Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4084. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\cw3311\3rdyearlab\ammoniaboraneforfreq1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=conver=9 int=u ltrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- ammoniaboranefrequency ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24166 1.04412 0.53018 H -1.24174 -0.06289 -1.1693 H -1.2418 -0.98117 0.63912 H 1.09673 -0.84774 -0.43047 H 1.09682 0.79665 -0.51889 H 1.09678 0.05101 0.94938 N 0.73127 0. 0. B -0.93681 0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 estimate D2E/DX2 ! ! R2 R(2,8) 1.21 estimate D2E/DX2 ! ! R3 R(3,8) 1.21 estimate D2E/DX2 ! ! R4 R(4,7) 1.0186 estimate D2E/DX2 ! ! R5 R(5,7) 1.0186 estimate D2E/DX2 ! ! R6 R(6,7) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 107.8712 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8684 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0263 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8697 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0312 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0287 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.8758 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.8759 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5923 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.8743 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5957 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5987 estimate D2E/DX2 ! ! D1 D(4,7,8,1) -179.9994 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0003 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9976 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0015 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9982 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0039 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -179.997 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -59.9967 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241656 1.044124 0.530175 2 1 0 -1.241740 -0.062887 -1.169301 3 1 0 -1.241801 -0.981172 0.639122 4 1 0 1.096731 -0.847743 -0.430473 5 1 0 1.096822 0.796648 -0.518891 6 1 0 1.096784 0.051012 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028224 2.028211 0.000000 4 H 3.157540 2.574939 2.574989 0.000000 5 H 2.574930 2.575016 3.157657 1.646766 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294282 2.294337 2.294382 1.018591 1.018589 8 B 1.210038 1.210046 1.210045 2.244832 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241656 1.049552 -0.519346 2 1 0 1.241740 -0.074980 1.168588 3 1 0 1.241801 -0.974508 -0.649237 4 1 0 -1.096731 -0.852151 0.421681 5 1 0 -1.096822 0.791238 0.527104 6 1 0 -1.096784 0.060830 -0.948804 7 7 0 -0.731271 -0.000003 0.000004 8 5 0 0.936808 0.000008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681412 17.4992735 17.4992390 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350545502 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246889367 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766726 -0.020036 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020036 0.766718 -0.020040 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020040 0.766707 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418959 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418969 7 N -0.027553 -0.027547 -0.027542 0.338486 0.338490 0.338487 8 B 0.417342 0.417343 0.417344 -0.017536 -0.017532 -0.017534 7 8 1 H -0.027553 0.417342 2 H -0.027547 0.417343 3 H -0.027542 0.417344 4 H 0.338486 -0.017536 5 H 0.338490 -0.017532 6 H 0.338487 -0.017534 7 N 6.475919 0.182846 8 B 0.182846 3.582084 Mulliken charges: 1 1 H -0.116965 2 H -0.116960 3 H -0.116954 4 H 0.302273 5 H 0.302275 6 H 0.302272 7 N -0.591586 8 B 0.035645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3932 YYY= -0.3046 ZZZ= -1.5625 XYY= -8.1087 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1087 YZZ= 0.3039 YYZ= 1.5625 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7225 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= -0.0004 XXXZ= 0.0000 YYYX= 0.1496 YYYZ= 0.0000 ZZZX= 0.7698 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0002 YYXZ= -0.7698 ZZXY= -0.1498 N-N= 4.043505455018D+01 E-N=-2.729567073474D+02 KE= 8.236643384704D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000033097 -0.000103070 -0.000052108 2 1 0.000039250 0.000007276 0.000117819 3 1 0.000042927 0.000098852 -0.000063432 4 1 -0.000043637 0.000081467 0.000038143 5 1 -0.000048529 -0.000074712 0.000046664 6 1 -0.000049325 -0.000003468 -0.000092616 7 7 0.000042924 -0.000011903 0.000008361 8 5 -0.000016708 0.000005557 -0.000002830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117819 RMS 0.000057392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124444 RMS 0.000055828 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23946 0.23946 0.23947 Eigenvalues --- 0.44563 0.44564 0.44564 RFO step: Lambda=-3.17502351D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028741 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28614 R2 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28614 R3 2.28665 -0.00012 0.00000 -0.00052 -0.00052 2.28613 R4 1.92486 -0.00010 0.00000 -0.00022 -0.00022 1.92463 R5 1.92485 -0.00010 0.00000 -0.00022 -0.00022 1.92463 R6 1.92487 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R7 3.15221 -0.00010 0.00000 -0.00050 -0.00050 3.15171 A1 1.88271 0.00001 0.00000 0.00005 0.00005 1.88276 A2 1.88266 0.00001 0.00000 0.00009 0.00009 1.88275 A3 1.93778 -0.00001 0.00000 -0.00003 -0.00003 1.93775 A4 1.88268 0.00001 0.00000 0.00007 0.00007 1.88275 A5 1.93786 -0.00001 0.00000 -0.00010 -0.00010 1.93776 A6 1.93782 -0.00001 0.00000 -0.00007 -0.00007 1.93775 A7 1.98751 0.00001 0.00000 0.00005 0.00005 1.98756 A8 1.98751 0.00001 0.00000 0.00005 0.00005 1.98756 A9 1.82548 0.00000 0.00000 0.00000 0.00000 1.82548 A10 1.98748 0.00001 0.00000 0.00006 0.00006 1.98754 A11 1.82554 -0.00001 0.00000 -0.00007 -0.00007 1.82547 A12 1.82559 -0.00002 0.00000 -0.00013 -0.00013 1.82547 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04716 0.00000 0.00000 -0.00004 -0.00004 -1.04720 D5 1.04722 0.00000 0.00000 -0.00002 -0.00002 1.04721 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D7 1.04727 0.00000 0.00000 -0.00006 -0.00006 1.04720 D8 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D9 -1.04714 0.00000 0.00000 -0.00006 -0.00006 -1.04720 Item Value Threshold Converged? Maximum Force 0.000124 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.000583 0.000060 NO RMS Displacement 0.000287 0.000040 NO Predicted change in Energy=-1.587511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241443 1.043913 0.530080 2 1 0 -1.241468 -0.062847 -1.169059 3 1 0 -1.241492 -0.980964 0.638980 4 1 0 1.096492 -0.847682 -0.430427 5 1 0 1.096556 0.796546 -0.518860 6 1 0 1.096525 0.051017 0.949297 7 7 0 0.731123 -0.000024 0.000001 8 5 0 -0.936690 0.000028 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027804 0.000000 3 H 2.027803 2.027793 0.000000 4 H 3.157000 2.574413 2.574407 0.000000 5 H 2.574433 2.574427 3.156993 1.646604 0.000000 6 H 2.574428 3.156994 2.574414 1.646602 1.646602 7 N 2.293862 2.293853 2.293850 1.018473 1.018471 8 B 1.209773 1.209771 1.209770 2.244486 2.244493 6 7 8 6 H 0.000000 7 N 1.018472 0.000000 8 B 2.244488 1.667813 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241453 1.170658 -0.014809 2 1 0 1.241443 -0.572511 1.021219 3 1 0 1.241438 -0.598157 -1.006411 4 1 0 -1.096543 -0.950592 0.012022 5 1 0 -1.096554 0.485708 0.817221 6 1 0 -1.096547 0.464879 -0.829249 7 7 0 -0.731146 0.000001 0.000001 8 5 0 0.936667 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4918716 17.5054890 17.5054700 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4417933222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\cw3311\3rdyearlab\ammoniaboraneforfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975142 -0.221582 -0.000002 0.000011 Ang= -25.60 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891020 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005944 -0.000004371 -0.000002282 2 1 -0.000007195 0.000000872 0.000003447 3 1 -0.000007444 0.000002732 -0.000000984 4 1 -0.000005184 0.000000106 -0.000000321 5 1 -0.000004408 0.000001028 -0.000000811 6 1 -0.000004550 0.000000181 0.000000370 7 7 -0.000001043 -0.000001267 0.000000948 8 5 0.000035768 0.000000719 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035768 RMS 0.000008012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015185 RMS 0.000005714 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.65D-07 DEPred=-1.59D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05426 0.05427 0.06603 0.06605 Eigenvalues --- 0.15492 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16212 0.18952 0.23919 0.23946 0.24460 Eigenvalues --- 0.44543 0.44563 0.44754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.27642662D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03079 -0.03079 Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 -0.00002 -0.00001 -0.00002 2.28612 R2 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R3 2.28613 0.00000 -0.00002 0.00000 -0.00001 2.28612 R4 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R5 1.92463 0.00000 -0.00001 0.00000 0.00000 1.92463 R6 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R7 3.15171 -0.00002 -0.00002 -0.00007 -0.00009 3.15162 A1 1.88276 0.00000 0.00000 0.00003 0.00003 1.88278 A2 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A3 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93772 A4 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A5 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A6 1.93775 0.00000 0.00000 -0.00002 -0.00003 1.93772 A7 1.98756 -0.00001 0.00000 -0.00006 -0.00006 1.98750 A8 1.98756 -0.00001 0.00000 -0.00006 -0.00006 1.98750 A9 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A10 1.98754 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A11 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A12 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 1.04721 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.869242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241449 1.043884 0.530062 2 1 0 -1.241484 -0.062845 -1.169032 3 1 0 -1.241511 -0.980939 0.638969 4 1 0 1.096482 -0.847685 -0.430433 5 1 0 1.096541 0.796554 -0.518862 6 1 0 1.096514 0.051017 0.949305 7 7 0 0.731138 -0.000025 0.000003 8 5 0 -0.936628 0.000026 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027750 0.000000 3 H 2.027750 2.027749 0.000000 4 H 3.156977 2.574410 2.574410 0.000000 5 H 2.574415 2.574422 3.156984 1.646615 0.000000 6 H 2.574417 3.156984 2.574413 1.646615 1.646614 7 N 2.293864 2.293867 2.293865 1.018468 1.018469 8 B 1.209761 1.209763 1.209763 2.244420 2.244427 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244425 1.667767 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241475 1.164774 -0.117857 2 1 0 1.241480 -0.480321 1.067652 3 1 0 1.241477 -0.684454 -0.949796 4 1 0 -1.096511 -0.945846 0.095708 5 1 0 -1.096521 0.555806 0.771270 6 1 0 -1.096518 0.390034 -0.866979 7 7 0 -0.731143 0.000000 0.000000 8 5 0 0.936624 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936406 17.5060879 17.5060851 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4422878175 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\cw3311\3rdyearlab\ammoniaboraneforfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 0.044083 0.000000 -0.000001 Ang= 5.05 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890878 A.U. after 6 cycles NFock= 6 Conv=0.35D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000002435 0.000002243 0.000001260 2 1 -0.000002012 -0.000000099 -0.000001516 3 1 -0.000002250 -0.000001280 0.000001046 4 1 -0.000000816 -0.000001016 -0.000000545 5 1 -0.000000969 0.000001332 -0.000001131 6 1 -0.000000824 0.000000155 0.000001279 7 7 -0.000007213 -0.000001042 0.000000250 8 5 0.000016519 -0.000000292 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016519 RMS 0.000003881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009822 RMS 0.000002347 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.43D-08 DEPred=-2.87D-09 R=-4.97D+00 Trust test=-4.97D+00 RLast= 1.91D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00230 0.05417 0.05428 0.06601 0.06613 Eigenvalues --- 0.10076 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16100 0.19441 0.23946 0.24021 0.26023 Eigenvalues --- 0.44556 0.44564 0.45292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.41334988D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44011 -0.44760 0.00749 Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00000 -0.00001 0.00002 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15162 -0.00001 -0.00004 -0.00005 -0.00009 3.15154 A1 1.88278 0.00000 0.00001 0.00000 0.00001 1.88280 A2 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A3 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A4 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A5 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A6 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A7 1.98750 0.00000 -0.00003 0.00000 -0.00002 1.98748 A8 1.98750 0.00000 -0.00003 0.00000 -0.00002 1.98748 A9 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A11 1.82554 0.00000 0.00003 -0.00001 0.00003 1.82556 A12 1.82554 0.00000 0.00003 0.00000 0.00003 1.82556 D1 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D2 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D3 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D4 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D5 1.04720 0.00000 0.00000 -0.00001 -0.00002 1.04719 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-6.623176D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241444 1.043878 0.530068 2 1 0 -1.241474 -0.062837 -1.169028 3 1 0 -1.241506 -0.980938 0.638961 4 1 0 1.096466 -0.847694 -0.430428 5 1 0 1.096519 0.796553 -0.518873 6 1 0 1.096496 0.051026 0.949309 7 7 0 0.731133 -0.000027 0.000003 8 5 0 -0.936588 0.000026 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027742 2.027741 0.000000 4 H 3.156964 2.574391 2.574385 0.000000 5 H 2.574397 2.574386 3.156963 1.646624 0.000000 6 H 2.574390 3.156964 2.574397 1.646625 1.646624 7 N 2.293854 2.293852 2.293852 1.018468 1.018469 8 B 1.209767 1.209766 1.209767 2.244372 2.244373 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244375 1.667721 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241479 1.109939 0.372312 2 1 0 1.241476 -0.877402 0.775077 3 1 0 1.241477 -0.232538 -1.147391 4 1 0 -1.096489 -0.901321 -0.302344 5 1 0 -1.096490 0.188821 0.931739 6 1 0 -1.096493 0.712499 -0.629392 7 7 0 -0.731130 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936223 17.5067534 17.5067486 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4426810518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\cw3311\3rdyearlab\ammoniaboraneforfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977561 -0.210654 0.000000 0.000001 Ang= -24.32 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890493 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000706 0.000000871 0.000000385 2 1 -0.000000700 0.000000198 -0.000001311 3 1 -0.000000630 -0.000001097 0.000000817 4 1 0.000001137 -0.000000407 -0.000000208 5 1 0.000000725 -0.000000009 0.000000052 6 1 0.000000895 -0.000000091 0.000000074 7 7 -0.000005109 0.000000627 -0.000000176 8 5 0.000004388 -0.000000092 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005109 RMS 0.000001510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002352 RMS 0.000000770 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.85D-08 DEPred=-6.62D-10 R=-5.81D+01 Trust test=-5.81D+01 RLast= 1.22D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 Eigenvalues --- 0.00230 0.05423 0.05429 0.06579 0.06604 Eigenvalues --- 0.08322 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.16841 0.20275 0.23943 0.24019 0.24262 Eigenvalues --- 0.44540 0.44562 0.44619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32805761D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.24683 -0.26345 0.01067 0.00595 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00001 0.00000 0.00001 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00001 2.28613 R3 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15154 0.00000 -0.00002 -0.00001 -0.00003 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A2 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A3 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A4 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A7 1.98748 0.00000 0.00000 0.00000 -0.00001 1.98747 A8 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A9 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 A12 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00001 0.00000 -1.04721 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00001 0.00000 3.14158 D7 1.04718 0.00000 0.00000 0.00001 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00001 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000017 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.102872D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8763 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8765 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0224 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8763 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0225 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0227 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8742 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8741 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.874 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5971 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5971 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9994 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0004 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9994 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0007 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9994 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9993 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9993 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9994 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241444 1.043878 0.530068 2 1 0 -1.241474 -0.062837 -1.169028 3 1 0 -1.241506 -0.980938 0.638961 4 1 0 1.096466 -0.847694 -0.430428 5 1 0 1.096519 0.796553 -0.518873 6 1 0 1.096496 0.051026 0.949309 7 7 0 0.731133 -0.000027 0.000003 8 5 0 -0.936588 0.000026 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027742 2.027741 0.000000 4 H 3.156964 2.574391 2.574385 0.000000 5 H 2.574397 2.574386 3.156963 1.646624 0.000000 6 H 2.574390 3.156964 2.574397 1.646625 1.646624 7 N 2.293854 2.293852 2.293852 1.018468 1.018469 8 B 1.209767 1.209766 1.209767 2.244372 2.244373 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244375 1.667721 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241479 1.109939 0.372312 2 1 0 1.241476 -0.877402 0.775077 3 1 0 1.241477 -0.232538 -1.147391 4 1 0 -1.096489 -0.901321 -0.302344 5 1 0 -1.096490 0.188821 0.931739 6 1 0 -1.096493 0.712499 -0.629392 7 7 0 -0.731130 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936223 17.5067534 17.5067486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020035 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020035 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418938 7 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027571 0.417381 3 H -0.027571 0.417381 4 H 0.338533 -0.017553 5 H 0.338533 -0.017553 6 H 0.338533 -0.017553 7 N 6.475575 0.182972 8 B 0.182972 3.582086 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116949 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 N -0.591433 8 B 0.035458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315389 8 B -0.315389 Electronic spatial extent (au): = 117.9166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3850 YYY= -0.8985 ZZZ= 1.3137 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= 0.8984 YYZ= -1.3137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6767 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.4424 YYYZ= 0.0000 ZZZX= -0.6469 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.6469 ZZXY= -0.4424 N-N= 4.044268105184D+01 E-N=-2.729731080868D+02 KE= 8.236809274628D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CW3311|27 -Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity opt=tight scf=c onver=9 int=ultrafine||ammoniaboranefrequency||0,1|H,-1.2414439294,1.0 438781049,0.5300682054|H,-1.2414737822,-0.0628368927,-1.1690275876|H,- 1.2415058379,-0.980938356,0.6389610756|H,1.0964657748,-0.8476936673,-0 .430428261|H,1.0965190069,0.7965531414,-0.5188731814|H,1.0964964808,0. 0510260641,0.9493094074|N,0.731133288,-0.0000273053,0.0000034345|B,-0. 936588001,0.0000259181,0.0000009097||Version=EM64W-G09RevD.01|State=1- A|HF=-83.224689|RMSD=3.227e-010|RMSF=1.510e-006|Dipole=2.1892708,-0.00 00679,0.0000012|Quadrupole=-0.2652219,0.1326099,0.132612,0.0000136,0.0 000023,0.0000037|PG=C01 [X(B1H6N1)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 11:31:15 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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=2,6=9,98=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\cw3311\3rdyearlab\ammoniaboraneforfreq1.chk" ---------------------- ammoniaboranefrequency ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.2414439294,1.0438781049,0.5300682054 H,0,-1.2414737822,-0.0628368927,-1.1690275876 H,0,-1.2415058379,-0.980938356,0.6389610756 H,0,1.0964657748,-0.8476936673,-0.430428261 H,0,1.0965190069,0.7965531414,-0.5188731814 H,0,1.0964964808,0.0510260641,0.9493094074 N,0,0.731133288,-0.0000273053,0.0000034345 B,0,-0.936588001,0.0000259181,0.0000009097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 107.8763 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 107.8765 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 111.0224 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 107.8763 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 111.0225 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 111.0227 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 113.8742 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 113.8741 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 104.5972 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 113.874 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 104.5971 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 104.5971 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) 179.9994 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0004 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 59.9994 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0007 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 59.9994 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 179.9993 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 59.9993 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) 179.9994 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -60.0007 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 -1.241444 1.043878 0.530068 2 1 0 -1.241474 -0.062837 -1.169028 3 1 0 -1.241506 -0.980938 0.638961 4 1 0 1.096466 -0.847694 -0.430428 5 1 0 1.096519 0.796553 -0.518873 6 1 0 1.096496 0.051026 0.949309 7 7 0 0.731133 -0.000027 0.000003 8 5 0 -0.936588 0.000026 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027742 2.027741 0.000000 4 H 3.156964 2.574391 2.574385 0.000000 5 H 2.574397 2.574386 3.156963 1.646624 0.000000 6 H 2.574390 3.156964 2.574397 1.646625 1.646624 7 N 2.293854 2.293852 2.293852 1.018468 1.018469 8 B 1.209767 1.209766 1.209767 2.244372 2.244373 6 7 8 6 H 0.000000 7 N 1.018469 0.000000 8 B 2.244375 1.667721 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241479 1.109939 0.372312 2 1 0 1.241476 -0.877402 0.775077 3 1 0 1.241477 -0.232538 -1.147391 4 1 0 -1.096489 -0.901321 -0.302344 5 1 0 -1.096490 0.188821 0.931739 6 1 0 -1.096493 0.712499 -0.629392 7 7 0 -0.731130 0.000000 0.000000 8 5 0 0.936591 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936223 17.5067534 17.5067486 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4426810518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\cw3311\3rdyearlab\ammoniaboraneforfreq1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890493 A.U. after 1 cycles NFock= 1 Conv=0.60D-10 -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 canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.16D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.12D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 124 with 27 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020035 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020035 0.766686 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418938 7 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027571 0.417381 3 H -0.027571 0.417381 4 H 0.338533 -0.017553 5 H 0.338533 -0.017553 6 H 0.338533 -0.017553 7 N 6.475575 0.182972 8 B 0.182972 3.582086 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116949 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 N -0.591433 8 B 0.035458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315389 8 B -0.315389 APT charges: 1 1 H -0.235329 2 H -0.235329 3 H -0.235334 4 H 0.180659 5 H 0.180658 6 H 0.180657 7 N -0.363360 8 B 0.527378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178614 8 B -0.178614 Electronic spatial extent (au): = 117.9166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3850 YYY= -0.8985 ZZZ= 1.3137 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= 0.8984 YYZ= -1.3137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6767 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.4424 YYYZ= 0.0000 ZZZX= -0.6469 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.6469 ZZXY= -0.4424 N-N= 4.044268105184D+01 E-N=-2.729731081199D+02 KE= 8.236809275915D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.232 0.000 0.000 31.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3049 -2.7818 -0.4932 -0.0009 0.0005 0.0005 Low frequencies --- 263.3889 632.9484 638.4065 Diagonal vibrational polarizability: 5.0242936 2.5455977 2.5456482 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 A A A Frequencies -- 263.3889 632.9484 638.4065 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0132 3.5473 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.12 0.35 -0.29 -0.03 -0.01 0.43 -0.11 0.02 2 1 0.00 -0.24 -0.27 -0.29 0.02 -0.02 -0.36 -0.13 -0.02 3 1 0.00 0.36 -0.07 -0.29 0.01 0.03 -0.07 -0.15 0.01 4 1 0.00 -0.14 0.42 0.36 0.00 0.00 0.55 -0.18 0.02 5 1 0.00 0.44 -0.09 0.36 0.00 0.00 -0.09 -0.21 0.01 6 1 0.00 -0.30 -0.34 0.36 0.00 0.00 -0.46 -0.19 -0.01 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 638.4516 1069.1586 1069.1596 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5463 40.5087 40.5042 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.01 0.15 -0.43 -0.01 0.12 -0.46 0.06 -0.10 2 1 -0.29 0.03 0.13 -0.18 0.10 0.13 0.60 0.06 0.01 3 1 0.45 0.00 0.11 0.61 0.05 0.03 -0.15 0.16 -0.04 4 1 -0.21 0.00 0.21 0.31 -0.02 -0.10 0.32 -0.08 0.07 5 1 0.58 0.00 0.18 -0.43 -0.04 -0.06 0.10 -0.12 0.04 6 1 -0.37 0.03 0.20 0.13 -0.07 -0.10 -0.43 -0.07 0.02 7 7 0.00 0.00 -0.05 0.00 0.04 0.10 0.00 0.10 -0.04 8 5 0.00 0.00 -0.03 0.00 -0.06 -0.12 0.00 -0.12 0.06 7 8 9 A A A Frequencies -- 1196.1892 1203.5395 1203.5539 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9702 3.4673 3.4696 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.16 -0.06 -0.03 -0.23 0.71 0.28 -0.15 0.02 2 1 0.55 0.13 -0.12 0.26 0.30 0.16 -0.12 0.41 0.55 3 1 0.55 0.03 0.17 -0.23 -0.45 -0.02 -0.16 0.59 -0.20 4 1 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 6 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.03 -0.07 0.00 -0.07 -0.03 10 11 12 A A A Frequencies -- 1328.7545 1676.0283 1676.0362 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2266 1.7470 1.7470 IR Inten -- 113.6286 27.5657 27.5685 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 4 1 0.53 -0.20 -0.07 -0.14 -0.14 0.65 0.25 -0.24 0.30 5 1 0.53 0.04 0.21 -0.15 -0.64 0.05 -0.24 0.36 -0.20 6 1 0.53 0.16 -0.14 0.29 0.13 -0.08 -0.01 0.49 0.56 7 7 -0.11 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 -0.04 8 5 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 13 14 15 A A A Frequencies -- 2471.9966 2532.0927 2532.1019 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2005 231.2562 231.2443 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.53 0.18 0.17 0.58 0.19 0.13 0.46 0.17 2 1 0.15 -0.42 0.37 0.03 -0.10 0.07 -0.21 0.58 -0.51 3 1 0.15 -0.11 -0.55 -0.20 0.14 0.71 0.08 -0.07 -0.28 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 -0.06 -0.09 0.00 -0.09 0.06 16 17 18 A A A Frequencies -- 3464.0963 3581.1411 3581.1635 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5119 27.9594 27.9597 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.18 0.52 0.17 0.18 0.45 0.14 0.22 0.57 0.20 5 1 0.18 -0.11 -0.54 -0.28 0.15 0.74 0.04 -0.04 -0.10 6 1 0.18 -0.41 0.36 0.11 -0.22 0.18 -0.26 0.53 -0.47 7 7 -0.04 0.00 0.00 0.00 -0.03 -0.08 0.00 -0.08 0.03 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 -- 24.55643 103.08829 103.08831 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49362 17.50675 17.50675 Zero-point vibrational energy 183974.9 (Joules/Mol) 43.97106 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.96 910.67 918.52 918.59 1538.28 (Kelvin) 1538.28 1721.05 1731.62 1731.64 1911.78 2411.43 2411.44 3556.65 3643.11 3643.13 4984.06 5152.46 5152.49 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379023D-21 -21.421334 -49.324444 Total V=0 0.645122D+11 10.809642 24.890120 Vib (Bot) 0.963350D-32 -32.016216 -73.720061 Vib (Bot) 1 0.736198D+00 -0.133006 -0.306257 Vib (V=0) 0.163968D+01 0.214760 0.494503 Vib (V=0) 1 0.138994D+01 0.142995 0.329258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578280D+04 3.762138 8.662644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000706 0.000000871 0.000000385 2 1 -0.000000700 0.000000198 -0.000001311 3 1 -0.000000630 -0.000001097 0.000000817 4 1 0.000001137 -0.000000407 -0.000000209 5 1 0.000000726 -0.000000008 0.000000051 6 1 0.000000895 -0.000000091 0.000000075 7 7 -0.000005109 0.000000627 -0.000000176 8 5 0.000004387 -0.000000092 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005109 RMS 0.000001509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002352 RMS 0.000000770 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 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08083 0.09028 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44956 0.44957 0.45021 Angle between quadratic step and forces= 23.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R2 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R3 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15154 0.00000 0.00000 -0.00003 -0.00003 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A3 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A4 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A6 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A7 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A8 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A9 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A12 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-8.036148D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8763 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8765 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0224 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8763 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0225 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0227 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8742 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8741 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.874 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5971 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5971 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9994 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0004 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9994 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0007 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9994 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9993 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9993 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9994 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CW3311|27 -Feb-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||ammoniaboranefrequency||0,1|H,-1.2414439294,1.043878104 9,0.5300682054|H,-1.2414737822,-0.0628368927,-1.1690275876|H,-1.241505 8379,-0.980938356,0.6389610756|H,1.0964657748,-0.8476936673,-0.4304282 61|H,1.0965190069,0.7965531414,-0.5188731814|H,1.0964964808,0.05102606 41,0.9493094074|N,0.731133288,-0.0000273053,0.0000034345|B,-0.93658800 1,0.0000259181,0.0000009097||Version=EM64W-G09RevD.01|State=1-A|HF=-83 .224689|RMSD=5.976e-011|RMSF=1.509e-006|ZeroPoint=0.0700724|Thermal=0. 0739168|Dipole=2.1892708,-0.0000679,0.0000012|DipoleDeriv=-0.1963841,- 0.0123944,-0.0062982,0.0784812,-0.3434863,-0.1213535,0.0398495,-0.1213 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"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 11:31:40 2014.