Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5792. 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 09-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3 Comp labs\NPA_NH3BH3_Freq.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- NPA_NH3BH3_Freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.93665 0.00006 -0.00003 H 1.24134 -0.68714 -0.94801 H 1.24153 1.16456 -0.12078 N -0.73115 0. -0.00001 H -1.09649 0.38785 -0.86793 H -1.09651 -0.94558 0.09816 H -1.09641 0.55779 0.76985 H 1.24136 -0.47781 1.06889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 estimate D2E/DX2 ! ! R2 R(1,3) 1.2098 estimate D2E/DX2 ! ! R3 R(1,4) 1.6678 estimate D2E/DX2 ! ! R4 R(1,8) 1.2099 estimate D2E/DX2 ! ! R5 R(4,5) 1.0184 estimate D2E/DX2 ! ! R6 R(4,6) 1.0185 estimate D2E/DX2 ! ! R7 R(4,7) 1.0184 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8946 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.5858 estimate D2E/DX2 ! ! A3 A(2,1,8) 113.8592 estimate D2E/DX2 ! ! A4 A(3,1,4) 104.5986 estimate D2E/DX2 ! ! A5 A(3,1,8) 113.8853 estimate D2E/DX2 ! ! A6 A(4,1,8) 104.586 estimate D2E/DX2 ! ! A7 A(1,4,5) 111.0207 estimate D2E/DX2 ! ! A8 A(1,4,6) 111.0247 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.0162 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.8806 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.8771 estimate D2E/DX2 ! ! A12 A(6,4,7) 107.8776 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.018 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9876 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9864 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0007 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9937 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -59.9949 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -179.9911 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -59.9855 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 60.0133 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 5 0 0.936649 0.000060 -0.000026 2 1 0 1.241338 -0.687135 -0.948010 3 1 0 1.241530 1.164562 -0.120784 4 7 0 -0.731152 0.000003 -0.000006 5 1 0 -1.096491 0.387854 -0.867931 6 1 0 -1.096511 -0.945584 0.098156 7 1 0 -1.096408 0.557792 0.769854 8 1 0 1.241362 -0.477809 1.068886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209854 0.000000 3 H 1.209793 2.028074 0.000000 4 N 1.667801 2.293815 2.293961 0.000000 5 H 2.244393 2.574385 2.574460 1.018428 0.000000 6 H 2.244465 2.574257 3.157069 1.018459 1.646627 7 H 2.244349 3.156890 2.574366 1.018442 1.646578 8 H 1.209868 2.027729 2.027979 2.293828 3.156927 6 7 8 6 H 0.000000 7 H 1.646608 0.000000 8 H 2.574253 2.574307 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4862450 17.5062193 17.5056635 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419274978 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 off. 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 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246892355 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41338 -6.67457 -0.94746 -0.54792 -0.54791 Alpha occ. eigenvalues -- -0.50381 -0.34681 -0.26704 -0.26698 Alpha virt. eigenvalues -- 0.02817 0.10586 0.10586 0.18574 0.22065 Alpha virt. eigenvalues -- 0.22072 0.24965 0.45498 0.45500 0.47857 Alpha virt. eigenvalues -- 0.65287 0.65292 0.66860 0.78883 0.80142 Alpha virt. eigenvalues -- 0.80143 0.88746 0.95658 0.95668 0.99958 Alpha virt. eigenvalues -- 1.18492 1.18495 1.44164 1.54914 1.54922 Alpha virt. eigenvalues -- 1.66099 1.76081 1.76096 2.00519 2.08657 Alpha virt. eigenvalues -- 2.18109 2.18112 2.27053 2.27055 2.29455 Alpha virt. eigenvalues -- 2.44324 2.44349 2.44802 2.69179 2.69198 Alpha virt. eigenvalues -- 2.72449 2.90685 2.90686 3.04067 3.16386 Alpha virt. eigenvalues -- 3.21901 3.21905 3.40195 3.40205 3.63702 Alpha virt. eigenvalues -- 4.11360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582042 0.417369 0.417377 0.182945 -0.017550 -0.017545 2 H 0.417369 0.766737 -0.020020 -0.027579 -0.001443 -0.001440 3 H 0.417377 -0.020020 0.766659 -0.027568 -0.001440 0.003403 4 N 0.182945 -0.027579 -0.027568 6.475623 0.338535 0.338542 5 H -0.017550 -0.001443 -0.001440 0.338535 0.418935 -0.021354 6 H -0.017545 -0.001440 0.003403 0.338542 -0.021354 0.418913 7 H -0.017553 0.003406 -0.001440 0.338533 -0.021357 -0.021354 8 H 0.417364 -0.020050 -0.020032 -0.027575 0.003406 -0.001441 7 8 1 B -0.017553 0.417364 2 H 0.003406 -0.020050 3 H -0.001440 -0.020032 4 N 0.338533 -0.027575 5 H -0.021357 0.003406 6 H -0.021354 -0.001441 7 H 0.418936 -0.001443 8 H -0.001443 0.766764 Mulliken charges: 1 1 B 0.035551 2 H -0.116980 3 H -0.116939 4 N -0.591457 5 H 0.302268 6 H 0.302277 7 H 0.302272 8 H -0.116992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315361 4 N 0.315361 Electronic spatial extent (au): = 117.9202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5642 Y= 0.0004 Z= 0.0000 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1089 YY= -15.5733 ZZ= -15.5742 XY= 0.0005 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3568 YY= 0.1788 ZZ= 0.1779 XY= 0.0005 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= -1.5147 ZZZ= -0.4857 XYY= -8.1062 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1068 YZZ= 1.5159 YYZ= 0.4858 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6803 YYYY= -34.2888 ZZZZ= -34.2868 XXXY= 0.0013 XXXZ= 0.0000 YYYX= 0.7470 YYYZ= -0.0001 ZZZX= 0.2389 ZZZY= -0.0001 XXYY= -23.5150 XXZZ= -23.5160 YYZZ= -11.4291 XXYZ= -0.0003 YYXZ= -0.2393 ZZXY= -0.7458 N-N= 4.044192749781D+01 E-N=-2.729714811714D+02 KE= 8.236798055008D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000007943 -0.000061909 0.000028242 2 1 0.000008943 0.000039743 0.000012384 3 1 -0.000006641 -0.000020120 -0.000007621 4 7 0.000019039 0.000000596 0.000003564 5 1 -0.000011989 0.000010451 -0.000020251 6 1 0.000012613 -0.000002564 -0.000002449 7 1 -0.000015893 0.000004565 0.000016382 8 1 0.000001871 0.000029238 -0.000030250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061909 RMS 0.000020955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037368 RMS 0.000015318 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 0.05428 0.05429 0.06602 0.06605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19644 0.23959 0.23960 0.23964 Eigenvalues --- 0.44585 0.44588 0.44590 RFO step: Lambda=-4.47500142D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024214 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28629 -0.00003 0.00000 -0.00012 -0.00012 2.28617 R2 2.28618 -0.00002 0.00000 -0.00009 -0.00009 2.28609 R3 3.15169 0.00000 0.00000 -0.00002 -0.00002 3.15167 R4 2.28632 -0.00004 0.00000 -0.00016 -0.00016 2.28616 R5 1.92455 0.00003 0.00000 0.00006 0.00006 1.92461 R6 1.92461 0.00000 0.00000 -0.00001 -0.00001 1.92460 R7 1.92458 0.00002 0.00000 0.00005 0.00005 1.92463 A1 1.98784 -0.00002 0.00000 -0.00023 -0.00023 1.98760 A2 1.82537 0.00002 0.00000 0.00016 0.00016 1.82553 A3 1.98722 0.00000 0.00000 0.00011 0.00011 1.98733 A4 1.82559 -0.00001 0.00000 -0.00010 -0.00010 1.82549 A5 1.98767 -0.00001 0.00000 -0.00007 -0.00007 1.98760 A6 1.82537 0.00002 0.00000 0.00018 0.00018 1.82554 A7 1.93768 0.00000 0.00000 0.00003 0.00003 1.93771 A8 1.93775 -0.00002 0.00000 -0.00012 -0.00012 1.93763 A9 1.93760 0.00001 0.00000 0.00008 0.00008 1.93768 A10 1.88287 0.00000 0.00000 0.00001 0.00001 1.88288 A11 1.88281 0.00000 0.00000 0.00000 0.00000 1.88281 A12 1.88282 0.00000 0.00000 -0.00001 -0.00001 1.88281 D1 -1.04751 0.00001 0.00000 -0.00027 -0.00027 -1.04778 D2 1.04698 0.00001 0.00000 -0.00031 -0.00031 1.04667 D3 3.14136 0.00001 0.00000 -0.00034 -0.00034 3.14101 D4 1.04721 0.00000 0.00000 -0.00050 -0.00050 1.04671 D5 -3.14148 -0.00001 0.00000 -0.00054 -0.00054 3.14116 D6 -1.04711 -0.00001 0.00000 -0.00058 -0.00058 -1.04769 D7 -3.14144 -0.00001 0.00000 -0.00055 -0.00055 3.14120 D8 -1.04695 -0.00001 0.00000 -0.00059 -0.00059 -1.04753 D9 1.04743 -0.00001 0.00000 -0.00062 -0.00062 1.04681 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.237685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6678 -DE/DX = 0.0 ! ! R4 R(1,8) 1.2099 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0184 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0185 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5858 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8592 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5986 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8853 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.586 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0207 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0247 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0162 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8806 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.8771 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.8776 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.018 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.9876 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 179.9864 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0007 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0063 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -59.9949 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 180.0089 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -59.9855 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 60.0133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.936649 0.000060 -0.000026 2 1 0 1.241338 -0.687135 -0.948010 3 1 0 1.241530 1.164562 -0.120784 4 7 0 -0.731152 0.000003 -0.000006 5 1 0 -1.096491 0.387854 -0.867931 6 1 0 -1.096511 -0.945584 0.098156 7 1 0 -1.096408 0.557792 0.769854 8 1 0 1.241362 -0.477809 1.068886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209854 0.000000 3 H 1.209793 2.028074 0.000000 4 N 1.667801 2.293815 2.293961 0.000000 5 H 2.244393 2.574385 2.574460 1.018428 0.000000 6 H 2.244465 2.574257 3.157069 1.018459 1.646627 7 H 2.244349 3.156890 2.574366 1.018442 1.646578 8 H 1.209868 2.027729 2.027979 2.293828 3.156927 6 7 8 6 H 0.000000 7 H 1.646608 0.000000 8 H 2.574253 2.574307 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4862450 17.5062193 17.5056635 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|NPA11|0 9-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NPA_NH3 BH3_Freq||0,1|B,0.936649,0.00006,-0.000026|H,1.241338,-0.687135,-0.948 01|H,1.24153,1.164562,-0.120784|N,-0.731152,0.000003,-0.000006|H,-1.09 6491,0.387854,-0.867931|H,-1.096511,-0.945584,0.098156|H,-1.096408,0.5 57792,0.769854|H,1.241362,-0.477809,1.068886||Version=EM64W-G09RevD.01 |HF=-83.2246892|RMSD=6.184e-009|RMSF=2.096e-005|Dipole=-2.189124,0.000 1619,0.0000041|Quadrupole=-0.2652453,0.1329526,0.1322927,0.0003552,-0. 0000821,-0.0000616|PG=C01 [X(B1H6N1)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. 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 Wed Oct 09 18:39:20 2013.