Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7172. 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 17-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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; ------------------------- CMBNH3BH3-SYM-C3V-OPTFREQ ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.00881 -1.04111 H -0.87365 -0.5044 -1.04111 H 0.87365 -0.5044 -1.04111 H 0. -1.0088 1.21222 H 0.87365 0.5044 1.21222 H -0.87365 0.5044 1.21222 N 0. 0. -0.68444 B 0. 0. 0.85556 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) 109.4712 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) 109.4712 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) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 60.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.008806 -1.041111 2 1 0 -0.873651 -0.504403 -1.041111 3 1 0 0.873651 -0.504403 -1.041111 4 1 0 0.000000 -1.008804 1.212222 5 1 0 0.873650 0.504402 1.212222 6 1 0 -0.873650 0.504402 1.212222 7 7 0 0.000000 0.000000 -0.684444 8 5 0 0.000000 0.000000 0.855556 --------------------------------------------------------------------- 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 3.024609 2.468845 2.468845 0.000000 5 H 2.468845 3.024609 2.468845 1.747300 0.000000 6 H 2.468845 2.468845 3.024609 1.747300 1.747300 7 N 1.070000 1.070000 1.070000 2.148262 2.148262 8 B 2.148263 2.148263 2.148263 1.069998 1.069998 6 7 8 6 H 0.000000 7 N 2.148262 0.000000 8 B 1.069998 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 1.041111 2 1 0 0.873651 -0.504403 1.041111 3 1 0 -0.873651 -0.504403 1.041111 4 1 0 0.000000 -1.008804 -1.212222 5 1 0 -0.873650 0.504402 -1.212222 6 1 0 0.873650 0.504402 -1.212222 7 7 0 0.000000 0.000000 0.684444 8 5 0 0.000000 0.000000 -0.855556 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1233116 19.8877593 19.8877593 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 42.3267173682 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) = -83.1815795410 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 0.87218 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 2.97289 2.97289 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58289 3.58289 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435373 -0.021025 -0.021025 0.005235 -0.002696 -0.002696 2 H -0.021025 0.435373 -0.021025 -0.002696 0.005235 -0.002696 3 H -0.021025 -0.021025 0.435373 -0.002696 -0.002696 0.005235 4 H 0.005235 -0.002696 -0.002696 0.736460 -0.016947 -0.016947 5 H -0.002696 0.005235 -0.002696 -0.016947 0.736460 -0.016947 6 H -0.002696 -0.002696 0.005235 -0.016947 -0.016947 0.736460 7 N 0.332811 0.332811 0.332811 -0.029759 -0.029759 -0.029759 8 B -0.029717 -0.029717 -0.029717 0.427829 0.427829 0.427829 7 8 1 H 0.332811 -0.029717 2 H 0.332811 -0.029717 3 H 0.332811 -0.029717 4 H -0.029759 0.427829 5 H -0.029759 0.427829 6 H -0.029759 0.427829 7 N 6.407333 0.235408 8 B 0.235408 3.628142 Mulliken charges: 1 1 H 0.303740 2 H 0.303740 3 H 0.303740 4 H -0.100479 5 H -0.100479 6 H -0.100479 7 N -0.551897 8 B -0.057887 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): = 107.7620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4877 Tot= 5.4877 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= 0.0000 YYY= 1.7542 ZZZ= 14.8890 XYY= 0.0000 XXY= -1.7542 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= 0.0000 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= 4.232671736820D+01 E-N=-2.770792330541D+02 KE= 8.271475104335D+01 Symmetry A' KE= 7.850248725468D+01 Symmetry A" KE= 4.212263788671D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.037232337 0.005948211 2 1 0.032244150 0.018616169 0.005948211 3 1 -0.032244150 0.018616169 0.005948211 4 1 0.000000000 -0.085049144 0.022873101 5 1 0.073654719 0.042524572 0.022873101 6 1 -0.073654719 0.042524572 0.022873101 7 7 0.000000000 0.000000000 -0.055588285 8 5 0.000000000 0.000000000 -0.030875650 ------------------------------------------------------------------- Cartesian Forces: Max 0.085049144 RMS 0.036273185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087809467 RMS 0.032319974 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=-6.83636540D-02 EMin= 3.69149263D-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)= 0.06241327 RMS(Int)= 0.00097789 Iteration 2 RMS(Cart)= 0.00138371 RMS(Int)= 0.00017421 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 9.72D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R2 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R3 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R4 2.02200 0.08781 0.00000 0.14824 0.14824 2.17024 R5 2.02200 0.08781 0.00000 0.14824 0.14824 2.17024 R6 2.02200 0.08781 0.00000 0.14824 0.14824 2.17024 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 1.93278 A4 1.91063 -0.00688 0.00000 -0.02240 -0.02265 1.88798 A5 1.91063 0.00688 0.00000 0.02240 0.02214 1.93278 A6 1.91063 0.00688 0.00000 0.02240 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.087809 0.000450 NO RMS Force 0.032320 0.000300 NO Maximum Displacement 0.155597 0.001800 NO RMS Displacement 0.062100 0.001200 NO Predicted change in Energy=-3.501658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.969677 -1.069284 2 1 0 -0.839765 -0.484839 -1.069284 3 1 0 0.839765 -0.484839 -1.069284 4 1 0 0.000000 -1.091143 1.238158 5 1 0 0.944957 0.545571 1.238158 6 1 0 -0.944957 0.545571 1.238158 7 7 0 0.000000 0.000000 -0.702101 8 5 0 0.000000 0.000000 0.879926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.679530 0.000000 3 H 1.679530 1.679530 0.000000 4 H 3.093747 2.529249 2.529249 0.000000 5 H 2.529249 3.093747 2.529249 1.889914 0.000000 6 H 2.529249 2.529249 3.093747 1.889914 1.889914 7 N 1.036869 1.036869 1.036869 2.226027 2.226027 8 B 2.177084 2.177084 2.177084 1.148443 1.148443 6 7 8 6 H 0.000000 7 N 2.226027 0.000000 8 B 1.148443 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 0.969677 1.068815 2 1 0 0.839765 -0.484839 1.068815 3 1 0 -0.839765 -0.484839 1.068815 4 1 0 0.000000 -1.091143 -1.238628 5 1 0 -0.944957 0.545571 -1.238628 6 1 0 0.944957 0.545571 -1.238628 7 7 0 0.000000 0.000000 0.701631 8 5 0 0.000000 0.000000 -0.880396 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4430876 18.9026000 18.9026000 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 41.5283919454 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.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) = -83.2161221683 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 0.000000000 -0.014197731 0.002823720 2 1 0.012295596 0.007098866 0.002823720 3 1 -0.012295596 0.007098866 0.002823720 4 1 0.000000000 -0.032013750 0.005486293 5 1 0.027724721 0.016006875 0.005486293 6 1 -0.027724721 0.016006875 0.005486293 7 7 0.000000000 0.000000000 -0.028772393 8 5 0.000000000 0.000000000 0.003842353 ------------------------------------------------------------------- Cartesian Forces: Max 0.032013750 RMS 0.013898741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032127774 RMS 0.012422243 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=-1.64819041D-03 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.80874. Iteration 1 RMS(Cart)= 0.05500901 RMS(Int)= 0.00232074 Iteration 2 RMS(Cart)= 0.00288806 RMS(Int)= 0.00097234 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097230 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097230 ClnCor: largest displacement from symmetrization is 1.91D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R2 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R3 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R4 2.17024 0.03213 0.11989 -0.00653 0.11336 2.28360 R5 2.17024 0.03213 0.11989 -0.00653 0.11336 2.28360 R6 2.17024 0.03213 0.11989 -0.00653 0.11336 2.28360 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.032128 0.000450 NO RMS Force 0.012422 0.000300 NO Maximum Displacement 0.143730 0.001800 NO RMS Displacement 0.054683 0.001200 NO Predicted change in Energy=-6.141273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.937737 -1.084575 2 1 0 -0.812104 -0.468868 -1.084575 3 1 0 0.812104 -0.468868 -1.084575 4 1 0 0.000000 -1.167201 1.240322 5 1 0 1.010826 0.583601 1.240322 6 1 0 -1.010826 0.583601 1.240322 7 7 0 0.000000 0.000000 -0.710161 8 5 0 0.000000 0.000000 0.927364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624208 0.000000 3 H 1.624208 1.624208 0.000000 4 H 3.136225 2.559751 2.559751 0.000000 5 H 2.559751 3.136225 2.559751 2.021652 0.000000 6 H 2.559751 2.559751 3.136225 2.021652 2.021652 7 N 1.009721 1.009721 1.009721 2.273047 2.273047 8 B 2.219741 2.219741 2.219741 1.208429 1.208429 6 7 8 6 H 0.000000 7 N 2.273047 0.000000 8 B 1.208429 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 0.937737 1.091960 2 1 0 0.812104 -0.468868 1.091960 3 1 0 -0.812104 -0.468868 1.091960 4 1 0 0.000000 -1.167201 -1.232937 5 1 0 -1.010826 0.583601 -1.232937 6 1 0 1.010826 0.583601 -1.232937 7 7 0 0.000000 0.000000 0.717546 8 5 0 0.000000 0.000000 -0.919979 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5644188 17.9789615 17.9789615 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 40.8589008660 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.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) = -83.2242422694 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 0.000000000 0.008396975 -0.001672378 2 1 -0.007271994 -0.004198488 -0.001672378 3 1 0.007271994 -0.004198488 -0.001672378 4 1 0.000000000 -0.000850081 0.000284150 5 1 0.000736192 0.000425041 0.000284150 6 1 -0.000736192 0.000425041 0.000284150 7 7 0.000000000 0.000000000 -0.001517433 8 5 0.000000000 0.000000000 0.005682117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008396975 RMS 0.003271833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008418480 RMS 0.003105352 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 8.2619D-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=-7.35361287D-04 EMin= 3.69149263D-03 Quartic linear search produced a step of -0.02965. Iteration 1 RMS(Cart)= 0.00987336 RMS(Int)= 0.00006129 Iteration 2 RMS(Cart)= 0.00005572 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002967 ClnCor: largest displacement from symmetrization is 5.45D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R2 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R3 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R4 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R5 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R6 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 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 0.00059 1.98225 A8 1.98165 -0.00006 -0.00145 0.00198 0.00059 1.98225 A9 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A10 1.98165 -0.00006 -0.00145 0.00198 0.00059 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008418 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.023848 0.001800 NO RMS Displacement 0.009859 0.001200 NO Predicted change in Energy=-3.769615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950357 -1.089168 2 1 0 -0.823033 -0.475178 -1.089168 3 1 0 0.823033 -0.475178 -1.089168 4 1 0 0.000000 -1.170906 1.245762 5 1 0 1.014034 0.585453 1.245762 6 1 0 -1.014034 0.585453 1.245762 7 7 0 0.000000 0.000000 -0.718058 8 5 0 0.000000 0.000000 0.932723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646066 0.000000 3 H 1.646066 1.646066 0.000000 4 H 3.154624 2.571637 2.571637 0.000000 5 H 2.571637 3.154624 2.571637 2.028068 0.000000 6 H 2.571637 2.571637 3.154624 2.028068 2.028068 7 N 1.020245 1.020245 1.020245 2.286397 2.286397 8 B 2.234105 2.234105 2.234105 1.212029 1.212029 6 7 8 6 H 0.000000 7 N 2.286397 0.000000 8 B 1.212029 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 0.950357 1.095112 2 1 0 0.823033 -0.475178 1.095112 3 1 0 -0.823033 -0.475178 1.095112 4 1 0 0.000000 -1.170906 -1.239818 5 1 0 -1.014034 0.585453 -1.239818 6 1 0 1.014034 0.585453 -1.239818 7 7 0 0.000000 0.000000 0.724002 8 5 0 0.000000 0.000000 -0.926780 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991644 17.7328490 17.7328490 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 40.5593461469 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: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.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) = -83.2246198822 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 0.000000000 -0.000911076 0.000753745 2 1 0.000789015 0.000455538 0.000753745 3 1 -0.000789015 0.000455538 0.000753745 4 1 0.000000000 0.000689170 -0.000416140 5 1 -0.000596839 -0.000344585 -0.000416140 6 1 0.000596839 -0.000344585 -0.000416140 7 7 0.000000000 0.000000000 -0.005315890 8 5 0.000000000 0.000000000 0.004303074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315890 RMS 0.001484841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054653 RMS 0.000758243 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= 4.83D-02 DXNew= 1.3895D+00 1.4475D-01 Trust test= 1.00D+00 RLast= 4.83D-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=-5.96909020D-05 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.01563. Iteration 1 RMS(Cart)= 0.00210001 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 4.79D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R2 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R3 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R4 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R5 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R6 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R7 3.11953 0.00305 0.00039 0.01392 0.01431 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.007226 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-2.988454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950481 -1.090058 2 1 0 -0.823140 -0.475240 -1.090058 3 1 0 0.823140 -0.475240 -1.090058 4 1 0 0.000000 -1.171530 1.246627 5 1 0 1.014575 0.585765 1.246627 6 1 0 -1.014575 0.585765 1.246627 7 7 0 0.000000 0.000000 -0.721810 8 5 0 0.000000 0.000000 0.936547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646281 0.000000 3 H 1.646281 1.646281 0.000000 4 H 3.156426 2.573417 2.573417 0.000000 5 H 2.573417 3.156426 2.573417 2.029149 0.000000 6 H 2.573417 2.573417 3.156426 2.029149 2.029149 7 N 1.019323 1.019323 1.019323 2.290682 2.290682 8 B 2.238424 2.238424 2.238424 1.211871 1.211871 6 7 8 6 H 0.000000 7 N 2.290682 0.000000 8 B 1.211871 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 0.950481 1.095601 2 1 0 0.823140 -0.475240 1.095601 3 1 0 -0.823140 -0.475240 1.095601 4 1 0 0.000000 -1.171530 -1.241084 5 1 0 -1.014575 0.585765 -1.241084 6 1 0 1.014575 0.585765 -1.241084 7 7 0 0.000000 0.000000 0.727353 8 5 0 0.000000 0.000000 -0.931004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443672 17.6278624 17.6278624 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 40.5011694368 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.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) = -83.2246655815 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 0.000000000 -0.000422947 0.000362398 2 1 0.000366283 0.000211474 0.000362398 3 1 -0.000366283 0.000211474 0.000362398 4 1 0.000000000 0.000725939 -0.000362107 5 1 -0.000628682 -0.000362970 -0.000362107 6 1 0.000628682 -0.000362970 -0.000362107 7 7 0.000000000 0.000000000 -0.002668703 8 5 0.000000000 0.000000000 0.002667830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668703 RMS 0.000845189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581509 RMS 0.000449532 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= 1.3895D+00 5.1128D-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=-1.48551847D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13223 -1.13223 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 1.57D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R2 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R3 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R4 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R5 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R6 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.009114 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-2.141963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950767 -1.090668 2 1 0 -0.823388 -0.475383 -1.090668 3 1 0 0.823388 -0.475383 -1.090668 4 1 0 0.000000 -1.171130 1.246916 5 1 0 1.014229 0.585565 1.246916 6 1 0 -1.014229 0.585565 1.246916 7 7 0 0.000000 0.000000 -0.725670 8 5 0 0.000000 0.000000 0.941370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646776 0.000000 3 H 1.646776 1.646776 0.000000 4 H 3.157015 2.574165 2.574165 0.000000 5 H 2.574165 3.157015 2.574165 2.028457 0.000000 6 H 2.574165 2.574165 3.157015 2.028457 2.028457 7 N 1.018421 1.018421 1.018421 2.294044 2.294044 8 B 2.243465 2.243465 2.243465 1.210332 1.210332 6 7 8 6 H 0.000000 7 N 2.294044 0.000000 8 B 1.210332 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 0.950767 1.095996 2 1 0 0.823388 -0.475383 1.095996 3 1 0 -0.823388 -0.475383 1.095996 4 1 0 0.000000 -1.171130 -1.241588 5 1 0 -1.014229 0.585565 -1.241588 6 1 0 1.014229 0.585565 -1.241588 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570273 17.5156669 17.5156669 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 40.4454339291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.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 0.000000000 0.000013818 -0.000052291 2 1 -0.000011967 -0.000006909 -0.000052291 3 1 0.000011967 -0.000006909 -0.000052291 4 1 0.000000000 0.000219615 -0.000082562 5 1 -0.000190192 -0.000109808 -0.000082562 6 1 0.000190192 -0.000109808 -0.000082562 7 7 0.000000000 0.000000000 0.000054464 8 5 0.000000000 0.000000000 0.000350094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350094 RMS 0.000111701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233345 RMS 0.000082953 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= 1.3895D+00 6.1878D-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=-3.93702098D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36775 -0.71873 0.35098 Iteration 1 RMS(Cart)= 0.00036951 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 9.27D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R2 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R3 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R4 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R5 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R6 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.048942D-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) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 107.8983 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8983 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0017 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8983 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0017 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0017 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8539 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8539 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6224 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8539 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6224 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.6224 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 60.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950767 -1.090668 2 1 0 -0.823388 -0.475383 -1.090668 3 1 0 0.823388 -0.475383 -1.090668 4 1 0 0.000000 -1.171130 1.246916 5 1 0 1.014229 0.585565 1.246916 6 1 0 -1.014229 0.585565 1.246916 7 7 0 0.000000 0.000000 -0.725670 8 5 0 0.000000 0.000000 0.941370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646776 0.000000 3 H 1.646776 1.646776 0.000000 4 H 3.157015 2.574165 2.574165 0.000000 5 H 2.574165 3.157015 2.574165 2.028457 0.000000 6 H 2.574165 2.574165 3.157015 2.028457 2.028457 7 N 1.018421 1.018421 1.018421 2.294044 2.294044 8 B 2.243465 2.243465 2.243465 1.210332 1.210332 6 7 8 6 H 0.000000 7 N 2.294044 0.000000 8 B 1.210332 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 0.950767 1.095996 2 1 0 0.823388 -0.475383 1.095996 3 1 0 -0.823388 -0.475383 1.095996 4 1 0 0.000000 -1.171130 -1.241588 5 1 0 -1.014229 0.585565 -1.241588 6 1 0 1.014229 0.585565 -1.241588 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570273 17.5156669 17.5156669 ********************************************************************** 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 0.418829 -0.021342 -0.021342 0.003408 -0.001445 -0.001445 2 H -0.021342 0.418829 -0.021342 -0.001445 0.003408 -0.001445 3 H -0.021342 -0.021342 0.418829 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.766817 -0.020019 -0.020019 5 H -0.001445 0.003408 -0.001445 -0.020019 0.766817 -0.020019 6 H -0.001445 -0.001445 0.003408 -0.020019 -0.020019 0.766817 7 N 0.338569 0.338569 0.338569 -0.027581 -0.027581 -0.027581 8 B -0.017585 -0.017585 -0.017585 0.417309 0.417309 0.417309 7 8 1 H 0.338569 -0.017585 2 H 0.338569 -0.017585 3 H 0.338569 -0.017585 4 H -0.027581 0.417309 5 H -0.027581 0.417309 6 H -0.027581 0.417309 7 N 6.475014 0.183207 8 B 0.183207 3.582430 Mulliken charges: 1 1 H 0.302355 2 H 0.302355 3 H 0.302355 4 H -0.117024 5 H -0.117024 6 H -0.117024 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= 4.044543392909D+01 E-N=-2.729768472573D+02 KE= 8.236710234604D+01 Symmetry A' KE= 7.822464858399D+01 Symmetry A" KE= 4.142453762056D+00 1|1| IMPERIAL COLLEGE-SKCH-135-042|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CMB15 17|17-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine||CMBNH3BH3-SYM-C3V-OPTFREQ||0,1|H,0.0000000001,0.950 7665594,-1.0906677187|H,-0.8233879936,-0.4753832796,-1.0906677187|H,0. 8233879935,-0.4753832798,-1.0906677187|H,-0.0000000002,-1.1711302831,1 .2469157195|H,1.0142285764,0.5855651414,1.2469157195|H,-1.0142285762,0 .5855651417,1.2469157195|N,0.,0.,-0.725669691|B,0.,0.,0.9413701416||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-83.2246886|RMSD=8.163e-009|RMSF= 1.117e-004|Dipole=0.,0.,-2.1901005|Quadrupole=0.1338835,0.1338835,-0.2 67767,0.,0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 13:38:11 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.chk" ------------------------- CMBNH3BH3-SYM-C3V-OPTFREQ ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.0000000001,0.9507665594,-1.0906677187 H,0,-0.8233879936,-0.4753832796,-1.0906677187 H,0,0.8233879935,-0.4753832798,-1.0906677187 H,0,-0.0000000002,-1.1711302831,1.2469157195 H,0,1.0142285764,0.5855651414,1.2469157195 H,0,-1.0142285762,0.5855651417,1.2469157195 N,0,0.,0.,-0.725669691 B,0,0.,0.,0.9413701416 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0184 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0184 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0184 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2103 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2103 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2103 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.667 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8983 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8983 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0017 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8983 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0017 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0017 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8539 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8539 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.6224 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8539 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.6224 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.6224 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -60.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950767 -1.090668 2 1 0 -0.823388 -0.475383 -1.090668 3 1 0 0.823388 -0.475383 -1.090668 4 1 0 0.000000 -1.171130 1.246916 5 1 0 1.014229 0.585565 1.246916 6 1 0 -1.014229 0.585565 1.246916 7 7 0 0.000000 0.000000 -0.725670 8 5 0 0.000000 0.000000 0.941370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646776 0.000000 3 H 1.646776 1.646776 0.000000 4 H 3.157015 2.574165 2.574165 0.000000 5 H 2.574165 3.157015 2.574165 2.028457 0.000000 6 H 2.574165 2.574165 3.157015 2.028457 2.028457 7 N 1.018421 1.018421 1.018421 2.294044 2.294044 8 B 2.243465 2.243465 2.243465 1.210332 1.210332 6 7 8 6 H 0.000000 7 N 2.294044 0.000000 8 B 1.210332 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 0.950767 1.095996 2 1 0 0.823388 -0.475383 1.095996 3 1 0 -0.823388 -0.475383 1.095996 4 1 0 0.000000 -1.171130 -1.241588 5 1 0 -1.014229 0.585565 -1.241588 6 1 0 1.014229 0.585565 -1.241588 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570273 17.5156669 17.5156669 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 40.4454339291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\Desktop\NH3BH3\CMBNH3BH3-C3V-OPTFREQQ.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 (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) 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 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2563751. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.70D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.85D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.46D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 0.418829 -0.021342 -0.021342 0.003408 -0.001445 -0.001445 2 H -0.021342 0.418829 -0.021342 -0.001445 0.003408 -0.001445 3 H -0.021342 -0.021342 0.418829 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.766817 -0.020019 -0.020019 5 H -0.001445 0.003408 -0.001445 -0.020019 0.766817 -0.020019 6 H -0.001445 -0.001445 0.003408 -0.020019 -0.020019 0.766817 7 N 0.338569 0.338569 0.338569 -0.027581 -0.027581 -0.027581 8 B -0.017585 -0.017585 -0.017585 0.417309 0.417309 0.417309 7 8 1 H 0.338569 -0.017585 2 H 0.338569 -0.017585 3 H 0.338569 -0.017585 4 H -0.027581 0.417309 5 H -0.027581 0.417309 6 H -0.027581 0.417309 7 N 6.475014 0.183207 8 B 0.183207 3.582430 Mulliken charges: 1 1 H 0.302355 2 H 0.302355 3 H 0.302355 4 H -0.117024 5 H -0.117024 6 H -0.117024 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 APT charges: 1 1 H 0.180818 2 H 0.180818 3 H 0.180818 4 H -0.235455 5 H -0.235457 6 H -0.235457 7 N -0.363493 8 B 0.527411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178961 8 B -0.178958 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= 18.3894 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= 4.044543392909D+01 E-N=-2.729768469138D+02 KE= 8.236710216769D+01 Symmetry A' KE= 7.822464847598D+01 Symmetry A" KE= 4.142453691713D+00 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0407 -0.0057 -0.0004 10.1697 10.1745 37.9549 Low frequencies --- 265.3081 634.4310 639.2095 Diagonal vibrational polarizability: 2.5485575 2.5485610 5.0116386 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 265.2550 634.4310 639.2087 Red. masses -- 1.0078 4.9942 1.0452 Frc consts -- 0.0418 1.1844 0.2516 IR Inten -- 0.0000 13.8831 3.5437 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.00 0.00 0.00 0.00 0.36 0.21 0.00 0.00 2 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.18 0.02 -0.51 3 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.18 -0.02 0.51 4 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.00 0.00 5 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.12 0.02 -0.40 6 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.12 -0.02 0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.00 0.00 4 5 6 E E E Frequencies -- 639.2090 1069.8708 1069.8709 Red. masses -- 1.0452 1.3349 1.3349 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5444 40.5014 40.5006 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 2 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 3 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 4 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 5 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 6 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 7 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 8 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 7 8 9 A1 E E Frequencies -- 1197.0998 1204.0694 1204.0695 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9671 0.9061 0.9061 IR Inten -- 108.8234 3.4897 3.4900 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.3008 1675.8628 1675.8628 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7466 1.7466 IR Inten -- 113.8623 27.5873 27.5869 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 3 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2468.6337 2528.2304 2528.2308 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2088 4.2088 IR Inten -- 67.3674 231.5630 231.5572 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.02 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.5275 3581.7532 3581.7532 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2627 8.2549 8.2549 IR Inten -- 2.5214 28.0740 28.0745 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 3 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56867 103.03583 103.03583 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45703 17.51567 17.51567 Zero-point vibrational energy 183963.2 (Joules/Mol) 43.96825 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.64 912.80 919.68 919.68 1539.30 (Kelvin) 1539.30 1722.36 1732.39 1732.39 1911.13 2411.19 2411.19 3551.81 3637.56 3637.56 4984.68 5153.34 5153.34 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.002 57.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.601 6.041 3.095 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.126369D-21 -21.898359 -50.422836 Total V=0 0.214069D+11 10.330554 23.786980 Vib (Bot) 0.963814D-32 -32.016007 -73.719580 Vib (Bot) 1 0.730337D+00 -0.136477 -0.314249 Vib (V=0) 0.163270D+01 0.212906 0.490235 Vib (V=0) 1 0.138509D+01 0.141479 0.325768 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284904 7.563771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000013822 -0.000052293 2 1 -0.000011970 -0.000006911 -0.000052293 3 1 0.000011970 -0.000006911 -0.000052293 4 1 0.000000000 0.000219623 -0.000082564 5 1 -0.000190199 -0.000109811 -0.000082564 6 1 0.000190199 -0.000109811 -0.000082564 7 7 0.000000000 0.000000000 0.000054455 8 5 0.000000000 0.000000000 0.000350115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350115 RMS 0.000111706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233352 RMS 0.000082956 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03565 0.03565 0.04220 0.04220 Eigenvalues --- 0.08105 0.09030 0.09030 0.10279 0.15516 Eigenvalues --- 0.15516 0.19062 0.22119 0.22119 0.23058 Eigenvalues --- 0.44970 0.44970 0.45033 Angle between quadratic step and forces= 23.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041707 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92454 0.00003 0.00000 0.00009 0.00009 1.92463 R2 1.92454 0.00003 0.00000 0.00009 0.00009 1.92463 R3 1.92454 0.00003 0.00000 0.00009 0.00009 1.92463 R4 2.28720 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R5 2.28720 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R6 2.28720 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R7 3.15025 0.00010 0.00000 0.00126 0.00126 3.15150 A1 1.88318 -0.00004 0.00000 -0.00039 -0.00039 1.88279 A2 1.88318 -0.00004 0.00000 -0.00039 -0.00039 1.88279 A3 1.93735 0.00004 0.00000 0.00037 0.00037 1.93772 A4 1.88318 -0.00004 0.00000 -0.00039 -0.00039 1.88279 A5 1.93735 0.00004 0.00000 0.00037 0.00037 1.93772 A6 1.93735 0.00004 0.00000 0.00037 0.00037 1.93772 A7 1.98712 0.00003 0.00000 0.00035 0.00035 1.98747 A8 1.98712 0.00003 0.00000 0.00035 0.00035 1.98747 A9 1.82601 -0.00003 0.00000 -0.00043 -0.00043 1.82557 A10 1.98712 0.00003 0.00000 0.00035 0.00035 1.98747 A11 1.82601 -0.00003 0.00000 -0.00043 -0.00043 1.82557 A12 1.82601 -0.00003 0.00000 -0.00043 -0.00043 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-5.238201D-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) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 107.8983 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8983 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0017 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8983 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0017 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0017 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8539 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8539 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6224 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8539 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6224 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.6224 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 60.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-042|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CMB15 17|17-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||CMBNH3BH3-SYM-C3V-OPTFREQ||0,1|H,0.0000000001,0.95 07665594,-1.0906677187|H,-0.8233879936,-0.4753832796,-1.0906677187|H,0 .8233879935,-0.4753832798,-1.0906677187|H,-0.0000000002,-1.1711302831, 1.2469157195|H,1.0142285764,0.5855651414,1.2469157195|H,-1.0142285762, 0.5855651417,1.2469157195|N,0.,0.,-0.725669691|B,0.,0.,0.9413701416||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-83.2246886|RMSD=1.059e-009|RMSF =1.117e-004|ZeroPoint=0.0700679|Thermal=0.073908|Dipole=0.,0.,-2.19010 03|DipoleDeriv=0.2038698,0.,0.,0.,0.1721822,0.0372097,0.,0.0603895,0.1 664022,0.1801043,-0.0137214,-0.0322253,-0.0137211,0.1959476,-0.0186054 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08256,-0.00019020,0.00010981,0.00008256,0.,0.,-0.00005446,0.,0.,-0.000 35012|||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 13:39:00 2019.