Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/NH3BH3/Gau-5378.inp" -scrdir="/Users/yf1411/Documents/NH3BH3/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5402. 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. 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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 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: EM64M-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %chk=nh3bh3_opt.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24166 1.04412 0.53017 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) 107.8685 estimate D2E/DX2 ! ! A3 A(4,7,8) 111.0263 estimate D2E/DX2 ! ! A4 A(5,7,6) 107.8696 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) 113.876 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) -179.9993 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0002 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0016 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 1.044125 0.530174 2 1 0 -1.241740 -0.062888 -1.169301 3 1 0 -1.241801 -0.981172 0.639123 4 1 0 1.096731 -0.847743 -0.430473 5 1 0 1.096822 0.796648 -0.518891 6 1 0 1.096784 0.051013 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 2.028225 2.028212 0.000000 4 H 3.157540 2.574939 2.574989 0.000000 5 H 2.574929 2.575016 3.157657 1.646766 0.000000 6 H 2.574939 3.157608 2.575004 1.646744 1.646754 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 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 1.054835 -0.508531 2 1 0 1.241740 -0.086986 1.167756 3 1 0 1.241801 -0.967785 -0.659219 4 1 0 -1.096731 -0.856439 0.412901 5 1 0 -1.096822 0.785779 0.535208 6 1 0 -1.096784 0.070579 -0.948129 7 7 0 -0.731271 -0.000003 0.000004 8 5 0 0.936808 0.000008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681139 17.4992734 17.4992376 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 40.4350518362 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=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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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) = -83.2246896633 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -- -14.41343 -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 -- 0.22064 0.24955 0.45500 0.45501 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 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766737 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766730 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766706 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418957 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418968 7 N -0.027552 -0.027547 -0.027542 0.338485 0.338489 0.338487 8 B 0.417339 0.417339 0.417345 -0.017536 -0.017533 -0.017534 7 8 1 H -0.027552 0.417339 2 H -0.027547 0.417339 3 H -0.027542 0.417345 4 H 0.338485 -0.017536 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475926 0.182847 8 B 0.182847 3.582066 Mulliken charges: 1 1 H -0.116972 2 H -0.116968 3 H -0.116955 4 H 0.302272 5 H 0.302277 6 H 0.302272 7 N -0.591595 8 B 0.035667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315227 8 B -0.315227 Electronic spatial extent (au): = 117.9532 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= -0.0002 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= -0.0002 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3932 YYY= -0.3527 ZZZ= -1.5525 XYY= -8.1087 XXY= 0.0001 XXZ= -0.0001 XZZ= -8.1087 YZZ= 0.3519 YYZ= 1.5524 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= -0.0005 XXXZ= 0.0000 YYYX= 0.1731 YYYZ= 0.0000 ZZZX= 0.7648 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0002 YYXZ= -0.7649 ZZXY= -0.1735 N-N= 4.043505183617D+01 E-N=-2.729566995370D+02 KE= 8.236643114358D+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 0.000036646 -0.000104514 -0.000048247 2 1 0.000046943 0.000002662 0.000118248 3 1 0.000041406 0.000094488 -0.000061076 4 1 -0.000049976 0.000089447 0.000034317 5 1 -0.000046437 -0.000075149 0.000051366 6 1 -0.000062674 -0.000003070 -0.000096595 7 7 0.000066185 -0.000022437 0.000016656 8 5 -0.000032092 0.000018571 -0.000014668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118248 RMS 0.000060311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127842 RMS 0.000056940 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=-3.33245634D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037765 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 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 -0.00013 0.00000 -0.00053 -0.00053 2.28612 R3 2.28665 -0.00012 0.00000 -0.00049 -0.00049 2.28616 R4 1.92486 -0.00011 0.00000 -0.00024 -0.00024 1.92462 R5 1.92485 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R6 1.92487 -0.00011 0.00000 -0.00026 -0.00026 1.92461 R7 3.15221 -0.00009 0.00000 -0.00047 -0.00047 3.15174 A1 1.88271 0.00001 0.00000 0.00004 0.00004 1.88275 A2 1.88266 0.00002 0.00000 0.00017 0.00017 1.88283 A3 1.93778 -0.00001 0.00000 -0.00005 -0.00005 1.93773 A4 1.88268 0.00002 0.00000 0.00008 0.00008 1.88276 A5 1.93786 -0.00001 0.00000 -0.00009 -0.00009 1.93777 A6 1.93782 -0.00002 0.00000 -0.00013 -0.00013 1.93769 A7 1.98751 0.00002 0.00000 0.00014 0.00014 1.98764 A8 1.98751 0.00001 0.00000 0.00003 0.00003 1.98755 A9 1.82548 -0.00001 0.00000 -0.00003 -0.00003 1.82545 A10 1.98748 0.00001 0.00000 0.00006 0.00006 1.98755 A11 1.82554 -0.00002 0.00000 -0.00010 -0.00010 1.82544 A12 1.82559 -0.00002 0.00000 -0.00016 -0.00016 1.82543 D1 -3.14158 0.00000 0.00000 0.00050 0.00050 -3.14108 D2 -1.04720 0.00001 0.00000 0.00060 0.00060 -1.04661 D3 1.04720 0.00000 0.00000 0.00055 0.00055 1.04775 D4 -1.04715 0.00000 0.00000 0.00046 0.00046 -1.04670 D5 1.04722 0.00000 0.00000 0.00055 0.00055 1.04778 D6 -3.14156 0.00000 0.00000 0.00051 0.00051 -3.14106 D7 1.04727 0.00000 0.00000 0.00041 0.00041 1.04768 D8 -3.14154 0.00000 0.00000 0.00050 0.00050 -3.14104 D9 -1.04714 0.00000 0.00000 0.00046 0.00046 -1.04668 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.666226D-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) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -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) 107.8712 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8685 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0263 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8696 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0312 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0287 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8758 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5923 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8743 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5957 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5987 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9993 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0002 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9975 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0016 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9982 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0039 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.997 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241656 1.044125 0.530174 2 1 0 -1.241740 -0.062888 -1.169301 3 1 0 -1.241801 -0.981172 0.639123 4 1 0 1.096731 -0.847743 -0.430473 5 1 0 1.096822 0.796648 -0.518891 6 1 0 1.096784 0.051013 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 2.028225 2.028212 0.000000 4 H 3.157540 2.574939 2.574989 0.000000 5 H 2.574929 2.575016 3.157657 1.646766 0.000000 6 H 2.574939 3.157608 2.575004 1.646744 1.646754 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 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 1.054835 -0.508531 2 1 0 1.241740 -0.086986 1.167756 3 1 0 1.241801 -0.967785 -0.659219 4 1 0 -1.096731 -0.856439 0.412901 5 1 0 -1.096822 0.785779 0.535208 6 1 0 -1.096784 0.070579 -0.948129 7 7 0 -0.731271 -0.000003 0.000004 8 5 0 0.936808 0.000008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681139 17.4992734 17.4992376 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\YF1411\31-Jan-201 4\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\NH3BH3 Optimisation\\0, 1\H,-1.241656,1.044125,0.530174\H,-1.24174,-0.062888,-1.169301\H,-1.24 1801,-0.981172,0.639123\H,1.096731,-0.847743,-0.430473\H,1.096822,0.79 6648,-0.518891\H,1.096784,0.051013,0.949383\N,0.731271,-0.000003,-0.00 0004\B,-0.936808,0.000008,0.000003\\Version=EM64M-G09RevD.01\State=1-A \HF=-83.2246897\RMSD=6.289e-09\RMSF=6.031e-05\Dipole=2.1894499,-0.0000 789,0.0000179\Quadrupole=-0.2643315,0.1322023,0.1321291,0.0001207,0.00 00028,-0.0000398\PG=C01 [X(B1H6N1)]\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 14.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 13:02:56 2014.