 0.000000 8 B 2.148263 1.540000 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 -1.008806 -1.212222 2 1 0 -0.873651 0.504403 -1.212222 3 1 0 0.873651 0.504403 -1.212222 4 1 0 0.000000 1.008806 1.041111 5 1 0 -0.873651 -0.504403 1.041111 6 1 0 0.873651 -0.504403 1.041111 7 7 0 0.000000 0.000000 0.684444 8 5 0 0.000000 0.000000 -0.855556 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231548 19.8877549 19.8877549 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 42.3267005643 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= 6.29D-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=2594141. 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) = -83.1815804428 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0056 ********************************************************************** 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) (A2) (E) (E) (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 -- -14.42400 -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 0.22697 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49301 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00146 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 -- 2.08956 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 0.736461 -0.016947 -0.016947 0.005235 -0.002696 -0.002696 2 H -0.016947 0.736461 -0.016947 -0.002696 -0.002696 0.005235 3 H -0.016947 -0.016947 0.736461 -0.002696 0.005235 -0.002696 4 H 0.005235 -0.002696 -0.002696 0.435373 -0.021025 -0.021025 5 H -0.002696 -0.002696 0.005235 -0.021025 0.435373 -0.021025 6 H -0.002696 0.005235 -0.002696 -0.021025 -0.021025 0.435373 7 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 8 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 7 8 1 H -0.029759 0.427829 2 H -0.029759 0.427829 3 H -0.029759 0.427829 4 H 0.332811 -0.029717 5 H 0.332811 -0.029717 6 H 0.332811 -0.029717 7 N 6.407333 0.235408 8 B 0.235408 3.628141 Mulliken charges: 1 1 H -0.100479 2 H -0.100479 3 H -0.100479 4 H 0.303740 5 H 0.303740 6 H 0.303740 7 N -0.551897 8 B -0.057886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.359324 8 B -0.359324 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= -14.7260 YY= -14.7260 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= 0.0000 YYY= 1.7542 ZZZ= 14.8890 XYY= 0.0000 XXY= -1.7542 XXZ= 7.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3623 YYYY= -29.3623 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.0692 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= -1.0692 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.232670056432D+01 E-N=-2.770791943836D+02 KE= 8.271474426450D+01 Symmetry A' KE= 7.850248260984D+01 Symmetry A" KE= 4.212261654659D+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 -0.032454759 -0.045925352 -0.067777749 2 1 -0.032480128 0.081651007 0.005867454 3 1 0.087807932 -0.003379143 0.005883972 4 1 -0.015563135 -0.022021537 -0.026352795 5 1 0.037085690 -0.003395578 0.005894971 6 1 -0.015574241 0.033829079 0.005887739 7 7 -0.018529760 -0.026204343 0.045387675 8 5 -0.010291600 -0.014554134 0.025208733 ------------------------------------------------------------------- Cartesian Forces: Max 0.087807932 RMS 0.036272686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087807978 RMS 0.032319539 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=-6.83623373D-02 EMin= 3.69149266D-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)= 0.06241335 RMS(Int)= 0.00097789 Iteration 2 RMS(Cart)= 0.00138371 RMS(Int)= 0.00017422 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 6.14D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R2 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R3 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R4 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A2 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A3 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A4 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A5 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A6 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A7 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A8 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A9 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A10 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A11 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A12 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 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 0.087808 0.000450 NO RMS Force 0.032320 0.000300 NO Maximum Displacement 0.163036 0.001800 NO RMS Displacement 0.062100 0.001200 NO Predicted change in Energy=-3.501598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.792247 1.178770 -2.199771 2 1 0 -2.792572 2.815547 -1.254918 3 1 0 -1.249302 1.724628 -1.254706 4 1 0 -2.590237 1.465140 0.874064 5 1 0 -3.961419 0.980047 0.034205 6 1 0 -2.589948 0.010571 0.034393 7 7 0 -2.924805 0.991677 0.014417 8 5 0 -2.397453 1.737444 -1.277303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889917 0.000000 3 H 1.889917 1.889917 0.000000 4 H 3.093748 2.529250 2.529250 0.000000 5 H 2.529250 2.529250 3.093748 1.679529 0.000000 6 H 2.529250 3.093748 2.529250 1.679529 1.679529 7 N 2.226028 2.226028 2.226028 1.036869 1.036869 8 B 1.148445 1.148445 1.148445 2.177084 2.177084 6 7 8 6 H 0.000000 7 N 1.036869 0.000000 8 B 2.177084 1.582027 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 -1.091144 -1.238628 2 1 0 -0.944959 0.545572 -1.238628 3 1 0 0.944959 0.545572 -1.238628 4 1 0 0.000000 0.969677 1.068815 5 1 0 -0.839765 -0.484838 1.068815 6 1 0 0.839765 -0.484838 1.068815 7 7 0 0.000000 0.000000 0.701631 8 5 0 0.000000 0.000000 -0.880396 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4429780 18.9025891 18.9025891 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 41.5283780046 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= 8.69D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3BH3\SA0138_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=2594141. 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) = -83.2161225079 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.013257491 -0.018759194 -0.022961988 2 1 -0.013267040 0.029261924 0.004758862 3 1 0.032010684 -0.002744342 0.004765079 4 1 -0.005749393 -0.008135430 -0.010502468 5 1 0.014326760 -0.001032943 0.001794313 6 1 -0.005753628 0.013161636 0.001791556 7 7 -0.009590885 -0.013563200 0.023492370 8 5 0.001280992 0.001811549 -0.003137724 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010684 RMS 0.013898436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126877 RMS 0.012421952 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 --- 0.16129 0.27661 0.37130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38480 RFO step: Lambda=-1.64813423D-03 EMin= 3.69149266D-03 Quartic linear search produced a step of 0.80872. Iteration 1 RMS(Cart)= 0.05500775 RMS(Int)= 0.00232064 Iteration 2 RMS(Cart)= 0.00288794 RMS(Int)= 0.00097230 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097227 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097227 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R2 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R3 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R4 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R5 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R6 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R7 2.98960 0.02030 0.06423 0.04065 0.10488 3.09447 A1 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A2 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A3 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A4 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A5 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A6 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A7 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A8 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A9 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A10 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A11 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 A12 1.88802 -0.00544 -0.01829 -0.03511 -0.05526 1.83276 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 0.032127 0.000450 NO RMS Force 0.012422 0.000300 NO Maximum Displacement 0.136869 0.001800 NO RMS Displacement 0.054682 0.001200 NO Predicted change in Energy=-6.141069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.827368 1.129077 -2.245449 2 1 0 -2.827716 2.879944 -1.234737 3 1 0 -1.176874 1.712984 -1.234510 4 1 0 -2.610385 1.436636 0.868108 5 1 0 -3.936403 0.967521 0.055913 6 1 0 -2.610106 0.029978 0.056095 7 7 0 -2.927491 0.987877 0.020998 8 5 0 -2.381640 1.759807 -1.316036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021651 0.000000 3 H 2.021651 2.021651 0.000000 4 H 3.136225 2.559751 2.559751 0.000000 5 H 2.559751 2.559751 3.136225 1.624208 0.000000 6 H 2.559751 3.136225 2.559751 1.624208 1.624208 7 N 2.273047 2.273047 2.273047 1.009721 1.009721 8 B 1.208429 1.208429 1.208429 2.219740 2.219740 6 7 8 6 H 0.000000 7 N 1.009721 0.000000 8 B 2.219740 1.637525 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 -1.167201 -1.232937 2 1 0 -1.010826 0.583600 -1.232937 3 1 0 1.010826 0.583600 -1.232937 4 1 0 0.000000 0.937737 1.091960 5 1 0 -0.812104 -0.468869 1.091960 6 1 0 0.812104 -0.468869 1.091960 7 7 0 0.000000 0.000000 0.717546 8 5 0 0.000000 0.000000 -0.919979 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5644079 17.9789648 17.9789648 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 40.8588997396 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= 1.07D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3BH3\SA0138_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=2594141. 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) = -83.2242422824 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 -0.000305910 -0.000432897 -0.000722789 2 1 -0.000306164 0.000842313 0.000013343 3 1 0.000896195 -0.000007620 0.000013508 4 1 0.003399532 0.004810361 0.006213278 5 1 -0.008473917 0.000609805 -0.001059290 6 1 0.003402037 -0.007785160 -0.001057660 7 7 -0.000505892 -0.000715420 0.001239155 8 5 0.001894119 0.002678618 -0.004639546 ------------------------------------------------------------------- Cartesian Forces: Max 0.008473917 RMS 0.003271755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418203 RMS 0.003105270 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= 2.75D-01 DXNew= 8.4853D-01 8.2617D-01 Trust test= 1.32D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06613 0.06613 Eigenvalues --- 0.14723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23387 0.34130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42295 RFO step: Lambda=-7.35331894D-04 EMin= 3.69149266D-03 Quartic linear search produced a step of -0.02965. Iteration 1 RMS(Cart)= 0.00987315 RMS(Int)= 0.00006128 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002967 ClnCor: largest displacement from symmetrization is 5.79D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R2 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R3 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R4 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R5 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R6 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R7 3.09447 0.00653 -0.00311 0.02816 0.02505 3.11953 A1 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A2 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A3 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A4 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A5 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A6 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A7 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A8 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A9 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A10 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A11 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A12 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 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 0.008418 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.025377 0.001800 NO RMS Displacement 0.009859 0.001200 NO Predicted change in Energy=-3.769444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.827300 1.129171 -2.252029 2 1 0 -2.827650 2.885596 -1.238109 3 1 0 -1.171568 1.714932 -1.237882 4 1 0 -2.605970 1.442885 0.879144 5 1 0 -3.949832 0.967457 0.056019 6 1 0 -2.605686 0.017297 0.056204 7 7 0 -2.930124 0.984154 0.027446 8 5 0 -2.379854 1.762333 -1.320412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028069 0.000000 3 H 2.028069 2.028069 0.000000 4 H 3.154624 2.571637 2.571637 0.000000 5 H 2.571637 2.571637 3.154624 1.646066 0.000000 6 H 2.571637 3.154624 2.571637 1.646066 1.646066 7 N 2.286397 2.286397 2.286397 1.020245 1.020245 8 B 1.212029 1.212029 1.212029 2.234105 2.234105 6 7 8 6 H 0.000000 7 N 1.020245 0.000000 8 B 2.234105 1.650782 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 -1.170906 -1.239818 2 1 0 -1.014034 0.585453 -1.239818 3 1 0 1.014034 0.585453 -1.239818 4 1 0 0.000000 0.950357 1.095112 5 1 0 -0.823033 -0.475178 1.095112 6 1 0 0.823033 -0.475178 1.095112 7 7 0 0.000000 0.000000 0.724002 8 5 0 0.000000 0.000000 -0.926780 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991641 17.7328508 17.7328508 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 40.5593477035 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= 1.09D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3BH3\SA0138_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=2594141. 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) = -83.2246198817 A.U. after 9 cycles NFock= 9 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 0.000186068 0.000263364 0.000737689 2 1 0.000186273 -0.000770466 0.000140896 3 1 -0.000788495 -0.000081414 0.000140762 4 1 -0.000178078 -0.000252139 -0.001141391 5 1 0.001110163 0.000203611 -0.000352335 6 1 -0.000178349 0.001114444 -0.000352512 7 7 -0.001771980 -0.002505892 0.004340372 8 5 0.001434398 0.002028491 -0.003513482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340372 RMS 0.001484836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054678 RMS 0.000758240 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= -3.78D-04 DEPred=-3.77D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.3894D+00 1.4475D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13620 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20739 0.35572 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50030 RFO step: Lambda=-5.96916704D-05 EMin= 3.69149266D-03 Quartic linear search produced a step of 0.01564. Iteration 1 RMS(Cart)= 0.00210008 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 9.52D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R4 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R5 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R6 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R7 3.11953 0.00305 0.00039 0.01392 0.01432 3.13384 A1 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A2 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A3 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A4 1.87710 0.00036 0.00013 0.00270 0.00283 1.87993 A5 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A6 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A7 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A8 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A9 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A10 1.98225 0.00025 0.00001 0.00202 0.00203 1.98427 A11 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A12 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 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 0.003055 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.005900 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-2.988500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.827306 1.129163 -2.253096 2 1 0 -2.827655 2.886524 -1.238636 3 1 0 -1.170691 1.715236 -1.238408 4 1 0 -2.606208 1.442548 0.879942 5 1 0 -3.950246 0.967058 0.056710 6 1 0 -2.605924 0.016774 0.056894 7 7 0 -2.931374 0.982386 0.030509 8 5 0 -2.378579 1.764136 -1.323534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029149 0.000000 3 H 2.029149 2.029149 0.000000 4 H 3.156426 2.573417 2.573417 0.000000 5 H 2.573417 2.573417 3.156426 1.646281 0.000000 6 H 2.573417 3.156426 2.573417 1.646281 1.646281 7 N 2.290682 2.290682 2.290682 1.019323 1.019323 8 B 1.211871 1.211871 1.211871 2.238424 2.238424 6 7 8 6 H 0.000000 7 N 1.019323 0.000000 8 B 2.238424 1.658357 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 -1.171530 -1.241084 2 1 0 -1.014575 0.585765 -1.241084 3 1 0 1.014575 0.585765 -1.241084 4 1 0 0.000000 0.950481 1.095601 5 1 0 -0.823140 -0.475240 1.095601 6 1 0 0.823140 -0.475240 1.095601 7 7 0 0.000000 0.000000 0.727353 8 5 0 0.000000 0.000000 -0.931004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443616 17.6278610 17.6278610 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 40.5011681944 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: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3BH3\SA0138_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=2594141. 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) = -83.2246655816 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 0.000221406 0.000313352 0.000714796 2 1 0.000221623 -0.000775630 0.000086166 3 1 -0.000805147 -0.000049819 0.000086025 4 1 -0.000078518 -0.000111180 -0.000540087 5 1 0.000519564 0.000100407 -0.000173758 6 1 -0.000078644 0.000523273 -0.000173840 7 7 -0.000889575 -0.001258015 0.002178967 8 5 0.000889290 0.001257613 -0.002178270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178967 RMS 0.000845188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581491 RMS 0.000449534 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= -4.57D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.3894D+00 5.1129D-02 Trust test= 1.53D+00 RLast= 1.70D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08537 0.15461 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31657 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48551830D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13221 -1.13221 Iteration 1 RMS(Cart)= 0.00226613 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 4.01D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R4 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R5 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R6 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R7 3.13384 0.00158 0.01621 0.00020 0.01641 3.15025 A1 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A2 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A3 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A4 1.87993 0.00018 0.00320 0.00006 0.00326 1.88318 A5 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A6 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A7 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A8 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A9 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A10 1.98427 0.00018 0.00229 0.00057 0.00285 1.98712 A11 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 A12 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82601 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 0.001581 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.007442 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-2.141950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.827021 1.129566 -2.253101 2 1 0 -2.827371 2.886327 -1.238987 3 1 0 -1.170971 1.715438 -1.238759 4 1 0 -2.606276 1.442452 0.880605 5 1 0 -3.950719 0.966819 0.057125 6 1 0 -2.605993 0.016248 0.057310 7 7 0 -2.932661 0.980566 0.033660 8 5 0 -2.376971 1.766409 -1.327472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574166 2.574166 0.000000 5 H 2.574166 2.574166 3.157015 1.646776 0.000000 6 H 2.574166 3.157015 2.574166 1.646776 1.646776 7 N 2.294044 2.294044 2.294044 1.018421 1.018421 8 B 1.210332 1.210332 1.210332 2.243465 2.243465 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243465 1.667040 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 -1.171130 -1.241588 2 1 0 -1.014229 0.585565 -1.241588 3 1 0 1.014229 0.585565 -1.241588 4 1 0 0.000000 0.950767 1.095996 5 1 0 -0.823388 -0.475383 1.095996 6 1 0 0.823388 -0.475383 1.095996 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570261 17.5156660 17.5156660 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 40.4454331595 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: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3BH3\SA0138_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=2594141. 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) = -83.2246885640 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 0.000075974 0.000107515 0.000194208 2 1 0.000076040 -0.000221923 0.000004035 3 1 -0.000234578 -0.000002351 0.000003993 4 1 -0.000010924 -0.000015443 0.000050658 5 1 -0.000030441 -0.000022348 0.000038703 6 1 -0.000010920 -0.000036147 0.000038706 7 7 0.000018151 0.000025668 -0.000044459 8 5 0.000116697 0.000165030 -0.000285843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285843 RMS 0.000111699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233346 RMS 0.000082952 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=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3894D+00 6.1877D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08279 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19078 0.26637 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=-3.93696131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36774 -0.71871 0.35096 Iteration 1 RMS(Cart)= 0.00036950 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R2 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R3 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R4 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R5 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R6 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R7 3.15025 0.00010 0.00101 0.00034 0.00135 3.15160 A1 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A2 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A3 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A4 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A5 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A6 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A7 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A8 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A9 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A10 1.98712 0.00003 0.00034 -0.00003 0.00031 1.98744 A11 1.82601 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A12 1.82601 -0.00003 -0.00043 0.00004 -0.00039 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 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.048898D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,8) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,8) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,7) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(4,7,5) 107.8983 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8983 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0017 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8983 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0017 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0017 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8539 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8539 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.6224 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8539 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.6224 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.6224 -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 -2.827021 1.129566 -2.253101 2 1 0 -2.827371 2.886327 -1.238987 3 1 0 -1.170971 1.715438 -1.238759 4 1 0 -2.606276 1.442452 0.880605 5 1 0 -3.950719 0.966819 0.057125 6 1 0 -2.605993 0.016248 0.057310 7 7 0 -2.932661 0.980566 0.033660 8 5 0 -2.376971 1.766409 -1.327472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574166 2.574166 0.000000 5 H 2.574166 2.574166 3.157015 1.646776 0.000000 6 H 2.574166 3.157015 2.574166 1.646776 1.646776 7 N 2.294044 2.294044 2.294044 1.018421 1.018421 8 B 1.210332 1.210332 1.210332 2.243465 2.243465 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243465 1.667040 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 -1.171130 -1.241588 2 1 0 -1.014229 0.585565 -1.241588 3 1 0 1.014229 0.585565 -1.241588 4 1 0 0.000000 0.950767 1.095996 5 1 0 -0.823388 -0.475383 1.095996 6 1 0 0.823388 -0.475383 1.095996 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570261 17.5156660 17.5156660 ********************************************************************** 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 -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44172 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03972 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 0.003408 -0.001445 -0.001445 2 H -0.020019 0.766817 -0.020019 -0.001445 -0.001445 0.003408 3 H -0.020019 -0.020019 0.766817 -0.001445 0.003408 -0.001445 4 H 0.003408 -0.001445 -0.001445 0.418829 -0.021342 -0.021342 5 H -0.001445 -0.001445 0.003408 -0.021342 0.418829 -0.021342 6 H -0.001445 0.003408 -0.001445 -0.021342 -0.021342 0.418829 7 N -0.027581 -0.027581 -0.027581 0.338569 0.338569 0.338569 8 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 7 8 1 H -0.027581 0.417309 2 H -0.027581 0.417309 3 H -0.027581 0.417309 4 H 0.338569 -0.017585 5 H 0.338569 -0.017585 6 H 0.338569 -0.017585 7 N 6.475014 0.183207 8 B 0.183207 3.582430 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 N -0.591183 8 B 0.035191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315881 8 B -0.315881 Electronic spatial extent (au): = 117.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5932 ZZZ= 18.3895 XYY= 0.0000 XXY= -1.5932 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= -106.6649 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044543315947D+01 E-N=-2.729768456678D+02 KE= 8.236710220559D+01 Symmetry A' KE= 7.822464849010D+01 Symmetry A" KE= 4.142453715493D+00 1|1| IMPERIAL COLLEGE-SKCH-135-034|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SAA24 17|21-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||NH3-BH3 Optimisation||0,1|H,-2.8270213387,1.1295655084,- 2.2531014144|H,-2.8273706732,2.8863267518,-1.2389868874|H,-1.170971294 8,1.7154384097,-1.2387594317|H,-2.606276269,1.4424516842,0.880605135|H ,-3.9507185055,0.9668185495,0.0571250664|H,-2.6059926664,0.0162483978, 0.0573097233|N,-2.9326610147,0.9805663678,0.0336602691|B,-2.3769713942 ,1.7664093141,-1.3274722984||Version=EM64W-G09RevD.01|State=1-A1|HF=-8 3.2246886|RMSD=8.163e-009|RMSF=1.117e-004|Dipole=-0.7300462,-1.0324138 ,1.7882098|Quadrupole=0.0892541,0.0446294,-0.1338835,-0.0631138,0.1093 173,0.1545939|PG=C03V [C3(B1N1),3SGV(H2)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 15:03:51 2019.