Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66452/Gau-7233.inp -scrdir=/home/scan-user-1/run/66452/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7234. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967250.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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=15/3(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=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; ------------------- NH3BH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.15012 0.45818 -0.85889 H -2.48546 -1.04929 -0.61743 H -1.79685 -0.03602 0.99889 H -0.58726 -2.27635 0.61613 H -0.06236 -1.87586 -0.8925 H 0.49711 -1.05266 0.41941 N -0.32588 -1.49646 0.01533 B -1.58129 -0.40797 -0.13223 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) 1.2101 estimate D2E/DX2 ! ! R3 R(3,8) 1.2101 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) 107.8722 estimate D2E/DX2 ! ! A2 A(4,7,6) 107.8744 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0188 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8673 estimate D2E/DX2 ! ! A5 A(5,7,8) 111.0335 estimate D2E/DX2 ! ! A6 A(6,7,8) 111.0296 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.8814 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.879 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.5977 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.8671 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.5945 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.5926 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9734 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0193 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9696 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.027 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9803 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9692 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9736 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9809 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0302 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 -1.150119 0.458175 -0.858886 2 1 0 -2.485460 -1.049290 -0.617425 3 1 0 -1.796846 -0.036021 0.998887 4 1 0 -0.587256 -2.276352 0.616129 5 1 0 -0.062357 -1.875861 -0.892503 6 1 0 0.497105 -1.052660 0.419406 7 7 0 -0.325884 -1.496460 0.015327 8 5 0 -1.581294 -0.407967 -0.132234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028273 0.000000 3 H 2.028252 2.028144 0.000000 4 H 3.157550 2.574979 2.574625 0.000000 5 H 2.575283 2.574940 3.157660 1.646779 0.000000 6 H 2.574879 3.157645 2.575182 1.646803 1.646743 7 N 2.294387 2.294364 2.294341 1.018582 1.018600 8 B 1.210015 1.210050 1.210058 2.244776 2.244970 6 7 8 6 H 0.000000 7 N 1.018602 0.000000 8 B 2.244923 1.668126 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): 73.4672838 17.4987263 17.4984601 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345927863 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246872983 A.U. after 11 cycles Convg = 0.6914D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26701 -0.26698 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22062 Alpha virt. eigenvalues -- 0.22065 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88738 0.95653 0.95657 0.99941 Alpha virt. eigenvalues -- 1.18496 1.18500 1.44146 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66066 1.76065 1.76071 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18094 2.27029 2.27033 2.29434 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44795 2.69147 2.69154 Alpha virt. eigenvalues -- 2.72442 2.90642 2.90647 3.04019 3.16343 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766702 -0.020032 -0.020036 0.003399 -0.001435 -0.001439 2 H -0.020032 0.766729 -0.020049 -0.001436 -0.001442 0.003399 3 H -0.020036 -0.020049 0.766737 -0.001440 0.003400 -0.001438 4 H 0.003399 -0.001436 -0.001440 0.418945 -0.021355 -0.021352 5 H -0.001435 -0.001442 0.003400 -0.021355 0.418970 -0.021361 6 H -0.001439 0.003399 -0.001438 -0.021352 -0.021361 0.418965 7 N -0.027547 -0.027545 -0.027546 0.338494 0.338483 0.338485 8 B 0.417346 0.417341 0.417340 -0.017535 -0.017529 -0.017531 7 8 1 H -0.027547 0.417346 2 H -0.027545 0.417341 3 H -0.027546 0.417340 4 H 0.338494 -0.017535 5 H 0.338483 -0.017529 6 H 0.338485 -0.017531 7 N 6.475956 0.182828 8 B 0.182828 3.582065 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116966 3 H -0.116967 4 H 0.302280 5 H 0.302270 6 H 0.302273 7 N -0.591609 8 B 0.035676 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315215 8 B -0.315215 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 234.2383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1881 Y= -3.6312 Z= 0.4922 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2166 YY= -8.3998 ZZ= -15.6279 XY= -0.8249 XZ= -0.6737 YZ= -0.2918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4685 YY= 7.3483 ZZ= 0.1202 XY= -0.8249 XZ= -0.6737 YZ= -0.2918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.1883 YYY= 23.1638 ZZZ= 2.9854 XYY= 15.6192 XXY= 17.4395 XXZ= 2.6852 XZZ= 19.5095 YZZ= 10.1503 YYZ= 2.1498 XYZ= 1.4951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1217 YYYY= -92.3612 ZZZZ= -35.4814 XXXY= -39.7030 XXXZ= -8.2715 YYYX= -19.7990 YYYZ= -4.1591 ZZZX= -6.4706 ZZZY= 0.3117 XXYY= -54.6480 XXZZ= -40.8522 YYZZ= -20.9003 XXYZ= -3.1327 YYXZ= -5.3554 ZZXY= -9.0200 N-N= 4.043459278626D+01 E-N=-2.729557858657D+02 KE= 8.236639136094D+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 1 -0.000030184 -0.000093569 0.000067260 2 1 0.000096597 0.000059471 0.000047924 3 1 0.000031210 -0.000036689 -0.000114055 4 1 0.000012907 0.000092418 -0.000059809 5 1 -0.000040292 0.000042343 0.000094933 6 1 -0.000095807 -0.000039133 -0.000041894 7 7 0.000040214 -0.000039650 0.000009074 8 5 -0.000014645 0.000014809 -0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114055 RMS 0.000059714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121633 RMS 0.000057450 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 0.05426 0.05428 0.06602 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23945 0.23946 0.23948 Eigenvalues --- 0.44562 0.44562 0.44565 RFO step: Lambda=-3.27955109D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029522 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 2.28660 -0.00012 0.00000 -0.00051 -0.00051 2.28609 R2 2.28666 -0.00012 0.00000 -0.00051 -0.00051 2.28616 R3 2.28668 -0.00012 0.00000 -0.00051 -0.00051 2.28617 R4 1.92484 -0.00011 0.00000 -0.00025 -0.00025 1.92459 R5 1.92488 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R6 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R7 3.15230 -0.00010 0.00000 -0.00050 -0.00050 3.15180 A1 1.88273 0.00001 0.00000 0.00008 0.00008 1.88280 A2 1.88276 0.00001 0.00000 0.00008 0.00008 1.88284 A3 1.93764 -0.00001 0.00000 -0.00007 -0.00007 1.93757 A4 1.88264 0.00001 0.00000 0.00008 0.00008 1.88272 A5 1.93790 -0.00001 0.00000 -0.00008 -0.00008 1.93782 A6 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A7 1.98761 0.00001 0.00000 0.00007 0.00007 1.98767 A8 1.98756 0.00001 0.00000 0.00007 0.00007 1.98763 A9 1.82557 -0.00001 0.00000 -0.00009 -0.00009 1.82549 A10 1.98736 0.00001 0.00000 0.00007 0.00007 1.98743 A11 1.82552 -0.00001 0.00000 -0.00008 -0.00008 1.82544 A12 1.82549 -0.00001 0.00000 -0.00008 -0.00008 1.82540 D1 3.14113 0.00000 0.00000 -0.00002 -0.00002 3.14110 D2 -1.04753 0.00000 0.00000 -0.00003 -0.00003 -1.04756 D3 1.04667 0.00000 0.00000 -0.00002 -0.00002 1.04664 D4 -1.04767 0.00000 0.00000 -0.00003 -0.00003 -1.04769 D5 1.04685 0.00000 0.00000 -0.00003 -0.00003 1.04683 D6 3.14106 0.00000 0.00000 -0.00002 -0.00002 3.14103 D7 1.04674 0.00000 0.00000 -0.00002 -0.00002 1.04671 D8 3.14126 0.00000 0.00000 -0.00003 -0.00003 3.14123 D9 -1.04772 0.00000 0.00000 -0.00002 -0.00002 -1.04775 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.639776D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.2101 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.2101 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8722 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8744 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0188 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8673 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0335 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0296 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8814 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.879 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5977 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8671 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5945 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5926 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9734 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0193 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9696 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.027 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9803 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9692 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9736 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9809 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.150119 0.458175 -0.858886 2 1 0 -2.485460 -1.049290 -0.617425 3 1 0 -1.796846 -0.036021 0.998887 4 1 0 -0.587256 -2.276352 0.616129 5 1 0 -0.062357 -1.875861 -0.892503 6 1 0 0.497105 -1.052660 0.419406 7 7 0 -0.325884 -1.496460 0.015327 8 5 0 -1.581294 -0.407967 -0.132234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028273 0.000000 3 H 2.028252 2.028144 0.000000 4 H 3.157550 2.574979 2.574625 0.000000 5 H 2.575283 2.574940 3.157660 1.646779 0.000000 6 H 2.574879 3.157645 2.575182 1.646803 1.646743 7 N 2.294387 2.294364 2.294341 1.018582 1.018600 8 B 1.210015 1.210050 1.210058 2.244776 2.244970 6 7 8 6 H 0.000000 7 N 1.018602 0.000000 8 B 2.244923 1.668126 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): 73.4672838 17.4987263 17.4984601 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\21-Nov- 2012\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\NH3BH3 optimi sation\\0,1\H,-1.150119,0.458175,-0.858886\H,-2.48546,-1.04929,-0.6174 25\H,-1.796846,-0.036021,0.998887\H,-0.587256,-2.276352,0.616129\H,-0. 062357,-1.875861,-0.892503\H,0.497105,-1.05266,0.419406\N,-0.325884,-1 .49646,0.015327\B,-1.581294,-0.407967,-0.132234\\Version=EM64L-G09RevC .01\HF=-83.2246873\RMSD=6.914e-09\RMSF=5.971e-05\Dipole=1.6477245,-1.4 286184,0.1936483\Quadrupole=-5.5526612,5.4632879,0.0893733,-0.613312,- 0.5009054,-0.2169325\PG=C01 [X(B1H6N1)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 15:18:52 2012.