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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: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ob810\3rdyearlab\Module 2\NH3BH3\NH3BH3_OPT_321G_OB810.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- BH3NH3 Optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24141 1.03025 0.55624 H 1.24132 -0.9969 0.61406 H 1.24136 -0.03339 -1.17035 H -1.09692 -0.83681 -0.45099 H -1.09693 0.02787 0.95019 H -1.09683 0.80902 -0.49919 B 0.93723 -0.00001 0.00002 N -0.73137 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 estimate D2E/DX2 ! ! R2 R(2,7) 1.2097 estimate D2E/DX2 ! ! R3 R(3,7) 1.2097 estimate D2E/DX2 ! ! R4 R(4,8) 1.0185 estimate D2E/DX2 ! ! R5 R(5,8) 1.0185 estimate D2E/DX2 ! ! R6 R(6,8) 1.0185 estimate D2E/DX2 ! ! R7 R(7,8) 1.6686 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.9077 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8998 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5639 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9012 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5598 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5597 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8647 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8692 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0346 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8629 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0338 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0296 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9578 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9569 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0384 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9518 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0491 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9556 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0451 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.954 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9587 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 1.241411 1.030253 0.556235 2 1 0 1.241316 -0.996904 0.614056 3 1 0 1.241357 -0.033390 -1.170351 4 1 0 -1.096918 -0.836810 -0.450989 5 1 0 -1.096933 0.027866 0.950193 6 1 0 -1.096830 0.809024 -0.499191 7 5 0 0.937231 -0.000007 0.000021 8 7 0 -0.731365 -0.000001 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027981 0.000000 3 H 2.027914 2.027922 0.000000 4 H 3.157247 2.574352 2.574975 0.000000 5 H 2.574458 2.574985 3.157223 1.646504 0.000000 6 H 2.574925 3.157154 2.574342 1.646540 1.646488 7 B 1.209684 1.209674 1.209701 2.245309 2.245312 8 N 2.294052 2.293984 2.294003 1.018461 1.018479 6 7 8 6 H 0.000000 7 B 2.245250 0.000000 8 N 1.018464 1.668596 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 -1.241411 1.027328 -0.561619 2 1 0 -1.241316 -1.000104 -0.608831 3 1 0 -1.241357 -0.027265 1.170510 4 1 0 1.096918 -0.834438 0.455362 5 1 0 1.096933 0.022893 -0.950325 6 1 0 1.096830 0.811625 0.494951 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4890587 17.4947421 17.4945785 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353397639 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. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246902205 A.U. after 11 cycles Convg = 0.6340D-08 -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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22072 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65285 0.65288 0.66871 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95672 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76079 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18125 2.27051 2.27054 2.29433 Alpha virt. eigenvalues -- 2.44337 2.44343 2.44761 2.69184 2.69188 Alpha virt. eigenvalues -- 2.72483 2.90676 2.90679 3.04093 3.16382 Alpha virt. eigenvalues -- 3.21925 3.21927 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766675 -0.020041 -0.020049 0.003399 -0.001440 -0.001432 2 H -0.020041 0.766679 -0.020045 -0.001439 -0.001433 0.003400 3 H -0.020049 -0.020045 0.766708 -0.001434 0.003400 -0.001440 4 H 0.003399 -0.001439 -0.001434 0.418977 -0.021364 -0.021359 5 H -0.001440 -0.001433 0.003400 -0.021364 0.418995 -0.021364 6 H -0.001432 0.003400 -0.001440 -0.021359 -0.021364 0.418983 7 B 0.417388 0.417389 0.417381 -0.017509 -0.017509 -0.017512 8 N -0.027557 -0.027564 -0.027560 0.338508 0.338503 0.338505 7 8 1 H 0.417388 -0.027557 2 H 0.417389 -0.027564 3 H 0.417381 -0.027560 4 H -0.017509 0.338508 5 H -0.017509 0.338503 6 H -0.017512 0.338505 7 B 3.581756 0.182674 8 N 0.182674 6.476239 Mulliken atomic charges: 1 1 H -0.116942 2 H -0.116945 3 H -0.116961 4 H 0.302220 5 H 0.302212 6 H 0.302220 7 B 0.035943 8 N -0.591747 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314906 8 N 0.314906 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5622 Y= 0.0001 Z= -0.0001 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1047 YY= -15.5734 ZZ= -15.5738 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1772 ZZ= 0.1768 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3856 YYY= -0.1132 ZZZ= -1.5866 XYY= 8.1055 XXY= -0.0002 XXZ= -0.0004 XZZ= 8.1055 YZZ= 0.1137 YYZ= 1.5865 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7174 YYYY= -34.2843 ZZZZ= -34.2842 XXXY= -0.0003 XXXZ= -0.0002 YYYX= -0.0576 YYYZ= 0.0000 ZZZX= -0.7815 ZZZY= -0.0001 XXYY= -23.5217 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7816 ZZXY= 0.0575 N-N= 4.043533976386D+01 E-N=-2.729588579439D+02 KE= 8.236781554108D+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 0.000037553 0.000010008 0.000012571 2 1 0.000048475 -0.000013634 0.000017075 3 1 0.000038708 -0.000005305 -0.000007255 4 1 0.000026962 -0.000005708 -0.000016492 5 1 0.000043139 -0.000003891 0.000001135 6 1 0.000019964 0.000006144 -0.000009745 7 5 -0.000256326 0.000003082 -0.000029930 8 7 0.000041525 0.000009304 0.000032641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256326 RMS 0.000057373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131590 RMS 0.000036891 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 0.05426 0.06608 0.06609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19601 0.23970 0.23972 0.23972 Eigenvalues --- 0.44582 0.44584 0.44585 RFO step: Lambda=-2.29078112D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041383 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 0.00002 0.00000 0.00010 0.00010 2.28607 R2 2.28595 0.00003 0.00000 0.00014 0.00014 2.28609 R3 2.28600 0.00002 0.00000 0.00006 0.00006 2.28607 R4 1.92461 0.00000 0.00000 0.00001 0.00001 1.92462 R5 1.92465 -0.00002 0.00000 -0.00004 -0.00004 1.92461 R6 1.92462 0.00000 0.00000 0.00001 0.00001 1.92463 R7 3.15319 -0.00013 0.00000 -0.00067 -0.00067 3.15252 A1 1.98806 -0.00005 0.00000 -0.00034 -0.00034 1.98772 A2 1.98793 -0.00003 0.00000 -0.00019 -0.00019 1.98774 A3 1.82498 0.00004 0.00000 0.00025 0.00025 1.82523 A4 1.98795 -0.00004 0.00000 -0.00024 -0.00024 1.98771 A5 1.82491 0.00006 0.00000 0.00034 0.00034 1.82525 A6 1.82491 0.00006 0.00000 0.00037 0.00037 1.82528 A7 1.88259 0.00004 0.00000 0.00023 0.00023 1.88283 A8 1.88267 0.00002 0.00000 0.00009 0.00009 1.88277 A9 1.93792 -0.00003 0.00000 -0.00019 -0.00019 1.93773 A10 1.88256 0.00003 0.00000 0.00023 0.00023 1.88279 A11 1.93791 -0.00004 0.00000 -0.00022 -0.00022 1.93769 A12 1.93783 -0.00002 0.00000 -0.00012 -0.00012 1.93772 D1 -3.14086 0.00000 0.00000 -0.00079 -0.00079 3.14154 D2 -1.04644 0.00000 0.00000 -0.00077 -0.00077 -1.04722 D3 1.04787 0.00001 0.00000 -0.00070 -0.00070 1.04716 D4 -1.04636 -0.00001 0.00000 -0.00091 -0.00091 -1.04727 D5 1.04805 -0.00001 0.00000 -0.00089 -0.00089 1.04716 D6 -3.14082 0.00000 0.00000 -0.00082 -0.00082 3.14154 D7 1.04798 0.00000 0.00000 -0.00086 -0.00086 1.04712 D8 -3.14079 0.00000 0.00000 -0.00084 -0.00084 3.14155 D9 -1.04648 0.00000 0.00000 -0.00077 -0.00077 -1.04725 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-1.145396D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9077 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8998 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5639 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.9012 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5598 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5597 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8647 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8692 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0346 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8629 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0338 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0296 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0422 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9569 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0384 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9518 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0491 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0444 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0451 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.046 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241411 1.030253 0.556235 2 1 0 1.241316 -0.996904 0.614056 3 1 0 1.241357 -0.033390 -1.170351 4 1 0 -1.096918 -0.836810 -0.450989 5 1 0 -1.096933 0.027866 0.950193 6 1 0 -1.096830 0.809024 -0.499191 7 5 0 0.937231 -0.000007 0.000021 8 7 0 -0.731365 -0.000001 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027981 0.000000 3 H 2.027914 2.027922 0.000000 4 H 3.157247 2.574352 2.574975 0.000000 5 H 2.574458 2.574985 3.157223 1.646504 0.000000 6 H 2.574925 3.157154 2.574342 1.646540 1.646488 7 B 1.209684 1.209674 1.209701 2.245309 2.245312 8 N 2.294052 2.293984 2.294003 1.018461 1.018479 6 7 8 6 H 0.000000 7 B 2.245250 0.000000 8 N 1.018464 1.668596 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 -1.241411 1.027328 -0.561619 2 1 0 -1.241316 -1.000104 -0.608831 3 1 0 -1.241357 -0.027265 1.170510 4 1 0 1.096918 -0.834438 0.455362 5 1 0 1.096933 0.022893 -0.950325 6 1 0 1.096830 0.811625 0.494951 7 5 0 -0.937231 -0.000007 -0.000021 8 7 0 0.731365 -0.000001 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4890587 17.4947421 17.4945785 1|1|UNPC-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|OB810|18-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BH3NH3 Optimisation||0,1|H,1. 241411,1.030253,0.556235|H,1.241316,-0.996904,0.614056|H,1.241357,-0.0 3339,-1.170351|H,-1.096918,-0.83681,-0.450989|H,-1.096933,0.027866,0.9 50193|H,-1.09683,0.809024,-0.499191|B,0.937231,-0.000007,0.000021|N,-0 .731365,-0.000001,-0.000008||Version=EM64W-G09RevC.01|State=1-A|HF=-83 .2246902|RMSD=6.340e-009|RMSF=5.737e-005|Dipole=-2.1883453,0.0000514,0 .0000297|Quadrupole=-0.2632207,0.1317755,0.1314451,0.000042,-0.0000272 ,0.0000302|PG=C01 [X(B1H6N1)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 15:32:45 2013.